- candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=1.0 volume=0.01 rsupport=1.0 tsupport=1.5 q uality=0.2 violation=0.0 Peak 2 (11.10, 11.10, 134.86 ppm): 1 diagonal assignment: * HE1 TRP 49 - HE1 TRP 49 (1.00) kept Peak 3 (8.71, 8.71, 131.46 ppm): 1 diagonal assignment: * HN ALA 20 - HN ALA 20 (1.00) kept Peak 4 (8.93, 8.93, 131.32 ppm): 1 diagonal assignment: * HN ILE 19 - HN ILE 19 (1.00) kept Peak 5 (10.20, 10.20, 129.00 ppm): 1 diagonal assignment: * HE1 TRP 27 - HE1 TRP 27 (1.00) kept Peak 6 (8.53, 8.53, 128.95 ppm): 1 diagonal assignment: * HN VAL 75 - HN VAL 75 (1.00) kept Peak 7 (9.14, 9.14, 128.89 ppm): 1 diagonal assignment: * HN VAL 108 - HN VAL 108 (1.00) kept Peak 8 (9.10, 9.10, 128.88 ppm): 1 diagonal assignment: * HN ASP- 76 - HN ASP- 76 (1.00) kept Peak 9 (7.45, 7.45, 128.80 ppm): 1 diagonal assignment: * HN ALA 124 - HN ALA 124 (1.00) kept Peak 10 (10.56, 10.56, 128.74 ppm): 1 diagonal assignment: * HE1 TRP 87 - HE1 TRP 87 (1.00) kept Peak 11 (9.38, 9.38, 128.74 ppm): 1 diagonal assignment: * HN LEU 104 - HN LEU 104 (1.00) kept Peak 12 (8.15, 8.15, 128.27 ppm): 1 diagonal assignment: * HN LEU 71 - HN LEU 71 (1.00) kept Peak 13 (9.02, 9.02, 128.16 ppm): 1 diagonal assignment: * HN VAL 41 - HN VAL 41 (1.00) kept Peak 14 (8.88, 8.88, 128.13 ppm): 1 diagonal assignment: * HN LEU 40 - HN LEU 40 (1.00) kept Peak 15 (10.11, 10.11, 128.03 ppm): 1 diagonal assignment: * HN GLU- 100 - HN GLU- 100 (1.00) kept Peak 16 (9.36, 9.36, 127.59 ppm): 1 diagonal assignment: * HN PHE 72 - HN PHE 72 (1.00) kept Peak 17 (8.62, 8.62, 127.39 ppm): 1 diagonal assignment: * HN GLN 90 - HN GLN 90 (1.00) kept Peak 18 (7.41, 7.41, 127.14 ppm): 1 diagonal assignment: * HN ALA 57 - HN ALA 57 (1.00) kept Peak 19 (8.95, 8.95, 126.35 ppm): 1 diagonal assignment: * HN VAL 42 - HN VAL 42 (1.00) kept Peak 20 (9.16, 9.16, 125.94 ppm): 1 diagonal assignment: * HN VAL 43 - HN VAL 43 (1.00) kept Peak 21 (8.74, 8.74, 125.75 ppm): 1 diagonal assignment: * HN PHE 45 - HN PHE 45 (1.00) kept Peak 22 (7.58, 7.58, 125.75 ppm): 1 diagonal assignment: * HN LYS+ 111 - HN LYS+ 111 (1.00) kept Peak 23 (9.69, 9.69, 125.68 ppm): 1 diagonal assignment: * HN LEU 98 - HN LEU 98 (1.00) kept Peak 24 (9.57, 9.57, 125.50 ppm): 1 diagonal assignment: * HN VAL 107 - HN VAL 107 (1.00) kept Peak 25 (9.87, 9.87, 125.46 ppm): 1 diagonal assignment: * HN PHE 95 - HN PHE 95 (1.00) kept Peak 26 (8.37, 8.37, 125.10 ppm): 1 diagonal assignment: * HN ALA 12 - HN ALA 12 (0.72) kept Peak 27 (7.98, 7.98, 124.64 ppm): 1 diagonal assignment: * HN VAL 70 - HN VAL 70 (1.00) kept Peak 28 (8.31, 8.31, 124.24 ppm): 1 diagonal assignment: * HN ASP- 86 - HN ASP- 86 (1.00) kept Peak 29 (8.49, 8.49, 124.18 ppm): 1 diagonal assignment: * HN LYS+ 112 - HN LYS+ 112 (1.00) kept Peak 30 (8.39, 8.39, 124.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 31 (8.40, 8.40, 123.79 ppm): 1 diagonal assignment: * HN PHE 97 - HN PHE 97 (1.00) kept Peak 32 (6.59, 6.59, 123.60 ppm): 1 diagonal assignment: * HN VAL 83 - HN VAL 83 (0.75) kept Peak 33 (9.32, 9.32, 123.66 ppm): 1 diagonal assignment: * HN MET 96 - HN MET 96 (0.89) kept Peak 34 (8.78, 8.78, 123.55 ppm): 1 diagonal assignment: * HN ASP- 44 - HN ASP- 44 (1.00) kept Peak 35 (9.21, 9.21, 123.27 ppm): 1 diagonal assignment: * HN VAL 24 - HN VAL 24 (1.00) kept Peak 36 (7.73, 7.73, 123.24 ppm): 2 diagonal assignments: * HN TRP 27 - HN TRP 27 (1.00) kept HN ALA 91 - HN ALA 91 (0.10) kept Peak 37 (8.40, 8.40, 122.87 ppm): 1 diagonal assignment: * HN LEU 115 - HN LEU 115 (1.00) kept Peak 38 (7.72, 7.72, 122.85 ppm): 2 diagonal assignments: * HN ALA 91 - HN ALA 91 (1.00) kept HN TRP 27 - HN TRP 27 (0.10) kept Peak 39 (8.32, 8.32, 122.30 ppm): 1 diagonal assignment: * HN GLU- 14 - HN GLU- 14 (0.70) kept Peak 40 (8.48, 8.48, 122.27 ppm): 1 diagonal assignment: * HN MET 11 - HN MET 11 (1.00) kept Peak 41 (8.75, 8.75, 122.21 ppm): 1 diagonal assignment: * HN ALA 110 - HN ALA 110 (1.00) kept Peak 42 (8.62, 8.62, 122.05 ppm): 1 diagonal assignment: * HN ILE 103 - HN ILE 103 (1.00) kept Peak 43 (8.16, 8.16, 121.97 ppm): 1 diagonal assignment: * HN GLU- 114 - HN GLU- 114 (1.00) kept Peak 44 (6.60, 6.60, 121.96 ppm): 1 diagonal assignment: * HN CYS 50 - HN CYS 50 (1.00) kept Peak 45 (7.29, 7.29, 121.74 ppm): 1 diagonal assignment: * HN LYS+ 81 - HN LYS+ 81 (1.00) kept Peak 46 (8.02, 8.02, 121.50 ppm): 1 diagonal assignment: * HN GLU- 79 - HN GLU- 79 (0.61) kept Peak 47 (7.82, 7.82, 121.71 ppm): 1 diagonal assignment: * HN ALA 88 - HN ALA 88 (1.00) kept Peak 48 (8.08, 8.08, 121.56 ppm): 2 diagonal assignments: * HN ALA 34 - HN ALA 34 (1.00) kept HN LEU 80 - HN LEU 80 (0.89) kept Peak 49 (7.46, 7.46, 121.46 ppm): 1 diagonal assignment: * HN LEU 123 - HN LEU 123 (1.00) kept Peak 50 (7.92, 7.92, 121.27 ppm): 2 diagonal assignments: * HN ILE 119 - HN ILE 119 (1.00) kept HN CYS 21 - HN CYS 21 (0.23) kept Peak 51 (8.48, 8.48, 121.30 ppm): 1 diagonal assignment: * HN LYS+ 74 - HN LYS+ 74 (0.71) kept Peak 52 (8.29, 8.29, 121.00 ppm): 1 diagonal assignment: * HN GLU- 29 - HN GLU- 29 (1.00) kept Peak 53 (7.93, 7.93, 121.01 ppm): 2 diagonal assignments: * HN CYS 21 - HN CYS 21 (1.00) kept HN ILE 119 - HN ILE 119 (0.23) kept Peak 54 (8.17, 8.17, 120.70 ppm): 2 diagonal assignments: HN PHE 60 - HN PHE 60 (0.22) kept * HN THR 118 - HN THR 118 (0.16) kept Peak 55 (7.86, 7.86, 120.86 ppm): 1 diagonal assignment: * HN ASP- 62 - HN ASP- 62 (0.86) kept Peak 56 (7.59, 7.59, 120.97 ppm): 1 diagonal assignment: * HN LEU 63 - HN LEU 63 (1.00) kept Peak 57 (7.01, 7.01, 120.97 ppm): 1 diagonal assignment: * HN ALA 47 - HN ALA 47 (1.00) kept Peak 58 (7.76, 7.76, 120.90 ppm): 1 diagonal assignment: * HN LYS+ 102 - HN LYS+ 102 (1.00) kept Peak 59 (9.10, 9.10, 120.75 ppm): 1 diagonal assignment: * HN HIS 22 - HN HIS 22 (1.00) kept Peak 60 (8.95, 8.95, 120.59 ppm): 1 diagonal assignment: * HN LEU 73 - HN LEU 73 (1.00) kept Peak 61 (7.95, 7.95, 120.58 ppm): 1 diagonal assignment: * HN LYS+ 33 - HN LYS+ 33 (1.00) kept Peak 62 (8.36, 8.36, 120.50 ppm): 1 diagonal assignment: * HN ASN 35 - HN ASN 35 (1.00) kept Peak 63 (8.78, 8.78, 120.28 ppm): 1 diagonal assignment: * HN GLU- 25 - HN GLU- 25 (1.00) kept Peak 64 (7.58, 7.58, 119.96 ppm): 1 diagonal assignment: * HN ALA 84 - HN ALA 84 (1.00) kept Peak 65 (7.34, 7.34, 119.88 ppm): 2 diagonal assignments: * HN LEU 67 - HN LEU 67 (1.00) kept HE3 TRP 27 - HE3 TRP 27 (0.03) kept Peak 66 (9.44, 9.44, 119.76 ppm): 1 diagonal assignment: * HN SER 48 - HN SER 48 (1.00) kept Peak 67 (8.06, 8.06, 119.69 ppm): 1 diagonal assignment: * HN GLN 32 - HN GLN 32 (1.00) kept Peak 68 (7.25, 7.25, 119.50 ppm): 1 diagonal assignment: * HN PHE 59 - HN PHE 59 (0.77) kept Peak 69 (7.76, 7.76, 119.36 ppm): 1 diagonal assignment: * HN GLU- 36 - HN GLU- 36 (1.00) kept Peak 70 (8.52, 8.52, 119.25 ppm): 1 diagonal assignment: * HN ASP- 78 - HN ASP- 78 (1.00) kept Peak 71 (9.27, 9.27, 119.07 ppm): 1 diagonal assignment: * HN THR 77 - HN THR 77 (1.00) kept Peak 72 (7.84, 7.84, 118.81 ppm): 2 diagonal assignments: * HN PHE 55 - HN PHE 55 (0.79) kept HN LEU 31 - HN LEU 31 (0.39) kept Peak 73 (7.91, 7.91, 118.70 ppm): 1 diagonal assignment: * HN ILE 89 - HN ILE 89 (1.00) kept Peak 74 (7.43, 7.43, 118.69 ppm): 1 diagonal assignment: * HN ALA 120 - HN ALA 120 (0.85) kept Peak 75 (8.46, 8.46, 118.59 ppm): 1 diagonal assignment: * HN MET 92 - HN MET 92 (1.00) kept Peak 76 (8.31, 8.31, 118.54 ppm): 2 diagonal assignments: * HN GLN 30 - HN GLN 30 (1.00) kept HN LYS+ 99 - HN LYS+ 99 (0.02) kept Peak 77 (6.46, 6.46, 118.53 ppm): 1 diagonal assignment: * HN ALA 64 - HN ALA 64 (1.00) kept Peak 78 (8.97, 8.97, 118.18 ppm): 1 diagonal assignment: * HN LYS+ 106 - HN LYS+ 106 (1.00) kept Peak 79 (8.33, 8.33, 118.17 ppm): 2 diagonal assignments: * HN LYS+ 99 - HN LYS+ 99 (1.00) kept HN GLN 30 - HN GLN 30 (0.02) kept Peak 80 (7.69, 7.69, 117.92 ppm): 1 diagonal assignment: * HN TRP 87 - HN TRP 87 (1.00) kept Peak 82 (7.88, 7.88, 117.58 ppm): 1 diagonal assignment: * HN LYS+ 38 - HN LYS+ 38 (1.00) kept Peak 83 (7.27, 7.27, 117.25 ppm): 1 diagonal assignment: * HN LYS+ 66 - HN LYS+ 66 (1.00) kept Peak 84 (8.46, 8.46, 117.19 ppm): 1 diagonal assignment: * HN THR 46 - HN THR 46 (1.00) kept Peak 85 (7.72, 7.72, 117.18 ppm): 1 diagonal assignment: * HN ALA 61 - HN ALA 61 (1.00) kept Peak 86 (8.17, 8.17, 116.99 ppm): 1 diagonal assignment: * HN GLN 116 - HN GLN 116 (1.00) kept Peak 87 (6.63, 6.63, 116.57 ppm): 1 diagonal assignment: * HN TRP 49 - HN TRP 49 (1.00) kept Peak 88 (7.51, 7.51, 116.39 ppm): 1 diagonal assignment: * HN LYS+ 121 - HN LYS+ 121 (0.80) kept Peak 89 (8.12, 8.12, 116.43 ppm): 1 diagonal assignment: * HN THR 26 - HN THR 26 (1.00) kept Peak 90 (7.80, 7.80, 116.22 ppm): 1 diagonal assignment: * HN ASP- 105 - HN ASP- 105 (1.00) kept Peak 91 (7.69, 7.69, 115.83 ppm): 1 diagonal assignment: * HN GLN 17 - HN GLN 17 (1.00) kept Peak 92 (8.80, 8.80, 115.33 ppm): 1 diagonal assignment: * HN ASN 28 - HN ASN 28 (1.00) kept Peak 93 (8.03, 8.03, 115.19 ppm): 1 diagonal assignment: * HN THR 94 - HN THR 94 (1.00) kept Peak 94 (8.66, 8.66, 115.11 ppm): 1 diagonal assignment: * HN SER 117 - HN SER 117 (1.00) kept Peak 95 (7.59, 7.59, 115.08 ppm): 2 diagonal assignments: * HN ILE 56 - HN ILE 56 (1.00) kept HZ2 TRP 87 - HZ2 TRP 87 (0.01) kept Peak 96 (8.60, 8.60, 114.88 ppm): 1 diagonal assignment: * HN GLY 109 - HN GLY 109 (0.75) kept Peak 97 (6.90, 6.90, 114.80 ppm): 1 diagonal assignment: * HN LYS+ 65 - HN LYS+ 65 (0.69) kept Peak 98 (8.82, 8.82, 114.58 ppm): 1 diagonal assignment: * HN ASN 69 - HN ASN 69 (1.00) kept Peak 99 (8.24, 8.24, 114.58 ppm): 1 diagonal assignment: * HN SER 13 - HN SER 13 (1.00) kept Peak 100 (7.75, 7.75, 114.55 ppm): 1 diagonal assignment: * HN THR 39 - HN THR 39 (1.00) kept Peak 101 (8.64, 8.64, 114.33 ppm): 1 diagonal assignment: * HN SER 82 - HN SER 82 (1.00) kept Peak 102 (7.24, 7.24, 114.00 ppm): 1 diagonal assignment: * HN HIS 122 - HN HIS 122 (0.31) kept Peak 103 (7.68, 7.68, 113.30 ppm): 1 diagonal assignment: * HD21 ASN 69 - HD21 ASN 69 (0.56) kept Peak 104 (6.66, 6.66, 113.30 ppm): 1 diagonal assignment: * HD22 ASN 69 - HD22 ASN 69 (0.56) kept Peak 105 (7.45, 7.45, 112.50 ppm): 1 diagonal assignment: * HE21 GLN 17 - HE21 GLN 17 (0.71) kept Peak 106 (6.81, 6.81, 112.50 ppm): 2 diagonal assignments: * HE22 GLN 17 - HE22 GLN 17 (0.71) kept HE22 GLN 32 - HE22 GLN 32 (0.31) kept Peak 107 (7.57, 7.57, 112.27 ppm): 1 diagonal assignment: * HE21 GLN 32 - HE21 GLN 32 (1.00) kept Peak 108 (6.80, 6.80, 112.28 ppm): 3 diagonal assignments: * HE22 GLN 32 - HE22 GLN 32 (1.00) kept HE22 GLN 90 - HE22 GLN 90 (0.37) kept HE22 GLN 17 - HE22 GLN 17 (0.09) kept Peak 109 (7.91, 7.91, 112.05 ppm): 1 diagonal assignment: * HN SER 37 - HN SER 37 (1.00) kept Peak 110 (7.39, 7.39, 112.01 ppm): 1 diagonal assignment: * HE21 GLN 90 - HE21 GLN 90 (1.00) kept Peak 111 (6.80, 6.80, 112.00 ppm): 2 diagonal assignments: * HE22 GLN 90 - HE22 GLN 90 (1.00) kept HE22 GLN 32 - HE22 GLN 32 (0.38) kept Peak 112 (7.61, 7.61, 111.81 ppm): 1 diagonal assignment: * HD21 ASN 28 - HD21 ASN 28 (1.00) kept Peak 113 (6.97, 6.97, 111.81 ppm): 1 diagonal assignment: * HD22 ASN 28 - HD22 ASN 28 (1.00) kept Peak 114 (7.18, 7.18, 111.61 ppm): 1 diagonal assignment: * HE21 GLN 30 - HE21 GLN 30 (1.00) kept Peak 115 (8.05, 8.05, 111.48 ppm): 1 diagonal assignment: * HN SER 85 - HN SER 85 (1.00) kept Peak 116 (7.41, 7.41, 111.00 ppm): 1 diagonal assignment: * HE21 GLN 116 - HE21 GLN 116 (1.00) kept Peak 117 (6.83, 6.83, 111.00 ppm): 1 diagonal assignment: * HE22 GLN 116 - HE22 GLN 116 (1.00) kept Peak 118 (8.66, 8.66, 110.73 ppm): 1 diagonal assignment: * HN GLY 16 - HN GLY 16 (0.96) kept Peak 119 (8.09, 8.09, 110.83 ppm): 1 diagonal assignment: * HN CYS 53 - HN CYS 53 (1.00) kept Peak 120 (7.37, 7.37, 110.13 ppm): 1 diagonal assignment: * HD21 ASN 35 - HD21 ASN 35 (1.00) kept Peak 121 (6.53, 6.53, 110.12 ppm): 1 diagonal assignment: * HD22 ASN 35 - HD22 ASN 35 (1.00) kept Peak 122 (7.33, 7.33, 104.59 ppm): 1 diagonal assignment: * HN THR 23 - HN THR 23 (1.00) kept Peak 123 (8.85, 8.85, 104.25 ppm): 1 diagonal assignment: * HN GLY 101 - HN GLY 101 (1.00) kept Peak 124 (6.64, 6.64, 111.61 ppm): 1 diagonal assignment: * HE22 GLN 30 - HE22 GLN 30 (1.00) kept Peak 125 (8.18, 8.18, 120.93 ppm): 3 diagonal assignments: * HN PHE 60 - HN PHE 60 (0.98) kept HN THR 118 - HN THR 118 (0.77) kept HN GLU- 15 - HN GLU- 15 (0.16) kept Peak 126 (7.87, 7.87, 121.30 ppm): 2 diagonal assignments: * HN ARG+ 54 - HN ARG+ 54 (0.89) kept HN ASP- 62 - HN ASP- 62 (0.11) kept Peak 127 (8.09, 8.09, 121.65 ppm): 2 diagonal assignments: * HN LEU 80 - HN LEU 80 (0.89) kept HN ALA 34 - HN ALA 34 (0.68) kept Peak 129 (7.85, 7.85, 118.81 ppm): 2 diagonal assignments: * HN LEU 31 - HN LEU 31 (0.93) kept HN PHE 55 - HN PHE 55 (0.26) kept Peak 130 (8.27, 8.27, 122.56 ppm): 1 diagonal assignment: * HN VAL 18 - HN VAL 18 (0.93) kept Peak 131 (8.20, 8.20, 120.98 ppm): 3 diagonal assignments: * HN GLU- 15 - HN GLU- 15 (1.00) kept HN PHE 60 - HN PHE 60 (0.23) kept HN THR 118 - HN THR 118 (0.07) kept Peak 134 (9.57, 9.57, 121.38 ppm): 1 diagonal assignment: * HN GLY 51 - HN GLY 51 (1.00) kept Peak 268 (8.43, 8.43, 117.70 ppm): 1 diagonal assignment: * HN ASP- 113 - HN ASP- 113 (0.85) kept Peak 269 (4.29, 8.48, 122.27 ppm): 12 chemical-shift based assignments, quality = 0.919, support = 3.18, residual support = 36.6: O HA MET 11 - HN MET 11 8.333% * 90.6443% (0.95 10.0 3.35 39.57) = 90.644% kept HA ALA 12 - HN MET 11 8.333% * 6.9563% (0.73 1.0 2.00 10.70) = 6.956% kept HA GLU- 14 - HN MET 11 8.333% * 1.8949% (0.61 1.0 0.65 0.11) = 1.895% kept HA ASP- 44 - HN MET 11 8.333% * 0.0885% (0.92 1.0 0.02 0.02) = 0.088% HB THR 77 - HN MET 11 8.333% * 0.0831% (0.87 1.0 0.02 0.02) = 0.083% HA SER 85 - HN MET 11 8.333% * 0.0831% (0.87 1.0 0.02 0.02) = 0.083% HA ILE 103 - HN MET 11 8.333% * 0.0732% (0.76 1.0 0.02 0.02) = 0.073% HA ASP- 86 - HN MET 11 8.333% * 0.0658% (0.69 1.0 0.02 0.02) = 0.066% HA GLU- 79 - HN MET 11 8.333% * 0.0360% (0.38 1.0 0.02 0.02) = 0.036% HA THR 39 - HN MET 11 8.333% * 0.0296% (0.31 1.0 0.02 0.02) = 0.030% HA LEU 104 - HN MET 11 8.333% * 0.0239% (0.25 1.0 0.02 0.02) = 0.024% HA1 GLY 51 - HN MET 11 8.333% * 0.0213% (0.22 1.0 0.02 0.02) = 0.021% Peak 270 (4.31, 8.37, 125.10 ppm): 9 chemical-shift based assignments, quality = 0.592, support = 2.56, residual support = 11.0: O HA ALA 12 - HN ALA 12 11.111% * 67.8566% (0.71 10.0 2.20 11.43) = 67.857% kept O HA MET 11 - HN ALA 12 11.111% * 30.6939% (0.32 10.0 3.48 10.70) = 30.694% kept HA GLU- 14 - HN ALA 12 11.111% * 1.2370% (0.72 1.0 0.36 0.02) = 1.237% kept HA ASP- 86 - HN ALA 12 11.111% * 0.0683% (0.72 1.0 0.02 0.02) = 0.068% HA LEU 104 - HN ALA 12 11.111% * 0.0523% (0.55 1.0 0.02 0.02) = 0.052% HA ASP- 44 - HN ALA 12 11.111% * 0.0281% (0.30 1.0 0.02 0.02) = 0.028% HB THR 77 - HN ALA 12 11.111% * 0.0234% (0.25 1.0 0.02 0.02) = 0.023% HA SER 85 - HN ALA 12 11.111% * 0.0234% (0.25 1.0 0.02 0.02) = 0.023% HA ILE 103 - HN ALA 12 11.111% * 0.0171% (0.18 1.0 0.02 0.02) = 0.017% Peak 271 (4.33, 8.24, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.195, support = 1.55, residual support = 4.27: O HA ALA 12 - HN SER 13 16.667% * 81.9999% (0.14 10.0 1.72 4.50) = 82.000% kept HA GLU- 14 - HN SER 13 16.667% * 9.5223% (0.20 1.0 1.37 6.10) = 9.522% kept HA TRP 87 - HN SER 13 16.667% * 4.7162% (0.98 1.0 0.14 0.02) = 4.716% kept HA PHE 59 - HN SER 13 16.667% * 2.1004% (0.53 1.0 0.11 0.02) = 2.100% kept HA LEU 104 - HN SER 13 16.667% * 1.5525% (0.53 1.0 0.08 0.02) = 1.553% kept HA ASP- 86 - HN SER 13 16.667% * 0.1086% (0.15 1.0 0.02 0.02) = 0.109% Peak 272 (3.87, 8.24, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.863, support = 1.86, residual support = 4.88: O QB SER 13 - HN SER 13 16.667% * 99.4696% (0.87 10.0 1.87 4.91) = 99.470% kept HA ILE 89 - HN SER 13 16.667% * 0.1203% (0.98 1.0 0.02 0.02) = 0.120% HB3 SER 37 - HN SER 13 16.667% * 0.1203% (0.98 1.0 0.02 0.02) = 0.120% HB THR 118 - HN SER 13 16.667% * 0.1101% (0.90 1.0 0.02 0.02) = 0.110% HB THR 39 - HN SER 13 16.667% * 0.1101% (0.90 1.0 0.02 0.02) = 0.110% HB3 SER 82 - HN SER 13 16.667% * 0.0695% (0.57 1.0 0.02 0.02) = 0.070% Peak 273 (4.43, 8.27, 122.56 ppm): 9 chemical-shift based assignments, quality = 0.794, support = 5.26, residual support = 42.3: O HA GLN 17 - HN VAL 18 11.111% * 98.5466% (0.81 10.0 5.33 42.97) = 98.547% kept HA THR 46 - HN VAL 18 11.111% * 0.7845% (0.74 1.0 0.17 0.71) = 0.784% HA VAL 42 - HN VAL 18 11.111% * 0.4217% (0.89 1.0 0.08 0.02) = 0.422% HA SER 37 - HN VAL 18 11.111% * 0.0985% (0.81 1.0 0.02 0.02) = 0.099% HA PHE 55 - HN VAL 18 11.111% * 0.0402% (0.33 1.0 0.02 0.02) = 0.040% HA SER 13 - HN VAL 18 11.111% * 0.0294% (0.24 1.0 0.02 0.02) = 0.029% HA GLU- 15 - HN VAL 18 11.111% * 0.0294% (0.24 1.0 0.02 0.02) = 0.029% HA PRO 58 - HN VAL 18 11.111% * 0.0263% (0.21 1.0 0.02 0.02) = 0.026% HA GLN 90 - HN VAL 18 11.111% * 0.0233% (0.19 1.0 0.02 0.02) = 0.023% Peak 274 (4.02, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.391, support = 4.82, residual support = 52.6: O HA VAL 18 - HN VAL 18 12.500% * 82.7095% (0.36 10.0 5.45 63.58) = 82.709% kept HA1 GLY 16 - HN VAL 18 12.500% * 11.8839% (0.43 1.0 2.41 0.36) = 11.884% kept HA VAL 70 - HN VAL 18 12.500% * 4.7556% (0.84 1.0 0.50 0.26) = 4.756% kept HA GLN 116 - HN VAL 18 12.500% * 0.1912% (0.84 1.0 0.02 0.02) = 0.191% HB2 SER 37 - HN VAL 18 12.500% * 0.1765% (0.77 1.0 0.02 0.02) = 0.176% HA LYS+ 33 - HN VAL 18 12.500% * 0.1248% (0.55 1.0 0.02 0.02) = 0.125% HA GLU- 29 - HN VAL 18 12.500% * 0.0906% (0.40 1.0 0.02 0.02) = 0.091% HB2 SER 82 - HN VAL 18 12.500% * 0.0680% (0.30 1.0 0.02 0.02) = 0.068% Peak 275 (4.41, 8.32, 122.30 ppm): 10 chemical-shift based assignments, quality = 0.67, support = 2.04, residual support = 5.8: O HA SER 13 - HN GLU- 14 10.000% * 90.9895% (0.67 10.0 2.06 6.10) = 90.990% kept HA GLU- 15 - HN GLU- 14 10.000% * 8.5759% (0.67 1.0 1.89 3.02) = 8.576% kept HA PRO 58 - HN GLU- 14 10.000% * 0.0892% (0.66 1.0 0.02 0.02) = 0.089% HA LEU 40 - HN GLU- 14 10.000% * 0.0788% (0.58 1.0 0.02 0.02) = 0.079% HA THR 46 - HN GLU- 14 10.000% * 0.0755% (0.56 1.0 0.02 0.02) = 0.075% HA GLN 17 - HN GLU- 14 10.000% * 0.0685% (0.51 1.0 0.02 0.02) = 0.068% HA SER 37 - HN GLU- 14 10.000% * 0.0685% (0.51 1.0 0.02 0.02) = 0.068% HA LEU 123 - HN GLU- 14 10.000% * 0.0210% (0.16 1.0 0.02 0.02) = 0.021% HA VAL 42 - HN GLU- 14 10.000% * 0.0187% (0.14 1.0 0.02 0.02) = 0.019% HA ILE 56 - HN GLU- 14 10.000% * 0.0145% (0.11 1.0 0.02 0.02) = 0.015% Peak 276 (7.72, 8.66, 110.73 ppm): 6 chemical-shift based assignments, quality = 0.655, support = 1.8, residual support = 5.38: HN ALA 61 - HN GLY 16 16.667% * 48.3538% (0.97 0.76 0.31) = 48.354% kept HN GLN 17 - HN GLY 16 16.667% * 34.8816% (0.13 4.01 14.98) = 34.882% kept HE3 TRP 87 - HN GLY 16 16.667% * 14.4448% (0.90 0.24 0.02) = 14.445% kept HN ALA 91 - HN GLY 16 16.667% * 1.2394% (0.94 0.02 0.02) = 1.239% kept HN TRP 27 - HN GLY 16 16.667% * 0.8822% (0.67 0.02 0.02) = 0.882% HN THR 39 - HN GLY 16 16.667% * 0.1982% (0.15 0.02 0.19) = 0.198% Peak 277 (8.66, 7.69, 115.83 ppm): 3 chemical-shift based assignments, quality = 0.996, support = 3.96, residual support = 14.8: T HN GLY 16 - HN GLN 17 33.333% * 98.4857% (1.00 10.00 4.01 14.98) = 98.486% kept HN SER 117 - HN GLN 17 33.333% * 1.4584% (0.90 1.00 0.33 0.02) = 1.458% kept HN SER 82 - HN GLN 17 33.333% * 0.0559% (0.57 1.00 0.02 0.02) = 0.056% Peak 278 (4.42, 8.66, 110.73 ppm): 9 chemical-shift based assignments, quality = 0.618, support = 2.11, residual support = 6.83: O HA GLU- 15 - HN GLY 16 11.111% * 69.4338% (0.47 10.0 1.60 3.40) = 69.434% kept HA GLN 17 - HN GLY 16 11.111% * 29.8437% (0.97 1.0 3.37 14.98) = 29.844% kept HA SER 37 - HN GLY 16 11.111% * 0.1772% (0.97 1.0 0.02 0.02) = 0.177% HA THR 46 - HN GLY 16 11.111% * 0.1726% (0.94 1.0 0.02 0.02) = 0.173% HA VAL 42 - HN GLY 16 11.111% * 0.1228% (0.67 1.0 0.02 0.02) = 0.123% HA SER 13 - HN GLY 16 11.111% * 0.0870% (0.47 1.0 0.02 0.02) = 0.087% HA PRO 58 - HN GLY 16 11.111% * 0.0802% (0.44 1.0 0.02 0.02) = 0.080% HA LEU 40 - HN GLY 16 11.111% * 0.0552% (0.30 1.0 0.02 0.15) = 0.055% HA PHE 55 - HN GLY 16 11.111% * 0.0276% (0.15 1.0 0.02 0.02) = 0.028% Peak 279 (4.00, 8.66, 110.73 ppm): 10 chemical-shift based assignments, quality = 0.85, support = 0.323, residual support = 0.256: HA VAL 18 - HN GLY 16 10.000% * 70.2048% (0.90 0.44 0.36) = 70.205% kept HA ALA 88 - HN GLY 16 10.000% * 10.4349% (0.71 0.08 0.02) = 10.435% kept HB2 SER 82 - HN GLY 16 10.000% * 3.3248% (0.94 0.02 0.02) = 3.325% kept HA SER 48 - HN GLY 16 10.000% * 3.1803% (0.90 0.02 0.02) = 3.180% kept HA GLU- 29 - HN GLY 16 10.000% * 3.0897% (0.87 0.02 0.02) = 3.090% kept HA LYS+ 33 - HN GLY 16 10.000% * 2.6329% (0.75 0.02 0.02) = 2.633% kept HA GLN 32 - HN GLY 16 10.000% * 2.3665% (0.67 0.02 0.02) = 2.366% kept HD2 PRO 52 - HN GLY 16 10.000% * 1.6769% (0.47 0.02 0.02) = 1.677% kept HA GLN 116 - HN GLY 16 10.000% * 1.5446% (0.44 0.02 0.02) = 1.545% kept HA VAL 70 - HN GLY 16 10.000% * 1.5446% (0.44 0.02 0.02) = 1.545% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 280 (4.42, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.968, support = 4.87, residual support = 66.5: O HA GLN 17 - HN GLN 17 11.111% * 95.7105% (0.99 10.0 5.02 69.47) = 95.710% kept HA GLU- 15 - HN GLN 17 11.111% * 3.8993% (0.49 1.0 1.66 0.14) = 3.899% kept HA SER 37 - HN GLN 17 11.111% * 0.0957% (0.99 1.0 0.02 0.02) = 0.096% HA THR 46 - HN GLN 17 11.111% * 0.0932% (0.97 1.0 0.02 0.02) = 0.093% HA VAL 42 - HN GLN 17 11.111% * 0.0663% (0.69 1.0 0.02 0.02) = 0.066% HA SER 13 - HN GLN 17 11.111% * 0.0470% (0.49 1.0 0.02 0.02) = 0.047% HA PRO 58 - HN GLN 17 11.111% * 0.0433% (0.45 1.0 0.02 0.02) = 0.043% HA LEU 40 - HN GLN 17 11.111% * 0.0298% (0.31 1.0 0.02 0.02) = 0.030% HA PHE 55 - HN GLN 17 11.111% * 0.0149% (0.15 1.0 0.02 0.02) = 0.015% Peak 281 (7.45, 6.81, 112.50 ppm): 8 chemical-shift based assignments, quality = 0.693, support = 0.991, residual support = 68.9: O T HE21 GLN 17 - HE22 GLN 17 12.500% * 99.1229% (0.70 10.0 10.00 1.00 69.47) = 99.123% kept T HE21 GLN 17 - HE22 GLN 32 12.500% * 0.5701% (0.40 1.0 10.00 0.02 0.02) = 0.570% HN ALA 124 - HE22 GLN 17 12.500% * 0.0946% (0.67 1.0 1.00 0.02 0.02) = 0.095% HN LEU 123 - HE22 GLN 17 12.500% * 0.0867% (0.61 1.0 1.00 0.02 0.02) = 0.087% HN ALA 124 - HE22 GLN 32 12.500% * 0.0544% (0.38 1.0 1.00 0.02 0.02) = 0.054% HN LEU 123 - HE22 GLN 32 12.500% * 0.0499% (0.35 1.0 1.00 0.02 0.02) = 0.050% HN ALA 120 - HE22 GLN 17 12.500% * 0.0135% (0.10 1.0 1.00 0.02 0.02) = 0.014% HN ALA 120 - HE22 GLN 32 12.500% * 0.0078% (0.05 1.0 1.00 0.02 0.02) = 0.008% Peak 282 (6.82, 7.45, 112.50 ppm): 5 chemical-shift based assignments, quality = 0.63, support = 0.995, residual support = 69.1: O HE22 GLN 17 - HE21 GLN 17 20.000% * 99.4952% (0.63 10.0 1.00 69.47) = 99.495% kept HE22 GLN 116 - HE21 GLN 17 20.000% * 0.1611% (0.51 1.0 0.02 0.02) = 0.161% HD2 HIS 122 - HE21 GLN 17 20.000% * 0.1524% (0.48 1.0 0.02 0.02) = 0.152% HE22 GLN 32 - HE21 GLN 17 20.000% * 0.1080% (0.34 1.0 0.02 0.02) = 0.108% HE22 GLN 90 - HE21 GLN 17 20.000% * 0.0833% (0.26 1.0 0.02 0.02) = 0.083% Peak 284 (4.01, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.42, support = 3.32, residual support = 23.4: O HA1 GLY 16 - HN GLN 17 11.111% * 56.3822% (0.22 10.0 3.20 14.98) = 56.382% kept HA VAL 18 - HN GLN 17 11.111% * 34.8629% (0.65 1.0 4.26 42.97) = 34.863% kept HA GLN 116 - HN GLN 17 11.111% * 5.6460% (1.00 1.0 0.45 0.02) = 5.646% kept HB2 SER 82 - HN GLN 17 11.111% * 2.2812% (0.57 1.0 0.32 0.02) = 2.281% kept HA VAL 70 - HN GLN 17 11.111% * 0.2527% (1.00 1.0 0.02 0.24) = 0.253% HA LYS+ 33 - HN GLN 17 11.111% * 0.2115% (0.84 1.0 0.02 0.02) = 0.212% HA GLU- 29 - HN GLN 17 11.111% * 0.1740% (0.69 1.0 0.02 0.02) = 0.174% HB2 SER 37 - HN GLN 17 11.111% * 0.1332% (0.53 1.0 0.02 0.02) = 0.133% HA SER 48 - HN GLN 17 11.111% * 0.0564% (0.22 1.0 0.02 0.02) = 0.056% Peak 288 (5.57, 8.93, 131.32 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 2.54, residual support = 6.58: HA LEU 73 - HN ILE 19 100.000% *100.0000% (0.87 2.54 6.58) = 100.000% kept Peak 289 (4.01, 8.93, 131.32 ppm): 9 chemical-shift based assignments, quality = 0.689, support = 4.12, residual support = 17.0: O HA VAL 18 - HN ILE 19 11.111% * 86.3279% (0.65 10.0 4.47 19.51) = 86.328% kept HA VAL 70 - HN ILE 19 11.111% * 13.1306% (1.00 1.0 1.97 0.92) = 13.131% kept HA GLN 116 - HN ILE 19 11.111% * 0.1332% (1.00 1.0 0.02 0.02) = 0.133% HA LYS+ 33 - HN ILE 19 11.111% * 0.1115% (0.84 1.0 0.02 0.02) = 0.111% HA GLU- 29 - HN ILE 19 11.111% * 0.0917% (0.69 1.0 0.02 0.02) = 0.092% HB2 SER 82 - HN ILE 19 11.111% * 0.0756% (0.57 1.0 0.02 0.02) = 0.076% HB2 SER 37 - HN ILE 19 11.111% * 0.0702% (0.53 1.0 0.02 0.02) = 0.070% HA SER 48 - HN ILE 19 11.111% * 0.0297% (0.22 1.0 0.02 0.02) = 0.030% HA1 GLY 16 - HN ILE 19 11.111% * 0.0297% (0.22 1.0 0.02 0.02) = 0.030% Peak 290 (4.17, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.87, support = 6.08, residual support = 134.2: O HA ILE 19 - HN ILE 19 16.667% * 96.9556% (0.87 10.0 6.26 138.37) = 96.956% kept HA CYS 53 - HN ILE 19 16.667% * 2.8711% (1.00 1.0 0.51 0.02) = 2.871% kept HA GLU- 25 - HN ILE 19 16.667% * 0.0723% (0.65 1.0 0.02 0.02) = 0.072% HA THR 26 - HN ILE 19 16.667% * 0.0588% (0.53 1.0 0.02 0.02) = 0.059% HA GLU- 114 - HN ILE 19 16.667% * 0.0249% (0.22 1.0 0.02 0.02) = 0.025% HA SER 82 - HN ILE 19 16.667% * 0.0172% (0.15 1.0 0.02 0.02) = 0.017% Peak 291 (4.17, 8.71, 131.46 ppm): 6 chemical-shift based assignments, quality = 0.956, support = 4.89, residual support = 23.0: O HA ILE 19 - HN ALA 20 16.667% * 99.0861% (0.97 10.0 4.93 23.20) = 99.086% kept HA CYS 53 - HN ALA 20 16.667% * 0.7536% (0.98 1.0 0.15 0.02) = 0.754% HA GLU- 25 - HN ALA 20 16.667% * 0.0822% (0.80 1.0 0.02 0.02) = 0.082% HA THR 26 - HN ALA 20 16.667% * 0.0385% (0.38 1.0 0.02 0.15) = 0.039% HA SER 82 - HN ALA 20 16.667% * 0.0256% (0.25 1.0 0.02 0.02) = 0.026% HA GLU- 114 - HN ALA 20 16.667% * 0.0139% (0.14 1.0 0.02 0.02) = 0.014% Peak 292 (4.63, 8.71, 131.46 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 3.1, residual support = 14.6: O HA ALA 20 - HN ALA 20 50.000% * 99.9455% (0.97 10.0 3.10 14.65) = 99.946% kept HA LEU 71 - HN ALA 20 50.000% * 0.0545% (0.53 1.0 0.02 0.02) = 0.054% Peak 293 (8.46, 7.93, 121.01 ppm): 10 chemical-shift based assignments, quality = 0.741, support = 2.14, residual support = 3.15: T HN LYS+ 74 - HN CYS 21 10.000% * 95.6884% (0.76 10.00 2.23 3.29) = 95.688% kept T HN LYS+ 74 - HN ILE 119 10.000% * 3.8821% (0.24 10.00 0.26 0.02) = 3.882% kept HN THR 46 - HN CYS 21 10.000% * 0.1252% (1.00 1.00 0.02 0.02) = 0.125% HN MET 92 - HN CYS 21 10.000% * 0.1184% (0.95 1.00 0.02 0.02) = 0.118% HN MET 11 - HN CYS 21 10.000% * 0.0515% (0.41 1.00 0.02 0.02) = 0.051% HN THR 46 - HN ILE 119 10.000% * 0.0396% (0.32 1.00 0.02 0.02) = 0.040% HN MET 92 - HN ILE 119 10.000% * 0.0374% (0.30 1.00 0.02 0.02) = 0.037% HN LYS+ 112 - HN CYS 21 10.000% * 0.0312% (0.25 1.00 0.02 0.02) = 0.031% HN MET 11 - HN ILE 119 10.000% * 0.0163% (0.13 1.00 0.02 0.02) = 0.016% HN LYS+ 112 - HN ILE 119 10.000% * 0.0099% (0.08 1.00 0.02 0.02) = 0.010% Peak 294 (4.62, 7.93, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.94, support = 3.35, residual support = 14.4: O HA ALA 20 - HN CYS 21 16.667% * 99.3490% (0.95 10.0 3.37 14.47) = 99.349% kept HA ALA 20 - HN ILE 119 16.667% * 0.5730% (0.30 1.0 0.37 0.02) = 0.573% HA LYS+ 102 - HN CYS 21 16.667% * 0.0358% (0.34 1.0 0.02 0.02) = 0.036% HA LEU 71 - HN CYS 21 16.667% * 0.0234% (0.22 1.0 0.02 0.02) = 0.023% HA LYS+ 102 - HN ILE 119 16.667% * 0.0113% (0.11 1.0 0.02 0.02) = 0.011% HA LEU 71 - HN ILE 119 16.667% * 0.0074% (0.07 1.0 0.02 0.16) = 0.007% Peak 295 (4.22, 7.86, 120.86 ppm): 4 chemical-shift based assignments, quality = 0.83, support = 3.71, residual support = 38.9: O HA ASP- 62 - HN ASP- 62 25.000% * 99.8043% (0.83 10.0 3.72 38.98) = 99.804% kept HB THR 26 - HN ASP- 62 25.000% * 0.1025% (0.85 1.0 0.02 0.02) = 0.103% HA SER 117 - HN ASP- 62 25.000% * 0.0751% (0.63 1.0 0.02 0.02) = 0.075% HA SER 82 - HN ASP- 62 25.000% * 0.0181% (0.15 1.0 0.02 0.02) = 0.018% Peak 296 (4.37, 7.86, 120.86 ppm): 7 chemical-shift based assignments, quality = 0.476, support = 1.05, residual support = 1.59: HA PHE 59 - HN ASP- 62 14.286% * 55.8306% (0.52 1.44 2.33) = 55.831% kept HA ILE 56 - HN ASP- 62 14.286% * 21.0103% (0.52 0.54 1.03) = 21.010% kept HA LEU 123 - HN ASP- 62 14.286% * 10.2192% (0.42 0.33 0.02) = 10.219% kept HA TRP 87 - HN ASP- 62 14.286% * 9.8138% (0.13 1.00 0.73) = 9.814% kept HA ASP- 113 - HN ASP- 62 14.286% * 1.2755% (0.86 0.02 0.02) = 1.276% kept HA LYS+ 99 - HN ASP- 62 14.286% * 1.0236% (0.69 0.02 0.02) = 1.024% kept HA ASN 35 - HN ASP- 62 14.286% * 0.8270% (0.56 0.02 0.02) = 0.827% Peak 297 (7.32, 9.10, 120.75 ppm): 6 chemical-shift based assignments, quality = 0.667, support = 3.0, residual support = 16.7: HN THR 23 - HN HIS 22 16.667% * 97.0690% (0.69 3.09 17.19) = 97.069% kept QD PHE 55 - HN HIS 22 16.667% * 0.9123% (1.00 0.02 0.02) = 0.912% HE3 TRP 27 - HN HIS 22 16.667% * 0.9123% (1.00 0.02 0.02) = 0.912% QE PHE 95 - HN HIS 22 16.667% * 0.6640% (0.73 0.02 0.02) = 0.664% HN LEU 67 - HN HIS 22 16.667% * 0.2822% (0.31 0.02 0.02) = 0.282% HN LYS+ 81 - HN HIS 22 16.667% * 0.1601% (0.18 0.02 0.02) = 0.160% Peak 298 (4.62, 9.10, 120.75 ppm): 3 chemical-shift based assignments, quality = 0.885, support = 1.02, residual support = 1.99: HA ALA 20 - HN HIS 22 33.333% * 91.7606% (0.95 1.08 2.17) = 91.761% kept HA LEU 71 - HN HIS 22 33.333% * 7.6263% (0.22 0.38 0.02) = 7.626% kept HA LYS+ 102 - HN HIS 22 33.333% * 0.6131% (0.34 0.02 0.02) = 0.613% Peak 299 (8.11, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.682, support = 2.87, residual support = 6.76: T HN THR 26 - HN THR 23 25.000% * 98.6691% (0.69 10.00 2.91 6.82) = 98.669% kept HN LEU 80 - HN THR 23 25.000% * 1.2138% (0.34 1.00 0.50 2.42) = 1.214% kept HN CYS 53 - HN THR 23 25.000% * 0.0813% (0.57 1.00 0.02 0.02) = 0.081% HN ALA 34 - HN THR 23 25.000% * 0.0358% (0.25 1.00 0.02 0.02) = 0.036% Peak 300 (9.10, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.99, support = 3.03, residual support = 16.8: T HN HIS 22 - HN THR 23 50.000% * 97.6145% (0.99 10.00 3.09 17.19) = 97.615% kept HN ASP- 76 - HN THR 23 50.000% * 2.3855% (0.95 1.00 0.51 0.02) = 2.385% kept Peak 301 (8.78, 9.21, 123.27 ppm): 3 chemical-shift based assignments, quality = 0.96, support = 6.99, residual support = 29.4: T HN GLU- 25 - HN VAL 24 33.333% * 96.5787% (0.98 10.00 7.18 30.17) = 96.579% kept HN ASN 28 - HN VAL 24 33.333% * 3.3237% (0.41 1.00 1.64 6.73) = 3.324% kept HN ASP- 44 - HN VAL 24 33.333% * 0.0977% (0.99 1.00 0.02 0.02) = 0.098% Peak 302 (9.21, 8.78, 120.28 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 7.18, residual support = 30.2: T HN VAL 24 - HN GLU- 25 100.000% *100.0000% (1.00 10.00 7.18 30.17) = 100.000% kept Peak 303 (8.12, 8.78, 120.28 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 5.43, residual support = 27.6: T HN THR 26 - HN GLU- 25 50.000% * 99.9840% (0.97 10.00 5.43 27.60) = 99.984% kept HN LEU 71 - HN GLU- 25 50.000% * 0.0160% (0.15 1.00 0.02 0.12) = 0.016% Peak 304 (8.78, 8.12, 116.43 ppm): 3 chemical-shift based assignments, quality = 0.949, support = 5.22, residual support = 25.8: T HN GLU- 25 - HN THR 26 33.333% * 93.1945% (0.98 10.00 5.43 27.60) = 93.194% kept HN ASN 28 - HN THR 26 33.333% * 5.5766% (0.41 1.00 2.85 0.69) = 5.577% kept HN ASP- 44 - HN THR 26 33.333% * 1.2289% (0.99 1.00 0.26 0.02) = 1.229% kept Peak 305 (7.74, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.966, support = 4.55, residual support = 18.9: HN TRP 27 - HN THR 26 12.500% * 95.7806% (0.99 4.74 19.72) = 95.781% kept HN THR 39 - HN THR 26 12.500% * 1.3632% (0.65 0.10 0.02) = 1.363% kept HD1 TRP 87 - HN THR 26 12.500% * 1.3022% (0.61 0.11 0.02) = 1.302% kept HE3 TRP 87 - HN THR 26 12.500% * 0.8058% (0.38 0.11 0.02) = 0.806% HN ALA 91 - HN THR 26 12.500% * 0.3114% (0.76 0.02 0.02) = 0.311% HN ALA 61 - HN THR 26 12.500% * 0.2799% (0.69 0.02 0.02) = 0.280% HN GLU- 36 - HN THR 26 12.500% * 0.1016% (0.25 0.02 0.02) = 0.102% HN LYS+ 102 - HN THR 26 12.500% * 0.0552% (0.14 0.02 0.02) = 0.055% Peak 306 (7.34, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.795, support = 2.51, residual support = 9.35: HN THR 23 - HN THR 26 12.500% * 53.4631% (0.97 2.91 6.82) = 53.463% kept HE3 TRP 27 - HN THR 26 12.500% * 28.8959% (0.49 3.12 19.72) = 28.896% kept HN LEU 67 - HN THR 26 12.500% * 5.9024% (0.92 0.34 0.02) = 5.902% kept QE PHE 95 - HN THR 26 12.500% * 5.1812% (0.95 0.29 0.02) = 5.181% kept HD1 TRP 49 - HN THR 26 12.500% * 3.9763% (0.61 0.34 0.02) = 3.976% kept HD2 HIS 22 - HN THR 26 12.500% * 2.3137% (0.45 0.27 0.02) = 2.314% kept QD PHE 55 - HN THR 26 12.500% * 0.2158% (0.57 0.02 0.02) = 0.216% HD21 ASN 35 - HN THR 26 12.500% * 0.0516% (0.14 0.02 0.02) = 0.052% Peak 307 (7.32, 7.73, 123.24 ppm): 12 chemical-shift based assignments, quality = 0.881, support = 4.07, residual support = 62.5: HE3 TRP 27 - HN TRP 27 8.333% * 66.3487% (1.00 5.08 94.03) = 66.349% kept HN THR 23 - HN TRP 27 8.333% * 24.0164% (0.69 2.67 0.62) = 24.016% kept QE PHE 95 - HN TRP 27 8.333% * 6.2492% (0.73 0.66 0.02) = 6.249% kept HN LEU 67 - HN TRP 27 8.333% * 2.9523% (0.31 0.73 0.02) = 2.952% kept QD PHE 55 - HN TRP 27 8.333% * 0.2614% (1.00 0.02 0.02) = 0.261% HN LYS+ 81 - HN TRP 27 8.333% * 0.0459% (0.18 0.02 0.02) = 0.046% HE3 TRP 27 - HN ALA 91 8.333% * 0.0323% (0.12 0.02 0.02) = 0.032% QD PHE 55 - HN ALA 91 8.333% * 0.0323% (0.12 0.02 0.02) = 0.032% QE PHE 95 - HN ALA 91 8.333% * 0.0235% (0.09 0.02 0.02) = 0.024% HN THR 23 - HN ALA 91 8.333% * 0.0222% (0.08 0.02 0.02) = 0.022% HN LEU 67 - HN ALA 91 8.333% * 0.0100% (0.04 0.02 0.02) = 0.010% HN LYS+ 81 - HN ALA 91 8.333% * 0.0057% (0.02 0.02 0.02) = 0.006% Peak 308 (8.12, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.964, support = 4.74, residual support = 19.7: T HN THR 26 - HN TRP 27 25.000% * 99.8587% (0.97 10.00 4.74 19.72) = 99.859% kept T HN THR 26 - HN ALA 91 25.000% * 0.1234% (0.12 10.00 0.02 0.02) = 0.123% HN LEU 71 - HN TRP 27 25.000% * 0.0160% (0.15 1.00 0.02 0.02) = 0.016% HN LEU 71 - HN ALA 91 25.000% * 0.0020% (0.02 1.00 0.02 0.02) = 0.002% Peak 309 (8.62, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.797, support = 2.06, residual support = 4.25: T HN GLN 90 - HN TRP 27 12.500% * 82.1473% (0.95 10.00 1.20 1.01) = 82.147% kept T HN GLN 90 - HN ALA 91 12.500% * 16.8628% (0.12 10.00 6.36 20.24) = 16.863% kept HN ILE 103 - HN ALA 91 12.500% * 0.6173% (0.12 1.00 0.69 0.21) = 0.617% HN ILE 103 - HN TRP 27 12.500% * 0.1443% (1.00 1.00 0.02 0.02) = 0.144% HN SER 82 - HN ALA 91 12.500% * 0.0825% (0.03 1.00 0.42 0.02) = 0.083% HN GLY 109 - HN TRP 27 12.500% * 0.0759% (0.53 1.00 0.02 0.02) = 0.076% HN GLY 109 - HN ALA 91 12.500% * 0.0378% (0.07 1.00 0.08 0.02) = 0.038% HN SER 82 - HN TRP 27 12.500% * 0.0321% (0.22 1.00 0.02 0.02) = 0.032% Peak 310 (8.80, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.939, support = 5.05, residual support = 36.6: T HN ASN 28 - HN TRP 27 12.500% * 91.3282% (0.99 10.00 5.33 39.99) = 91.328% kept HN GLU- 25 - HN TRP 27 12.500% * 4.8473% (0.38 1.00 2.80 1.57) = 4.847% kept HN ASN 69 - HN TRP 27 12.500% * 3.2219% (0.49 1.00 1.44 0.02) = 3.222% kept HN ASP- 44 - HN TRP 27 12.500% * 0.4753% (0.41 1.00 0.25 0.02) = 0.475% T HN ASN 28 - HN ALA 91 12.500% * 0.1128% (0.12 10.00 0.02 0.02) = 0.113% HN ASN 69 - HN ALA 91 12.500% * 0.0055% (0.06 1.00 0.02 0.02) = 0.006% HN ASP- 44 - HN ALA 91 12.500% * 0.0047% (0.05 1.00 0.02 0.02) = 0.005% HN GLU- 25 - HN ALA 91 12.500% * 0.0043% (0.05 1.00 0.02 0.02) = 0.004% Peak 311 (7.18, 10.20, 129.00 ppm): 4 chemical-shift based assignments, quality = 0.767, support = 1.93, residual support = 92.0: O HD1 TRP 27 - HE1 TRP 27 25.000% * 97.8808% (0.76 10.0 1.97 94.03) = 97.881% kept HE21 GLN 30 - HE1 TRP 27 25.000% * 1.8919% (0.99 1.0 0.29 0.02) = 1.892% kept HH2 TRP 49 - HE1 TRP 27 25.000% * 0.1277% (0.98 1.0 0.02 0.02) = 0.128% QD PHE 59 - HE1 TRP 27 25.000% * 0.0996% (0.76 1.0 0.02 0.02) = 0.100% Peak 312 (6.73, 10.20, 129.00 ppm): 2 chemical-shift based assignments, quality = 0.449, support = 1.43, residual support = 93.0: O HZ2 TRP 27 - HE1 TRP 27 50.000% * 98.8918% (0.45 10.0 1.44 94.03) = 98.892% kept HZ PHE 72 - HE1 TRP 27 50.000% * 1.1082% (0.49 1.0 0.15 0.02) = 1.108% kept Peak 313 (8.30, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.864, support = 3.96, residual support = 14.0: HN GLU- 29 - HN ASN 28 16.667% * 51.0371% (0.98 4.62 21.03) = 51.037% kept HN GLN 30 - HN ASN 28 16.667% * 36.5378% (0.80 4.05 8.81) = 36.538% kept HN ASP- 86 - HN ASN 28 16.667% * 7.0253% (0.87 0.72 0.02) = 7.025% kept HN GLU- 14 - HN ASN 28 16.667% * 3.2249% (0.22 1.29 0.45) = 3.225% kept HE1 HIS 122 - HN ASN 28 16.667% * 2.1445% (0.14 1.41 0.58) = 2.144% kept HN VAL 18 - HN ASN 28 16.667% * 0.0305% (0.14 0.02 0.02) = 0.030% Peak 314 (7.74, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.906, support = 4.41, residual support = 31.3: HN TRP 27 - HN ASN 28 12.500% * 78.2128% (0.99 5.33 39.99) = 78.213% kept HN THR 39 - HN ASN 28 12.500% * 11.9390% (0.65 1.25 0.02) = 11.939% kept HD1 TRP 87 - HN ASN 28 12.500% * 8.8545% (0.61 0.99 0.30) = 8.855% kept HE3 TRP 87 - HN ASN 28 12.500% * 0.4503% (0.38 0.08 0.30) = 0.450% HN ALA 91 - HN ASN 28 12.500% * 0.2262% (0.76 0.02 0.02) = 0.226% HN ALA 61 - HN ASN 28 12.500% * 0.2033% (0.69 0.02 0.02) = 0.203% HN GLU- 36 - HN ASN 28 12.500% * 0.0738% (0.25 0.02 0.02) = 0.074% HN LYS+ 102 - HN ASN 28 12.500% * 0.0400% (0.14 0.02 0.02) = 0.040% Peak 315 (7.17, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.472, support = 4.23, residual support = 33.8: HD1 TRP 27 - HN ASN 28 25.000% * 80.5376% (0.41 5.11 39.99) = 80.538% kept HE21 GLN 30 - HN ASN 28 25.000% * 18.4391% (0.76 0.63 8.81) = 18.439% kept HH2 TRP 49 - HN ASN 28 25.000% * 0.7080% (0.92 0.02 0.02) = 0.708% QD PHE 59 - HN ASN 28 25.000% * 0.3153% (0.41 0.02 0.02) = 0.315% Peak 317 (6.97, 7.61, 111.81 ppm): 2 chemical-shift based assignments, quality = 0.971, support = 2.24, residual support = 81.4: O HD22 ASN 28 - HD21 ASN 28 50.000% * 99.0329% (0.98 10.0 2.27 82.15) = 99.033% kept QE PHE 72 - HD21 ASN 28 50.000% * 0.9671% (0.45 1.0 0.43 0.02) = 0.967% Peak 318 (4.18, 7.61, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.928, support = 0.895, residual support = 2.01: HA GLU- 25 - HD21 ASN 28 25.000% * 82.0367% (1.00 1.03 2.45) = 82.037% kept HA SER 82 - HD21 ASN 28 25.000% * 15.2881% (0.57 0.34 0.02) = 15.288% kept HA ILE 19 - HD21 ASN 28 25.000% * 1.5134% (0.95 0.02 0.02) = 1.513% kept HA CYS 53 - HD21 ASN 28 25.000% * 1.1618% (0.73 0.02 0.02) = 1.162% kept Peak 319 (4.14, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.812, support = 5.0, residual support = 69.5: O HA ASN 28 - HN ASN 28 12.500% * 84.5092% (0.84 10.0 5.41 82.15) = 84.509% kept HA THR 26 - HN ASN 28 12.500% * 11.3031% (0.65 1.0 3.45 0.69) = 11.303% kept HA LEU 115 - HN ASN 28 12.500% * 3.8397% (0.87 1.0 0.88 0.91) = 3.840% kept HA1 GLY 101 - HN ASN 28 12.500% * 0.1010% (1.00 1.0 0.02 0.02) = 0.101% HA ALA 34 - HN ASN 28 12.500% * 0.0976% (0.97 1.0 0.02 0.02) = 0.098% HA GLU- 114 - HN ASN 28 12.500% * 0.0957% (0.95 1.0 0.02 0.02) = 0.096% HA ARG+ 54 - HN ASN 28 12.500% * 0.0312% (0.31 1.0 0.02 0.02) = 0.031% HA ALA 124 - HN ASN 28 12.500% * 0.0225% (0.22 1.0 0.02 0.02) = 0.023% Peak 320 (4.50, 7.73, 123.24 ppm): 10 chemical-shift based assignments, quality = 0.876, support = 4.52, residual support = 85.4: O HA TRP 27 - HN TRP 27 10.000% * 89.8018% (0.97 10.0 4.81 94.03) = 89.802% kept O HA ALA 91 - HN ALA 91 10.000% * 9.2067% (0.10 10.0 2.23 10.48) = 9.207% kept HA ALA 91 - HN TRP 27 10.000% * 0.8203% (0.80 1.0 0.22 0.02) = 0.820% HA PRO 52 - HN TRP 27 10.000% * 0.0639% (0.69 1.0 0.02 0.02) = 0.064% HA VAL 107 - HN TRP 27 10.000% * 0.0602% (0.65 1.0 0.02 0.22) = 0.060% HA LYS+ 111 - HN TRP 27 10.000% * 0.0184% (0.20 1.0 0.02 0.02) = 0.018% HA TRP 27 - HN ALA 91 10.000% * 0.0111% (0.12 1.0 0.02 0.02) = 0.011% HA PRO 52 - HN ALA 91 10.000% * 0.0079% (0.08 1.0 0.02 0.02) = 0.008% HA VAL 107 - HN ALA 91 10.000% * 0.0074% (0.08 1.0 0.02 0.02) = 0.007% HA LYS+ 111 - HN ALA 91 10.000% * 0.0023% (0.02 1.0 0.02 0.02) = 0.002% Peak 321 (4.22, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.975, support = 4.24, residual support = 18.9: HB THR 26 - HN TRP 27 12.500% * 95.9184% (0.99 4.42 19.72) = 95.918% kept HA ASP- 62 - HN TRP 27 12.500% * 2.2563% (0.97 0.11 0.02) = 2.256% kept HA SER 82 - HN TRP 27 12.500% * 1.3523% (0.18 0.35 0.02) = 1.352% kept HA SER 117 - HN TRP 27 12.500% * 0.3183% (0.73 0.02 0.02) = 0.318% HB THR 26 - HN ALA 91 12.500% * 0.0537% (0.12 0.02 0.02) = 0.054% HA ASP- 62 - HN ALA 91 12.500% * 0.0523% (0.12 0.02 0.02) = 0.052% HA SER 117 - HN ALA 91 12.500% * 0.0393% (0.09 0.02 0.02) = 0.039% HA SER 82 - HN ALA 91 12.500% * 0.0095% (0.02 0.02 0.02) = 0.009% Peak 322 (4.77, 8.12, 116.43 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 0.02: HA ASP- 105 - HN THR 26 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 323 (4.20, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.477, support = 4.94, residual support = 28.1: O HA GLU- 25 - HN THR 26 16.667% * 78.3875% (0.57 10.0 5.08 27.60) = 78.387% kept O HB THR 26 - HN THR 26 16.667% * 21.3631% (0.15 10.0 4.49 30.22) = 21.363% kept HA SER 82 - HN THR 26 16.667% * 0.1381% (1.00 1.0 0.02 0.02) = 0.138% HA ILE 19 - HN THR 26 16.667% * 0.0472% (0.34 1.0 0.02 0.02) = 0.047% HA ASP- 62 - HN THR 26 16.667% * 0.0427% (0.31 1.0 0.02 0.02) = 0.043% HA CYS 53 - HN THR 26 16.667% * 0.0214% (0.15 1.0 0.02 0.02) = 0.021% Peak 324 (4.82, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.804, support = 2.68, residual support = 4.35: HA THR 23 - HN GLU- 25 20.000% * 59.4213% (0.98 2.58 4.48) = 59.421% kept HB THR 23 - HN GLU- 25 20.000% * 37.5935% (0.53 3.04 4.48) = 37.593% kept HA ASP- 78 - HN GLU- 25 20.000% * 2.5320% (0.95 0.11 0.02) = 2.532% kept HA LEU 80 - HN GLU- 25 20.000% * 0.3226% (0.69 0.02 0.02) = 0.323% HA ASP- 105 - HN GLU- 25 20.000% * 0.1306% (0.28 0.02 0.02) = 0.131% Peak 325 (4.19, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 5.6, residual support = 118.1: O HA GLU- 25 - HN GLU- 25 25.000% * 99.7793% (0.87 10.0 5.61 118.38) = 99.779% kept HA SER 82 - HN GLU- 25 25.000% * 0.1032% (0.90 1.0 0.02 0.02) = 0.103% HA ILE 19 - HN GLU- 25 25.000% * 0.0744% (0.65 1.0 0.02 0.02) = 0.074% HA CYS 53 - HN GLU- 25 25.000% * 0.0432% (0.38 1.0 0.02 0.02) = 0.043% Peak 326 (4.83, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.682, support = 5.27, residual support = 22.6: O HA THR 23 - HN VAL 24 20.000% * 91.0916% (0.73 10.0 5.38 23.01) = 91.092% kept HB THR 23 - HN VAL 24 20.000% * 7.1240% (0.22 1.0 5.10 23.01) = 7.124% kept HA LEU 80 - HN VAL 24 20.000% * 1.2283% (0.34 1.0 0.57 3.42) = 1.228% kept HA ASP- 78 - HN VAL 24 20.000% * 0.5342% (0.97 1.0 0.09 0.02) = 0.534% HA PHE 45 - HN VAL 24 20.000% * 0.0220% (0.18 1.0 0.02 0.02) = 0.022% Peak 327 (4.80, 7.33, 104.59 ppm): 5 chemical-shift based assignments, quality = 0.852, support = 3.16, residual support = 13.1: O HB THR 23 - HN THR 23 20.000% * 60.6020% (1.00 10.0 2.82 13.36) = 60.602% kept O HA THR 23 - HN THR 23 20.000% * 36.8388% (0.61 10.0 3.89 13.36) = 36.839% kept HA LEU 80 - HN THR 23 20.000% * 2.4844% (0.95 1.0 0.86 2.42) = 2.484% kept HA ASP- 105 - HN THR 23 20.000% * 0.0561% (0.92 1.0 0.02 0.02) = 0.056% HA ASP- 78 - HN THR 23 20.000% * 0.0187% (0.31 1.0 0.02 0.02) = 0.019% Peak 328 (4.64, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.743, support = 1.9, residual support = 1.97: HA ALA 20 - HN THR 23 50.000% * 84.6604% (0.73 2.18 2.33) = 84.660% kept HA LEU 71 - HN THR 23 50.000% * 15.3396% (0.84 0.34 0.02) = 15.340% kept Peak 329 (4.22, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.974, support = 1.54, residual support = 5.51: HB THR 26 - HN THR 23 25.000% * 80.7644% (0.99 1.84 6.82) = 80.764% kept HA ASP- 62 - HN THR 23 25.000% * 14.7662% (0.97 0.35 0.02) = 14.766% kept HA SER 117 - HN THR 23 25.000% * 4.3143% (0.73 0.13 0.02) = 4.314% kept HA SER 82 - HN THR 23 25.000% * 0.1551% (0.18 0.02 0.02) = 0.155% Peak 330 (7.61, 6.97, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.966, support = 2.22, residual support = 79.3: O HD21 ASN 28 - HD22 ASN 28 20.000% * 96.3995% (0.98 10.0 2.27 82.15) = 96.399% kept HN LEU 63 - HD22 ASN 28 20.000% * 2.3499% (0.41 1.0 1.16 2.83) = 2.350% kept HZ2 TRP 87 - HD22 ASN 28 20.000% * 1.1724% (0.99 1.0 0.24 0.30) = 1.172% kept QE PHE 60 - HD22 ASN 28 20.000% * 0.0479% (0.49 1.0 0.02 0.02) = 0.048% HN ILE 56 - HD22 ASN 28 20.000% * 0.0304% (0.31 1.0 0.02 0.10) = 0.030% Peak 331 (8.79, 8.29, 121.00 ppm): 4 chemical-shift based assignments, quality = 0.759, support = 4.59, residual support = 20.9: T HN ASN 28 - HN GLU- 29 25.000% * 99.3215% (0.76 10.00 4.62 21.03) = 99.321% kept HN ASN 69 - HN GLU- 29 25.000% * 0.4848% (0.20 1.00 0.38 0.02) = 0.485% HN ASP- 44 - HN GLU- 29 25.000% * 0.0993% (0.76 1.00 0.02 0.02) = 0.099% HN GLU- 25 - HN GLU- 29 25.000% * 0.0944% (0.73 1.00 0.02 0.02) = 0.094% Peak 332 (7.84, 8.31, 118.54 ppm): 10 chemical-shift based assignments, quality = 0.862, support = 4.04, residual support = 14.3: T HN PHE 55 - HN GLN 30 10.000% * 57.0066% (0.97 10.00 2.26 2.09) = 57.007% kept T HN LEU 31 - HN GLN 30 10.000% * 42.8936% (0.73 10.00 6.41 30.64) = 42.894% kept HN ASP- 62 - HN GLN 30 10.000% * 0.0382% (0.65 1.00 0.02 0.02) = 0.038% HN ALA 88 - HN GLN 30 10.000% * 0.0311% (0.53 1.00 0.02 0.02) = 0.031% HN ARG+ 54 - HN GLN 30 10.000% * 0.0182% (0.31 1.00 0.02 0.02) = 0.018% HN PHE 55 - HN LYS+ 99 10.000% * 0.0037% (0.06 1.00 0.02 0.02) = 0.004% HN LEU 31 - HN LYS+ 99 10.000% * 0.0028% (0.05 1.00 0.02 0.02) = 0.003% HN ASP- 62 - HN LYS+ 99 10.000% * 0.0025% (0.04 1.00 0.02 0.02) = 0.003% HN ALA 88 - HN LYS+ 99 10.000% * 0.0020% (0.03 1.00 0.02 0.02) = 0.002% HN ARG+ 54 - HN LYS+ 99 10.000% * 0.0012% (0.02 1.00 0.02 0.02) = 0.001% Peak 334 (7.85, 8.06, 119.69 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 4.74, residual support = 30.8: T HN LEU 31 - HN GLN 32 16.667% * 89.5566% (0.98 10.00 5.26 34.37) = 89.557% kept T HN PHE 55 - HN GLN 32 16.667% * 8.6967% (0.69 10.00 0.28 0.02) = 8.697% kept HN ARG+ 54 - HN GLN 32 16.667% * 1.3702% (0.65 1.00 0.46 0.02) = 1.370% kept HN ASP- 62 - HN GLN 32 16.667% * 0.3358% (0.95 1.00 0.08 0.02) = 0.336% HN ALA 88 - HN GLN 32 16.667% * 0.0203% (0.22 1.00 0.02 0.02) = 0.020% HN LYS+ 38 - HN GLN 32 16.667% * 0.0203% (0.22 1.00 0.02 0.02) = 0.020% Peak 335 (6.81, 7.57, 112.27 ppm): 5 chemical-shift based assignments, quality = 0.862, support = 0.995, residual support = 35.7: O HE22 GLN 32 - HE21 GLN 32 20.000% * 99.4510% (0.87 10.0 1.00 35.89) = 99.451% kept HE22 GLN 17 - HE21 GLN 32 20.000% * 0.2248% (0.98 1.0 0.02 0.02) = 0.225% HE22 GLN 90 - HE21 GLN 32 20.000% * 0.1752% (0.76 1.0 0.02 0.02) = 0.175% HE22 GLN 116 - HE21 GLN 32 20.000% * 0.0782% (0.34 1.0 0.02 0.02) = 0.078% HD2 HIS 122 - HE21 GLN 32 20.000% * 0.0708% (0.31 1.0 0.02 0.02) = 0.071% Peak 336 (7.58, 6.80, 112.28 ppm): 15 chemical-shift based assignments, quality = 0.814, support = 0.975, residual support = 35.0: O T HE21 GLN 32 - HE22 GLN 32 6.667% * 97.5265% (0.83 10.0 10.00 1.00 35.89) = 97.526% kept HN ILE 56 - HE22 GLN 90 6.667% * 0.6698% (0.28 1.0 1.00 0.41 0.79) = 0.670% HN ALA 84 - HE22 GLN 32 6.667% * 0.5759% (0.99 1.0 1.00 0.10 0.02) = 0.576% HN ILE 56 - HE22 GLN 32 6.667% * 0.3911% (0.73 1.0 1.00 0.09 0.02) = 0.391% T HE21 GLN 32 - HE22 GLN 90 6.667% * 0.3717% (0.32 1.0 10.00 0.02 0.02) = 0.372% T HE21 GLN 32 - HE22 GLN 17 6.667% * 0.1169% (0.10 1.0 10.00 0.02 0.02) = 0.117% HN LYS+ 111 - HE22 GLN 32 6.667% * 0.1157% (0.99 1.0 1.00 0.02 0.02) = 0.116% HN LEU 63 - HE22 GLN 32 6.667% * 0.0708% (0.61 1.0 1.00 0.02 0.02) = 0.071% HN ALA 84 - HE22 GLN 90 6.667% * 0.0441% (0.38 1.0 1.00 0.02 0.33) = 0.044% HN LYS+ 111 - HE22 GLN 90 6.667% * 0.0441% (0.38 1.0 1.00 0.02 0.02) = 0.044% HN LEU 63 - HE22 GLN 90 6.667% * 0.0270% (0.23 1.0 1.00 0.02 0.02) = 0.027% HN LYS+ 111 - HE22 GLN 17 6.667% * 0.0139% (0.12 1.0 1.00 0.02 0.02) = 0.014% HN ALA 84 - HE22 GLN 17 6.667% * 0.0139% (0.12 1.0 1.00 0.02 0.02) = 0.014% HN ILE 56 - HE22 GLN 17 6.667% * 0.0102% (0.09 1.0 1.00 0.02 0.02) = 0.010% HN LEU 63 - HE22 GLN 17 6.667% * 0.0085% (0.07 1.0 1.00 0.02 0.02) = 0.008% Peak 338 (7.75, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.902, support = 3.9, residual support = 22.0: HN GLU- 36 - HN ASN 35 16.667% * 64.4252% (0.90 5.46 33.91) = 64.425% kept HN THR 39 - HN ASN 35 16.667% * 17.3555% (0.97 1.37 0.30) = 17.356% kept HD1 TRP 87 - HN ASN 35 16.667% * 9.8571% (0.98 0.76 0.27) = 9.857% kept HN LYS+ 102 - HN ASN 35 16.667% * 8.2134% (0.73 0.86 0.71) = 8.213% kept HN TRP 27 - HN ASN 35 16.667% * 0.1082% (0.41 0.02 0.02) = 0.108% HN ALA 91 - HN ASN 35 16.667% * 0.0406% (0.15 0.02 0.02) = 0.041% Peak 339 (6.53, 7.37, 110.13 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 2.0, residual support = 48.0: O T HD22 ASN 35 - HD21 ASN 35 100.000% *100.0000% (0.99 10.0 10.00 2.00 48.03) = 100.000% kept Peak 340 (4.38, 8.36, 120.50 ppm): 9 chemical-shift based assignments, quality = 0.975, support = 4.27, residual support = 47.8: O HA ASN 35 - HN ASN 35 11.111% * 99.5029% (0.98 10.0 4.29 48.03) = 99.503% kept HA LEU 123 - HN ASN 35 11.111% * 0.1013% (1.00 1.0 0.02 0.02) = 0.101% HA ILE 56 - HN ASN 35 11.111% * 0.1006% (0.99 1.0 0.02 0.02) = 0.101% HA LYS+ 99 - HN ASN 35 11.111% * 0.0910% (0.90 1.0 0.02 0.02) = 0.091% HA ASP- 113 - HN ASN 35 11.111% * 0.0575% (0.57 1.0 0.02 0.02) = 0.057% HA LEU 40 - HN ASN 35 11.111% * 0.0494% (0.49 1.0 0.02 0.02) = 0.049% HA PRO 58 - HN ASN 35 11.111% * 0.0346% (0.34 1.0 0.02 0.02) = 0.035% HA SER 13 - HN ASN 35 11.111% * 0.0313% (0.31 1.0 0.02 0.02) = 0.031% HA GLU- 15 - HN ASN 35 11.111% * 0.0313% (0.31 1.0 0.02 0.02) = 0.031% Peak 342 (7.19, 6.64, 111.61 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 2.24, residual support = 129.7: O HE21 GLN 30 - HE22 GLN 30 25.000% * 97.3966% (0.90 10.0 2.29 133.18) = 97.397% kept HD1 TRP 27 - HE22 GLN 30 25.000% * 2.4169% (0.99 1.0 0.45 0.02) = 2.417% kept QD PHE 59 - HE22 GLN 30 25.000% * 0.1076% (0.99 1.0 0.02 0.02) = 0.108% HH2 TRP 49 - HE22 GLN 30 25.000% * 0.0789% (0.73 1.0 0.02 0.02) = 0.079% Peak 343 (6.64, 7.18, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.922, support = 2.28, residual support = 133.0: O T HE22 GLN 30 - HE21 GLN 30 33.333% * 99.8775% (0.92 10.0 10.00 2.29 133.18) = 99.877% kept HD22 ASN 69 - HE21 GLN 30 33.333% * 0.0656% (0.61 1.0 1.00 0.02 0.02) = 0.066% HN TRP 49 - HE21 GLN 30 33.333% * 0.0569% (0.53 1.0 1.00 0.02 0.02) = 0.057% Peak 344 (4.46, 8.31, 118.54 ppm): 12 chemical-shift based assignments, quality = 0.799, support = 0.701, residual support = 1.85: HA PHE 55 - HN GLN 30 8.333% * 88.2753% (0.84 0.79 2.09) = 88.275% kept HA ALA 91 - HN GLN 30 8.333% * 4.2192% (0.22 0.14 0.02) = 4.219% kept HA ALA 110 - HN GLN 30 8.333% * 2.6836% (1.00 0.02 0.02) = 2.684% kept HA GLN 90 - HN GLN 30 8.333% * 2.5956% (0.97 0.02 0.02) = 2.596% kept HA VAL 107 - HN GLN 30 8.333% * 0.9174% (0.34 0.02 0.02) = 0.917% HA VAL 42 - HN GLN 30 8.333% * 0.6707% (0.25 0.02 0.02) = 0.671% HA ALA 110 - HN LYS+ 99 8.333% * 0.1763% (0.07 0.02 0.02) = 0.176% HA GLN 90 - HN LYS+ 99 8.333% * 0.1705% (0.06 0.02 0.02) = 0.171% HA PHE 55 - HN LYS+ 99 8.333% * 0.1476% (0.05 0.02 0.02) = 0.148% HA VAL 107 - HN LYS+ 99 8.333% * 0.0603% (0.02 0.02 0.02) = 0.060% HA VAL 42 - HN LYS+ 99 8.333% * 0.0441% (0.02 0.02 0.02) = 0.044% HA ALA 91 - HN LYS+ 99 8.333% * 0.0393% (0.01 0.02 0.02) = 0.039% Peak 346 (8.09, 7.95, 120.58 ppm): 4 chemical-shift based assignments, quality = 0.774, support = 3.58, residual support = 15.9: HN ALA 34 - HN LYS+ 33 25.000% * 60.7262% (0.90 3.82 19.46) = 60.726% kept HN LEU 80 - HN LYS+ 33 25.000% * 19.8705% (0.97 1.16 1.35) = 19.870% kept HN GLN 32 - HN LYS+ 33 25.000% * 19.0515% (0.20 5.42 20.15) = 19.052% kept HN CYS 53 - HN LYS+ 33 25.000% * 0.3518% (0.99 0.02 0.02) = 0.352% Peak 347 (7.36, 6.53, 110.12 ppm): 6 chemical-shift based assignments, quality = 0.722, support = 1.99, residual support = 47.8: O HD21 ASN 35 - HD22 ASN 35 16.667% * 99.5403% (0.73 10.0 2.00 48.03) = 99.540% kept HD2 HIS 22 - HD22 ASN 35 16.667% * 0.1368% (1.00 1.0 0.02 0.02) = 0.137% HD1 TRP 49 - HD22 ASN 35 16.667% * 0.1344% (0.98 1.0 0.02 0.02) = 0.134% HN LEU 67 - HD22 ASN 35 16.667% * 0.0995% (0.73 1.0 0.02 0.02) = 0.100% HN THR 23 - HD22 ASN 35 16.667% * 0.0468% (0.34 1.0 0.02 0.02) = 0.047% QE PHE 95 - HD22 ASN 35 16.667% * 0.0423% (0.31 1.0 0.02 0.02) = 0.042% Peak 348 (8.36, 7.76, 119.36 ppm): 3 chemical-shift based assignments, quality = 0.989, support = 5.45, residual support = 33.8: T HN ASN 35 - HN GLU- 36 33.333% * 99.7986% (0.99 10.00 5.46 33.91) = 99.799% kept T HN LYS+ 99 - HN GLU- 36 33.333% * 0.1363% (0.14 10.00 0.02 0.02) = 0.136% HN ALA 12 - HN GLU- 36 33.333% * 0.0651% (0.65 1.00 0.02 0.02) = 0.065% Peak 349 (7.74, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.575, support = 2.75, residual support = 4.48: HN THR 39 - HN SER 37 12.500% * 46.9216% (0.65 3.29 2.53) = 46.922% kept HN GLU- 36 - HN SER 37 12.500% * 24.0430% (0.25 4.38 13.63) = 24.043% kept HD1 TRP 87 - HN SER 37 12.500% * 10.6190% (0.61 0.79 0.10) = 10.619% kept HN TRP 27 - HN SER 37 12.500% * 8.9455% (0.99 0.41 0.02) = 8.945% kept HN ALA 91 - HN SER 37 12.500% * 6.8700% (0.76 0.41 0.02) = 6.870% kept HE3 TRP 87 - HN SER 37 12.500% * 1.6342% (0.38 0.20 0.10) = 1.634% kept HN LYS+ 102 - HN SER 37 12.500% * 0.6639% (0.14 0.22 0.02) = 0.664% HN ALA 61 - HN SER 37 12.500% * 0.3026% (0.69 0.02 0.02) = 0.303% Peak 350 (7.74, 7.88, 117.58 ppm): 8 chemical-shift based assignments, quality = 0.862, support = 3.63, residual support = 14.0: HN THR 39 - HN LYS+ 38 12.500% * 62.3227% (0.95 5.00 21.16) = 62.323% kept HN GLU- 36 - HN LYS+ 38 12.500% * 15.1150% (0.57 2.03 1.59) = 15.115% kept HD1 TRP 87 - HN LYS+ 38 12.500% * 12.2180% (0.92 1.00 0.72) = 12.218% kept HN TRP 27 - HN LYS+ 38 12.500% * 9.0618% (0.76 0.90 4.89) = 9.062% kept HN ALA 91 - HN LYS+ 38 12.500% * 1.0581% (0.41 0.20 0.02) = 1.058% kept HN LYS+ 102 - HN LYS+ 38 12.500% * 0.0989% (0.38 0.02 0.54) = 0.099% HN ALA 61 - HN LYS+ 38 12.500% * 0.0899% (0.34 0.02 0.02) = 0.090% HE3 TRP 87 - HN LYS+ 38 12.500% * 0.0357% (0.14 0.02 0.72) = 0.036% Peak 351 (4.40, 7.76, 119.36 ppm): 11 chemical-shift based assignments, quality = 0.37, support = 4.24, residual support = 30.2: O HA ASN 35 - HN GLU- 36 9.091% * 82.4087% (0.38 10.0 4.37 33.91) = 82.409% kept HA SER 37 - HN GLU- 36 9.091% * 16.3031% (0.38 1.0 3.96 13.63) = 16.303% kept HA LEU 40 - HN GLU- 36 9.091% * 0.2196% (1.00 1.0 0.02 0.02) = 0.220% HA PRO 58 - HN GLU- 36 9.091% * 0.2119% (0.97 1.0 0.02 0.02) = 0.212% HA SER 13 - HN GLU- 36 9.091% * 0.2077% (0.95 1.0 0.02 0.02) = 0.208% HA GLU- 15 - HN GLU- 36 9.091% * 0.2077% (0.95 1.0 0.02 0.02) = 0.208% HA LEU 123 - HN GLU- 36 9.091% * 0.1155% (0.53 1.0 0.02 0.02) = 0.116% HA THR 46 - HN GLU- 36 9.091% * 0.0984% (0.45 1.0 0.02 0.02) = 0.098% HA ILE 56 - HN GLU- 36 9.091% * 0.0903% (0.41 1.0 0.02 0.02) = 0.090% HA GLN 17 - HN GLU- 36 9.091% * 0.0824% (0.38 1.0 0.02 0.02) = 0.082% HA LYS+ 99 - HN GLU- 36 9.091% * 0.0548% (0.25 1.0 0.02 0.02) = 0.055% Peak 352 (4.08, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 5.89, residual support = 72.1: O HA GLU- 36 - HN GLU- 36 25.000% * 99.7892% (0.69 10.0 5.90 72.28) = 99.789% kept HA LYS+ 66 - HN GLU- 36 25.000% * 0.0998% (0.69 1.0 0.02 0.02) = 0.100% HA LYS+ 81 - HN GLU- 36 25.000% * 0.0822% (0.57 1.0 0.02 0.02) = 0.082% HA ALA 124 - HN GLU- 36 25.000% * 0.0287% (0.20 1.0 0.02 0.02) = 0.029% Peak 353 (4.42, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.96, support = 4.14, residual support = 27.5: O HA SER 37 - HN SER 37 12.500% * 99.4774% (0.97 10.0 4.16 27.67) = 99.477% kept HA THR 46 - HN SER 37 12.500% * 0.1022% (0.99 1.0 0.02 0.02) = 0.102% HA GLN 17 - HN SER 37 12.500% * 0.0995% (0.97 1.0 0.02 0.02) = 0.099% HA SER 13 - HN SER 37 12.500% * 0.0748% (0.73 1.0 0.02 0.02) = 0.075% HA GLU- 15 - HN SER 37 12.500% * 0.0748% (0.73 1.0 0.02 0.02) = 0.075% HA PRO 58 - HN SER 37 12.500% * 0.0708% (0.69 1.0 0.02 0.02) = 0.071% HA LEU 40 - HN SER 37 12.500% * 0.0542% (0.53 1.0 0.02 0.31) = 0.054% HA VAL 42 - HN SER 37 12.500% * 0.0462% (0.45 1.0 0.02 0.02) = 0.046% Peak 354 (4.08, 7.91, 112.05 ppm): 3 chemical-shift based assignments, quality = 0.34, support = 4.16, residual support = 13.6: O HA GLU- 36 - HN SER 37 33.333% * 99.6452% (0.34 10.0 4.17 13.63) = 99.645% kept HA LYS+ 66 - HN SER 37 33.333% * 0.2819% (0.97 1.0 0.02 0.02) = 0.282% HA LYS+ 81 - HN SER 37 33.333% * 0.0728% (0.25 1.0 0.02 0.02) = 0.073% Peak 355 (4.41, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.14, residual support = 14.8: O HA SER 37 - HN LYS+ 38 10.000% * 95.1327% (0.73 10.0 4.32 15.52) = 95.133% kept HA LEU 40 - HN LYS+ 38 10.000% * 4.2151% (0.84 1.0 0.77 1.35) = 4.215% kept HA SER 13 - HN LYS+ 38 10.000% * 0.1264% (0.97 1.0 0.02 0.02) = 0.126% HA GLU- 15 - HN LYS+ 38 10.000% * 0.1264% (0.97 1.0 0.02 0.02) = 0.126% HA PRO 58 - HN LYS+ 38 10.000% * 0.1239% (0.95 1.0 0.02 0.02) = 0.124% HA THR 46 - HN LYS+ 38 10.000% * 0.1049% (0.80 1.0 0.02 0.02) = 0.105% HA GLN 17 - HN LYS+ 38 10.000% * 0.0951% (0.73 1.0 0.02 0.02) = 0.095% HA LEU 123 - HN LYS+ 38 10.000% * 0.0292% (0.22 1.0 0.02 0.02) = 0.029% HA VAL 42 - HN LYS+ 38 10.000% * 0.0259% (0.20 1.0 0.02 0.02) = 0.026% HA ILE 56 - HN LYS+ 38 10.000% * 0.0202% (0.15 1.0 0.02 0.02) = 0.020% Peak 356 (4.09, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.813, support = 1.77, residual support = 1.35: HA GLU- 36 - HN LYS+ 38 20.000% * 75.1695% (0.97 1.89 1.59) = 75.170% kept HA ARG+ 54 - HN LYS+ 38 20.000% * 23.4086% (0.38 1.51 0.67) = 23.409% kept HA LYS+ 81 - HN LYS+ 38 20.000% * 0.7394% (0.90 0.02 0.02) = 0.739% HA ALA 124 - HN LYS+ 38 20.000% * 0.4013% (0.49 0.02 0.02) = 0.401% HA LYS+ 66 - HN LYS+ 38 20.000% * 0.2812% (0.34 0.02 0.02) = 0.281% Peak 357 (4.27, 7.75, 114.55 ppm): 9 chemical-shift based assignments, quality = 0.994, support = 3.33, residual support = 28.2: O HA THR 39 - HN THR 39 11.111% * 99.4345% (1.00 10.0 3.35 28.34) = 99.434% kept HA GLU- 79 - HN THR 39 11.111% * 0.0986% (0.99 1.0 0.02 0.02) = 0.099% HA1 GLY 51 - HN THR 39 11.111% * 0.0975% (0.98 1.0 0.02 0.02) = 0.097% HA ALA 57 - HN THR 39 11.111% * 0.0760% (0.76 1.0 0.02 0.02) = 0.076% HA ILE 103 - HN THR 39 11.111% * 0.0722% (0.73 1.0 0.02 0.02) = 0.072% HA SER 85 - HN THR 39 11.111% * 0.0603% (0.61 1.0 0.02 0.02) = 0.060% HB THR 77 - HN THR 39 11.111% * 0.0603% (0.61 1.0 0.02 0.02) = 0.060% HA ASP- 44 - HN THR 39 11.111% * 0.0523% (0.53 1.0 0.02 0.02) = 0.052% HA MET 11 - HN THR 39 11.111% * 0.0484% (0.49 1.0 0.02 0.02) = 0.048% Peak 358 (4.27, 8.88, 128.13 ppm): 9 chemical-shift based assignments, quality = 0.991, support = 4.18, residual support = 21.2: O HA THR 39 - HN LEU 40 11.111% * 98.0847% (1.00 10.0 4.26 21.65) = 98.085% kept HA ILE 103 - HN LEU 40 11.111% * 1.4287% (0.73 1.0 0.40 0.02) = 1.429% kept HA GLU- 79 - HN LEU 40 11.111% * 0.0972% (0.99 1.0 0.02 0.02) = 0.097% HA1 GLY 51 - HN LEU 40 11.111% * 0.0961% (0.98 1.0 0.02 0.02) = 0.096% HA ALA 57 - HN LEU 40 11.111% * 0.0750% (0.76 1.0 0.02 0.02) = 0.075% HA SER 85 - HN LEU 40 11.111% * 0.0595% (0.61 1.0 0.02 0.02) = 0.059% HB THR 77 - HN LEU 40 11.111% * 0.0595% (0.61 1.0 0.02 0.02) = 0.059% HA ASP- 44 - HN LEU 40 11.111% * 0.0516% (0.53 1.0 0.02 0.02) = 0.052% HA MET 11 - HN LEU 40 11.111% * 0.0477% (0.49 1.0 0.02 0.02) = 0.048% Peak 359 (4.40, 8.88, 128.13 ppm): 11 chemical-shift based assignments, quality = 0.969, support = 4.63, residual support = 84.6: O HA LEU 40 - HN LEU 40 9.091% * 95.2881% (1.00 10.0 4.81 88.76) = 95.288% kept HA SER 37 - HN LEU 40 9.091% * 2.3972% (0.38 1.0 1.34 0.31) = 2.397% kept HA LEU 123 - HN LEU 40 9.091% * 1.4011% (0.53 1.0 0.56 0.48) = 1.401% kept HA GLU- 15 - HN LEU 40 9.091% * 0.5542% (0.95 1.0 0.12 0.02) = 0.554% HA PRO 58 - HN LEU 40 9.091% * 0.0920% (0.97 1.0 0.02 0.02) = 0.092% HA SER 13 - HN LEU 40 9.091% * 0.0901% (0.95 1.0 0.02 0.02) = 0.090% HA THR 46 - HN LEU 40 9.091% * 0.0427% (0.45 1.0 0.02 0.02) = 0.043% HA ILE 56 - HN LEU 40 9.091% * 0.0392% (0.41 1.0 0.02 0.02) = 0.039% HA GLN 17 - HN LEU 40 9.091% * 0.0358% (0.38 1.0 0.02 0.02) = 0.036% HA ASN 35 - HN LEU 40 9.091% * 0.0358% (0.38 1.0 0.02 0.02) = 0.036% HA LYS+ 99 - HN LEU 40 9.091% * 0.0238% (0.25 1.0 0.02 4.53) = 0.024% Peak 360 (4.85, 9.02, 128.16 ppm): 4 chemical-shift based assignments, quality = 0.22, support = 4.2, residual support = 60.3: O HA VAL 41 - HN VAL 41 25.000% * 97.8701% (0.22 10.0 4.28 61.58) = 97.870% kept HA THR 23 - HN VAL 41 25.000% * 1.6290% (0.15 1.0 0.48 0.70) = 1.629% kept HA PHE 45 - HN VAL 41 25.000% * 0.3360% (0.76 1.0 0.02 0.11) = 0.336% HA ASP- 78 - HN VAL 41 25.000% * 0.1650% (0.38 1.0 0.02 0.02) = 0.165% Peak 361 (4.40, 9.02, 128.16 ppm): 11 chemical-shift based assignments, quality = 0.975, support = 3.72, residual support = 11.3: O HA LEU 40 - HN VAL 41 9.091% * 97.0241% (1.00 10.0 3.81 11.62) = 97.024% kept HA LYS+ 99 - HN VAL 41 9.091% * 1.8080% (0.25 1.0 1.49 0.02) = 1.808% kept HA ILE 56 - HN VAL 41 9.091% * 0.6869% (0.41 1.0 0.34 0.02) = 0.687% HA PRO 58 - HN VAL 41 9.091% * 0.0936% (0.97 1.0 0.02 0.02) = 0.094% HA SER 13 - HN VAL 41 9.091% * 0.0918% (0.95 1.0 0.02 0.02) = 0.092% HA GLU- 15 - HN VAL 41 9.091% * 0.0918% (0.95 1.0 0.02 0.02) = 0.092% HA LEU 123 - HN VAL 41 9.091% * 0.0510% (0.53 1.0 0.02 0.50) = 0.051% HA THR 46 - HN VAL 41 9.091% * 0.0435% (0.45 1.0 0.02 0.02) = 0.043% HA GLN 17 - HN VAL 41 9.091% * 0.0364% (0.38 1.0 0.02 0.02) = 0.036% HA SER 37 - HN VAL 41 9.091% * 0.0364% (0.38 1.0 0.02 0.02) = 0.036% HA ASN 35 - HN VAL 41 9.091% * 0.0364% (0.38 1.0 0.02 0.02) = 0.036% Peak 362 (9.69, 9.02, 128.16 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.74, residual support = 15.6: T HN LEU 98 - HN VAL 41 100.000% *100.0000% (0.97 10.00 4.74 15.64) = 100.000% kept Peak 363 (5.25, 8.95, 126.35 ppm): 1 chemical-shift based assignment, quality = 0.223, support = 1.4, residual support = 2.11: HA PHE 72 - HN VAL 42 100.000% *100.0000% (0.22 1.40 2.11) = 100.000% kept Peak 364 (4.85, 8.95, 126.35 ppm): 4 chemical-shift based assignments, quality = 0.286, support = 4.02, residual support = 18.4: O HA VAL 41 - HN VAL 42 25.000% * 87.3550% (0.22 10.0 4.50 21.06) = 87.355% kept HA PHE 45 - HN VAL 42 25.000% * 11.4130% (0.76 1.0 0.76 0.02) = 11.413% kept HA ASP- 78 - HN VAL 42 25.000% * 1.1714% (0.38 1.0 0.16 0.13) = 1.171% kept HA THR 23 - HN VAL 42 25.000% * 0.0605% (0.15 1.0 0.02 0.02) = 0.061% Peak 365 (4.45, 8.95, 126.35 ppm): 7 chemical-shift based assignments, quality = 0.863, support = 5.09, residual support = 69.3: O HA VAL 42 - HN VAL 42 14.286% * 99.5379% (0.87 10.0 5.12 69.61) = 99.538% kept HA GLN 17 - HN VAL 42 14.286% * 0.1548% (0.31 1.0 0.09 0.02) = 0.155% HA PHE 55 - HN VAL 42 14.286% * 0.0995% (0.87 1.0 0.02 0.02) = 0.100% HA GLN 90 - HN VAL 42 14.286% * 0.0788% (0.69 1.0 0.02 0.02) = 0.079% HA ALA 110 - HN VAL 42 14.286% * 0.0650% (0.57 1.0 0.02 0.02) = 0.065% HA SER 37 - HN VAL 42 14.286% * 0.0354% (0.31 1.0 0.02 0.02) = 0.035% HA THR 46 - HN VAL 42 14.286% * 0.0286% (0.25 1.0 0.02 0.02) = 0.029% Peak 366 (4.44, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.983, support = 4.62, residual support = 29.5: O HA VAL 42 - HN VAL 43 14.286% * 96.8282% (1.00 10.0 4.74 30.45) = 96.828% kept HA THR 46 - HN VAL 43 14.286% * 2.9379% (0.57 1.0 1.07 0.02) = 2.938% kept HA GLN 17 - HN VAL 43 14.286% * 0.0628% (0.65 1.0 0.02 0.02) = 0.063% HA SER 37 - HN VAL 43 14.286% * 0.0628% (0.65 1.0 0.02 0.02) = 0.063% HA PHE 55 - HN VAL 43 14.286% * 0.0511% (0.53 1.0 0.02 0.02) = 0.051% HA GLN 90 - HN VAL 43 14.286% * 0.0331% (0.34 1.0 0.02 0.02) = 0.033% HA ALA 110 - HN VAL 43 14.286% * 0.0242% (0.25 1.0 0.02 0.02) = 0.024% Peak 368 (4.90, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.668, support = 1.77, residual support = 2.06: HA MET 92 - HN ASP- 44 25.000% * 65.7829% (0.87 1.86 2.65) = 65.783% kept HA LYS+ 74 - HN ASP- 44 25.000% * 22.8130% (0.28 2.01 1.32) = 22.813% kept HA VAL 41 - HN ASP- 44 25.000% * 8.0281% (0.20 1.00 0.11) = 8.028% kept HA HIS 122 - HN ASP- 44 25.000% * 3.3760% (0.53 0.16 0.02) = 3.376% kept Peak 369 (4.67, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 3.86, residual support = 13.0: O HA VAL 43 - HN ASP- 44 25.000% * 99.8182% (0.87 10.0 3.87 13.02) = 99.818% kept HA ASN 69 - HN ASP- 44 25.000% * 0.0698% (0.61 1.0 0.02 0.02) = 0.070% HA LEU 71 - HN ASP- 44 25.000% * 0.0560% (0.49 1.0 0.02 0.02) = 0.056% HA HIS 22 - HN ASP- 44 25.000% * 0.0560% (0.49 1.0 0.02 0.02) = 0.056% Peak 370 (4.30, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.491, support = 3.66, residual support = 35.4: O HA ASP- 44 - HN ASP- 44 11.111% * 97.4799% (0.49 10.0 3.75 36.27) = 97.480% kept HA GLU- 14 - HN ASP- 44 11.111% * 1.6506% (0.98 1.0 0.17 0.02) = 1.651% kept HA ALA 12 - HN ASP- 44 11.111% * 0.2003% (1.00 1.0 0.02 0.02) = 0.200% HA ASP- 86 - HN ASP- 44 11.111% * 0.1998% (1.00 1.0 0.02 0.02) = 0.200% HA LEU 104 - HN ASP- 44 11.111% * 0.1376% (0.69 1.0 0.02 0.02) = 0.138% HA MET 11 - HN ASP- 44 11.111% * 0.1054% (0.53 1.0 0.02 0.02) = 0.105% HB THR 77 - HN ASP- 44 11.111% * 0.0823% (0.41 1.0 0.02 0.02) = 0.082% HA SER 85 - HN ASP- 44 11.111% * 0.0823% (0.41 1.0 0.02 0.02) = 0.082% HA ILE 103 - HN ASP- 44 11.111% * 0.0618% (0.31 1.0 0.02 0.02) = 0.062% Peak 371 (8.02, 8.74, 125.75 ppm): 2 chemical-shift based assignments, quality = 0.834, support = 3.43, residual support = 18.9: T HN THR 94 - HN PHE 45 50.000% * 99.8815% (0.84 10.00 3.43 18.97) = 99.881% kept HN GLU- 79 - HN PHE 45 50.000% * 0.1185% (0.99 1.00 0.02 0.02) = 0.119% Peak 372 (6.84, 8.74, 125.75 ppm): 4 chemical-shift based assignments, quality = 0.535, support = 4.44, residual support = 63.0: QD PHE 45 - HN PHE 45 25.000% * 92.5296% (0.53 4.78 68.06) = 92.530% kept HE22 GLN 116 - HN PHE 45 25.000% * 4.3262% (0.95 0.12 0.02) = 4.326% kept HE22 GLN 17 - HN PHE 45 25.000% * 2.4342% (0.28 0.24 0.02) = 2.434% kept HD2 HIS 122 - HN PHE 45 25.000% * 0.7099% (0.97 0.02 0.02) = 0.710% Peak 373 (5.96, 8.74, 125.75 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 1.76, residual support = 2.0: HA PHE 95 - HN PHE 45 100.000% *100.0000% (1.00 1.76 2.00) = 100.000% kept Peak 374 (4.86, 8.74, 125.75 ppm): 4 chemical-shift based assignments, quality = 0.99, support = 3.63, residual support = 68.0: O HA PHE 45 - HN PHE 45 25.000% * 99.9134% (0.99 10.0 3.64 68.06) = 99.913% kept HA VAL 41 - HN PHE 45 25.000% * 0.0530% (0.53 1.0 0.02 0.11) = 0.053% HA HIS 122 - HN PHE 45 25.000% * 0.0199% (0.20 1.0 0.02 0.02) = 0.020% HA ASP- 78 - HN PHE 45 25.000% * 0.0136% (0.14 1.0 0.02 0.02) = 0.014% Peak 375 (4.29, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.993, support = 3.58, residual support = 14.6: O HA ASP- 44 - HN PHE 45 8.333% * 99.3093% (1.00 10.0 3.61 14.65) = 99.309% kept HA MET 11 - HN PHE 45 8.333% * 0.0991% (1.00 1.0 0.02 0.02) = 0.099% HB THR 77 - HN PHE 45 8.333% * 0.0984% (0.99 1.0 0.02 5.40) = 0.098% HA SER 85 - HN PHE 45 8.333% * 0.0984% (0.99 1.0 0.02 0.02) = 0.098% HA ILE 103 - HN PHE 45 8.333% * 0.0939% (0.95 1.0 0.02 0.02) = 0.094% HA GLU- 79 - HN PHE 45 8.333% * 0.0602% (0.61 1.0 0.02 0.02) = 0.060% HA THR 39 - HN PHE 45 8.333% * 0.0522% (0.53 1.0 0.02 0.02) = 0.052% HA ALA 12 - HN PHE 45 8.333% * 0.0483% (0.49 1.0 0.02 0.02) = 0.048% HA ASP- 86 - HN PHE 45 8.333% * 0.0445% (0.45 1.0 0.02 0.02) = 0.045% HA1 GLY 51 - HN PHE 45 8.333% * 0.0408% (0.41 1.0 0.02 0.02) = 0.041% HA GLU- 14 - HN PHE 45 8.333% * 0.0373% (0.38 1.0 0.02 0.02) = 0.037% HA ALA 57 - HN PHE 45 8.333% * 0.0174% (0.18 1.0 0.02 0.02) = 0.017% Peak 376 (6.83, 8.46, 117.19 ppm): 6 chemical-shift based assignments, quality = 0.37, support = 2.93, residual support = 6.15: QD PHE 45 - HN THR 46 16.667% * 72.7478% (0.22 3.95 8.44) = 72.748% kept HE22 GLN 17 - HN THR 46 16.667% * 13.5728% (0.61 0.27 0.02) = 13.573% kept HE22 GLN 116 - HN THR 46 16.667% * 11.4907% (0.97 0.14 0.02) = 11.491% kept HD2 HIS 122 - HN THR 46 16.667% * 1.5651% (0.95 0.02 0.02) = 1.565% kept HE22 GLN 32 - HN THR 46 16.667% * 0.3684% (0.22 0.02 0.02) = 0.368% HE22 GLN 90 - HN THR 46 16.667% * 0.2553% (0.15 0.02 0.02) = 0.255% Peak 377 (5.00, 8.46, 117.19 ppm): 2 chemical-shift based assignments, quality = 0.53, support = 2.57, residual support = 3.56: HA ASP- 76 - HN THR 46 50.000% * 98.7477% (0.53 2.60 3.61) = 98.748% kept HA LEU 67 - HN THR 46 50.000% * 1.2523% (0.87 0.02 0.02) = 1.252% kept Peak 378 (4.85, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.763, support = 3.35, residual support = 8.43: O HA PHE 45 - HN THR 46 25.000% * 99.9017% (0.76 10.0 3.35 8.44) = 99.902% kept HA ASP- 78 - HN THR 46 25.000% * 0.0491% (0.38 1.0 0.02 0.02) = 0.049% HA VAL 41 - HN THR 46 25.000% * 0.0291% (0.22 1.0 0.02 0.02) = 0.029% HA THR 23 - HN THR 46 25.000% * 0.0202% (0.15 1.0 0.02 0.02) = 0.020% Peak 379 (4.44, 8.46, 117.19 ppm): 7 chemical-shift based assignments, quality = 0.565, support = 3.06, residual support = 28.4: O HA THR 46 - HN THR 46 14.286% * 97.4661% (0.57 10.0 3.13 29.12) = 97.466% kept HA GLN 17 - HN THR 46 14.286% * 2.0586% (0.65 1.0 0.37 0.02) = 2.059% kept HA VAL 42 - HN THR 46 14.286% * 0.1718% (1.00 1.0 0.02 0.02) = 0.172% HA SER 37 - HN THR 46 14.286% * 0.1114% (0.65 1.0 0.02 0.02) = 0.111% HA PHE 55 - HN THR 46 14.286% * 0.0906% (0.53 1.0 0.02 0.02) = 0.091% HA GLN 90 - HN THR 46 14.286% * 0.0587% (0.34 1.0 0.02 0.02) = 0.059% HA ALA 110 - HN THR 46 14.286% * 0.0429% (0.25 1.0 0.02 0.02) = 0.043% Peak 381 (9.28, 8.46, 117.19 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 2.97, residual support = 7.08: HN THR 77 - HN THR 46 100.000% *100.0000% (1.00 2.97 7.08) = 100.000% kept Peak 382 (4.57, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.888, support = 2.14, residual support = 8.71: O HA ALA 47 - HN ALA 47 16.667% * 97.1393% (0.90 10.0 2.18 8.90) = 97.139% kept HA CYS 50 - HN ALA 47 16.667% * 2.3023% (0.73 1.0 0.59 2.63) = 2.302% kept HA VAL 108 - HN ALA 47 16.667% * 0.3900% (0.80 1.0 0.09 0.02) = 0.390% HA1 GLY 109 - HN ALA 47 16.667% * 0.0744% (0.69 1.0 0.02 0.02) = 0.074% HA TRP 49 - HN ALA 47 16.667% * 0.0570% (0.53 1.0 0.02 6.44) = 0.057% HA CYS 21 - HN ALA 47 16.667% * 0.0369% (0.34 1.0 0.02 0.02) = 0.037% Peak 384 (4.44, 7.01, 120.97 ppm): 7 chemical-shift based assignments, quality = 0.563, support = 3.02, residual support = 8.19: O HA THR 46 - HN ALA 47 14.286% * 99.4016% (0.57 10.0 3.04 8.24) = 99.402% kept HA VAL 42 - HN ALA 47 14.286% * 0.1752% (1.00 1.0 0.02 0.59) = 0.175% HA GLN 17 - HN ALA 47 14.286% * 0.1136% (0.65 1.0 0.02 0.02) = 0.114% HA SER 37 - HN ALA 47 14.286% * 0.1136% (0.65 1.0 0.02 0.02) = 0.114% HA PHE 55 - HN ALA 47 14.286% * 0.0924% (0.53 1.0 0.02 0.02) = 0.092% HA GLN 90 - HN ALA 47 14.286% * 0.0599% (0.34 1.0 0.02 0.02) = 0.060% HA ALA 110 - HN ALA 47 14.286% * 0.0438% (0.25 1.0 0.02 0.02) = 0.044% Peak 386 (6.62, 9.44, 119.76 ppm): 4 chemical-shift based assignments, quality = 0.823, support = 3.56, residual support = 12.4: T HN TRP 49 - HN SER 48 25.000% * 94.8696% (0.84 10.00 3.68 13.07) = 94.870% kept HN CYS 50 - HN SER 48 25.000% * 5.0612% (0.61 1.00 1.47 0.02) = 5.061% kept HE22 GLN 30 - HN SER 48 25.000% * 0.0467% (0.41 1.00 0.02 0.02) = 0.047% HN VAL 83 - HN SER 48 25.000% * 0.0225% (0.20 1.00 0.02 0.02) = 0.022% Peak 387 (4.57, 9.44, 119.76 ppm): 6 chemical-shift based assignments, quality = 0.862, support = 2.2, residual support = 5.06: O HA ALA 47 - HN SER 48 16.667% * 89.4564% (0.90 10.0 2.19 4.54) = 89.456% kept HA TRP 49 - HN SER 48 16.667% * 7.6020% (0.53 1.0 2.90 13.07) = 7.602% kept HA CYS 50 - HN SER 48 16.667% * 2.7592% (0.73 1.0 0.76 0.02) = 2.759% kept HA VAL 108 - HN SER 48 16.667% * 0.0799% (0.80 1.0 0.02 0.02) = 0.080% HA1 GLY 109 - HN SER 48 16.667% * 0.0685% (0.69 1.0 0.02 0.02) = 0.069% HA CYS 21 - HN SER 48 16.667% * 0.0340% (0.34 1.0 0.02 0.02) = 0.034% Peak 388 (7.35, 6.63, 116.57 ppm): 8 chemical-shift based assignments, quality = 0.871, support = 3.78, residual support = 53.1: HD1 TRP 49 - HN TRP 49 12.500% * 75.2540% (0.92 4.80 70.36) = 75.254% kept HD2 HIS 22 - HN TRP 49 12.500% * 11.5314% (0.80 0.85 0.88) = 11.531% kept QE PHE 95 - HN TRP 49 12.500% * 8.2362% (0.65 0.75 0.13) = 8.236% kept HD21 ASN 35 - HN TRP 49 12.500% * 2.2238% (0.38 0.35 0.02) = 2.224% kept HN LEU 67 - HN TRP 49 12.500% * 1.5430% (0.98 0.09 0.02) = 1.543% kept HN THR 23 - HN TRP 49 12.500% * 1.0596% (0.69 0.09 0.02) = 1.060% kept QD PHE 55 - HN TRP 49 12.500% * 0.0847% (0.25 0.02 0.02) = 0.085% HE3 TRP 27 - HN TRP 49 12.500% * 0.0672% (0.20 0.02 0.02) = 0.067% Peak 389 (9.45, 6.63, 116.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 3.68, residual support = 13.1: T HN SER 48 - HN TRP 49 100.000% *100.0000% (0.84 10.00 3.68 13.07) = 100.000% kept Peak 390 (4.58, 6.60, 121.96 ppm): 7 chemical-shift based assignments, quality = 0.92, support = 2.17, residual support = 8.11: O HA CYS 50 - HN CYS 50 14.286% * 52.1649% (0.98 10.0 2.23 6.10) = 52.165% kept O HA TRP 49 - HN CYS 50 14.286% * 46.1634% (0.87 10.0 2.14 10.58) = 46.163% kept HA ALA 47 - HN CYS 50 14.286% * 1.5418% (0.57 1.0 1.02 2.63) = 1.542% kept HA1 GLY 109 - HN CYS 50 14.286% * 0.0514% (0.97 1.0 0.02 0.02) = 0.051% HA CYS 21 - HN CYS 50 14.286% * 0.0366% (0.69 1.0 0.02 0.02) = 0.037% HA VAL 108 - HN CYS 50 14.286% * 0.0239% (0.45 1.0 0.02 0.02) = 0.024% HA LYS+ 102 - HN CYS 50 14.286% * 0.0182% (0.34 1.0 0.02 0.02) = 0.018% Peak 391 (4.58, 6.63, 116.57 ppm): 7 chemical-shift based assignments, quality = 0.852, support = 3.72, residual support = 58.2: O HA TRP 49 - HN TRP 49 14.286% * 80.2980% (0.87 10.0 4.02 70.36) = 80.298% kept HA CYS 50 - HN TRP 49 14.286% * 11.7857% (0.98 1.0 2.60 10.58) = 11.786% kept HA ALA 47 - HN TRP 49 14.286% * 7.0914% (0.57 1.0 2.71 6.44) = 7.091% kept HA CYS 21 - HN TRP 49 14.286% * 0.6624% (0.69 1.0 0.21 0.02) = 0.662% HA1 GLY 109 - HN TRP 49 14.286% * 0.0893% (0.97 1.0 0.02 0.02) = 0.089% HA VAL 108 - HN TRP 49 14.286% * 0.0415% (0.45 1.0 0.02 0.02) = 0.042% HA LYS+ 102 - HN TRP 49 14.286% * 0.0316% (0.34 1.0 0.02 0.02) = 0.032% Peak 392 (7.36, 11.10, 134.86 ppm): 6 chemical-shift based assignments, quality = 0.922, support = 2.31, residual support = 67.5: O HD1 TRP 49 - HE1 TRP 49 16.667% * 95.8411% (0.92 10.0 2.38 70.36) = 95.841% kept HD2 HIS 22 - HE1 TRP 49 16.667% * 3.7312% (0.99 1.0 0.73 0.88) = 3.731% kept HN LEU 67 - HE1 TRP 49 16.667% * 0.2920% (0.61 1.0 0.09 0.02) = 0.292% HD21 ASN 35 - HE1 TRP 49 16.667% * 0.0867% (0.84 1.0 0.02 0.02) = 0.087% HN THR 23 - HE1 TRP 49 16.667% * 0.0259% (0.25 1.0 0.02 0.02) = 0.026% QE PHE 95 - HE1 TRP 49 16.667% * 0.0231% (0.22 1.0 0.02 0.13) = 0.023% Peak 393 (4.58, 9.57, 121.38 ppm): 7 chemical-shift based assignments, quality = 0.971, support = 1.28, residual support = 1.19: O HA CYS 50 - HN GLY 51 14.286% * 95.4777% (0.98 10.0 1.31 1.25) = 95.478% kept HA TRP 49 - HN GLY 51 14.286% * 4.0754% (0.87 1.0 0.63 0.02) = 4.075% kept HA1 GLY 109 - HN GLY 51 14.286% * 0.1434% (0.97 1.0 0.02 0.02) = 0.143% HA CYS 21 - HN GLY 51 14.286% * 0.1021% (0.69 1.0 0.02 0.02) = 0.102% HA ALA 47 - HN GLY 51 14.286% * 0.0841% (0.57 1.0 0.02 0.02) = 0.084% HA VAL 108 - HN GLY 51 14.286% * 0.0666% (0.45 1.0 0.02 0.02) = 0.067% HA LYS+ 102 - HN GLY 51 14.286% * 0.0507% (0.34 1.0 0.02 0.02) = 0.051% Peak 394 (4.26, 9.57, 121.38 ppm): 10 chemical-shift based assignments, quality = 0.919, support = 2.62, residual support = 9.97: O HA1 GLY 51 - HN GLY 51 10.000% * 99.5416% (0.92 10.0 2.63 10.02) = 99.542% kept HA ALA 57 - HN GLY 51 10.000% * 0.1069% (0.99 1.0 0.02 0.02) = 0.107% HA THR 39 - HN GLY 51 10.000% * 0.0901% (0.84 1.0 0.02 0.02) = 0.090% HA GLU- 79 - HN GLY 51 10.000% * 0.0824% (0.76 1.0 0.02 0.02) = 0.082% HA ILE 103 - HN GLY 51 10.000% * 0.0405% (0.38 1.0 0.02 0.02) = 0.040% HA SER 117 - HN GLY 51 10.000% * 0.0333% (0.31 1.0 0.02 0.02) = 0.033% HA SER 85 - HN GLY 51 10.000% * 0.0300% (0.28 1.0 0.02 0.02) = 0.030% HB THR 77 - HN GLY 51 10.000% * 0.0300% (0.28 1.0 0.02 0.02) = 0.030% HA ASP- 44 - HN GLY 51 10.000% * 0.0240% (0.22 1.0 0.02 0.02) = 0.024% HA MET 11 - HN GLY 51 10.000% * 0.0213% (0.20 1.0 0.02 0.02) = 0.021% Peak 395 (7.87, 8.09, 110.83 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.04, residual support = 14.8: T HN ARG+ 54 - HN CYS 53 25.000% * 56.5292% (0.98 10.00 5.67 25.26) = 56.529% kept T HN ASP- 62 - HN CYS 53 25.000% * 41.5381% (0.73 10.00 1.98 1.31) = 41.538% kept HN LYS+ 38 - HN CYS 53 25.000% * 1.3739% (0.84 1.00 0.57 0.02) = 1.374% kept HN LEU 31 - HN CYS 53 25.000% * 0.5587% (0.65 1.00 0.30 0.02) = 0.559% Peak 396 (8.10, 7.87, 121.30 ppm): 8 chemical-shift based assignments, quality = 0.731, support = 4.97, residual support = 20.9: T HN CYS 53 - HN ARG+ 54 12.500% * 82.0552% (0.85 10.00 5.67 25.26) = 82.055% kept T HN CYS 53 - HN ASP- 62 12.500% * 15.2289% (0.16 10.00 1.98 1.31) = 15.229% kept HN LEU 80 - HN ARG+ 54 12.500% * 1.6167% (0.65 1.00 0.51 0.02) = 1.617% kept HN ALA 34 - HN ARG+ 54 12.500% * 0.9398% (0.54 1.00 0.36 0.02) = 0.940% HN LEU 80 - HN ASP- 62 12.500% * 0.1126% (0.12 1.00 0.19 0.02) = 0.113% HN THR 26 - HN ARG+ 54 12.500% * 0.0312% (0.32 1.00 0.02 0.02) = 0.031% HN ALA 34 - HN ASP- 62 12.500% * 0.0097% (0.10 1.00 0.02 0.02) = 0.010% HN THR 26 - HN ASP- 62 12.500% * 0.0058% (0.06 1.00 0.02 0.02) = 0.006% Peak 397 (7.67, 7.87, 121.30 ppm): 6 chemical-shift based assignments, quality = 0.334, support = 0.185, residual support = 0.342: HN TRP 87 - HN ASP- 62 16.667% * 45.5937% (0.13 0.36 0.73) = 45.594% kept HD21 ASN 69 - HN ARG+ 54 16.667% * 14.3444% (0.72 0.02 0.02) = 14.344% kept HD21 ASN 69 - HN ASP- 62 16.667% * 13.8173% (0.14 0.10 0.02) = 13.817% kept HN TRP 87 - HN ARG+ 54 16.667% * 13.6297% (0.69 0.02 0.02) = 13.630% kept HN GLN 17 - HN ARG+ 54 16.667% * 10.6266% (0.54 0.02 0.02) = 10.627% kept HN GLN 17 - HN ASP- 62 16.667% * 1.9884% (0.10 0.02 0.02) = 1.988% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 400 (7.83, 7.59, 115.08 ppm): 8 chemical-shift based assignments, quality = 0.824, support = 3.35, residual support = 12.6: HN PHE 55 - HN ILE 56 12.500% * 81.4539% (0.95 3.73 15.16) = 81.454% kept HN ASP- 62 - HN ILE 56 12.500% * 13.9738% (0.31 1.96 1.03) = 13.974% kept HN LEU 31 - HN ILE 56 12.500% * 2.4647% (0.38 0.28 0.10) = 2.465% kept HN ALA 88 - HZ2 TRP 87 12.500% * 1.6741% (0.04 1.92 4.10) = 1.674% kept HN ALA 88 - HN ILE 56 12.500% * 0.4008% (0.87 0.02 0.02) = 0.401% HN PHE 55 - HZ2 TRP 87 12.500% * 0.0190% (0.04 0.02 0.02) = 0.019% HN LEU 31 - HZ2 TRP 87 12.500% * 0.0075% (0.02 0.02 2.01) = 0.008% HN ASP- 62 - HZ2 TRP 87 12.500% * 0.0062% (0.01 0.02 0.73) = 0.006% Peak 401 (7.40, 7.59, 115.08 ppm): 8 chemical-shift based assignments, quality = 0.86, support = 3.38, residual support = 15.5: HN ALA 57 - HN ILE 56 12.500% * 81.1575% (0.87 4.06 19.00) = 81.158% kept HE21 GLN 90 - HN ILE 56 12.500% * 12.1626% (0.90 0.59 0.79) = 12.163% kept HE21 GLN 116 - HN ILE 56 12.500% * 5.0517% (0.80 0.27 0.22) = 5.052% kept HN ALA 120 - HN ILE 56 12.500% * 1.5686% (0.41 0.17 0.02) = 1.569% kept HE21 GLN 90 - HZ2 TRP 87 12.500% * 0.0180% (0.04 0.02 0.02) = 0.018% HN ALA 57 - HZ2 TRP 87 12.500% * 0.0174% (0.04 0.02 0.02) = 0.017% HE21 GLN 116 - HZ2 TRP 87 12.500% * 0.0160% (0.03 0.02 0.02) = 0.016% HN ALA 120 - HZ2 TRP 87 12.500% * 0.0082% (0.02 0.02 0.02) = 0.008% Peak 402 (4.41, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 0.211, support = 4.26, residual support = 81.3: O HA ILE 56 - HN ILE 56 5.000% * 88.8689% (0.15 10.0 4.77 91.46) = 88.869% kept HA PRO 58 - HN ILE 56 5.000% * 7.8349% (0.95 1.0 0.29 0.10) = 7.835% kept HA GLU- 15 - HN ILE 56 5.000% * 0.5558% (0.97 1.0 0.02 0.02) = 0.556% HA SER 13 - HN ILE 56 5.000% * 0.5558% (0.97 1.0 0.02 0.02) = 0.556% HA LEU 40 - HN ILE 56 5.000% * 0.4811% (0.84 1.0 0.02 0.02) = 0.481% HA THR 46 - HN ILE 56 5.000% * 0.4612% (0.80 1.0 0.02 0.02) = 0.461% HA SER 37 - HN ILE 56 5.000% * 0.4182% (0.73 1.0 0.02 0.02) = 0.418% HA GLN 17 - HN ILE 56 5.000% * 0.4182% (0.73 1.0 0.02 0.02) = 0.418% HA LEU 123 - HN ILE 56 5.000% * 0.1282% (0.22 1.0 0.02 0.02) = 0.128% HA VAL 42 - HN ILE 56 5.000% * 0.1140% (0.20 1.0 0.02 0.02) = 0.114% HA SER 13 - HZ2 TRP 87 5.000% * 0.0241% (0.04 1.0 0.02 0.02) = 0.024% HA GLU- 15 - HZ2 TRP 87 5.000% * 0.0241% (0.04 1.0 0.02 0.02) = 0.024% HA PRO 58 - HZ2 TRP 87 5.000% * 0.0236% (0.04 1.0 0.02 0.02) = 0.024% HA LEU 40 - HZ2 TRP 87 5.000% * 0.0209% (0.04 1.0 0.02 0.02) = 0.021% HA THR 46 - HZ2 TRP 87 5.000% * 0.0200% (0.03 1.0 0.02 0.02) = 0.020% HA SER 37 - HZ2 TRP 87 5.000% * 0.0182% (0.03 1.0 0.02 0.10) = 0.018% HA GLN 17 - HZ2 TRP 87 5.000% * 0.0182% (0.03 1.0 0.02 0.02) = 0.018% HA LEU 123 - HZ2 TRP 87 5.000% * 0.0056% (0.01 1.0 0.02 0.02) = 0.006% HA VAL 42 - HZ2 TRP 87 5.000% * 0.0049% (0.01 1.0 0.02 0.02) = 0.005% HA ILE 56 - HZ2 TRP 87 5.000% * 0.0039% (0.01 1.0 0.02 1.49) = 0.004% Peak 403 (7.59, 7.41, 127.14 ppm): 7 chemical-shift based assignments, quality = 0.93, support = 3.58, residual support = 16.5: HN ILE 56 - HN ALA 57 14.286% * 87.0683% (0.98 4.06 19.00) = 87.068% kept HN LYS+ 111 - HN ALA 57 14.286% * 7.1064% (0.90 0.36 0.02) = 7.106% kept HD21 ASN 28 - HN ALA 57 14.286% * 3.5041% (0.31 0.52 0.02) = 3.504% kept HZ2 TRP 87 - HN ALA 57 14.286% * 1.3111% (0.18 0.34 0.02) = 1.311% kept HN LEU 63 - HN ALA 57 14.286% * 0.4042% (0.92 0.02 0.02) = 0.404% HN ALA 84 - HN ALA 57 14.286% * 0.3927% (0.90 0.02 0.02) = 0.393% HE21 GLN 32 - HN ALA 57 14.286% * 0.2132% (0.49 0.02 0.02) = 0.213% Peak 404 (8.20, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.54, support = 2.62, residual support = 8.25: T HN PHE 60 - HN PHE 59 25.000% * 54.1981% (0.47 10.00 4.19 12.76) = 54.198% kept T HN GLU- 15 - HN PHE 59 25.000% * 32.8456% (0.76 10.00 0.75 0.88) = 32.846% kept T HN THR 118 - HN PHE 59 25.000% * 12.9407% (0.29 10.00 0.77 8.11) = 12.941% kept HN GLN 116 - HN PHE 59 25.000% * 0.0156% (0.14 1.00 0.02 0.25) = 0.016% Peak 405 (4.37, 7.25, 119.50 ppm): 7 chemical-shift based assignments, quality = 0.335, support = 3.66, residual support = 41.8: O HA PHE 59 - HN PHE 59 14.286% * 79.0117% (0.24 10.0 4.41 51.22) = 79.012% kept HA ILE 56 - HN PHE 59 14.286% * 11.6912% (0.69 1.0 1.02 9.47) = 11.691% kept HA LYS+ 99 - HN PHE 59 14.286% * 8.5756% (0.76 1.0 0.68 2.08) = 8.576% kept HA ASN 35 - HN PHE 59 14.286% * 0.2363% (0.71 1.0 0.02 0.02) = 0.236% HA ASP- 113 - HN PHE 59 14.286% * 0.2296% (0.69 1.0 0.02 0.02) = 0.230% HA LEU 123 - HN PHE 59 14.286% * 0.2050% (0.62 1.0 0.02 0.02) = 0.205% HA LEU 40 - HN PHE 59 14.286% * 0.0507% (0.15 1.0 0.02 0.46) = 0.051% Peak 406 (4.27, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.763, support = 3.76, residual support = 18.1: O HA ALA 57 - HN ALA 57 11.111% * 97.6767% (0.76 10.0 3.85 18.52) = 97.677% kept HA THR 39 - HN ALA 57 11.111% * 1.6941% (1.00 1.0 0.27 0.02) = 1.694% kept HA GLU- 79 - HN ALA 57 11.111% * 0.1267% (0.99 1.0 0.02 0.02) = 0.127% HA1 GLY 51 - HN ALA 57 11.111% * 0.1253% (0.98 1.0 0.02 0.02) = 0.125% HA ILE 103 - HN ALA 57 11.111% * 0.0928% (0.73 1.0 0.02 0.02) = 0.093% HA SER 85 - HN ALA 57 11.111% * 0.0775% (0.61 1.0 0.02 0.02) = 0.078% HB THR 77 - HN ALA 57 11.111% * 0.0775% (0.61 1.0 0.02 0.02) = 0.078% HA ASP- 44 - HN ALA 57 11.111% * 0.0672% (0.53 1.0 0.02 0.02) = 0.067% HA MET 11 - HN ALA 57 11.111% * 0.0622% (0.49 1.0 0.02 0.02) = 0.062% Peak 407 (4.38, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.933, support = 4.21, residual support = 18.9: O HA ILE 56 - HN ALA 57 11.111% * 91.2372% (0.99 10.0 4.13 19.00) = 91.237% kept HA PRO 58 - HN ALA 57 11.111% * 8.3444% (0.34 1.0 5.31 18.44) = 8.344% kept HA LEU 123 - HN ALA 57 11.111% * 0.0918% (1.00 1.0 0.02 0.02) = 0.092% HA ASN 35 - HN ALA 57 11.111% * 0.0902% (0.98 1.0 0.02 0.02) = 0.090% HA LYS+ 99 - HN ALA 57 11.111% * 0.0826% (0.90 1.0 0.02 0.02) = 0.083% HA ASP- 113 - HN ALA 57 11.111% * 0.0521% (0.57 1.0 0.02 0.02) = 0.052% HA LEU 40 - HN ALA 57 11.111% * 0.0448% (0.49 1.0 0.02 0.02) = 0.045% HA GLU- 15 - HN ALA 57 11.111% * 0.0284% (0.31 1.0 0.02 0.02) = 0.028% HA SER 13 - HN ALA 57 11.111% * 0.0284% (0.31 1.0 0.02 0.02) = 0.028% Peak 408 (8.20, 7.72, 117.18 ppm): 4 chemical-shift based assignments, quality = 0.812, support = 3.08, residual support = 13.9: T HN GLU- 15 - HN ALA 61 25.000% * 55.4826% (0.98 10.00 1.55 1.17) = 55.483% kept T HN PHE 60 - HN ALA 61 25.000% * 44.2309% (0.61 10.00 5.02 29.94) = 44.231% kept T HN THR 118 - HN ALA 61 25.000% * 0.2737% (0.38 10.00 0.02 0.02) = 0.274% HN GLN 116 - HN ALA 61 25.000% * 0.0128% (0.18 1.00 0.02 0.02) = 0.013% Peak 409 (7.27, 7.72, 117.18 ppm): 5 chemical-shift based assignments, quality = 0.6, support = 3.41, residual support = 15.3: QD PHE 60 - HN ALA 61 20.000% * 49.7085% (0.57 4.63 29.94) = 49.709% kept QE PHE 59 - HN ALA 61 20.000% * 29.1484% (0.80 1.92 0.89) = 29.148% kept HN PHE 59 - HN ALA 61 20.000% * 20.6766% (0.41 2.65 0.89) = 20.677% kept HN LYS+ 66 - HN ALA 61 20.000% * 0.3718% (0.98 0.02 0.02) = 0.372% HN LYS+ 81 - HN ALA 61 20.000% * 0.0946% (0.25 0.02 0.02) = 0.095% Peak 410 (4.40, 7.72, 117.18 ppm): 11 chemical-shift based assignments, quality = 0.882, support = 0.736, residual support = 0.679: HA GLU- 15 - HN ALA 61 9.091% * 56.0500% (0.95 1.07 1.17) = 56.050% kept HA PRO 58 - HN ALA 61 9.091% * 23.3711% (0.97 0.44 0.02) = 23.371% kept HA LEU 40 - HN ALA 61 9.091% * 7.0474% (1.00 0.13 0.02) = 7.047% kept HA GLN 17 - HN ALA 61 9.091% * 5.9715% (0.38 0.29 0.02) = 5.971% kept HA LEU 123 - HN ALA 61 9.091% * 2.5128% (0.53 0.09 0.02) = 2.513% kept HA ILE 56 - HN ALA 61 9.091% * 2.4059% (0.41 0.11 0.65) = 2.406% kept HA SER 13 - HN ALA 61 9.091% * 1.0436% (0.95 0.02 0.02) = 1.044% kept HA THR 46 - HN ALA 61 9.091% * 0.4946% (0.45 0.02 0.02) = 0.495% HA ASN 35 - HN ALA 61 9.091% * 0.4140% (0.38 0.02 0.02) = 0.414% HA SER 37 - HN ALA 61 9.091% * 0.4140% (0.38 0.02 0.02) = 0.414% HA LYS+ 99 - HN ALA 61 9.091% * 0.2751% (0.25 0.02 0.02) = 0.275% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 411 (4.28, 7.72, 117.18 ppm): 12 chemical-shift based assignments, quality = 0.744, support = 0.485, residual support = 0.0303: HA SER 85 - HN ALA 61 8.333% * 16.6694% (0.92 0.47 0.02) = 16.669% kept HA ASP- 44 - HN ALA 61 8.333% * 16.4934% (0.87 0.49 0.02) = 16.493% kept HA THR 39 - HN ALA 61 8.333% * 13.9420% (0.84 0.43 0.02) = 13.942% kept HA ILE 103 - HN ALA 61 8.333% * 10.9255% (0.98 0.29 0.02) = 10.925% kept HB THR 77 - HN ALA 61 8.333% * 10.4447% (0.92 0.29 0.02) = 10.445% kept HA MET 11 - HN ALA 61 8.333% * 9.3101% (0.84 0.29 0.02) = 9.310% kept HA ASP- 86 - HN ALA 61 8.333% * 8.6615% (0.20 1.13 0.14) = 8.661% kept HA GLU- 14 - HN ALA 61 8.333% * 6.0677% (0.15 1.02 0.02) = 6.068% kept HA ALA 57 - HN ALA 61 8.333% * 4.7971% (0.41 0.30 0.02) = 4.797% kept HA ALA 12 - HN ALA 61 8.333% * 1.4341% (0.22 0.17 0.02) = 1.434% kept HA GLU- 79 - HN ALA 61 8.333% * 0.6933% (0.90 0.02 0.02) = 0.693% HA1 GLY 51 - HN ALA 61 8.333% * 0.5614% (0.73 0.02 0.02) = 0.561% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 412 (7.86, 7.59, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.978, support = 5.56, residual support = 31.7: T HN ASP- 62 - HN LEU 63 20.000% * 98.4958% (0.98 10.00 5.64 32.18) = 98.496% kept HN LEU 31 - HN LEU 63 20.000% * 1.3248% (0.95 1.00 0.28 0.02) = 1.325% kept HN ARG+ 54 - HN LEU 63 20.000% * 0.0928% (0.92 1.00 0.02 0.02) = 0.093% HN LYS+ 38 - HN LEU 63 20.000% * 0.0489% (0.49 1.00 0.02 0.02) = 0.049% HN PHE 55 - HN LEU 63 20.000% * 0.0377% (0.38 1.00 0.02 0.02) = 0.038% Peak 413 (6.47, 7.59, 120.97 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 6.19, residual support = 44.3: T HN ALA 64 - HN LEU 63 100.000% *100.0000% (0.97 10.00 6.19 44.34) = 100.000% kept Peak 414 (6.91, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.39, residual support = 25.2: T HN LYS+ 65 - HN ALA 64 100.000% *100.0000% (0.97 10.00 4.39 25.24) = 100.000% kept Peak 415 (7.59, 6.46, 118.53 ppm): 7 chemical-shift based assignments, quality = 0.927, support = 5.45, residual support = 38.5: HN LEU 63 - HN ALA 64 14.286% * 86.9047% (0.99 6.19 44.34) = 86.905% kept HD21 ASN 28 - HN ALA 64 14.286% * 6.0374% (0.61 0.70 0.02) = 6.037% kept HZ2 TRP 87 - HN ALA 64 14.286% * 3.3891% (0.41 0.58 0.02) = 3.389% kept HN ALA 84 - HN ALA 64 14.286% * 2.5640% (0.61 0.30 0.02) = 2.564% kept HN LYS+ 111 - HN ALA 64 14.286% * 0.7741% (0.61 0.09 0.02) = 0.774% HN ILE 56 - HN ALA 64 14.286% * 0.2678% (0.95 0.02 0.02) = 0.268% HE21 GLN 32 - HN ALA 64 14.286% * 0.0630% (0.22 0.02 0.02) = 0.063% Peak 416 (6.47, 6.90, 114.80 ppm): 1 chemical-shift based assignment, quality = 0.667, support = 4.39, residual support = 25.2: T HN ALA 64 - HN LYS+ 65 100.000% *100.0000% (0.67 10.00 4.39 25.24) = 100.000% kept Peak 417 (7.27, 6.90, 114.80 ppm): 5 chemical-shift based assignments, quality = 0.612, support = 4.46, residual support = 24.2: HN LYS+ 66 - HN LYS+ 65 20.000% * 73.6236% (0.68 5.60 32.74) = 73.624% kept QD PHE 60 - HN LYS+ 65 20.000% * 13.1946% (0.39 1.74 0.50) = 13.195% kept QE PHE 59 - HN LYS+ 65 20.000% * 9.8506% (0.55 0.92 0.12) = 9.851% kept HN LYS+ 81 - HN LYS+ 65 20.000% * 2.3117% (0.17 0.69 0.02) = 2.312% kept HN PHE 59 - HN LYS+ 65 20.000% * 1.0195% (0.28 0.18 0.12) = 1.020% kept Peak 418 (4.22, 6.90, 114.80 ppm): 4 chemical-shift based assignments, quality = 0.664, support = 0.857, residual support = 1.76: HA ASP- 62 - HN LYS+ 65 25.000% * 68.3598% (0.67 1.05 2.43) = 68.360% kept HB THR 26 - HN LYS+ 65 25.000% * 30.4258% (0.68 0.46 0.33) = 30.426% kept HA SER 117 - HN LYS+ 65 25.000% * 0.9785% (0.50 0.02 0.02) = 0.978% HA SER 82 - HN LYS+ 65 25.000% * 0.2360% (0.12 0.02 0.02) = 0.236% Peak 419 (6.91, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 5.6, residual support = 32.7: T HN LYS+ 65 - HN LYS+ 66 100.000% *100.0000% (0.97 10.00 5.60 32.74) = 100.000% kept Peak 420 (4.08, 7.27, 117.25 ppm): 3 chemical-shift based assignments, quality = 0.962, support = 5.19, residual support = 93.0: O HA LYS+ 66 - HN LYS+ 66 33.333% * 99.6653% (0.97 10.0 5.20 93.36) = 99.665% kept HA GLU- 36 - HN LYS+ 66 33.333% * 0.3089% (0.34 1.0 0.18 0.02) = 0.309% HA LYS+ 81 - HN LYS+ 66 33.333% * 0.0258% (0.25 1.0 0.02 0.37) = 0.026% Peak 421 (6.95, 7.34, 119.88 ppm): 2 chemical-shift based assignments, quality = 0.108, support = 2.36, residual support = 37.6: HD22 ASN 28 - HE3 TRP 27 50.000% * 94.0428% (0.08 2.51 39.99) = 94.043% kept HD22 ASN 28 - HN LEU 67 50.000% * 5.9572% (0.61 0.02 0.02) = 5.957% kept Peak 422 (4.99, 7.34, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.988, support = 5.38, residual support = 50.1: O HA LEU 67 - HN LEU 67 25.000% * 99.0107% (1.00 10.0 5.43 50.64) = 99.011% kept HA ASP- 76 - HN LEU 67 25.000% * 0.9741% (0.22 1.0 0.88 1.10) = 0.974% HA LEU 67 - HE3 TRP 27 25.000% * 0.0124% (0.13 1.0 0.02 0.02) = 0.012% HA ASP- 76 - HE3 TRP 27 25.000% * 0.0028% (0.03 1.0 0.02 0.02) = 0.003% Peak 423 (4.08, 7.34, 119.88 ppm): 6 chemical-shift based assignments, quality = 0.963, support = 4.72, residual support = 16.0: O HA LYS+ 66 - HN LEU 67 16.667% * 99.7928% (0.97 10.0 4.73 16.05) = 99.793% kept HA GLU- 36 - HN LEU 67 16.667% * 0.1612% (0.34 1.0 0.09 0.02) = 0.161% HA LYS+ 81 - HN LEU 67 16.667% * 0.0258% (0.25 1.0 0.02 0.64) = 0.026% HA LYS+ 66 - HE3 TRP 27 16.667% * 0.0125% (0.12 1.0 0.02 0.02) = 0.013% HA GLU- 36 - HE3 TRP 27 16.667% * 0.0044% (0.04 1.0 0.02 0.02) = 0.004% HA LYS+ 81 - HE3 TRP 27 16.667% * 0.0032% (0.03 1.0 0.02 0.02) = 0.003% Peak 424 (7.97, 8.82, 114.58 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 4.03, residual support = 17.6: T HN VAL 70 - HN ASN 69 50.000% * 99.9644% (0.87 10.00 4.03 17.64) = 99.964% kept HN LYS+ 33 - HN ASN 69 50.000% * 0.0356% (0.31 1.00 0.02 0.02) = 0.036% Peak 425 (4.69, 8.82, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.763, support = 5.12, residual support = 56.3: O HA ASN 69 - HN ASN 69 33.333% * 99.8231% (0.76 10.0 5.13 56.41) = 99.823% kept HA HIS 22 - HN ASN 69 33.333% * 0.1133% (0.87 1.0 0.02 0.02) = 0.113% HA VAL 43 - HN ASN 69 33.333% * 0.0636% (0.49 1.0 0.02 0.02) = 0.064% Peak 426 (6.65, 7.68, 113.30 ppm): 3 chemical-shift based assignments, quality = 0.518, support = 2.63, residual support = 56.4: O T HD22 ASN 69 - HD21 ASN 69 33.333% * 99.9103% (0.52 10.0 10.00 2.63 56.41) = 99.910% kept HE22 GLN 30 - HD21 ASN 69 33.333% * 0.0656% (0.34 1.0 1.00 0.02 0.02) = 0.066% HN TRP 49 - HD21 ASN 69 33.333% * 0.0241% (0.12 1.0 1.00 0.02 0.02) = 0.024% Peak 427 (7.69, 6.66, 113.30 ppm): 4 chemical-shift based assignments, quality = 0.514, support = 2.61, residual support = 56.0: O HD21 ASN 69 - HD22 ASN 69 25.000% * 99.2522% (0.52 10.0 2.63 56.41) = 99.252% kept HN GLN 17 - HD22 ASN 69 25.000% * 0.6129% (0.56 1.0 0.11 0.02) = 0.613% HN TRP 87 - HD22 ASN 69 25.000% * 0.1017% (0.53 1.0 0.02 0.02) = 0.102% HE3 TRP 87 - HD22 ASN 69 25.000% * 0.0332% (0.17 1.0 0.02 0.02) = 0.033% Peak 428 (6.97, 7.98, 124.64 ppm): 2 chemical-shift based assignments, quality = 0.496, support = 2.38, residual support = 33.9: QE PHE 72 - HN VAL 70 50.000% * 90.9510% (0.45 2.60 37.29) = 90.951% kept HD22 ASN 28 - HN VAL 70 50.000% * 9.0490% (0.98 0.12 0.34) = 9.049% kept Peak 429 (8.81, 7.98, 124.64 ppm): 4 chemical-shift based assignments, quality = 0.773, support = 3.87, residual support = 16.8: T HN ASN 69 - HN VAL 70 25.000% * 94.9841% (0.76 10.00 4.03 17.64) = 94.984% kept HN ASN 28 - HN VAL 70 25.000% * 4.9695% (0.95 1.00 0.85 0.34) = 4.970% kept HN ASP- 44 - HN VAL 70 25.000% * 0.0246% (0.20 1.00 0.02 0.02) = 0.025% HN GLU- 25 - HN VAL 70 25.000% * 0.0218% (0.18 1.00 0.02 0.02) = 0.022% Peak 430 (4.69, 7.99, 124.64 ppm): 3 chemical-shift based assignments, quality = 0.872, support = 3.58, residual support = 17.6: O HA ASN 69 - HN VAL 70 33.333% * 99.8197% (0.87 10.0 3.59 17.64) = 99.820% kept HA HIS 22 - HN VAL 70 33.333% * 0.1060% (0.93 1.0 0.02 0.02) = 0.106% HA VAL 43 - HN VAL 70 33.333% * 0.0743% (0.65 1.0 0.02 0.02) = 0.074% Peak 431 (4.03, 7.98, 124.64 ppm): 8 chemical-shift based assignments, quality = 0.716, support = 4.34, residual support = 70.4: O HA VAL 70 - HN VAL 70 12.500% * 99.5350% (0.72 10.0 4.36 70.77) = 99.535% kept HB2 SER 37 - HN VAL 70 12.500% * 0.1265% (0.91 1.0 0.02 0.02) = 0.127% HA GLN 116 - HN VAL 70 12.500% * 0.0995% (0.72 1.0 0.02 0.02) = 0.100% HA1 GLY 16 - HN VAL 70 12.500% * 0.0831% (0.60 1.0 0.02 0.02) = 0.083% HA LYS+ 33 - HN VAL 70 12.500% * 0.0564% (0.41 1.0 0.02 0.02) = 0.056% HA GLU- 29 - HN VAL 70 12.500% * 0.0381% (0.28 1.0 0.02 0.02) = 0.038% HA VAL 18 - HN VAL 70 12.500% * 0.0342% (0.25 1.0 0.02 0.26) = 0.034% HB2 SER 82 - HN VAL 70 12.500% * 0.0271% (0.20 1.0 0.02 0.02) = 0.027% Peak 432 (4.65, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 6.34, residual support = 129.7: O HA LEU 71 - HN LEU 71 33.333% * 99.4949% (1.00 10.0 6.37 130.39) = 99.495% kept HA ALA 20 - HN LEU 71 33.333% * 0.4830% (0.38 1.0 0.26 0.02) = 0.483% HA VAL 43 - HN LEU 71 33.333% * 0.0222% (0.22 1.0 0.02 0.02) = 0.022% Peak 433 (4.01, 8.15, 128.27 ppm): 9 chemical-shift based assignments, quality = 0.986, support = 5.14, residual support = 33.3: O HA VAL 70 - HN LEU 71 11.111% * 94.9523% (1.00 10.0 5.38 35.06) = 94.952% kept HA VAL 18 - HN LEU 71 11.111% * 3.5099% (0.69 1.0 1.08 0.10) = 3.510% kept HA GLN 116 - HN LEU 71 11.111% * 1.2403% (1.00 1.0 0.26 0.02) = 1.240% kept HA LYS+ 33 - HN LEU 71 11.111% * 0.0824% (0.87 1.0 0.02 0.02) = 0.082% HA GLU- 29 - HN LEU 71 11.111% * 0.0689% (0.73 1.0 0.02 0.02) = 0.069% HB2 SER 82 - HN LEU 71 11.111% * 0.0576% (0.61 1.0 0.02 0.02) = 0.058% HB2 SER 37 - HN LEU 71 11.111% * 0.0462% (0.49 1.0 0.02 0.02) = 0.046% HA SER 48 - HN LEU 71 11.111% * 0.0237% (0.25 1.0 0.02 0.02) = 0.024% HA1 GLY 16 - HN LEU 71 11.111% * 0.0188% (0.20 1.0 0.02 0.02) = 0.019% Peak 434 (4.88, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.922, support = 1.34, residual support = 1.03: HA VAL 41 - HN LEU 71 33.333% * 68.1962% (1.00 1.68 1.35) = 68.196% kept HA HIS 122 - HN LEU 71 33.333% * 22.9874% (0.84 0.68 0.45) = 22.987% kept HA PHE 45 - HN LEU 71 33.333% * 8.8164% (0.57 0.38 0.02) = 8.816% kept Peak 435 (8.93, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.784, support = 2.4, residual support = 1.98: HN ILE 19 - HN LEU 71 33.333% * 47.4853% (0.98 2.45 1.98) = 47.485% kept HN LEU 73 - HN LEU 71 33.333% * 33.4365% (0.61 2.78 2.82) = 33.437% kept HN VAL 42 - HN LEU 71 33.333% * 19.0782% (0.61 1.59 0.51) = 19.078% kept Peak 436 (6.67, 9.36, 127.59 ppm): 3 chemical-shift based assignments, quality = 0.453, support = 5.04, residual support = 77.8: QD PHE 72 - HN PHE 72 33.333% * 96.9115% (0.45 5.20 80.26) = 96.912% kept HD22 ASN 69 - HN PHE 72 33.333% * 2.5505% (0.73 0.08 0.02) = 2.550% kept QE PHE 45 - HN PHE 72 33.333% * 0.5380% (0.65 0.02 0.02) = 0.538% Peak 437 (5.26, 9.36, 127.59 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.94, residual support = 80.3: O HA PHE 72 - HN PHE 72 100.000% *100.0000% (0.53 10.0 4.94 80.26) = 100.000% kept Peak 438 (4.65, 9.36, 127.59 ppm): 3 chemical-shift based assignments, quality = 0.996, support = 5.28, residual support = 16.4: O HA LEU 71 - HN PHE 72 33.333% * 99.6106% (1.00 10.0 5.30 16.44) = 99.611% kept HA VAL 43 - HN PHE 72 33.333% * 0.3520% (0.22 1.0 0.32 0.02) = 0.352% HA ALA 20 - HN PHE 72 33.333% * 0.0374% (0.38 1.0 0.02 0.02) = 0.037% Peak 439 (4.83, 9.36, 127.59 ppm): 5 chemical-shift based assignments, quality = 0.748, support = 0.569, residual support = 0.528: HA ASP- 78 - HN PHE 72 20.000% * 49.0648% (0.97 0.65 0.57) = 49.065% kept HA THR 23 - HN PHE 72 20.000% * 28.7837% (0.73 0.51 0.28) = 28.784% kept HA LEU 80 - HN PHE 72 20.000% * 14.0202% (0.34 0.53 1.06) = 14.020% kept HB THR 23 - HN PHE 72 20.000% * 6.9421% (0.22 0.40 0.28) = 6.942% kept HA PHE 45 - HN PHE 72 20.000% * 1.1893% (0.18 0.09 0.02) = 1.189% kept Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 440 (7.61, 8.95, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.622, support = 0.805, residual support = 3.0: HN LEU 63 - HN LEU 73 20.000% * 38.1225% (0.41 1.38 7.19) = 38.123% kept HZ2 TRP 87 - HN LEU 73 20.000% * 29.0967% (0.99 0.44 0.10) = 29.097% kept QE PHE 60 - HN LEU 73 20.000% * 20.5741% (0.49 0.63 0.92) = 20.574% kept HN ILE 56 - HN LEU 73 20.000% * 6.4177% (0.31 0.31 0.34) = 6.418% kept HD21 ASN 28 - HN LEU 73 20.000% * 5.7890% (0.98 0.09 0.23) = 5.789% kept Peak 441 (5.57, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 5.84, residual support = 120.5: O HA LEU 73 - HN LEU 73 100.000% *100.0000% (0.95 10.0 5.84 120.55) = 100.000% kept Peak 442 (5.26, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.93, residual support = 28.7: O HA PHE 72 - HN LEU 73 100.000% *100.0000% (0.53 10.0 4.93 28.73) = 100.000% kept Peak 443 (4.66, 8.95, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.631, support = 2.57, residual support = 2.55: HA LEU 71 - HN LEU 73 20.000% * 46.8441% (0.84 2.39 2.82) = 46.844% kept HA VAL 43 - HN LEU 73 20.000% * 40.5002% (0.53 3.29 3.03) = 40.500% kept HA ASN 69 - HN LEU 73 20.000% * 5.4601% (0.28 0.84 0.02) = 5.460% kept HA ALA 20 - HN LEU 73 20.000% * 3.7176% (0.14 1.17 0.02) = 3.718% kept HA HIS 22 - HN LEU 73 20.000% * 3.4780% (0.20 0.75 0.02) = 3.478% kept Peak 444 (7.90, 8.48, 121.30 ppm): 5 chemical-shift based assignments, quality = 0.204, support = 1.64, residual support = 2.31: T HN CYS 21 - HN LYS+ 74 20.000% * 70.1114% (0.12 10.00 2.23 3.29) = 70.111% kept T HN ILE 119 - HN LYS+ 74 20.000% * 29.1002% (0.40 10.00 0.26 0.02) = 29.100% kept HN SER 37 - HN LYS+ 74 20.000% * 0.3787% (0.67 1.00 0.02 0.02) = 0.379% HN ILE 89 - HN LYS+ 74 20.000% * 0.3206% (0.57 1.00 0.02 0.02) = 0.321% HN LYS+ 38 - HN LYS+ 74 20.000% * 0.0891% (0.16 1.00 0.02 0.02) = 0.089% Peak 445 (8.94, 8.48, 121.30 ppm): 4 chemical-shift based assignments, quality = 0.565, support = 3.56, residual support = 9.9: T HN ILE 19 - HN LYS+ 74 25.000% * 75.2360% (0.54 10.00 3.06 5.61) = 75.236% kept HN LEU 73 - HN LYS+ 74 25.000% * 23.5741% (0.64 1.00 5.34 24.09) = 23.574% kept HN VAL 42 - HN LYS+ 74 25.000% * 1.1704% (0.64 1.00 0.27 0.02) = 1.170% kept HN LYS+ 106 - HN LYS+ 74 25.000% * 0.0195% (0.14 1.00 0.02 0.02) = 0.019% Peak 446 (5.56, 8.48, 121.30 ppm): 1 chemical-shift based assignment, quality = 0.684, support = 5.27, residual support = 24.1: O HA LEU 73 - HN LYS+ 74 100.000% *100.0000% (0.68 10.0 5.27 24.09) = 100.000% kept Peak 447 (4.90, 8.48, 121.30 ppm): 4 chemical-shift based assignments, quality = 0.216, support = 5.18, residual support = 149.3: O HA LYS+ 74 - HN LYS+ 74 25.000% * 92.1479% (0.20 10.0 5.58 162.06) = 92.148% kept HA HIS 122 - HN LYS+ 74 25.000% * 5.3843% (0.37 1.0 0.62 0.02) = 5.384% kept HA MET 92 - HN LYS+ 74 25.000% * 2.4022% (0.61 1.0 0.17 0.02) = 2.402% kept HA VAL 41 - HN LYS+ 74 25.000% * 0.0656% (0.14 1.0 0.02 0.02) = 0.066% Peak 448 (4.63, 8.48, 121.30 ppm): 2 chemical-shift based assignments, quality = 0.59, support = 2.8, residual support = 3.49: HA ALA 20 - HN LYS+ 74 50.000% * 69.8754% (0.68 2.99 4.08) = 69.875% kept HA LEU 71 - HN LYS+ 74 50.000% * 30.1246% (0.37 2.36 2.12) = 30.125% kept Peak 449 (4.91, 8.53, 128.95 ppm): 3 chemical-shift based assignments, quality = 0.6, support = 5.86, residual support = 21.5: O HA LYS+ 74 - HN VAL 75 33.333% * 98.4824% (0.61 10.0 5.94 21.84) = 98.482% kept HA HIS 122 - HN VAL 75 33.333% * 1.3556% (0.22 1.0 0.75 1.47) = 1.356% kept HA MET 92 - HN VAL 75 33.333% * 0.1620% (1.00 1.0 0.02 0.02) = 0.162% Peak 450 (4.99, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.222, support = 3.61, residual support = 32.3: O HA ASP- 76 - HN ASP- 76 50.000% * 99.5538% (0.22 10.0 3.63 32.43) = 99.554% kept HA LEU 67 - HN ASP- 76 50.000% * 0.4462% (1.00 1.0 0.02 1.10) = 0.446% Peak 451 (4.50, 9.14, 128.89 ppm): 5 chemical-shift based assignments, quality = 0.644, support = 3.84, residual support = 13.0: O HA VAL 107 - HN VAL 108 20.000% * 99.5919% (0.65 10.0 3.85 13.08) = 99.592% kept HA TRP 27 - HN VAL 108 20.000% * 0.1486% (0.97 1.0 0.02 0.02) = 0.149% HA ALA 91 - HN VAL 108 20.000% * 0.1233% (0.80 1.0 0.02 0.02) = 0.123% HA PRO 52 - HN VAL 108 20.000% * 0.1058% (0.69 1.0 0.02 0.02) = 0.106% HA LYS+ 111 - HN VAL 108 20.000% * 0.0305% (0.20 1.0 0.02 0.02) = 0.030% Peak 452 (8.52, 9.27, 119.07 ppm): 3 chemical-shift based assignments, quality = 0.969, support = 4.89, residual support = 21.4: T HN ASP- 78 - HN THR 77 33.333% * 97.0865% (0.98 10.00 5.00 22.06) = 97.087% kept HN VAL 75 - HN THR 77 33.333% * 2.8961% (0.61 1.00 0.96 0.89) = 2.896% kept HN LYS+ 112 - HN THR 77 33.333% * 0.0173% (0.18 1.00 0.02 0.16) = 0.017% Peak 453 (9.28, 8.52, 119.25 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 5.0, residual support = 22.1: T HN THR 77 - HN ASP- 78 100.000% *100.0000% (1.00 10.00 5.00 22.06) = 100.000% kept Peak 454 (8.02, 8.52, 119.25 ppm): 2 chemical-shift based assignments, quality = 0.99, support = 3.47, residual support = 18.5: T HN GLU- 79 - HN ASP- 78 50.000% * 99.9158% (0.99 10.00 3.48 18.53) = 99.916% kept HN THR 94 - HN ASP- 78 50.000% * 0.0842% (0.84 1.00 0.02 0.02) = 0.084% Peak 455 (8.53, 8.02, 121.50 ppm): 2 chemical-shift based assignments, quality = 0.56, support = 3.46, residual support = 18.4: T HN ASP- 78 - HN GLU- 79 50.000% * 99.5103% (0.56 10.00 3.48 18.53) = 99.510% kept HN VAL 75 - HN GLU- 79 50.000% * 0.4897% (0.56 1.00 0.10 0.02) = 0.490% Peak 458 (4.27, 8.02, 121.50 ppm): 9 chemical-shift based assignments, quality = 0.593, support = 3.87, residual support = 46.2: O HA GLU- 79 - HN GLU- 79 11.111% * 96.0557% (0.60 10.0 3.98 48.13) = 96.056% kept HB THR 77 - HN GLU- 79 11.111% * 3.4510% (0.37 1.0 1.17 0.02) = 3.451% kept HA THR 39 - HN GLU- 79 11.111% * 0.0969% (0.61 1.0 0.02 0.02) = 0.097% HA1 GLY 51 - HN GLU- 79 11.111% * 0.0950% (0.60 1.0 0.02 0.02) = 0.095% HA ALA 57 - HN GLU- 79 11.111% * 0.0741% (0.47 1.0 0.02 0.02) = 0.074% HA ILE 103 - HN GLU- 79 11.111% * 0.0704% (0.44 1.0 0.02 0.02) = 0.070% HA SER 85 - HN GLU- 79 11.111% * 0.0588% (0.37 1.0 0.02 0.02) = 0.059% HA ASP- 44 - HN GLU- 79 11.111% * 0.0510% (0.32 1.0 0.02 0.02) = 0.051% HA MET 11 - HN GLU- 79 11.111% * 0.0472% (0.30 1.0 0.02 0.02) = 0.047% Peak 459 (4.86, 8.02, 121.50 ppm): 4 chemical-shift based assignments, quality = 0.0815, support = 3.27, residual support = 18.3: O HA ASP- 78 - HN GLU- 79 25.000% * 98.7485% (0.08 10.0 3.31 18.53) = 98.749% kept HA PHE 45 - HN GLU- 79 25.000% * 0.7232% (0.60 1.0 0.02 0.02) = 0.723% HA VAL 41 - HN GLU- 79 25.000% * 0.3839% (0.32 1.0 0.02 0.02) = 0.384% HA HIS 122 - HN GLU- 79 25.000% * 0.1444% (0.12 1.0 0.02 0.02) = 0.144% Peak 460 (5.00, 9.27, 119.07 ppm): 2 chemical-shift based assignments, quality = 0.525, support = 4.14, residual support = 8.28: O HA ASP- 76 - HN THR 77 50.000% * 99.8354% (0.53 10.0 4.15 8.30) = 99.835% kept HA LEU 67 - HN THR 77 50.000% * 0.1646% (0.87 1.0 0.02 0.02) = 0.165% Peak 461 (4.58, 9.27, 119.07 ppm): 7 chemical-shift based assignments, quality = 0.646, support = 0.757, residual support = 1.15: HA ALA 47 - HN THR 77 14.286% * 70.7359% (0.57 1.04 1.62) = 70.736% kept HA CYS 50 - HN THR 77 14.286% * 10.1940% (0.98 0.09 0.02) = 10.194% kept HA1 GLY 109 - HN THR 77 14.286% * 9.9686% (0.97 0.09 0.02) = 9.969% kept HA VAL 108 - HN THR 77 14.286% * 4.5421% (0.45 0.08 0.02) = 4.542% kept HA TRP 49 - HN THR 77 14.286% * 2.0865% (0.87 0.02 0.02) = 2.087% kept HA CYS 21 - HN THR 77 14.286% * 1.6523% (0.69 0.02 0.02) = 1.652% kept HA LYS+ 102 - HN THR 77 14.286% * 0.8205% (0.34 0.02 0.02) = 0.821% Peak 462 (4.45, 9.27, 119.07 ppm): 7 chemical-shift based assignments, quality = 0.641, support = 0.595, residual support = 1.98: HA VAL 42 - HN THR 77 14.286% * 40.6948% (0.87 0.55 0.81) = 40.695% kept HA GLN 90 - HN THR 77 14.286% * 23.9850% (0.69 0.41 0.02) = 23.985% kept HA THR 46 - HN THR 77 14.286% * 23.1730% (0.25 1.10 7.08) = 23.173% kept HA ALA 110 - HN THR 77 14.286% * 8.1671% (0.57 0.17 0.02) = 8.167% kept HA SER 37 - HN THR 77 14.286% * 1.9913% (0.31 0.08 0.02) = 1.991% kept HA PHE 55 - HN THR 77 14.286% * 1.4669% (0.87 0.02 0.02) = 1.467% kept HA GLN 17 - HN THR 77 14.286% * 0.5220% (0.31 0.02 0.02) = 0.522% Peak 463 (4.29, 9.27, 119.07 ppm): 12 chemical-shift based assignments, quality = 0.748, support = 3.73, residual support = 31.5: O HB THR 77 - HN THR 77 8.333% * 97.0871% (0.76 10.0 3.81 32.41) = 97.087% kept HA GLU- 79 - HN THR 77 8.333% * 2.1260% (0.28 1.0 1.20 0.02) = 2.126% kept HA MET 11 - HN THR 77 8.333% * 0.1102% (0.87 1.0 0.02 0.02) = 0.110% HA ASP- 44 - HN THR 77 8.333% * 0.1061% (0.84 1.0 0.02 0.02) = 0.106% HA ALA 12 - HN THR 77 8.333% * 0.1061% (0.84 1.0 0.02 0.02) = 0.106% HA ASP- 86 - HN THR 77 8.333% * 0.1017% (0.80 1.0 0.02 0.02) = 0.102% HA SER 85 - HN THR 77 8.333% * 0.0971% (0.76 1.0 0.02 0.02) = 0.097% HA GLU- 14 - HN THR 77 8.333% * 0.0922% (0.73 1.0 0.02 0.02) = 0.092% HA ILE 103 - HN THR 77 8.333% * 0.0822% (0.65 1.0 0.02 0.02) = 0.082% HA LEU 104 - HN THR 77 8.333% * 0.0433% (0.34 1.0 0.02 0.02) = 0.043% HA THR 39 - HN THR 77 8.333% * 0.0283% (0.22 1.0 0.02 0.02) = 0.028% HA1 GLY 51 - HN THR 77 8.333% * 0.0196% (0.15 1.0 0.02 0.02) = 0.020% Peak 465 (8.07, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 0.713, support = 3.19, residual support = 11.1: T HN ALA 34 - HN LYS+ 81 20.000% * 52.9871% (0.76 10.00 2.29 1.42) = 52.987% kept T HN LEU 80 - HN LYS+ 81 20.000% * 44.8526% (0.65 10.00 4.38 23.00) = 44.853% kept HN GLN 32 - HN LYS+ 81 20.000% * 2.1007% (0.84 1.00 0.73 0.02) = 2.101% kept HN SER 85 - HN LYS+ 81 20.000% * 0.0311% (0.45 1.00 0.02 0.02) = 0.031% HN CYS 53 - HN LYS+ 81 20.000% * 0.0285% (0.41 1.00 0.02 0.02) = 0.029% Peak 466 (8.64, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 3.83, residual support = 10.3: T HN SER 82 - HN LYS+ 81 20.000% * 98.5107% (1.00 10.00 3.88 10.41) = 98.511% kept HN SER 117 - HN LYS+ 81 20.000% * 1.3786% (0.31 1.00 0.91 0.02) = 1.379% kept HN GLY 16 - HN LYS+ 81 20.000% * 0.0518% (0.53 1.00 0.02 0.02) = 0.052% HN GLN 90 - HN LYS+ 81 20.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.037% HN ILE 103 - HN LYS+ 81 20.000% * 0.0219% (0.22 1.00 0.02 0.02) = 0.022% Peak 467 (4.82, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 0.706, support = 4.48, residual support = 19.9: O HA LEU 80 - HN LYS+ 81 20.000% * 86.3089% (0.69 10.0 5.04 23.00) = 86.309% kept HA ASP- 78 - HN LYS+ 81 20.000% * 7.5875% (0.95 1.0 1.28 0.26) = 7.588% kept HA THR 23 - HN LYS+ 81 20.000% * 2.8941% (0.98 1.0 0.47 0.02) = 2.894% kept HA ASP- 105 - HN LYS+ 81 20.000% * 1.7463% (0.28 1.0 1.00 0.02) = 1.746% kept HB THR 23 - HN LYS+ 81 20.000% * 1.4632% (0.53 1.0 0.44 0.02) = 1.463% kept Peak 468 (4.10, 7.29, 121.74 ppm): 6 chemical-shift based assignments, quality = 0.988, support = 5.0, residual support = 85.3: O HA LYS+ 81 - HN LYS+ 81 16.667% * 99.7055% (0.99 10.0 5.01 85.60) = 99.705% kept HA GLU- 36 - HN LYS+ 81 16.667% * 0.0952% (0.95 1.0 0.02 0.02) = 0.095% HA ALA 124 - HN LYS+ 81 16.667% * 0.0840% (0.84 1.0 0.02 0.02) = 0.084% HA ARG+ 54 - HN LYS+ 81 16.667% * 0.0730% (0.73 1.0 0.02 0.02) = 0.073% HA ASN 28 - HN LYS+ 81 16.667% * 0.0224% (0.22 1.0 0.02 0.02) = 0.022% HA LEU 115 - HN LYS+ 81 16.667% * 0.0199% (0.20 1.0 0.02 0.15) = 0.020% Peak 469 (4.17, 8.64, 114.33 ppm): 6 chemical-shift based assignments, quality = 0.407, support = 3.06, residual support = 22.8: O HA SER 82 - HN SER 82 16.667% * 76.8679% (0.25 10.0 3.81 29.68) = 76.868% kept HA CYS 53 - HN SER 82 16.667% * 11.0083% (0.98 1.0 0.73 0.02) = 11.008% kept HA ILE 19 - HN SER 82 16.667% * 6.8167% (0.97 1.0 0.46 0.02) = 6.817% kept HA GLU- 25 - HN SER 82 16.667% * 5.1498% (0.80 1.0 0.42 0.02) = 5.150% kept HA THR 26 - HN SER 82 16.667% * 0.1157% (0.38 1.0 0.02 0.02) = 0.116% HA GLU- 114 - HN SER 82 16.667% * 0.0417% (0.14 1.0 0.02 0.02) = 0.042% Peak 470 (4.78, 8.64, 114.33 ppm): 2 chemical-shift based assignments, quality = 0.407, support = 0.445, residual support = 0.529: HA ASP- 105 - HN SER 82 50.000% * 97.9246% (0.41 0.45 0.54) = 97.925% kept HB THR 23 - HN SER 82 50.000% * 2.0754% (0.20 0.02 0.02) = 2.075% kept Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 471 (6.59, 8.64, 114.33 ppm): 2 chemical-shift based assignments, quality = 0.999, support = 5.36, residual support = 15.0: T HN VAL 83 - HN SER 82 50.000% * 99.9274% (1.00 10.00 5.37 14.97) = 99.927% kept HN CYS 50 - HN SER 82 50.000% * 0.0726% (0.73 1.00 0.02 0.02) = 0.073% Peak 472 (7.29, 8.64, 114.33 ppm): 5 chemical-shift based assignments, quality = 0.954, support = 3.68, residual support = 9.79: HN LYS+ 81 - HN SER 82 20.000% * 94.0538% (1.00 3.88 10.41) = 94.054% kept HN LYS+ 66 - HN SER 82 20.000% * 5.0616% (0.31 0.67 0.02) = 5.062% kept HE3 TRP 27 - HN SER 82 20.000% * 0.4100% (0.22 0.08 0.02) = 0.410% QD PHE 60 - HN SER 82 20.000% * 0.3894% (0.80 0.02 0.02) = 0.389% QD PHE 55 - HN SER 82 20.000% * 0.0852% (0.18 0.02 0.02) = 0.085% Peak 473 (7.58, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.741, support = 6.67, residual support = 29.9: T HN ALA 84 - HN VAL 83 20.000% * 99.0429% (0.75 10.00 6.73 30.23) = 99.043% kept HE21 GLN 32 - HN VAL 83 20.000% * 0.7249% (0.63 1.00 0.17 0.02) = 0.725% HN LYS+ 111 - HN VAL 83 20.000% * 0.0990% (0.75 1.00 0.02 0.02) = 0.099% HN ILE 56 - HN VAL 83 20.000% * 0.0726% (0.55 1.00 0.02 0.02) = 0.073% HN LEU 63 - HN VAL 83 20.000% * 0.0606% (0.46 1.00 0.02 0.02) = 0.061% Peak 474 (8.64, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.732, support = 5.21, residual support = 14.3: T HN SER 82 - HN VAL 83 20.000% * 95.5176% (0.75 10.00 5.37 14.97) = 95.518% kept HN GLN 90 - HN VAL 83 20.000% * 3.8179% (0.28 1.00 2.13 0.63) = 3.818% kept HN GLY 16 - HN VAL 83 20.000% * 0.6138% (0.40 1.00 0.24 0.02) = 0.614% HN SER 117 - HN VAL 83 20.000% * 0.0295% (0.23 1.00 0.02 0.02) = 0.029% HN ILE 103 - HN VAL 83 20.000% * 0.0213% (0.17 1.00 0.02 0.02) = 0.021% Peak 475 (8.05, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.986, support = 3.73, residual support = 16.8: T HN SER 85 - HN ALA 84 25.000% * 99.5266% (0.99 10.00 3.74 16.90) = 99.527% kept HN GLN 32 - HN ALA 84 25.000% * 0.4334% (0.87 1.00 0.10 0.02) = 0.433% HN THR 94 - HN ALA 84 25.000% * 0.0224% (0.22 1.00 0.02 0.02) = 0.022% HN ALA 34 - HN ALA 84 25.000% * 0.0176% (0.18 1.00 0.02 0.10) = 0.018% Peak 476 (6.59, 7.58, 119.96 ppm): 2 chemical-shift based assignments, quality = 0.996, support = 6.65, residual support = 29.8: T HN VAL 83 - HN ALA 84 50.000% * 98.7059% (1.00 10.00 6.73 30.23) = 98.706% kept HN CYS 50 - HN ALA 84 50.000% * 1.2941% (0.73 1.00 0.36 0.02) = 1.294% kept Peak 477 (4.11, 7.58, 119.96 ppm): 8 chemical-shift based assignments, quality = 0.781, support = 0.89, residual support = 0.193: HA LYS+ 81 - HN ALA 84 12.500% * 48.5008% (0.80 1.44 0.37) = 48.501% kept HA ARG+ 54 - HN ALA 84 12.500% * 16.2059% (0.97 0.40 0.02) = 16.206% kept HA ALA 124 - HN ALA 84 12.500% * 15.8586% (1.00 0.38 0.02) = 15.859% kept HA ASN 28 - HN ALA 84 12.500% * 6.5376% (0.49 0.32 0.02) = 6.538% kept HA LEU 115 - HN ALA 84 12.500% * 6.3555% (0.45 0.34 0.02) = 6.356% kept HA ALA 34 - HN ALA 84 12.500% * 5.8151% (0.31 0.45 0.10) = 5.815% kept HA GLU- 36 - HN ALA 84 12.500% * 0.5789% (0.69 0.02 0.02) = 0.579% HA1 GLY 101 - HN ALA 84 12.500% * 0.1476% (0.18 0.02 0.02) = 0.148% Peak 478 (4.16, 6.59, 123.60 ppm): 6 chemical-shift based assignments, quality = 0.558, support = 0.664, residual support = 0.534: HA CYS 53 - HN VAL 83 16.667% * 44.4276% (0.70 0.75 0.92) = 44.428% kept HA ILE 19 - HN VAL 83 16.667% * 29.1301% (0.52 0.66 0.34) = 29.130% kept HA GLU- 25 - HN VAL 83 16.667% * 19.5068% (0.34 0.68 0.12) = 19.507% kept HA THR 26 - HN VAL 83 16.667% * 4.6173% (0.55 0.10 0.02) = 4.617% kept HA GLU- 114 - HN VAL 83 16.667% * 1.9982% (0.28 0.08 0.02) = 1.998% kept HA1 GLY 101 - HN VAL 83 16.667% * 0.3200% (0.19 0.02 0.02) = 0.320% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 479 (8.06, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.54, support = 1.87, residual support = 3.17: T HN SER 85 - HN VAL 83 20.000% * 89.4837% (0.58 10.00 2.01 3.47) = 89.484% kept T HN CYS 53 - HN VAL 83 20.000% * 7.6898% (0.13 10.00 0.75 0.92) = 7.690% kept HN ALA 34 - HN VAL 83 20.000% * 1.7719% (0.34 1.00 0.68 0.02) = 1.772% kept HN GLN 32 - HN VAL 83 20.000% * 1.0146% (0.75 1.00 0.17 0.02) = 1.015% kept HN LEU 80 - HN VAL 83 20.000% * 0.0399% (0.26 1.00 0.02 0.02) = 0.040% Peak 480 (8.63, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 2.63, residual support = 2.14: HN SER 82 - HN ALA 84 25.000% * 75.0867% (0.87 3.12 2.74) = 75.087% kept HN GLN 90 - HN ALA 84 25.000% * 23.5606% (0.69 1.23 0.33) = 23.561% kept HN ILE 103 - HN ALA 84 25.000% * 1.2141% (0.49 0.09 0.02) = 1.214% kept HN GLY 16 - HN ALA 84 25.000% * 0.1386% (0.25 0.02 0.02) = 0.139% Peak 481 (8.32, 8.05, 111.48 ppm): 6 chemical-shift based assignments, quality = 0.78, support = 2.45, residual support = 6.51: HN ASP- 86 - HN SER 85 16.667% * 65.4454% (0.80 3.19 9.82) = 65.445% kept HN GLN 30 - HN SER 85 16.667% * 26.5210% (0.87 1.19 0.33) = 26.521% kept HN GLU- 29 - HN SER 85 16.667% * 6.8862% (0.38 0.72 0.02) = 6.886% kept HN GLU- 14 - HN SER 85 16.667% * 0.4442% (0.87 0.02 0.02) = 0.444% HE1 HIS 122 - HN SER 85 16.667% * 0.3719% (0.73 0.02 0.02) = 0.372% HN LYS+ 99 - HN SER 85 16.667% * 0.3313% (0.65 0.02 0.02) = 0.331% Peak 482 (7.59, 8.05, 111.48 ppm): 7 chemical-shift based assignments, quality = 0.871, support = 2.87, residual support = 12.4: HN ALA 84 - HN SER 85 14.286% * 73.4889% (0.90 3.74 16.90) = 73.489% kept HN ILE 56 - HN SER 85 14.286% * 10.7623% (0.98 0.50 0.02) = 10.762% kept HN LEU 63 - HN SER 85 14.286% * 8.5280% (0.92 0.42 0.02) = 8.528% kept HE21 GLN 32 - HN SER 85 14.286% * 5.2185% (0.49 0.49 0.02) = 5.218% kept HZ2 TRP 87 - HN SER 85 14.286% * 1.0846% (0.18 0.28 0.02) = 1.085% kept HD21 ASN 28 - HN SER 85 14.286% * 0.5253% (0.31 0.08 0.02) = 0.525% HN LYS+ 111 - HN SER 85 14.286% * 0.3925% (0.90 0.02 0.02) = 0.392% Peak 483 (6.58, 8.05, 111.48 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 2.01, residual support = 3.47: T HN VAL 83 - HN SER 85 50.000% * 99.9526% (0.87 10.00 2.01 3.47) = 99.953% kept HN CYS 50 - HN SER 85 50.000% * 0.0474% (0.41 1.00 0.02 0.02) = 0.047% Peak 484 (4.29, 8.05, 111.48 ppm): 12 chemical-shift based assignments, quality = 0.948, support = 3.57, residual support = 15.9: O HA SER 85 - HN SER 85 8.333% * 92.4762% (0.99 10.0 3.61 16.46) = 92.476% kept HA ASP- 86 - HN SER 85 8.333% * 6.9159% (0.45 1.0 3.31 9.82) = 6.916% kept HA ASP- 44 - HN SER 85 8.333% * 0.0933% (1.00 1.0 0.02 0.02) = 0.093% HA MET 11 - HN SER 85 8.333% * 0.0931% (1.00 1.0 0.02 0.02) = 0.093% HB THR 77 - HN SER 85 8.333% * 0.0925% (0.99 1.0 0.02 0.02) = 0.092% HA ILE 103 - HN SER 85 8.333% * 0.0883% (0.95 1.0 0.02 0.02) = 0.088% HA GLU- 79 - HN SER 85 8.333% * 0.0566% (0.61 1.0 0.02 0.02) = 0.057% HA THR 39 - HN SER 85 8.333% * 0.0491% (0.53 1.0 0.02 0.02) = 0.049% HA ALA 12 - HN SER 85 8.333% * 0.0454% (0.49 1.0 0.02 0.02) = 0.045% HA1 GLY 51 - HN SER 85 8.333% * 0.0384% (0.41 1.0 0.02 0.02) = 0.038% HA GLU- 14 - HN SER 85 8.333% * 0.0350% (0.38 1.0 0.02 0.02) = 0.035% HA ALA 57 - HN SER 85 8.333% * 0.0163% (0.18 1.0 0.02 0.02) = 0.016% Peak 485 (4.15, 8.05, 111.48 ppm): 9 chemical-shift based assignments, quality = 0.644, support = 0.708, residual support = 0.25: HA THR 26 - HN SER 85 11.111% * 40.0821% (0.98 0.70 0.35) = 40.082% kept HA GLU- 114 - HN SER 85 11.111% * 22.1702% (0.73 0.52 0.02) = 22.170% kept HA GLU- 25 - HN SER 85 11.111% * 15.0522% (0.18 1.47 0.66) = 15.052% kept HA ALA 34 - HN SER 85 11.111% * 9.9101% (0.38 0.45 0.02) = 9.910% kept HA LEU 115 - HN SER 85 11.111% * 5.9576% (0.25 0.41 0.02) = 5.958% kept HA ASN 28 - HN SER 85 11.111% * 5.0631% (0.22 0.39 0.02) = 5.063% kept HA CYS 53 - HN SER 85 11.111% * 0.7071% (0.61 0.02 0.02) = 0.707% HA1 GLY 101 - HN SER 85 11.111% * 0.6600% (0.57 0.02 0.02) = 0.660% HA ILE 19 - HN SER 85 11.111% * 0.3977% (0.34 0.02 0.02) = 0.398% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 486 (8.05, 8.31, 124.24 ppm): 4 chemical-shift based assignments, quality = 0.987, support = 3.14, residual support = 9.63: T HN SER 85 - HN ASP- 86 25.000% * 98.0723% (0.99 10.00 3.19 9.82) = 98.072% kept HN GLN 32 - HN ASP- 86 25.000% * 1.7324% (0.87 1.00 0.40 0.02) = 1.732% kept T HN ALA 34 - HN ASP- 86 25.000% * 0.1733% (0.18 10.00 0.02 0.02) = 0.173% HN THR 94 - HN ASP- 86 25.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.022% Peak 487 (7.69, 8.31, 124.24 ppm): 4 chemical-shift based assignments, quality = 0.775, support = 3.63, residual support = 17.0: HN TRP 87 - HN ASP- 86 25.000% * 73.5889% (0.95 3.60 17.15) = 73.589% kept HE3 TRP 87 - HN ASP- 86 25.000% * 25.5817% (0.31 3.84 17.15) = 25.582% kept HN GLN 17 - HN ASP- 86 25.000% * 0.4308% (1.00 0.02 0.02) = 0.431% HD21 ASN 69 - HN ASP- 86 25.000% * 0.3986% (0.92 0.02 0.02) = 0.399% Peak 488 (4.31, 8.31, 124.24 ppm): 9 chemical-shift based assignments, quality = 0.732, support = 3.94, residual support = 32.9: O HA ASP- 86 - HN ASP- 86 11.111% * 80.1150% (0.87 10.0 4.08 38.17) = 80.115% kept O HA SER 85 - HN ASP- 86 11.111% * 14.2506% (0.15 10.0 3.19 9.82) = 14.251% kept HA TRP 87 - HN ASP- 86 11.111% * 5.3298% (0.28 1.0 4.15 17.15) = 5.330% kept HA LEU 104 - HN ASP- 86 11.111% * 0.0891% (0.97 1.0 0.02 0.02) = 0.089% HA GLU- 14 - HN ASP- 86 11.111% * 0.0853% (0.92 1.0 0.02 0.02) = 0.085% HA ALA 12 - HN ASP- 86 11.111% * 0.0771% (0.84 1.0 0.02 0.02) = 0.077% HA MET 11 - HN ASP- 86 11.111% * 0.0206% (0.22 1.0 0.02 0.02) = 0.021% HA ASP- 44 - HN ASP- 86 11.111% * 0.0183% (0.20 1.0 0.02 0.02) = 0.018% HB THR 77 - HN ASP- 86 11.111% * 0.0143% (0.15 1.0 0.02 0.02) = 0.014% Peak 489 (8.31, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.969, support = 3.14, residual support = 14.8: HN ASP- 86 - HN TRP 87 16.667% * 85.7911% (1.00 3.60 17.15) = 85.791% kept HN GLU- 29 - HN TRP 87 16.667% * 8.6421% (0.73 0.50 0.52) = 8.642% kept HN GLN 30 - HN TRP 87 16.667% * 4.9892% (1.00 0.21 0.02) = 4.989% kept HN GLU- 14 - HN TRP 87 16.667% * 0.2511% (0.53 0.02 0.02) = 0.251% HE1 HIS 122 - HN TRP 87 16.667% * 0.1791% (0.38 0.02 0.02) = 0.179% HN LYS+ 99 - HN TRP 87 16.667% * 0.1473% (0.31 0.02 0.02) = 0.147% Peak 490 (4.33, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.755, support = 3.72, residual support = 54.3: O HA TRP 87 - HN TRP 87 16.667% * 78.1363% (0.90 10.0 3.82 64.71) = 78.136% kept O HA ASP- 86 - HN TRP 87 16.667% * 21.7248% (0.25 10.0 3.35 17.15) = 21.725% kept HA LEU 104 - HN TRP 87 16.667% * 0.0598% (0.69 1.0 0.02 0.02) = 0.060% HA PHE 59 - HN TRP 87 16.667% * 0.0327% (0.38 1.0 0.02 0.16) = 0.033% HA GLU- 14 - HN TRP 87 16.667% * 0.0269% (0.31 1.0 0.02 0.02) = 0.027% HA ALA 12 - HN TRP 87 16.667% * 0.0194% (0.22 1.0 0.02 0.02) = 0.019% Peak 491 (7.73, 10.56, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.464, support = 1.71, residual support = 57.2: O HD1 TRP 87 - HE1 TRP 87 16.667% * 63.1361% (0.28 10.0 1.66 64.71) = 63.136% kept HE3 TRP 87 - HE1 TRP 87 16.667% * 24.6227% (0.73 1.0 2.47 64.71) = 24.623% kept HN TRP 27 - HE1 TRP 87 16.667% * 7.0096% (0.90 1.0 0.57 5.45) = 7.010% kept HN ALA 61 - HE1 TRP 87 16.667% * 4.8749% (0.97 1.0 0.37 0.38) = 4.875% kept HN ALA 91 - HE1 TRP 87 16.667% * 0.2720% (0.99 1.0 0.02 0.02) = 0.272% HN THR 39 - HE1 TRP 87 16.667% * 0.0847% (0.31 1.0 0.02 0.02) = 0.085% Peak 492 (6.74, 10.56, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.775, support = 1.93, residual support = 5.23: HZ2 TRP 27 - HE1 TRP 87 50.000% * 95.7755% (0.80 2.00 5.45) = 95.775% kept HZ PHE 72 - HE1 TRP 87 50.000% * 4.2245% (0.20 0.36 0.13) = 4.225% kept Peak 493 (4.31, 7.82, 121.71 ppm): 9 chemical-shift based assignments, quality = 0.327, support = 2.6, residual support = 3.69: O HA TRP 87 - HN ALA 88 11.111% * 90.0029% (0.28 10.0 2.82 4.10) = 90.003% kept HA ASP- 86 - HN ALA 88 11.111% * 8.8795% (0.87 1.0 0.63 0.02) = 8.879% kept HA LEU 104 - HN ALA 88 11.111% * 0.3124% (0.97 1.0 0.02 0.02) = 0.312% HA GLU- 14 - HN ALA 88 11.111% * 0.2988% (0.92 1.0 0.02 0.02) = 0.299% HA ALA 12 - HN ALA 88 11.111% * 0.2704% (0.84 1.0 0.02 0.02) = 0.270% HA MET 11 - HN ALA 88 11.111% * 0.0721% (0.22 1.0 0.02 0.02) = 0.072% HA ASP- 44 - HN ALA 88 11.111% * 0.0641% (0.20 1.0 0.02 0.02) = 0.064% HB THR 77 - HN ALA 88 11.111% * 0.0499% (0.15 1.0 0.02 0.02) = 0.050% HA SER 85 - HN ALA 88 11.111% * 0.0499% (0.15 1.0 0.02 0.02) = 0.050% Peak 494 (4.32, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.597, support = 0.624, residual support = 12.1: HA TRP 87 - HN ILE 89 16.667% * 75.0147% (0.61 0.78 16.14) = 75.015% kept HA ASP- 86 - HN ILE 89 16.667% * 18.0132% (0.53 0.22 0.02) = 18.013% kept HA LEU 104 - HN ILE 89 16.667% * 3.0067% (0.95 0.02 0.02) = 3.007% kept HA GLU- 14 - HN ILE 89 16.667% * 1.9279% (0.61 0.02 0.02) = 1.928% kept HA ALA 12 - HN ILE 89 16.667% * 1.5471% (0.49 0.02 0.02) = 1.547% kept HA PHE 59 - HN ILE 89 16.667% * 0.4904% (0.15 0.02 1.27) = 0.490% Peak 495 (7.72, 8.62, 127.39 ppm): 5 chemical-shift based assignments, quality = 0.889, support = 5.49, residual support = 17.1: HN ALA 91 - HN GLN 90 20.000% * 84.1066% (0.92 6.36 20.24) = 84.107% kept HN TRP 27 - HN GLN 90 20.000% * 10.4629% (0.61 1.20 1.01) = 10.463% kept HE3 TRP 87 - HN GLN 90 20.000% * 5.1038% (0.97 0.37 0.02) = 5.104% kept HN ALA 61 - HN GLN 90 20.000% * 0.2766% (0.97 0.02 0.02) = 0.277% HN GLN 17 - HN GLN 90 20.000% * 0.0502% (0.18 0.02 0.02) = 0.050% Peak 496 (4.48, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.502, support = 4.57, residual support = 58.7: O HA GLN 90 - HN GLN 90 16.667% * 67.1212% (0.34 10.0 5.38 78.85) = 67.121% kept HA ALA 91 - HN GLN 90 16.667% * 28.1106% (0.87 1.0 3.29 20.24) = 28.111% kept HA TRP 27 - HN GLN 90 16.667% * 4.4512% (0.65 1.0 0.70 1.01) = 4.451% kept HA VAL 107 - HN GLN 90 16.667% * 0.1899% (0.97 1.0 0.02 0.02) = 0.190% HA ALA 110 - HN GLN 90 16.667% * 0.0882% (0.45 1.0 0.02 0.02) = 0.088% HA PHE 55 - HN GLN 90 16.667% * 0.0389% (0.20 1.0 0.02 0.02) = 0.039% Peak 497 (6.79, 7.39, 112.01 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 0.991, residual support = 78.1: O T HE22 GLN 90 - HE21 GLN 90 33.333% * 99.0596% (0.92 10.0 10.00 1.00 78.85) = 99.060% kept T HE22 GLN 32 - HE21 GLN 90 33.333% * 0.8963% (0.83 1.0 10.00 0.02 0.02) = 0.896% HE22 GLN 17 - HE21 GLN 90 33.333% * 0.0441% (0.41 1.0 1.00 0.02 0.02) = 0.044% Peak 498 (7.38, 6.80, 112.00 ppm): 12 chemical-shift based assignments, quality = 0.759, support = 0.994, residual support = 78.4: O HE21 GLN 90 - HE22 GLN 90 8.333% * 99.4024% (0.76 10.0 1.00 78.85) = 99.402% kept HD21 ASN 35 - HE22 GLN 90 8.333% * 0.1683% (0.65 1.0 0.02 0.02) = 0.168% HE21 GLN 90 - HE22 GLN 32 8.333% * 0.0763% (0.29 1.0 0.02 0.02) = 0.076% HD2 HIS 22 - HE22 GLN 90 8.333% * 0.0649% (0.25 1.0 0.02 0.02) = 0.065% HD21 ASN 35 - HE22 GLN 32 8.333% * 0.0646% (0.25 1.0 0.02 0.02) = 0.065% HN ALA 57 - HE22 GLN 90 8.333% * 0.0579% (0.22 1.0 0.02 0.02) = 0.058% HE21 GLN 116 - HE22 GLN 90 8.333% * 0.0456% (0.18 1.0 0.02 0.02) = 0.046% HD1 TRP 49 - HE22 GLN 90 8.333% * 0.0401% (0.15 1.0 0.02 0.02) = 0.040% HD2 HIS 22 - HE22 GLN 32 8.333% * 0.0249% (0.10 1.0 0.02 0.02) = 0.025% HN ALA 57 - HE22 GLN 32 8.333% * 0.0222% (0.09 1.0 0.02 0.02) = 0.022% HE21 GLN 116 - HE22 GLN 32 8.333% * 0.0175% (0.07 1.0 0.02 0.02) = 0.017% HD1 TRP 49 - HE22 GLN 32 8.333% * 0.0154% (0.06 1.0 0.02 0.02) = 0.015% Peak 499 (8.62, 7.72, 122.85 ppm): 8 chemical-shift based assignments, quality = 0.886, support = 5.79, residual support = 18.2: T HN GLN 90 - HN ALA 91 12.500% * 89.4179% (0.95 10.00 6.36 20.24) = 89.418% kept T HN GLN 90 - HN TRP 27 12.500% * 6.6505% (0.12 10.00 1.20 1.01) = 6.651% kept HN ILE 103 - HN ALA 91 12.500% * 3.2732% (1.00 1.00 0.69 0.21) = 3.273% kept HN SER 82 - HN ALA 91 12.500% * 0.4376% (0.22 1.00 0.42 0.02) = 0.438% HN GLY 109 - HN ALA 91 12.500% * 0.2003% (0.53 1.00 0.08 0.02) = 0.200% HN ILE 103 - HN TRP 27 12.500% * 0.0117% (0.12 1.00 0.02 0.02) = 0.012% HN GLY 109 - HN TRP 27 12.500% * 0.0061% (0.07 1.00 0.02 0.02) = 0.006% HN SER 82 - HN TRP 27 12.500% * 0.0026% (0.03 1.00 0.02 0.02) = 0.003% Peak 500 (5.58, 7.72, 122.85 ppm): 2 chemical-shift based assignments, quality = 0.215, support = 0.397, residual support = 2.29: HA LEU 73 - HN TRP 27 50.000% * 76.0901% (0.08 0.52 3.00) = 76.090% kept HA LEU 73 - HN ALA 91 50.000% * 23.9099% (0.65 0.02 0.02) = 23.910% kept Peak 501 (4.49, 7.72, 122.85 ppm): 10 chemical-shift based assignments, quality = 0.902, support = 2.5, residual support = 19.2: O HA ALA 91 - HN ALA 91 10.000% * 89.1981% (1.00 10.0 2.23 10.48) = 89.198% kept O HA TRP 27 - HN TRP 27 10.000% * 10.4491% (0.12 10.0 4.81 94.03) = 10.449% kept HA ALA 91 - HN TRP 27 10.000% * 0.1213% (0.12 1.0 0.22 0.02) = 0.121% HA TRP 27 - HN ALA 91 10.000% * 0.0846% (0.95 1.0 0.02 0.02) = 0.085% HA VAL 107 - HN ALA 91 10.000% * 0.0846% (0.95 1.0 0.02 0.02) = 0.085% HA PRO 52 - HN ALA 91 10.000% * 0.0305% (0.34 1.0 0.02 0.02) = 0.030% HA ALA 110 - HN ALA 91 10.000% * 0.0157% (0.18 1.0 0.02 0.02) = 0.016% HA VAL 107 - HN TRP 27 10.000% * 0.0104% (0.12 1.0 0.02 0.22) = 0.010% HA PRO 52 - HN TRP 27 10.000% * 0.0038% (0.04 1.0 0.02 0.02) = 0.004% HA ALA 110 - HN TRP 27 10.000% * 0.0019% (0.02 1.0 0.02 0.02) = 0.002% Peak 503 (4.88, 8.46, 118.59 ppm): 4 chemical-shift based assignments, quality = 0.247, support = 4.13, residual support = 55.6: O HA MET 92 - HN MET 92 25.000% * 99.1845% (0.25 10.0 4.16 56.01) = 99.185% kept HA HIS 122 - HN MET 92 25.000% * 0.3978% (1.00 1.0 0.02 0.02) = 0.398% HA VAL 41 - HN MET 92 25.000% * 0.3185% (0.80 1.0 0.02 0.02) = 0.319% HA PHE 45 - HN MET 92 25.000% * 0.0992% (0.25 1.0 0.02 0.56) = 0.099% Peak 504 (4.50, 8.46, 118.59 ppm): 5 chemical-shift based assignments, quality = 0.798, support = 2.62, residual support = 6.97: O HA ALA 91 - HN MET 92 20.000% * 99.6892% (0.80 10.0 2.63 6.99) = 99.689% kept HA TRP 27 - HN MET 92 20.000% * 0.1201% (0.97 1.0 0.02 0.02) = 0.120% HA PRO 52 - HN MET 92 20.000% * 0.0855% (0.69 1.0 0.02 0.02) = 0.086% HA VAL 107 - HN MET 92 20.000% * 0.0805% (0.65 1.0 0.02 0.02) = 0.081% HA LYS+ 111 - HN MET 92 20.000% * 0.0246% (0.20 1.0 0.02 0.02) = 0.025% Peak 505 (8.75, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.95, support = 3.29, residual support = 17.7: T HN PHE 45 - HN THR 94 50.000% * 92.7513% (0.95 10.00 3.43 18.97) = 92.751% kept HN ALA 110 - HN THR 94 50.000% * 7.2487% (1.00 1.00 1.48 0.88) = 7.249% kept Peak 506 (5.60, 8.03, 115.19 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.413, residual support = 0.413: HA LYS+ 106 - HN THR 94 100.000% *100.0000% (0.14 0.41 0.41) = 100.000% kept Not enough quality. Peak unassigned. Peak 507 (5.04, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.222, support = 4.94, residual support = 16.5: O HA PRO 93 - HN THR 94 50.000% * 99.9112% (0.22 10.0 4.94 16.56) = 99.911% kept HA ASP- 76 - HN THR 94 50.000% * 0.0888% (0.20 1.0 0.02 0.02) = 0.089% Peak 508 (4.91, 8.03, 115.19 ppm): 3 chemical-shift based assignments, quality = 0.982, support = 0.556, residual support = 0.539: HA MET 92 - HN THR 94 33.333% * 97.1737% (1.00 0.57 0.55) = 97.174% kept HA LYS+ 74 - HN THR 94 33.333% * 2.0675% (0.61 0.02 0.02) = 2.067% kept HA HIS 122 - HN THR 94 33.333% * 0.7589% (0.22 0.02 0.02) = 0.759% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 509 (9.56, 9.87, 125.46 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 2.09, residual support = 30.3: HN VAL 107 - HN PHE 95 50.000% * 99.0990% (0.97 2.10 30.62) = 99.099% kept HN GLY 51 - HN PHE 95 50.000% * 0.9010% (0.92 0.02 0.02) = 0.901% Peak 510 (7.01, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.857, support = 3.77, residual support = 71.0: QD PHE 95 - HN PHE 95 33.333% * 98.7433% (0.87 3.82 71.94) = 98.743% kept QE PHE 72 - HN PHE 95 33.333% * 0.7393% (0.25 0.10 0.02) = 0.739% HN ALA 47 - HN PHE 95 33.333% * 0.5174% (0.87 0.02 0.94) = 0.517% Peak 511 (5.96, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.28, residual support = 71.9: O HA PHE 95 - HN PHE 95 100.000% *100.0000% (1.00 10.0 4.28 71.94) = 100.000% kept Peak 512 (4.94, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.646, support = 3.14, residual support = 12.3: O HA THR 94 - HN PHE 95 33.333% * 99.8515% (0.65 10.0 3.15 12.34) = 99.851% kept HA LYS+ 74 - HN PHE 95 33.333% * 0.1180% (0.76 1.0 0.02 0.02) = 0.118% HA MET 92 - HN PHE 95 33.333% * 0.0305% (0.20 1.0 0.02 0.02) = 0.031% Peak 513 (5.96, 9.32, 123.66 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.85, residual support = 11.1: O HA PHE 95 - HN MET 96 100.000% *100.0000% (0.95 10.0 3.85 11.07) = 100.000% kept Peak 514 (5.31, 9.32, 123.66 ppm): 2 chemical-shift based assignments, quality = 0.937, support = 4.04, residual support = 110.4: O HA MET 96 - HN MET 96 50.000% * 99.9800% (0.94 10.0 4.04 110.46) = 99.980% kept HA PHE 72 - HN MET 96 50.000% * 0.0200% (0.19 1.0 0.02 2.28) = 0.020% Peak 515 (7.80, 8.40, 123.79 ppm): 2 chemical-shift based assignments, quality = 0.993, support = 4.88, residual support = 44.9: T HN ASP- 105 - HN PHE 97 50.000% * 99.4832% (1.00 10.00 4.90 45.09) = 99.483% kept HN ALA 88 - HN PHE 97 50.000% * 0.5168% (0.20 1.00 0.52 0.02) = 0.517% Peak 516 (7.12, 8.40, 123.79 ppm): 3 chemical-shift based assignments, quality = 0.792, support = 3.84, residual support = 56.7: QD PHE 97 - HN PHE 97 33.333% * 98.9387% (0.80 3.88 57.31) = 98.939% kept HZ3 TRP 87 - HN PHE 97 33.333% * 0.5519% (0.87 0.02 0.02) = 0.552% HE3 TRP 49 - HN PHE 97 33.333% * 0.5094% (0.80 0.02 0.02) = 0.509% Peak 517 (5.62, 8.40, 123.79 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.22, residual support = 11.2: HA LYS+ 106 - HN PHE 97 100.000% *100.0000% (0.98 3.22 11.16) = 100.000% kept Peak 518 (5.31, 8.40, 123.79 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 6.01, residual support = 35.3: O HA MET 96 - HN PHE 97 50.000% * 99.9800% (0.99 10.0 6.01 35.35) = 99.980% kept HA PHE 72 - HN PHE 97 50.000% * 0.0200% (0.20 1.0 0.02 0.02) = 0.020% Peak 519 (9.01, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 4.74, residual support = 15.6: T HN VAL 41 - HN LEU 98 100.000% *100.0000% (0.69 10.00 4.74 15.64) = 100.000% kept Peak 520 (5.50, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 4.8, residual support = 70.7: O HA LEU 98 - HN LEU 98 100.000% *100.0000% (0.80 10.0 4.80 70.72) = 100.000% kept Peak 521 (5.36, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.3, residual support = 9.93: O HA PHE 97 - HN LEU 98 100.000% *100.0000% (0.98 10.0 3.30 9.93) = 100.000% kept Peak 522 (4.42, 9.69, 125.68 ppm): 8 chemical-shift based assignments, quality = 0.611, support = 1.19, residual support = 3.67: HA LEU 40 - HN LEU 98 12.500% * 53.4350% (0.53 1.82 6.81) = 53.435% kept HA VAL 42 - HN LEU 98 12.500% * 19.4886% (0.45 0.78 0.13) = 19.489% kept HA THR 46 - HN LEU 98 12.500% * 17.7651% (0.99 0.32 0.02) = 17.765% kept HA GLN 17 - HN LEU 98 12.500% * 5.8518% (0.97 0.11 0.02) = 5.852% kept HA SER 37 - HN LEU 98 12.500% * 1.0755% (0.97 0.02 0.02) = 1.075% kept HA SER 13 - HN LEU 98 12.500% * 0.8092% (0.73 0.02 0.02) = 0.809% HA GLU- 15 - HN LEU 98 12.500% * 0.8092% (0.73 0.02 0.02) = 0.809% HA PRO 58 - HN LEU 98 12.500% * 0.7655% (0.69 0.02 0.02) = 0.766% Peak 523 (7.77, 8.33, 118.17 ppm): 10 chemical-shift based assignments, quality = 0.232, support = 2.24, residual support = 1.57: HN ASP- 105 - HN LYS+ 99 10.000% * 82.9659% (0.18 2.69 1.88) = 82.966% kept HD1 TRP 87 - HN LYS+ 99 10.000% * 6.3950% (0.41 0.09 0.02) = 6.395% kept HN LYS+ 102 - HN LYS+ 99 10.000% * 3.3359% (0.95 0.02 0.42) = 3.336% kept HN GLU- 36 - HN LYS+ 99 10.000% * 2.8238% (0.80 0.02 0.02) = 2.824% kept HN GLU- 36 - HN GLN 30 10.000% * 1.7185% (0.05 0.19 0.02) = 1.719% kept HN THR 39 - HN LYS+ 99 10.000% * 1.3235% (0.38 0.02 0.02) = 1.324% kept HD1 TRP 87 - HN GLN 30 10.000% * 1.0906% (0.03 0.23 0.02) = 1.091% kept HN LYS+ 102 - HN GLN 30 10.000% * 0.2192% (0.06 0.02 0.02) = 0.219% HN THR 39 - HN GLN 30 10.000% * 0.0870% (0.02 0.02 0.02) = 0.087% HN ASP- 105 - HN GLN 30 10.000% * 0.0406% (0.01 0.02 0.02) = 0.041% Peak 524 (5.51, 8.33, 118.17 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.4, residual support = 16.8: O HA LEU 98 - HN LYS+ 99 50.000% * 99.9934% (0.99 10.0 4.40 16.80) = 99.993% kept HA LEU 98 - HN GLN 30 50.000% * 0.0066% (0.07 1.0 0.02 0.67) = 0.007% Peak 525 (4.37, 8.33, 118.17 ppm): 14 chemical-shift based assignments, quality = 0.806, support = 4.74, residual support = 139.2: O HA LYS+ 99 - HN LYS+ 99 7.143% * 95.7131% (0.80 10.0 4.92 145.41) = 95.713% kept HA ASP- 113 - HN LYS+ 99 7.143% * 3.9542% (1.00 1.0 0.66 0.02) = 3.954% kept HA ASN 35 - HN LYS+ 99 7.143% * 0.0773% (0.65 1.0 0.02 0.02) = 0.077% HA PHE 59 - HN LYS+ 99 7.143% * 0.0725% (0.61 1.0 0.02 2.08) = 0.072% HA ILE 56 - HN LYS+ 99 7.143% * 0.0725% (0.61 1.0 0.02 0.02) = 0.072% HA LEU 123 - HN LYS+ 99 7.143% * 0.0582% (0.49 1.0 0.02 0.02) = 0.058% HA TRP 87 - HN LYS+ 99 7.143% * 0.0184% (0.15 1.0 0.02 0.02) = 0.018% HA ASP- 113 - HN GLN 30 7.143% * 0.0078% (0.07 1.0 0.02 0.02) = 0.008% HA LYS+ 99 - HN GLN 30 7.143% * 0.0063% (0.05 1.0 0.02 0.02) = 0.006% HA ASN 35 - HN GLN 30 7.143% * 0.0051% (0.04 1.0 0.02 0.02) = 0.005% HA PHE 59 - HN GLN 30 7.143% * 0.0048% (0.04 1.0 0.02 0.02) = 0.005% HA ILE 56 - HN GLN 30 7.143% * 0.0048% (0.04 1.0 0.02 1.46) = 0.005% HA LEU 123 - HN GLN 30 7.143% * 0.0038% (0.03 1.0 0.02 2.77) = 0.004% HA TRP 87 - HN GLN 30 7.143% * 0.0012% (0.01 1.0 0.02 0.02) = 0.001% Peak 526 (8.85, 10.11, 128.03 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.48, residual support = 14.2: T HN GLY 101 - HN GLU- 100 50.000% * 99.9864% (1.00 10.00 3.48 14.25) = 99.986% kept HN LEU 40 - HN GLU- 100 50.000% * 0.0136% (0.14 1.00 0.02 0.02) = 0.014% Peak 527 (4.37, 10.11, 128.03 ppm): 7 chemical-shift based assignments, quality = 0.977, support = 6.23, residual support = 27.2: O HA LYS+ 99 - HN GLU- 100 14.286% * 95.5321% (0.99 10.0 6.50 28.49) = 95.532% kept HA ASN 35 - HN GLU- 100 14.286% * 1.9822% (0.92 1.0 0.45 0.02) = 1.982% kept HA LEU 123 - HN GLU- 100 14.286% * 1.4441% (0.80 1.0 0.37 0.02) = 1.444% kept HA ASP- 113 - HN GLU- 100 14.286% * 0.9063% (0.90 1.0 0.21 0.02) = 0.906% HA ILE 56 - HN GLU- 100 14.286% * 0.0864% (0.90 1.0 0.02 0.02) = 0.086% HA PHE 59 - HN GLU- 100 14.286% * 0.0297% (0.31 1.0 0.02 0.02) = 0.030% HA LEU 40 - HN GLU- 100 14.286% * 0.0191% (0.20 1.0 0.02 0.02) = 0.019% Peak 529 (7.77, 8.85, 104.25 ppm): 5 chemical-shift based assignments, quality = 0.9, support = 2.68, residual support = 9.65: HN LYS+ 102 - HN GLY 101 20.000% * 86.5958% (0.95 3.05 11.14) = 86.596% kept HN GLU- 36 - HN GLY 101 20.000% * 7.5751% (0.80 0.32 0.02) = 7.575% kept HD1 TRP 87 - HN GLY 101 20.000% * 4.8574% (0.41 0.39 0.02) = 4.857% kept HN ASP- 105 - HN GLY 101 20.000% * 0.7465% (0.18 0.14 0.02) = 0.746% HN THR 39 - HN GLY 101 20.000% * 0.2252% (0.38 0.02 0.02) = 0.225% Peak 530 (8.33, 7.76, 120.90 ppm): 6 chemical-shift based assignments, quality = 0.465, support = 0.489, residual support = 0.425: HN ASN 35 - HN LYS+ 102 16.667% * 54.0192% (0.15 0.86 0.71) = 54.019% kept HN GLU- 14 - HN LYS+ 102 16.667% * 26.6539% (0.84 0.08 0.02) = 26.654% kept HN LYS+ 99 - HN LYS+ 102 16.667% * 7.9819% (0.98 0.02 0.42) = 7.982% kept HE1 HIS 122 - HN LYS+ 102 16.667% * 7.7031% (0.95 0.02 0.02) = 7.703% kept HN GLN 30 - HN LYS+ 102 16.667% * 2.0305% (0.25 0.02 0.02) = 2.031% kept HN ASP- 86 - HN LYS+ 102 16.667% * 1.6115% (0.20 0.02 0.02) = 1.612% kept Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 531 (8.85, 7.76, 120.90 ppm): 2 chemical-shift based assignments, quality = 0.996, support = 3.04, residual support = 11.1: T HN GLY 101 - HN LYS+ 102 50.000% * 99.8079% (1.00 10.00 3.05 11.14) = 99.808% kept HN LEU 40 - HN LYS+ 102 50.000% * 0.1921% (0.14 1.00 0.28 0.02) = 0.192% Peak 532 (10.10, 8.85, 104.25 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.48, residual support = 14.3: T HN GLU- 100 - HN GLY 101 100.000% *100.0000% (0.80 10.00 3.48 14.25) = 100.000% kept Peak 533 (4.37, 8.85, 104.25 ppm): 7 chemical-shift based assignments, quality = 0.95, support = 1.37, residual support = 0.978: HA LYS+ 99 - HN GLY 101 14.286% * 83.4707% (0.99 1.59 1.17) = 83.471% kept HA ASN 35 - HN GLY 101 14.286% * 13.2506% (0.92 0.27 0.02) = 13.251% kept HA ASP- 113 - HN GLY 101 14.286% * 0.9482% (0.90 0.02 0.02) = 0.948% HA ILE 56 - HN GLY 101 14.286% * 0.9482% (0.90 0.02 0.02) = 0.948% HA LEU 123 - HN GLY 101 14.286% * 0.8466% (0.80 0.02 0.02) = 0.847% HA PHE 59 - HN GLY 101 14.286% * 0.3263% (0.31 0.02 0.02) = 0.326% HA LEU 40 - HN GLY 101 14.286% * 0.2092% (0.20 0.02 0.02) = 0.209% Peak 534 (4.14, 8.85, 104.25 ppm): 8 chemical-shift based assignments, quality = 0.993, support = 2.84, residual support = 15.0: O HA1 GLY 101 - HN GLY 101 12.500% * 99.5220% (1.00 10.0 2.86 15.03) = 99.522% kept HA ALA 34 - HN GLY 101 12.500% * 0.0963% (0.97 1.0 0.02 0.02) = 0.096% HA GLU- 114 - HN GLY 101 12.500% * 0.0944% (0.95 1.0 0.02 0.02) = 0.094% HA LEU 115 - HN GLY 101 12.500% * 0.0865% (0.87 1.0 0.02 0.02) = 0.087% HA ASN 28 - HN GLY 101 12.500% * 0.0833% (0.84 1.0 0.02 0.02) = 0.083% HA THR 26 - HN GLY 101 12.500% * 0.0645% (0.65 1.0 0.02 0.02) = 0.065% HA ARG+ 54 - HN GLY 101 12.500% * 0.0308% (0.31 1.0 0.02 0.02) = 0.031% HA ALA 124 - HN GLY 101 12.500% * 0.0222% (0.22 1.0 0.02 0.02) = 0.022% Peak 535 (9.36, 8.62, 122.05 ppm): 2 chemical-shift based assignments, quality = 0.557, support = 5.06, residual support = 25.1: HN LEU 104 - HN ILE 103 50.000% * 85.7941% (0.49 5.81 29.24) = 85.794% kept HN PHE 72 - HN ILE 103 50.000% * 14.2059% (0.98 0.48 0.19) = 14.206% kept Peak 536 (4.60, 8.62, 122.05 ppm): 6 chemical-shift based assignments, quality = 0.96, support = 5.61, residual support = 24.2: O HA LYS+ 102 - HN ILE 103 16.667% * 99.4321% (0.97 10.0 5.64 24.34) = 99.432% kept HA ALA 20 - HN ILE 103 16.667% * 0.3801% (0.31 1.0 0.24 0.02) = 0.380% HA CYS 21 - HN ILE 103 16.667% * 0.0708% (0.69 1.0 0.02 1.43) = 0.071% HA TRP 49 - HN ILE 103 16.667% * 0.0502% (0.49 1.0 0.02 0.02) = 0.050% HA1 GLY 109 - HN ILE 103 16.667% * 0.0351% (0.34 1.0 0.02 0.02) = 0.035% HA CYS 50 - HN ILE 103 16.667% * 0.0318% (0.31 1.0 0.02 0.02) = 0.032% Peak 537 (4.28, 8.62, 122.05 ppm): 12 chemical-shift based assignments, quality = 0.973, support = 6.62, residual support = 116.4: O HA ILE 103 - HN ILE 103 8.333% * 99.2916% (0.98 10.0 6.67 117.20) = 99.292% kept HA SER 85 - HN ILE 103 8.333% * 0.0935% (0.92 1.0 0.02 0.02) = 0.094% HB THR 77 - HN ILE 103 8.333% * 0.0935% (0.92 1.0 0.02 0.02) = 0.094% HA GLU- 79 - HN ILE 103 8.333% * 0.0908% (0.90 1.0 0.02 0.02) = 0.091% HA ASP- 44 - HN ILE 103 8.333% * 0.0879% (0.87 1.0 0.02 0.02) = 0.088% HA THR 39 - HN ILE 103 8.333% * 0.0846% (0.84 1.0 0.02 0.02) = 0.085% HA MET 11 - HN ILE 103 8.333% * 0.0846% (0.84 1.0 0.02 0.02) = 0.085% HA1 GLY 51 - HN ILE 103 8.333% * 0.0736% (0.73 1.0 0.02 0.02) = 0.074% HA ALA 57 - HN ILE 103 8.333% * 0.0416% (0.41 1.0 0.02 0.02) = 0.042% HA ALA 12 - HN ILE 103 8.333% * 0.0226% (0.22 1.0 0.02 0.02) = 0.023% HA ASP- 86 - HN ILE 103 8.333% * 0.0200% (0.20 1.0 0.02 0.02) = 0.020% HA GLU- 14 - HN ILE 103 8.333% * 0.0156% (0.15 1.0 0.02 0.02) = 0.016% Peak 538 (7.80, 9.38, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 5.94, residual support = 27.9: T HN ASP- 105 - HN LEU 104 50.000% * 99.9802% (1.00 10.00 5.94 27.93) = 99.980% kept HN ALA 88 - HN LEU 104 50.000% * 0.0198% (0.20 1.00 0.02 0.02) = 0.020% Peak 539 (5.50, 9.38, 128.74 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.92, residual support = 11.5: HA LEU 98 - HN LEU 104 100.000% *100.0000% (0.80 3.92 11.45) = 100.000% kept Peak 540 (4.29, 9.38, 128.74 ppm): 12 chemical-shift based assignments, quality = 0.939, support = 5.25, residual support = 29.0: O HA ILE 103 - HN LEU 104 8.333% * 99.2645% (0.95 10.0 5.29 29.24) = 99.264% kept HA ASP- 44 - HN LEU 104 8.333% * 0.1049% (1.00 1.0 0.02 0.02) = 0.105% HA MET 11 - HN LEU 104 8.333% * 0.1047% (1.00 1.0 0.02 0.02) = 0.105% HA SER 85 - HN LEU 104 8.333% * 0.1040% (0.99 1.0 0.02 0.02) = 0.104% HB THR 77 - HN LEU 104 8.333% * 0.1040% (0.99 1.0 0.02 0.02) = 0.104% HA GLU- 79 - HN LEU 104 8.333% * 0.0636% (0.61 1.0 0.02 0.02) = 0.064% HA THR 39 - HN LEU 104 8.333% * 0.0552% (0.53 1.0 0.02 0.02) = 0.055% HA ALA 12 - HN LEU 104 8.333% * 0.0511% (0.49 1.0 0.02 0.02) = 0.051% HA ASP- 86 - HN LEU 104 8.333% * 0.0470% (0.45 1.0 0.02 0.02) = 0.047% HA1 GLY 51 - HN LEU 104 8.333% * 0.0431% (0.41 1.0 0.02 0.02) = 0.043% HA GLU- 14 - HN LEU 104 8.333% * 0.0394% (0.38 1.0 0.02 0.02) = 0.039% HA ALA 57 - HN LEU 104 8.333% * 0.0184% (0.18 1.0 0.02 0.02) = 0.018% Peak 541 (8.39, 7.80, 116.22 ppm): 4 chemical-shift based assignments, quality = 0.722, support = 4.88, residual support = 44.8: T HN PHE 97 - HN ASP- 105 25.000% * 99.4594% (0.73 10.00 4.90 45.09) = 99.459% kept HN LEU 115 - HN ASP- 105 25.000% * 0.4030% (0.73 1.00 0.08 0.02) = 0.403% HN ALA 12 - HN ASP- 105 25.000% * 0.0995% (0.73 1.00 0.02 0.02) = 0.099% HN ASN 35 - HN ASP- 105 25.000% * 0.0381% (0.28 1.00 0.02 0.02) = 0.038% Peak 542 (9.39, 7.80, 116.22 ppm): 2 chemical-shift based assignments, quality = 0.865, support = 5.93, residual support = 27.9: T HN LEU 104 - HN ASP- 105 50.000% * 99.7483% (0.87 10.00 5.94 27.93) = 99.748% kept HN PHE 72 - HN ASP- 105 50.000% * 0.2517% (0.15 1.00 0.28 0.02) = 0.252% Peak 543 (5.63, 8.97, 118.18 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.31, residual support = 109.2: O HA LYS+ 106 - HN LYS+ 106 100.000% *100.0000% (0.95 10.0 4.31 109.20) = 100.000% kept Peak 544 (4.80, 8.97, 118.18 ppm): 5 chemical-shift based assignments, quality = 0.92, support = 2.71, residual support = 23.9: O HA ASP- 105 - HN LYS+ 106 20.000% * 99.6913% (0.92 10.0 2.72 23.99) = 99.691% kept HB THR 23 - HN LYS+ 106 20.000% * 0.1078% (1.00 1.0 0.02 0.02) = 0.108% HA LEU 80 - HN LYS+ 106 20.000% * 0.1022% (0.95 1.0 0.02 0.02) = 0.102% HA THR 23 - HN LYS+ 106 20.000% * 0.0655% (0.61 1.0 0.02 0.02) = 0.066% HA ASP- 78 - HN LYS+ 106 20.000% * 0.0333% (0.31 1.0 0.02 0.02) = 0.033% Peak 545 (4.80, 7.80, 116.22 ppm): 5 chemical-shift based assignments, quality = 0.92, support = 4.19, residual support = 35.5: O HA ASP- 105 - HN ASP- 105 20.000% * 99.6913% (0.92 10.0 4.20 35.62) = 99.691% kept HB THR 23 - HN ASP- 105 20.000% * 0.1078% (1.00 1.0 0.02 0.02) = 0.108% HA LEU 80 - HN ASP- 105 20.000% * 0.1022% (0.95 1.0 0.02 0.02) = 0.102% HA THR 23 - HN ASP- 105 20.000% * 0.0655% (0.61 1.0 0.02 0.02) = 0.066% HA ASP- 78 - HN ASP- 105 20.000% * 0.0333% (0.31 1.0 0.02 0.02) = 0.033% Peak 546 (4.29, 7.80, 116.22 ppm): 12 chemical-shift based assignments, quality = 0.401, support = 4.9, residual support = 21.7: O HA LEU 104 - HN ASP- 105 8.333% * 76.2645% (0.34 10.0 5.57 27.93) = 76.265% kept HA ILE 103 - HN ASP- 105 8.333% * 21.7578% (0.65 1.0 3.01 1.84) = 21.758% kept HA ASP- 86 - HN ASP- 105 8.333% * 0.7597% (0.80 1.0 0.08 0.02) = 0.760% HA MET 11 - HN ASP- 105 8.333% * 0.1939% (0.87 1.0 0.02 0.02) = 0.194% HA ALA 12 - HN ASP- 105 8.333% * 0.1867% (0.84 1.0 0.02 0.02) = 0.187% HA ASP- 44 - HN ASP- 105 8.333% * 0.1867% (0.84 1.0 0.02 0.02) = 0.187% HA SER 85 - HN ASP- 105 8.333% * 0.1709% (0.76 1.0 0.02 0.02) = 0.171% HB THR 77 - HN ASP- 105 8.333% * 0.1709% (0.76 1.0 0.02 0.02) = 0.171% HA GLU- 14 - HN ASP- 105 8.333% * 0.1624% (0.73 1.0 0.02 0.02) = 0.162% HA GLU- 79 - HN ASP- 105 8.333% * 0.0622% (0.28 1.0 0.02 0.02) = 0.062% HA THR 39 - HN ASP- 105 8.333% * 0.0498% (0.22 1.0 0.02 0.02) = 0.050% HA1 GLY 51 - HN ASP- 105 8.333% * 0.0345% (0.15 1.0 0.02 0.02) = 0.034% Peak 547 (7.14, 9.57, 125.50 ppm): 3 chemical-shift based assignments, quality = 0.845, support = 1.87, residual support = 2.89: QD PHE 97 - HN VAL 107 33.333% * 68.4883% (0.87 2.23 3.90) = 68.488% kept HZ3 TRP 87 - HN VAL 107 33.333% * 31.3876% (0.80 1.11 0.71) = 31.388% kept HE3 TRP 49 - HN VAL 107 33.333% * 0.1241% (0.18 0.02 0.02) = 0.124% Peak 548 (5.62, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.18, residual support = 21.3: O HA LYS+ 106 - HN VAL 107 100.000% *100.0000% (0.98 10.0 4.18 21.35) = 100.000% kept Peak 549 (4.49, 9.57, 125.50 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 3.61, residual support = 53.5: O HA VAL 107 - HN VAL 107 20.000% * 99.7406% (0.95 10.0 3.62 53.67) = 99.741% kept HA ALA 91 - HN VAL 107 20.000% * 0.1052% (1.00 1.0 0.02 0.02) = 0.105% HA TRP 27 - HN VAL 107 20.000% * 0.0997% (0.95 1.0 0.02 0.22) = 0.100% HA PRO 52 - HN VAL 107 20.000% * 0.0360% (0.34 1.0 0.02 0.02) = 0.036% HA ALA 110 - HN VAL 107 20.000% * 0.0185% (0.18 1.0 0.02 0.02) = 0.018% Peak 550 (7.14, 7.80, 116.22 ppm): 3 chemical-shift based assignments, quality = 0.86, support = 4.96, residual support = 40.7: QD PHE 97 - HN ASP- 105 33.333% * 90.3043% (0.87 5.42 45.09) = 90.304% kept HZ3 TRP 87 - HN ASP- 105 33.333% * 9.6285% (0.80 0.63 0.12) = 9.628% kept HE3 TRP 49 - HN ASP- 105 33.333% * 0.0672% (0.18 0.02 0.02) = 0.067% Peak 551 (4.93, 8.60, 114.88 ppm): 3 chemical-shift based assignments, quality = 0.728, support = 0.734, residual support = 1.09: HA LYS+ 74 - HN GLY 109 33.333% * 97.8975% (0.74 0.75 1.11) = 97.897% kept HA MET 92 - HN GLY 109 33.333% * 1.1941% (0.34 0.02 0.02) = 1.194% kept HA THR 94 - HN GLY 109 33.333% * 0.9085% (0.26 0.02 0.02) = 0.908% Peak 552 (4.58, 8.60, 114.88 ppm): 7 chemical-shift based assignments, quality = 0.587, support = 2.01, residual support = 7.65: O HA1 GLY 109 - HN GLY 109 14.286% * 64.1218% (0.73 10.0 1.68 9.01) = 64.122% kept O HA VAL 108 - HN GLY 109 14.286% * 35.3939% (0.34 10.0 2.64 5.28) = 35.394% kept HA LYS+ 102 - HN GLY 109 14.286% * 0.2395% (0.26 1.0 0.18 0.02) = 0.239% HA CYS 50 - HN GLY 109 14.286% * 0.0774% (0.74 1.0 0.02 0.02) = 0.077% HA TRP 49 - HN GLY 109 14.286% * 0.0685% (0.65 1.0 0.02 0.02) = 0.068% HA CYS 21 - HN GLY 109 14.286% * 0.0542% (0.52 1.0 0.02 0.02) = 0.054% HA ALA 47 - HN GLY 109 14.286% * 0.0447% (0.43 1.0 0.02 0.02) = 0.045% Peak 553 (7.59, 8.75, 122.21 ppm): 7 chemical-shift based assignments, quality = 0.884, support = 2.4, residual support = 6.09: HN LYS+ 111 - HN ALA 110 14.286% * 88.5363% (0.90 2.69 6.86) = 88.536% kept HN LEU 63 - HN ALA 110 14.286% * 6.1919% (0.92 0.18 0.02) = 6.192% kept HN ILE 56 - HN ALA 110 14.286% * 2.9809% (0.98 0.08 0.58) = 2.981% kept HD21 ASN 28 - HN ALA 110 14.286% * 1.1487% (0.31 0.10 0.02) = 1.149% kept HN ALA 84 - HN ALA 110 14.286% * 0.6572% (0.90 0.02 0.02) = 0.657% HE21 GLN 32 - HN ALA 110 14.286% * 0.3567% (0.49 0.02 0.02) = 0.357% HZ2 TRP 87 - HN ALA 110 14.286% * 0.1283% (0.18 0.02 0.02) = 0.128% Peak 554 (4.57, 8.75, 122.21 ppm): 6 chemical-shift based assignments, quality = 0.692, support = 1.7, residual support = 4.99: O HA1 GLY 109 - HN ALA 110 16.667% * 93.1071% (0.69 10.0 1.76 5.36) = 93.107% kept HA VAL 108 - HN ALA 110 16.667% * 6.5084% (0.80 1.0 1.05 0.02) = 6.508% kept HA ALA 47 - HN ALA 110 16.667% * 0.1385% (0.90 1.0 0.02 0.02) = 0.139% HA CYS 50 - HN ALA 110 16.667% * 0.1121% (0.73 1.0 0.02 0.02) = 0.112% HA TRP 49 - HN ALA 110 16.667% * 0.0813% (0.53 1.0 0.02 0.02) = 0.081% HA CYS 21 - HN ALA 110 16.667% * 0.0527% (0.34 1.0 0.02 0.02) = 0.053% Peak 555 (4.49, 8.75, 122.21 ppm): 5 chemical-shift based assignments, quality = 0.172, support = 2.68, residual support = 8.94: O HA ALA 110 - HN ALA 110 20.000% * 98.1886% (0.18 10.0 2.73 9.10) = 98.189% kept HA ALA 91 - HN ALA 110 20.000% * 0.5594% (1.00 1.0 0.02 0.02) = 0.559% HA TRP 27 - HN ALA 110 20.000% * 0.5304% (0.95 1.0 0.02 0.02) = 0.530% HA VAL 107 - HN ALA 110 20.000% * 0.5304% (0.95 1.0 0.02 0.02) = 0.530% HA PRO 52 - HN ALA 110 20.000% * 0.1912% (0.34 1.0 0.02 0.02) = 0.191% Peak 556 (8.49, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.982, support = 4.97, residual support = 28.0: T HN LYS+ 112 - HN LYS+ 111 20.000% * 96.7584% (0.99 10.00 5.12 28.95) = 96.758% kept HN MET 11 - HN LYS+ 111 20.000% * 2.5160% (0.90 1.00 0.57 0.02) = 2.516% kept HN LYS+ 74 - HN LYS+ 111 20.000% * 0.6911% (0.57 1.00 0.25 0.02) = 0.691% HN THR 46 - HN LYS+ 111 20.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.019% HN ASP- 78 - HN LYS+ 111 20.000% * 0.0151% (0.15 1.00 0.02 0.98) = 0.015% Peak 557 (8.75, 7.58, 125.75 ppm): 2 chemical-shift based assignments, quality = 0.996, support = 2.62, residual support = 6.69: T HN ALA 110 - HN LYS+ 111 50.000% * 95.7830% (1.00 10.00 2.69 6.86) = 95.783% kept HN PHE 45 - HN LYS+ 111 50.000% * 4.2170% (0.95 1.00 0.93 2.69) = 4.217% kept Peak 558 (6.86, 7.58, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.986, support = 2.46, residual support = 2.64: QD PHE 45 - HN LYS+ 111 33.333% * 97.8543% (1.00 2.51 2.69) = 97.854% kept HD2 HIS 122 - HN LYS+ 111 33.333% * 1.8798% (0.38 0.13 0.02) = 1.880% kept HE22 GLN 116 - HN LYS+ 111 33.333% * 0.2659% (0.34 0.02 0.02) = 0.266% Peak 559 (4.48, 7.58, 125.75 ppm): 6 chemical-shift based assignments, quality = 0.445, support = 2.68, residual support = 6.82: O HA ALA 110 - HN LYS+ 111 16.667% * 99.3312% (0.45 10.0 2.70 6.86) = 99.331% kept HA VAL 107 - HN LYS+ 111 16.667% * 0.2138% (0.97 1.0 0.02 0.02) = 0.214% HA ALA 91 - HN LYS+ 111 16.667% * 0.1922% (0.87 1.0 0.02 0.02) = 0.192% HA TRP 27 - HN LYS+ 111 16.667% * 0.1433% (0.65 1.0 0.02 0.02) = 0.143% HA GLN 90 - HN LYS+ 111 16.667% * 0.0756% (0.34 1.0 0.02 0.02) = 0.076% HA PHE 55 - HN LYS+ 111 16.667% * 0.0438% (0.20 1.0 0.02 0.02) = 0.044% Peak 560 (4.54, 8.49, 124.18 ppm): 3 chemical-shift based assignments, quality = 0.525, support = 6.84, residual support = 28.9: O HA LYS+ 111 - HN LYS+ 112 33.333% * 99.8075% (0.53 10.0 6.85 28.95) = 99.808% kept HA VAL 108 - HN LYS+ 112 33.333% * 0.1074% (0.57 1.0 0.02 0.02) = 0.107% HA ALA 47 - HN LYS+ 112 33.333% * 0.0851% (0.45 1.0 0.02 0.02) = 0.085% Peak 561 (8.17, 8.43, 117.70 ppm): 5 chemical-shift based assignments, quality = 0.802, support = 4.11, residual support = 18.2: T HN GLU- 114 - HN ASP- 113 20.000% * 93.5129% (0.81 10.00 4.30 19.43) = 93.513% kept HN GLN 116 - HN ASP- 113 20.000% * 6.3225% (0.76 1.00 1.43 0.68) = 6.323% kept HN THR 118 - HN ASP- 113 20.000% * 0.0639% (0.55 1.00 0.02 0.02) = 0.064% HN LEU 71 - HN ASP- 113 20.000% * 0.0600% (0.52 1.00 0.02 0.02) = 0.060% HN PHE 60 - HN ASP- 113 20.000% * 0.0406% (0.35 1.00 0.02 0.02) = 0.041% Peak 562 (8.43, 8.16, 121.97 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 4.3, residual support = 19.4: T HN ASP- 113 - HN GLU- 114 100.000% *100.0000% (1.00 10.00 4.30 19.43) = 100.000% kept Peak 563 (4.15, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.924, support = 4.04, residual support = 32.0: O HA GLU- 114 - HN GLU- 114 14.286% * 91.1110% (0.97 10.0 4.11 32.50) = 91.111% kept HA LEU 115 - HN GLU- 114 14.286% * 8.5779% (0.53 1.0 3.45 27.40) = 8.578% kept HA THR 26 - HN GLU- 114 14.286% * 0.0893% (0.95 1.0 0.02 0.02) = 0.089% HA1 GLY 101 - HN GLU- 114 14.286% * 0.0819% (0.87 1.0 0.02 0.02) = 0.082% HA ALA 34 - HN GLU- 114 14.286% * 0.0649% (0.69 1.0 0.02 0.02) = 0.065% HA ASN 28 - HN GLU- 114 14.286% * 0.0460% (0.49 1.0 0.02 0.02) = 0.046% HA CYS 53 - HN GLU- 114 14.286% * 0.0291% (0.31 1.0 0.02 0.02) = 0.029% Peak 564 (4.53, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 1.79, residual support = 2.16: HA LYS+ 111 - HN ASP- 113 25.000% * 88.5546% (0.74 1.95 2.41) = 88.555% kept HA PRO 52 - HN ASP- 113 25.000% * 10.1109% (0.29 0.57 0.27) = 10.111% kept HA VAL 108 - HN ASP- 113 25.000% * 1.1514% (0.21 0.09 0.02) = 1.151% kept HA ALA 47 - HN ASP- 113 25.000% * 0.1830% (0.15 0.02 0.02) = 0.183% Peak 565 (4.37, 8.43, 117.70 ppm): 7 chemical-shift based assignments, quality = 0.845, support = 3.3, residual support = 13.6: O HA ASP- 113 - HN ASP- 113 14.286% * 98.6205% (0.85 10.0 3.34 13.81) = 98.620% kept HA PHE 59 - HN ASP- 113 14.286% * 1.1132% (0.52 1.0 0.37 0.02) = 1.113% kept HA LYS+ 99 - HN ASP- 113 14.286% * 0.0791% (0.68 1.0 0.02 0.02) = 0.079% HA ASN 35 - HN ASP- 113 14.286% * 0.0639% (0.55 1.0 0.02 0.02) = 0.064% HA ILE 56 - HN ASP- 113 14.286% * 0.0599% (0.52 1.0 0.02 0.02) = 0.060% HA LEU 123 - HN ASP- 113 14.286% * 0.0481% (0.41 1.0 0.02 0.02) = 0.048% HA TRP 87 - HN ASP- 113 14.286% * 0.0153% (0.13 1.0 0.02 0.02) = 0.015% Peak 566 (8.18, 8.40, 122.87 ppm): 6 chemical-shift based assignments, quality = 0.938, support = 7.12, residual support = 54.8: T HN GLN 116 - HN LEU 115 16.667% * 81.5144% (0.99 10.00 7.80 62.57) = 81.514% kept HN GLU- 114 - HN LEU 115 16.667% * 13.9437% (0.65 1.00 5.24 27.40) = 13.944% kept HN THR 118 - HN LEU 115 16.667% * 2.9305% (0.95 1.00 0.75 0.14) = 2.931% kept HN PHE 60 - HN LEU 115 16.667% * 1.5757% (0.76 1.00 0.50 0.02) = 1.576% kept HN LEU 71 - HN LEU 115 16.667% * 0.0229% (0.28 1.00 0.02 0.02) = 0.023% HN GLU- 15 - HN LEU 115 16.667% * 0.0127% (0.15 1.00 0.02 0.02) = 0.013% Peak 567 (8.39, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 7.79, residual support = 62.5: T HN LEU 115 - HN GLN 116 33.333% * 99.8619% (0.98 10.00 7.80 62.57) = 99.862% kept HN PHE 97 - HN GLN 116 33.333% * 0.0999% (0.98 1.00 0.02 0.02) = 0.100% HN ALA 12 - HN GLN 116 33.333% * 0.0382% (0.38 1.00 0.02 0.02) = 0.038% Peak 568 (8.67, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.956, support = 4.54, residual support = 23.3: T HN SER 117 - HN GLN 116 33.333% * 97.2232% (0.97 10.00 4.66 23.94) = 97.223% kept HN GLY 16 - HN GLN 116 33.333% * 2.1743% (0.80 1.00 0.54 0.02) = 2.174% kept HN SER 82 - HN GLN 116 33.333% * 0.6025% (0.20 1.00 0.60 0.02) = 0.603% Peak 569 (8.18, 8.66, 115.11 ppm): 6 chemical-shift based assignments, quality = 0.954, support = 3.33, residual support = 13.0: T HN GLN 116 - HN SER 117 16.667% * 47.4461% (0.99 10.00 4.66 23.94) = 47.446% kept T HN THR 118 - HN SER 117 16.667% * 45.2829% (0.95 10.00 2.41 3.54) = 45.283% kept T HN PHE 60 - HN SER 117 16.667% * 7.2193% (0.76 10.00 0.39 0.02) = 7.219% kept HN GLU- 114 - HN SER 117 16.667% * 0.0310% (0.65 1.00 0.02 0.13) = 0.031% HN LEU 71 - HN SER 117 16.667% * 0.0133% (0.28 1.00 0.02 0.02) = 0.013% HN GLU- 15 - HN SER 117 16.667% * 0.0074% (0.15 1.00 0.02 0.02) = 0.007% Peak 570 (6.84, 7.41, 111.00 ppm): 4 chemical-shift based assignments, quality = 0.944, support = 2.01, residual support = 89.1: O HE22 GLN 116 - HE21 GLN 116 25.000% * 99.8133% (0.95 10.0 2.01 89.23) = 99.813% kept HD2 HIS 122 - HE21 GLN 116 25.000% * 0.1018% (0.96 1.0 0.02 0.02) = 0.102% QD PHE 45 - HE21 GLN 116 25.000% * 0.0555% (0.53 1.0 0.02 0.02) = 0.056% HE22 GLN 17 - HE21 GLN 116 25.000% * 0.0293% (0.28 1.0 0.02 0.02) = 0.029% Peak 571 (7.42, 6.83, 111.00 ppm): 5 chemical-shift based assignments, quality = 0.895, support = 2.01, residual support = 89.0: O T HE21 GLN 116 - HE22 GLN 116 20.000% * 99.7477% (0.90 10.0 10.00 2.01 89.23) = 99.748% kept HN ALA 120 - HE22 GLN 116 20.000% * 0.1090% (0.98 1.0 1.00 0.02 0.02) = 0.109% HN ALA 57 - HE22 GLN 116 20.000% * 0.0929% (0.84 1.0 1.00 0.02 0.02) = 0.093% HE21 GLN 90 - HE22 GLN 116 20.000% * 0.0309% (0.28 1.0 1.00 0.02 0.02) = 0.031% HN ALA 124 - HE22 GLN 116 20.000% * 0.0195% (0.18 1.0 1.00 0.02 0.02) = 0.019% Peak 572 (4.37, 8.17, 116.99 ppm): 7 chemical-shift based assignments, quality = 0.81, support = 0.919, residual support = 0.38: HA ASP- 113 - HN GLN 116 14.286% * 46.4215% (1.00 1.38 0.68) = 46.421% kept HA LYS+ 99 - HN GLN 116 14.286% * 13.8271% (0.80 0.51 0.02) = 13.827% kept HA ILE 56 - HN GLN 116 14.286% * 13.3488% (0.61 0.65 0.22) = 13.349% kept HA PHE 59 - HN GLN 116 14.286% * 11.0259% (0.61 0.54 0.25) = 11.026% kept HA ASN 35 - HN GLN 116 14.286% * 8.8808% (0.65 0.41 0.02) = 8.881% kept HA LEU 123 - HN GLN 116 14.286% * 6.3917% (0.49 0.39 0.02) = 6.392% kept HA TRP 87 - HN GLN 116 14.286% * 0.1041% (0.15 0.02 0.02) = 0.104% Peak 573 (4.01, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 0.995, support = 5.89, residual support = 88.8: O HA GLN 116 - HN GLN 116 11.111% * 99.5202% (1.00 10.0 5.92 89.23) = 99.520% kept HA VAL 70 - HN GLN 116 11.111% * 0.0995% (1.00 1.0 0.02 0.02) = 0.100% HA LYS+ 33 - HN GLN 116 11.111% * 0.0863% (0.87 1.0 0.02 0.02) = 0.086% HA GLU- 29 - HN GLN 116 11.111% * 0.0723% (0.73 1.0 0.02 0.02) = 0.072% HA VAL 18 - HN GLN 116 11.111% * 0.0684% (0.69 1.0 0.02 0.02) = 0.068% HB2 SER 82 - HN GLN 116 11.111% * 0.0604% (0.61 1.0 0.02 0.02) = 0.060% HB2 SER 37 - HN GLN 116 11.111% * 0.0484% (0.49 1.0 0.02 0.02) = 0.048% HA SER 48 - HN GLN 116 11.111% * 0.0248% (0.25 1.0 0.02 0.02) = 0.025% HA1 GLY 16 - HN GLN 116 11.111% * 0.0197% (0.20 1.0 0.02 0.02) = 0.020% Peak 574 (4.13, 8.40, 122.87 ppm): 9 chemical-shift based assignments, quality = 0.86, support = 5.95, residual support = 113.6: O HA LEU 115 - HN LEU 115 11.111% * 59.1174% (1.00 10.0 6.93 174.33) = 59.117% kept O HA GLU- 114 - HN LEU 115 11.111% * 38.3284% (0.65 10.0 4.78 27.40) = 38.328% kept HA ALA 34 - HN LEU 115 11.111% * 2.3493% (0.95 1.0 0.84 2.18) = 2.349% kept HA ASN 28 - HN LEU 115 11.111% * 0.0592% (1.00 1.0 0.02 0.91) = 0.059% HA1 GLY 101 - HN LEU 115 11.111% * 0.0474% (0.80 1.0 0.02 0.02) = 0.047% HA ARG+ 54 - HN LEU 115 11.111% * 0.0383% (0.65 1.0 0.02 0.64) = 0.038% HA ALA 124 - HN LEU 115 11.111% * 0.0312% (0.53 1.0 0.02 0.02) = 0.031% HA THR 26 - HN LEU 115 11.111% * 0.0183% (0.31 1.0 0.02 0.02) = 0.018% HA LYS+ 81 - HN LEU 115 11.111% * 0.0104% (0.18 1.0 0.02 0.15) = 0.010% Peak 575 (4.22, 8.66, 115.11 ppm): 4 chemical-shift based assignments, quality = 0.383, support = 3.38, residual support = 13.4: O HA SER 117 - HN SER 117 25.000% * 97.3657% (0.38 10.0 3.47 13.81) = 97.366% kept HB THR 26 - HN SER 117 25.000% * 2.2726% (0.76 1.0 0.23 0.02) = 2.273% kept HA ASP- 62 - HN SER 117 25.000% * 0.2454% (0.95 1.0 0.02 0.02) = 0.245% HA SER 82 - HN SER 117 25.000% * 0.1163% (0.45 1.0 0.02 0.02) = 0.116% Peak 576 (7.91, 7.43, 118.69 ppm): 4 chemical-shift based assignments, quality = 0.805, support = 4.17, residual support = 31.5: T HN ILE 119 - HN ALA 120 25.000% * 87.1242% (0.83 10.00 4.72 36.13) = 87.124% kept T HN CYS 21 - HN ALA 120 25.000% * 6.6163% (0.41 10.00 0.30 0.02) = 6.616% kept HN ILE 89 - HN ALA 120 25.000% * 3.2138% (0.92 1.00 0.66 0.02) = 3.214% kept HN SER 37 - HN ALA 120 25.000% * 3.0458% (0.89 1.00 0.65 0.02) = 3.046% kept Peak 577 (7.23, 7.51, 116.39 ppm): 4 chemical-shift based assignments, quality = 0.798, support = 4.68, residual support = 37.7: HN HIS 122 - HN LYS+ 121 25.000% * 87.3386% (0.80 5.25 43.10) = 87.339% kept HH2 TRP 87 - HN LYS+ 121 25.000% * 12.3765% (0.79 0.75 0.43) = 12.377% kept HN PHE 59 - HN LYS+ 121 25.000% * 0.2019% (0.49 0.02 0.02) = 0.202% QE PHE 59 - HN LYS+ 121 25.000% * 0.0830% (0.20 0.02 0.02) = 0.083% Peak 578 (7.47, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.24, support = 4.85, residual support = 23.1: HN LEU 123 - HN HIS 122 25.000% * 90.1464% (0.26 5.25 25.62) = 90.146% kept HN ALA 124 - HN HIS 122 25.000% * 8.1210% (0.09 1.38 0.02) = 8.121% kept HZ2 TRP 49 - HN HIS 122 25.000% * 1.1203% (0.11 0.15 0.02) = 1.120% kept HE21 GLN 17 - HN HIS 122 25.000% * 0.6124% (0.12 0.08 0.02) = 0.612% Peak 579 (7.24, 7.46, 121.46 ppm): 4 chemical-shift based assignments, quality = 0.859, support = 5.2, residual support = 25.4: HN HIS 122 - HN LEU 123 25.000% * 99.0335% (0.87 5.25 25.62) = 99.033% kept HN PHE 59 - HN LEU 123 25.000% * 0.3898% (0.90 0.02 0.02) = 0.390% HH2 TRP 87 - HN LEU 123 25.000% * 0.3480% (0.80 0.02 0.02) = 0.348% QE PHE 59 - HN LEU 123 25.000% * 0.2287% (0.53 0.02 0.02) = 0.229% Peak 580 (4.38, 7.45, 128.80 ppm): 9 chemical-shift based assignments, quality = 0.993, support = 3.84, residual support = 11.0: O HA LEU 123 - HN ALA 124 11.111% * 99.5133% (1.00 10.0 3.86 11.04) = 99.513% kept HA ILE 56 - HN ALA 124 11.111% * 0.0989% (0.99 1.0 0.02 0.02) = 0.099% HA ASN 35 - HN ALA 124 11.111% * 0.0978% (0.98 1.0 0.02 0.02) = 0.098% HA LYS+ 99 - HN ALA 124 11.111% * 0.0894% (0.90 1.0 0.02 0.02) = 0.089% HA ASP- 113 - HN ALA 124 11.111% * 0.0565% (0.57 1.0 0.02 0.02) = 0.056% HA LEU 40 - HN ALA 124 11.111% * 0.0485% (0.49 1.0 0.02 0.02) = 0.049% HA PRO 58 - HN ALA 124 11.111% * 0.0340% (0.34 1.0 0.02 0.02) = 0.034% HA SER 13 - HN ALA 124 11.111% * 0.0308% (0.31 1.0 0.02 0.02) = 0.031% HA GLU- 15 - HN ALA 124 11.111% * 0.0308% (0.31 1.0 0.02 0.02) = 0.031% Peak 581 (4.11, 7.45, 128.80 ppm): 8 chemical-shift based assignments, quality = 0.993, support = 1.65, residual support = 7.67: O HA ALA 124 - HN ALA 124 12.500% * 99.5334% (1.00 10.0 1.66 7.70) = 99.533% kept HA ARG+ 54 - HN ALA 124 12.500% * 0.1163% (0.97 1.0 0.02 0.02) = 0.116% HA LYS+ 81 - HN ALA 124 12.500% * 0.0965% (0.80 1.0 0.02 0.02) = 0.097% HA GLU- 36 - HN ALA 124 12.500% * 0.0828% (0.69 1.0 0.02 0.02) = 0.083% HA ASN 28 - HN ALA 124 12.500% * 0.0587% (0.49 1.0 0.02 0.02) = 0.059% HA LEU 115 - HN ALA 124 12.500% * 0.0540% (0.45 1.0 0.02 0.02) = 0.054% HA ALA 34 - HN ALA 124 12.500% * 0.0372% (0.31 1.0 0.02 0.02) = 0.037% HA1 GLY 101 - HN ALA 124 12.500% * 0.0211% (0.18 1.0 0.02 0.02) = 0.021% Peak 582 (4.88, 7.46, 121.46 ppm): 4 chemical-shift based assignments, quality = 0.999, support = 4.5, residual support = 25.6: O HA HIS 122 - HN LEU 123 25.000% * 99.8702% (1.00 10.0 4.50 25.62) = 99.870% kept HA VAL 41 - HN LEU 123 25.000% * 0.0800% (0.80 1.0 0.02 0.50) = 0.080% HA PHE 45 - HN LEU 123 25.000% * 0.0249% (0.25 1.0 0.02 0.02) = 0.025% HA MET 92 - HN LEU 123 25.000% * 0.0249% (0.25 1.0 0.02 0.02) = 0.025% Peak 583 (4.38, 7.46, 121.46 ppm): 9 chemical-shift based assignments, quality = 0.99, support = 5.72, residual support = 183.2: O HA LEU 123 - HN LEU 123 11.111% * 99.2013% (1.00 10.0 5.76 184.71) = 99.201% kept HA ASN 35 - HN LEU 123 11.111% * 0.4110% (0.98 1.0 0.08 0.02) = 0.411% HA ILE 56 - HN LEU 123 11.111% * 0.0985% (0.99 1.0 0.02 0.02) = 0.099% HA LYS+ 99 - HN LEU 123 11.111% * 0.0892% (0.90 1.0 0.02 0.02) = 0.089% HA ASP- 113 - HN LEU 123 11.111% * 0.0563% (0.57 1.0 0.02 0.02) = 0.056% HA LEU 40 - HN LEU 123 11.111% * 0.0484% (0.49 1.0 0.02 0.48) = 0.048% HA PRO 58 - HN LEU 123 11.111% * 0.0339% (0.34 1.0 0.02 0.02) = 0.034% HA SER 13 - HN LEU 123 11.111% * 0.0307% (0.31 1.0 0.02 0.02) = 0.031% HA GLU- 15 - HN LEU 123 11.111% * 0.0307% (0.31 1.0 0.02 0.02) = 0.031% Peak 584 (6.81, 7.24, 114.00 ppm): 5 chemical-shift based assignments, quality = 0.116, support = 5.18, residual support = 56.7: HD2 HIS 122 - HN HIS 122 20.000% * 93.7327% (0.11 5.52 60.52) = 93.733% kept HE22 GLN 17 - HN HIS 122 20.000% * 4.0966% (0.35 0.08 0.02) = 4.097% kept HE22 GLN 32 - HN HIS 122 20.000% * 0.9544% (0.31 0.02 0.02) = 0.954% HE22 GLN 90 - HN HIS 122 20.000% * 0.8409% (0.27 0.02 0.02) = 0.841% HE22 GLN 116 - HN HIS 122 20.000% * 0.3753% (0.12 0.02 0.02) = 0.375% Peak 585 (4.88, 7.24, 114.00 ppm): 3 chemical-shift based assignments, quality = 0.295, support = 4.47, residual support = 60.4: O HA HIS 122 - HN HIS 122 33.333% * 99.8131% (0.30 10.0 4.48 60.52) = 99.813% kept HA VAL 41 - HN HIS 122 33.333% * 0.1192% (0.35 1.0 0.02 0.02) = 0.119% HA PHE 45 - HN HIS 122 33.333% * 0.0677% (0.20 1.0 0.02 0.02) = 0.068% Peak 588 (3.95, 7.51, 116.39 ppm): 12 chemical-shift based assignments, quality = 0.66, support = 4.05, residual support = 105.0: O HA ALA 120 - HN LYS+ 121 8.333% * 61.1842% (0.77 10.0 2.71 6.30) = 61.184% kept O HA LYS+ 121 - HN LYS+ 121 8.333% * 38.4533% (0.49 10.0 6.21 263.05) = 38.453% kept QB SER 85 - HN LYS+ 121 8.333% * 0.0600% (0.76 1.0 0.02 0.02) = 0.060% HA2 GLY 16 - HN LYS+ 121 8.333% * 0.0600% (0.76 1.0 0.02 0.02) = 0.060% HA LYS+ 65 - HN LYS+ 121 8.333% * 0.0569% (0.72 1.0 0.02 0.02) = 0.057% QB SER 48 - HN LYS+ 121 8.333% * 0.0508% (0.64 1.0 0.02 0.02) = 0.051% HB THR 94 - HN LYS+ 121 8.333% * 0.0435% (0.55 1.0 0.02 0.02) = 0.044% HA2 GLY 51 - HN LYS+ 121 8.333% * 0.0334% (0.42 1.0 0.02 0.02) = 0.033% HD2 PRO 52 - HN LYS+ 121 8.333% * 0.0196% (0.25 1.0 0.02 0.02) = 0.020% QB SER 117 - HN LYS+ 121 8.333% * 0.0176% (0.22 1.0 0.02 0.02) = 0.018% HA GLN 32 - HN LYS+ 121 8.333% * 0.0111% (0.14 1.0 0.02 0.02) = 0.011% HA ALA 88 - HN LYS+ 121 8.333% * 0.0098% (0.12 1.0 0.02 0.02) = 0.010% Peak 589 (3.96, 7.43, 118.69 ppm): 13 chemical-shift based assignments, quality = 0.706, support = 3.44, residual support = 10.2: O HA ALA 120 - HN ALA 120 7.692% * 92.1554% (0.74 10.0 3.48 10.57) = 92.155% kept HA LYS+ 121 - HN ALA 120 7.692% * 7.1791% (0.35 1.0 3.32 6.30) = 7.179% kept HA LYS+ 65 - HN ALA 120 7.692% * 0.1148% (0.92 1.0 0.02 0.02) = 0.115% QB SER 85 - HN ALA 120 7.692% * 0.1148% (0.92 1.0 0.02 0.02) = 0.115% HA2 GLY 16 - HN ALA 120 7.692% * 0.1148% (0.92 1.0 0.02 0.02) = 0.115% QB SER 48 - HN ALA 120 7.692% * 0.0652% (0.52 1.0 0.02 0.02) = 0.065% HD2 PRO 52 - HN ALA 120 7.692% * 0.0606% (0.49 1.0 0.02 0.02) = 0.061% HB THR 94 - HN ALA 120 7.692% * 0.0516% (0.41 1.0 0.02 0.02) = 0.052% HA GLN 32 - HN ALA 120 7.692% * 0.0393% (0.31 1.0 0.02 0.02) = 0.039% HA2 GLY 51 - HN ALA 120 7.692% * 0.0355% (0.28 1.0 0.02 0.02) = 0.036% HA ALA 88 - HN ALA 120 7.692% * 0.0355% (0.28 1.0 0.02 0.02) = 0.036% HA SER 48 - HN ALA 120 7.692% * 0.0178% (0.14 1.0 0.02 0.02) = 0.018% QB SER 117 - HN ALA 120 7.692% * 0.0156% (0.12 1.0 0.02 1.99) = 0.016% Peak 592 (1.67, 7.45, 128.80 ppm): 11 chemical-shift based assignments, quality = 0.736, support = 3.68, residual support = 10.3: HB2 LEU 123 - HN ALA 124 9.091% * 93.5286% (0.76 3.93 11.04) = 93.529% kept HB2 LYS+ 121 - HN ALA 124 9.091% * 2.9861% (0.73 0.13 0.02) = 2.986% kept QD LYS+ 102 - HN ALA 124 9.091% * 0.5886% (0.95 0.02 0.02) = 0.589% QD LYS+ 38 - HN ALA 124 9.091% * 0.5886% (0.95 0.02 0.02) = 0.589% HB VAL 83 - HN ALA 124 9.091% * 0.5197% (0.84 0.02 0.02) = 0.520% HG3 PRO 93 - HN ALA 124 9.091% * 0.4982% (0.80 0.02 0.02) = 0.498% QD LYS+ 65 - HN ALA 124 9.091% * 0.4755% (0.76 0.02 0.02) = 0.476% HD2 LYS+ 111 - HN ALA 124 9.091% * 0.3029% (0.49 0.02 0.02) = 0.303% HB3 MET 92 - HN ALA 124 9.091% * 0.2335% (0.38 0.02 0.02) = 0.234% HB2 LEU 73 - HN ALA 124 9.091% * 0.1551% (0.25 0.02 0.02) = 0.155% HD2 LYS+ 74 - HN ALA 124 9.091% * 0.1231% (0.20 0.02 0.02) = 0.123% Peak 593 (1.36, 7.45, 128.80 ppm): 16 chemical-shift based assignments, quality = 0.645, support = 1.59, residual support = 7.35: O QB ALA 124 - HN ALA 124 6.250% * 95.4163% (0.65 10.0 1.66 7.70) = 95.416% kept QB ALA 84 - HN ALA 124 6.250% * 3.2051% (0.87 1.0 0.41 0.02) = 3.205% kept HB3 PRO 93 - HN ALA 124 6.250% * 0.1598% (0.90 1.0 0.02 0.02) = 0.160% HG3 LYS+ 106 - HN ALA 124 6.250% * 0.1546% (0.87 1.0 0.02 0.02) = 0.155% HG LEU 98 - HN ALA 124 6.250% * 0.1362% (0.76 1.0 0.02 0.02) = 0.136% HB2 LYS+ 112 - HN ALA 124 6.250% * 0.1362% (0.76 1.0 0.02 0.02) = 0.136% HG3 LYS+ 102 - HN ALA 124 6.250% * 0.1224% (0.69 1.0 0.02 0.02) = 0.122% HB3 LEU 73 - HN ALA 124 6.250% * 0.1153% (0.65 1.0 0.02 0.02) = 0.115% HB VAL 42 - HN ALA 124 6.250% * 0.1009% (0.57 1.0 0.02 0.02) = 0.101% HG3 LYS+ 65 - HN ALA 124 6.250% * 0.1009% (0.57 1.0 0.02 0.02) = 0.101% HG3 LYS+ 33 - HN ALA 124 6.250% * 0.0867% (0.49 1.0 0.02 0.02) = 0.087% HB3 ASP- 44 - HN ALA 124 6.250% * 0.0867% (0.49 1.0 0.02 0.02) = 0.087% HB2 LEU 63 - HN ALA 124 6.250% * 0.0669% (0.38 1.0 0.02 0.02) = 0.067% HB3 LEU 80 - HN ALA 124 6.250% * 0.0495% (0.28 1.0 0.02 0.02) = 0.050% QB ALA 12 - HN ALA 124 6.250% * 0.0312% (0.18 1.0 0.02 0.02) = 0.031% HB2 LEU 31 - HN ALA 124 6.250% * 0.0312% (0.18 1.0 0.02 0.02) = 0.031% Peak 594 (3.95, 7.46, 121.46 ppm): 10 chemical-shift based assignments, quality = 0.873, support = 2.53, residual support = 3.8: HA ALA 120 - HN LEU 123 10.000% * 39.7674% (0.99 3.97 7.86) = 39.767% kept HA LYS+ 121 - HN LEU 123 10.000% * 19.7997% (0.84 2.35 1.91) = 19.800% kept HA2 GLY 16 - HN LEU 123 10.000% * 10.8685% (0.76 1.41 1.09) = 10.869% kept QB SER 85 - HN LEU 123 10.000% * 10.4619% (0.76 1.35 0.95) = 10.462% kept QB SER 48 - HN LEU 123 10.000% * 9.7792% (0.97 1.00 0.21) = 9.779% kept HA LYS+ 65 - HN LEU 123 10.000% * 8.2311% (0.69 1.19 0.67) = 8.231% kept QB SER 117 - HN LEU 123 10.000% * 0.7252% (0.49 0.15 0.02) = 0.725% HB THR 94 - HN LEU 123 10.000% * 0.1812% (0.90 0.02 0.02) = 0.181% HA2 GLY 51 - HN LEU 123 10.000% * 0.1545% (0.76 0.02 0.02) = 0.154% HD2 PRO 52 - HN LEU 123 10.000% * 0.0312% (0.15 0.02 0.02) = 0.031% Peak 595 (2.76, 7.46, 121.46 ppm): 5 chemical-shift based assignments, quality = 0.952, support = 4.38, residual support = 21.8: HB3 HIS 122 - HN LEU 123 20.000% * 83.8804% (0.99 4.99 25.62) = 83.880% kept QE LYS+ 121 - HN LEU 123 20.000% * 15.8145% (0.76 1.22 1.91) = 15.814% kept HB3 ASP- 78 - HN LEU 123 20.000% * 0.1650% (0.49 0.02 0.02) = 0.165% HG2 GLN 30 - HN LEU 123 20.000% * 0.0943% (0.28 0.02 2.77) = 0.094% HB3 ASN 28 - HN LEU 123 20.000% * 0.0459% (0.14 0.02 0.02) = 0.046% Peak 596 (1.85, 7.46, 121.46 ppm): 14 chemical-shift based assignments, quality = 0.743, support = 5.1, residual support = 174.9: HG LEU 123 - HN LEU 123 7.143% * 94.6957% (0.76 5.38 184.71) = 94.696% kept HB ILE 103 - HN LEU 123 7.143% * 2.3072% (0.84 0.12 0.02) = 2.307% kept HG3 PRO 68 - HN LEU 123 7.143% * 0.3996% (0.87 0.02 0.02) = 0.400% HG2 ARG+ 54 - HN LEU 123 7.143% * 0.3689% (0.80 0.02 0.02) = 0.369% HB3 ASP- 105 - HN LEU 123 7.143% * 0.3521% (0.76 0.02 0.02) = 0.352% HB3 PRO 52 - HN LEU 123 7.143% * 0.3521% (0.76 0.02 0.02) = 0.352% QB LYS+ 33 - HN LEU 123 7.143% * 0.2980% (0.65 0.02 0.02) = 0.298% HB3 GLN 90 - HN LEU 123 7.143% * 0.2608% (0.57 0.02 0.02) = 0.261% HG12 ILE 103 - HN LEU 123 7.143% * 0.2242% (0.49 0.02 0.02) = 0.224% QB LYS+ 81 - HN LEU 123 7.143% * 0.2242% (0.49 0.02 0.02) = 0.224% QB LYS+ 106 - HN LEU 123 7.143% * 0.2065% (0.45 0.02 0.02) = 0.207% HB VAL 41 - HN LEU 123 7.143% * 0.1571% (0.34 0.02 0.50) = 0.157% QB LYS+ 66 - HN LEU 123 7.143% * 0.0912% (0.20 0.02 0.02) = 0.091% HB ILE 56 - HN LEU 123 7.143% * 0.0623% (0.14 0.02 0.02) = 0.062% Peak 597 (1.67, 7.46, 121.46 ppm): 11 chemical-shift based assignments, quality = 0.754, support = 5.6, residual support = 159.0: O HB2 LEU 123 - HN LEU 123 9.091% * 85.9541% (0.76 10.0 6.00 184.71) = 85.954% kept HB2 LYS+ 121 - HN LEU 123 9.091% * 13.4159% (0.73 1.0 3.29 1.91) = 13.416% kept QD LYS+ 102 - HN LEU 123 9.091% * 0.1064% (0.95 1.0 0.02 0.02) = 0.106% QD LYS+ 38 - HN LEU 123 9.091% * 0.1064% (0.95 1.0 0.02 0.02) = 0.106% HB VAL 83 - HN LEU 123 9.091% * 0.0939% (0.84 1.0 0.02 0.02) = 0.094% HG3 PRO 93 - HN LEU 123 9.091% * 0.0901% (0.80 1.0 0.02 0.02) = 0.090% QD LYS+ 65 - HN LEU 123 9.091% * 0.0860% (0.76 1.0 0.02 0.67) = 0.086% HD2 LYS+ 111 - HN LEU 123 9.091% * 0.0547% (0.49 1.0 0.02 0.02) = 0.055% HB3 MET 92 - HN LEU 123 9.091% * 0.0422% (0.38 1.0 0.02 0.02) = 0.042% HB2 LEU 73 - HN LEU 123 9.091% * 0.0280% (0.25 1.0 0.02 0.02) = 0.028% HD2 LYS+ 74 - HN LEU 123 9.091% * 0.0223% (0.20 1.0 0.02 0.02) = 0.022% Peak 598 (0.85, 7.46, 121.46 ppm): 7 chemical-shift based assignments, quality = 0.793, support = 5.28, residual support = 161.8: QD1 LEU 123 - HN LEU 123 14.286% * 74.5332% (0.90 5.97 184.71) = 74.533% kept QD2 LEU 123 - HN LEU 123 14.286% * 13.0838% (0.15 6.09 184.71) = 13.084% kept HB3 LEU 104 - HN LEU 123 14.286% * 4.9254% (0.99 0.36 0.02) = 4.925% kept QD1 LEU 71 - HN LEU 123 14.286% * 3.1446% (0.90 0.25 0.02) = 3.145% kept QG1 VAL 70 - HN LEU 123 14.286% * 2.4029% (0.69 0.25 0.02) = 2.403% kept QG1 VAL 18 - HN LEU 123 14.286% * 1.8671% (0.57 0.24 0.02) = 1.867% kept HB3 LEU 63 - HN LEU 123 14.286% * 0.0430% (0.15 0.02 0.02) = 0.043% Peak 601 (3.96, 7.24, 114.00 ppm): 12 chemical-shift based assignments, quality = 0.244, support = 5.43, residual support = 28.7: O HA LYS+ 121 - HN HIS 122 8.333% * 66.2182% (0.20 10.0 6.69 43.10) = 66.218% kept HA ALA 120 - HN HIS 122 8.333% * 22.9210% (0.33 1.0 4.14 0.54) = 22.921% kept HA2 GLY 16 - HN HIS 122 8.333% * 3.2966% (0.34 1.0 0.58 0.02) = 3.297% kept QB SER 85 - HN HIS 122 8.333% * 3.2263% (0.34 1.0 0.57 0.02) = 3.226% kept HA LYS+ 65 - HN HIS 122 8.333% * 2.7672% (0.33 1.0 0.51 0.02) = 2.767% kept QB SER 48 - HN HIS 122 8.333% * 1.3254% (0.27 1.0 0.30 0.02) = 1.325% kept HB THR 94 - HN HIS 122 8.333% * 0.0757% (0.23 1.0 0.02 0.02) = 0.076% HA2 GLY 51 - HN HIS 122 8.333% * 0.0569% (0.17 1.0 0.02 0.02) = 0.057% HD2 PRO 52 - HN HIS 122 8.333% * 0.0399% (0.12 1.0 0.02 0.02) = 0.040% QB SER 117 - HN HIS 122 8.333% * 0.0292% (0.09 1.0 0.02 0.02) = 0.029% HA GLN 32 - HN HIS 122 8.333% * 0.0231% (0.07 1.0 0.02 0.02) = 0.023% HA ALA 88 - HN HIS 122 8.333% * 0.0205% (0.06 1.0 0.02 0.02) = 0.020% Peak 602 (3.70, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.236, support = 3.63, residual support = 3.21: HA ILE 119 - HN HIS 122 14.286% * 42.3371% (0.27 3.86 3.63) = 42.337% kept HA THR 118 - HN HIS 122 14.286% * 39.8785% (0.21 4.59 4.16) = 39.878% kept HB2 TRP 49 - HN HIS 122 14.286% * 9.7622% (0.24 0.99 0.02) = 9.762% kept HA ALA 84 - HN HIS 122 14.286% * 7.0148% (0.17 1.01 0.14) = 7.015% kept HA VAL 75 - HN HIS 122 14.286% * 0.8392% (0.19 0.11 1.47) = 0.839% HA2 GLY 109 - HN HIS 122 14.286% * 0.0885% (0.11 0.02 0.02) = 0.088% HD3 PRO 58 - HN HIS 122 14.286% * 0.0797% (0.10 0.02 0.02) = 0.080% Peak 603 (3.47, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.11, support = 4.19, residual support = 59.7: O HB2 HIS 122 - HN HIS 122 25.000% * 98.6323% (0.11 10.0 4.25 60.52) = 98.632% kept HA LYS+ 112 - HN HIS 122 25.000% * 1.1436% (0.20 1.0 0.13 0.02) = 1.144% kept HB2 HIS 22 - HN HIS 122 25.000% * 0.1681% (0.19 1.0 0.02 0.02) = 0.168% HA LEU 63 - HN HIS 122 25.000% * 0.0560% (0.06 1.0 0.02 0.02) = 0.056% Peak 604 (2.76, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.307, support = 5.95, residual support = 57.4: O HB3 HIS 122 - HN HIS 122 25.000% * 84.2832% (0.33 10.0 6.11 60.52) = 84.283% kept QE LYS+ 121 - HN HIS 122 25.000% * 14.8830% (0.21 1.0 5.38 43.10) = 14.883% kept HG2 GLN 30 - HN HIS 122 25.000% * 0.7747% (0.06 1.0 0.97 0.02) = 0.775% HB3 ASP- 78 - HN HIS 122 25.000% * 0.0591% (0.23 1.0 0.02 0.02) = 0.059% Peak 605 (1.66, 7.24, 114.00 ppm): 12 chemical-shift based assignments, quality = 0.285, support = 6.11, residual support = 37.7: HB2 LYS+ 121 - HN HIS 122 8.333% * 71.3991% (0.33 6.70 43.10) = 71.399% kept HB2 LEU 123 - HN HIS 122 8.333% * 27.0112% (0.17 4.92 25.62) = 27.011% kept QB ALA 57 - HN HIS 122 8.333% * 0.4199% (0.06 0.21 0.02) = 0.420% HB VAL 83 - HN HIS 122 8.333% * 0.2234% (0.35 0.02 0.02) = 0.223% QD LYS+ 38 - HN HIS 122 8.333% * 0.2234% (0.35 0.02 0.02) = 0.223% QD LYS+ 65 - HN HIS 122 8.333% * 0.2175% (0.34 0.02 0.02) = 0.218% QD LYS+ 102 - HN HIS 122 8.333% * 0.1637% (0.26 0.02 0.02) = 0.164% HG3 PRO 93 - HN HIS 122 8.333% * 0.1186% (0.19 0.02 0.02) = 0.119% HD2 LYS+ 74 - HN HIS 122 8.333% * 0.0927% (0.15 0.02 0.02) = 0.093% HD2 LYS+ 111 - HN HIS 122 8.333% * 0.0562% (0.09 0.02 0.02) = 0.056% HB3 MET 92 - HN HIS 122 8.333% * 0.0395% (0.06 0.02 0.02) = 0.039% HD3 LYS+ 111 - HN HIS 122 8.333% * 0.0348% (0.05 0.02 0.02) = 0.035% Peak 606 (1.52, 7.24, 114.00 ppm): 9 chemical-shift based assignments, quality = 0.279, support = 5.12, residual support = 38.0: HB3 LYS+ 121 - HN HIS 122 11.111% * 59.6428% (0.35 5.50 43.10) = 59.643% kept HD2 LYS+ 121 - HN HIS 122 11.111% * 28.4187% (0.15 6.24 43.10) = 28.419% kept HG LEU 104 - HN HIS 122 11.111% * 8.4485% (0.35 0.78 0.59) = 8.448% kept QG2 THR 26 - HN HIS 122 11.111% * 1.4793% (0.10 0.48 0.02) = 1.479% kept HB3 LYS+ 111 - HN HIS 122 11.111% * 0.9128% (0.33 0.09 0.02) = 0.913% HD3 LYS+ 74 - HN HIS 122 11.111% * 0.7835% (0.32 0.08 0.02) = 0.783% QD LYS+ 66 - HN HIS 122 11.111% * 0.1773% (0.28 0.02 0.02) = 0.177% HG2 LYS+ 65 - HN HIS 122 11.111% * 0.0755% (0.12 0.02 0.02) = 0.076% HG2 LYS+ 33 - HN HIS 122 11.111% * 0.0616% (0.10 0.02 0.02) = 0.062% Peak 607 (0.86, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.303, support = 4.01, residual support = 20.6: QD1 LEU 123 - HN HIS 122 14.286% * 80.2040% (0.31 4.90 25.62) = 80.204% kept QG1 VAL 70 - HN HIS 122 14.286% * 7.7693% (0.35 0.42 0.02) = 7.769% kept QD1 LEU 71 - HN HIS 122 14.286% * 7.4258% (0.31 0.45 0.45) = 7.426% kept HB3 LEU 104 - HN HIS 122 14.286% * 3.9145% (0.19 0.39 0.59) = 3.915% kept QG1 VAL 18 - HN HIS 122 14.286% * 0.3763% (0.35 0.02 0.02) = 0.376% HB3 LEU 63 - HN HIS 122 14.286% * 0.2440% (0.23 0.02 0.02) = 0.244% QG1 VAL 108 - HN HIS 122 14.286% * 0.0661% (0.06 0.02 0.02) = 0.066% Peak 608 (3.70, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.54, support = 2.14, residual support = 2.78: HA ILE 119 - HN LYS+ 121 14.286% * 47.8227% (0.61 2.79 3.77) = 47.823% kept HA THR 118 - HN LYS+ 121 14.286% * 29.8412% (0.49 2.19 3.05) = 29.841% kept HB2 TRP 49 - HN LYS+ 121 14.286% * 11.2391% (0.55 0.73 0.37) = 11.239% kept HA ALA 84 - HN LYS+ 121 14.286% * 8.8524% (0.39 0.81 0.28) = 8.852% kept HA VAL 75 - HN LYS+ 121 14.286% * 1.3135% (0.42 0.11 0.02) = 1.313% kept HD3 PRO 58 - HN LYS+ 121 14.286% * 0.7926% (0.22 0.13 0.02) = 0.793% HA2 GLY 109 - HN LYS+ 121 14.286% * 0.1385% (0.25 0.02 0.02) = 0.139% Peak 609 (1.66, 7.51, 116.39 ppm): 12 chemical-shift based assignments, quality = 0.735, support = 6.52, residual support = 248.9: O HB2 LYS+ 121 - HN LYS+ 121 8.333% * 94.5967% (0.76 10.0 6.81 263.05) = 94.597% kept HB2 LEU 123 - HN LYS+ 121 8.333% * 4.5912% (0.39 1.0 1.89 1.91) = 4.591% kept HB VAL 83 - HN LYS+ 121 8.333% * 0.3748% (0.79 1.0 0.08 0.02) = 0.375% QD LYS+ 38 - HN LYS+ 121 8.333% * 0.0991% (0.79 1.0 0.02 0.02) = 0.099% QD LYS+ 65 - HN LYS+ 121 8.333% * 0.0965% (0.77 1.0 0.02 0.02) = 0.097% QD LYS+ 102 - HN LYS+ 121 8.333% * 0.0726% (0.58 1.0 0.02 0.02) = 0.073% HG3 PRO 93 - HN LYS+ 121 8.333% * 0.0526% (0.42 1.0 0.02 0.02) = 0.053% HD2 LYS+ 74 - HN LYS+ 121 8.333% * 0.0411% (0.33 1.0 0.02 0.18) = 0.041% HD2 LYS+ 111 - HN LYS+ 121 8.333% * 0.0249% (0.20 1.0 0.02 0.29) = 0.025% QB ALA 57 - HN LYS+ 121 8.333% * 0.0175% (0.14 1.0 0.02 0.02) = 0.018% HB3 MET 92 - HN LYS+ 121 8.333% * 0.0175% (0.14 1.0 0.02 0.02) = 0.018% HD3 LYS+ 111 - HN LYS+ 121 8.333% * 0.0154% (0.12 1.0 0.02 0.29) = 0.015% Peak 610 (1.50, 7.51, 116.39 ppm): 8 chemical-shift based assignments, quality = 0.572, support = 5.27, residual support = 212.2: HD2 LYS+ 121 - HN LYS+ 121 12.500% * 80.2875% (0.64 5.90 263.05) = 80.288% kept QB ALA 120 - HN LYS+ 121 12.500% * 15.8016% (0.22 3.35 6.30) = 15.802% kept QG2 THR 26 - HN LYS+ 121 12.500% * 2.8780% (0.74 0.18 0.02) = 2.878% kept HB2 LYS+ 74 - HN LYS+ 121 12.500% * 0.3389% (0.80 0.02 0.18) = 0.339% HG2 LYS+ 65 - HN LYS+ 121 12.500% * 0.2946% (0.70 0.02 0.02) = 0.295% HB3 LEU 40 - HN LYS+ 121 12.500% * 0.1653% (0.39 0.02 0.02) = 0.165% QD LYS+ 66 - HN LYS+ 121 12.500% * 0.1396% (0.33 0.02 0.02) = 0.140% HG LEU 115 - HN LYS+ 121 12.500% * 0.0944% (0.22 0.02 0.11) = 0.094% Peak 611 (1.15, 7.51, 116.39 ppm): 6 chemical-shift based assignments, quality = 0.745, support = 5.52, residual support = 249.4: HG2 LYS+ 121 - HN LYS+ 121 16.667% * 94.7681% (0.77 5.79 263.05) = 94.768% kept HG13 ILE 119 - HN LYS+ 121 16.667% * 3.4803% (0.16 1.04 3.77) = 3.480% kept HG13 ILE 103 - HN LYS+ 121 16.667% * 1.1365% (0.52 0.10 0.02) = 1.136% kept QG2 VAL 107 - HN LYS+ 121 16.667% * 0.3362% (0.79 0.02 0.02) = 0.336% QB ALA 20 - HN LYS+ 121 16.667% * 0.2195% (0.52 0.02 0.02) = 0.219% HB3 LEU 31 - HN LYS+ 121 16.667% * 0.0594% (0.14 0.02 0.02) = 0.059% Peak 612 (0.85, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.659, support = 1.17, residual support = 1.18: QD1 LEU 123 - HN LYS+ 121 14.286% * 54.6573% (0.72 1.73 1.91) = 54.657% kept QD1 LEU 71 - HN LYS+ 121 14.286% * 12.7637% (0.72 0.40 0.02) = 12.764% kept HB3 LEU 104 - HN LYS+ 121 14.286% * 11.4924% (0.79 0.33 0.02) = 11.492% kept QG1 VAL 70 - HN LYS+ 121 14.286% * 10.1904% (0.55 0.42 0.02) = 10.190% kept QD2 LEU 123 - HN LYS+ 121 14.286% * 6.5858% (0.12 1.21 1.91) = 6.586% kept QG1 VAL 18 - HN LYS+ 121 14.286% * 4.2019% (0.45 0.21 0.02) = 4.202% kept HB3 LEU 63 - HN LYS+ 121 14.286% * 0.1086% (0.12 0.02 0.02) = 0.109% Peak 613 (2.04, 7.43, 118.69 ppm): 11 chemical-shift based assignments, quality = 0.888, support = 4.53, residual support = 32.9: HB ILE 119 - HN ALA 120 9.091% * 90.9323% (0.90 4.96 36.13) = 90.932% kept HG3 GLN 30 - HN ALA 120 9.091% * 4.2270% (0.87 0.24 0.02) = 4.227% kept HB2 GLN 30 - HN ALA 120 9.091% * 3.1735% (0.90 0.17 0.02) = 3.174% kept HB3 GLU- 100 - HN ALA 120 9.091% * 0.3730% (0.92 0.02 0.02) = 0.373% HB VAL 108 - HN ALA 120 9.091% * 0.3123% (0.77 0.02 0.02) = 0.312% HB2 ARG+ 54 - HN ALA 120 9.091% * 0.2857% (0.71 0.02 0.02) = 0.286% HB3 PRO 68 - HN ALA 120 9.091% * 0.2267% (0.56 0.02 0.02) = 0.227% HB2 PRO 93 - HN ALA 120 9.091% * 0.1676% (0.41 0.02 0.02) = 0.168% HB2 LYS+ 111 - HN ALA 120 9.091% * 0.1154% (0.28 0.02 0.02) = 0.115% QB GLU- 15 - HN ALA 120 9.091% * 0.0932% (0.23 0.02 0.02) = 0.093% HB2 GLN 17 - HN ALA 120 9.091% * 0.0932% (0.23 0.02 0.02) = 0.093% Peak 614 (1.49, 7.43, 118.69 ppm): 9 chemical-shift based assignments, quality = 0.486, support = 3.4, residual support = 9.64: O QB ALA 120 - HN ALA 120 11.111% * 82.5295% (0.49 10.0 3.49 10.57) = 82.530% kept HD2 LYS+ 121 - HN ALA 120 11.111% * 14.5997% (0.49 1.0 3.54 6.30) = 14.600% kept HB3 LEU 40 - HN ALA 120 11.111% * 1.9927% (0.71 1.0 0.33 0.02) = 1.993% kept QG2 THR 26 - HN ALA 120 11.111% * 0.5004% (0.63 1.0 0.09 0.02) = 0.500% HB2 LYS+ 74 - HN ALA 120 11.111% * 0.1448% (0.85 1.0 0.02 0.02) = 0.145% HG2 LYS+ 65 - HN ALA 120 11.111% * 0.0951% (0.56 1.0 0.02 0.02) = 0.095% HG LEU 115 - HN ALA 120 11.111% * 0.0825% (0.49 1.0 0.02 0.02) = 0.083% QD LYS+ 66 - HN ALA 120 11.111% * 0.0310% (0.18 1.0 0.02 0.02) = 0.031% HG LEU 67 - HN ALA 120 11.111% * 0.0242% (0.14 1.0 0.02 0.02) = 0.024% Peak 615 (0.97, 7.43, 118.69 ppm): 8 chemical-shift based assignments, quality = 0.561, support = 3.95, residual support = 25.2: QG2 ILE 119 - HN ALA 120 12.500% * 69.8185% (0.49 5.51 36.13) = 69.819% kept HG3 LYS+ 74 - HN ALA 120 12.500% * 8.9834% (0.89 0.39 0.02) = 8.983% kept QD2 LEU 40 - HN ALA 120 12.500% * 8.0726% (0.71 0.44 0.02) = 8.073% kept QD1 LEU 67 - HN ALA 120 12.500% * 7.8194% (0.74 0.41 0.02) = 7.819% kept QD2 LEU 71 - HN ALA 120 12.500% * 1.9117% (0.77 0.09 0.02) = 1.912% kept HB VAL 75 - HN ALA 120 12.500% * 1.5744% (0.18 0.33 0.02) = 1.574% kept QD1 ILE 103 - HN ALA 120 12.500% * 1.3877% (0.67 0.08 0.02) = 1.388% kept QG2 ILE 103 - HN ALA 120 12.500% * 0.4323% (0.83 0.02 0.02) = 0.432% Peak 616 (3.96, 8.66, 115.11 ppm): 12 chemical-shift based assignments, quality = 0.299, support = 2.36, residual support = 12.6: O QB SER 117 - HN SER 117 8.333% * 90.4472% (0.25 10.0 2.58 13.81) = 90.447% kept HA ALA 120 - HN SER 117 8.333% * 5.8913% (0.95 1.0 0.34 1.99) = 5.891% kept HA2 GLY 16 - HN SER 117 8.333% * 1.8238% (0.97 1.0 0.10 0.02) = 1.824% kept QB SER 85 - HN SER 117 8.333% * 0.3501% (0.97 1.0 0.02 0.02) = 0.350% HA LYS+ 65 - HN SER 117 8.333% * 0.3348% (0.92 1.0 0.02 0.02) = 0.335% QB SER 48 - HN SER 117 8.333% * 0.2772% (0.76 1.0 0.02 0.02) = 0.277% HB THR 94 - HN SER 117 8.333% * 0.2347% (0.65 1.0 0.02 0.02) = 0.235% HA LYS+ 121 - HN SER 117 8.333% * 0.2054% (0.57 1.0 0.02 0.02) = 0.205% HA2 GLY 51 - HN SER 117 8.333% * 0.1766% (0.49 1.0 0.02 0.02) = 0.177% HD2 PRO 52 - HN SER 117 8.333% * 0.1237% (0.34 1.0 0.02 0.02) = 0.124% HA GLN 32 - HN SER 117 8.333% * 0.0718% (0.20 1.0 0.02 0.02) = 0.072% HA ALA 88 - HN SER 117 8.333% * 0.0635% (0.18 1.0 0.02 0.02) = 0.064% Peak 617 (2.52, 8.66, 115.11 ppm): 5 chemical-shift based assignments, quality = 0.468, support = 4.54, residual support = 20.9: HG3 GLN 116 - HN SER 117 20.000% * 60.4347% (0.49 4.99 23.94) = 60.435% kept HG2 GLN 116 - HN SER 117 20.000% * 26.8272% (0.20 5.45 23.94) = 26.827% kept HG2 GLU- 25 - HN SER 117 20.000% * 12.3322% (0.98 0.51 0.24) = 12.332% kept HB3 TRP 87 - HN SER 117 20.000% * 0.2818% (0.57 0.02 0.02) = 0.282% HB3 PHE 95 - HN SER 117 20.000% * 0.1241% (0.25 0.02 0.02) = 0.124% Peak 618 (2.36, 8.66, 115.11 ppm): 5 chemical-shift based assignments, quality = 0.95, support = 3.99, residual support = 21.2: HB2 GLN 116 - HN SER 117 20.000% * 88.6343% (0.97 4.43 23.94) = 88.634% kept HB2 GLU- 100 - HN SER 117 20.000% * 10.5220% (0.90 0.57 0.02) = 10.522% kept HB3 PHE 97 - HN SER 117 20.000% * 0.4147% (1.00 0.02 0.02) = 0.415% HB2 PRO 58 - HN SER 117 20.000% * 0.3011% (0.73 0.02 0.02) = 0.301% QG GLU- 79 - HN SER 117 20.000% * 0.1280% (0.31 0.02 0.02) = 0.128% Peak 620 (2.53, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.73, support = 5.23, residual support = 79.8: HG2 GLN 116 - HN GLN 116 33.333% * 89.4467% (0.73 5.81 89.23) = 89.447% kept HG2 GLU- 25 - HN GLN 116 33.333% * 5.8759% (0.73 0.38 0.02) = 5.876% kept HB3 PHE 95 - HN GLN 116 33.333% * 4.6774% (0.80 0.28 0.02) = 4.677% kept Peak 621 (2.37, 8.17, 116.99 ppm): 6 chemical-shift based assignments, quality = 0.972, support = 5.99, residual support = 82.1: O HB2 GLN 116 - HN GLN 116 16.667% * 92.0115% (0.98 10.0 6.44 89.23) = 92.012% kept HB2 GLU- 100 - HN GLN 116 16.667% * 4.7207% (1.00 1.0 1.01 0.02) = 4.721% kept HB3 PHE 97 - HN GLN 116 16.667% * 1.9880% (0.90 1.0 0.47 0.02) = 1.988% kept HB2 PRO 58 - HN GLN 116 16.667% * 1.2005% (0.45 1.0 0.57 0.02) = 1.201% kept QG GLU- 79 - HN GLN 116 16.667% * 0.0531% (0.57 1.0 0.02 0.02) = 0.053% QG GLN 32 - HN GLN 116 16.667% * 0.0261% (0.28 1.0 0.02 0.02) = 0.026% Peak 622 (1.99, 8.17, 116.99 ppm): 11 chemical-shift based assignments, quality = 0.748, support = 5.78, residual support = 40.7: HB2 LEU 115 - HN GLN 116 9.091% * 63.3325% (0.80 7.13 62.57) = 63.332% kept QB GLU- 114 - HN GLN 116 9.091% * 30.8171% (0.69 4.04 3.37) = 30.817% kept HG2 PRO 68 - HN GLN 116 9.091% * 2.9284% (0.84 0.32 0.02) = 2.928% kept HB3 GLU- 25 - HN GLN 116 9.091% * 1.4360% (0.34 0.38 0.02) = 1.436% kept HG3 PRO 58 - HN GLN 116 9.091% * 0.8062% (0.84 0.09 0.02) = 0.806% HB2 LEU 67 - HN GLN 116 9.091% * 0.3442% (0.41 0.08 0.02) = 0.344% HB ILE 19 - HN GLN 116 9.091% * 0.1696% (0.76 0.02 0.02) = 0.170% HB2 GLN 17 - HN GLN 116 9.091% * 0.0439% (0.20 0.02 0.02) = 0.044% QB GLU- 15 - HN GLN 116 9.091% * 0.0439% (0.20 0.02 0.02) = 0.044% HB VAL 18 - HN GLN 116 9.091% * 0.0439% (0.20 0.02 0.02) = 0.044% HB2 LYS+ 111 - HN GLN 116 9.091% * 0.0342% (0.15 0.02 0.02) = 0.034% Peak 623 (1.46, 8.17, 116.99 ppm): 10 chemical-shift based assignments, quality = 0.833, support = 6.96, residual support = 54.9: HB3 LEU 115 - HN GLN 116 10.000% * 47.7629% (0.98 7.38 62.57) = 47.763% kept HG LEU 115 - HN GLN 116 10.000% * 39.9929% (0.73 8.34 62.57) = 39.993% kept QB ALA 120 - HN GLN 116 10.000% * 6.3714% (0.73 1.33 0.02) = 6.371% kept HG LEU 40 - HN GLN 116 10.000% * 1.9928% (0.98 0.31 0.02) = 1.993% kept HB3 LEU 40 - HN GLN 116 10.000% * 1.7673% (0.49 0.55 0.02) = 1.767% kept HG LEU 73 - HN GLN 116 10.000% * 0.9870% (0.57 0.26 1.27) = 0.987% HG LEU 67 - HN GLN 116 10.000% * 0.9560% (1.00 0.14 0.02) = 0.956% HG2 LYS+ 102 - HN GLN 116 10.000% * 0.0907% (0.69 0.02 0.02) = 0.091% QG LYS+ 66 - HN GLN 116 10.000% * 0.0496% (0.38 0.02 0.02) = 0.050% HB3 LEU 67 - HN GLN 116 10.000% * 0.0294% (0.22 0.02 0.02) = 0.029% Peak 624 (0.45, 8.17, 116.99 ppm): 2 chemical-shift based assignments, quality = 0.503, support = 6.76, residual support = 57.6: QD1 LEU 115 - HN GLN 116 50.000% * 92.1046% (0.49 7.30 62.57) = 92.105% kept QG1 VAL 75 - HN GLN 116 50.000% * 7.8954% (0.69 0.44 0.02) = 7.895% kept Peak 625 (0.58, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 0.675, support = 5.47, residual support = 32.6: QD2 LEU 115 - HN GLN 116 11.111% * 51.0320% (0.57 8.91 62.57) = 51.032% kept QD1 LEU 63 - HN GLN 116 11.111% * 20.1278% (0.90 2.22 1.59) = 20.128% kept QD1 LEU 73 - HN GLN 116 11.111% * 13.0873% (0.90 1.44 1.27) = 13.087% kept QD2 LEU 80 - HN GLN 116 11.111% * 12.2164% (0.53 2.30 0.85) = 12.216% kept QD2 LEU 63 - HN GLN 116 11.111% * 2.8513% (0.84 0.34 1.59) = 2.851% kept QD1 LEU 104 - HN GLN 116 11.111% * 0.5665% (0.31 0.18 0.02) = 0.567% QG2 VAL 41 - HN GLN 116 11.111% * 0.0563% (0.28 0.02 0.02) = 0.056% QD1 LEU 80 - HN GLN 116 11.111% * 0.0312% (0.15 0.02 0.85) = 0.031% QD2 LEU 98 - HN GLN 116 11.111% * 0.0312% (0.15 0.02 0.02) = 0.031% Peak 626 (1.03, 8.17, 116.99 ppm): 4 chemical-shift based assignments, quality = 0.792, support = 1.21, residual support = 5.55: QD1 ILE 119 - HN GLN 116 25.000% * 64.2408% (0.73 1.61 8.56) = 64.241% kept QG2 VAL 108 - HN GLN 116 25.000% * 29.5709% (1.00 0.54 0.15) = 29.571% kept HG3 LYS+ 112 - HN GLN 116 25.000% * 5.1302% (0.38 0.25 0.02) = 5.130% kept HB2 LEU 104 - HN GLN 116 25.000% * 1.0581% (0.97 0.02 0.02) = 1.058% kept Peak 627 (3.45, 8.40, 122.87 ppm): 3 chemical-shift based assignments, quality = 0.955, support = 1.22, residual support = 1.54: HB2 HIS 122 - HN LEU 115 33.333% * 56.4509% (1.00 1.52 2.10) = 56.451% kept HA LYS+ 112 - HN LEU 115 33.333% * 32.6362% (0.90 0.98 1.00) = 32.636% kept HB THR 46 - HN LEU 115 33.333% * 10.9128% (0.90 0.33 0.22) = 10.913% kept Peak 628 (2.34, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.379, support = 2.66, residual support = 34.6: HB2 GLN 116 - HN LEU 115 14.286% * 55.1531% (0.22 4.41 62.57) = 55.153% kept HB2 PRO 58 - HN LEU 115 14.286% * 20.4111% (0.80 0.45 0.02) = 20.411% kept HB3 PHE 97 - HN LEU 115 14.286% * 14.8841% (0.34 0.78 0.33) = 14.884% kept HG3 GLU- 25 - HN LEU 115 14.286% * 4.4028% (0.65 0.12 0.02) = 4.403% kept HB2 GLU- 79 - HN LEU 115 14.286% * 3.0051% (0.15 0.35 0.02) = 3.005% kept HG2 PRO 52 - HN LEU 115 14.286% * 1.9705% (0.45 0.08 0.02) = 1.971% kept HB2 GLU- 100 - HN LEU 115 14.286% * 0.1732% (0.15 0.02 0.02) = 0.173% Peak 629 (1.99, 8.40, 122.87 ppm): 11 chemical-shift based assignments, quality = 0.776, support = 6.68, residual support = 144.1: O HB2 LEU 115 - HN LEU 115 9.091% * 79.8947% (0.80 10.0 7.23 174.33) = 79.895% kept QB GLU- 114 - HN LEU 115 9.091% * 17.5340% (0.69 1.0 5.12 27.40) = 17.534% kept HG3 PRO 58 - HN LEU 115 9.091% * 1.8645% (0.84 1.0 0.45 0.02) = 1.865% kept HB ILE 19 - HN LEU 115 9.091% * 0.3375% (0.76 1.0 0.09 0.02) = 0.337% HB3 GLU- 25 - HN LEU 115 9.091% * 0.1703% (0.34 1.0 0.10 0.02) = 0.170% HG2 PRO 68 - HN LEU 115 9.091% * 0.0833% (0.84 1.0 0.02 0.02) = 0.083% HB2 LEU 67 - HN LEU 115 9.091% * 0.0410% (0.41 1.0 0.02 0.02) = 0.041% HB2 GLN 17 - HN LEU 115 9.091% * 0.0197% (0.20 1.0 0.02 0.02) = 0.020% QB GLU- 15 - HN LEU 115 9.091% * 0.0197% (0.20 1.0 0.02 0.02) = 0.020% HB VAL 18 - HN LEU 115 9.091% * 0.0197% (0.20 1.0 0.02 0.02) = 0.020% HB2 LYS+ 111 - HN LEU 115 9.091% * 0.0154% (0.15 1.0 0.02 0.02) = 0.015% Peak 630 (1.46, 8.40, 122.87 ppm): 10 chemical-shift based assignments, quality = 0.919, support = 7.12, residual support = 172.7: O HB3 LEU 115 - HN LEU 115 10.000% * 78.7485% (0.98 10.0 7.25 174.33) = 78.749% kept HG LEU 115 - HN LEU 115 10.000% * 20.3064% (0.73 1.0 6.96 174.33) = 20.306% kept QB ALA 120 - HN LEU 115 10.000% * 0.5982% (0.73 1.0 0.21 0.02) = 0.598% HG LEU 67 - HN LEU 115 10.000% * 0.0803% (1.00 1.0 0.02 0.02) = 0.080% HG LEU 40 - HN LEU 115 10.000% * 0.0787% (0.98 1.0 0.02 0.02) = 0.079% HG2 LYS+ 102 - HN LEU 115 10.000% * 0.0552% (0.69 1.0 0.02 0.02) = 0.055% HG LEU 73 - HN LEU 115 10.000% * 0.0455% (0.57 1.0 0.02 0.02) = 0.045% HB3 LEU 40 - HN LEU 115 10.000% * 0.0391% (0.49 1.0 0.02 0.02) = 0.039% QG LYS+ 66 - HN LEU 115 10.000% * 0.0302% (0.38 1.0 0.02 0.59) = 0.030% HB3 LEU 67 - HN LEU 115 10.000% * 0.0179% (0.22 1.0 0.02 0.02) = 0.018% Peak 631 (1.14, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.67, support = 0.907, residual support = 1.29: QG2 VAL 107 - HN LEU 115 14.286% * 29.3905% (0.53 1.45 2.52) = 29.390% kept HG13 ILE 119 - HN LEU 115 14.286% * 28.4278% (0.73 1.01 1.60) = 28.428% kept HG2 LYS+ 121 - HN LEU 115 14.286% * 14.9079% (0.76 0.50 0.11) = 14.908% kept HB3 LEU 31 - HN LEU 115 14.286% * 13.1675% (0.69 0.50 0.26) = 13.167% kept QB ALA 20 - HN LEU 115 14.286% * 9.8395% (1.00 0.26 0.02) = 9.840% kept HD3 LYS+ 112 - HN LEU 115 14.286% * 4.1475% (0.15 0.70 1.00) = 4.148% kept HG13 ILE 103 - HN LEU 115 14.286% * 0.1193% (0.15 0.02 0.02) = 0.119% Peak 632 (0.61, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.627, support = 6.27, residual support = 132.5: QD2 LEU 115 - HN LEU 115 14.286% * 75.9559% (0.65 7.94 174.33) = 75.956% kept QD2 LEU 80 - HN LEU 115 14.286% * 12.3338% (0.69 1.21 0.72) = 12.334% kept QD1 LEU 63 - HN LEU 115 14.286% * 4.5963% (0.31 1.01 0.02) = 4.596% kept QD1 LEU 73 - HN LEU 115 14.286% * 3.9579% (0.31 0.87 0.02) = 3.958% kept QD1 LEU 104 - HN LEU 115 14.286% * 2.7755% (0.90 0.21 0.02) = 2.775% kept QG1 VAL 83 - HN LEU 115 14.286% * 0.2798% (0.95 0.02 0.02) = 0.280% QG2 ILE 89 - HN LEU 115 14.286% * 0.1009% (0.34 0.02 0.02) = 0.101% Peak 633 (0.45, 8.40, 122.87 ppm): 2 chemical-shift based assignments, quality = 0.811, support = 6.89, residual support = 161.9: QD1 LEU 115 - HN LEU 115 50.000% * 92.8846% (0.80 7.38 174.33) = 92.885% kept QG1 VAL 75 - HN LEU 115 50.000% * 7.1154% (0.95 0.48 0.02) = 7.115% kept Peak 634 (1.84, 8.62, 122.05 ppm): 14 chemical-shift based assignments, quality = 0.61, support = 6.45, residual support = 115.6: O HB ILE 103 - HN ILE 103 7.143% * 65.4355% (0.53 10.0 6.48 117.20) = 65.435% kept HG12 ILE 103 - HN ILE 103 7.143% * 33.1919% (0.80 1.0 6.67 117.20) = 33.192% kept HB3 GLN 90 - HN ILE 103 7.143% * 0.5635% (0.28 1.0 0.33 0.88) = 0.563% QB LYS+ 106 - HN ILE 103 7.143% * 0.1445% (0.20 1.0 0.12 0.02) = 0.145% HG LEU 123 - HN ILE 103 7.143% * 0.1219% (0.98 1.0 0.02 0.02) = 0.122% HB3 PRO 52 - HN ILE 103 7.143% * 0.1219% (0.98 1.0 0.02 0.02) = 0.122% HB VAL 41 - HN ILE 103 7.143% * 0.0805% (0.65 1.0 0.02 0.02) = 0.080% HG3 PRO 68 - HN ILE 103 7.143% * 0.0704% (0.57 1.0 0.02 0.02) = 0.070% HG2 ARG+ 54 - HN ILE 103 7.143% * 0.0605% (0.49 1.0 0.02 0.02) = 0.061% HB3 ASP- 105 - HN ILE 103 7.143% * 0.0558% (0.45 1.0 0.02 1.84) = 0.056% QB LYS+ 66 - HN ILE 103 7.143% * 0.0558% (0.45 1.0 0.02 0.02) = 0.056% QB LYS+ 33 - HN ILE 103 7.143% * 0.0424% (0.34 1.0 0.02 0.02) = 0.042% QB LYS+ 81 - HN ILE 103 7.143% * 0.0277% (0.22 1.0 0.02 0.02) = 0.028% HG2 PRO 93 - HN ILE 103 7.143% * 0.0277% (0.22 1.0 0.02 0.02) = 0.028% Peak 635 (1.15, 8.62, 122.05 ppm): 6 chemical-shift based assignments, quality = 0.665, support = 5.43, residual support = 104.3: HG13 ILE 103 - HN ILE 103 16.667% * 88.9841% (0.65 6.07 117.20) = 88.984% kept HG2 LYS+ 121 - HN ILE 103 16.667% * 6.8954% (0.97 0.32 0.02) = 6.895% kept QB ALA 20 - HN ILE 103 16.667% * 3.5025% (0.65 0.24 0.02) = 3.502% kept QG2 VAL 107 - HN ILE 103 16.667% * 0.4490% (0.99 0.02 0.02) = 0.449% HG13 ILE 119 - HN ILE 103 16.667% * 0.0897% (0.20 0.02 0.02) = 0.090% HB3 LEU 31 - HN ILE 103 16.667% * 0.0793% (0.18 0.02 0.02) = 0.079% Peak 636 (0.98, 8.62, 122.05 ppm): 8 chemical-shift based assignments, quality = 0.842, support = 5.33, residual support = 105.9: QG2 ILE 103 - HN ILE 103 12.500% * 65.0743% (1.00 6.08 117.20) = 65.074% kept QD1 ILE 103 - HN ILE 103 12.500% * 25.3048% (0.45 5.27 117.20) = 25.305% kept QD2 LEU 71 - HN ILE 103 12.500% * 3.5810% (0.57 0.59 0.02) = 3.581% kept HG3 LYS+ 74 - HN ILE 103 12.500% * 2.9262% (0.98 0.28 0.02) = 2.926% kept QD1 LEU 67 - HN ILE 103 12.500% * 1.8648% (0.98 0.18 0.02) = 1.865% kept QD2 LEU 40 - HN ILE 103 12.500% * 1.1013% (0.97 0.11 0.02) = 1.101% kept HB VAL 75 - HN ILE 103 12.500% * 0.0880% (0.41 0.02 0.02) = 0.088% QG2 ILE 119 - HN ILE 103 12.500% * 0.0595% (0.28 0.02 0.02) = 0.060% Peak 637 (1.55, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.544, support = 5.19, residual support = 120.9: HG LEU 104 - HN LEU 104 14.286% * 68.1830% (0.45 7.12 176.85) = 68.183% kept HG2 LYS+ 106 - HN LEU 104 14.286% * 21.0396% (0.69 1.43 1.38) = 21.040% kept HG2 LYS+ 33 - HN LEU 104 14.286% * 8.7167% (0.99 0.41 0.02) = 8.717% kept HD3 LYS+ 74 - HN LEU 104 14.286% * 1.3008% (0.61 0.10 0.14) = 1.301% kept QG LYS+ 81 - HN LEU 104 14.286% * 0.3265% (0.76 0.02 0.02) = 0.326% HB3 LYS+ 111 - HN LEU 104 14.286% * 0.2419% (0.57 0.02 0.02) = 0.242% HB3 LYS+ 121 - HN LEU 104 14.286% * 0.1915% (0.45 0.02 0.02) = 0.192% Peak 638 (1.00, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.271, support = 6.44, residual support = 120.6: O HB2 LEU 104 - HN LEU 104 14.286% * 63.2686% (0.22 10.0 7.27 176.85) = 63.269% kept QG2 ILE 103 - HN LEU 104 14.286% * 29.6346% (0.34 1.0 6.11 29.24) = 29.635% kept QD1 LEU 67 - HN LEU 104 14.286% * 3.6248% (0.45 1.0 0.57 0.02) = 3.625% kept QD1 ILE 119 - HN LEU 104 14.286% * 2.6964% (0.49 1.0 0.39 1.00) = 2.696% kept HG3 LYS+ 74 - HN LEU 104 14.286% * 0.3557% (0.25 1.0 0.10 0.14) = 0.356% HB VAL 75 - HN LEU 104 14.286% * 0.2817% (0.99 1.0 0.02 0.02) = 0.282% QD2 LEU 40 - HN LEU 104 14.286% * 0.1383% (0.49 1.0 0.02 0.02) = 0.138% Peak 639 (0.72, 9.38, 128.74 ppm): 5 chemical-shift based assignments, quality = 0.754, support = 6.21, residual support = 115.9: QD2 LEU 104 - HN LEU 104 20.000% * 63.3098% (0.80 7.29 176.85) = 63.310% kept QD1 LEU 98 - HN LEU 104 20.000% * 34.4181% (0.69 4.62 11.45) = 34.418% kept QD1 ILE 19 - HN LEU 104 20.000% * 1.7060% (0.65 0.24 0.02) = 1.706% kept QG2 THR 46 - HN LEU 104 20.000% * 0.5178% (0.31 0.15 0.02) = 0.518% QG2 VAL 18 - HN LEU 104 20.000% * 0.0483% (0.22 0.02 0.02) = 0.048% Peak 640 (3.00, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.619, support = 5.97, residual support = 31.2: HB2 PHE 97 - HN ASP- 105 14.286% * 59.9377% (0.69 7.75 45.09) = 59.938% kept QE LYS+ 106 - HN ASP- 105 14.286% * 16.6752% (0.25 5.94 23.99) = 16.675% kept HB3 TRP 27 - HN ASP- 105 14.286% * 15.3910% (0.73 1.88 0.73) = 15.391% kept QE LYS+ 99 - HN ASP- 105 14.286% * 4.4742% (0.90 0.44 1.88) = 4.474% kept QE LYS+ 102 - HN ASP- 105 14.286% * 3.3458% (0.41 0.72 0.02) = 3.346% kept QE LYS+ 38 - HN ASP- 105 14.286% * 0.1456% (0.65 0.02 0.02) = 0.146% HB3 PHE 60 - HN ASP- 105 14.286% * 0.0305% (0.14 0.02 0.02) = 0.030% Peak 641 (2.37, 7.80, 116.22 ppm): 6 chemical-shift based assignments, quality = 0.891, support = 4.7, residual support = 41.9: HB3 PHE 97 - HN ASP- 105 16.667% * 93.0087% (0.90 5.05 45.09) = 93.009% kept HB2 GLN 116 - HN ASP- 105 16.667% * 3.7083% (0.98 0.18 0.02) = 3.708% kept HB2 GLU- 100 - HN ASP- 105 16.667% * 1.7033% (1.00 0.08 0.02) = 1.703% kept QG GLN 32 - HN ASP- 105 16.667% * 1.1627% (0.28 0.20 0.02) = 1.163% kept QG GLU- 79 - HN ASP- 105 16.667% * 0.2327% (0.57 0.02 0.02) = 0.233% HB2 PRO 58 - HN ASP- 105 16.667% * 0.1843% (0.45 0.02 0.02) = 0.184% Peak 642 (2.24, 7.80, 116.22 ppm): 11 chemical-shift based assignments, quality = 0.791, support = 4.25, residual support = 35.2: O HB2 ASP- 105 - HN ASP- 105 9.091% * 98.7902% (0.80 10.0 4.31 35.62) = 98.790% kept HG12 ILE 119 - HN ASP- 105 9.091% * 0.5018% (0.69 1.0 0.12 0.02) = 0.502% HG2 GLU- 100 - HN ASP- 105 9.091% * 0.2489% (0.49 1.0 0.08 0.02) = 0.249% HG3 MET 92 - HN ASP- 105 9.091% * 0.1234% (1.00 1.0 0.02 0.02) = 0.123% HB2 GLU- 29 - HN ASP- 105 9.091% * 0.1209% (0.98 1.0 0.02 0.02) = 0.121% HB3 ASP- 76 - HN ASP- 105 9.091% * 0.0698% (0.57 1.0 0.02 0.02) = 0.070% QG GLN 90 - HN ASP- 105 9.091% * 0.0421% (0.34 1.0 0.02 0.02) = 0.042% HB3 PHE 72 - HN ASP- 105 9.091% * 0.0343% (0.28 1.0 0.02 0.02) = 0.034% QG GLU- 14 - HN ASP- 105 9.091% * 0.0275% (0.22 1.0 0.02 0.02) = 0.027% HB2 ASP- 44 - HN ASP- 105 9.091% * 0.0244% (0.20 1.0 0.02 0.02) = 0.024% QG GLU- 15 - HN ASP- 105 9.091% * 0.0167% (0.14 1.0 0.02 0.02) = 0.017% Peak 643 (1.87, 7.80, 116.22 ppm): 13 chemical-shift based assignments, quality = 0.802, support = 3.94, residual support = 30.0: O HB3 ASP- 105 - HN ASP- 105 7.692% * 70.1579% (0.76 10.0 4.11 35.62) = 70.158% kept QB LYS+ 106 - HN ASP- 105 7.692% * 20.1973% (0.98 1.0 4.49 23.99) = 20.197% kept HB ILE 103 - HN ASP- 105 7.692% * 6.2685% (0.69 1.0 1.99 1.84) = 6.269% kept QB LYS+ 33 - HN ASP- 105 7.692% * 2.8274% (0.87 1.0 0.71 0.02) = 2.827% kept QB LYS+ 81 - HN ASP- 105 7.692% * 0.0886% (0.97 1.0 0.02 0.02) = 0.089% HB3 GLN 90 - HN ASP- 105 7.692% * 0.0847% (0.92 1.0 0.02 0.02) = 0.085% HB ILE 56 - HN ASP- 105 7.692% * 0.0796% (0.87 1.0 0.02 0.02) = 0.080% HB3 LYS+ 38 - HN ASP- 105 7.692% * 0.0667% (0.73 1.0 0.02 0.02) = 0.067% HG2 ARG+ 54 - HN ASP- 105 7.692% * 0.0667% (0.73 1.0 0.02 0.02) = 0.067% HG3 PRO 68 - HN ASP- 105 7.692% * 0.0594% (0.65 1.0 0.02 0.02) = 0.059% HB3 GLN 30 - HN ASP- 105 7.692% * 0.0483% (0.53 1.0 0.02 0.02) = 0.048% HB2 MET 92 - HN ASP- 105 7.692% * 0.0345% (0.38 1.0 0.02 0.02) = 0.034% HB3 PRO 58 - HN ASP- 105 7.692% * 0.0204% (0.22 1.0 0.02 0.02) = 0.020% Peak 644 (1.55, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.591, support = 4.57, residual support = 24.1: HG2 LYS+ 106 - HN ASP- 105 14.286% * 47.4541% (0.69 3.97 23.99) = 47.454% kept HG LEU 104 - HN ASP- 105 14.286% * 45.6528% (0.45 5.85 27.93) = 45.653% kept HG2 LYS+ 33 - HN ASP- 105 14.286% * 6.0623% (0.99 0.35 0.02) = 6.062% kept QG LYS+ 81 - HN ASP- 105 14.286% * 0.2662% (0.76 0.02 0.02) = 0.266% HD3 LYS+ 74 - HN ASP- 105 14.286% * 0.2113% (0.61 0.02 0.02) = 0.211% HB3 LYS+ 111 - HN ASP- 105 14.286% * 0.1972% (0.57 0.02 0.02) = 0.197% HB3 LYS+ 121 - HN ASP- 105 14.286% * 0.1562% (0.45 0.02 0.02) = 0.156% Peak 645 (1.00, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.277, support = 4.15, residual support = 16.9: HB2 LEU 104 - HN ASP- 105 14.286% * 58.2239% (0.22 5.92 27.93) = 58.224% kept QG2 ILE 103 - HN ASP- 105 14.286% * 32.2573% (0.34 2.14 1.84) = 32.257% kept QD1 ILE 119 - HN ASP- 105 14.286% * 4.4696% (0.49 0.21 0.02) = 4.470% kept QD1 LEU 67 - HN ASP- 105 14.286% * 3.5225% (0.45 0.18 0.02) = 3.522% kept HB VAL 75 - HN ASP- 105 14.286% * 0.8761% (0.99 0.02 0.02) = 0.876% QD2 LEU 40 - HN ASP- 105 14.286% * 0.4303% (0.49 0.02 0.02) = 0.430% HG3 LYS+ 74 - HN ASP- 105 14.286% * 0.2204% (0.25 0.02 0.02) = 0.220% Peak 646 (2.24, 8.97, 118.18 ppm): 8 chemical-shift based assignments, quality = 0.915, support = 2.78, residual support = 21.7: HB2 ASP- 105 - HN LYS+ 106 12.500% * 90.2634% (0.98 3.03 23.99) = 90.263% kept HG12 ILE 119 - HN LYS+ 106 12.500% * 7.4483% (0.41 0.60 0.14) = 7.448% kept HG3 MET 92 - HN LYS+ 106 12.500% * 0.5458% (0.90 0.02 0.02) = 0.546% HB3 ASP- 76 - HN LYS+ 106 12.500% * 0.5083% (0.84 0.02 0.02) = 0.508% HB2 GLU- 29 - HN LYS+ 106 12.500% * 0.4873% (0.80 0.02 0.02) = 0.487% HG2 GLU- 100 - HN LYS+ 106 12.500% * 0.4651% (0.76 0.02 0.02) = 0.465% HB2 MET 96 - HN LYS+ 106 12.500% * 0.1878% (0.31 0.02 2.07) = 0.188% QG GLN 90 - HN LYS+ 106 12.500% * 0.0939% (0.15 0.02 0.02) = 0.094% Peak 647 (1.87, 8.97, 118.18 ppm): 13 chemical-shift based assignments, quality = 0.947, support = 4.2, residual support = 97.8: O QB LYS+ 106 - HN LYS+ 106 7.692% * 86.7740% (0.98 10.0 4.30 109.20) = 86.774% kept HB3 ASP- 105 - HN LYS+ 106 7.692% * 12.5591% (0.76 1.0 3.71 23.99) = 12.559% kept QB LYS+ 81 - HN LYS+ 106 7.692% * 0.0854% (0.97 1.0 0.02 0.02) = 0.085% HB3 GLN 90 - HN LYS+ 106 7.692% * 0.0817% (0.92 1.0 0.02 0.02) = 0.082% HB ILE 56 - HN LYS+ 106 7.692% * 0.0768% (0.87 1.0 0.02 0.02) = 0.077% QB LYS+ 33 - HN LYS+ 106 7.692% * 0.0768% (0.87 1.0 0.02 0.02) = 0.077% HB3 LYS+ 38 - HN LYS+ 106 7.692% * 0.0643% (0.73 1.0 0.02 0.02) = 0.064% HG2 ARG+ 54 - HN LYS+ 106 7.692% * 0.0643% (0.73 1.0 0.02 0.02) = 0.064% HB ILE 103 - HN LYS+ 106 7.692% * 0.0608% (0.69 1.0 0.02 0.02) = 0.061% HG3 PRO 68 - HN LYS+ 106 7.692% * 0.0573% (0.65 1.0 0.02 0.02) = 0.057% HB3 GLN 30 - HN LYS+ 106 7.692% * 0.0466% (0.53 1.0 0.02 0.02) = 0.047% HB2 MET 92 - HN LYS+ 106 7.692% * 0.0332% (0.38 1.0 0.02 0.02) = 0.033% HB3 PRO 58 - HN LYS+ 106 7.692% * 0.0197% (0.22 1.0 0.02 0.02) = 0.020% Peak 650 (0.25, 8.97, 118.18 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 1.76, residual support = 2.66: QG2 THR 118 - HN LYS+ 106 100.000% *100.0000% (0.53 1.76 2.66) = 100.000% kept Peak 651 (3.20, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 2.19, residual support = 30.6: HB2 PHE 95 - HN VAL 107 100.000% *100.0000% (1.00 2.19 30.62) = 100.000% kept Peak 652 (2.41, 9.57, 125.50 ppm): 6 chemical-shift based assignments, quality = 0.985, support = 3.27, residual support = 53.3: O HB VAL 107 - HN VAL 107 16.667% * 99.3911% (0.99 10.0 3.29 53.67) = 99.391% kept QE LYS+ 112 - HN VAL 107 16.667% * 0.4136% (0.69 1.0 0.12 0.02) = 0.414% HB3 PHE 45 - HN VAL 107 16.667% * 0.0689% (0.69 1.0 0.02 0.02) = 0.069% QG GLN 32 - HN VAL 107 16.667% * 0.0689% (0.69 1.0 0.02 0.02) = 0.069% QG GLU- 79 - HN VAL 107 16.667% * 0.0376% (0.38 1.0 0.02 0.02) = 0.038% HG2 GLU- 29 - HN VAL 107 16.667% * 0.0198% (0.20 1.0 0.02 0.02) = 0.020% Peak 653 (1.88, 9.57, 125.50 ppm): 13 chemical-shift based assignments, quality = 0.496, support = 3.81, residual support = 17.6: QB LYS+ 106 - HN VAL 107 7.692% * 82.3341% (0.53 4.49 21.35) = 82.334% kept HB3 ASP- 105 - HN VAL 107 7.692% * 10.0401% (0.25 1.15 0.10) = 10.040% kept HB3 GLN 30 - HN VAL 107 7.692% * 3.8776% (0.98 0.11 0.02) = 3.878% kept HB3 LYS+ 38 - HN VAL 107 7.692% * 0.6916% (0.99 0.02 0.02) = 0.692% HB ILE 56 - HN VAL 107 7.692% * 0.6441% (0.92 0.02 0.02) = 0.644% HB2 MET 92 - HN VAL 107 7.692% * 0.6257% (0.90 0.02 0.02) = 0.626% HB3 PRO 58 - HN VAL 107 7.692% * 0.5067% (0.73 0.02 0.02) = 0.507% QB LYS+ 81 - HN VAL 107 7.692% * 0.3396% (0.49 0.02 0.02) = 0.340% HB3 GLN 90 - HN VAL 107 7.692% * 0.2868% (0.41 0.02 0.02) = 0.287% QB LYS+ 33 - HN VAL 107 7.692% * 0.2380% (0.34 0.02 0.02) = 0.238% HG2 ARG+ 54 - HN VAL 107 7.692% * 0.1553% (0.22 0.02 0.02) = 0.155% HB ILE 103 - HN VAL 107 7.692% * 0.1381% (0.20 0.02 0.02) = 0.138% HG3 PRO 68 - HN VAL 107 7.692% * 0.1222% (0.18 0.02 0.02) = 0.122% Peak 654 (1.12, 9.57, 125.50 ppm): 7 chemical-shift based assignments, quality = 0.265, support = 3.43, residual support = 46.5: QG1 VAL 107 - HN VAL 107 14.286% * 86.6839% (0.20 3.95 53.67) = 86.684% kept HD3 LYS+ 112 - HN VAL 107 14.286% * 5.9219% (0.61 0.09 0.02) = 5.922% kept HB3 LEU 31 - HN VAL 107 14.286% * 2.2145% (1.00 0.02 0.02) = 2.215% kept HG13 ILE 119 - HN VAL 107 14.286% * 2.1998% (0.99 0.02 0.02) = 2.200% kept QB ALA 20 - HN VAL 107 14.286% * 1.3462% (0.61 0.02 0.02) = 1.346% kept QG1 VAL 24 - HN VAL 107 14.286% * 1.0803% (0.49 0.02 0.02) = 1.080% kept HG2 LYS+ 121 - HN VAL 107 14.286% * 0.5534% (0.25 0.02 0.02) = 0.553% Peak 655 (2.05, 9.14, 128.89 ppm): 12 chemical-shift based assignments, quality = 0.94, support = 4.27, residual support = 57.4: O HB VAL 108 - HN VAL 108 8.333% * 99.4150% (0.95 10.0 4.29 57.74) = 99.415% kept HB2 ARG+ 54 - HN VAL 108 8.333% * 0.1030% (0.98 1.0 0.02 0.02) = 0.103% HB2 PRO 93 - HN VAL 108 8.333% * 0.0994% (0.95 1.0 0.02 0.02) = 0.099% HB ILE 119 - HN VAL 108 8.333% * 0.0803% (0.76 1.0 0.02 0.02) = 0.080% HB2 GLN 30 - HN VAL 108 8.333% * 0.0803% (0.76 1.0 0.02 0.02) = 0.080% HB3 GLU- 100 - HN VAL 108 8.333% * 0.0722% (0.69 1.0 0.02 0.02) = 0.072% HG3 GLN 30 - HN VAL 108 8.333% * 0.0471% (0.45 1.0 0.02 0.02) = 0.047% HG2 MET 11 - HN VAL 108 8.333% * 0.0262% (0.25 1.0 0.02 0.02) = 0.026% HB2 GLU- 14 - HN VAL 108 8.333% * 0.0234% (0.22 1.0 0.02 0.02) = 0.023% HG3 PRO 52 - HN VAL 108 8.333% * 0.0184% (0.18 1.0 0.02 0.02) = 0.018% HG2 PRO 58 - HN VAL 108 8.333% * 0.0184% (0.18 1.0 0.02 0.02) = 0.018% HB3 PRO 68 - HN VAL 108 8.333% * 0.0162% (0.15 1.0 0.02 0.02) = 0.016% Peak 656 (1.13, 9.14, 128.89 ppm): 7 chemical-shift based assignments, quality = 0.356, support = 2.82, residual support = 11.1: QG2 VAL 107 - HN VAL 108 14.286% * 84.9547% (0.28 3.30 13.08) = 84.955% kept HB3 LEU 31 - HN VAL 108 14.286% * 9.6923% (0.92 0.11 0.02) = 9.692% kept HG13 ILE 119 - HN VAL 108 14.286% * 1.7518% (0.95 0.02 0.02) = 1.752% kept QB ALA 20 - HN VAL 108 14.286% * 1.6064% (0.87 0.02 0.02) = 1.606% kept HG2 LYS+ 121 - HN VAL 108 14.286% * 0.9014% (0.49 0.02 0.02) = 0.901% HD3 LYS+ 112 - HN VAL 108 14.286% * 0.6317% (0.34 0.02 0.02) = 0.632% QG1 VAL 24 - HN VAL 108 14.286% * 0.4618% (0.25 0.02 0.02) = 0.462% Peak 658 (1.07, 9.14, 128.89 ppm): 4 chemical-shift based assignments, quality = 0.496, support = 3.02, residual support = 8.56: QG1 VAL 107 - HN VAL 108 25.000% * 65.2708% (0.25 4.47 13.08) = 65.271% kept HG LEU 63 - HN VAL 108 25.000% * 18.9230% (0.97 0.34 0.12) = 18.923% kept QG2 VAL 24 - HN VAL 108 25.000% * 15.0963% (1.00 0.26 0.02) = 15.096% kept HG3 LYS+ 112 - HN VAL 108 25.000% * 0.7100% (0.61 0.02 0.02) = 0.710% Peak 659 (3.73, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 4.05, residual support = 20.0: O HA VAL 75 - HN ASP- 76 25.000% * 99.6957% (0.69 10.0 4.06 20.02) = 99.696% kept HD3 PRO 58 - HN ASP- 76 25.000% * 0.1340% (0.92 1.0 0.02 0.02) = 0.134% HA ALA 61 - HN ASP- 76 25.000% * 0.0997% (0.69 1.0 0.02 0.02) = 0.100% HD2 PRO 68 - HN ASP- 76 25.000% * 0.0706% (0.49 1.0 0.02 0.02) = 0.071% Peak 660 (2.90, 9.10, 128.88 ppm): 6 chemical-shift based assignments, quality = 0.988, support = 3.48, residual support = 31.3: O HB2 ASP- 76 - HN ASP- 76 16.667% * 95.8985% (1.00 10.0 3.58 32.43) = 95.898% kept HB2 ASP- 78 - HN ASP- 76 16.667% * 3.9500% (0.73 1.0 1.13 4.98) = 3.950% kept HB2 ASN 69 - HN ASP- 76 16.667% * 0.0940% (0.98 1.0 0.02 0.02) = 0.094% QE LYS+ 33 - HN ASP- 76 16.667% * 0.0214% (0.22 1.0 0.02 0.02) = 0.021% QE LYS+ 66 - HN ASP- 76 16.667% * 0.0214% (0.22 1.0 0.02 0.02) = 0.021% HB2 ASN 28 - HN ASP- 76 16.667% * 0.0148% (0.15 1.0 0.02 0.02) = 0.015% Peak 661 (2.25, 9.10, 128.88 ppm): 11 chemical-shift based assignments, quality = 0.291, support = 3.39, residual support = 30.3: O HB3 ASP- 76 - HN ASP- 76 9.091% * 93.4674% (0.28 10.0 3.61 32.43) = 93.467% kept QG GLN 90 - HN ASP- 76 9.091% * 4.7472% (0.65 1.0 0.44 0.02) = 4.747% kept HB2 GLU- 29 - HN ASP- 76 9.091% * 0.3180% (0.95 1.0 0.02 0.02) = 0.318% HG12 ILE 119 - HN ASP- 76 9.091% * 0.3180% (0.95 1.0 0.02 0.02) = 0.318% HG3 MET 92 - HN ASP- 76 9.091% * 0.2916% (0.87 1.0 0.02 0.02) = 0.292% HB3 PHE 72 - HN ASP- 76 9.091% * 0.1903% (0.57 1.0 0.02 0.02) = 0.190% HB2 ASP- 105 - HN ASP- 76 9.091% * 0.1636% (0.49 1.0 0.02 0.02) = 0.164% QG GLU- 14 - HN ASP- 76 9.091% * 0.1636% (0.49 1.0 0.02 0.02) = 0.164% HB2 ASP- 44 - HN ASP- 76 9.091% * 0.1507% (0.45 1.0 0.02 0.02) = 0.151% QG GLU- 15 - HN ASP- 76 9.091% * 0.1147% (0.34 1.0 0.02 0.02) = 0.115% HG2 GLU- 100 - HN ASP- 76 9.091% * 0.0748% (0.22 1.0 0.02 0.02) = 0.075% Peak 662 (0.45, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.684, support = 4.22, residual support = 19.8: QG1 VAL 75 - HN ASP- 76 50.000% * 98.7044% (0.69 4.27 20.02) = 98.704% kept QD1 LEU 115 - HN ASP- 76 50.000% * 1.2956% (0.49 0.08 0.02) = 1.296% kept Peak 663 (0.13, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.975, support = 3.72, residual support = 18.7: QG2 VAL 75 - HN ASP- 76 50.000% * 93.5433% (0.98 3.95 20.02) = 93.543% kept QG2 VAL 42 - HN ASP- 76 50.000% * 6.4567% (0.90 0.30 0.02) = 6.457% kept Peak 664 (3.69, 8.60, 114.88 ppm): 6 chemical-shift based assignments, quality = 0.425, support = 2.11, residual support = 8.95: O HA2 GLY 109 - HN GLY 109 16.667% * 99.3336% (0.43 10.0 2.12 9.01) = 99.334% kept HA ILE 119 - HN GLY 109 16.667% * 0.1693% (0.73 1.0 0.02 0.02) = 0.169% HB2 TRP 49 - HN GLY 109 16.667% * 0.1620% (0.70 1.0 0.02 0.02) = 0.162% HA THR 118 - HN GLY 109 16.667% * 0.1522% (0.65 1.0 0.02 0.02) = 0.152% HA ALA 84 - HN GLY 109 16.667% * 0.1341% (0.58 1.0 0.02 0.02) = 0.134% HA VAL 75 - HN GLY 109 16.667% * 0.0488% (0.21 1.0 0.02 0.02) = 0.049% Peak 666 (1.22, 8.60, 114.88 ppm): 8 chemical-shift based assignments, quality = 0.471, support = 0.562, residual support = 0.754: HG2 LYS+ 74 - HN GLY 109 12.500% * 67.3844% (0.46 0.75 1.11) = 67.384% kept HG LEU 71 - HN GLY 109 12.500% * 22.9074% (0.49 0.24 0.02) = 22.907% kept HG12 ILE 89 - HN GLY 109 12.500% * 2.8591% (0.73 0.02 0.02) = 2.859% kept HG3 LYS+ 111 - HN GLY 109 12.500% * 2.7348% (0.70 0.02 0.02) = 2.735% kept HG3 LYS+ 99 - HN GLY 109 12.500% * 1.6773% (0.43 0.02 0.02) = 1.677% kept HG13 ILE 19 - HN GLY 109 12.500% * 1.1119% (0.28 0.02 0.02) = 1.112% kept HB3 LEU 71 - HN GLY 109 12.500% * 0.7387% (0.19 0.02 0.02) = 0.739% HD2 LYS+ 112 - HN GLY 109 12.500% * 0.5863% (0.15 0.02 0.02) = 0.586% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 667 (0.90, 8.60, 114.88 ppm): 4 chemical-shift based assignments, quality = 0.643, support = 2.97, residual support = 5.18: QG1 VAL 108 - HN GLY 109 25.000% * 98.1928% (0.65 3.02 5.28) = 98.193% kept HB3 LEU 63 - HN GLY 109 25.000% * 0.9842% (0.26 0.08 0.02) = 0.984% QD1 LEU 40 - HN GLY 109 25.000% * 0.5149% (0.52 0.02 0.02) = 0.515% QD2 LEU 67 - HN GLY 109 25.000% * 0.3082% (0.31 0.02 0.02) = 0.308% Peak 668 (3.69, 8.75, 122.21 ppm): 6 chemical-shift based assignments, quality = 0.562, support = 1.87, residual support = 5.32: O HA2 GLY 109 - HN ALA 110 16.667% * 99.2918% (0.57 10.0 1.88 5.36) = 99.292% kept HA ILE 119 - HN ALA 110 16.667% * 0.1799% (0.97 1.0 0.02 0.02) = 0.180% HB2 TRP 49 - HN ALA 110 16.667% * 0.1721% (0.92 1.0 0.02 0.02) = 0.172% HA THR 118 - HN ALA 110 16.667% * 0.1617% (0.87 1.0 0.02 0.02) = 0.162% HA ALA 84 - HN ALA 110 16.667% * 0.1425% (0.76 1.0 0.02 0.02) = 0.142% HA VAL 75 - HN ALA 110 16.667% * 0.0518% (0.28 1.0 0.02 0.02) = 0.052% Peak 669 (1.84, 8.75, 122.21 ppm): 14 chemical-shift based assignments, quality = 0.583, support = 0.559, residual support = 0.738: HG12 ILE 103 - HN ALA 110 7.143% * 47.6543% (0.80 0.56 0.02) = 47.654% kept HG2 PRO 93 - HN ALA 110 7.143% * 24.1135% (0.22 1.01 3.00) = 24.113% kept HB ILE 103 - HN ALA 110 7.143% * 16.2728% (0.53 0.29 0.02) = 16.273% kept HG LEU 123 - HN ALA 110 7.143% * 2.0946% (0.98 0.02 0.02) = 2.095% kept HB3 PRO 52 - HN ALA 110 7.143% * 2.0946% (0.98 0.02 0.02) = 2.095% kept HB VAL 41 - HN ALA 110 7.143% * 1.3824% (0.65 0.02 0.02) = 1.382% kept HG3 PRO 68 - HN ALA 110 7.143% * 1.2098% (0.57 0.02 0.02) = 1.210% kept HG2 ARG+ 54 - HN ALA 110 7.143% * 1.0402% (0.49 0.02 0.02) = 1.040% kept HB3 ASP- 105 - HN ALA 110 7.143% * 0.9581% (0.45 0.02 0.02) = 0.958% QB LYS+ 66 - HN ALA 110 7.143% * 0.9581% (0.45 0.02 0.02) = 0.958% QB LYS+ 33 - HN ALA 110 7.143% * 0.7289% (0.34 0.02 0.02) = 0.729% HB3 GLN 90 - HN ALA 110 7.143% * 0.5941% (0.28 0.02 0.02) = 0.594% QB LYS+ 81 - HN ALA 110 7.143% * 0.4758% (0.22 0.02 0.02) = 0.476% QB LYS+ 106 - HN ALA 110 7.143% * 0.4229% (0.20 0.02 0.02) = 0.423% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 670 (1.44, 8.75, 122.21 ppm): 12 chemical-shift based assignments, quality = 0.68, support = 2.13, residual support = 9.01: O QB ALA 110 - HN ALA 110 8.333% * 98.9553% (0.69 10.0 2.15 9.10) = 98.955% kept QG LYS+ 66 - HN ALA 110 8.333% * 0.1428% (0.99 1.0 0.02 0.02) = 0.143% HB3 LEU 67 - HN ALA 110 8.333% * 0.1412% (0.98 1.0 0.02 0.02) = 0.141% QB ALA 61 - HN ALA 110 8.333% * 0.1292% (0.90 1.0 0.02 0.02) = 0.129% HG LEU 73 - HN ALA 110 8.333% * 0.1292% (0.90 1.0 0.02 0.02) = 0.129% HG2 LYS+ 102 - HN ALA 110 8.333% * 0.1154% (0.80 1.0 0.02 0.02) = 0.115% HG LEU 80 - HN ALA 110 8.333% * 0.1046% (0.73 1.0 0.02 0.02) = 0.105% HG12 ILE 19 - HN ALA 110 8.333% * 0.0874% (0.61 1.0 0.02 0.02) = 0.087% HB3 LEU 115 - HN ALA 110 8.333% * 0.0592% (0.41 1.0 0.02 0.02) = 0.059% HG LEU 40 - HN ALA 110 8.333% * 0.0592% (0.41 1.0 0.02 0.02) = 0.059% HG LEU 67 - HN ALA 110 8.333% * 0.0445% (0.31 1.0 0.02 0.02) = 0.044% HB2 LEU 80 - HN ALA 110 8.333% * 0.0321% (0.22 1.0 0.02 0.02) = 0.032% Peak 671 (2.02, 7.58, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 6.98, residual support = 272.5: O HB2 LYS+ 111 - HN LYS+ 111 8.333% * 99.3619% (1.00 10.0 7.02 274.21) = 99.362% kept HB2 GLN 17 - HN LYS+ 111 8.333% * 0.0976% (0.98 1.0 0.02 0.02) = 0.098% QB GLU- 15 - HN LYS+ 111 8.333% * 0.0976% (0.98 1.0 0.02 0.02) = 0.098% HB3 PRO 68 - HN LYS+ 111 8.333% * 0.0893% (0.90 1.0 0.02 0.02) = 0.089% HB3 GLU- 25 - HN LYS+ 111 8.333% * 0.0864% (0.87 1.0 0.02 0.02) = 0.086% QB GLU- 114 - HN LYS+ 111 8.333% * 0.0524% (0.53 1.0 0.02 0.36) = 0.052% HG3 GLN 30 - HN LYS+ 111 8.333% * 0.0524% (0.53 1.0 0.02 0.02) = 0.052% HB ILE 19 - HN LYS+ 111 8.333% * 0.0446% (0.45 1.0 0.02 0.02) = 0.045% HG2 PRO 68 - HN LYS+ 111 8.333% * 0.0374% (0.38 1.0 0.02 0.02) = 0.037% HB3 GLU- 100 - HN LYS+ 111 8.333% * 0.0307% (0.31 1.0 0.02 0.02) = 0.031% HB ILE 119 - HN LYS+ 111 8.333% * 0.0248% (0.25 1.0 0.02 0.02) = 0.025% HB2 GLN 30 - HN LYS+ 111 8.333% * 0.0248% (0.25 1.0 0.02 0.02) = 0.025% Peak 672 (1.52, 7.58, 125.75 ppm): 9 chemical-shift based assignments, quality = 0.912, support = 4.91, residual support = 260.0: O HB3 LYS+ 111 - HN LYS+ 111 11.111% * 94.7965% (0.92 10.0 5.15 274.21) = 94.797% kept HB3 LYS+ 121 - HN LYS+ 111 11.111% * 3.1755% (0.98 1.0 0.63 0.29) = 3.176% kept HD2 LYS+ 121 - HN LYS+ 111 11.111% * 1.3215% (0.41 1.0 0.63 0.29) = 1.321% kept HD3 LYS+ 74 - HN LYS+ 111 11.111% * 0.4315% (0.90 1.0 0.09 0.02) = 0.431% HG LEU 104 - HN LYS+ 111 11.111% * 0.1007% (0.98 1.0 0.02 0.02) = 0.101% QD LYS+ 66 - HN LYS+ 111 11.111% * 0.0822% (0.80 1.0 0.02 0.02) = 0.082% HG2 LYS+ 65 - HN LYS+ 111 11.111% * 0.0350% (0.34 1.0 0.02 0.02) = 0.035% QG2 THR 26 - HN LYS+ 111 11.111% * 0.0286% (0.28 1.0 0.02 0.02) = 0.029% HG2 LYS+ 33 - HN LYS+ 111 11.111% * 0.0286% (0.28 1.0 0.02 0.02) = 0.029% Peak 673 (1.22, 7.58, 125.75 ppm): 8 chemical-shift based assignments, quality = 0.821, support = 5.85, residual support = 240.5: HG3 LYS+ 111 - HN LYS+ 111 12.500% * 86.4480% (0.92 6.22 274.21) = 86.448% kept HD2 LYS+ 112 - HN LYS+ 111 12.500% * 11.8536% (0.20 3.98 28.95) = 11.854% kept HG2 LYS+ 74 - HN LYS+ 111 12.500% * 0.8551% (0.61 0.09 0.02) = 0.855% HG12 ILE 89 - HN LYS+ 111 12.500% * 0.2904% (0.97 0.02 0.52) = 0.290% HG LEU 71 - HN LYS+ 111 12.500% * 0.1947% (0.65 0.02 0.02) = 0.195% HG3 LYS+ 99 - HN LYS+ 111 12.500% * 0.1704% (0.57 0.02 0.02) = 0.170% HG13 ILE 19 - HN LYS+ 111 12.500% * 0.1129% (0.38 0.02 0.02) = 0.113% HB3 LEU 71 - HN LYS+ 111 12.500% * 0.0750% (0.25 0.02 0.02) = 0.075% Peak 674 (0.80, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.753, support = 1.24, residual support = 0.444: QD1 ILE 56 - HN LYS+ 111 20.000% * 44.0424% (0.76 1.68 0.74) = 44.042% kept HG3 LYS+ 121 - HN LYS+ 111 20.000% * 32.5311% (0.97 0.98 0.29) = 32.531% kept QD2 LEU 73 - HN LYS+ 111 20.000% * 15.8107% (0.49 0.95 0.15) = 15.811% kept HG LEU 31 - HN LYS+ 111 20.000% * 5.5847% (0.34 0.48 0.02) = 5.585% kept QD2 LEU 123 - HN LYS+ 111 20.000% * 2.0311% (0.34 0.17 0.02) = 2.031% kept Peak 675 (3.46, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.863, support = 5.68, residual support = 215.3: O HA LYS+ 112 - HN LYS+ 112 25.000% * 99.4406% (0.87 10.0 5.71 216.47) = 99.441% kept HB2 HIS 122 - HN LYS+ 112 25.000% * 0.4917% (0.61 1.0 0.14 0.02) = 0.492% HB THR 46 - HN LYS+ 112 25.000% * 0.0391% (0.34 1.0 0.02 0.02) = 0.039% HB2 HIS 22 - HN LYS+ 112 25.000% * 0.0286% (0.25 1.0 0.02 0.21) = 0.029% Peak 676 (2.02, 8.49, 124.18 ppm): 14 chemical-shift based assignments, quality = 0.844, support = 6.42, residual support = 27.7: HB2 LYS+ 111 - HN LYS+ 112 7.143% * 95.5446% (0.87 6.71 28.95) = 95.545% kept HB3 GLU- 25 - HN LYS+ 112 7.143% * 1.1647% (0.61 0.12 0.15) = 1.165% kept HG3 GLN 30 - HN LYS+ 112 7.143% * 1.0605% (0.80 0.08 0.02) = 1.061% kept HB2 GLN 30 - HN LYS+ 112 7.143% * 0.6447% (0.49 0.08 0.02) = 0.645% HB3 PRO 68 - HN LYS+ 112 7.143% * 0.3282% (1.00 0.02 0.02) = 0.328% QB GLU- 15 - HN LYS+ 112 7.143% * 0.2628% (0.80 0.02 0.02) = 0.263% HB2 GLN 17 - HN LYS+ 112 7.143% * 0.2628% (0.80 0.02 0.02) = 0.263% HB3 GLU- 100 - HN LYS+ 112 7.143% * 0.1858% (0.57 0.02 0.02) = 0.186% HB ILE 119 - HN LYS+ 112 7.143% * 0.1598% (0.49 0.02 0.02) = 0.160% HB VAL 108 - HN LYS+ 112 7.143% * 0.0913% (0.28 0.02 0.02) = 0.091% QB GLU- 114 - HN LYS+ 112 7.143% * 0.0913% (0.28 0.02 1.44) = 0.091% HB2 ARG+ 54 - HN LYS+ 112 7.143% * 0.0731% (0.22 0.02 0.02) = 0.073% HB ILE 19 - HN LYS+ 112 7.143% * 0.0731% (0.22 0.02 0.02) = 0.073% HG2 PRO 68 - HN LYS+ 112 7.143% * 0.0575% (0.18 0.02 0.02) = 0.057% Peak 677 (1.39, 8.49, 124.18 ppm): 13 chemical-shift based assignments, quality = 0.758, support = 5.39, residual support = 203.9: O HB2 LYS+ 112 - HN LYS+ 112 7.692% * 94.1321% (0.76 10.0 5.68 216.47) = 94.132% kept HB3 LEU 73 - HN LYS+ 112 7.692% * 4.0066% (0.87 1.0 0.75 1.98) = 4.007% kept HD3 LYS+ 121 - HN LYS+ 112 7.692% * 1.0338% (0.38 1.0 0.45 0.51) = 1.034% kept HG3 LYS+ 33 - HN LYS+ 112 7.692% * 0.1189% (0.97 1.0 0.02 0.02) = 0.119% HB VAL 42 - HN LYS+ 112 7.692% * 0.1137% (0.92 1.0 0.02 0.02) = 0.114% QB ALA 12 - HN LYS+ 112 7.692% * 0.1137% (0.92 1.0 0.02 0.02) = 0.114% HG3 LYS+ 65 - HN LYS+ 112 7.692% * 0.1137% (0.92 1.0 0.02 0.02) = 0.114% HG3 LYS+ 102 - HN LYS+ 112 7.692% * 0.1029% (0.84 1.0 0.02 0.02) = 0.103% QB LEU 98 - HN LYS+ 112 7.692% * 0.0846% (0.69 1.0 0.02 0.02) = 0.085% HG3 LYS+ 106 - HN LYS+ 112 7.692% * 0.0797% (0.65 1.0 0.02 0.02) = 0.080% HB3 LYS+ 74 - HN LYS+ 112 7.692% * 0.0506% (0.41 1.0 0.02 0.02) = 0.051% HB2 LEU 80 - HN LYS+ 112 7.692% * 0.0307% (0.25 1.0 0.02 0.02) = 0.031% HB3 PRO 93 - HN LYS+ 112 7.692% * 0.0190% (0.15 1.0 0.02 0.02) = 0.019% Peak 678 (1.18, 8.49, 124.18 ppm): 6 chemical-shift based assignments, quality = 0.831, support = 5.99, residual support = 216.0: O HB3 LYS+ 112 - HN LYS+ 112 16.667% * 84.1753% (0.90 10.0 5.85 216.47) = 84.175% kept HD2 LYS+ 112 - HN LYS+ 112 16.667% * 15.6292% (0.49 1.0 6.84 216.47) = 15.629% kept QG2 THR 94 - HN LYS+ 112 16.667% * 0.0814% (0.87 1.0 0.02 0.51) = 0.081% HG13 ILE 103 - HN LYS+ 112 16.667% * 0.0569% (0.61 1.0 0.02 0.02) = 0.057% HB3 LEU 71 - HN LYS+ 112 16.667% * 0.0386% (0.41 1.0 0.02 0.02) = 0.039% QG2 VAL 107 - HN LYS+ 112 16.667% * 0.0186% (0.20 1.0 0.02 0.02) = 0.019% Peak 680 (0.38, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.339, support = 5.92, residual support = 209.3: HG2 LYS+ 112 - HN LYS+ 112 25.000% * 96.6955% (0.34 6.12 216.47) = 96.696% kept QB ALA 64 - HN LYS+ 112 25.000% * 1.9273% (0.49 0.09 0.02) = 1.927% kept QB ALA 47 - HN LYS+ 112 25.000% * 0.7413% (0.80 0.02 0.02) = 0.741% QG1 VAL 42 - HN LYS+ 112 25.000% * 0.6359% (0.69 0.02 0.02) = 0.636% Peak 681 (0.80, 8.49, 124.18 ppm): 5 chemical-shift based assignments, quality = 0.744, support = 1.44, residual support = 2.13: QD1 ILE 56 - HN LYS+ 112 20.000% * 36.6564% (0.76 1.52 3.78) = 36.656% kept HG3 LYS+ 121 - HN LYS+ 112 20.000% * 33.1489% (0.97 1.09 0.51) = 33.149% kept QD2 LEU 73 - HN LYS+ 112 20.000% * 28.4389% (0.49 1.85 1.98) = 28.439% kept HG LEU 31 - HN LYS+ 112 20.000% * 1.5399% (0.34 0.14 0.51) = 1.540% kept QD2 LEU 123 - HN LYS+ 112 20.000% * 0.2159% (0.34 0.02 0.02) = 0.216% Peak 682 (1.06, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.871, support = 5.43, residual support = 203.0: HG3 LYS+ 112 - HN LYS+ 112 25.000% * 93.7917% (0.87 5.77 216.47) = 93.792% kept HG LEU 63 - HN LYS+ 112 25.000% * 5.8147% (0.98 0.32 0.16) = 5.815% kept QG2 VAL 24 - HN LYS+ 112 25.000% * 0.3359% (0.90 0.02 0.02) = 0.336% QG2 VAL 108 - HN LYS+ 112 25.000% * 0.0578% (0.15 0.02 0.02) = 0.058% Peak 683 (3.46, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.738, support = 5.33, residual support = 14.6: O HA LYS+ 112 - HN ASP- 113 25.000% * 99.8622% (0.74 10.0 5.34 14.66) = 99.862% kept HB2 HIS 122 - HN ASP- 113 25.000% * 0.0698% (0.52 1.0 0.02 0.02) = 0.070% HB THR 46 - HN ASP- 113 25.000% * 0.0393% (0.29 1.0 0.02 0.02) = 0.039% HB2 HIS 22 - HN ASP- 113 25.000% * 0.0287% (0.21 1.0 0.02 0.02) = 0.029% Peak 684 (2.69, 8.43, 117.70 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 3.34, residual support = 13.8: O QB ASP- 113 - HN ASP- 113 100.000% *100.0000% (0.82 10.0 3.34 13.81) = 100.000% kept Peak 685 (2.33, 8.43, 117.70 ppm): 7 chemical-shift based assignments, quality = 0.573, support = 1.84, residual support = 6.81: HG3 GLU- 25 - HN ASP- 113 14.286% * 41.5679% (0.79 1.33 0.67) = 41.568% kept QG GLU- 114 - HN ASP- 113 14.286% * 33.2706% (0.26 3.18 19.43) = 33.271% kept HG2 PRO 52 - HN ASP- 113 14.286% * 24.2383% (0.65 0.93 0.27) = 24.238% kept HB2 PRO 58 - HN ASP- 113 14.286% * 0.3302% (0.41 0.02 0.02) = 0.330% HB2 GLU- 79 - HN ASP- 113 14.286% * 0.2546% (0.32 0.02 0.02) = 0.255% HG3 GLU- 36 - HN ASP- 113 14.286% * 0.1692% (0.21 0.02 0.02) = 0.169% HG2 MET 92 - HN ASP- 113 14.286% * 0.1692% (0.21 0.02 0.02) = 0.169% Peak 686 (2.02, 8.43, 117.70 ppm): 12 chemical-shift based assignments, quality = 0.679, support = 2.31, residual support = 7.55: HB2 LYS+ 111 - HN ASP- 113 8.333% * 44.3210% (0.85 2.27 2.41) = 44.321% kept QB GLU- 114 - HN ASP- 113 8.333% * 32.6376% (0.45 3.17 19.43) = 32.638% kept HB3 GLU- 25 - HN ASP- 113 8.333% * 21.0812% (0.74 1.24 0.67) = 21.081% kept QB GLU- 15 - HN ASP- 113 8.333% * 0.3832% (0.84 0.02 0.02) = 0.383% HB2 GLN 17 - HN ASP- 113 8.333% * 0.3832% (0.84 0.02 0.02) = 0.383% HB3 PRO 68 - HN ASP- 113 8.333% * 0.3506% (0.76 0.02 0.02) = 0.351% HG3 GLN 30 - HN ASP- 113 8.333% * 0.2057% (0.45 0.02 0.02) = 0.206% HB ILE 19 - HN ASP- 113 8.333% * 0.1753% (0.38 0.02 0.02) = 0.175% HG2 PRO 68 - HN ASP- 113 8.333% * 0.1467% (0.32 0.02 0.02) = 0.147% HB3 GLU- 100 - HN ASP- 113 8.333% * 0.1207% (0.26 0.02 0.02) = 0.121% HB ILE 119 - HN ASP- 113 8.333% * 0.0975% (0.21 0.02 0.02) = 0.097% HB2 GLN 30 - HN ASP- 113 8.333% * 0.0975% (0.21 0.02 0.02) = 0.097% Peak 687 (1.39, 8.43, 117.70 ppm): 13 chemical-shift based assignments, quality = 0.634, support = 5.21, residual support = 13.7: HB2 LYS+ 112 - HN ASP- 113 7.692% * 93.5942% (0.65 5.56 14.66) = 93.594% kept HB3 LEU 73 - HN ASP- 113 7.692% * 2.3091% (0.74 0.12 0.02) = 2.309% kept HG3 LYS+ 106 - HN ASP- 113 7.692% * 1.2586% (0.55 0.09 0.02) = 1.259% kept HG3 LYS+ 33 - HN ASP- 113 7.692% * 0.4249% (0.82 0.02 0.02) = 0.425% QB ALA 12 - HN ASP- 113 7.692% * 0.4064% (0.79 0.02 0.02) = 0.406% HB VAL 42 - HN ASP- 113 7.692% * 0.4064% (0.79 0.02 0.02) = 0.406% HG3 LYS+ 65 - HN ASP- 113 7.692% * 0.4064% (0.79 0.02 0.02) = 0.406% HG3 LYS+ 102 - HN ASP- 113 7.692% * 0.3677% (0.71 0.02 0.02) = 0.368% QB LEU 98 - HN ASP- 113 7.692% * 0.3024% (0.59 0.02 0.02) = 0.302% HB3 LYS+ 74 - HN ASP- 113 7.692% * 0.1810% (0.35 0.02 0.02) = 0.181% HD3 LYS+ 121 - HN ASP- 113 7.692% * 0.1652% (0.32 0.02 0.02) = 0.165% HB2 LEU 80 - HN ASP- 113 7.692% * 0.1098% (0.21 0.02 0.02) = 0.110% HB3 PRO 93 - HN ASP- 113 7.692% * 0.0679% (0.13 0.02 0.02) = 0.068% Peak 688 (1.18, 8.43, 117.70 ppm): 6 chemical-shift based assignments, quality = 0.617, support = 4.85, residual support = 14.3: HB3 LYS+ 112 - HN ASP- 113 16.667% * 59.8560% (0.76 4.66 14.66) = 59.856% kept HD2 LYS+ 112 - HN ASP- 113 16.667% * 37.7641% (0.41 5.42 14.66) = 37.764% kept QG2 VAL 107 - HN ASP- 113 16.667% * 1.8399% (0.17 0.65 0.02) = 1.840% kept QG2 THR 94 - HN ASP- 113 16.667% * 0.2485% (0.74 0.02 0.02) = 0.248% HG13 ILE 103 - HN ASP- 113 16.667% * 0.1737% (0.52 0.02 0.02) = 0.174% HB3 LEU 71 - HN ASP- 113 16.667% * 0.1178% (0.35 0.02 0.02) = 0.118% Peak 689 (4.37, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.994, support = 3.35, residual support = 19.4: O HA ASP- 113 - HN GLU- 114 14.286% * 99.6702% (1.00 10.0 3.36 19.43) = 99.670% kept HA LYS+ 99 - HN GLU- 114 14.286% * 0.0800% (0.80 1.0 0.02 0.02) = 0.080% HA ASN 35 - HN GLU- 114 14.286% * 0.0646% (0.65 1.0 0.02 0.02) = 0.065% HA PHE 59 - HN GLU- 114 14.286% * 0.0606% (0.61 1.0 0.02 0.33) = 0.061% HA ILE 56 - HN GLU- 114 14.286% * 0.0606% (0.61 1.0 0.02 0.02) = 0.061% HA LEU 123 - HN GLU- 114 14.286% * 0.0486% (0.49 1.0 0.02 0.02) = 0.049% HA TRP 87 - HN GLU- 114 14.286% * 0.0154% (0.15 1.0 0.02 0.02) = 0.015% Peak 690 (2.68, 8.16, 121.97 ppm): 2 chemical-shift based assignments, quality = 0.964, support = 3.36, residual support = 19.4: QB ASP- 113 - HN GLU- 114 50.000% * 99.8629% (0.97 3.36 19.43) = 99.863% kept HB2 ASP- 62 - HN GLU- 114 50.000% * 0.1371% (0.22 0.02 0.02) = 0.137% Peak 691 (2.32, 8.16, 121.97 ppm): 6 chemical-shift based assignments, quality = 0.851, support = 2.97, residual support = 20.9: QG GLU- 114 - HN GLU- 114 16.667% * 63.5681% (0.84 3.98 32.50) = 63.568% kept HG3 GLU- 25 - HN GLU- 114 16.667% * 25.0653% (0.87 1.51 0.86) = 25.065% kept HG2 PRO 52 - HN GLU- 114 16.667% * 10.4402% (0.98 0.56 0.02) = 10.440% kept HB2 GLU- 79 - HN GLU- 114 16.667% * 0.3426% (0.90 0.02 0.02) = 0.343% HG3 GLU- 36 - HN GLU- 114 16.667% * 0.2919% (0.76 0.02 0.02) = 0.292% HG2 MET 92 - HN GLU- 114 16.667% * 0.2919% (0.76 0.02 0.02) = 0.292% Peak 692 (2.01, 8.16, 121.97 ppm): 9 chemical-shift based assignments, quality = 0.85, support = 3.78, residual support = 26.8: O QB GLU- 114 - HN GLU- 114 11.111% * 82.2936% (0.84 10.0 4.19 32.50) = 82.294% kept HB2 LYS+ 111 - HN GLU- 114 11.111% * 9.5051% (0.90 1.0 2.15 0.36) = 9.505% kept HB3 GLU- 25 - HN GLU- 114 11.111% * 7.7876% (1.00 1.0 1.58 0.86) = 7.788% kept QB GLU- 15 - HN GLU- 114 11.111% * 0.0932% (0.95 1.0 0.02 0.02) = 0.093% HB2 GLN 17 - HN GLU- 114 11.111% * 0.0932% (0.95 1.0 0.02 0.02) = 0.093% HB ILE 19 - HN GLU- 114 11.111% * 0.0753% (0.76 1.0 0.02 0.02) = 0.075% HG2 PRO 68 - HN GLU- 114 11.111% * 0.0677% (0.69 1.0 0.02 0.02) = 0.068% HB3 PRO 68 - HN GLU- 114 11.111% * 0.0598% (0.61 1.0 0.02 0.02) = 0.060% HG3 GLN 30 - HN GLU- 114 11.111% * 0.0246% (0.25 1.0 0.02 0.02) = 0.025% Peak 693 (1.52, 8.16, 121.97 ppm): 9 chemical-shift based assignments, quality = 0.888, support = 0.438, residual support = 0.184: HB3 LYS+ 111 - HN GLU- 114 11.111% * 48.0547% (0.92 0.55 0.36) = 48.055% kept HB3 LYS+ 121 - HN GLU- 114 11.111% * 38.9877% (0.98 0.42 0.02) = 38.988% kept QG2 THR 26 - HN GLU- 114 11.111% * 5.8762% (0.28 0.22 0.02) = 5.876% kept HG LEU 104 - HN GLU- 114 11.111% * 1.8719% (0.98 0.02 0.02) = 1.872% kept HD3 LYS+ 74 - HN GLU- 114 11.111% * 1.7127% (0.90 0.02 0.02) = 1.713% kept QD LYS+ 66 - HN GLU- 114 11.111% * 1.5292% (0.80 0.02 0.02) = 1.529% kept HD2 LYS+ 121 - HN GLU- 114 11.111% * 0.7851% (0.41 0.02 0.02) = 0.785% HG2 LYS+ 65 - HN GLU- 114 11.111% * 0.6514% (0.34 0.02 0.02) = 0.651% HG2 LYS+ 33 - HN GLU- 114 11.111% * 0.5310% (0.28 0.02 0.02) = 0.531% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 694 (1.10, 8.16, 121.97 ppm): 5 chemical-shift based assignments, quality = 0.795, support = 1.66, residual support = 1.14: HD3 LYS+ 112 - HN GLU- 114 20.000% * 36.0069% (0.98 2.02 1.44) = 36.007% kept QG1 VAL 107 - HN GLU- 114 20.000% * 20.1252% (0.84 1.33 2.26) = 20.125% kept HB3 LEU 31 - HN GLU- 114 20.000% * 15.6363% (0.45 1.92 0.22) = 15.636% kept QG1 VAL 24 - HN GLU- 114 20.000% * 14.8941% (1.00 0.82 0.15) = 14.894% kept HG13 ILE 119 - HN GLU- 114 20.000% * 13.3375% (0.41 1.79 0.81) = 13.337% kept Peak 695 (3.82, 8.85, 104.25 ppm): 6 chemical-shift based assignments, quality = 0.563, support = 3.64, residual support = 14.2: O HA GLU- 100 - HN GLY 101 16.667% * 99.4046% (0.57 10.0 3.66 14.25) = 99.405% kept HB2 CYS 53 - HN GLY 101 16.667% * 0.1694% (0.97 1.0 0.02 0.02) = 0.169% HD2 PRO 58 - HN GLY 101 16.667% * 0.1206% (0.69 1.0 0.02 0.02) = 0.121% HA GLN 30 - HN GLY 101 16.667% * 0.1065% (0.61 1.0 0.02 0.02) = 0.106% HA VAL 83 - HN GLY 101 16.667% * 0.1065% (0.61 1.0 0.02 0.02) = 0.106% HD3 PRO 52 - HN GLY 101 16.667% * 0.0924% (0.53 1.0 0.02 0.02) = 0.092% Peak 696 (3.54, 8.85, 104.25 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 2.86, residual support = 15.0: O HA2 GLY 101 - HN GLY 101 33.333% * 99.9154% (0.53 10.0 2.86 15.03) = 99.915% kept HD2 PRO 93 - HN GLY 101 33.333% * 0.0423% (0.22 1.0 0.02 0.02) = 0.042% HB2 TRP 27 - HN GLY 101 33.333% * 0.0423% (0.22 1.0 0.02 0.02) = 0.042% Peak 697 (3.82, 10.11, 128.03 ppm): 6 chemical-shift based assignments, quality = 0.563, support = 6.21, residual support = 71.7: O HA GLU- 100 - HN GLU- 100 16.667% * 99.4046% (0.57 10.0 6.24 72.12) = 99.405% kept HB2 CYS 53 - HN GLU- 100 16.667% * 0.1694% (0.97 1.0 0.02 0.02) = 0.169% HD2 PRO 58 - HN GLU- 100 16.667% * 0.1206% (0.69 1.0 0.02 0.02) = 0.121% HA GLN 30 - HN GLU- 100 16.667% * 0.1065% (0.61 1.0 0.02 0.02) = 0.106% HA VAL 83 - HN GLU- 100 16.667% * 0.1065% (0.61 1.0 0.02 0.02) = 0.106% HD3 PRO 52 - HN GLU- 100 16.667% * 0.0924% (0.53 1.0 0.02 0.02) = 0.092% Peak 698 (2.10, 10.11, 128.03 ppm): 8 chemical-shift based assignments, quality = 0.667, support = 3.62, residual support = 70.0: HG3 GLU- 100 - HN GLU- 100 12.500% * 97.0601% (0.69 3.73 72.12) = 97.060% kept QB GLN 32 - HN GLU- 100 12.500% * 0.7421% (0.98 0.02 0.02) = 0.742% HB2 PRO 68 - HN GLU- 100 12.500% * 0.7421% (0.98 0.02 0.02) = 0.742% HB VAL 24 - HN GLU- 100 12.500% * 0.7162% (0.95 0.02 0.02) = 0.716% HG2 PRO 58 - HN GLU- 100 12.500% * 0.2105% (0.28 0.02 0.02) = 0.211% HG3 PRO 52 - HN GLU- 100 12.500% * 0.2105% (0.28 0.02 0.02) = 0.211% HB2 GLU- 14 - HN GLU- 100 12.500% * 0.1686% (0.22 0.02 0.02) = 0.169% HG2 MET 11 - HN GLU- 100 12.500% * 0.1498% (0.20 0.02 0.02) = 0.150% Peak 699 (1.76, 10.11, 128.03 ppm): 4 chemical-shift based assignments, quality = 0.719, support = 5.26, residual support = 28.2: HB2 LYS+ 99 - HN GLU- 100 25.000% * 99.0753% (0.73 5.30 28.49) = 99.075% kept HB VAL 43 - HN GLU- 100 25.000% * 0.4297% (0.84 0.02 0.02) = 0.430% QD LYS+ 81 - HN GLU- 100 25.000% * 0.3932% (0.76 0.02 0.02) = 0.393% HB ILE 89 - HN GLU- 100 25.000% * 0.1018% (0.20 0.02 0.02) = 0.102% Peak 700 (1.32, 10.11, 128.03 ppm): 9 chemical-shift based assignments, quality = 0.889, support = 4.29, residual support = 19.4: HG2 LYS+ 99 - HN GLU- 100 11.111% * 67.7858% (0.90 5.85 28.49) = 67.786% kept HG2 LYS+ 38 - HN GLU- 100 11.111% * 15.6160% (0.97 1.25 0.26) = 15.616% kept QB ALA 88 - HN GLU- 100 11.111% * 9.7364% (0.95 0.80 0.25) = 9.736% kept QG2 THR 77 - HN GLU- 100 11.111% * 6.3047% (0.61 0.80 0.17) = 6.305% kept HG2 LYS+ 111 - HN GLU- 100 11.111% * 0.1672% (0.65 0.02 0.02) = 0.167% HB2 LEU 31 - HN GLU- 100 11.111% * 0.1463% (0.57 0.02 0.02) = 0.146% HB3 LEU 80 - HN GLU- 100 11.111% * 0.1063% (0.41 0.02 0.02) = 0.106% HB2 LEU 63 - HN GLU- 100 11.111% * 0.0798% (0.31 0.02 0.02) = 0.080% HB3 ASP- 44 - HN GLU- 100 11.111% * 0.0575% (0.22 0.02 0.02) = 0.058% Peak 702 (1.77, 8.33, 118.17 ppm): 8 chemical-shift based assignments, quality = 0.985, support = 4.69, residual support = 144.5: O HB2 LYS+ 99 - HN LYS+ 99 12.500% * 99.3939% (0.99 10.0 4.72 145.41) = 99.394% kept QD LYS+ 81 - HN LYS+ 99 12.500% * 0.4315% (0.98 1.0 0.09 0.02) = 0.431% HB VAL 43 - HN LYS+ 99 12.500% * 0.0949% (0.95 1.0 0.02 0.02) = 0.095% HB3 GLN 17 - HN LYS+ 99 12.500% * 0.0568% (0.57 1.0 0.02 0.02) = 0.057% HB2 LYS+ 99 - HN GLN 30 12.500% * 0.0065% (0.07 1.0 0.02 0.02) = 0.007% QD LYS+ 81 - HN GLN 30 12.500% * 0.0065% (0.06 1.0 0.02 0.02) = 0.006% HB VAL 43 - HN GLN 30 12.500% * 0.0062% (0.06 1.0 0.02 0.02) = 0.006% HB3 GLN 17 - HN GLN 30 12.500% * 0.0037% (0.04 1.0 0.02 0.02) = 0.004% Peak 703 (1.41, 8.33, 118.17 ppm): 24 chemical-shift based assignments, quality = 0.576, support = 3.24, residual support = 13.7: QB LEU 98 - HN LYS+ 99 4.167% * 80.8774% (0.57 3.95 16.80) = 80.877% kept HB2 LEU 80 - HN LYS+ 99 4.167% * 9.6920% (0.97 0.28 0.02) = 9.692% kept HB3 LYS+ 74 - HN LYS+ 99 4.167% * 2.5104% (0.84 0.08 0.02) = 2.510% kept HD3 LYS+ 121 - HN GLN 30 4.167% * 1.4879% (0.06 0.72 4.21) = 1.488% kept HG LEU 73 - HN LYS+ 99 4.167% * 1.4664% (0.15 0.26 0.02) = 1.466% kept HG12 ILE 19 - HN LYS+ 99 4.167% * 0.6488% (0.90 0.02 0.02) = 0.649% HD3 LYS+ 121 - HN LYS+ 99 4.167% * 0.6276% (0.87 0.02 0.02) = 0.628% QB ALA 110 - HN LYS+ 99 4.167% * 0.6043% (0.84 0.02 0.02) = 0.604% HG LEU 80 - HN LYS+ 99 4.167% * 0.5793% (0.80 0.02 0.02) = 0.579% QB ALA 61 - HN LYS+ 99 4.167% * 0.4388% (0.61 0.02 0.02) = 0.439% HB3 LEU 67 - HN LYS+ 99 4.167% * 0.3244% (0.45 0.02 0.02) = 0.324% QB ALA 12 - HN LYS+ 99 4.167% * 0.2233% (0.31 0.02 0.02) = 0.223% QG LYS+ 66 - HN LYS+ 99 4.167% * 0.2012% (0.28 0.02 0.02) = 0.201% HB2 LEU 80 - HN GLN 30 4.167% * 0.0459% (0.06 0.02 1.02) = 0.046% HG12 ILE 19 - HN GLN 30 4.167% * 0.0426% (0.06 0.02 7.82) = 0.043% HB3 LYS+ 74 - HN GLN 30 4.167% * 0.0397% (0.05 0.02 0.02) = 0.040% QB ALA 110 - HN GLN 30 4.167% * 0.0397% (0.05 0.02 0.02) = 0.040% HG LEU 80 - HN GLN 30 4.167% * 0.0381% (0.05 0.02 1.02) = 0.038% QB ALA 61 - HN GLN 30 4.167% * 0.0288% (0.04 0.02 0.02) = 0.029% QB LEU 98 - HN GLN 30 4.167% * 0.0269% (0.04 0.02 0.67) = 0.027% HB3 LEU 67 - HN GLN 30 4.167% * 0.0213% (0.03 0.02 0.02) = 0.021% QB ALA 12 - HN GLN 30 4.167% * 0.0147% (0.02 0.02 0.02) = 0.015% QG LYS+ 66 - HN GLN 30 4.167% * 0.0132% (0.02 0.02 0.02) = 0.013% HG LEU 73 - HN GLN 30 4.167% * 0.0073% (0.01 0.02 0.71) = 0.007% Peak 704 (0.72, 8.33, 118.17 ppm): 10 chemical-shift based assignments, quality = 0.73, support = 3.34, residual support = 12.9: QD1 LEU 98 - HN LYS+ 99 10.000% * 50.9692% (0.69 3.81 16.80) = 50.969% kept QD2 LEU 104 - HN LYS+ 99 10.000% * 46.6647% (0.80 2.99 9.37) = 46.665% kept QD1 ILE 19 - HN LYS+ 99 10.000% * 1.0319% (0.65 0.08 0.02) = 1.032% kept QD2 LEU 104 - HN GLN 30 10.000% * 0.6948% (0.05 0.68 1.44) = 0.695% QG2 VAL 18 - HN LYS+ 99 10.000% * 0.4715% (0.22 0.11 0.02) = 0.471% QG2 THR 46 - HN LYS+ 99 10.000% * 0.1201% (0.31 0.02 0.02) = 0.120% QD1 LEU 98 - HN GLN 30 10.000% * 0.0176% (0.05 0.02 0.67) = 0.018% QD1 ILE 19 - HN GLN 30 10.000% * 0.0165% (0.04 0.02 7.82) = 0.017% QG2 THR 46 - HN GLN 30 10.000% * 0.0079% (0.02 0.02 0.02) = 0.008% QG2 VAL 18 - HN GLN 30 10.000% * 0.0057% (0.01 0.02 0.02) = 0.006% Peak 706 (0.59, 8.33, 118.17 ppm): 14 chemical-shift based assignments, quality = 0.811, support = 2.68, residual support = 6.24: QD1 LEU 104 - HN LYS+ 99 7.143% * 65.7980% (0.87 3.69 9.37) = 65.798% kept QD2 LEU 80 - HN LYS+ 99 7.143% * 14.3201% (0.99 0.70 0.02) = 14.320% kept QD1 LEU 73 - HN LYS+ 99 7.143% * 7.7823% (0.87 0.44 0.02) = 7.782% kept QD2 LEU 80 - HN GLN 30 7.143% * 2.8122% (0.07 2.10 1.02) = 2.812% kept QG1 VAL 83 - HN LYS+ 99 7.143% * 2.3634% (0.41 0.28 0.02) = 2.363% kept QD1 LEU 63 - HN LYS+ 99 7.143% * 1.8543% (0.87 0.10 0.02) = 1.854% kept QD2 LEU 115 - HN GLN 30 7.143% * 1.7092% (0.07 1.27 0.30) = 1.709% kept QD1 LEU 104 - HN GLN 30 7.143% * 1.4290% (0.06 1.22 1.44) = 1.429% kept QD1 LEU 73 - HN GLN 30 7.143% * 1.3644% (0.06 1.16 0.71) = 1.364% kept QD2 LEU 115 - HN LYS+ 99 7.143% * 0.4107% (1.00 0.02 0.02) = 0.411% QD2 LEU 63 - HN LYS+ 99 7.143% * 0.1144% (0.28 0.02 0.02) = 0.114% QD1 LEU 63 - HN GLN 30 7.143% * 0.0235% (0.06 0.02 0.02) = 0.023% QG1 VAL 83 - HN GLN 30 7.143% * 0.0111% (0.03 0.02 0.02) = 0.011% QD2 LEU 63 - HN GLN 30 7.143% * 0.0075% (0.02 0.02 0.02) = 0.008% Peak 707 (2.38, 9.69, 125.68 ppm): 6 chemical-shift based assignments, quality = 0.64, support = 3.65, residual support = 9.38: HB3 PHE 97 - HN LEU 98 16.667% * 94.4020% (0.65 3.86 9.93) = 94.402% kept HB2 GLN 116 - HN LEU 98 16.667% * 3.7222% (0.80 0.12 0.02) = 3.722% kept HB2 GLU- 100 - HN LEU 98 16.667% * 0.6781% (0.90 0.02 0.02) = 0.678% QG GLU- 79 - HN LEU 98 16.667% * 0.6315% (0.84 0.02 0.02) = 0.632% QG GLN 32 - HN LEU 98 16.667% * 0.3978% (0.53 0.02 0.02) = 0.398% HB2 PRO 58 - HN LEU 98 16.667% * 0.1683% (0.22 0.02 0.02) = 0.168% Peak 708 (1.84, 9.69, 125.68 ppm): 14 chemical-shift based assignments, quality = 0.654, support = 2.8, residual support = 12.7: HG12 ILE 103 - HN LEU 98 7.143% * 40.6083% (0.80 3.16 13.09) = 40.608% kept HB VAL 41 - HN LEU 98 7.143% * 35.8060% (0.65 3.45 15.64) = 35.806% kept HB3 ASP- 105 - HN LEU 98 7.143% * 11.1452% (0.45 1.55 7.14) = 11.145% kept HB ILE 103 - HN LEU 98 7.143% * 7.7384% (0.53 0.92 13.09) = 7.738% kept QB LYS+ 106 - HN LEU 98 7.143% * 3.2515% (0.20 1.03 0.02) = 3.251% kept HG LEU 123 - HN LEU 98 7.143% * 0.3141% (0.98 0.02 0.02) = 0.314% HB3 PRO 52 - HN LEU 98 7.143% * 0.3141% (0.98 0.02 0.02) = 0.314% HG3 PRO 68 - HN LEU 98 7.143% * 0.1814% (0.57 0.02 0.02) = 0.181% HG2 ARG+ 54 - HN LEU 98 7.143% * 0.1560% (0.49 0.02 0.02) = 0.156% QB LYS+ 66 - HN LEU 98 7.143% * 0.1437% (0.45 0.02 0.02) = 0.144% QB LYS+ 33 - HN LEU 98 7.143% * 0.1093% (0.34 0.02 0.02) = 0.109% HB3 GLN 90 - HN LEU 98 7.143% * 0.0891% (0.28 0.02 0.02) = 0.089% QB LYS+ 81 - HN LEU 98 7.143% * 0.0714% (0.22 0.02 0.02) = 0.071% HG2 PRO 93 - HN LEU 98 7.143% * 0.0714% (0.22 0.02 0.02) = 0.071% Peak 709 (1.41, 9.69, 125.68 ppm): 13 chemical-shift based assignments, quality = 0.818, support = 4.4, residual support = 68.3: O QB LEU 98 - HN LEU 98 7.692% * 96.6483% (0.84 10.0 4.54 70.72) = 96.648% kept HG12 ILE 19 - HN LEU 98 7.692% * 1.6577% (0.65 1.0 0.44 0.02) = 1.658% kept HB3 LYS+ 74 - HN LEU 98 7.692% * 0.9353% (0.99 1.0 0.16 0.02) = 0.935% HG LEU 80 - HN LEU 98 7.692% * 0.2672% (0.53 1.0 0.09 0.02) = 0.267% HD3 LYS+ 121 - HN LEU 98 7.692% * 0.1155% (1.00 1.0 0.02 0.02) = 0.115% HB2 LEU 80 - HN LEU 98 7.692% * 0.1134% (0.98 1.0 0.02 0.02) = 0.113% QB ALA 12 - HN LEU 98 7.692% * 0.0655% (0.57 1.0 0.02 0.02) = 0.066% QB ALA 110 - HN LEU 98 7.692% * 0.0655% (0.57 1.0 0.02 0.02) = 0.066% QB ALA 61 - HN LEU 98 7.692% * 0.0395% (0.34 1.0 0.02 0.02) = 0.039% HG3 LYS+ 33 - HN LEU 98 7.692% * 0.0258% (0.22 1.0 0.02 0.02) = 0.026% HB3 LEU 67 - HN LEU 98 7.692% * 0.0258% (0.22 1.0 0.02 0.02) = 0.026% HB VAL 42 - HN LEU 98 7.692% * 0.0203% (0.18 1.0 0.02 0.13) = 0.020% HG3 LYS+ 65 - HN LEU 98 7.692% * 0.0203% (0.18 1.0 0.02 0.02) = 0.020% Peak 710 (0.99, 9.69, 125.68 ppm): 7 chemical-shift based assignments, quality = 0.89, support = 2.78, residual support = 6.96: QD2 LEU 40 - HN LEU 98 14.286% * 59.8823% (0.97 3.98 6.81) = 59.882% kept QG2 ILE 103 - HN LEU 98 14.286% * 18.9005% (0.87 1.40 13.09) = 18.900% kept HB VAL 75 - HN LEU 98 14.286% * 8.7450% (0.73 0.77 0.10) = 8.745% kept HG3 LYS+ 74 - HN LEU 98 14.286% * 5.5747% (0.76 0.47 0.02) = 5.575% kept QD1 LEU 67 - HN LEU 98 14.286% * 3.7798% (0.95 0.26 0.02) = 3.780% kept QD1 ILE 103 - HN LEU 98 14.286% * 3.0310% (0.20 0.98 13.09) = 3.031% kept QD2 LEU 71 - HN LEU 98 14.286% * 0.0867% (0.28 0.02 0.02) = 0.087% Peak 711 (0.73, 9.69, 125.68 ppm): 7 chemical-shift based assignments, quality = 0.594, support = 2.66, residual support = 37.1: QD1 LEU 98 - HN LEU 98 14.286% * 44.9980% (0.38 4.46 70.72) = 44.998% kept QD2 LEU 104 - HN LEU 98 14.286% * 33.1349% (0.99 1.24 11.45) = 33.135% kept QG1 VAL 41 - HN LEU 98 14.286% * 9.1736% (0.15 2.21 15.64) = 9.174% kept QG2 THR 46 - HN LEU 98 14.286% * 7.6929% (0.61 0.47 0.02) = 7.693% kept QD1 ILE 19 - HN LEU 98 14.286% * 2.7002% (0.92 0.11 0.02) = 2.700% kept QG2 VAL 18 - HN LEU 98 14.286% * 2.1509% (0.49 0.16 0.02) = 2.151% kept QG1 VAL 43 - HN LEU 98 14.286% * 0.1495% (0.28 0.02 0.02) = 0.149% Peak 712 (0.58, 9.69, 125.68 ppm): 9 chemical-shift based assignments, quality = 0.348, support = 2.54, residual support = 27.1: QG2 VAL 41 - HN LEU 98 11.111% * 29.7116% (0.28 2.68 15.64) = 29.712% kept QD2 LEU 98 - HN LEU 98 11.111% * 28.1502% (0.15 4.57 70.72) = 28.150% kept QD1 LEU 104 - HN LEU 98 11.111% * 22.3542% (0.31 1.81 11.45) = 22.354% kept QD2 LEU 63 - HN LEU 98 11.111% * 10.9479% (0.84 0.33 0.02) = 10.948% kept QD1 LEU 73 - HN LEU 98 11.111% * 5.8917% (0.90 0.16 0.02) = 5.892% kept QD2 LEU 80 - HN LEU 98 11.111% * 1.6536% (0.53 0.08 0.02) = 1.654% kept QD1 LEU 63 - HN LEU 98 11.111% * 0.7158% (0.90 0.02 0.02) = 0.716% QD2 LEU 115 - HN LEU 98 11.111% * 0.4519% (0.57 0.02 0.02) = 0.452% QD1 LEU 80 - HN LEU 98 11.111% * 0.1231% (0.15 0.02 0.02) = 0.123% Peak 713 (2.99, 8.40, 123.79 ppm): 7 chemical-shift based assignments, quality = 0.926, support = 4.49, residual support = 55.2: O HB2 PHE 97 - HN PHE 97 14.286% * 95.5557% (0.95 10.0 4.62 57.31) = 95.556% kept QE LYS+ 106 - HN PHE 97 14.286% * 4.1990% (0.53 1.0 1.58 11.16) = 4.199% kept HB3 TRP 27 - HN PHE 97 14.286% * 0.0975% (0.97 1.0 0.02 0.02) = 0.097% QE LYS+ 99 - HN PHE 97 14.286% * 0.0613% (0.61 1.0 0.02 0.02) = 0.061% HB3 PHE 60 - HN PHE 97 14.286% * 0.0345% (0.34 1.0 0.02 0.02) = 0.034% QE LYS+ 38 - HN PHE 97 14.286% * 0.0345% (0.34 1.0 0.02 0.02) = 0.034% QE LYS+ 102 - HN PHE 97 14.286% * 0.0177% (0.18 1.0 0.02 0.02) = 0.018% Peak 714 (2.62, 8.40, 123.79 ppm): 2 chemical-shift based assignments, quality = 0.978, support = 5.52, residual support = 35.3: HG2 MET 96 - HN PHE 97 50.000% * 99.8208% (0.98 5.53 35.35) = 99.821% kept HB2 PRO 52 - HN PHE 97 50.000% * 0.1792% (0.49 0.02 0.02) = 0.179% Peak 715 (2.38, 8.40, 123.79 ppm): 6 chemical-shift based assignments, quality = 0.333, support = 4.68, residual support = 52.5: O HB3 PHE 97 - HN PHE 97 16.667% * 91.0232% (0.34 10.0 4.95 57.31) = 91.023% kept HB VAL 107 - HN PHE 97 16.667% * 8.1960% (0.28 1.0 2.21 3.90) = 8.196% kept QG GLU- 79 - HN PHE 97 16.667% * 0.2663% (1.00 1.0 0.02 0.02) = 0.266% QG GLN 32 - HN PHE 97 16.667% * 0.2229% (0.84 1.0 0.02 0.02) = 0.223% HB2 GLU- 100 - HN PHE 97 16.667% * 0.1618% (0.61 1.0 0.02 0.02) = 0.162% HB2 GLN 116 - HN PHE 97 16.667% * 0.1299% (0.49 1.0 0.02 0.02) = 0.130% Peak 716 (2.24, 8.40, 123.79 ppm): 8 chemical-shift based assignments, quality = 0.742, support = 3.97, residual support = 38.2: HB2 ASP- 105 - HN PHE 97 12.500% * 58.6598% (0.98 3.34 45.09) = 58.660% kept HB2 MET 96 - HN PHE 97 12.500% * 33.2147% (0.31 6.00 35.35) = 33.215% kept HG3 MET 92 - HN PHE 97 12.500% * 5.3739% (0.90 0.33 0.02) = 5.374% kept HB3 ASP- 76 - HN PHE 97 12.500% * 1.9878% (0.84 0.13 0.02) = 1.988% kept HB2 GLU- 29 - HN PHE 97 12.500% * 0.2871% (0.80 0.02 0.02) = 0.287% HG2 GLU- 100 - HN PHE 97 12.500% * 0.2740% (0.76 0.02 0.02) = 0.274% HG12 ILE 119 - HN PHE 97 12.500% * 0.1474% (0.41 0.02 2.23) = 0.147% QG GLN 90 - HN PHE 97 12.500% * 0.0553% (0.15 0.02 0.02) = 0.055% Peak 717 (1.90, 8.40, 123.79 ppm): 8 chemical-shift based assignments, quality = 0.272, support = 4.9, residual support = 28.7: HB3 MET 96 - HN PHE 97 12.500% * 81.2620% (0.15 6.01 35.35) = 81.262% kept HB3 PRO 58 - HN PHE 97 12.500% * 12.7113% (0.98 0.15 0.11) = 12.711% kept HB2 MET 92 - HN PHE 97 12.500% * 1.5213% (0.87 0.02 0.02) = 1.521% kept HB3 GLN 30 - HN PHE 97 12.500% * 1.2735% (0.73 0.02 0.02) = 1.273% kept HG3 MET 11 - HN PHE 97 12.500% * 0.9929% (0.57 0.02 0.02) = 0.993% HB3 LYS+ 38 - HN PHE 97 12.500% * 0.9227% (0.53 0.02 0.02) = 0.923% HB3 GLU- 14 - HN PHE 97 12.500% * 0.6582% (0.38 0.02 0.02) = 0.658% HB ILE 56 - HN PHE 97 12.500% * 0.6582% (0.38 0.02 0.02) = 0.658% Peak 718 (1.00, 8.40, 123.79 ppm): 6 chemical-shift based assignments, quality = 0.744, support = 1.39, residual support = 1.5: HB VAL 75 - HN PHE 97 16.667% * 32.3527% (0.95 1.60 2.11) = 32.353% kept QD2 LEU 40 - HN PHE 97 16.667% * 29.3630% (0.76 1.80 2.32) = 29.363% kept QD1 LEU 67 - HN PHE 97 16.667% * 11.5502% (0.73 0.75 0.02) = 11.550% kept HG3 LYS+ 74 - HN PHE 97 16.667% * 10.7195% (0.49 1.03 0.02) = 10.719% kept QG2 ILE 103 - HN PHE 97 16.667% * 10.4633% (0.61 0.81 0.02) = 10.463% kept QD1 ILE 119 - HN PHE 97 16.667% * 5.5514% (0.25 1.04 2.23) = 5.551% kept Peak 719 (2.52, 9.32, 123.66 ppm): 5 chemical-shift based assignments, quality = 0.265, support = 3.27, residual support = 9.31: HB3 PHE 95 - HN MET 96 20.000% * 84.0341% (0.24 3.85 11.07) = 84.034% kept HG3 GLN 116 - HN MET 96 20.000% * 9.5820% (0.46 0.22 0.02) = 9.582% kept HG2 GLN 116 - HN MET 96 20.000% * 3.6775% (0.19 0.21 0.02) = 3.677% kept HG2 GLU- 25 - HN MET 96 20.000% * 1.7156% (0.93 0.02 0.02) = 1.716% kept HB3 TRP 87 - HN MET 96 20.000% * 0.9909% (0.54 0.02 0.02) = 0.991% Peak 720 (2.21, 9.32, 123.66 ppm): 8 chemical-shift based assignments, quality = 0.92, support = 3.8, residual support = 106.0: O HB2 MET 96 - HN MET 96 12.500% * 95.9544% (0.94 10.0 3.94 110.46) = 95.954% kept HB2 ASP- 105 - HN MET 96 12.500% * 1.6234% (0.42 1.0 0.75 0.02) = 1.623% kept QG GLN 17 - HN MET 96 12.500% * 1.2770% (0.61 1.0 0.41 0.02) = 1.277% kept HB VAL 70 - HN MET 96 12.500% * 0.9402% (0.69 1.0 0.27 0.02) = 0.940% HG2 GLU- 100 - HN MET 96 12.500% * 0.0735% (0.72 1.0 0.02 0.02) = 0.073% HB3 ASP- 76 - HN MET 96 12.500% * 0.0661% (0.65 1.0 0.02 0.02) = 0.066% HB2 GLU- 25 - HN MET 96 12.500% * 0.0506% (0.50 1.0 0.02 0.02) = 0.051% HG3 MET 92 - HN MET 96 12.500% * 0.0148% (0.15 1.0 0.02 0.02) = 0.015% Peak 721 (1.94, 9.32, 123.66 ppm): 7 chemical-shift based assignments, quality = 0.57, support = 3.77, residual support = 107.3: O HB3 MET 96 - HN MET 96 14.286% * 97.1706% (0.57 10.0 3.86 110.46) = 97.171% kept HB VAL 18 - HN MET 96 14.286% * 2.4275% (0.50 1.0 0.58 0.29) = 2.427% kept HB2 LEU 40 - HN MET 96 14.286% * 0.1515% (0.89 1.0 0.02 0.70) = 0.152% HB3 ARG+ 54 - HN MET 96 14.286% * 0.1283% (0.76 1.0 0.02 0.02) = 0.128% HB3 GLU- 14 - HN MET 96 14.286% * 0.0494% (0.29 1.0 0.02 0.02) = 0.049% HB2 LEU 67 - HN MET 96 14.286% * 0.0445% (0.26 1.0 0.02 0.44) = 0.045% HG3 MET 11 - HN MET 96 14.286% * 0.0281% (0.17 1.0 0.02 0.02) = 0.028% Peak 722 (1.80, 9.32, 123.66 ppm): 9 chemical-shift based assignments, quality = 0.593, support = 0.662, residual support = 3.26: HB2 LEU 71 - HN MET 96 11.111% * 47.2183% (0.82 0.49 0.37) = 47.218% kept HB VAL 43 - HN MET 96 11.111% * 29.7980% (0.19 1.37 10.32) = 29.798% kept HB3 GLN 17 - HN MET 96 11.111% * 10.2920% (0.87 0.10 0.02) = 10.292% kept HG2 PRO 93 - HN MET 96 11.111% * 7.5367% (0.46 0.14 0.02) = 7.537% kept QB LYS+ 65 - HN MET 96 11.111% * 1.8416% (0.79 0.02 0.02) = 1.842% kept QB LYS+ 102 - HN MET 96 11.111% * 1.6010% (0.69 0.02 0.02) = 1.601% kept HB2 LYS+ 99 - HN MET 96 11.111% * 0.6130% (0.26 0.02 0.02) = 0.613% QB LYS+ 66 - HN MET 96 11.111% * 0.5498% (0.24 0.02 0.02) = 0.550% QD LYS+ 81 - HN MET 96 11.111% * 0.5498% (0.24 0.02 0.02) = 0.550% Peak 723 (1.19, 9.32, 123.66 ppm): 6 chemical-shift based assignments, quality = 0.838, support = 1.03, residual support = 2.52: QG2 THR 94 - HN MET 96 16.667% * 31.8920% (0.85 1.37 0.48) = 31.892% kept HD2 LYS+ 112 - HN MET 96 16.667% * 27.8652% (0.93 1.09 4.66) = 27.865% kept HB3 LEU 71 - HN MET 96 16.667% * 17.3648% (0.89 0.71 0.37) = 17.365% kept HB3 LYS+ 112 - HN MET 96 16.667% * 17.1010% (0.82 0.76 4.66) = 17.101% kept HG12 ILE 89 - HN MET 96 16.667% * 4.3385% (0.21 0.75 4.85) = 4.339% kept HG3 LYS+ 111 - HN MET 96 16.667% * 1.4385% (0.26 0.20 0.02) = 1.439% kept Peak 724 (0.75, 9.32, 123.66 ppm): 6 chemical-shift based assignments, quality = 0.821, support = 1.54, residual support = 4.88: QG1 VAL 43 - HN MET 96 16.667% * 45.9016% (0.76 2.52 10.32) = 45.902% kept QG2 VAL 18 - HN MET 96 16.667% * 18.1177% (0.91 0.83 0.29) = 18.118% kept QG2 THR 46 - HN MET 96 16.667% * 17.4986% (0.94 0.77 0.46) = 17.499% kept QD1 ILE 19 - HN MET 96 16.667% * 12.9796% (0.82 0.66 0.10) = 12.980% kept QD2 LEU 104 - HN MET 96 16.667% * 5.2267% (0.69 0.32 0.02) = 5.227% kept QG1 VAL 41 - HN MET 96 16.667% * 0.2759% (0.57 0.02 0.02) = 0.276% Peak 725 (0.58, 9.32, 123.66 ppm): 9 chemical-shift based assignments, quality = 0.685, support = 0.527, residual support = 0.362: QD2 LEU 115 - HN MET 96 11.111% * 23.1709% (0.54 0.82 1.28) = 23.171% kept QD1 LEU 63 - HN MET 96 11.111% * 22.0976% (0.85 0.49 0.15) = 22.098% kept QD1 LEU 73 - HN MET 96 11.111% * 18.3906% (0.85 0.41 0.02) = 18.391% kept QD2 LEU 63 - HN MET 96 11.111% * 17.3402% (0.79 0.41 0.15) = 17.340% kept QD2 LEU 80 - HN MET 96 11.111% * 12.8243% (0.50 0.49 0.02) = 12.824% kept QD1 LEU 104 - HN MET 96 11.111% * 5.5873% (0.29 0.36 0.02) = 5.587% kept QG2 VAL 41 - HN MET 96 11.111% * 0.2792% (0.26 0.02 0.02) = 0.279% QD1 LEU 80 - HN MET 96 11.111% * 0.1549% (0.15 0.02 0.02) = 0.155% QD2 LEU 98 - HN MET 96 11.111% * 0.1549% (0.15 0.02 0.02) = 0.155% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 726 (0.10, 9.32, 123.66 ppm): 3 chemical-shift based assignments, quality = 0.627, support = 1.48, residual support = 3.68: QD1 ILE 89 - HN MET 96 33.333% * 63.7681% (0.72 1.55 4.85) = 63.768% kept QG2 VAL 83 - HN MET 96 33.333% * 36.0861% (0.46 1.38 1.62) = 36.086% kept QD2 LEU 31 - HN MET 96 33.333% * 0.1458% (0.13 0.02 0.02) = 0.146% Peak 727 (3.21, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 3.82, residual support = 71.9: O HB2 PHE 95 - HN PHE 95 100.000% *100.0000% (0.87 10.0 3.82 71.94) = 100.000% kept Peak 728 (2.54, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 4.12, residual support = 71.8: O HB3 PHE 95 - HN PHE 95 33.333% * 99.8580% (0.98 10.0 4.12 71.94) = 99.858% kept HG2 GLN 116 - HN PHE 95 33.333% * 0.0964% (0.95 1.0 0.02 0.02) = 0.096% HG2 GLU- 25 - HN PHE 95 33.333% * 0.0457% (0.45 1.0 0.02 0.02) = 0.046% Peak 729 (2.41, 9.87, 125.46 ppm): 6 chemical-shift based assignments, quality = 0.902, support = 2.89, residual support = 22.7: HB VAL 107 - HN PHE 95 16.667% * 71.8614% (0.99 3.60 30.62) = 71.861% kept QE LYS+ 112 - HN PHE 95 16.667% * 18.1607% (0.69 1.31 2.78) = 18.161% kept HB3 PHE 45 - HN PHE 95 16.667% * 9.4710% (0.69 0.69 2.00) = 9.471% kept QG GLN 32 - HN PHE 95 16.667% * 0.2763% (0.69 0.02 0.02) = 0.276% QG GLU- 79 - HN PHE 95 16.667% * 0.1510% (0.38 0.02 0.02) = 0.151% HG2 GLU- 29 - HN PHE 95 16.667% * 0.0796% (0.20 0.02 0.02) = 0.080% Peak 730 (1.18, 9.87, 125.46 ppm): 6 chemical-shift based assignments, quality = 0.724, support = 2.85, residual support = 11.0: QG2 THR 94 - HN PHE 95 16.667% * 52.7426% (0.87 3.79 12.34) = 52.743% kept HB3 LYS+ 112 - HN PHE 95 16.667% * 15.6932% (0.90 1.09 2.78) = 15.693% kept QG2 VAL 107 - HN PHE 95 16.667% * 12.3821% (0.20 3.90 30.62) = 12.382% kept HG13 ILE 103 - HN PHE 95 16.667% * 9.4992% (0.61 0.98 0.54) = 9.499% kept HD2 LYS+ 112 - HN PHE 95 16.667% * 8.9527% (0.49 1.15 2.78) = 8.953% kept HB3 LEU 71 - HN PHE 95 16.667% * 0.7301% (0.41 0.11 0.02) = 0.730% Peak 731 (3.96, 8.03, 115.19 ppm): 12 chemical-shift based assignments, quality = 0.64, support = 2.5, residual support = 20.0: O HB THR 94 - HN THR 94 8.333% * 98.9931% (0.65 10.0 2.52 20.21) = 98.993% kept QB SER 85 - HN THR 94 8.333% * 0.1477% (0.97 1.0 0.02 0.02) = 0.148% HA2 GLY 16 - HN THR 94 8.333% * 0.1477% (0.97 1.0 0.02 0.02) = 0.148% HA ALA 120 - HN THR 94 8.333% * 0.1448% (0.95 1.0 0.02 0.02) = 0.145% HA LYS+ 65 - HN THR 94 8.333% * 0.1413% (0.92 1.0 0.02 0.02) = 0.141% QB SER 48 - HN THR 94 8.333% * 0.1169% (0.76 1.0 0.02 0.02) = 0.117% HA LYS+ 121 - HN THR 94 8.333% * 0.0866% (0.57 1.0 0.02 0.02) = 0.087% HA2 GLY 51 - HN THR 94 8.333% * 0.0745% (0.49 1.0 0.02 0.02) = 0.074% HD2 PRO 52 - HN THR 94 8.333% * 0.0522% (0.34 1.0 0.02 0.02) = 0.052% QB SER 117 - HN THR 94 8.333% * 0.0382% (0.25 1.0 0.02 0.02) = 0.038% HA GLN 32 - HN THR 94 8.333% * 0.0303% (0.20 1.0 0.02 0.02) = 0.030% HA ALA 88 - HN THR 94 8.333% * 0.0268% (0.18 1.0 0.02 0.02) = 0.027% Peak 732 (3.06, 8.03, 115.19 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 2.52, residual support = 11.8: HB2 PHE 45 - HN THR 94 33.333% * 59.5530% (0.95 2.96 18.97) = 59.553% kept QE LYS+ 111 - HN THR 94 33.333% * 40.2059% (1.00 1.89 1.30) = 40.206% kept HB2 CYS 21 - HN THR 94 33.333% * 0.2411% (0.57 0.02 0.02) = 0.241% Peak 733 (2.44, 8.03, 115.19 ppm): 8 chemical-shift based assignments, quality = 0.522, support = 1.59, residual support = 10.3: HB3 PHE 45 - HN THR 94 12.500% * 53.2866% (0.57 2.04 18.97) = 53.287% kept QE LYS+ 112 - HN THR 94 12.500% * 32.5677% (0.57 1.25 0.51) = 32.568% kept HB VAL 107 - HN THR 94 12.500% * 9.4593% (0.20 1.04 0.02) = 9.459% kept HB3 ASP- 62 - HN THR 94 12.500% * 2.4750% (0.69 0.08 0.02) = 2.475% kept HB3 ASP- 86 - HN THR 94 12.500% * 0.9149% (0.99 0.02 0.02) = 0.915% HG2 GLU- 29 - HN THR 94 12.500% * 0.9149% (0.99 0.02 0.02) = 0.915% HG3 MET 96 - HN THR 94 12.500% * 0.2567% (0.28 0.02 0.48) = 0.257% HG2 GLU- 36 - HN THR 94 12.500% * 0.1249% (0.14 0.02 0.02) = 0.125% Peak 734 (2.06, 8.03, 115.19 ppm): 11 chemical-shift based assignments, quality = 0.975, support = 4.47, residual support = 16.5: O HB2 PRO 93 - HN THR 94 9.091% * 99.5171% (0.98 10.0 4.49 16.56) = 99.517% kept HB2 ARG+ 54 - HN THR 94 9.091% * 0.0776% (0.76 1.0 0.02 0.02) = 0.078% HB VAL 108 - HN THR 94 9.091% * 0.0697% (0.69 1.0 0.02 0.02) = 0.070% HG2 MET 11 - HN THR 94 9.091% * 0.0534% (0.53 1.0 0.02 0.02) = 0.053% HB2 GLU- 14 - HN THR 94 9.091% * 0.0494% (0.49 1.0 0.02 0.02) = 0.049% HB ILE 119 - HN THR 94 9.091% * 0.0455% (0.45 1.0 0.02 0.02) = 0.046% HB2 GLN 30 - HN THR 94 9.091% * 0.0455% (0.45 1.0 0.02 0.02) = 0.046% HG3 PRO 52 - HN THR 94 9.091% * 0.0417% (0.41 1.0 0.02 0.02) = 0.042% HG2 PRO 58 - HN THR 94 9.091% * 0.0417% (0.41 1.0 0.02 0.02) = 0.042% HB3 GLU- 100 - HN THR 94 9.091% * 0.0381% (0.38 1.0 0.02 0.02) = 0.038% HG3 GLN 30 - HN THR 94 9.091% * 0.0201% (0.20 1.0 0.02 0.02) = 0.020% Peak 735 (1.36, 8.03, 115.19 ppm): 16 chemical-shift based assignments, quality = 0.866, support = 2.76, residual support = 15.2: O HB3 PRO 93 - HN THR 94 6.250% * 91.8175% (0.90 10.0 2.93 16.56) = 91.818% kept HB2 LYS+ 112 - HN THR 94 6.250% * 3.8661% (0.76 1.0 0.99 0.51) = 3.866% kept HB3 ASP- 44 - HN THR 94 6.250% * 2.7629% (0.49 1.0 1.11 0.02) = 2.763% kept HB2 LEU 63 - HN THR 94 6.250% * 0.8648% (0.38 1.0 0.45 0.43) = 0.865% QB ALA 84 - HN THR 94 6.250% * 0.0888% (0.87 1.0 0.02 0.02) = 0.089% HG3 LYS+ 106 - HN THR 94 6.250% * 0.0888% (0.87 1.0 0.02 0.41) = 0.089% HG LEU 98 - HN THR 94 6.250% * 0.0782% (0.76 1.0 0.02 0.02) = 0.078% HG3 LYS+ 102 - HN THR 94 6.250% * 0.0703% (0.69 1.0 0.02 0.02) = 0.070% QB ALA 124 - HN THR 94 6.250% * 0.0662% (0.65 1.0 0.02 0.02) = 0.066% HB3 LEU 73 - HN THR 94 6.250% * 0.0662% (0.65 1.0 0.02 0.02) = 0.066% HB VAL 42 - HN THR 94 6.250% * 0.0580% (0.57 1.0 0.02 0.02) = 0.058% HG3 LYS+ 65 - HN THR 94 6.250% * 0.0580% (0.57 1.0 0.02 0.02) = 0.058% HG3 LYS+ 33 - HN THR 94 6.250% * 0.0498% (0.49 1.0 0.02 0.02) = 0.050% HB3 LEU 80 - HN THR 94 6.250% * 0.0285% (0.28 1.0 0.02 0.02) = 0.028% QB ALA 12 - HN THR 94 6.250% * 0.0179% (0.18 1.0 0.02 0.02) = 0.018% HB2 LEU 31 - HN THR 94 6.250% * 0.0179% (0.18 1.0 0.02 0.02) = 0.018% Peak 736 (1.21, 8.03, 115.19 ppm): 7 chemical-shift based assignments, quality = 0.598, support = 1.65, residual support = 7.75: QG2 THR 94 - HN THR 94 14.286% * 31.5690% (0.34 3.25 20.21) = 31.569% kept HG3 LYS+ 111 - HN THR 94 14.286% * 24.1725% (0.84 1.02 1.30) = 24.172% kept HD2 LYS+ 112 - HN THR 94 14.286% * 19.0328% (0.73 0.92 0.51) = 19.033% kept HG12 ILE 89 - HN THR 94 14.286% * 16.3089% (0.76 0.75 5.59) = 16.309% kept HB3 LYS+ 112 - HN THR 94 14.286% * 8.3734% (0.31 0.95 0.51) = 8.373% kept HB3 LEU 71 - HN THR 94 14.286% * 0.4557% (0.80 0.02 0.02) = 0.456% HG LEU 71 - HN THR 94 14.286% * 0.0878% (0.15 0.02 0.02) = 0.088% Peak 737 (0.64, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.893, support = 1.49, residual support = 5.57: QG2 ILE 89 - HN THR 94 50.000% * 99.5882% (0.90 1.50 5.59) = 99.588% kept QG1 VAL 83 - HN THR 94 50.000% * 0.4118% (0.28 0.02 0.26) = 0.412% Peak 738 (2.27, 8.46, 118.59 ppm): 9 chemical-shift based assignments, quality = 0.662, support = 1.51, residual support = 18.6: HB2 ASP- 44 - HN MET 92 11.111% * 33.7295% (0.98 0.55 2.65) = 33.729% kept HG3 MET 92 - HN MET 92 11.111% * 31.5527% (0.14 3.71 56.01) = 31.553% kept QG GLN 90 - HN MET 92 11.111% * 29.2711% (0.87 0.54 0.12) = 29.271% kept QG GLU- 15 - HN MET 92 11.111% * 1.2555% (1.00 0.02 0.02) = 1.255% kept QG GLU- 14 - HN MET 92 11.111% * 1.2116% (0.97 0.02 0.02) = 1.212% kept HB3 PHE 72 - HN MET 92 11.111% * 1.1590% (0.92 0.02 0.02) = 1.159% kept QB MET 11 - HN MET 92 11.111% * 0.9117% (0.73 0.02 0.02) = 0.912% HG12 ILE 119 - HN MET 92 11.111% * 0.6605% (0.53 0.02 0.02) = 0.661% HB2 GLU- 29 - HN MET 92 11.111% * 0.2485% (0.20 0.02 0.02) = 0.248% Peak 739 (1.89, 8.46, 118.59 ppm): 11 chemical-shift based assignments, quality = 0.993, support = 3.68, residual support = 55.8: O HB2 MET 92 - HN MET 92 9.091% * 99.5386% (1.00 10.0 3.70 56.01) = 99.539% kept HB3 PRO 58 - HN MET 92 9.091% * 0.0963% (0.97 1.0 0.02 0.02) = 0.096% HB3 GLN 30 - HN MET 92 9.091% * 0.0944% (0.95 1.0 0.02 0.02) = 0.094% HB3 LYS+ 38 - HN MET 92 9.091% * 0.0799% (0.80 1.0 0.02 0.02) = 0.080% HB ILE 56 - HN MET 92 9.091% * 0.0645% (0.65 1.0 0.02 0.02) = 0.065% HG3 MET 11 - HN MET 92 9.091% * 0.0308% (0.31 1.0 0.02 0.02) = 0.031% QB LYS+ 106 - HN MET 92 9.091% * 0.0249% (0.25 1.0 0.02 0.02) = 0.025% QB LYS+ 81 - HN MET 92 9.091% * 0.0222% (0.22 1.0 0.02 0.02) = 0.022% HB3 GLN 90 - HN MET 92 9.091% * 0.0175% (0.18 1.0 0.02 0.12) = 0.017% HB3 GLU- 14 - HN MET 92 9.091% * 0.0175% (0.18 1.0 0.02 0.02) = 0.017% QB LYS+ 33 - HN MET 92 9.091% * 0.0135% (0.14 1.0 0.02 0.02) = 0.014% Peak 740 (1.71, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.548, support = 3.85, residual support = 53.5: O HB3 MET 92 - HN MET 92 10.000% * 95.3904% (0.57 10.0 3.95 56.01) = 95.390% kept HG3 PRO 93 - HN MET 92 10.000% * 3.7878% (0.20 1.0 2.27 2.09) = 3.788% kept QD LYS+ 99 - HN MET 92 10.000% * 0.1555% (0.92 1.0 0.02 0.02) = 0.156% QD LYS+ 106 - HN MET 92 10.000% * 0.1511% (0.90 1.0 0.02 0.02) = 0.151% QG1 ILE 56 - HN MET 92 10.000% * 0.1288% (0.76 1.0 0.02 0.02) = 0.129% HB2 LEU 73 - HN MET 92 10.000% * 0.1223% (0.73 1.0 0.02 0.02) = 0.122% HB3 LYS+ 99 - HN MET 92 10.000% * 0.1090% (0.65 1.0 0.02 0.02) = 0.109% HD2 LYS+ 111 - HN MET 92 10.000% * 0.0755% (0.45 1.0 0.02 0.02) = 0.076% HB ILE 89 - HN MET 92 10.000% * 0.0420% (0.25 1.0 0.02 0.02) = 0.042% HB2 LEU 123 - HN MET 92 10.000% * 0.0375% (0.22 1.0 0.02 0.02) = 0.038% Peak 741 (1.25, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.947, support = 2.32, residual support = 5.77: QB ALA 91 - HN MET 92 10.000% * 82.0644% (1.00 2.72 6.99) = 82.064% kept HG13 ILE 19 - HN MET 92 10.000% * 14.8063% (0.87 0.56 0.21) = 14.806% kept QG2 THR 39 - HN MET 92 10.000% * 0.6031% (1.00 0.02 0.02) = 0.603% HG3 LYS+ 38 - HN MET 92 10.000% * 0.5243% (0.87 0.02 0.02) = 0.524% HG3 LYS+ 99 - HN MET 92 10.000% * 0.4152% (0.69 0.02 0.02) = 0.415% QG2 ILE 56 - HN MET 92 10.000% * 0.4152% (0.69 0.02 0.02) = 0.415% HG2 LYS+ 74 - HN MET 92 10.000% * 0.3910% (0.65 0.02 0.02) = 0.391% HG LEU 71 - HN MET 92 10.000% * 0.3666% (0.61 0.02 0.02) = 0.367% QB ALA 34 - HN MET 92 10.000% * 0.2942% (0.49 0.02 0.02) = 0.294% QG2 THR 23 - HN MET 92 10.000% * 0.1196% (0.20 0.02 0.02) = 0.120% Peak 742 (3.88, 7.72, 122.85 ppm): 12 chemical-shift based assignments, quality = 0.547, support = 1.93, residual support = 3.42: HA ILE 89 - HN ALA 91 8.333% * 75.1657% (0.61 2.38 4.48) = 75.166% kept HB3 SER 37 - HN ALA 91 8.333% * 13.6189% (0.61 0.43 0.02) = 13.619% kept HA ILE 89 - HN TRP 27 8.333% * 5.4733% (0.07 1.40 0.88) = 5.473% kept HB3 SER 82 - HN ALA 91 8.333% * 2.6965% (0.18 0.30 0.02) = 2.696% kept HB THR 118 - HN ALA 91 8.333% * 0.9847% (0.95 0.02 0.02) = 0.985% HB3 SER 37 - HN TRP 27 8.333% * 0.9116% (0.07 0.23 0.02) = 0.912% HB THR 39 - HN ALA 91 8.333% * 0.4667% (0.45 0.02 0.02) = 0.467% QB SER 13 - HN ALA 91 8.333% * 0.4280% (0.41 0.02 0.02) = 0.428% HB THR 118 - HN TRP 27 8.333% * 0.1217% (0.12 0.02 0.43) = 0.122% HB THR 39 - HN TRP 27 8.333% * 0.0577% (0.06 0.02 0.02) = 0.058% QB SER 13 - HN TRP 27 8.333% * 0.0529% (0.05 0.02 0.02) = 0.053% HB3 SER 82 - HN TRP 27 8.333% * 0.0225% (0.02 0.02 0.02) = 0.023% Peak 743 (2.17, 7.72, 122.85 ppm): 14 chemical-shift based assignments, quality = 0.683, support = 3.99, residual support = 16.6: HB2 GLN 90 - HN ALA 91 7.143% * 80.9814% (0.73 4.74 20.24) = 80.981% kept HB2 LYS+ 38 - HN ALA 91 7.143% * 8.5430% (0.95 0.38 0.02) = 8.543% kept HB2 LYS+ 38 - HN TRP 27 7.143% * 4.7126% (0.12 1.71 4.89) = 4.713% kept QB GLU- 36 - HN ALA 91 7.143% * 2.7284% (0.25 0.47 0.02) = 2.728% kept HB2 GLN 90 - HN TRP 27 7.143% * 2.0591% (0.09 0.98 1.01) = 2.059% kept HG3 GLU- 29 - HN ALA 91 7.143% * 0.4217% (0.90 0.02 0.02) = 0.422% HB3 GLU- 29 - HN ALA 91 7.143% * 0.2474% (0.53 0.02 0.02) = 0.247% HB3 GLU- 79 - HN ALA 91 7.143% * 0.0931% (0.20 0.02 0.02) = 0.093% HB2 GLU- 25 - HN ALA 91 7.143% * 0.0931% (0.20 0.02 0.02) = 0.093% HG3 GLU- 29 - HN TRP 27 7.143% * 0.0521% (0.11 0.02 0.02) = 0.052% HB3 GLU- 29 - HN TRP 27 7.143% * 0.0306% (0.07 0.02 0.02) = 0.031% QB GLU- 36 - HN TRP 27 7.143% * 0.0145% (0.03 0.02 0.02) = 0.014% HB3 GLU- 79 - HN TRP 27 7.143% * 0.0115% (0.02 0.02 0.02) = 0.011% HB2 GLU- 25 - HN TRP 27 7.143% * 0.0115% (0.02 0.02 1.57) = 0.011% Peak 744 (1.86, 7.72, 122.85 ppm): 28 chemical-shift based assignments, quality = 0.882, support = 3.85, residual support = 16.0: HB3 GLN 90 - HN ALA 91 3.571% * 77.1029% (0.99 4.74 20.24) = 77.103% kept HB ILE 103 - HN ALA 91 3.571% * 10.6419% (0.95 0.68 0.21) = 10.642% kept HB2 MET 92 - HN ALA 91 3.571% * 4.8085% (0.15 1.90 6.99) = 4.808% kept HB3 GLN 90 - HN TRP 27 3.571% * 2.0718% (0.12 1.03 1.01) = 2.072% kept HB3 ASP- 105 - HN TRP 27 3.571% * 1.4155% (0.12 0.71 0.73) = 1.416% kept HB3 LYS+ 38 - HN ALA 91 3.571% * 1.3192% (0.41 0.20 0.02) = 1.319% kept QB LYS+ 33 - HN ALA 91 3.571% * 0.3286% (1.00 0.02 0.02) = 0.329% HB3 ASP- 105 - HN ALA 91 3.571% * 0.3221% (0.98 0.02 0.02) = 0.322% HG2 ARG+ 54 - HN ALA 91 3.571% * 0.3171% (0.97 0.02 0.02) = 0.317% QB LYS+ 81 - HN ALA 91 3.571% * 0.3171% (0.97 0.02 0.02) = 0.317% QB LYS+ 106 - HN ALA 91 3.571% * 0.3108% (0.95 0.02 0.02) = 0.311% HG3 PRO 68 - HN ALA 91 3.571% * 0.3033% (0.92 0.02 0.02) = 0.303% HB ILE 56 - HN ALA 91 3.571% * 0.1860% (0.57 0.02 0.02) = 0.186% HB3 GLN 30 - HN ALA 91 3.571% * 0.0819% (0.25 0.02 0.02) = 0.082% HB3 PRO 52 - HN ALA 91 3.571% * 0.0819% (0.25 0.02 0.02) = 0.082% HG LEU 123 - HN ALA 91 3.571% * 0.0819% (0.25 0.02 0.02) = 0.082% QB LYS+ 33 - HN TRP 27 3.571% * 0.0406% (0.12 0.02 0.02) = 0.041% QB LYS+ 81 - HN TRP 27 3.571% * 0.0392% (0.12 0.02 0.02) = 0.039% HG2 ARG+ 54 - HN TRP 27 3.571% * 0.0392% (0.12 0.02 0.02) = 0.039% QB LYS+ 106 - HN TRP 27 3.571% * 0.0384% (0.12 0.02 0.02) = 0.038% HB ILE 103 - HN TRP 27 3.571% * 0.0384% (0.12 0.02 0.02) = 0.038% HG3 PRO 68 - HN TRP 27 3.571% * 0.0375% (0.11 0.02 0.02) = 0.037% HB ILE 56 - HN TRP 27 3.571% * 0.0230% (0.07 0.02 0.02) = 0.023% HB3 LYS+ 38 - HN TRP 27 3.571% * 0.0167% (0.05 0.02 4.89) = 0.017% HB3 GLN 30 - HN TRP 27 3.571% * 0.0101% (0.03 0.02 0.02) = 0.010% HG LEU 123 - HN TRP 27 3.571% * 0.0101% (0.03 0.02 0.02) = 0.010% HB3 PRO 52 - HN TRP 27 3.571% * 0.0101% (0.03 0.02 0.02) = 0.010% HB2 MET 92 - HN TRP 27 3.571% * 0.0063% (0.02 0.02 0.02) = 0.006% Peak 745 (1.26, 7.72, 122.85 ppm): 20 chemical-shift based assignments, quality = 0.916, support = 2.73, residual support = 10.0: O QB ALA 91 - HN ALA 91 5.000% * 95.8804% (0.92 10.0 2.83 10.48) = 95.880% kept QG2 ILE 56 - HN ALA 91 5.000% * 1.9367% (0.92 1.0 0.40 0.02) = 1.937% kept HG3 LYS+ 38 - HN ALA 91 5.000% * 1.2956% (1.00 1.0 0.25 0.02) = 1.296% kept HG2 LYS+ 74 - HN ALA 91 5.000% * 0.2556% (0.38 1.0 0.13 0.02) = 0.256% HG13 ILE 19 - HN ALA 91 5.000% * 0.2499% (0.61 1.0 0.08 0.02) = 0.250% QG2 THR 39 - HN ALA 91 5.000% * 0.0959% (0.92 1.0 0.02 0.02) = 0.096% QB ALA 34 - HN ALA 91 5.000% * 0.0794% (0.76 1.0 0.02 0.02) = 0.079% QG2 THR 23 - HN ALA 91 5.000% * 0.0427% (0.41 1.0 0.02 0.02) = 0.043% HG3 LYS+ 99 - HN ALA 91 5.000% * 0.0427% (0.41 1.0 0.02 0.02) = 0.043% HG LEU 71 - HN ALA 91 5.000% * 0.0354% (0.34 1.0 0.02 0.02) = 0.035% HG3 LYS+ 38 - HN TRP 27 5.000% * 0.0128% (0.12 1.0 0.02 4.89) = 0.013% QB ALA 91 - HN TRP 27 5.000% * 0.0118% (0.11 1.0 0.02 0.02) = 0.012% QG2 ILE 56 - HN TRP 27 5.000% * 0.0118% (0.11 1.0 0.02 0.02) = 0.012% QG2 THR 39 - HN TRP 27 5.000% * 0.0118% (0.11 1.0 0.02 0.02) = 0.012% QB ALA 34 - HN TRP 27 5.000% * 0.0098% (0.09 1.0 0.02 0.02) = 0.010% HG13 ILE 19 - HN TRP 27 5.000% * 0.0078% (0.07 1.0 0.02 0.02) = 0.008% HG3 LYS+ 99 - HN TRP 27 5.000% * 0.0053% (0.05 1.0 0.02 0.02) = 0.005% QG2 THR 23 - HN TRP 27 5.000% * 0.0053% (0.05 1.0 0.02 0.62) = 0.005% HG2 LYS+ 74 - HN TRP 27 5.000% * 0.0048% (0.05 1.0 0.02 0.14) = 0.005% HG LEU 71 - HN TRP 27 5.000% * 0.0044% (0.04 1.0 0.02 0.02) = 0.004% Peak 748 (4.63, 7.76, 120.90 ppm): 3 chemical-shift based assignments, quality = 0.272, support = 4.72, residual support = 116.0: O HA LYS+ 102 - HN LYS+ 102 33.333% * 87.9926% (0.18 10.0 5.30 131.86) = 87.993% kept HA ALA 20 - HN LYS+ 102 33.333% * 11.8009% (1.00 1.0 0.47 0.02) = 11.801% kept HA LEU 71 - HN LYS+ 102 33.333% * 0.2066% (0.41 1.0 0.02 0.02) = 0.207% Peak 749 (4.15, 7.76, 120.90 ppm): 9 chemical-shift based assignments, quality = 0.585, support = 2.93, residual support = 10.4: O HA1 GLY 101 - HN LYS+ 102 11.111% * 92.4190% (0.61 10.0 3.05 11.14) = 92.419% kept HA ILE 19 - HN LYS+ 102 11.111% * 4.7997% (0.31 1.0 2.04 2.06) = 4.800% kept HA ALA 34 - HN LYS+ 102 11.111% * 2.3237% (0.41 1.0 0.74 0.02) = 2.324% kept HA THR 26 - HN LYS+ 102 11.111% * 0.1510% (0.99 1.0 0.02 0.02) = 0.151% HA GLU- 114 - HN LYS+ 102 11.111% * 0.1164% (0.76 1.0 0.02 0.02) = 0.116% HA CYS 53 - HN LYS+ 102 11.111% * 0.0863% (0.57 1.0 0.02 0.02) = 0.086% HA LEU 115 - HN LYS+ 102 11.111% * 0.0424% (0.28 1.0 0.02 0.02) = 0.042% HA ASN 28 - HN LYS+ 102 11.111% * 0.0380% (0.25 1.0 0.02 0.02) = 0.038% HA GLU- 25 - HN LYS+ 102 11.111% * 0.0235% (0.15 1.0 0.02 0.02) = 0.024% Peak 750 (3.54, 7.76, 120.90 ppm): 3 chemical-shift based assignments, quality = 0.282, support = 2.98, residual support = 10.8: O HA2 GLY 101 - HN LYS+ 102 33.333% * 97.3409% (0.28 10.0 3.05 11.14) = 97.341% kept HD2 PRO 93 - HN LYS+ 102 33.333% * 2.5021% (0.45 1.0 0.32 0.02) = 2.502% kept HB2 TRP 27 - HN LYS+ 102 33.333% * 0.1570% (0.45 1.0 0.02 0.02) = 0.157% Peak 751 (2.01, 7.76, 120.90 ppm): 9 chemical-shift based assignments, quality = 0.789, support = 1.02, residual support = 1.59: HB ILE 19 - HN LYS+ 102 11.111% * 77.0960% (0.76 1.30 2.06) = 77.096% kept HB2 GLN 17 - HN LYS+ 102 11.111% * 8.2513% (0.95 0.11 0.02) = 8.251% kept QB GLU- 15 - HN LYS+ 102 11.111% * 8.0045% (0.95 0.11 0.02) = 8.005% kept HB3 GLU- 25 - HN LYS+ 102 11.111% * 1.5552% (1.00 0.02 0.02) = 1.555% kept HB2 LYS+ 111 - HN LYS+ 102 11.111% * 1.3947% (0.90 0.02 0.02) = 1.395% kept QB GLU- 114 - HN LYS+ 102 11.111% * 1.2990% (0.84 0.02 0.02) = 1.299% kept HG2 PRO 68 - HN LYS+ 102 11.111% * 1.0683% (0.69 0.02 0.02) = 1.068% kept HB3 PRO 68 - HN LYS+ 102 11.111% * 0.9433% (0.61 0.02 0.02) = 0.943% HG3 GLN 30 - HN LYS+ 102 11.111% * 0.3878% (0.25 0.02 0.02) = 0.388% Peak 752 (1.81, 7.76, 120.90 ppm): 10 chemical-shift based assignments, quality = 0.936, support = 4.54, residual support = 123.3: O QB LYS+ 102 - HN LYS+ 102 10.000% * 92.1418% (0.98 10.0 4.65 131.86) = 92.142% kept HG12 ILE 103 - HN LYS+ 102 10.000% * 7.3855% (0.45 1.0 3.50 24.34) = 7.386% kept HG2 PRO 93 - HN LYS+ 102 10.000% * 0.0921% (0.98 1.0 0.02 0.02) = 0.092% QB LYS+ 65 - HN LYS+ 102 10.000% * 0.0868% (0.92 1.0 0.02 0.02) = 0.087% HB2 LEU 71 - HN LYS+ 102 10.000% * 0.0843% (0.90 1.0 0.02 0.02) = 0.084% QB LYS+ 66 - HN LYS+ 102 10.000% * 0.0753% (0.80 1.0 0.02 0.02) = 0.075% HB VAL 41 - HN LYS+ 102 10.000% * 0.0570% (0.61 1.0 0.02 0.02) = 0.057% HB3 GLN 17 - HN LYS+ 102 10.000% * 0.0353% (0.38 1.0 0.02 0.02) = 0.035% HG LEU 123 - HN LYS+ 102 10.000% * 0.0209% (0.22 1.0 0.02 0.02) = 0.021% HB3 PRO 52 - HN LYS+ 102 10.000% * 0.0209% (0.22 1.0 0.02 0.02) = 0.021% Peak 753 (1.42, 7.76, 120.90 ppm): 12 chemical-shift based assignments, quality = 0.718, support = 2.5, residual support = 44.4: HG12 ILE 19 - HN LYS+ 102 8.333% * 49.7854% (1.00 1.91 2.06) = 49.785% kept HG2 LYS+ 102 - HN LYS+ 102 8.333% * 32.9004% (0.28 4.53 131.86) = 32.900% kept HG LEU 80 - HN LYS+ 102 8.333% * 11.5912% (0.99 0.45 0.02) = 11.591% kept HD3 LYS+ 121 - HN LYS+ 102 8.333% * 1.4756% (0.57 0.10 0.02) = 1.476% kept HB3 LYS+ 74 - HN LYS+ 102 8.333% * 1.2126% (0.53 0.09 0.02) = 1.213% kept QB LEU 98 - HN LYS+ 102 8.333% * 0.7740% (0.28 0.11 0.02) = 0.774% QB ALA 110 - HN LYS+ 102 8.333% * 0.5214% (1.00 0.02 0.02) = 0.521% QB ALA 61 - HN LYS+ 102 8.333% * 0.4687% (0.90 0.02 0.02) = 0.469% HB3 LEU 67 - HN LYS+ 102 8.333% * 0.3994% (0.76 0.02 0.02) = 0.399% HB2 LEU 80 - HN LYS+ 102 8.333% * 0.3795% (0.73 0.02 0.02) = 0.379% QG LYS+ 66 - HN LYS+ 102 8.333% * 0.2959% (0.57 0.02 0.02) = 0.296% HG LEU 73 - HN LYS+ 102 8.333% * 0.1961% (0.38 0.02 0.02) = 0.196% Peak 754 (0.74, 7.76, 120.90 ppm): 7 chemical-shift based assignments, quality = 0.908, support = 1.19, residual support = 1.32: QD1 ILE 19 - HN LYS+ 102 14.286% * 61.9120% (1.00 1.62 2.06) = 61.912% kept QD2 LEU 104 - HN LYS+ 102 14.286% * 18.7075% (0.95 0.52 0.15) = 18.708% kept QG2 VAL 18 - HN LYS+ 102 14.286% * 13.8059% (0.76 0.47 0.11) = 13.806% kept QD1 LEU 98 - HN LYS+ 102 14.286% * 4.2433% (0.18 0.63 0.02) = 4.243% kept QG2 THR 46 - HN LYS+ 102 14.286% * 0.6657% (0.87 0.02 0.02) = 0.666% QG1 VAL 43 - HN LYS+ 102 14.286% * 0.4038% (0.53 0.02 0.02) = 0.404% QG1 VAL 41 - HN LYS+ 102 14.286% * 0.2618% (0.34 0.02 0.02) = 0.262% Peak 755 (3.88, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.621, support = 5.53, residual support = 29.8: O HA ILE 89 - HN GLN 90 16.667% * 93.4159% (0.61 10.0 5.89 31.87) = 93.416% kept HB THR 118 - HN GLN 90 16.667% * 4.5010% (0.95 1.0 0.62 0.02) = 4.501% kept HB3 SER 37 - HN GLN 90 16.667% * 1.9238% (0.61 1.0 0.41 0.02) = 1.924% kept HB THR 39 - HN GLN 90 16.667% * 0.0691% (0.45 1.0 0.02 0.02) = 0.069% QB SER 13 - HN GLN 90 16.667% * 0.0633% (0.41 1.0 0.02 0.02) = 0.063% HB3 SER 82 - HN GLN 90 16.667% * 0.0270% (0.18 1.0 0.02 0.02) = 0.027% Peak 756 (2.26, 8.62, 127.39 ppm): 10 chemical-shift based assignments, quality = 0.869, support = 4.93, residual support = 71.6: QG GLN 90 - HN GLN 90 10.000% * 90.8479% (0.90 5.39 78.85) = 90.848% kept HG3 MET 92 - HN GLN 90 10.000% * 5.5287% (0.61 0.49 0.12) = 5.529% kept HG12 ILE 119 - HN GLN 90 10.000% * 2.0815% (0.99 0.11 0.02) = 2.082% kept HB3 PHE 72 - HN GLN 90 10.000% * 0.3137% (0.84 0.02 0.02) = 0.314% QG GLU- 14 - HN GLN 90 10.000% * 0.2870% (0.76 0.02 0.02) = 0.287% HB2 GLU- 29 - HN GLN 90 10.000% * 0.2727% (0.73 0.02 0.02) = 0.273% HB2 ASP- 44 - HN GLN 90 10.000% * 0.2727% (0.73 0.02 0.02) = 0.273% QG GLU- 15 - HN GLN 90 10.000% * 0.2278% (0.61 0.02 0.02) = 0.228% HB2 ASP- 105 - HN GLN 90 10.000% * 0.0936% (0.25 0.02 0.02) = 0.094% QB MET 11 - HN GLN 90 10.000% * 0.0743% (0.20 0.02 0.02) = 0.074% Peak 758 (1.87, 8.62, 127.39 ppm): 13 chemical-shift based assignments, quality = 0.904, support = 5.23, residual support = 74.3: O HB3 GLN 90 - HN GLN 90 7.692% * 94.2133% (0.92 10.0 5.48 78.85) = 94.213% kept HB ILE 103 - HN GLN 90 7.692% * 5.0041% (0.69 1.0 1.43 0.88) = 5.004% kept QB LYS+ 106 - HN GLN 90 7.692% * 0.1000% (0.98 1.0 0.02 0.02) = 0.100% QB LYS+ 81 - HN GLN 90 7.692% * 0.0985% (0.97 1.0 0.02 0.02) = 0.098% HB ILE 56 - HN GLN 90 7.692% * 0.0885% (0.87 1.0 0.02 0.79) = 0.089% QB LYS+ 33 - HN GLN 90 7.692% * 0.0885% (0.87 1.0 0.02 0.02) = 0.089% HB3 ASP- 105 - HN GLN 90 7.692% * 0.0780% (0.76 1.0 0.02 0.02) = 0.078% HB3 LYS+ 38 - HN GLN 90 7.692% * 0.0741% (0.73 1.0 0.02 0.02) = 0.074% HG2 ARG+ 54 - HN GLN 90 7.692% * 0.0741% (0.73 1.0 0.02 0.02) = 0.074% HG3 PRO 68 - HN GLN 90 7.692% * 0.0660% (0.65 1.0 0.02 0.02) = 0.066% HB3 GLN 30 - HN GLN 90 7.692% * 0.0537% (0.53 1.0 0.02 0.02) = 0.054% HB2 MET 92 - HN GLN 90 7.692% * 0.0383% (0.38 1.0 0.02 0.12) = 0.038% HB3 PRO 58 - HN GLN 90 7.692% * 0.0227% (0.22 1.0 0.02 0.02) = 0.023% Peak 759 (0.64, 8.62, 127.39 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 6.8, residual support = 31.9: QG2 ILE 89 - HN GLN 90 100.000% *100.0000% (0.65 6.80 31.87) = 100.000% kept Peak 760 (0.11, 8.62, 127.39 ppm): 4 chemical-shift based assignments, quality = 0.449, support = 4.86, residual support = 26.9: QD1 ILE 89 - HN GLN 90 25.000% * 84.1681% (0.49 5.41 31.87) = 84.168% kept QG2 VAL 83 - HN GLN 90 25.000% * 15.5739% (0.25 1.95 0.63) = 15.574% kept QG2 VAL 75 - HN GLN 90 25.000% * 0.1594% (0.25 0.02 0.02) = 0.159% QG2 VAL 42 - HN GLN 90 25.000% * 0.0986% (0.15 0.02 0.02) = 0.099% Peak 761 (3.98, 7.91, 118.70 ppm): 13 chemical-shift based assignments, quality = 0.985, support = 3.43, residual support = 5.03: O HA ALA 88 - HN ILE 89 7.692% * 99.4024% (0.99 10.0 3.45 5.06) = 99.402% kept HA GLN 32 - HN ILE 89 7.692% * 0.0983% (0.98 1.0 0.02 0.02) = 0.098% HA SER 48 - HN ILE 89 7.692% * 0.0968% (0.97 1.0 0.02 0.02) = 0.097% HD2 PRO 52 - HN ILE 89 7.692% * 0.0870% (0.87 1.0 0.02 0.02) = 0.087% HB2 SER 82 - HN ILE 89 7.692% * 0.0649% (0.65 1.0 0.02 0.02) = 0.065% HA VAL 18 - HN ILE 89 7.692% * 0.0568% (0.57 1.0 0.02 0.02) = 0.057% HA GLU- 29 - HN ILE 89 7.692% * 0.0528% (0.53 1.0 0.02 0.02) = 0.053% HA LYS+ 33 - HN ILE 89 7.692% * 0.0376% (0.38 1.0 0.02 0.02) = 0.038% HA LYS+ 65 - HN ILE 89 7.692% * 0.0279% (0.28 1.0 0.02 0.02) = 0.028% HA2 GLY 16 - HN ILE 89 7.692% * 0.0223% (0.22 1.0 0.02 0.02) = 0.022% QB SER 85 - HN ILE 89 7.692% * 0.0223% (0.22 1.0 0.02 0.02) = 0.022% HA GLN 116 - HN ILE 89 7.692% * 0.0155% (0.15 1.0 0.02 0.13) = 0.015% HA VAL 70 - HN ILE 89 7.692% * 0.0155% (0.15 1.0 0.02 0.02) = 0.015% Peak 762 (3.89, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.392, support = 5.12, residual support = 156.4: O HA ILE 89 - HN ILE 89 16.667% * 83.2012% (0.34 10.0 5.87 187.93) = 83.201% kept HB THR 118 - HN ILE 89 16.667% * 14.2279% (0.73 1.0 1.61 0.40) = 14.228% kept HB3 SER 37 - HN ILE 89 16.667% * 1.5252% (0.34 1.0 0.37 0.02) = 1.525% kept HA PHE 60 - HN ILE 89 16.667% * 0.9431% (0.22 1.0 0.35 0.02) = 0.943% HB THR 39 - HN ILE 89 16.667% * 0.0543% (0.22 1.0 0.02 0.02) = 0.054% QB SER 13 - HN ILE 89 16.667% * 0.0483% (0.20 1.0 0.02 0.02) = 0.048% Peak 763 (1.75, 7.91, 118.70 ppm): 4 chemical-shift based assignments, quality = 0.447, support = 5.44, residual support = 187.4: O HB ILE 89 - HN ILE 89 25.000% * 99.6919% (0.45 10.0 5.46 187.93) = 99.692% kept HB VAL 43 - HN ILE 89 25.000% * 0.1170% (0.53 1.0 0.02 0.02) = 0.117% QD LYS+ 81 - HN ILE 89 25.000% * 0.0997% (0.45 1.0 0.02 0.02) = 0.100% HB2 LYS+ 99 - HN ILE 89 25.000% * 0.0914% (0.41 1.0 0.02 0.02) = 0.091% Peak 764 (1.23, 7.91, 118.70 ppm): 9 chemical-shift based assignments, quality = 0.735, support = 5.05, residual support = 167.4: HG12 ILE 89 - HN ILE 89 11.111% * 89.0480% (0.76 5.63 187.93) = 89.048% kept HG3 LYS+ 111 - HN ILE 89 11.111% * 4.7168% (0.69 0.33 0.52) = 4.717% kept HG3 LYS+ 38 - HN ILE 89 11.111% * 2.1931% (0.14 0.78 0.02) = 2.193% kept HG2 LYS+ 74 - HN ILE 89 11.111% * 1.7211% (0.87 0.10 0.02) = 1.721% kept QG2 THR 39 - HN ILE 89 11.111% * 1.2089% (0.31 0.19 0.02) = 1.209% kept HG LEU 71 - HN ILE 89 11.111% * 0.3710% (0.90 0.02 0.02) = 0.371% HG3 LYS+ 99 - HN ILE 89 11.111% * 0.3456% (0.84 0.02 0.02) = 0.346% HG13 ILE 19 - HN ILE 89 11.111% * 0.2676% (0.65 0.02 0.02) = 0.268% QB ALA 91 - HN ILE 89 11.111% * 0.1277% (0.31 0.02 4.48) = 0.128% Peak 765 (0.63, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.92, residual support = 180.2: QG2 ILE 89 - HN ILE 89 33.333% * 95.8088% (1.00 6.15 187.93) = 95.809% kept QG1 VAL 83 - HN ILE 89 33.333% * 4.1431% (0.53 0.51 2.59) = 4.143% kept QD1 LEU 104 - HN ILE 89 33.333% * 0.0481% (0.15 0.02 0.02) = 0.048% Peak 766 (-0.07, 7.91, 118.70 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 5.42, residual support = 187.9: HG13 ILE 89 - HN ILE 89 100.000% *100.0000% (0.90 5.42 187.93) = 100.000% kept Peak 768 (3.99, 7.82, 121.71 ppm): 10 chemical-shift based assignments, quality = 0.822, support = 1.61, residual support = 9.98: O HA ALA 88 - HN ALA 88 10.000% * 98.3856% (0.84 10.0 1.63 10.14) = 98.386% kept HA GLN 32 - HN ALA 88 10.000% * 0.8281% (0.80 1.0 0.14 0.02) = 0.828% HA SER 48 - HN ALA 88 10.000% * 0.1415% (0.98 1.0 0.02 0.02) = 0.141% HB2 SER 82 - HN ALA 88 10.000% * 0.1294% (0.90 1.0 0.02 0.02) = 0.129% HA VAL 18 - HN ALA 88 10.000% * 0.1205% (0.84 1.0 0.02 0.02) = 0.121% HA GLU- 29 - HN ALA 88 10.000% * 0.1156% (0.80 1.0 0.02 0.02) = 0.116% HA LYS+ 33 - HN ALA 88 10.000% * 0.0934% (0.65 1.0 0.02 0.02) = 0.093% HD2 PRO 52 - HN ALA 88 10.000% * 0.0875% (0.61 1.0 0.02 0.02) = 0.088% HA GLN 116 - HN ALA 88 10.000% * 0.0492% (0.34 1.0 0.02 0.02) = 0.049% HA VAL 70 - HN ALA 88 10.000% * 0.0492% (0.34 1.0 0.02 0.02) = 0.049% Peak 769 (1.33, 7.82, 121.71 ppm): 12 chemical-shift based assignments, quality = 0.725, support = 1.8, residual support = 9.41: O QB ALA 88 - HN ALA 88 8.333% * 92.7033% (0.73 10.0 1.89 10.14) = 92.703% kept HB2 LEU 31 - HN ALA 88 8.333% * 5.0119% (0.84 1.0 0.89 0.14) = 5.012% kept HG2 LYS+ 111 - HN ALA 88 8.333% * 1.1032% (0.90 1.0 0.18 0.02) = 1.103% kept HG2 LYS+ 99 - HN ALA 88 8.333% * 0.5223% (1.00 1.0 0.08 0.02) = 0.522% HG LEU 98 - HN ALA 88 8.333% * 0.1886% (0.22 1.0 0.13 0.02) = 0.189% HG2 LYS+ 38 - HN ALA 88 8.333% * 0.1324% (0.98 1.0 0.02 0.02) = 0.132% HB3 LEU 80 - HN ALA 88 8.333% * 0.0928% (0.69 1.0 0.02 0.02) = 0.093% HB2 LEU 63 - HN ALA 88 8.333% * 0.0765% (0.57 1.0 0.02 0.02) = 0.076% HB3 ASP- 44 - HN ALA 88 8.333% * 0.0606% (0.45 1.0 0.02 0.02) = 0.061% QG2 THR 77 - HN ALA 88 8.333% * 0.0461% (0.34 1.0 0.02 0.02) = 0.046% QB ALA 124 - HN ALA 88 8.333% * 0.0417% (0.31 1.0 0.02 0.02) = 0.042% QB ALA 84 - HN ALA 88 8.333% * 0.0208% (0.15 1.0 0.02 0.02) = 0.021% Peak 770 (3.42, 7.69, 117.92 ppm): 4 chemical-shift based assignments, quality = 0.725, support = 4.02, residual support = 64.6: O HB2 TRP 87 - HN TRP 87 25.000% * 99.8429% (0.73 10.0 4.03 64.71) = 99.843% kept HB2 PHE 60 - HN TRP 87 25.000% * 0.0889% (0.65 1.0 0.02 0.35) = 0.089% HB THR 46 - HN TRP 87 25.000% * 0.0469% (0.34 1.0 0.02 0.02) = 0.047% HB2 HIS 122 - HN TRP 87 25.000% * 0.0212% (0.15 1.0 0.02 0.02) = 0.021% Peak 771 (2.93, 7.69, 117.92 ppm): 7 chemical-shift based assignments, quality = 0.825, support = 3.14, residual support = 13.0: HB2 ASP- 86 - HN TRP 87 14.286% * 75.0952% (0.80 3.92 17.15) = 75.095% kept HB2 ASN 28 - HN TRP 87 14.286% * 21.2614% (1.00 0.89 0.30) = 21.261% kept HB2 ASN 35 - HN TRP 87 14.286% * 2.3864% (0.45 0.22 0.27) = 2.386% kept QE LYS+ 33 - HN TRP 87 14.286% * 0.4693% (0.98 0.02 0.02) = 0.469% QE LYS+ 65 - HN TRP 87 14.286% * 0.4620% (0.97 0.02 0.02) = 0.462% HB2 ASP- 78 - HN TRP 87 14.286% * 0.2519% (0.53 0.02 0.02) = 0.252% HB2 ASP- 76 - HN TRP 87 14.286% * 0.0739% (0.15 0.02 0.02) = 0.074% Peak 772 (2.50, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.996, support = 3.89, residual support = 64.6: O HB3 TRP 87 - HN TRP 87 33.333% * 99.8532% (1.00 10.0 3.90 64.71) = 99.853% kept HG3 GLN 116 - HN TRP 87 33.333% * 0.0981% (0.98 1.0 0.02 0.02) = 0.098% HG2 GLU- 25 - HN TRP 87 33.333% * 0.0487% (0.49 1.0 0.02 0.02) = 0.049% Peak 773 (1.30, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.522, support = 2.06, residual support = 3.96: QB ALA 88 - HN TRP 87 16.667% * 96.5277% (0.53 2.14 4.10) = 96.528% kept QG2 THR 77 - HN TRP 87 16.667% * 1.5397% (0.90 0.02 0.02) = 1.540% kept QG2 THR 23 - HN TRP 87 16.667% * 0.9033% (0.53 0.02 0.02) = 0.903% QB ALA 34 - HN TRP 87 16.667% * 0.3822% (0.22 0.02 0.02) = 0.382% HG2 LYS+ 38 - HN TRP 87 16.667% * 0.3822% (0.22 0.02 0.72) = 0.382% HG2 LYS+ 99 - HN TRP 87 16.667% * 0.2649% (0.15 0.02 0.02) = 0.265% Peak 774 (0.08, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.83, support = 1.72, residual support = 12.4: QD1 ILE 89 - HN TRP 87 33.333% * 61.4678% (0.76 2.36 16.14) = 61.468% kept QG2 VAL 83 - HN TRP 87 33.333% * 26.8977% (0.97 0.82 8.17) = 26.898% kept QD2 LEU 31 - HN TRP 87 33.333% * 11.6345% (0.87 0.39 2.01) = 11.635% kept Peak 775 (0.10, 10.56, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.642, support = 1.31, residual support = 13.7: QD1 ILE 89 - HE1 TRP 87 50.000% * 69.5419% (0.73 1.44 16.14) = 69.542% kept QG2 VAL 83 - HE1 TRP 87 50.000% * 30.4581% (0.45 1.02 8.17) = 30.458% kept Peak 776 (3.97, 8.31, 124.24 ppm): 11 chemical-shift based assignments, quality = 0.758, support = 2.27, residual support = 6.5: QB SER 85 - HN ASP- 86 9.091% * 65.7004% (0.76 3.19 9.82) = 65.700% kept HD2 PRO 52 - HN ASP- 86 9.091% * 13.1427% (0.90 0.54 0.38) = 13.143% kept HA ALA 88 - HN ASP- 86 9.091% * 10.5223% (0.69 0.57 0.02) = 10.522% kept HA GLN 32 - HN ASP- 86 9.091% * 9.0239% (0.73 0.46 0.02) = 9.024% kept HA LYS+ 65 - HN ASP- 86 9.091% * 0.4499% (0.84 0.02 0.02) = 0.450% HA2 GLY 16 - HN ASP- 86 9.091% * 0.4117% (0.76 0.02 0.02) = 0.412% HA SER 48 - HN ASP- 86 9.091% * 0.2415% (0.45 0.02 0.02) = 0.242% HA ALA 120 - HN ASP- 86 9.091% * 0.2215% (0.41 0.02 0.02) = 0.221% QB SER 48 - HN ASP- 86 9.091% * 0.1199% (0.22 0.02 0.02) = 0.120% HB2 SER 82 - HN ASP- 86 9.091% * 0.0831% (0.15 0.02 0.02) = 0.083% HB THR 94 - HN ASP- 86 9.091% * 0.0831% (0.15 0.02 0.02) = 0.083% Peak 777 (3.82, 8.31, 124.24 ppm): 6 chemical-shift based assignments, quality = 0.676, support = 1.34, residual support = 2.15: HA VAL 83 - HN ASP- 86 16.667% * 34.7151% (0.61 1.99 5.50) = 34.715% kept HB2 CYS 53 - HN ASP- 86 16.667% * 24.5995% (0.97 0.89 0.27) = 24.599% kept HA GLN 30 - HN ASP- 86 16.667% * 18.7990% (0.61 1.08 0.54) = 18.799% kept HD3 PRO 52 - HN ASP- 86 16.667% * 18.2453% (0.53 1.21 0.38) = 18.245% kept HA GLU- 100 - HN ASP- 86 16.667% * 3.2467% (0.57 0.20 0.02) = 3.247% kept HD2 PRO 58 - HN ASP- 86 16.667% * 0.3946% (0.69 0.02 0.02) = 0.395% Peak 778 (2.93, 8.31, 124.24 ppm): 6 chemical-shift based assignments, quality = 0.972, support = 4.94, residual support = 37.2: O HB2 ASP- 86 - HN ASP- 86 16.667% * 97.4600% (0.98 10.0 5.06 38.17) = 97.460% kept HB2 ASN 35 - HN ASP- 86 16.667% * 1.0488% (0.73 1.0 0.29 0.02) = 1.049% kept HB2 ASN 28 - HN ASP- 86 16.667% * 1.0088% (0.90 1.0 0.23 0.02) = 1.009% kept QE LYS+ 33 - HN ASP- 86 16.667% * 0.3573% (0.80 1.0 0.09 0.02) = 0.357% QE LYS+ 65 - HN ASP- 86 16.667% * 0.0975% (0.98 1.0 0.02 0.02) = 0.097% HB2 ASP- 78 - HN ASP- 86 16.667% * 0.0276% (0.28 1.0 0.02 0.02) = 0.028% Peak 779 (2.46, 8.31, 124.24 ppm): 5 chemical-shift based assignments, quality = 0.43, support = 3.49, residual support = 35.7: O HB3 ASP- 86 - HN ASP- 86 20.000% * 93.3537% (0.41 10.0 3.70 38.17) = 93.354% kept HB3 ASP- 62 - HN ASP- 86 20.000% * 5.5302% (0.84 1.0 0.58 0.61) = 5.530% kept HG2 GLU- 29 - HN ASP- 86 20.000% * 0.6940% (0.28 1.0 0.22 0.24) = 0.694% HG3 MET 96 - HN ASP- 86 20.000% * 0.2251% (0.99 1.0 0.02 0.02) = 0.225% HG2 GLU- 36 - HN ASP- 86 20.000% * 0.1970% (0.87 1.0 0.02 0.02) = 0.197% Peak 780 (3.97, 8.05, 111.48 ppm): 11 chemical-shift based assignments, quality = 0.762, support = 2.95, residual support = 15.7: O QB SER 85 - HN SER 85 9.091% * 95.4834% (0.76 10.0 3.07 16.46) = 95.483% kept HA GLN 32 - HN SER 85 9.091% * 2.3650% (0.73 1.0 0.52 0.02) = 2.365% kept HD2 PRO 52 - HN SER 85 9.091% * 1.6922% (0.90 1.0 0.30 0.02) = 1.692% kept HA LYS+ 65 - HN SER 85 9.091% * 0.1044% (0.84 1.0 0.02 0.02) = 0.104% HA2 GLY 16 - HN SER 85 9.091% * 0.0955% (0.76 1.0 0.02 0.02) = 0.095% HA ALA 88 - HN SER 85 9.091% * 0.0858% (0.69 1.0 0.02 0.02) = 0.086% HA SER 48 - HN SER 85 9.091% * 0.0560% (0.45 1.0 0.02 0.02) = 0.056% HA ALA 120 - HN SER 85 9.091% * 0.0514% (0.41 1.0 0.02 0.02) = 0.051% QB SER 48 - HN SER 85 9.091% * 0.0278% (0.22 1.0 0.02 0.02) = 0.028% HB2 SER 82 - HN SER 85 9.091% * 0.0193% (0.15 1.0 0.02 0.22) = 0.019% HB THR 94 - HN SER 85 9.091% * 0.0193% (0.15 1.0 0.02 0.02) = 0.019% Peak 781 (3.70, 8.05, 111.48 ppm): 7 chemical-shift based assignments, quality = 0.484, support = 3.19, residual support = 16.8: O HA ALA 84 - HN SER 85 14.286% * 99.3529% (0.49 10.0 3.22 16.90) = 99.353% kept HA ILE 119 - HN SER 85 14.286% * 0.1560% (0.76 1.0 0.02 0.02) = 0.156% HB2 TRP 49 - HN SER 85 14.286% * 0.1402% (0.69 1.0 0.02 0.02) = 0.140% HA THR 118 - HN SER 85 14.286% * 0.1238% (0.61 1.0 0.02 0.02) = 0.124% HA VAL 75 - HN SER 85 14.286% * 0.1074% (0.53 1.0 0.02 0.02) = 0.107% HA2 GLY 109 - HN SER 85 14.286% * 0.0630% (0.31 1.0 0.02 0.02) = 0.063% HD3 PRO 58 - HN SER 85 14.286% * 0.0568% (0.28 1.0 0.02 0.02) = 0.057% Peak 782 (1.36, 8.05, 111.48 ppm): 16 chemical-shift based assignments, quality = 0.919, support = 3.6, residual support = 15.2: QB ALA 84 - HN SER 85 6.250% * 89.7628% (1.00 3.96 16.90) = 89.763% kept HB2 LEU 31 - HN SER 85 6.250% * 6.3029% (0.38 0.74 0.49) = 6.303% kept HG3 LYS+ 33 - HN SER 85 6.250% * 0.4802% (0.25 0.08 0.02) = 0.480% HB3 PRO 93 - HN SER 85 6.250% * 0.4542% (1.00 0.02 0.02) = 0.454% HG LEU 98 - HN SER 85 6.250% * 0.4383% (0.97 0.02 0.02) = 0.438% QB ALA 124 - HN SER 85 6.250% * 0.4073% (0.90 0.02 0.02) = 0.407% HB3 ASP- 44 - HN SER 85 6.250% * 0.3471% (0.76 0.02 0.02) = 0.347% HB2 LEU 63 - HN SER 85 6.250% * 0.2938% (0.65 0.02 0.02) = 0.294% HG3 LYS+ 106 - HN SER 85 6.250% * 0.2755% (0.61 0.02 0.02) = 0.275% HB3 LEU 80 - HN SER 85 6.250% * 0.2390% (0.53 0.02 0.02) = 0.239% HB2 LYS+ 112 - HN SER 85 6.250% * 0.2211% (0.49 0.02 0.02) = 0.221% HG3 LYS+ 102 - HN SER 85 6.250% * 0.1867% (0.41 0.02 0.02) = 0.187% HB3 LEU 73 - HN SER 85 6.250% * 0.1705% (0.38 0.02 0.02) = 0.170% HB VAL 42 - HN SER 85 6.250% * 0.1402% (0.31 0.02 0.02) = 0.140% HG3 LYS+ 65 - HN SER 85 6.250% * 0.1402% (0.31 0.02 0.02) = 0.140% HG2 LYS+ 111 - HN SER 85 6.250% * 0.1402% (0.31 0.02 0.02) = 0.140% Peak 783 (3.70, 7.58, 119.96 ppm): 7 chemical-shift based assignments, quality = 0.484, support = 3.48, residual support = 14.0: O HA ALA 84 - HN ALA 84 14.286% * 99.3529% (0.49 10.0 3.50 14.12) = 99.353% kept HA ILE 119 - HN ALA 84 14.286% * 0.1560% (0.76 1.0 0.02 0.02) = 0.156% HB2 TRP 49 - HN ALA 84 14.286% * 0.1402% (0.69 1.0 0.02 0.02) = 0.140% HA THR 118 - HN ALA 84 14.286% * 0.1238% (0.61 1.0 0.02 0.02) = 0.124% HA VAL 75 - HN ALA 84 14.286% * 0.1074% (0.53 1.0 0.02 0.02) = 0.107% HA2 GLY 109 - HN ALA 84 14.286% * 0.0630% (0.31 1.0 0.02 0.02) = 0.063% HD3 PRO 58 - HN ALA 84 14.286% * 0.0568% (0.28 1.0 0.02 0.02) = 0.057% Peak 784 (1.66, 7.58, 119.96 ppm): 12 chemical-shift based assignments, quality = 0.967, support = 4.46, residual support = 26.1: HB VAL 83 - HN ALA 84 8.333% * 86.4190% (0.99 5.12 30.23) = 86.419% kept HB2 LYS+ 121 - HN ALA 84 8.333% * 5.4335% (0.95 0.34 0.28) = 5.433% kept QD LYS+ 38 - HN ALA 84 8.333% * 4.9212% (0.99 0.29 0.02) = 4.921% kept HB2 LEU 123 - HN ALA 84 8.333% * 2.0735% (0.49 0.25 0.02) = 2.073% kept QD LYS+ 65 - HN ALA 84 8.333% * 0.3289% (0.97 0.02 0.02) = 0.329% QD LYS+ 102 - HN ALA 84 8.333% * 0.2475% (0.73 0.02 0.02) = 0.247% HG3 PRO 93 - HN ALA 84 8.333% * 0.1793% (0.53 0.02 0.02) = 0.179% HD2 LYS+ 74 - HN ALA 84 8.333% * 0.1401% (0.41 0.02 0.02) = 0.140% HD2 LYS+ 111 - HN ALA 84 8.333% * 0.0850% (0.25 0.02 0.02) = 0.085% QB ALA 57 - HN ALA 84 8.333% * 0.0597% (0.18 0.02 0.02) = 0.060% HB3 MET 92 - HN ALA 84 8.333% * 0.0597% (0.18 0.02 0.02) = 0.060% HD3 LYS+ 111 - HN ALA 84 8.333% * 0.0526% (0.15 0.02 0.02) = 0.053% Peak 785 (1.36, 7.58, 119.96 ppm): 16 chemical-shift based assignments, quality = 0.846, support = 3.63, residual support = 13.5: O QB ALA 84 - HN ALA 84 6.250% * 95.8126% (0.87 10.0 3.77 14.12) = 95.813% kept QB ALA 124 - HN ALA 84 6.250% * 1.3921% (0.65 1.0 0.39 0.02) = 1.392% kept HB3 ASP- 44 - HN ALA 84 6.250% * 1.2859% (0.49 1.0 0.48 0.02) = 1.286% kept HB2 LEU 63 - HN ALA 84 6.250% * 0.7500% (0.38 1.0 0.36 0.11) = 0.750% HB3 PRO 93 - HN ALA 84 6.250% * 0.0991% (0.90 1.0 0.02 0.02) = 0.099% HG3 LYS+ 106 - HN ALA 84 6.250% * 0.0958% (0.87 1.0 0.02 0.02) = 0.096% HG LEU 98 - HN ALA 84 6.250% * 0.0844% (0.76 1.0 0.02 0.02) = 0.084% HB2 LYS+ 112 - HN ALA 84 6.250% * 0.0844% (0.76 1.0 0.02 0.02) = 0.084% HG3 LYS+ 102 - HN ALA 84 6.250% * 0.0759% (0.69 1.0 0.02 0.02) = 0.076% HB3 LEU 73 - HN ALA 84 6.250% * 0.0715% (0.65 1.0 0.02 0.02) = 0.071% HB VAL 42 - HN ALA 84 6.250% * 0.0625% (0.57 1.0 0.02 0.02) = 0.063% HG3 LYS+ 65 - HN ALA 84 6.250% * 0.0625% (0.57 1.0 0.02 0.02) = 0.063% HG3 LYS+ 33 - HN ALA 84 6.250% * 0.0538% (0.49 1.0 0.02 0.16) = 0.054% HB3 LEU 80 - HN ALA 84 6.250% * 0.0307% (0.28 1.0 0.02 0.02) = 0.031% QB ALA 12 - HN ALA 84 6.250% * 0.0193% (0.18 1.0 0.02 0.02) = 0.019% HB2 LEU 31 - HN ALA 84 6.250% * 0.0193% (0.18 1.0 0.02 0.47) = 0.019% Peak 786 (0.60, 7.58, 119.96 ppm): 6 chemical-shift based assignments, quality = 0.703, support = 4.68, residual support = 26.3: QG1 VAL 83 - HN ALA 84 16.667% * 86.9566% (0.69 5.34 30.23) = 86.957% kept QD2 LEU 115 - HN ALA 84 16.667% * 7.0973% (0.92 0.32 0.02) = 7.097% kept QD2 LEU 80 - HN ALA 84 16.667% * 2.6850% (0.95 0.12 0.02) = 2.685% kept QD1 LEU 63 - HN ALA 84 16.667% * 2.5009% (0.61 0.17 0.11) = 2.501% kept QD1 LEU 104 - HN ALA 84 16.667% * 0.4729% (1.00 0.02 0.02) = 0.473% QD1 LEU 73 - HN ALA 84 16.667% * 0.2874% (0.61 0.02 0.02) = 0.287% Peak 787 (0.07, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.69, support = 4.88, residual support = 25.7: QG2 VAL 83 - HN ALA 84 25.000% * 75.1493% (0.76 5.65 30.23) = 75.149% kept QD1 ILE 89 - HN ALA 84 25.000% * 22.9615% (0.49 2.71 12.88) = 22.961% kept QG2 VAL 43 - HN ALA 84 25.000% * 1.5421% (0.22 0.40 0.02) = 1.542% kept QD2 LEU 31 - HN ALA 84 25.000% * 0.3471% (1.00 0.02 0.47) = 0.347% Peak 788 (4.00, 6.59, 123.60 ppm): 10 chemical-shift based assignments, quality = 0.696, support = 3.0, residual support = 10.9: HB2 SER 82 - HN VAL 83 10.000% * 73.0703% (0.75 3.91 14.97) = 73.070% kept HA LYS+ 33 - HN VAL 83 10.000% * 11.2305% (0.68 0.67 0.02) = 11.230% kept HD2 PRO 52 - HN VAL 83 10.000% * 5.4430% (0.26 0.85 0.02) = 5.443% kept HA VAL 18 - HN VAL 83 10.000% * 4.9318% (0.75 0.27 0.02) = 4.932% kept HA ALA 88 - HN VAL 83 10.000% * 2.4980% (0.43 0.24 0.02) = 2.498% kept HA GLN 32 - HN VAL 83 10.000% * 1.7075% (0.40 0.17 0.02) = 1.707% kept HA GLU- 29 - HN VAL 83 10.000% * 0.3663% (0.74 0.02 0.02) = 0.366% HA SER 48 - HN VAL 83 10.000% * 0.2992% (0.60 0.02 0.02) = 0.299% HA GLN 116 - HN VAL 83 10.000% * 0.2267% (0.46 0.02 0.02) = 0.227% HA VAL 70 - HN VAL 83 10.000% * 0.2267% (0.46 0.02 0.02) = 0.227% Peak 789 (3.82, 6.59, 123.60 ppm): 6 chemical-shift based assignments, quality = 0.483, support = 4.18, residual support = 61.8: O HA VAL 83 - HN VAL 83 16.667% * 86.8275% (0.46 10.0 4.61 71.09) = 86.828% kept HB2 CYS 53 - HN VAL 83 16.667% * 10.3379% (0.73 1.0 1.50 0.92) = 10.338% kept HD3 PRO 52 - HN VAL 83 16.667% * 2.5683% (0.40 1.0 0.68 0.02) = 2.568% kept HD2 PRO 58 - HN VAL 83 16.667% * 0.0983% (0.52 1.0 0.02 0.02) = 0.098% HA GLN 30 - HN VAL 83 16.667% * 0.0868% (0.46 1.0 0.02 0.02) = 0.087% HA GLU- 100 - HN VAL 83 16.667% * 0.0810% (0.43 1.0 0.02 0.02) = 0.081% Peak 790 (1.66, 6.59, 123.60 ppm): 12 chemical-shift based assignments, quality = 0.742, support = 4.56, residual support = 69.1: O HB VAL 83 - HN VAL 83 8.333% * 97.2352% (0.75 10.0 4.68 71.09) = 97.235% kept QD LYS+ 38 - HN VAL 83 8.333% * 1.8907% (0.75 1.0 0.39 0.02) = 1.891% kept HB2 LYS+ 121 - HN VAL 83 8.333% * 0.4946% (0.71 1.0 0.11 0.02) = 0.495% QD LYS+ 65 - HN VAL 83 8.333% * 0.0947% (0.73 1.0 0.02 0.02) = 0.095% QD LYS+ 102 - HN VAL 83 8.333% * 0.0712% (0.55 1.0 0.02 0.02) = 0.071% HG3 PRO 93 - HN VAL 83 8.333% * 0.0516% (0.40 1.0 0.02 0.02) = 0.052% HB2 LEU 123 - HN VAL 83 8.333% * 0.0478% (0.37 1.0 0.02 0.02) = 0.048% HD2 LYS+ 74 - HN VAL 83 8.333% * 0.0403% (0.31 1.0 0.02 0.02) = 0.040% HD2 LYS+ 111 - HN VAL 83 8.333% * 0.0245% (0.19 1.0 0.02 0.02) = 0.024% QB ALA 57 - HN VAL 83 8.333% * 0.0172% (0.13 1.0 0.02 0.02) = 0.017% HB3 MET 92 - HN VAL 83 8.333% * 0.0172% (0.13 1.0 0.02 0.02) = 0.017% HD3 LYS+ 111 - HN VAL 83 8.333% * 0.0151% (0.12 1.0 0.02 0.02) = 0.015% Peak 791 (1.39, 6.59, 123.60 ppm): 13 chemical-shift based assignments, quality = 0.589, support = 0.02, residual support = 0.02: HG3 LYS+ 33 - HN VAL 83 7.692% * 11.0607% (0.73 0.02 0.02) = 11.061% kept HG3 LYS+ 65 - HN VAL 83 7.692% * 10.5799% (0.70 0.02 0.02) = 10.580% kept HB VAL 42 - HN VAL 83 7.692% * 10.5799% (0.70 0.02 0.02) = 10.580% kept QB ALA 12 - HN VAL 83 7.692% * 10.5799% (0.70 0.02 0.02) = 10.580% kept HB3 LEU 73 - HN VAL 83 7.692% * 9.9416% (0.65 0.02 0.02) = 9.942% kept HG3 LYS+ 102 - HN VAL 83 7.692% * 9.5730% (0.63 0.02 0.02) = 9.573% kept HB2 LYS+ 112 - HN VAL 83 7.692% * 8.7588% (0.58 0.02 0.02) = 8.759% kept QB LEU 98 - HN VAL 83 7.692% * 7.8727% (0.52 0.02 0.02) = 7.873% kept HG3 LYS+ 106 - HN VAL 83 7.692% * 7.4142% (0.49 0.02 0.02) = 7.414% kept HB3 LYS+ 74 - HN VAL 83 7.692% * 4.7118% (0.31 0.02 0.02) = 4.712% kept HD3 LYS+ 121 - HN VAL 83 7.692% * 4.3014% (0.28 0.02 0.02) = 4.301% kept HB2 LEU 80 - HN VAL 83 7.692% * 2.8578% (0.19 0.02 0.02) = 2.858% kept HB3 PRO 93 - HN VAL 83 7.692% * 1.7684% (0.12 0.02 0.02) = 1.768% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 792 (0.61, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.653, support = 4.07, residual support = 50.5: QG1 VAL 83 - HN VAL 83 20.000% * 70.5329% (0.75 5.17 71.09) = 70.533% kept QG2 ILE 89 - HN VAL 83 20.000% * 15.2295% (0.46 1.82 2.59) = 15.230% kept QD2 LEU 80 - HN VAL 83 20.000% * 7.2904% (0.31 1.29 0.02) = 7.290% kept QD1 LEU 104 - HN VAL 83 20.000% * 6.8438% (0.49 0.77 0.02) = 6.844% kept QD2 LEU 115 - HN VAL 83 20.000% * 0.1034% (0.28 0.02 0.02) = 0.103% Peak 793 (0.09, 6.59, 123.60 ppm): 3 chemical-shift based assignments, quality = 0.727, support = 4.07, residual support = 49.7: QG2 VAL 83 - HN VAL 83 33.333% * 68.9152% (0.74 5.07 71.09) = 68.915% kept QD1 ILE 89 - HN VAL 83 33.333% * 27.4900% (0.73 2.05 2.59) = 27.490% kept QD2 LEU 31 - HN VAL 83 33.333% * 3.5947% (0.46 0.43 0.02) = 3.595% kept Peak 794 (4.01, 8.64, 114.33 ppm): 11 chemical-shift based assignments, quality = 0.868, support = 3.76, residual support = 28.3: O HB2 SER 82 - HN SER 82 9.091% * 95.3316% (0.87 10.0 3.91 29.68) = 95.332% kept HA LYS+ 33 - HN SER 82 9.091% * 4.1122% (1.00 1.0 0.75 0.64) = 4.112% kept HA GLU- 29 - HN SER 82 9.091% * 0.1040% (0.95 1.0 0.02 0.02) = 0.104% HA VAL 18 - HN SER 82 9.091% * 0.1015% (0.92 1.0 0.02 0.02) = 0.101% HA VAL 70 - HN SER 82 9.091% * 0.0986% (0.90 1.0 0.02 0.02) = 0.099% HA GLN 116 - HN SER 82 9.091% * 0.0986% (0.90 1.0 0.02 0.02) = 0.099% HA SER 48 - HN SER 82 9.091% * 0.0535% (0.49 1.0 0.02 0.02) = 0.053% HA ALA 88 - HN SER 82 9.091% * 0.0306% (0.28 1.0 0.02 0.02) = 0.031% HA GLN 32 - HN SER 82 9.091% * 0.0274% (0.25 1.0 0.02 0.02) = 0.027% HB2 SER 37 - HN SER 82 9.091% * 0.0274% (0.25 1.0 0.02 0.02) = 0.027% HD2 PRO 52 - HN SER 82 9.091% * 0.0149% (0.14 1.0 0.02 0.02) = 0.015% Peak 795 (3.87, 8.64, 114.33 ppm): 8 chemical-shift based assignments, quality = 0.695, support = 3.16, residual support = 28.4: O HB3 SER 82 - HN SER 82 12.500% * 95.5872% (0.69 10.0 3.28 29.68) = 95.587% kept HA ILE 89 - HN SER 82 12.500% * 3.8473% (1.00 1.0 0.55 0.02) = 3.847% kept HB3 SER 37 - HN SER 82 12.500% * 0.1392% (1.00 1.0 0.02 0.02) = 0.139% HB THR 39 - HN SER 82 12.500% * 0.1343% (0.97 1.0 0.02 0.02) = 0.134% QB SER 13 - HN SER 82 12.500% * 0.1316% (0.95 1.0 0.02 0.02) = 0.132% HB THR 118 - HN SER 82 12.500% * 0.1114% (0.80 1.0 0.02 0.02) = 0.111% HD3 PRO 52 - HN SER 82 12.500% * 0.0275% (0.20 1.0 0.02 0.02) = 0.028% HA GLN 30 - HN SER 82 12.500% * 0.0215% (0.15 1.0 0.02 0.02) = 0.021% Peak 796 (1.87, 8.64, 114.33 ppm): 13 chemical-shift based assignments, quality = 0.917, support = 3.24, residual support = 7.39: QB LYS+ 81 - HN SER 82 7.692% * 69.7905% (0.97 4.37 10.41) = 69.790% kept QB LYS+ 33 - HN SER 82 7.692% * 10.7731% (0.87 0.75 0.64) = 10.773% kept HB3 ASP- 105 - HN SER 82 7.692% * 10.6423% (0.76 0.84 0.54) = 10.642% kept QB LYS+ 106 - HN SER 82 7.692% * 5.1310% (0.98 0.32 0.02) = 5.131% kept HB3 GLN 90 - HN SER 82 7.692% * 1.2739% (0.92 0.08 0.02) = 1.274% kept HB ILE 103 - HN SER 82 7.692% * 1.0344% (0.69 0.09 0.02) = 1.034% kept HB ILE 56 - HN SER 82 7.692% * 0.2873% (0.87 0.02 0.02) = 0.287% HB3 LYS+ 38 - HN SER 82 7.692% * 0.2405% (0.73 0.02 0.02) = 0.240% HG2 ARG+ 54 - HN SER 82 7.692% * 0.2405% (0.73 0.02 0.02) = 0.240% HG3 PRO 68 - HN SER 82 7.692% * 0.2142% (0.65 0.02 0.02) = 0.214% HB3 GLN 30 - HN SER 82 7.692% * 0.1742% (0.53 0.02 0.02) = 0.174% HB2 MET 92 - HN SER 82 7.692% * 0.1243% (0.38 0.02 0.02) = 0.124% HB3 PRO 58 - HN SER 82 7.692% * 0.0737% (0.22 0.02 0.02) = 0.074% Peak 798 (0.61, 8.64, 114.33 ppm): 7 chemical-shift based assignments, quality = 0.849, support = 3.0, residual support = 10.1: QG1 VAL 83 - HN SER 82 14.286% * 67.5332% (0.95 4.03 14.97) = 67.533% kept QD2 LEU 80 - HN SER 82 14.286% * 15.3016% (0.69 1.26 0.17) = 15.302% kept QD1 LEU 104 - HN SER 82 14.286% * 8.7578% (0.90 0.55 0.02) = 8.758% kept QD1 LEU 63 - HN SER 82 14.286% * 3.0223% (0.31 0.55 0.02) = 3.022% kept QG2 ILE 89 - HN SER 82 14.286% * 2.6808% (0.34 0.44 0.02) = 2.681% kept QD1 LEU 73 - HN SER 82 14.286% * 2.4751% (0.31 0.45 0.02) = 2.475% kept QD2 LEU 115 - HN SER 82 14.286% * 0.2291% (0.65 0.02 0.02) = 0.229% Peak 799 (1.87, 7.29, 121.74 ppm): 13 chemical-shift based assignments, quality = 0.945, support = 5.19, residual support = 72.1: O QB LYS+ 81 - HN LYS+ 81 7.692% * 83.4227% (0.97 10.0 5.51 85.60) = 83.423% kept QB LYS+ 33 - HN LYS+ 81 7.692% * 14.8712% (0.87 1.0 3.97 4.87) = 14.871% kept QB LYS+ 106 - HN LYS+ 81 7.692% * 1.1473% (0.98 1.0 0.27 0.02) = 1.147% kept HB3 GLN 90 - HN LYS+ 81 7.692% * 0.0798% (0.92 1.0 0.02 0.02) = 0.080% HB ILE 56 - HN LYS+ 81 7.692% * 0.0750% (0.87 1.0 0.02 0.02) = 0.075% HB3 ASP- 105 - HN LYS+ 81 7.692% * 0.0661% (0.76 1.0 0.02 0.02) = 0.066% HB3 LYS+ 38 - HN LYS+ 81 7.692% * 0.0628% (0.73 1.0 0.02 0.02) = 0.063% HG2 ARG+ 54 - HN LYS+ 81 7.692% * 0.0628% (0.73 1.0 0.02 0.02) = 0.063% HB ILE 103 - HN LYS+ 81 7.692% * 0.0594% (0.69 1.0 0.02 0.02) = 0.059% HG3 PRO 68 - HN LYS+ 81 7.692% * 0.0559% (0.65 1.0 0.02 0.02) = 0.056% HB3 GLN 30 - HN LYS+ 81 7.692% * 0.0455% (0.53 1.0 0.02 0.02) = 0.045% HB2 MET 92 - HN LYS+ 81 7.692% * 0.0324% (0.38 1.0 0.02 0.02) = 0.032% HB3 PRO 58 - HN LYS+ 81 7.692% * 0.0192% (0.22 1.0 0.02 0.02) = 0.019% Peak 800 (1.55, 7.29, 121.74 ppm): 7 chemical-shift based assignments, quality = 0.956, support = 3.85, residual support = 65.3: QG LYS+ 81 - HN LYS+ 81 14.286% * 75.0537% (0.97 4.75 85.60) = 75.054% kept HG2 LYS+ 33 - HN LYS+ 81 14.286% * 20.6094% (0.95 1.33 4.87) = 20.609% kept HG2 LYS+ 106 - HN LYS+ 81 14.286% * 3.9781% (0.92 0.26 0.02) = 3.978% kept HD3 LYS+ 74 - HN LYS+ 81 14.286% * 0.1118% (0.34 0.02 0.02) = 0.112% HB3 LYS+ 111 - HN LYS+ 81 14.286% * 0.1011% (0.31 0.02 0.02) = 0.101% HB3 LYS+ 121 - HN LYS+ 81 14.286% * 0.0729% (0.22 0.02 0.02) = 0.073% HG LEU 104 - HN LYS+ 81 14.286% * 0.0729% (0.22 0.02 0.02) = 0.073% Peak 801 (0.58, 7.29, 121.74 ppm): 9 chemical-shift based assignments, quality = 0.641, support = 2.86, residual support = 9.78: QD2 LEU 80 - HN LYS+ 81 11.111% * 32.2644% (0.53 5.04 23.00) = 32.264% kept QD1 LEU 63 - HN LYS+ 81 11.111% * 19.0012% (0.90 1.74 1.13) = 19.001% kept QD2 LEU 63 - HN LYS+ 81 11.111% * 18.0915% (0.84 1.78 1.13) = 18.091% kept QD1 LEU 73 - HN LYS+ 81 11.111% * 8.7221% (0.90 0.80 0.17) = 8.722% kept QD1 LEU 80 - HN LYS+ 81 11.111% * 8.2981% (0.15 4.42 23.00) = 8.298% kept QD2 LEU 115 - HN LYS+ 81 11.111% * 7.1569% (0.57 1.04 0.15) = 7.157% kept QG2 VAL 41 - HN LYS+ 81 11.111% * 4.5271% (0.28 1.34 0.02) = 4.527% kept QD1 LEU 104 - HN LYS+ 81 11.111% * 1.9012% (0.31 0.51 0.02) = 1.901% kept QD2 LEU 98 - HN LYS+ 81 11.111% * 0.0375% (0.15 0.02 0.02) = 0.038% Peak 802 (2.91, 8.02, 121.50 ppm): 7 chemical-shift based assignments, quality = 0.542, support = 3.23, residual support = 13.1: HB2 ASP- 78 - HN GLU- 79 14.286% * 70.0294% (0.60 4.29 18.53) = 70.029% kept HB2 ASP- 76 - HN GLU- 79 14.286% * 10.8716% (0.51 0.78 0.54) = 10.872% kept QE LYS+ 33 - HN GLU- 79 14.286% * 8.6634% (0.32 0.99 0.11) = 8.663% kept HB2 ASN 69 - HN GLU- 79 14.286% * 7.7863% (0.44 0.64 0.22) = 7.786% kept HB2 ASN 28 - HN GLU- 79 14.286% * 2.5115% (0.25 0.37 0.02) = 2.512% kept QE LYS+ 65 - HN GLU- 79 14.286% * 0.0927% (0.17 0.02 0.02) = 0.093% HB2 ASP- 86 - HN GLU- 79 14.286% * 0.0451% (0.08 0.02 0.02) = 0.045% Peak 804 (2.34, 8.02, 121.50 ppm): 7 chemical-shift based assignments, quality = 0.096, support = 3.65, residual support = 46.6: O HB2 GLU- 79 - HN GLU- 79 14.286% * 96.8485% (0.09 10.0 3.77 48.13) = 96.849% kept HG2 PRO 52 - HN GLU- 79 14.286% * 1.7921% (0.27 1.0 0.13 0.02) = 1.792% kept HB2 PRO 58 - HN GLU- 79 14.286% * 0.5026% (0.49 1.0 0.02 0.02) = 0.503% HG3 GLU- 25 - HN GLU- 79 14.286% * 0.4061% (0.39 1.0 0.02 0.02) = 0.406% HB3 PHE 97 - HN GLU- 79 14.286% * 0.2141% (0.21 1.0 0.02 0.02) = 0.214% HB2 GLN 116 - HN GLU- 79 14.286% * 0.1397% (0.14 1.0 0.02 0.02) = 0.140% HB2 GLU- 100 - HN GLU- 79 14.286% * 0.0968% (0.09 1.0 0.02 0.02) = 0.097% Peak 805 (2.15, 8.02, 121.50 ppm): 6 chemical-shift based assignments, quality = 0.586, support = 2.64, residual support = 48.0: O HB3 GLU- 79 - HN GLU- 79 16.667% * 99.6469% (0.59 10.0 2.64 48.13) = 99.647% kept QB GLU- 36 - HN GLU- 79 16.667% * 0.1023% (0.60 1.0 0.02 0.02) = 0.102% HB3 GLU- 29 - HN GLU- 79 16.667% * 0.0953% (0.56 1.0 0.02 0.02) = 0.095% HB2 GLN 90 - HN GLU- 79 16.667% * 0.0789% (0.47 1.0 0.02 0.02) = 0.079% HG3 GLU- 29 - HN GLU- 79 16.667% * 0.0585% (0.35 1.0 0.02 0.02) = 0.058% HB2 LYS+ 38 - HN GLU- 79 16.667% * 0.0181% (0.11 1.0 0.02 0.02) = 0.018% Peak 819 (2.79, 8.52, 119.25 ppm): 5 chemical-shift based assignments, quality = 0.534, support = 3.51, residual support = 33.3: O HB3 ASP- 78 - HN ASP- 78 20.000% * 89.7901% (0.49 10.0 3.79 37.00) = 89.790% kept QE LYS+ 74 - HN ASP- 78 20.000% * 9.8715% (0.98 1.0 1.09 0.74) = 9.871% kept QB CYS 50 - HN ASP- 78 20.000% * 0.1780% (0.97 1.0 0.02 0.02) = 0.178% HB3 ASN 69 - HN ASP- 78 20.000% * 0.1193% (0.65 1.0 0.02 0.02) = 0.119% HB2 PHE 72 - HN ASP- 78 20.000% * 0.0411% (0.22 1.0 0.02 0.57) = 0.041% Peak 820 (2.91, 8.52, 119.25 ppm): 7 chemical-shift based assignments, quality = 0.95, support = 5.23, residual support = 30.9: O HB2 ASP- 78 - HN ASP- 78 14.286% * 81.1462% (0.98 10.0 5.41 37.00) = 81.146% kept HB2 ASP- 76 - HN ASP- 78 14.286% * 16.9276% (0.84 1.0 4.90 4.98) = 16.928% kept HB2 ASN 69 - HN ASP- 78 14.286% * 1.8144% (0.73 1.0 0.60 0.02) = 1.814% kept QE LYS+ 33 - HN ASP- 78 14.286% * 0.0436% (0.53 1.0 0.02 0.11) = 0.044% HB2 ASN 28 - HN ASP- 78 14.286% * 0.0340% (0.41 1.0 0.02 0.02) = 0.034% QE LYS+ 65 - HN ASP- 78 14.286% * 0.0230% (0.28 1.0 0.02 0.02) = 0.023% HB2 ASP- 86 - HN ASP- 78 14.286% * 0.0112% (0.14 1.0 0.02 0.02) = 0.011% Peak 821 (3.59, 8.52, 119.25 ppm): 4 chemical-shift based assignments, quality = 0.922, support = 4.18, residual support = 22.0: O HA THR 77 - HN ASP- 78 25.000% * 99.9219% (0.92 10.0 4.19 22.06) = 99.922% kept HD2 PRO 93 - HN ASP- 78 25.000% * 0.0270% (0.25 1.0 0.02 0.02) = 0.027% HB2 TRP 27 - HN ASP- 78 25.000% * 0.0270% (0.25 1.0 0.02 0.02) = 0.027% HA LEU 31 - HN ASP- 78 25.000% * 0.0241% (0.22 1.0 0.02 0.02) = 0.024% Peak 822 (5.01, 8.52, 119.25 ppm): 2 chemical-shift based assignments, quality = 0.943, support = 2.74, residual support = 4.97: HA ASP- 76 - HN ASP- 78 50.000% * 99.6851% (0.95 2.75 4.98) = 99.685% kept HA LEU 67 - HN ASP- 78 50.000% * 0.3149% (0.41 0.02 0.02) = 0.315% Peak 823 (3.58, 9.27, 119.07 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 3.98, residual support = 32.4: O HA THR 77 - HN THR 77 33.333% * 99.8846% (0.98 10.0 3.99 32.41) = 99.885% kept HD2 PRO 93 - HN THR 77 33.333% * 0.0577% (0.57 1.0 0.02 0.02) = 0.058% HB2 TRP 27 - HN THR 77 33.333% * 0.0577% (0.57 1.0 0.02 0.02) = 0.058% Peak 824 (2.90, 9.27, 119.07 ppm): 6 chemical-shift based assignments, quality = 0.901, support = 3.34, residual support = 13.6: HB2 ASP- 76 - HN THR 77 16.667% * 60.3152% (1.00 3.57 8.30) = 60.315% kept HB2 ASP- 78 - HN THR 77 16.667% * 39.1476% (0.76 3.03 22.06) = 39.148% kept HB2 ASN 69 - HN THR 77 16.667% * 0.3265% (0.97 0.02 0.02) = 0.327% QE LYS+ 33 - HN THR 77 16.667% * 0.0844% (0.25 0.02 0.02) = 0.084% QE LYS+ 66 - HN THR 77 16.667% * 0.0670% (0.20 0.02 0.02) = 0.067% HB2 ASN 28 - HN THR 77 16.667% * 0.0593% (0.18 0.02 0.02) = 0.059% Peak 825 (2.24, 9.27, 119.07 ppm): 11 chemical-shift based assignments, quality = 0.526, support = 2.89, residual support = 6.84: HB3 ASP- 76 - HN THR 77 9.091% * 82.2277% (0.57 3.44 8.30) = 82.228% kept HG2 GLU- 100 - HN THR 77 9.091% * 8.1338% (0.49 0.40 0.17) = 8.134% kept QG GLN 90 - HN THR 77 9.091% * 6.0087% (0.34 0.42 0.02) = 6.009% kept HG3 MET 92 - HN THR 77 9.091% * 0.8438% (1.00 0.02 0.02) = 0.844% HB2 GLU- 29 - HN THR 77 9.091% * 0.8271% (0.98 0.02 0.02) = 0.827% HB2 ASP- 105 - HN THR 77 9.091% * 0.6756% (0.80 0.02 0.02) = 0.676% HG12 ILE 119 - HN THR 77 9.091% * 0.5796% (0.69 0.02 0.02) = 0.580% HB3 PHE 72 - HN THR 77 9.091% * 0.2346% (0.28 0.02 0.02) = 0.235% QG GLU- 14 - HN THR 77 9.091% * 0.1879% (0.22 0.02 0.02) = 0.188% HB2 ASP- 44 - HN THR 77 9.091% * 0.1670% (0.20 0.02 0.02) = 0.167% QG GLU- 15 - HN THR 77 9.091% * 0.1142% (0.14 0.02 0.02) = 0.114% Peak 826 (1.32, 9.27, 119.07 ppm): 9 chemical-shift based assignments, quality = 0.658, support = 2.64, residual support = 21.0: QG2 THR 77 - HN THR 77 11.111% * 64.7452% (0.61 3.73 32.41) = 64.745% kept HG2 LYS+ 111 - HN THR 77 11.111% * 18.2749% (0.65 0.99 0.13) = 18.275% kept HG2 LYS+ 38 - HN THR 77 11.111% * 10.6973% (0.97 0.39 0.02) = 10.697% kept HG2 LYS+ 99 - HN THR 77 11.111% * 4.8769% (0.90 0.19 0.02) = 4.877% kept QB ALA 88 - HN THR 77 11.111% * 0.5418% (0.95 0.02 0.02) = 0.542% HB2 LEU 31 - HN THR 77 11.111% * 0.3242% (0.57 0.02 0.02) = 0.324% HB3 LEU 80 - HN THR 77 11.111% * 0.2354% (0.41 0.02 0.31) = 0.235% HB2 LEU 63 - HN THR 77 11.111% * 0.1768% (0.31 0.02 0.02) = 0.177% HB3 ASP- 44 - HN THR 77 11.111% * 0.1275% (0.22 0.02 0.02) = 0.128% Peak 827 (0.38, 9.27, 119.07 ppm): 4 chemical-shift based assignments, quality = 0.805, support = 1.74, residual support = 1.16: QB ALA 47 - HN THR 77 25.000% * 53.1564% (0.90 2.08 1.62) = 53.156% kept QG1 VAL 42 - HN THR 77 25.000% * 33.7828% (0.80 1.48 0.81) = 33.783% kept HG2 LYS+ 112 - HN THR 77 25.000% * 12.8470% (0.45 1.01 0.16) = 12.847% kept QB ALA 64 - HN THR 77 25.000% * 0.2138% (0.38 0.02 0.02) = 0.214% Peak 828 (3.72, 8.53, 128.95 ppm): 4 chemical-shift based assignments, quality = 0.964, support = 4.89, residual support = 72.4: O HA VAL 75 - HN VAL 75 25.000% * 99.8428% (0.97 10.0 4.90 72.48) = 99.843% kept HD3 PRO 58 - HN VAL 75 25.000% * 0.1014% (0.98 1.0 0.02 0.02) = 0.101% HA ALA 61 - HN VAL 75 25.000% * 0.0353% (0.34 1.0 0.02 0.02) = 0.035% HD2 PRO 68 - HN VAL 75 25.000% * 0.0205% (0.20 1.0 0.02 0.02) = 0.020% Peak 829 (2.28, 8.53, 128.95 ppm): 9 chemical-shift based assignments, quality = 0.815, support = 0.554, residual support = 2.29: HB2 ASP- 44 - HN VAL 75 11.111% * 58.5532% (0.87 0.75 0.46) = 58.553% kept HB3 PHE 72 - HN VAL 75 11.111% * 26.4772% (0.76 0.38 7.61) = 26.477% kept QG GLN 90 - HN VAL 75 11.111% * 8.8995% (0.69 0.14 0.02) = 8.899% kept QG GLU- 15 - HN VAL 75 11.111% * 1.7042% (0.95 0.02 0.02) = 1.704% kept QB MET 11 - HN VAL 75 11.111% * 1.6157% (0.90 0.02 0.02) = 1.616% kept QG GLU- 14 - HN VAL 75 11.111% * 1.5048% (0.84 0.02 0.02) = 1.505% kept HG12 ILE 119 - HN VAL 75 11.111% * 0.6145% (0.34 0.02 0.02) = 0.615% HG2 MET 92 - HN VAL 75 11.111% * 0.3155% (0.18 0.02 0.02) = 0.316% HG3 GLU- 36 - HN VAL 75 11.111% * 0.3155% (0.18 0.02 0.02) = 0.316% Peak 830 (1.43, 8.53, 128.95 ppm): 14 chemical-shift based assignments, quality = 0.541, support = 2.15, residual support = 8.66: HG LEU 73 - HN VAL 75 7.143% * 40.1694% (0.76 1.16 0.65) = 40.169% kept HB3 LYS+ 74 - HN VAL 75 7.143% * 38.4607% (0.20 4.30 21.84) = 38.461% kept HB3 LEU 67 - HN VAL 75 7.143% * 10.7028% (1.00 0.24 0.02) = 10.703% kept QB ALA 110 - HN VAL 75 7.143% * 3.6286% (0.84 0.10 0.02) = 3.629% kept HG12 ILE 19 - HN VAL 75 7.143% * 2.7552% (0.76 0.08 0.02) = 2.755% kept QB ALA 61 - HN VAL 75 7.143% * 0.8866% (0.98 0.02 0.02) = 0.887% QG LYS+ 66 - HN VAL 75 7.143% * 0.8350% (0.92 0.02 0.02) = 0.835% HG LEU 80 - HN VAL 75 7.143% * 0.7846% (0.87 0.02 0.02) = 0.785% HG2 LYS+ 102 - HN VAL 75 7.143% * 0.5852% (0.65 0.02 0.02) = 0.585% HB2 LEU 80 - HN VAL 75 7.143% * 0.3085% (0.34 0.02 0.02) = 0.309% HB3 LEU 115 - HN VAL 75 7.143% * 0.2515% (0.28 0.02 0.02) = 0.251% HG LEU 40 - HN VAL 75 7.143% * 0.2515% (0.28 0.02 0.02) = 0.251% HD3 LYS+ 121 - HN VAL 75 7.143% * 0.2014% (0.22 0.02 0.02) = 0.201% HG LEU 67 - HN VAL 75 7.143% * 0.1790% (0.20 0.02 0.02) = 0.179% Peak 831 (1.26, 8.53, 128.95 ppm): 10 chemical-shift based assignments, quality = 0.537, support = 4.12, residual support = 15.8: HG2 LYS+ 74 - HN VAL 75 10.000% * 72.4980% (0.45 5.56 21.84) = 72.498% kept QG2 ILE 56 - HN VAL 75 10.000% * 10.5581% (0.87 0.42 0.02) = 10.558% kept HG13 ILE 19 - HN VAL 75 10.000% * 7.5438% (0.69 0.38 0.02) = 7.544% kept QB ALA 91 - HN VAL 75 10.000% * 7.1480% (0.97 0.25 0.02) = 7.148% kept HG3 LYS+ 38 - HN VAL 75 10.000% * 0.5703% (0.98 0.02 0.02) = 0.570% QG2 THR 39 - HN VAL 75 10.000% * 0.5615% (0.97 0.02 0.02) = 0.561% QB ALA 34 - HN VAL 75 10.000% * 0.3996% (0.69 0.02 0.02) = 0.400% HG3 LYS+ 99 - HN VAL 75 10.000% * 0.2832% (0.49 0.02 0.02) = 0.283% HG LEU 71 - HN VAL 75 10.000% * 0.2392% (0.41 0.02 0.02) = 0.239% QG2 THR 23 - HN VAL 75 10.000% * 0.1984% (0.34 0.02 0.02) = 0.198% Peak 832 (1.00, 8.53, 128.95 ppm): 6 chemical-shift based assignments, quality = 0.882, support = 4.44, residual support = 65.5: O HB VAL 75 - HN VAL 75 16.667% * 86.2482% (0.95 10.0 4.19 72.48) = 86.248% kept HG3 LYS+ 74 - HN VAL 75 16.667% * 13.5379% (0.49 1.0 6.10 21.84) = 13.538% kept QD2 LEU 40 - HN VAL 75 16.667% * 0.0697% (0.76 1.0 0.02 0.02) = 0.070% QD1 LEU 67 - HN VAL 75 16.667% * 0.0662% (0.73 1.0 0.02 0.02) = 0.066% QG2 ILE 103 - HN VAL 75 16.667% * 0.0553% (0.61 1.0 0.02 0.02) = 0.055% QD1 ILE 119 - HN VAL 75 16.667% * 0.0227% (0.25 1.0 0.02 0.02) = 0.023% Peak 833 (0.76, 8.53, 128.95 ppm): 9 chemical-shift based assignments, quality = 0.59, support = 0.886, residual support = 0.458: QD2 LEU 73 - HN VAL 75 11.111% * 45.6696% (0.41 1.61 0.65) = 45.670% kept QG1 VAL 43 - HN VAL 75 11.111% * 17.5328% (0.97 0.26 0.02) = 17.533% kept QG2 THR 46 - HN VAL 75 11.111% * 16.8820% (0.69 0.36 0.92) = 16.882% kept QD1 ILE 19 - HN VAL 75 11.111% * 9.0942% (0.34 0.39 0.02) = 9.094% kept QG1 VAL 41 - HN VAL 75 11.111% * 5.3031% (1.00 0.08 0.02) = 5.303% kept QG2 VAL 18 - HN VAL 75 11.111% * 4.1595% (0.80 0.08 0.02) = 4.160% kept HG LEU 31 - HN VAL 75 11.111% * 0.7796% (0.57 0.02 0.02) = 0.780% QD2 LEU 104 - HN VAL 75 11.111% * 0.3066% (0.22 0.02 0.02) = 0.307% QD1 ILE 56 - HN VAL 75 11.111% * 0.2725% (0.20 0.02 0.02) = 0.273% Peak 834 (0.45, 8.53, 128.95 ppm): 2 chemical-shift based assignments, quality = 0.92, support = 4.78, residual support = 72.2: QG1 VAL 75 - HN VAL 75 50.000% * 99.6562% (0.92 4.80 72.48) = 99.656% kept QD1 LEU 115 - HN VAL 75 50.000% * 0.3438% (0.76 0.02 0.02) = 0.344% Peak 835 (0.11, 8.53, 128.95 ppm): 3 chemical-shift based assignments, quality = 0.467, support = 4.15, residual support = 62.9: QG2 VAL 75 - HN VAL 75 33.333% * 86.7553% (0.49 4.63 72.48) = 86.755% kept QG2 VAL 42 - HN VAL 75 33.333% * 13.0528% (0.34 0.99 0.43) = 13.053% kept QD1 ILE 89 - HN VAL 75 33.333% * 0.1919% (0.25 0.02 0.02) = 0.192% Peak 836 (1.41, 8.48, 121.30 ppm): 14 chemical-shift based assignments, quality = 0.665, support = 3.64, residual support = 143.3: O HB3 LYS+ 74 - HN LYS+ 74 7.143% * 87.6662% (0.71 10.0 3.78 162.06) = 87.666% kept HG12 ILE 19 - HN LYS+ 74 7.143% * 6.1580% (0.43 1.0 2.31 5.61) = 6.158% kept HB3 LEU 73 - HN LYS+ 74 7.143% * 3.4856% (0.11 1.0 5.14 24.09) = 3.486% kept HD3 LYS+ 121 - HN LYS+ 74 7.143% * 2.0964% (0.71 1.0 0.48 0.18) = 2.096% kept HG LEU 80 - HN LYS+ 74 7.143% * 0.2321% (0.34 1.0 0.11 0.02) = 0.232% HB2 LEU 80 - HN LYS+ 74 7.143% * 0.0848% (0.68 1.0 0.02 0.02) = 0.085% QB LEU 98 - HN LYS+ 74 7.143% * 0.0762% (0.61 1.0 0.02 0.02) = 0.076% QB ALA 12 - HN LYS+ 74 7.143% * 0.0533% (0.43 1.0 0.02 0.02) = 0.053% QB ALA 110 - HN LYS+ 74 7.143% * 0.0462% (0.37 1.0 0.02 0.02) = 0.046% QB ALA 61 - HN LYS+ 74 7.143% * 0.0271% (0.22 1.0 0.02 0.02) = 0.027% HG3 LYS+ 33 - HN LYS+ 74 7.143% * 0.0219% (0.18 1.0 0.02 0.02) = 0.022% HB VAL 42 - HN LYS+ 74 7.143% * 0.0174% (0.14 1.0 0.02 0.02) = 0.017% HG3 LYS+ 65 - HN LYS+ 74 7.143% * 0.0174% (0.14 1.0 0.02 0.02) = 0.017% HB3 LEU 67 - HN LYS+ 74 7.143% * 0.0174% (0.14 1.0 0.02 0.02) = 0.017% Peak 837 (0.80, 8.48, 121.30 ppm): 5 chemical-shift based assignments, quality = 0.333, support = 3.34, residual support = 14.6: QD2 LEU 73 - HN LYS+ 74 20.000% * 60.4890% (0.20 5.21 24.09) = 60.489% kept HG3 LYS+ 121 - HN LYS+ 74 20.000% * 19.9112% (0.70 0.48 0.18) = 19.911% kept QD2 LEU 123 - HN LYS+ 74 20.000% * 14.1755% (0.40 0.60 0.02) = 14.175% kept QD1 ILE 56 - HN LYS+ 74 20.000% * 4.5450% (0.37 0.21 0.02) = 4.545% kept HG LEU 31 - HN LYS+ 74 20.000% * 0.8794% (0.12 0.12 0.02) = 0.879% Peak 838 (1.70, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.595, support = 4.65, residual support = 21.4: HB2 LEU 73 - HN LYS+ 74 10.000% * 88.7698% (0.64 5.19 24.09) = 88.770% kept HB2 LEU 123 - HN LYS+ 74 10.000% * 4.1804% (0.27 0.58 0.02) = 4.180% kept HG3 PRO 93 - HN LYS+ 74 10.000% * 2.5079% (0.24 0.39 0.02) = 2.508% kept HB3 MET 92 - HN LYS+ 74 10.000% * 2.4355% (0.54 0.17 0.02) = 2.436% kept HB3 LYS+ 99 - HN LYS+ 74 10.000% * 0.8097% (0.32 0.09 0.02) = 0.810% QD LYS+ 99 - HN LYS+ 74 10.000% * 0.3806% (0.71 0.02 0.02) = 0.381% QD LYS+ 106 - HN LYS+ 74 10.000% * 0.3780% (0.70 0.02 0.02) = 0.378% HD2 LYS+ 111 - HN LYS+ 74 10.000% * 0.2467% (0.46 0.02 0.02) = 0.247% QG1 ILE 56 - HN LYS+ 74 10.000% * 0.2159% (0.40 0.02 0.02) = 0.216% QD LYS+ 102 - HN LYS+ 74 10.000% * 0.0755% (0.14 0.02 0.02) = 0.075% Peak 839 (1.82, 8.48, 121.30 ppm): 9 chemical-shift based assignments, quality = 0.454, support = 0.234, residual support = 0.883: HB2 LEU 71 - HN LYS+ 74 11.111% * 41.1031% (0.27 0.46 2.12) = 41.103% kept HG12 ILE 103 - HN LYS+ 74 11.111% * 26.9929% (0.67 0.12 0.02) = 26.993% kept QB LYS+ 102 - HN LYS+ 74 11.111% * 10.0369% (0.37 0.08 0.02) = 10.037% kept HB VAL 41 - HN LYS+ 74 11.111% * 4.7530% (0.71 0.02 0.02) = 4.753% kept QB LYS+ 66 - HN LYS+ 74 11.111% * 4.5972% (0.68 0.02 0.02) = 4.597% kept HG2 PRO 93 - HN LYS+ 74 11.111% * 3.6404% (0.54 0.02 0.02) = 3.640% kept HB3 PRO 52 - HN LYS+ 74 11.111% * 3.4590% (0.51 0.02 0.02) = 3.459% kept HG LEU 123 - HN LYS+ 74 11.111% * 3.4590% (0.51 0.02 0.02) = 3.459% kept QB LYS+ 65 - HN LYS+ 74 11.111% * 1.9584% (0.29 0.02 0.02) = 1.958% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 840 (2.28, 8.95, 120.59 ppm): 9 chemical-shift based assignments, quality = 0.783, support = 3.96, residual support = 20.7: HB3 PHE 72 - HN LEU 73 11.111% * 68.8740% (0.76 5.01 28.73) = 68.874% kept HB2 ASP- 44 - HN LEU 73 11.111% * 28.1370% (0.87 1.80 3.13) = 28.137% kept QG GLN 90 - HN LEU 73 11.111% * 1.7770% (0.69 0.14 0.02) = 1.777% kept QG GLU- 15 - HN LEU 73 11.111% * 0.3403% (0.95 0.02 0.02) = 0.340% QB MET 11 - HN LEU 73 11.111% * 0.3226% (0.90 0.02 0.02) = 0.323% QG GLU- 14 - HN LEU 73 11.111% * 0.3005% (0.84 0.02 0.02) = 0.300% HG12 ILE 119 - HN LEU 73 11.111% * 0.1227% (0.34 0.02 0.02) = 0.123% HG2 MET 92 - HN LEU 73 11.111% * 0.0630% (0.18 0.02 0.02) = 0.063% HG3 GLU- 36 - HN LEU 73 11.111% * 0.0630% (0.18 0.02 0.02) = 0.063% Peak 841 (1.69, 8.95, 120.59 ppm): 11 chemical-shift based assignments, quality = 0.985, support = 5.58, residual support = 119.8: O HB2 LEU 73 - HN LEU 73 9.091% * 99.3783% (0.99 10.0 5.61 120.55) = 99.378% kept HB3 MET 92 - HN LEU 73 9.091% * 0.0994% (0.99 1.0 0.02 0.02) = 0.099% HD2 LYS+ 111 - HN LEU 73 9.091% * 0.0948% (0.95 1.0 0.02 0.15) = 0.095% QD LYS+ 106 - HN LEU 73 9.091% * 0.0899% (0.90 1.0 0.02 0.39) = 0.090% QD LYS+ 99 - HN LEU 73 9.091% * 0.0870% (0.87 1.0 0.02 0.02) = 0.087% HB2 LEU 123 - HN LEU 73 9.091% * 0.0728% (0.73 1.0 0.02 0.02) = 0.073% HG3 PRO 93 - HN LEU 73 9.091% * 0.0689% (0.69 1.0 0.02 0.02) = 0.069% QD LYS+ 102 - HN LEU 73 9.091% * 0.0488% (0.49 1.0 0.02 0.02) = 0.049% QG1 ILE 56 - HN LEU 73 9.091% * 0.0250% (0.25 1.0 0.02 0.34) = 0.025% QD LYS+ 38 - HN LEU 73 9.091% * 0.0176% (0.18 1.0 0.02 0.02) = 0.018% HB3 LYS+ 99 - HN LEU 73 9.091% * 0.0176% (0.18 1.0 0.02 0.02) = 0.018% Peak 842 (1.40, 8.95, 120.59 ppm): 15 chemical-shift based assignments, quality = 0.524, support = 4.54, residual support = 72.1: O HB3 LEU 73 - HN LEU 73 6.667% * 54.9542% (0.41 10.0 5.76 120.55) = 54.954% kept HB3 LYS+ 74 - HN LEU 73 6.667% * 22.6270% (0.87 1.0 3.90 24.09) = 22.627% kept HB VAL 42 - HN LEU 73 6.667% * 11.0847% (0.49 1.0 3.41 1.66) = 11.085% kept HB2 LEU 80 - HN LEU 73 6.667% * 4.9670% (0.69 1.0 1.08 0.02) = 4.967% kept HG12 ILE 19 - HN LEU 73 6.667% * 3.2262% (0.28 1.0 1.74 6.58) = 3.226% kept HB2 LYS+ 112 - HN LEU 73 6.667% * 1.4941% (0.31 1.0 0.72 1.98) = 1.494% kept HG LEU 80 - HN LEU 73 6.667% * 0.7156% (0.20 1.0 0.54 0.02) = 0.716% HD3 LYS+ 121 - HN LEU 73 6.667% * 0.4240% (0.84 1.0 0.08 0.24) = 0.424% QB LEU 98 - HN LEU 73 6.667% * 0.1334% (1.00 1.0 0.02 0.02) = 0.133% QB ALA 12 - HN LEU 73 6.667% * 0.1234% (0.92 1.0 0.02 0.02) = 0.123% HG3 LYS+ 33 - HN LEU 73 6.667% * 0.0757% (0.57 1.0 0.02 0.02) = 0.076% HG3 LYS+ 65 - HN LEU 73 6.667% * 0.0651% (0.49 1.0 0.02 0.02) = 0.065% HG3 LYS+ 102 - HN LEU 73 6.667% * 0.0502% (0.38 1.0 0.02 0.02) = 0.050% HG3 LYS+ 106 - HN LEU 73 6.667% * 0.0298% (0.22 1.0 0.02 0.39) = 0.030% QB ALA 110 - HN LEU 73 6.667% * 0.0298% (0.22 1.0 0.02 0.02) = 0.030% Peak 843 (0.78, 8.95, 120.59 ppm): 7 chemical-shift based assignments, quality = 0.893, support = 4.77, residual support = 75.5: QD2 LEU 73 - HN LEU 73 14.286% * 62.2954% (0.98 6.68 120.55) = 62.295% kept HG LEU 31 - HN LEU 73 14.286% * 16.7694% (1.00 1.77 0.50) = 16.769% kept QD1 ILE 56 - HN LEU 73 14.286% * 8.9781% (0.80 1.18 0.34) = 8.978% kept QG1 VAL 43 - HN LEU 73 14.286% * 8.3025% (0.38 2.32 3.03) = 8.302% kept HG3 LYS+ 121 - HN LEU 73 14.286% * 1.5940% (0.25 0.67 0.24) = 1.594% kept QG1 VAL 41 - HN LEU 73 14.286% * 1.4963% (0.57 0.28 0.02) = 1.496% kept QG2 VAL 18 - HN LEU 73 14.286% * 0.5643% (0.20 0.30 0.20) = 0.564% Peak 844 (0.57, 8.95, 120.59 ppm): 8 chemical-shift based assignments, quality = 0.643, support = 4.11, residual support = 67.3: QD1 LEU 73 - HN LEU 73 12.500% * 53.3997% (0.57 6.22 120.55) = 53.400% kept QD1 LEU 63 - HN LEU 73 12.500% * 21.1389% (0.57 2.46 7.19) = 21.139% kept QD2 LEU 63 - HN LEU 73 12.500% * 19.8381% (1.00 1.31 7.19) = 19.838% kept QG2 VAL 41 - HN LEU 73 12.500% * 2.5540% (0.61 0.28 0.02) = 2.554% kept QD1 LEU 80 - HN LEU 73 12.500% * 1.7210% (0.41 0.28 0.02) = 1.721% kept QD2 LEU 80 - HN LEU 73 12.500% * 0.9320% (0.22 0.28 0.02) = 0.932% QD2 LEU 115 - HN LEU 73 12.500% * 0.2917% (0.25 0.08 0.02) = 0.292% QD2 LEU 98 - HN LEU 73 12.500% * 0.1247% (0.41 0.02 0.02) = 0.125% Peak 845 (0.39, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.678, support = 3.1, residual support = 4.11: QB ALA 64 - HN LEU 73 25.000% * 82.1936% (0.73 3.54 4.67) = 82.194% kept QG1 VAL 42 - HN LEU 73 25.000% * 16.1395% (0.45 1.13 1.66) = 16.140% kept QB ALA 47 - HN LEU 73 25.000% * 1.5550% (0.57 0.09 0.02) = 1.555% kept HG2 LYS+ 112 - HN LEU 73 25.000% * 0.1119% (0.18 0.02 1.98) = 0.112% Peak 846 (0.07, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.643, support = 0.885, residual support = 1.43: QD2 LEU 31 - HN LEU 73 25.000% * 41.9983% (1.00 0.43 0.50) = 41.998% kept QG2 VAL 43 - HN LEU 73 25.000% * 40.2699% (0.25 1.65 3.03) = 40.270% kept QG2 VAL 83 - HN LEU 73 25.000% * 16.8543% (0.73 0.24 0.02) = 16.854% kept QD1 ILE 89 - HN LEU 73 25.000% * 0.8775% (0.45 0.02 0.02) = 0.878% Peak 847 (2.84, 9.36, 127.59 ppm): 4 chemical-shift based assignments, quality = 0.615, support = 4.22, residual support = 72.1: O HB2 PHE 72 - HN PHE 72 25.000% * 79.5879% (0.53 10.0 4.59 80.26) = 79.588% kept HA ALA 64 - HN PHE 72 25.000% * 20.3588% (0.97 1.0 2.79 40.65) = 20.359% kept HB3 ASN 35 - HN PHE 72 25.000% * 0.0299% (0.20 1.0 0.02 0.02) = 0.030% HB3 ASN 69 - HN PHE 72 25.000% * 0.0233% (0.15 1.0 0.02 0.02) = 0.023% Peak 848 (2.28, 9.36, 127.59 ppm): 9 chemical-shift based assignments, quality = 0.755, support = 4.8, residual support = 79.3: O HB3 PHE 72 - HN PHE 72 11.111% * 98.8149% (0.76 10.0 4.86 80.26) = 98.815% kept HB2 ASP- 44 - HN PHE 72 11.111% * 0.6606% (0.87 1.0 0.12 0.02) = 0.661% QG GLU- 15 - HN PHE 72 11.111% * 0.1223% (0.95 1.0 0.02 0.02) = 0.122% QB MET 11 - HN PHE 72 11.111% * 0.1160% (0.90 1.0 0.02 0.02) = 0.116% QG GLU- 14 - HN PHE 72 11.111% * 0.1080% (0.84 1.0 0.02 0.02) = 0.108% QG GLN 90 - HN PHE 72 11.111% * 0.0888% (0.69 1.0 0.02 0.02) = 0.089% HG12 ILE 119 - HN PHE 72 11.111% * 0.0441% (0.34 1.0 0.02 3.04) = 0.044% HG2 MET 92 - HN PHE 72 11.111% * 0.0226% (0.18 1.0 0.02 0.02) = 0.023% HG3 GLU- 36 - HN PHE 72 11.111% * 0.0226% (0.18 1.0 0.02 0.02) = 0.023% Peak 849 (1.24, 9.36, 127.59 ppm): 10 chemical-shift based assignments, quality = 0.962, support = 3.48, residual support = 14.7: HG LEU 71 - HN PHE 72 10.000% * 88.6198% (0.99 3.91 16.44) = 88.620% kept HG2 LYS+ 74 - HN PHE 72 10.000% * 5.8745% (1.00 0.26 1.30) = 5.875% kept HG13 ILE 19 - HN PHE 72 10.000% * 2.2253% (0.95 0.10 1.12) = 2.225% kept QG2 ILE 56 - HN PHE 72 10.000% * 1.7138% (0.22 0.34 0.88) = 1.714% kept HG3 LYS+ 99 - HN PHE 72 10.000% * 0.4579% (1.00 0.02 0.02) = 0.458% QB ALA 91 - HN PHE 72 10.000% * 0.2962% (0.65 0.02 0.02) = 0.296% QG2 THR 39 - HN PHE 72 10.000% * 0.2962% (0.65 0.02 0.02) = 0.296% HG12 ILE 89 - HN PHE 72 10.000% * 0.1882% (0.41 0.02 0.02) = 0.188% HG3 LYS+ 38 - HN PHE 72 10.000% * 0.1718% (0.38 0.02 0.02) = 0.172% HG3 LYS+ 111 - HN PHE 72 10.000% * 0.1562% (0.34 0.02 0.02) = 0.156% Peak 850 (0.96, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.877, support = 3.94, residual support = 13.0: QD2 LEU 71 - HN PHE 72 14.286% * 73.9448% (0.97 5.06 16.44) = 73.945% kept QD1 ILE 103 - HN PHE 72 14.286% * 9.9699% (1.00 0.66 0.19) = 9.970% kept QG2 ILE 103 - HN PHE 72 14.286% * 5.2147% (0.41 0.84 0.19) = 5.215% kept QD1 LEU 67 - HN PHE 72 14.286% * 5.2082% (0.31 1.11 13.78) = 5.208% kept HG3 LYS+ 74 - HN PHE 72 14.286% * 5.0127% (0.53 0.63 1.30) = 5.013% kept QD2 LEU 40 - HN PHE 72 14.286% * 0.3573% (0.28 0.08 0.02) = 0.357% QG2 ILE 119 - HN PHE 72 14.286% * 0.2924% (0.97 0.02 3.04) = 0.292% Peak 852 (2.20, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.971, support = 4.88, residual support = 28.5: HB VAL 70 - HN LEU 71 14.286% * 81.3159% (0.98 5.88 35.06) = 81.316% kept HB2 GLU- 25 - HN LEU 71 14.286% * 10.0923% (0.99 0.72 0.12) = 10.092% kept QG GLN 17 - HN LEU 71 14.286% * 5.5262% (1.00 0.39 0.02) = 5.526% kept HB2 MET 96 - HN LEU 71 14.286% * 2.8748% (0.65 0.31 0.37) = 2.875% kept HB2 LYS+ 38 - HN LEU 71 14.286% * 0.0785% (0.28 0.02 0.02) = 0.079% HG2 GLU- 100 - HN LEU 71 14.286% * 0.0629% (0.22 0.02 0.02) = 0.063% HB3 ASP- 76 - HN LEU 71 14.286% * 0.0494% (0.18 0.02 0.02) = 0.049% Peak 853 (1.81, 8.15, 128.27 ppm): 8 chemical-shift based assignments, quality = 0.961, support = 5.89, residual support = 126.3: O HB2 LEU 71 - HN LEU 71 12.500% * 96.8458% (0.98 10.0 6.05 130.39) = 96.846% kept HB VAL 41 - HN LEU 71 12.500% * 2.5711% (0.45 1.0 1.16 1.35) = 2.571% kept HB3 GLN 17 - HN LEU 71 12.500% * 0.2036% (0.53 1.0 0.08 0.02) = 0.204% QB LYS+ 102 - HN LEU 71 12.500% * 0.0986% (1.00 1.0 0.02 0.02) = 0.099% QB LYS+ 65 - HN LEU 71 12.500% * 0.0979% (0.99 1.0 0.02 0.02) = 0.098% HG2 PRO 93 - HN LEU 71 12.500% * 0.0886% (0.90 1.0 0.02 0.02) = 0.089% QB LYS+ 66 - HN LEU 71 12.500% * 0.0639% (0.65 1.0 0.02 0.02) = 0.064% HG12 ILE 103 - HN LEU 71 12.500% * 0.0305% (0.31 1.0 0.02 0.02) = 0.030% Peak 855 (1.24, 8.15, 128.27 ppm): 10 chemical-shift based assignments, quality = 0.975, support = 4.66, residual support = 103.1: HG LEU 71 - HN LEU 71 10.000% * 78.7405% (0.99 5.70 130.39) = 78.741% kept HG13 ILE 19 - HN LEU 71 10.000% * 13.4116% (0.95 1.02 1.98) = 13.412% kept HG2 LYS+ 74 - HN LEU 71 10.000% * 6.8322% (1.00 0.49 2.12) = 6.832% kept HG3 LYS+ 99 - HN LEU 71 10.000% * 0.2787% (1.00 0.02 0.02) = 0.279% QB ALA 91 - HN LEU 71 10.000% * 0.1803% (0.65 0.02 0.02) = 0.180% QG2 THR 39 - HN LEU 71 10.000% * 0.1803% (0.65 0.02 0.02) = 0.180% HG12 ILE 89 - HN LEU 71 10.000% * 0.1146% (0.41 0.02 0.02) = 0.115% HG3 LYS+ 38 - HN LEU 71 10.000% * 0.1046% (0.38 0.02 0.02) = 0.105% HG3 LYS+ 111 - HN LEU 71 10.000% * 0.0951% (0.34 0.02 0.02) = 0.095% QG2 ILE 56 - HN LEU 71 10.000% * 0.0621% (0.22 0.02 0.02) = 0.062% Peak 856 (0.86, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.901, support = 5.46, residual support = 73.0: QG1 VAL 70 - HN LEU 71 14.286% * 44.9329% (0.98 5.65 35.06) = 44.933% kept QD1 LEU 71 - HN LEU 71 14.286% * 43.9226% (0.84 6.48 130.39) = 43.923% kept QG1 VAL 18 - HN LEU 71 14.286% * 7.5526% (1.00 0.93 0.10) = 7.553% kept HB3 LEU 63 - HN LEU 71 14.286% * 2.5936% (0.69 0.47 0.02) = 2.594% kept QD1 LEU 123 - HN LEU 71 14.286% * 0.8871% (0.84 0.13 0.02) = 0.887% HB3 LEU 104 - HN LEU 71 14.286% * 0.0790% (0.49 0.02 0.02) = 0.079% QG1 VAL 108 - HN LEU 71 14.286% * 0.0321% (0.20 0.02 0.02) = 0.032% Peak 857 (0.19, 8.15, 128.27 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 6.24, residual support = 35.1: QG2 VAL 70 - HN LEU 71 100.000% *100.0000% (0.73 6.24 35.06) = 100.000% kept Peak 858 (2.19, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.752, support = 4.49, residual support = 68.6: O HB VAL 70 - HN VAL 70 16.667% * 96.9848% (0.76 10.0 4.61 70.77) = 96.985% kept HB2 LYS+ 38 - HN VAL 70 16.667% * 1.6522% (0.57 1.0 0.46 0.02) = 1.652% kept HG3 GLU- 29 - HN VAL 70 16.667% * 1.0965% (0.18 1.0 0.99 0.02) = 1.097% kept HB2 GLU- 25 - HN VAL 70 16.667% * 0.1171% (0.92 1.0 0.02 0.02) = 0.117% QG GLN 17 - HN VAL 70 16.667% * 0.1060% (0.84 1.0 0.02 0.24) = 0.106% HB2 MET 96 - HN VAL 70 16.667% * 0.0433% (0.34 1.0 0.02 0.02) = 0.043% Peak 859 (1.44, 7.98, 124.64 ppm): 11 chemical-shift based assignments, quality = 0.806, support = 0.709, residual support = 7.57: HG LEU 73 - HN VAL 70 9.091% * 44.4126% (0.99 0.97 2.53) = 44.413% kept HG LEU 40 - HN VAL 70 9.091% * 23.2880% (0.61 0.83 27.54) = 23.288% kept HB3 LEU 67 - HN VAL 70 9.091% * 12.5962% (0.87 0.31 0.02) = 12.596% kept HB3 LEU 115 - HN VAL 70 9.091% * 10.4208% (0.61 0.37 0.13) = 10.421% kept QG LYS+ 66 - HN VAL 70 9.091% * 4.5011% (0.98 0.10 0.02) = 4.501% kept HG12 ILE 19 - HN VAL 70 9.091% * 1.8522% (0.41 0.10 0.92) = 1.852% kept HG2 LYS+ 102 - HN VAL 70 9.091% * 0.8736% (0.95 0.02 0.02) = 0.874% QB ALA 61 - HN VAL 70 9.091% * 0.6706% (0.73 0.02 0.02) = 0.671% HG LEU 80 - HN VAL 70 9.091% * 0.4859% (0.53 0.02 0.02) = 0.486% QB ALA 110 - HN VAL 70 9.091% * 0.4495% (0.49 0.02 0.02) = 0.450% HG LEU 67 - HN VAL 70 9.091% * 0.4495% (0.49 0.02 0.02) = 0.450% Peak 860 (0.86, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.942, support = 4.18, residual support = 51.3: QG1 VAL 70 - HN VAL 70 16.667% * 52.1100% (0.92 5.06 70.77) = 52.110% kept QD1 LEU 71 - HN VAL 70 16.667% * 40.9967% (1.00 3.67 35.06) = 40.997% kept QG1 VAL 18 - HN VAL 70 16.667% * 6.0914% (0.84 0.65 0.26) = 6.091% kept HB3 LEU 63 - HN VAL 70 16.667% * 0.3921% (0.34 0.10 0.02) = 0.392% QD1 LEU 123 - HN VAL 70 16.667% * 0.2233% (1.00 0.02 0.02) = 0.223% HB3 LEU 104 - HN VAL 70 16.667% * 0.1865% (0.84 0.02 0.02) = 0.187% Peak 861 (0.18, 7.98, 124.64 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.35, residual support = 70.8: QG2 VAL 70 - HN VAL 70 100.000% *100.0000% (0.98 4.35 70.77) = 100.000% kept Peak 862 (2.90, 6.66, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.549, support = 2.87, residual support = 56.3: O HB2 ASN 69 - HD22 ASN 69 16.667% * 99.7633% (0.55 10.0 2.88 56.41) = 99.763% kept HB2 ASP- 76 - HD22 ASN 69 16.667% * 0.1018% (0.56 1.0 0.02 0.02) = 0.102% HB2 ASP- 78 - HD22 ASN 69 16.667% * 0.0739% (0.41 1.0 0.02 0.02) = 0.074% QE LYS+ 33 - HD22 ASN 69 16.667% * 0.0227% (0.12 1.0 0.02 0.02) = 0.023% QE LYS+ 66 - HD22 ASN 69 16.667% * 0.0227% (0.12 1.0 0.02 0.19) = 0.023% HB2 ASN 28 - HD22 ASN 69 16.667% * 0.0157% (0.09 1.0 0.02 0.02) = 0.016% Peak 863 (0.86, 6.66, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.535, support = 2.17, residual support = 11.8: QG1 VAL 70 - HD22 ASN 69 16.667% * 66.2183% (0.56 2.94 17.64) = 66.218% kept QG1 VAL 18 - HD22 ASN 69 16.667% * 18.5426% (0.54 0.85 0.61) = 18.543% kept QD1 LEU 71 - HD22 ASN 69 16.667% * 9.0729% (0.53 0.42 0.14) = 9.073% kept HB3 LEU 63 - HD22 ASN 69 16.667% * 5.4464% (0.30 0.46 0.02) = 5.446% kept QD1 LEU 123 - HD22 ASN 69 16.667% * 0.4275% (0.53 0.02 0.02) = 0.427% HB3 LEU 104 - HD22 ASN 69 16.667% * 0.2923% (0.36 0.02 0.02) = 0.292% Peak 864 (4.99, 8.82, 114.58 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 3.02, residual support = 3.02: HA LEU 67 - HN ASN 69 100.000% *100.0000% (0.92 3.02 3.02) = 100.000% kept Peak 865 (3.74, 8.82, 114.58 ppm): 4 chemical-shift based assignments, quality = 0.794, support = 5.78, residual support = 23.2: HD2 PRO 68 - HN ASN 69 25.000% * 99.1637% (0.80 5.83 23.38) = 99.164% kept HA ALA 61 - HN ASN 69 25.000% * 0.4019% (0.95 0.02 0.02) = 0.402% HD3 PRO 58 - HN ASN 69 25.000% * 0.2749% (0.65 0.02 0.02) = 0.275% HA VAL 75 - HN ASN 69 25.000% * 0.1595% (0.38 0.02 0.02) = 0.159% Peak 866 (3.33, 8.82, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 5.28, residual support = 21.7: HD3 PRO 68 - HN ASN 69 16.667% * 92.6524% (0.99 5.67 23.38) = 92.652% kept HB3 CYS 53 - HN ASN 69 16.667% * 6.1449% (0.97 0.39 0.26) = 6.145% kept HD3 PRO 93 - HN ASN 69 16.667% * 0.3287% (1.00 0.02 0.02) = 0.329% QB PHE 55 - HN ASN 69 16.667% * 0.3180% (0.97 0.02 0.02) = 0.318% HD2 ARG+ 54 - HN ASN 69 16.667% * 0.3041% (0.92 0.02 0.02) = 0.304% HB2 PHE 59 - HN ASN 69 16.667% * 0.2518% (0.76 0.02 0.02) = 0.252% Peak 867 (2.86, 8.82, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.864, support = 0.213, residual support = 0.168: QE LYS+ 66 - HN ASN 69 33.333% * 88.7138% (0.87 0.24 0.19) = 88.714% kept HB3 ASN 35 - HN ASN 69 33.333% * 8.6243% (1.00 0.02 0.02) = 8.624% kept HA ALA 64 - HN ASN 69 33.333% * 2.6619% (0.31 0.02 0.02) = 2.662% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 868 (2.17, 8.82, 114.58 ppm): 9 chemical-shift based assignments, quality = 0.501, support = 1.8, residual support = 7.57: HB VAL 70 - HN ASN 69 11.111% * 42.8361% (0.15 3.79 17.64) = 42.836% kept HB2 LYS+ 38 - HN ASN 69 11.111% * 27.6368% (0.99 0.38 0.02) = 27.637% kept HG3 GLU- 29 - HN ASN 69 11.111% * 14.6722% (0.80 0.25 0.02) = 14.672% kept HB3 GLU- 29 - HN ASN 69 11.111% * 8.8991% (0.41 0.30 0.02) = 8.899% kept HB3 GLU- 79 - HN ASN 69 11.111% * 3.2097% (0.14 0.32 0.22) = 3.210% kept QG GLN 17 - HN ASN 69 11.111% * 1.1937% (0.20 0.08 0.02) = 1.194% kept HB2 GLN 90 - HN ASN 69 11.111% * 0.8885% (0.61 0.02 0.02) = 0.889% HB2 GLU- 25 - HN ASN 69 11.111% * 0.4073% (0.28 0.02 0.02) = 0.407% QB GLU- 36 - HN ASN 69 11.111% * 0.2566% (0.18 0.02 0.02) = 0.257% Peak 869 (2.03, 8.82, 114.58 ppm): 14 chemical-shift based assignments, quality = 0.954, support = 3.71, residual support = 23.2: O HB3 PRO 68 - HN ASN 69 7.143% * 95.7830% (0.99 10.0 3.66 23.38) = 95.783% kept HG2 PRO 68 - HN ASN 69 7.143% * 3.5944% (0.14 1.0 5.50 23.38) = 3.594% kept HG3 GLN 30 - HN ASN 69 7.143% * 0.0838% (0.87 1.0 0.02 0.02) = 0.084% HB2 LYS+ 111 - HN ASN 69 7.143% * 0.0774% (0.80 1.0 0.02 0.02) = 0.077% HB2 GLN 17 - HN ASN 69 7.143% * 0.0702% (0.73 1.0 0.02 0.02) = 0.070% QB GLU- 15 - HN ASN 69 7.143% * 0.0702% (0.73 1.0 0.02 0.02) = 0.070% HB3 GLU- 100 - HN ASN 69 7.143% * 0.0625% (0.65 1.0 0.02 0.02) = 0.063% HB2 GLN 30 - HN ASN 69 7.143% * 0.0547% (0.57 1.0 0.02 0.02) = 0.055% HB ILE 119 - HN ASN 69 7.143% * 0.0547% (0.57 1.0 0.02 0.02) = 0.055% HB3 GLU- 25 - HN ASN 69 7.143% * 0.0508% (0.53 1.0 0.02 0.02) = 0.051% HB VAL 108 - HN ASN 69 7.143% * 0.0330% (0.34 1.0 0.02 0.02) = 0.033% HB2 ARG+ 54 - HN ASN 69 7.143% * 0.0269% (0.28 1.0 0.02 0.02) = 0.027% QB GLU- 114 - HN ASN 69 7.143% * 0.0215% (0.22 1.0 0.02 0.02) = 0.022% HB ILE 19 - HN ASN 69 7.143% * 0.0169% (0.18 1.0 0.02 0.02) = 0.017% Peak 870 (1.88, 8.82, 114.58 ppm): 13 chemical-shift based assignments, quality = 0.481, support = 3.6, residual support = 16.8: HG3 PRO 68 - HN ASN 69 7.692% * 71.8563% (0.38 4.88 23.38) = 71.856% kept HB3 LYS+ 38 - HN ASN 69 7.692% * 17.7752% (0.95 0.48 0.02) = 17.775% kept HB3 GLN 30 - HN ASN 69 7.692% * 5.4242% (0.80 0.17 0.02) = 5.424% kept HB ILE 56 - HN ASN 69 7.692% * 0.7834% (1.00 0.02 0.02) = 0.783% QB LYS+ 106 - HN ASN 69 7.692% * 0.6287% (0.80 0.02 0.02) = 0.629% QB LYS+ 81 - HN ASN 69 7.692% * 0.6000% (0.76 0.02 0.02) = 0.600% HB3 GLN 90 - HN ASN 69 7.692% * 0.5393% (0.69 0.02 0.02) = 0.539% HB2 MET 92 - HN ASN 69 7.692% * 0.5079% (0.65 0.02 0.02) = 0.508% QB LYS+ 33 - HN ASN 69 7.692% * 0.4762% (0.61 0.02 0.02) = 0.476% HB3 ASP- 105 - HN ASN 69 7.692% * 0.3822% (0.49 0.02 0.02) = 0.382% HG2 ARG+ 54 - HN ASN 69 7.692% * 0.3520% (0.45 0.02 0.02) = 0.352% HB3 PRO 58 - HN ASN 69 7.692% * 0.3520% (0.45 0.02 0.02) = 0.352% HB ILE 103 - HN ASN 69 7.692% * 0.3228% (0.41 0.02 0.02) = 0.323% Peak 871 (0.87, 8.82, 114.58 ppm): 7 chemical-shift based assignments, quality = 0.702, support = 3.15, residual support = 12.8: QG1 VAL 70 - HN ASN 69 14.286% * 72.0716% (0.73 4.02 17.64) = 72.072% kept QD1 LEU 71 - HN ASN 69 14.286% * 16.5407% (0.49 1.38 0.14) = 16.541% kept HB3 LEU 63 - HN ASN 69 14.286% * 6.0366% (0.97 0.25 0.02) = 6.037% kept QG1 VAL 18 - HN ASN 69 14.286% * 4.7723% (0.84 0.23 0.61) = 4.772% kept QG1 VAL 108 - HN ASN 69 14.286% * 0.2406% (0.49 0.02 0.02) = 0.241% QD1 LEU 123 - HN ASN 69 14.286% * 0.2406% (0.49 0.02 0.02) = 0.241% HB3 LEU 104 - HN ASN 69 14.286% * 0.0978% (0.20 0.02 0.02) = 0.098% Peak 872 (3.75, 7.34, 119.88 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.93, residual support = 16.3: HD2 PRO 68 - HN LEU 67 12.500% * 96.6292% (1.00 4.01 16.44) = 96.629% kept HA VAL 24 - HE3 TRP 27 12.500% * 2.4528% (0.04 2.37 16.83) = 2.453% kept HA ALA 61 - HN LEU 67 12.500% * 0.4662% (0.97 0.02 0.02) = 0.466% HA VAL 24 - HN LEU 67 12.500% * 0.1648% (0.34 0.02 0.02) = 0.165% HD3 PRO 58 - HN LEU 67 12.500% * 0.1491% (0.31 0.02 0.02) = 0.149% HD2 PRO 68 - HE3 TRP 27 12.500% * 0.0606% (0.13 0.02 0.02) = 0.061% HA ALA 61 - HE3 TRP 27 12.500% * 0.0586% (0.12 0.02 0.02) = 0.059% HD3 PRO 58 - HE3 TRP 27 12.500% * 0.0187% (0.04 0.02 0.02) = 0.019% Peak 873 (3.34, 7.34, 119.88 ppm): 12 chemical-shift based assignments, quality = 0.758, support = 3.0, residual support = 12.5: HD3 PRO 68 - HN LEU 67 8.333% * 75.8738% (0.76 3.70 16.44) = 75.874% kept HD3 PRO 93 - HN LEU 67 8.333% * 20.0815% (0.80 0.94 0.02) = 20.081% kept QB PHE 55 - HN LEU 67 8.333% * 2.4827% (0.69 0.13 0.42) = 2.483% kept HD2 ARG+ 54 - HN LEU 67 8.333% * 0.5254% (0.98 0.02 0.12) = 0.525% HB3 CYS 53 - HN LEU 67 8.333% * 0.5071% (0.95 0.02 0.02) = 0.507% HB2 PHE 59 - HN LEU 67 8.333% * 0.2204% (0.41 0.02 0.02) = 0.220% HD2 ARG+ 54 - HE3 TRP 27 8.333% * 0.0660% (0.12 0.02 0.02) = 0.066% HB3 CYS 53 - HE3 TRP 27 8.333% * 0.0637% (0.12 0.02 0.02) = 0.064% HD3 PRO 93 - HE3 TRP 27 8.333% * 0.0540% (0.10 0.02 0.02) = 0.054% HD3 PRO 68 - HE3 TRP 27 8.333% * 0.0515% (0.10 0.02 0.02) = 0.051% QB PHE 55 - HE3 TRP 27 8.333% * 0.0463% (0.09 0.02 0.02) = 0.046% HB2 PHE 59 - HE3 TRP 27 8.333% * 0.0277% (0.05 0.02 0.02) = 0.028% Peak 874 (2.85, 7.34, 119.88 ppm): 6 chemical-shift based assignments, quality = 0.55, support = 3.64, residual support = 12.6: QE LYS+ 66 - HN LEU 67 16.667% * 76.6274% (0.53 4.43 16.05) = 76.627% kept HA ALA 64 - HN LEU 67 16.667% * 22.6575% (0.65 1.07 1.20) = 22.658% kept HB3 ASN 35 - HN LEU 67 16.667% * 0.5491% (0.84 0.02 0.02) = 0.549% HB3 ASN 35 - HE3 TRP 27 16.667% * 0.0690% (0.10 0.02 0.02) = 0.069% HA ALA 64 - HE3 TRP 27 16.667% * 0.0535% (0.08 0.02 0.02) = 0.053% QE LYS+ 66 - HE3 TRP 27 16.667% * 0.0435% (0.07 0.02 0.02) = 0.043% Peak 875 (1.98, 7.34, 119.88 ppm): 18 chemical-shift based assignments, quality = 0.609, support = 4.43, residual support = 45.5: O HB2 LEU 67 - HN LEU 67 5.556% * 85.2657% (0.61 10.0 4.68 50.64) = 85.266% kept HG2 PRO 68 - HN LEU 67 5.556% * 14.1334% (0.65 1.0 3.11 16.44) = 14.133% kept HG3 PRO 58 - HN LEU 67 5.556% * 0.1357% (0.97 1.0 0.02 0.02) = 0.136% HB2 LEU 115 - HN LEU 67 5.556% * 0.1330% (0.95 1.0 0.02 0.02) = 0.133% HB ILE 19 - HN LEU 67 5.556% * 0.0796% (0.57 1.0 0.02 0.02) = 0.080% QB GLU- 114 - HN LEU 67 5.556% * 0.0684% (0.49 1.0 0.02 0.02) = 0.068% HB VAL 18 - HN LEU 67 5.556% * 0.0480% (0.34 1.0 0.02 0.02) = 0.048% HB3 GLU- 25 - HN LEU 67 5.556% * 0.0278% (0.20 1.0 0.02 0.02) = 0.028% HB3 ARG+ 54 - HN LEU 67 5.556% * 0.0217% (0.15 1.0 0.02 0.12) = 0.022% HG3 PRO 58 - HE3 TRP 27 5.556% * 0.0171% (0.12 1.0 0.02 0.02) = 0.017% HB2 LEU 115 - HE3 TRP 27 5.556% * 0.0167% (0.12 1.0 0.02 6.24) = 0.017% HG2 PRO 68 - HE3 TRP 27 5.556% * 0.0114% (0.08 1.0 0.02 0.02) = 0.011% HB2 LEU 67 - HE3 TRP 27 5.556% * 0.0107% (0.08 1.0 0.02 0.02) = 0.011% HB ILE 19 - HE3 TRP 27 5.556% * 0.0100% (0.07 1.0 0.02 0.02) = 0.010% QB GLU- 114 - HE3 TRP 27 5.556% * 0.0086% (0.06 1.0 0.02 0.02) = 0.009% HB VAL 18 - HE3 TRP 27 5.556% * 0.0060% (0.04 1.0 0.02 0.02) = 0.006% HB3 GLU- 25 - HE3 TRP 27 5.556% * 0.0035% (0.02 1.0 0.02 1.57) = 0.003% HB3 ARG+ 54 - HE3 TRP 27 5.556% * 0.0027% (0.02 1.0 0.02 0.02) = 0.003% Peak 876 (1.82, 7.34, 119.88 ppm): 20 chemical-shift based assignments, quality = 0.889, support = 3.72, residual support = 12.2: QB LYS+ 66 - HN LEU 67 5.000% * 75.7995% (0.95 4.52 16.05) = 75.799% kept QB LYS+ 65 - HN LEU 67 5.000% * 19.9713% (0.76 1.47 0.17) = 19.971% kept HB VAL 41 - HN LEU 67 5.000% * 2.4379% (0.80 0.17 0.02) = 2.438% kept HG2 PRO 93 - HN LEU 67 5.000% * 0.3516% (0.99 0.02 0.02) = 0.352% QB LYS+ 102 - HN LEU 67 5.000% * 0.3077% (0.87 0.02 0.02) = 0.308% HB2 LEU 71 - HN LEU 67 5.000% * 0.2576% (0.73 0.02 0.02) = 0.258% HG12 ILE 103 - HN LEU 67 5.000% * 0.2295% (0.65 0.02 0.02) = 0.230% HG LEU 123 - HN LEU 67 5.000% * 0.1332% (0.38 0.02 0.02) = 0.133% HB3 PRO 52 - HN LEU 67 5.000% * 0.1332% (0.38 0.02 0.02) = 0.133% HB3 GLN 17 - HN LEU 67 5.000% * 0.0790% (0.22 0.02 0.02) = 0.079% HG2 PRO 93 - HE3 TRP 27 5.000% * 0.0442% (0.12 0.02 0.02) = 0.044% QB LYS+ 66 - HE3 TRP 27 5.000% * 0.0422% (0.12 0.02 0.02) = 0.042% QB LYS+ 102 - HE3 TRP 27 5.000% * 0.0387% (0.11 0.02 0.02) = 0.039% HB VAL 41 - HE3 TRP 27 5.000% * 0.0357% (0.10 0.02 0.64) = 0.036% QB LYS+ 65 - HE3 TRP 27 5.000% * 0.0341% (0.10 0.02 0.02) = 0.034% HB2 LEU 71 - HE3 TRP 27 5.000% * 0.0324% (0.09 0.02 0.02) = 0.032% HG12 ILE 103 - HE3 TRP 27 5.000% * 0.0289% (0.08 0.02 0.02) = 0.029% HG LEU 123 - HE3 TRP 27 5.000% * 0.0167% (0.05 0.02 0.02) = 0.017% HB3 PRO 52 - HE3 TRP 27 5.000% * 0.0167% (0.05 0.02 0.02) = 0.017% HB3 GLN 17 - HE3 TRP 27 5.000% * 0.0099% (0.03 0.02 0.02) = 0.010% Peak 877 (1.46, 7.34, 119.88 ppm): 22 chemical-shift based assignments, quality = 0.593, support = 4.77, residual support = 43.8: HG LEU 67 - HN LEU 67 4.545% * 43.3197% (1.00 1.0 5.68 50.64) = 43.320% kept O HB3 LEU 67 - HN LEU 67 4.545% * 38.1114% (0.25 10.0 3.96 50.64) = 38.111% kept QG LYS+ 66 - HN LEU 67 4.545% * 15.6209% (0.41 1.0 4.97 16.05) = 15.621% kept HB3 LEU 115 - HE3 TRP 27 4.545% * 1.5864% (0.12 1.0 1.67 6.24) = 1.586% kept HG LEU 115 - HN LEU 67 4.545% * 0.5433% (0.69 1.0 0.10 0.02) = 0.543% HG LEU 40 - HN LEU 67 4.545% * 0.1515% (0.99 1.0 0.02 0.02) = 0.151% HB3 LEU 115 - HN LEU 67 4.545% * 0.1515% (0.99 1.0 0.02 0.02) = 0.151% HG2 LYS+ 102 - HN LEU 67 4.545% * 0.1110% (0.73 1.0 0.02 0.02) = 0.111% QB ALA 120 - HN LEU 67 4.545% * 0.1050% (0.69 1.0 0.02 0.02) = 0.105% HG LEU 73 - HN LEU 67 4.545% * 0.0927% (0.61 1.0 0.02 0.02) = 0.093% HB3 LEU 40 - HN LEU 67 4.545% * 0.0685% (0.45 1.0 0.02 0.02) = 0.069% QB ALA 61 - HN LEU 67 4.545% * 0.0236% (0.15 1.0 0.02 0.02) = 0.024% HG LEU 67 - HE3 TRP 27 4.545% * 0.0192% (0.13 1.0 0.02 0.02) = 0.019% HG LEU 40 - HE3 TRP 27 4.545% * 0.0190% (0.12 1.0 0.02 0.02) = 0.019% HG2 LYS+ 102 - HE3 TRP 27 4.545% * 0.0140% (0.09 1.0 0.02 0.02) = 0.014% QB ALA 120 - HE3 TRP 27 4.545% * 0.0132% (0.09 1.0 0.02 0.02) = 0.013% HG LEU 115 - HE3 TRP 27 4.545% * 0.0132% (0.09 1.0 0.02 6.24) = 0.013% HG LEU 73 - HE3 TRP 27 4.545% * 0.0117% (0.08 1.0 0.02 3.00) = 0.012% HB3 LEU 40 - HE3 TRP 27 4.545% * 0.0086% (0.06 1.0 0.02 0.02) = 0.009% QG LYS+ 66 - HE3 TRP 27 4.545% * 0.0079% (0.05 1.0 0.02 0.02) = 0.008% HB3 LEU 67 - HE3 TRP 27 4.545% * 0.0048% (0.03 1.0 0.02 0.02) = 0.005% QB ALA 61 - HE3 TRP 27 4.545% * 0.0030% (0.02 1.0 0.02 0.02) = 0.003% Peak 878 (0.96, 7.34, 119.88 ppm): 14 chemical-shift based assignments, quality = 0.326, support = 3.48, residual support = 45.8: QD1 LEU 67 - HN LEU 67 7.143% * 90.4623% (0.31 3.83 50.64) = 90.462% kept QD1 ILE 103 - HE3 TRP 27 7.143% * 2.5405% (0.13 0.27 0.02) = 2.541% kept QD1 ILE 103 - HN LEU 67 7.143% * 1.5253% (1.00 0.02 0.02) = 1.525% kept QD2 LEU 71 - HN LEU 67 7.143% * 1.4753% (0.97 0.02 0.02) = 1.475% kept QG2 ILE 119 - HN LEU 67 7.143% * 1.4753% (0.97 0.02 0.02) = 1.475% kept HG3 LYS+ 74 - HN LEU 67 7.143% * 0.8043% (0.53 0.02 0.02) = 0.804% QG2 ILE 103 - HN LEU 67 7.143% * 0.6284% (0.41 0.02 0.02) = 0.628% QD2 LEU 40 - HN LEU 67 7.143% * 0.4250% (0.28 0.02 0.02) = 0.425% QG2 ILE 119 - HE3 TRP 27 7.143% * 0.1854% (0.12 0.02 1.10) = 0.185% QD2 LEU 71 - HE3 TRP 27 7.143% * 0.1854% (0.12 0.02 0.02) = 0.185% HG3 LYS+ 74 - HE3 TRP 27 7.143% * 0.1011% (0.07 0.02 0.14) = 0.101% QG2 ILE 103 - HE3 TRP 27 7.143% * 0.0790% (0.05 0.02 0.02) = 0.079% QD1 LEU 67 - HE3 TRP 27 7.143% * 0.0593% (0.04 0.02 0.02) = 0.059% QD2 LEU 40 - HE3 TRP 27 7.143% * 0.0534% (0.03 0.02 0.02) = 0.053% Peak 879 (3.95, 7.27, 117.25 ppm): 9 chemical-shift based assignments, quality = 0.6, support = 5.39, residual support = 32.4: O HA LYS+ 65 - HN LYS+ 66 11.111% * 98.9277% (0.61 10.0 5.45 32.74) = 98.928% kept QB SER 48 - HN LYS+ 66 11.111% * 0.1617% (0.99 1.0 0.02 0.02) = 0.162% HA ALA 120 - HN LYS+ 66 11.111% * 0.1574% (0.97 1.0 0.02 0.02) = 0.157% HB THR 94 - HN LYS+ 66 11.111% * 0.1543% (0.95 1.0 0.02 0.02) = 0.154% HA LYS+ 121 - HN LYS+ 66 11.111% * 0.1463% (0.90 1.0 0.02 0.02) = 0.146% HA2 GLY 51 - HN LYS+ 66 11.111% * 0.1362% (0.84 1.0 0.02 0.02) = 0.136% HA2 GLY 16 - HN LYS+ 66 11.111% * 0.1120% (0.69 1.0 0.02 0.02) = 0.112% QB SER 85 - HN LYS+ 66 11.111% * 0.1120% (0.69 1.0 0.02 0.02) = 0.112% QB SER 117 - HN LYS+ 66 11.111% * 0.0923% (0.57 1.0 0.02 0.02) = 0.092% Peak 880 (3.50, 7.27, 117.25 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 2.04, residual support = 3.35: HA LEU 63 - HN LYS+ 66 33.333% * 98.9013% (0.99 2.06 3.38) = 98.901% kept HB2 HIS 22 - HN LYS+ 66 33.333% * 0.6648% (0.69 0.02 0.02) = 0.665% HA2 GLY 101 - HN LYS+ 66 33.333% * 0.4339% (0.45 0.02 0.02) = 0.434% Peak 881 (2.85, 7.27, 117.25 ppm): 4 chemical-shift based assignments, quality = 0.749, support = 4.21, residual support = 28.8: HA ALA 64 - HN LYS+ 66 25.000% * 72.8867% (0.95 3.83 7.35) = 72.887% kept QE LYS+ 66 - HN LYS+ 66 25.000% * 25.0957% (0.22 5.60 93.36) = 25.096% kept HB2 PHE 72 - HN LYS+ 66 25.000% * 1.8218% (0.22 0.41 1.14) = 1.822% kept HB3 ASN 35 - HN LYS+ 66 25.000% * 0.1958% (0.49 0.02 0.02) = 0.196% Peak 882 (1.81, 7.27, 117.25 ppm): 8 chemical-shift based assignments, quality = 0.744, support = 4.91, residual support = 71.2: O QB LYS+ 66 - HN LYS+ 66 12.500% * 66.2364% (0.65 10.0 4.94 93.36) = 66.236% kept QB LYS+ 65 - HN LYS+ 66 12.500% * 28.6670% (0.99 1.0 5.65 32.74) = 28.667% kept HG2 PRO 93 - HN LYS+ 66 12.500% * 2.9748% (0.90 1.0 0.65 0.02) = 2.975% kept HB VAL 41 - HN LYS+ 66 12.500% * 1.0462% (0.45 1.0 0.46 0.37) = 1.046% kept HB2 LEU 71 - HN LYS+ 66 12.500% * 0.8879% (0.98 1.0 0.18 0.02) = 0.888% QB LYS+ 102 - HN LYS+ 66 12.500% * 0.1022% (1.00 1.0 0.02 0.02) = 0.102% HB3 GLN 17 - HN LYS+ 66 12.500% * 0.0539% (0.53 1.0 0.02 0.02) = 0.054% HG12 ILE 103 - HN LYS+ 66 12.500% * 0.0316% (0.31 1.0 0.02 0.02) = 0.032% Peak 883 (1.47, 7.27, 117.25 ppm): 10 chemical-shift based assignments, quality = 0.776, support = 2.24, residual support = 15.2: HG LEU 67 - HN LYS+ 66 10.000% * 33.2803% (0.87 2.68 16.05) = 33.280% kept HG LEU 115 - HN LYS+ 66 10.000% * 23.6677% (0.97 1.72 0.59) = 23.668% kept HB3 LEU 115 - HN LYS+ 66 10.000% * 21.1959% (0.76 1.94 0.59) = 21.196% kept QG LYS+ 66 - HN LYS+ 66 10.000% * 10.2509% (0.15 4.65 93.36) = 10.251% kept HG LEU 40 - HN LYS+ 66 10.000% * 6.0410% (0.76 0.55 0.02) = 6.041% kept HB3 LEU 40 - HN LYS+ 66 10.000% * 4.4210% (0.80 0.39 0.02) = 4.421% kept HG LEU 73 - HN LYS+ 66 10.000% * 0.7034% (0.28 0.18 0.02) = 0.703% QB ALA 120 - HN LYS+ 66 10.000% * 0.2759% (0.97 0.02 0.02) = 0.276% HG2 LYS+ 102 - HN LYS+ 66 10.000% * 0.1073% (0.38 0.02 0.02) = 0.107% HB2 LYS+ 74 - HN LYS+ 66 10.000% * 0.0566% (0.20 0.02 0.02) = 0.057% Peak 884 (0.40, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.44, residual support = 7.35: QB ALA 64 - HN LYS+ 66 100.000% *100.0000% (0.95 3.44 7.35) = 100.000% kept Peak 885 (3.96, 6.90, 114.80 ppm): 12 chemical-shift based assignments, quality = 0.63, support = 5.34, residual support = 113.2: O HA LYS+ 65 - HN LYS+ 65 8.333% * 97.2165% (0.64 10.0 5.47 116.45) = 97.217% kept HB THR 94 - HN LYS+ 65 8.333% * 2.1877% (0.45 1.0 0.64 0.02) = 2.188% kept HA2 GLY 16 - HN LYS+ 65 8.333% * 0.1016% (0.67 1.0 0.02 0.02) = 0.102% QB SER 85 - HN LYS+ 65 8.333% * 0.1016% (0.67 1.0 0.02 0.02) = 0.102% HA ALA 120 - HN LYS+ 65 8.333% * 0.0996% (0.65 1.0 0.02 0.02) = 0.100% QB SER 48 - HN LYS+ 65 8.333% * 0.0805% (0.53 1.0 0.02 0.02) = 0.080% HA LYS+ 121 - HN LYS+ 65 8.333% * 0.0596% (0.39 1.0 0.02 0.02) = 0.060% HA2 GLY 51 - HN LYS+ 65 8.333% * 0.0513% (0.34 1.0 0.02 0.02) = 0.051% HD2 PRO 52 - HN LYS+ 65 8.333% * 0.0359% (0.24 1.0 0.02 0.02) = 0.036% QB SER 117 - HN LYS+ 65 8.333% * 0.0263% (0.17 1.0 0.02 0.02) = 0.026% HA GLN 32 - HN LYS+ 65 8.333% * 0.0208% (0.14 1.0 0.02 0.02) = 0.021% HA ALA 88 - HN LYS+ 65 8.333% * 0.0184% (0.12 1.0 0.02 0.02) = 0.018% Peak 886 (2.85, 6.90, 114.80 ppm): 4 chemical-shift based assignments, quality = 0.626, support = 4.59, residual support = 25.3: O HA ALA 64 - HN LYS+ 65 25.000% * 94.8108% (0.65 10.0 4.66 25.24) = 94.811% kept QE LYS+ 66 - HN LYS+ 65 25.000% * 4.3036% (0.15 1.0 3.86 32.74) = 4.304% kept HB2 PHE 72 - HN LYS+ 65 25.000% * 0.8368% (0.15 1.0 0.75 0.02) = 0.837% HB3 ASN 35 - HN LYS+ 65 25.000% * 0.0488% (0.34 1.0 0.02 0.02) = 0.049% Peak 887 (1.82, 6.90, 114.80 ppm): 10 chemical-shift based assignments, quality = 0.567, support = 5.23, residual support = 85.3: O QB LYS+ 65 - HN LYS+ 65 10.000% * 68.0684% (0.53 10.0 6.16 116.45) = 68.068% kept QB LYS+ 66 - HN LYS+ 65 10.000% * 17.0763% (0.65 1.0 4.05 32.74) = 17.076% kept HG2 PRO 93 - HN LYS+ 65 10.000% * 12.0832% (0.68 1.0 2.74 3.74) = 12.083% kept HB VAL 41 - HN LYS+ 65 10.000% * 2.4859% (0.55 1.0 0.70 0.02) = 2.486% kept QB LYS+ 102 - HN LYS+ 65 10.000% * 0.0773% (0.60 1.0 0.02 0.02) = 0.077% HB2 LEU 71 - HN LYS+ 65 10.000% * 0.0647% (0.50 1.0 0.02 0.02) = 0.065% HG12 ILE 103 - HN LYS+ 65 10.000% * 0.0576% (0.45 1.0 0.02 0.02) = 0.058% HG LEU 123 - HN LYS+ 65 10.000% * 0.0334% (0.26 1.0 0.02 0.67) = 0.033% HB3 PRO 52 - HN LYS+ 65 10.000% * 0.0334% (0.26 1.0 0.02 0.02) = 0.033% HB3 GLN 17 - HN LYS+ 65 10.000% * 0.0198% (0.15 1.0 0.02 0.02) = 0.020% Peak 888 (1.48, 6.90, 114.80 ppm): 10 chemical-shift based assignments, quality = 0.426, support = 2.08, residual support = 29.7: HG LEU 115 - HN LYS+ 65 10.000% * 37.6072% (0.65 1.54 1.52) = 37.607% kept HG2 LYS+ 65 - HN LYS+ 65 10.000% * 24.8656% (0.14 4.88 116.45) = 24.866% kept HB3 LEU 115 - HN LYS+ 65 10.000% * 12.3464% (0.28 1.17 1.52) = 12.346% kept HG LEU 67 - HN LYS+ 65 10.000% * 10.5528% (0.36 0.78 0.17) = 10.553% kept HB3 LEU 40 - HN LYS+ 65 10.000% * 9.5280% (0.69 0.37 0.02) = 9.528% kept QG2 THR 26 - HN LYS+ 65 10.000% * 4.0715% (0.17 0.63 0.33) = 4.072% kept QB ALA 120 - HN LYS+ 65 10.000% * 0.4869% (0.65 0.02 0.02) = 0.487% HB2 LYS+ 74 - HN LYS+ 65 10.000% * 0.2505% (0.34 0.02 0.02) = 0.251% HG LEU 40 - HN LYS+ 65 10.000% * 0.2116% (0.28 0.02 0.02) = 0.212% HD2 LYS+ 121 - HN LYS+ 65 10.000% * 0.0794% (0.11 0.02 0.02) = 0.079% Peak 890 (1.35, 6.90, 114.80 ppm): 17 chemical-shift based assignments, quality = 0.472, support = 2.52, residual support = 33.5: HB3 PRO 93 - HN LYS+ 65 5.882% * 33.0560% (0.68 1.57 3.74) = 33.056% kept HB2 LEU 63 - HN LYS+ 65 5.882% * 29.6559% (0.50 1.92 1.40) = 29.656% kept HG3 LYS+ 65 - HN LYS+ 65 5.882% * 27.3696% (0.17 5.16 116.45) = 27.370% kept QB ALA 84 - HN LYS+ 65 5.882% * 7.1890% (0.69 0.34 0.02) = 7.189% kept HG LEU 98 - HN LYS+ 65 5.882% * 0.4219% (0.68 0.02 0.02) = 0.422% QB ALA 124 - HN LYS+ 65 5.882% * 0.4027% (0.65 0.02 0.02) = 0.403% HB3 ASP- 44 - HN LYS+ 65 5.882% * 0.3556% (0.58 0.02 0.02) = 0.356% HB3 LEU 80 - HN LYS+ 65 5.882% * 0.2582% (0.42 0.02 0.02) = 0.258% HG3 LYS+ 106 - HN LYS+ 65 5.882% * 0.2240% (0.36 0.02 0.02) = 0.224% HB2 LEU 31 - HN LYS+ 65 5.882% * 0.1909% (0.31 0.02 0.02) = 0.191% HB2 LYS+ 112 - HN LYS+ 65 5.882% * 0.1750% (0.28 0.02 0.02) = 0.175% HG2 LYS+ 111 - HN LYS+ 65 5.882% * 0.1598% (0.26 0.02 0.02) = 0.160% HG3 LYS+ 102 - HN LYS+ 65 5.882% * 0.1452% (0.24 0.02 0.02) = 0.145% HB3 LEU 73 - HN LYS+ 65 5.882% * 0.1314% (0.21 0.02 0.02) = 0.131% HB VAL 42 - HN LYS+ 65 5.882% * 0.1061% (0.17 0.02 0.02) = 0.106% HG3 LYS+ 33 - HN LYS+ 65 5.882% * 0.0842% (0.14 0.02 0.95) = 0.084% HG2 LYS+ 99 - HN LYS+ 65 5.882% * 0.0746% (0.12 0.02 0.02) = 0.075% Peak 891 (0.40, 6.90, 114.80 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 4.63, residual support = 25.2: QB ALA 64 - HN LYS+ 65 100.000% *100.0000% (0.65 4.63 25.24) = 100.000% kept Peak 892 (3.74, 6.46, 118.53 ppm): 4 chemical-shift based assignments, quality = 0.844, support = 0.608, residual support = 2.74: HA ALA 61 - HN ALA 64 25.000% * 51.8055% (0.95 0.75 5.03) = 51.805% kept HD2 PRO 68 - HN ALA 64 25.000% * 29.7341% (0.80 0.51 0.36) = 29.734% kept HD3 PRO 58 - HN ALA 64 25.000% * 17.9123% (0.65 0.38 0.11) = 17.912% kept HA VAL 75 - HN ALA 64 25.000% * 0.5481% (0.38 0.02 0.02) = 0.548% Peak 893 (2.85, 6.46, 118.53 ppm): 4 chemical-shift based assignments, quality = 0.937, support = 3.98, residual support = 19.3: O HA ALA 64 - HN ALA 64 25.000% * 99.0515% (0.95 10.0 4.02 19.44) = 99.052% kept HB2 PHE 72 - HN ALA 64 25.000% * 0.8742% (0.22 1.0 0.75 40.65) = 0.874% HB3 ASN 35 - HN ALA 64 25.000% * 0.0510% (0.49 1.0 0.02 0.02) = 0.051% QE LYS+ 66 - HN ALA 64 25.000% * 0.0233% (0.22 1.0 0.02 7.35) = 0.023% Peak 894 (1.80, 6.46, 118.53 ppm): 9 chemical-shift based assignments, quality = 0.804, support = 3.55, residual support = 17.8: QB LYS+ 65 - HN ALA 64 11.111% * 67.5389% (0.92 4.66 25.24) = 67.539% kept HG2 PRO 93 - HN ALA 64 11.111% * 12.8158% (0.61 1.34 0.34) = 12.816% kept QB LYS+ 66 - HN ALA 64 11.111% * 9.8741% (0.34 1.84 7.35) = 9.874% kept QB LYS+ 102 - HN ALA 64 11.111% * 8.3254% (0.84 0.63 0.02) = 8.325% kept HB VAL 41 - HN ALA 64 11.111% * 0.7688% (0.20 0.25 0.02) = 0.769% HB2 LEU 71 - HN ALA 64 11.111% * 0.2973% (0.95 0.02 0.02) = 0.297% HB3 GLN 17 - HN ALA 64 11.111% * 0.2625% (0.84 0.02 1.61) = 0.263% HB2 LYS+ 99 - HN ALA 64 11.111% * 0.0622% (0.20 0.02 0.02) = 0.062% QD LYS+ 81 - HN ALA 64 11.111% * 0.0550% (0.18 0.02 0.02) = 0.055% Peak 895 (1.35, 6.46, 118.53 ppm): 17 chemical-shift based assignments, quality = 0.688, support = 5.29, residual support = 32.2: HB2 LEU 63 - HN ALA 64 5.882% * 66.3294% (0.73 7.09 44.34) = 66.329% kept HB3 PRO 93 - HN ALA 64 5.882% * 16.0555% (0.99 1.26 0.34) = 16.056% kept HG3 LYS+ 65 - HN ALA 64 5.882% * 10.6591% (0.25 3.32 25.24) = 10.659% kept HG2 LYS+ 111 - HN ALA 64 5.882% * 3.1814% (0.38 0.66 0.02) = 3.181% kept HB2 LYS+ 112 - HN ALA 64 5.882% * 2.0680% (0.41 0.39 0.02) = 2.068% kept QB ALA 84 - HN ALA 64 5.882% * 0.2571% (1.00 0.02 0.02) = 0.257% HG LEU 98 - HN ALA 64 5.882% * 0.2554% (0.99 0.02 0.02) = 0.255% QB ALA 124 - HN ALA 64 5.882% * 0.2437% (0.95 0.02 0.02) = 0.244% HB3 ASP- 44 - HN ALA 64 5.882% * 0.2152% (0.84 0.02 0.02) = 0.215% HB3 LEU 80 - HN ALA 64 5.882% * 0.1563% (0.61 0.02 0.02) = 0.156% HG3 LYS+ 106 - HN ALA 64 5.882% * 0.1356% (0.53 0.02 0.02) = 0.136% HB2 LEU 31 - HN ALA 64 5.882% * 0.1155% (0.45 0.02 0.02) = 0.116% HG3 LYS+ 102 - HN ALA 64 5.882% * 0.0879% (0.34 0.02 0.02) = 0.088% HB3 LEU 73 - HN ALA 64 5.882% * 0.0795% (0.31 0.02 4.67) = 0.080% HB VAL 42 - HN ALA 64 5.882% * 0.0643% (0.25 0.02 0.02) = 0.064% HG3 LYS+ 33 - HN ALA 64 5.882% * 0.0510% (0.20 0.02 0.02) = 0.051% HG2 LYS+ 99 - HN ALA 64 5.882% * 0.0451% (0.18 0.02 0.02) = 0.045% Peak 896 (1.05, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.557, support = 5.83, residual support = 40.0: HG LEU 63 - HN ALA 64 16.667% * 90.1787% (0.53 6.42 44.34) = 90.179% kept HG3 LYS+ 112 - HN ALA 64 16.667% * 8.9526% (0.92 0.36 0.02) = 8.953% kept QG2 VAL 108 - HN ALA 64 16.667% * 0.3236% (0.61 0.02 0.02) = 0.324% HB2 LEU 104 - HN ALA 64 16.667% * 0.2392% (0.45 0.02 0.02) = 0.239% QG2 VAL 24 - HN ALA 64 16.667% * 0.2003% (0.38 0.02 0.02) = 0.200% QD1 ILE 119 - HN ALA 64 16.667% * 0.1056% (0.20 0.02 0.02) = 0.106% Peak 897 (0.88, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.958, support = 6.52, residual support = 44.0: HB3 LEU 63 - HN ALA 64 16.667% * 99.3151% (0.97 6.56 44.34) = 99.315% kept QG1 VAL 108 - HN ALA 64 16.667% * 0.2512% (0.80 0.02 0.02) = 0.251% QG1 VAL 18 - HN ALA 64 16.667% * 0.1650% (0.53 0.02 6.41) = 0.165% QG1 VAL 70 - HN ALA 64 16.667% * 0.1290% (0.41 0.02 0.02) = 0.129% QD1 LEU 123 - HN ALA 64 16.667% * 0.0698% (0.22 0.02 0.02) = 0.070% QD1 LEU 71 - HN ALA 64 16.667% * 0.0698% (0.22 0.02 0.02) = 0.070% Peak 898 (0.57, 6.46, 118.53 ppm): 8 chemical-shift based assignments, quality = 0.812, support = 5.79, residual support = 42.0: QD2 LEU 63 - HN ALA 64 12.500% * 57.2289% (1.00 5.76 44.34) = 57.229% kept QD1 LEU 63 - HN ALA 64 12.500% * 37.0263% (0.57 6.59 44.34) = 37.026% kept QD1 LEU 73 - HN ALA 64 12.500% * 5.3673% (0.57 0.95 4.67) = 5.367% kept QG2 VAL 41 - HN ALA 64 12.500% * 0.1204% (0.61 0.02 0.02) = 0.120% QD2 LEU 98 - HN ALA 64 12.500% * 0.0816% (0.41 0.02 0.02) = 0.082% QD1 LEU 80 - HN ALA 64 12.500% * 0.0816% (0.41 0.02 0.02) = 0.082% QD2 LEU 115 - HN ALA 64 12.500% * 0.0495% (0.25 0.02 0.02) = 0.050% QD2 LEU 80 - HN ALA 64 12.500% * 0.0442% (0.22 0.02 0.02) = 0.044% Peak 899 (0.40, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.02, residual support = 19.4: O QB ALA 64 - HN ALA 64 100.000% *100.0000% (0.95 10.0 4.02 19.44) = 100.000% kept Peak 900 (4.22, 7.59, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.963, support = 4.98, residual support = 32.1: O HA ASP- 62 - HN LEU 63 25.000% * 99.8321% (0.97 10.0 4.99 32.18) = 99.832% kept HB THR 26 - HN LEU 63 25.000% * 0.0828% (0.80 1.0 0.02 0.02) = 0.083% HA SER 82 - HN LEU 63 25.000% * 0.0425% (0.41 1.0 0.02 0.02) = 0.043% HA SER 117 - HN LEU 63 25.000% * 0.0425% (0.41 1.0 0.02 0.31) = 0.043% Peak 901 (3.93, 7.59, 120.97 ppm): 7 chemical-shift based assignments, quality = 0.73, support = 0.806, residual support = 1.23: HA PHE 60 - HN LEU 63 14.286% * 28.6973% (0.69 1.31 3.72) = 28.697% kept QB SER 117 - HN LEU 63 14.286% * 19.6295% (0.99 0.62 0.31) = 19.629% kept HB THR 94 - HN LEU 63 14.286% * 18.8230% (0.69 0.86 0.43) = 18.823% kept HA2 GLY 51 - HN LEU 63 14.286% * 9.4351% (0.84 0.35 0.16) = 9.435% kept HA LYS+ 121 - HN LEU 63 14.286% * 8.2573% (0.76 0.34 0.02) = 8.257% kept HA ALA 120 - HN LEU 63 14.286% * 8.1368% (0.34 0.75 0.02) = 8.137% kept QB SER 48 - HN LEU 63 14.286% * 7.0211% (0.57 0.39 0.02) = 7.021% kept Peak 902 (3.51, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.761, support = 7.16, residual support = 190.3: O HA LEU 63 - HN LEU 63 33.333% * 99.5199% (0.76 10.0 7.20 191.25) = 99.520% kept HA2 GLY 101 - HN LEU 63 33.333% * 0.4357% (0.80 1.0 0.08 0.02) = 0.436% HB2 HIS 22 - HN LEU 63 33.333% * 0.0444% (0.34 1.0 0.02 0.52) = 0.044% Peak 903 (2.65, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.978, support = 4.97, residual support = 32.1: HB2 ASP- 62 - HN LEU 63 33.333% * 99.7363% (0.98 4.99 32.18) = 99.736% kept HB2 PRO 52 - HN LEU 63 33.333% * 0.1829% (0.45 0.02 0.34) = 0.183% QB ASP- 113 - HN LEU 63 33.333% * 0.0807% (0.20 0.02 0.02) = 0.081% Peak 904 (2.45, 7.59, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.936, support = 4.93, residual support = 31.8: HB3 ASP- 62 - HN LEU 63 20.000% * 98.8989% (0.95 4.99 32.18) = 98.899% kept HG3 MET 96 - HN LEU 63 20.000% * 0.3870% (0.92 0.02 0.15) = 0.387% HG2 GLU- 36 - HN LEU 63 20.000% * 0.3044% (0.73 0.02 0.02) = 0.304% HB3 ASP- 86 - HN LEU 63 20.000% * 0.2374% (0.57 0.02 0.02) = 0.237% HG2 GLU- 29 - HN LEU 63 20.000% * 0.1724% (0.41 0.02 0.02) = 0.172% Peak 905 (1.35, 7.59, 120.97 ppm): 17 chemical-shift based assignments, quality = 0.728, support = 6.76, residual support = 162.2: O HB2 LEU 63 - HN LEU 63 5.882% * 84.7298% (0.73 10.0 7.82 191.25) = 84.730% kept QB ALA 84 - HN LEU 63 5.882% * 6.9386% (1.00 1.0 1.19 0.11) = 6.939% kept HB3 PRO 93 - HN LEU 63 5.882% * 2.4449% (0.99 1.0 0.42 0.20) = 2.445% kept HB2 LYS+ 112 - HN LEU 63 5.882% * 2.1903% (0.41 1.0 0.91 0.16) = 2.190% kept HB3 LEU 73 - HN LEU 63 5.882% * 1.9540% (0.31 1.0 1.09 7.19) = 1.954% kept HG2 LYS+ 111 - HN LEU 63 5.882% * 1.0930% (0.38 1.0 0.50 0.02) = 1.093% kept HG LEU 98 - HN LEU 63 5.882% * 0.1157% (0.99 1.0 0.02 0.02) = 0.116% QB ALA 124 - HN LEU 63 5.882% * 0.1104% (0.95 1.0 0.02 0.02) = 0.110% HB3 ASP- 44 - HN LEU 63 5.882% * 0.0975% (0.84 1.0 0.02 0.02) = 0.097% HB3 LEU 80 - HN LEU 63 5.882% * 0.0708% (0.61 1.0 0.02 0.31) = 0.071% HG3 LYS+ 106 - HN LEU 63 5.882% * 0.0614% (0.53 1.0 0.02 0.02) = 0.061% HB2 LEU 31 - HN LEU 63 5.882% * 0.0523% (0.45 1.0 0.02 0.02) = 0.052% HG3 LYS+ 102 - HN LEU 63 5.882% * 0.0398% (0.34 1.0 0.02 0.02) = 0.040% HG3 LYS+ 65 - HN LEU 63 5.882% * 0.0291% (0.25 1.0 0.02 1.40) = 0.029% HB VAL 42 - HN LEU 63 5.882% * 0.0291% (0.25 1.0 0.02 0.02) = 0.029% HG3 LYS+ 33 - HN LEU 63 5.882% * 0.0231% (0.20 1.0 0.02 0.02) = 0.023% HG2 LYS+ 99 - HN LEU 63 5.882% * 0.0204% (0.18 1.0 0.02 0.02) = 0.020% Peak 906 (1.07, 7.59, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 6.5, residual support = 169.8: HG LEU 63 - HN LEU 63 25.000% * 88.7886% (1.00 7.17 191.25) = 88.789% kept HG3 LYS+ 112 - HN LEU 63 25.000% * 10.9247% (0.73 1.21 0.16) = 10.925% kept QG2 VAL 24 - HN LEU 63 25.000% * 0.2432% (0.98 0.02 1.90) = 0.243% QG1 VAL 107 - HN LEU 63 25.000% * 0.0435% (0.18 0.02 0.02) = 0.043% Peak 907 (0.88, 7.59, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.963, support = 7.25, residual support = 190.8: O HB3 LEU 63 - HN LEU 63 16.667% * 99.7743% (0.97 10.0 7.27 191.25) = 99.774% kept QG1 VAL 108 - HN LEU 63 16.667% * 0.0828% (0.80 1.0 0.02 0.12) = 0.083% QG1 VAL 18 - HN LEU 63 16.667% * 0.0544% (0.53 1.0 0.02 0.02) = 0.054% QG1 VAL 70 - HN LEU 63 16.667% * 0.0425% (0.41 1.0 0.02 0.02) = 0.043% QD1 LEU 123 - HN LEU 63 16.667% * 0.0230% (0.22 1.0 0.02 0.02) = 0.023% QD1 LEU 71 - HN LEU 63 16.667% * 0.0230% (0.22 1.0 0.02 0.02) = 0.023% Peak 908 (0.58, 7.59, 120.97 ppm): 9 chemical-shift based assignments, quality = 0.865, support = 6.2, residual support = 172.2: QD2 LEU 63 - HN LEU 63 11.111% * 46.6617% (0.84 7.25 191.25) = 46.662% kept QD1 LEU 63 - HN LEU 63 11.111% * 43.0111% (0.90 6.22 191.25) = 43.011% kept QD1 LEU 73 - HN LEU 63 11.111% * 10.0207% (0.90 1.45 7.19) = 10.021% kept QD2 LEU 115 - HN LEU 63 11.111% * 0.0873% (0.57 0.02 0.02) = 0.087% QD2 LEU 80 - HN LEU 63 11.111% * 0.0811% (0.53 0.02 0.31) = 0.081% QD1 LEU 104 - HN LEU 63 11.111% * 0.0476% (0.31 0.02 0.25) = 0.048% QG2 VAL 41 - HN LEU 63 11.111% * 0.0429% (0.28 0.02 0.02) = 0.043% QD1 LEU 80 - HN LEU 63 11.111% * 0.0238% (0.15 0.02 0.31) = 0.024% QD2 LEU 98 - HN LEU 63 11.111% * 0.0238% (0.15 0.02 0.02) = 0.024% Peak 909 (2.65, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.823, support = 3.64, residual support = 37.2: O HB2 ASP- 62 - HN ASP- 62 33.333% * 95.2001% (0.84 10.0 3.72 38.98) = 95.200% kept HB2 PRO 52 - HN ASP- 62 33.333% * 4.7807% (0.39 1.0 2.20 1.77) = 4.781% kept QB ASP- 113 - HN ASP- 62 33.333% * 0.0192% (0.17 1.0 0.02 0.02) = 0.019% Peak 910 (2.45, 7.86, 120.86 ppm): 5 chemical-shift based assignments, quality = 0.811, support = 3.7, residual support = 38.8: O HB3 ASP- 62 - HN ASP- 62 20.000% * 99.4469% (0.82 10.0 3.72 38.98) = 99.447% kept HB3 ASP- 86 - HN ASP- 62 20.000% * 0.3365% (0.49 1.0 0.11 0.61) = 0.336% HG3 MET 96 - HN ASP- 62 20.000% * 0.0970% (0.80 1.0 0.02 0.02) = 0.097% HG2 GLU- 36 - HN ASP- 62 20.000% * 0.0763% (0.63 1.0 0.02 0.02) = 0.076% HG2 GLU- 29 - HN ASP- 62 20.000% * 0.0432% (0.35 1.0 0.02 0.02) = 0.043% Peak 911 (1.84, 7.86, 120.86 ppm): 14 chemical-shift based assignments, quality = 0.691, support = 0.99, residual support = 1.02: HB3 PRO 52 - HN ASP- 62 7.143% * 56.9276% (0.82 1.49 1.77) = 56.928% kept HG LEU 123 - HN ASP- 62 7.143% * 14.1079% (0.82 0.37 0.02) = 14.108% kept HG2 ARG+ 54 - HN ASP- 62 7.143% * 8.3115% (0.49 0.36 0.02) = 8.312% kept QB LYS+ 66 - HN ASP- 62 7.143% * 6.5503% (0.32 0.43 0.02) = 6.550% kept HG3 PRO 68 - HN ASP- 62 7.143% * 6.4581% (0.56 0.25 0.02) = 6.458% kept HG2 PRO 93 - HN ASP- 62 7.143% * 3.3161% (0.15 0.47 0.02) = 3.316% kept HB VAL 41 - HN ASP- 62 7.143% * 1.7899% (0.49 0.08 0.02) = 1.790% kept HG12 ILE 103 - HN ASP- 62 7.143% * 0.5873% (0.63 0.02 0.02) = 0.587% HB ILE 103 - HN ASP- 62 7.143% * 0.4906% (0.52 0.02 0.02) = 0.491% HB3 ASP- 105 - HN ASP- 62 7.143% * 0.4255% (0.45 0.02 0.02) = 0.426% QB LYS+ 33 - HN ASP- 62 7.143% * 0.3325% (0.35 0.02 0.02) = 0.333% HB3 GLN 90 - HN ASP- 62 7.143% * 0.2759% (0.29 0.02 0.02) = 0.276% QB LYS+ 81 - HN ASP- 62 7.143% * 0.2249% (0.24 0.02 0.02) = 0.225% QB LYS+ 106 - HN ASP- 62 7.143% * 0.2017% (0.21 0.02 0.02) = 0.202% Peak 912 (1.42, 7.86, 120.86 ppm): 12 chemical-shift based assignments, quality = 0.763, support = 2.53, residual support = 4.83: QB ALA 61 - HN ASP- 62 8.333% * 91.7436% (0.80 2.75 5.26) = 91.744% kept QB ALA 110 - HN ASP- 62 8.333% * 3.8728% (0.86 0.11 0.02) = 3.873% kept HG LEU 80 - HN ASP- 62 8.333% * 0.7212% (0.86 0.02 0.02) = 0.721% HG12 ILE 19 - HN ASP- 62 8.333% * 0.7164% (0.85 0.02 0.02) = 0.716% HB3 LEU 67 - HN ASP- 62 8.333% * 0.5787% (0.69 0.02 0.02) = 0.579% HB2 LEU 80 - HN ASP- 62 8.333% * 0.4965% (0.59 0.02 0.02) = 0.496% QG LYS+ 66 - HN ASP- 62 8.333% * 0.4384% (0.52 0.02 0.02) = 0.438% HD3 LYS+ 121 - HN ASP- 62 8.333% * 0.3803% (0.45 0.02 0.02) = 0.380% HB3 LYS+ 74 - HN ASP- 62 8.333% * 0.3518% (0.42 0.02 0.02) = 0.352% HG LEU 73 - HN ASP- 62 8.333% * 0.2971% (0.35 0.02 0.02) = 0.297% HG2 LYS+ 102 - HN ASP- 62 8.333% * 0.2231% (0.27 0.02 0.02) = 0.223% QB LEU 98 - HN ASP- 62 8.333% * 0.1802% (0.21 0.02 0.02) = 0.180% Peak 913 (1.82, 7.59, 120.97 ppm): 10 chemical-shift based assignments, quality = 0.815, support = 1.37, residual support = 1.15: QB LYS+ 65 - HN LEU 63 10.000% * 37.8152% (0.76 2.38 1.40) = 37.815% kept HG2 PRO 93 - HN LEU 63 10.000% * 21.4270% (0.99 1.04 0.20) = 21.427% kept QB LYS+ 66 - HN LEU 63 10.000% * 16.3626% (0.95 0.83 3.38) = 16.363% kept QB LYS+ 102 - HN LEU 63 10.000% * 6.7645% (0.87 0.37 0.02) = 6.764% kept HB3 PRO 52 - HN LEU 63 10.000% * 6.5287% (0.38 0.84 0.34) = 6.529% kept HB VAL 41 - HN LEU 63 10.000% * 5.5836% (0.80 0.34 0.02) = 5.584% kept HG LEU 123 - HN LEU 63 10.000% * 2.2092% (0.38 0.28 0.02) = 2.209% kept HB2 LEU 71 - HN LEU 63 10.000% * 2.0921% (0.73 0.14 0.02) = 2.092% kept HG12 ILE 103 - HN LEU 63 10.000% * 1.1245% (0.65 0.08 0.02) = 1.125% kept HB3 GLN 17 - HN LEU 63 10.000% * 0.0926% (0.22 0.02 0.02) = 0.093% Peak 914 (3.93, 7.72, 117.18 ppm): 7 chemical-shift based assignments, quality = 0.689, support = 4.92, residual support = 29.3: O HA PHE 60 - HN ALA 61 14.286% * 97.9212% (0.69 10.0 5.02 29.94) = 97.921% kept QB SER 117 - HN ALA 61 14.286% * 1.6235% (0.99 1.0 0.23 0.02) = 1.624% kept HA2 GLY 51 - HN ALA 61 14.286% * 0.1191% (0.84 1.0 0.02 0.02) = 0.119% HA LYS+ 121 - HN ALA 61 14.286% * 0.1089% (0.76 1.0 0.02 0.02) = 0.109% HB THR 94 - HN ALA 61 14.286% * 0.0979% (0.69 1.0 0.02 0.02) = 0.098% QB SER 48 - HN ALA 61 14.286% * 0.0807% (0.57 1.0 0.02 0.02) = 0.081% HA ALA 120 - HN ALA 61 14.286% * 0.0486% (0.34 1.0 0.02 0.02) = 0.049% Peak 915 (3.74, 7.72, 117.18 ppm): 4 chemical-shift based assignments, quality = 0.937, support = 2.48, residual support = 14.3: O HA ALA 61 - HN ALA 61 25.000% * 97.4306% (0.95 10.0 2.53 14.64) = 97.431% kept HD3 PRO 58 - HN ALA 61 25.000% * 2.4483% (0.65 1.0 0.73 0.02) = 2.448% kept HD2 PRO 68 - HN ALA 61 25.000% * 0.0825% (0.80 1.0 0.02 0.02) = 0.082% HA VAL 75 - HN ALA 61 25.000% * 0.0387% (0.38 1.0 0.02 0.02) = 0.039% Peak 916 (3.41, 7.72, 117.18 ppm): 3 chemical-shift based assignments, quality = 0.834, support = 4.2, residual support = 25.7: HB2 PHE 60 - HN ALA 61 33.333% * 85.6003% (0.84 4.80 29.94) = 85.600% kept HB2 TRP 87 - HN ALA 61 33.333% * 12.9304% (0.90 0.68 0.38) = 12.930% kept HB THR 46 - HN ALA 61 33.333% * 1.4694% (0.20 0.35 0.02) = 1.469% kept Peak 917 (2.97, 7.72, 117.18 ppm): 5 chemical-shift based assignments, quality = 0.972, support = 5.0, residual support = 29.7: HB3 PHE 60 - HN ALA 61 20.000% * 99.1987% (0.98 5.04 29.94) = 99.199% kept QE LYS+ 106 - HN ALA 61 20.000% * 0.3484% (0.87 0.02 0.02) = 0.348% HB2 PHE 97 - HN ALA 61 20.000% * 0.1651% (0.41 0.02 0.02) = 0.165% HB3 TRP 27 - HN ALA 61 20.000% * 0.1507% (0.38 0.02 0.02) = 0.151% HB2 ASN 35 - HN ALA 61 20.000% * 0.1370% (0.34 0.02 0.02) = 0.137% Peak 918 (1.44, 7.72, 117.18 ppm): 11 chemical-shift based assignments, quality = 0.719, support = 3.34, residual support = 14.2: O QB ALA 61 - HN ALA 61 9.091% * 96.7365% (0.73 10.0 3.44 14.64) = 96.737% kept QG LYS+ 66 - HN ALA 61 9.091% * 1.7193% (0.98 1.0 0.26 0.02) = 1.719% kept HG LEU 40 - HN ALA 61 9.091% * 0.5162% (0.61 1.0 0.13 0.02) = 0.516% HG12 ILE 19 - HN ALA 61 9.091% * 0.3738% (0.41 1.0 0.14 0.02) = 0.374% HG LEU 73 - HN ALA 61 9.091% * 0.1320% (0.99 1.0 0.02 0.02) = 0.132% HG2 LYS+ 102 - HN ALA 61 9.091% * 0.1260% (0.95 1.0 0.02 0.02) = 0.126% HB3 LEU 67 - HN ALA 61 9.091% * 0.1156% (0.87 1.0 0.02 0.02) = 0.116% HB3 LEU 115 - HN ALA 61 9.091% * 0.0808% (0.61 1.0 0.02 0.02) = 0.081% HG LEU 80 - HN ALA 61 9.091% * 0.0701% (0.53 1.0 0.02 0.02) = 0.070% QB ALA 110 - HN ALA 61 9.091% * 0.0648% (0.49 1.0 0.02 0.02) = 0.065% HG LEU 67 - HN ALA 61 9.091% * 0.0648% (0.49 1.0 0.02 0.02) = 0.065% Peak 920 (3.72, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.732, support = 4.91, residual support = 34.1: HD3 PRO 58 - HN PHE 59 25.000% * 95.2926% (0.76 5.13 35.69) = 95.293% kept HA ALA 61 - HN PHE 59 25.000% * 4.2664% (0.26 0.66 0.89) = 4.266% kept HA VAL 75 - HN PHE 59 25.000% * 0.3659% (0.74 0.02 0.02) = 0.366% HD2 PRO 68 - HN PHE 59 25.000% * 0.0750% (0.15 0.02 0.02) = 0.075% Peak 921 (3.33, 7.25, 119.50 ppm): 6 chemical-shift based assignments, quality = 0.762, support = 3.76, residual support = 49.6: O HB2 PHE 59 - HN PHE 59 16.667% * 96.7760% (0.76 10.0 3.87 51.22) = 96.776% kept QB PHE 55 - HN PHE 59 16.667% * 2.9254% (0.73 1.0 0.63 0.02) = 2.925% kept HD3 PRO 68 - HN PHE 59 16.667% * 0.0876% (0.69 1.0 0.02 0.02) = 0.088% HD3 PRO 93 - HN PHE 59 16.667% * 0.0847% (0.67 1.0 0.02 0.02) = 0.085% HB3 CYS 53 - HN PHE 59 16.667% * 0.0671% (0.53 1.0 0.02 0.02) = 0.067% HD2 ARG+ 54 - HN PHE 59 16.667% * 0.0592% (0.47 1.0 0.02 0.02) = 0.059% Peak 922 (3.17, 7.25, 119.50 ppm): 3 chemical-shift based assignments, quality = 0.669, support = 4.61, residual support = 51.2: O HB3 PHE 59 - HN PHE 59 33.333% * 99.9594% (0.67 10.0 4.61 51.22) = 99.959% kept HB3 TRP 49 - HN PHE 59 33.333% * 0.0228% (0.15 1.0 0.02 0.02) = 0.023% HB2 PHE 95 - HN PHE 59 33.333% * 0.0178% (0.12 1.0 0.02 0.02) = 0.018% Peak 923 (2.38, 7.25, 119.50 ppm): 6 chemical-shift based assignments, quality = 0.207, support = 6.23, residual support = 34.2: O HB2 PRO 58 - HN PHE 59 16.667% * 95.6736% (0.19 10.0 6.51 35.69) = 95.674% kept HB2 GLU- 100 - HN PHE 59 16.667% * 2.2479% (0.71 1.0 0.13 0.02) = 2.248% kept HB3 PHE 97 - HN PHE 59 16.667% * 1.2640% (0.53 1.0 0.10 0.44) = 1.264% kept HB2 GLN 116 - HN PHE 59 16.667% * 0.3205% (0.64 1.0 0.02 0.25) = 0.320% QG GLU- 79 - HN PHE 59 16.667% * 0.3072% (0.62 1.0 0.02 0.02) = 0.307% QG GLN 32 - HN PHE 59 16.667% * 0.1868% (0.38 1.0 0.02 0.02) = 0.187% Peak 924 (2.08, 7.25, 119.50 ppm): 8 chemical-shift based assignments, quality = 0.75, support = 6.03, residual support = 34.3: HG2 PRO 58 - HN PHE 59 12.500% * 96.1718% (0.76 6.26 35.69) = 96.172% kept HB2 GLU- 14 - HN PHE 59 12.500% * 2.8946% (0.77 0.19 0.02) = 2.895% kept HG2 MET 11 - HN PHE 59 12.500% * 0.3133% (0.77 0.02 0.02) = 0.313% HG3 PRO 52 - HN PHE 59 12.500% * 0.3071% (0.76 0.02 0.02) = 0.307% HB2 PRO 93 - HN PHE 59 12.500% * 0.1288% (0.32 0.02 0.02) = 0.129% HB2 PRO 68 - HN PHE 59 12.500% * 0.0871% (0.21 0.02 0.02) = 0.087% HB2 ARG+ 54 - HN PHE 59 12.500% * 0.0549% (0.14 0.02 0.02) = 0.055% HB VAL 108 - HN PHE 59 12.500% * 0.0424% (0.10 0.02 0.02) = 0.042% Peak 925 (1.90, 7.25, 119.50 ppm): 8 chemical-shift based assignments, quality = 0.683, support = 6.11, residual support = 34.7: O HB3 PRO 58 - HN PHE 59 12.500% * 97.2753% (0.69 10.0 6.26 35.69) = 97.275% kept HB3 GLU- 14 - HN PHE 59 12.500% * 2.4110% (0.41 1.0 0.84 0.02) = 2.411% kept HB2 MET 92 - HN PHE 59 12.500% * 0.0788% (0.56 1.0 0.02 0.02) = 0.079% HG3 MET 11 - HN PHE 59 12.500% * 0.0788% (0.56 1.0 0.02 0.02) = 0.079% HB3 GLN 30 - HN PHE 59 12.500% * 0.0614% (0.44 1.0 0.02 0.02) = 0.061% HB3 LYS+ 38 - HN PHE 59 12.500% * 0.0407% (0.29 1.0 0.02 0.02) = 0.041% HB3 MET 96 - HN PHE 59 12.500% * 0.0270% (0.19 1.0 0.02 0.02) = 0.027% HB ILE 56 - HN PHE 59 12.500% * 0.0270% (0.19 1.0 0.02 9.47) = 0.027% Peak 926 (1.71, 7.25, 119.50 ppm): 9 chemical-shift based assignments, quality = 0.602, support = 2.08, residual support = 5.94: QG1 ILE 56 - HN PHE 59 11.111% * 53.5859% (0.67 2.91 9.47) = 53.586% kept HB3 LYS+ 99 - HN PHE 59 11.111% * 20.6276% (0.59 1.27 2.08) = 20.628% kept QD LYS+ 99 - HN PHE 59 11.111% * 14.7715% (0.64 0.83 2.08) = 14.772% kept HB ILE 89 - HN PHE 59 11.111% * 10.0153% (0.26 1.38 1.27) = 10.015% kept QD LYS+ 106 - HN PHE 59 11.111% * 0.3405% (0.62 0.02 0.02) = 0.340% HB2 LEU 73 - HN PHE 59 11.111% * 0.2579% (0.47 0.02 0.10) = 0.258% HB3 MET 92 - HN PHE 59 11.111% * 0.1906% (0.35 0.02 0.02) = 0.191% HD2 LYS+ 111 - HN PHE 59 11.111% * 0.1450% (0.26 0.02 0.02) = 0.145% HB2 LEU 123 - HN PHE 59 11.111% * 0.0656% (0.12 0.02 0.02) = 0.066% Peak 927 (3.76, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.496, support = 0.434, residual support = 0.29: HD2 PRO 68 - HN ALA 57 25.000% * 45.6003% (0.53 0.52 0.38) = 45.600% kept HA LYS+ 38 - HN ALA 57 25.000% * 34.8232% (0.49 0.43 0.33) = 34.823% kept HA ALA 61 - HN ALA 57 25.000% * 16.3539% (0.34 0.29 0.02) = 16.354% kept HA VAL 24 - HN ALA 57 25.000% * 3.2225% (0.97 0.02 0.02) = 3.223% kept Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 928 (3.36, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.342, support = 0.592, residual support = 0.192: HD2 ARG+ 54 - HN ALA 57 25.000% * 56.5711% (0.41 0.69 0.15) = 56.571% kept HD3 PRO 68 - HN ALA 57 25.000% * 21.9313% (0.18 0.63 0.38) = 21.931% kept HB3 CYS 53 - HN ALA 57 25.000% * 20.7094% (0.34 0.30 0.11) = 20.709% kept HD3 PRO 93 - HN ALA 57 25.000% * 0.7882% (0.20 0.02 0.02) = 0.788% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 929 (1.90, 7.41, 127.14 ppm): 8 chemical-shift based assignments, quality = 0.683, support = 3.76, residual support = 16.1: HB3 PRO 58 - HN ALA 57 12.500% * 62.7498% (0.90 3.84 18.44) = 62.750% kept HB ILE 56 - HN ALA 57 12.500% * 23.8107% (0.25 5.24 19.00) = 23.811% kept HB3 LYS+ 38 - HN ALA 57 12.500% * 7.5309% (0.38 1.10 0.33) = 7.531% kept HB3 GLN 30 - HN ALA 57 12.500% * 4.1506% (0.57 0.40 0.02) = 4.151% kept HB2 MET 92 - HN ALA 57 12.500% * 1.2105% (0.73 0.09 0.02) = 1.210% kept HG3 MET 11 - HN ALA 57 12.500% * 0.2648% (0.73 0.02 0.02) = 0.265% HB3 GLU- 14 - HN ALA 57 12.500% * 0.1919% (0.53 0.02 0.02) = 0.192% HB3 MET 96 - HN ALA 57 12.500% * 0.0909% (0.25 0.02 0.02) = 0.091% Peak 930 (1.64, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.908, support = 4.07, residual support = 18.1: O QB ALA 57 - HN ALA 57 11.111% * 97.9129% (0.92 10.0 4.13 18.52) = 97.913% kept QD LYS+ 38 - HN ALA 57 11.111% * 1.5986% (0.28 1.0 1.08 0.33) = 1.599% kept HD2 LYS+ 74 - HN ALA 57 11.111% * 0.1051% (0.99 1.0 0.02 0.02) = 0.105% HD3 LYS+ 111 - HN ALA 57 11.111% * 0.0951% (0.90 1.0 0.02 0.02) = 0.095% HB3 LEU 123 - HN ALA 57 11.111% * 0.0686% (0.65 1.0 0.02 0.02) = 0.069% QD LYS+ 33 - HN ALA 57 11.111% * 0.0686% (0.65 1.0 0.02 0.02) = 0.069% HB2 LYS+ 121 - HN ALA 57 11.111% * 0.0558% (0.53 1.0 0.02 0.02) = 0.056% QD LYS+ 65 - HN ALA 57 11.111% * 0.0516% (0.49 1.0 0.02 0.02) = 0.052% HB VAL 83 - HN ALA 57 11.111% * 0.0436% (0.41 1.0 0.02 0.02) = 0.044% Peak 931 (1.26, 7.41, 127.14 ppm): 10 chemical-shift based assignments, quality = 0.864, support = 3.81, residual support = 14.5: QG2 ILE 56 - HN ALA 57 10.000% * 76.1500% (0.87 4.84 19.00) = 76.150% kept HG3 LYS+ 38 - HN ALA 57 10.000% * 11.9603% (0.98 0.67 0.33) = 11.960% kept QB ALA 34 - HN ALA 57 10.000% * 6.0421% (0.69 0.49 0.02) = 6.042% kept QG2 THR 39 - HN ALA 57 10.000% * 4.6371% (0.97 0.27 0.02) = 4.637% kept QB ALA 91 - HN ALA 57 10.000% * 0.3498% (0.97 0.02 0.02) = 0.350% HG13 ILE 19 - HN ALA 57 10.000% * 0.2490% (0.69 0.02 0.02) = 0.249% HG3 LYS+ 99 - HN ALA 57 10.000% * 0.1765% (0.49 0.02 0.02) = 0.176% HG2 LYS+ 74 - HN ALA 57 10.000% * 0.1625% (0.45 0.02 0.02) = 0.163% HG LEU 71 - HN ALA 57 10.000% * 0.1490% (0.41 0.02 0.02) = 0.149% QG2 THR 23 - HN ALA 57 10.000% * 0.1237% (0.34 0.02 0.02) = 0.124% Peak 932 (2.88, 7.68, 113.30 ppm): 5 chemical-shift based assignments, quality = 0.361, support = 3.46, residual support = 55.6: O HB2 ASN 69 - HD21 ASN 69 20.000% * 98.5133% (0.36 10.0 3.51 56.41) = 98.513% kept HB3 ASN 35 - HD21 ASN 69 20.000% * 1.2559% (0.30 1.0 0.31 0.02) = 1.256% kept QE LYS+ 66 - HD21 ASN 69 20.000% * 0.1272% (0.47 1.0 0.02 0.19) = 0.127% HB2 ASP- 76 - HD21 ASN 69 20.000% * 0.0801% (0.30 1.0 0.02 0.02) = 0.080% HB2 ASP- 78 - HD21 ASN 69 20.000% * 0.0235% (0.09 1.0 0.02 0.02) = 0.023% Peak 933 (0.88, 7.68, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.334, support = 2.64, residual support = 10.6: QG1 VAL 70 - HD21 ASN 69 16.667% * 59.0650% (0.32 3.85 17.64) = 59.065% kept QG1 VAL 18 - HD21 ASN 69 16.667% * 22.5411% (0.39 1.21 0.61) = 22.541% kept QD1 LEU 71 - HD21 ASN 69 16.667% * 7.9269% (0.19 0.86 0.14) = 7.927% kept HB3 LEU 63 - HD21 ASN 69 16.667% * 6.6920% (0.56 0.25 0.02) = 6.692% kept QD1 LEU 123 - HD21 ASN 69 16.667% * 3.4242% (0.19 0.37 0.02) = 3.424% kept QG1 VAL 108 - HD21 ASN 69 16.667% * 0.3508% (0.36 0.02 0.02) = 0.351% Peak 934 (4.37, 7.68, 113.30 ppm): 7 chemical-shift based assignments, quality = 0.449, support = 0.02, residual support = 0.02: HA ASP- 113 - HD21 ASN 69 14.286% * 20.1881% (0.54 0.02 0.02) = 20.188% kept HA LYS+ 99 - HD21 ASN 69 14.286% * 19.7883% (0.53 0.02 0.02) = 19.788% kept HA ASN 35 - HD21 ASN 69 14.286% * 17.4728% (0.47 0.02 0.02) = 17.473% kept HA ILE 56 - HD21 ASN 69 14.286% * 16.7505% (0.45 0.02 0.02) = 16.750% kept HA LEU 123 - HD21 ASN 69 14.286% * 14.3693% (0.39 0.02 0.02) = 14.369% kept HA PHE 59 - HD21 ASN 69 14.286% * 8.6000% (0.23 0.02 0.02) = 8.600% kept HA LEU 40 - HD21 ASN 69 14.286% * 2.8311% (0.08 0.02 0.02) = 2.831% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 935 (3.33, 7.59, 115.08 ppm): 12 chemical-shift based assignments, quality = 0.95, support = 2.47, residual support = 8.41: QB PHE 55 - HN ILE 56 8.333% * 51.2886% (0.97 3.96 15.16) = 51.289% kept HD2 ARG+ 54 - HN ILE 56 8.333% * 16.1552% (0.92 1.30 0.24) = 16.155% kept HD3 PRO 68 - HN ILE 56 8.333% * 11.1653% (0.99 0.84 0.02) = 11.165% kept HB3 CYS 53 - HN ILE 56 8.333% * 10.4351% (0.97 0.80 0.02) = 10.435% kept HB2 PHE 59 - HN ILE 56 8.333% * 6.1917% (0.76 0.60 9.47) = 6.192% kept HD3 PRO 93 - HN ILE 56 8.333% * 4.6987% (1.00 0.35 0.02) = 4.699% kept HD3 PRO 93 - HZ2 TRP 87 8.333% * 0.0116% (0.04 0.02 0.02) = 0.012% HD3 PRO 68 - HZ2 TRP 87 8.333% * 0.0116% (0.04 0.02 0.02) = 0.012% HB3 CYS 53 - HZ2 TRP 87 8.333% * 0.0113% (0.04 0.02 0.02) = 0.011% QB PHE 55 - HZ2 TRP 87 8.333% * 0.0113% (0.04 0.02 0.02) = 0.011% HD2 ARG+ 54 - HZ2 TRP 87 8.333% * 0.0108% (0.04 0.02 0.02) = 0.011% HB2 PHE 59 - HZ2 TRP 87 8.333% * 0.0089% (0.03 0.02 0.16) = 0.009% Peak 936 (1.89, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.866, support = 4.8, residual support = 84.0: O HB ILE 56 - HN ILE 56 3.571% * 91.7611% (0.87 10.0 5.16 91.46) = 91.761% kept HB3 PRO 58 - HN ILE 56 3.571% * 3.9813% (0.80 1.0 0.94 0.10) = 3.981% kept HB3 GLN 30 - HN ILE 56 3.571% * 3.7811% (1.00 1.0 0.72 1.46) = 3.781% kept HB3 LYS+ 38 - HN ILE 56 3.571% * 0.1021% (0.97 1.0 0.02 0.02) = 0.102% HB2 MET 92 - HN ILE 56 3.571% * 0.1001% (0.95 1.0 0.02 0.02) = 0.100% QB LYS+ 106 - HN ILE 56 3.571% * 0.0474% (0.45 1.0 0.02 0.02) = 0.047% QB LYS+ 81 - HN ILE 56 3.571% * 0.0435% (0.41 1.0 0.02 0.02) = 0.043% HB3 GLN 90 - HN ILE 56 3.571% * 0.0361% (0.34 1.0 0.02 0.79) = 0.036% QB LYS+ 33 - HN ILE 56 3.571% * 0.0294% (0.28 1.0 0.02 0.02) = 0.029% HB3 ASP- 105 - HN ILE 56 3.571% * 0.0209% (0.20 1.0 0.02 0.02) = 0.021% HG2 ARG+ 54 - HN ILE 56 3.571% * 0.0185% (0.18 1.0 0.02 0.24) = 0.019% HB ILE 103 - HN ILE 56 3.571% * 0.0163% (0.15 1.0 0.02 0.02) = 0.016% HG3 MET 11 - HN ILE 56 3.571% * 0.0163% (0.15 1.0 0.02 0.02) = 0.016% HG3 PRO 68 - HN ILE 56 3.571% * 0.0143% (0.14 1.0 0.02 0.02) = 0.014% HB3 GLN 30 - HZ2 TRP 87 3.571% * 0.0046% (0.04 1.0 0.02 0.02) = 0.005% HB3 LYS+ 38 - HZ2 TRP 87 3.571% * 0.0044% (0.04 1.0 0.02 0.72) = 0.004% HB2 MET 92 - HZ2 TRP 87 3.571% * 0.0043% (0.04 1.0 0.02 0.02) = 0.004% HB ILE 56 - HZ2 TRP 87 3.571% * 0.0040% (0.04 1.0 0.02 1.49) = 0.004% HB3 PRO 58 - HZ2 TRP 87 3.571% * 0.0037% (0.03 1.0 0.02 0.02) = 0.004% QB LYS+ 106 - HZ2 TRP 87 3.571% * 0.0021% (0.02 1.0 0.02 0.24) = 0.002% QB LYS+ 81 - HZ2 TRP 87 3.571% * 0.0019% (0.02 1.0 0.02 0.02) = 0.002% HB3 GLN 90 - HZ2 TRP 87 3.571% * 0.0016% (0.01 1.0 0.02 0.02) = 0.002% QB LYS+ 33 - HZ2 TRP 87 3.571% * 0.0013% (0.01 1.0 0.02 0.02) = 0.001% HB3 ASP- 105 - HZ2 TRP 87 3.571% * 0.0009% (0.01 1.0 0.02 0.12) = 0.001% HG2 ARG+ 54 - HZ2 TRP 87 3.571% * 0.0008% (0.01 1.0 0.02 0.02) = 0.001% HB ILE 103 - HZ2 TRP 87 3.571% * 0.0007% (0.01 1.0 0.02 0.16) = 0.001% HG3 MET 11 - HZ2 TRP 87 3.571% * 0.0007% (0.01 1.0 0.02 0.02) = 0.001% HG3 PRO 68 - HZ2 TRP 87 3.571% * 0.0006% (0.01 1.0 0.02 0.02) = 0.001% Peak 937 (1.71, 7.59, 115.08 ppm): 18 chemical-shift based assignments, quality = 0.803, support = 4.15, residual support = 77.6: QG1 ILE 56 - HN ILE 56 5.556% * 84.7275% (0.87 4.78 91.46) = 84.728% kept HB2 LEU 73 - HN ILE 56 5.556% * 9.7297% (0.61 0.78 0.34) = 9.730% kept HD2 LYS+ 111 - HN ILE 56 5.556% * 2.3999% (0.34 0.34 0.74) = 2.400% kept QG1 ILE 56 - HZ2 TRP 87 5.556% * 1.1885% (0.04 1.54 1.49) = 1.188% kept HB ILE 89 - HN ILE 56 5.556% * 0.6504% (0.34 0.09 0.02) = 0.650% QD LYS+ 99 - HN ILE 56 5.556% * 0.3415% (0.84 0.02 0.02) = 0.342% QD LYS+ 106 - HN ILE 56 5.556% * 0.3274% (0.80 0.02 0.02) = 0.327% HB3 LYS+ 99 - HN ILE 56 5.556% * 0.3125% (0.76 0.02 0.02) = 0.312% HB3 MET 92 - HN ILE 56 5.556% * 0.1833% (0.45 0.02 0.02) = 0.183% HB2 LEU 123 - HN ILE 56 5.556% * 0.0631% (0.15 0.02 0.02) = 0.063% QD LYS+ 99 - HZ2 TRP 87 5.556% * 0.0148% (0.04 0.02 0.02) = 0.015% QD LYS+ 106 - HZ2 TRP 87 5.556% * 0.0142% (0.03 0.02 0.24) = 0.014% HB3 LYS+ 99 - HZ2 TRP 87 5.556% * 0.0136% (0.03 0.02 0.02) = 0.014% HB2 LEU 73 - HZ2 TRP 87 5.556% * 0.0108% (0.03 0.02 0.10) = 0.011% HB3 MET 92 - HZ2 TRP 87 5.556% * 0.0080% (0.02 0.02 0.02) = 0.008% HD2 LYS+ 111 - HZ2 TRP 87 5.556% * 0.0061% (0.01 0.02 0.02) = 0.006% HB ILE 89 - HZ2 TRP 87 5.556% * 0.0061% (0.01 0.02 16.14) = 0.006% HB2 LEU 123 - HZ2 TRP 87 5.556% * 0.0027% (0.01 0.02 0.02) = 0.003% Peak 938 (1.45, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.696, support = 0.651, residual support = 0.224: HG LEU 73 - HN ILE 56 3.571% * 23.2491% (0.90 0.66 0.34) = 23.249% kept HG LEU 67 - HN ILE 56 3.571% * 23.1477% (0.84 0.71 0.02) = 23.148% kept QB ALA 61 - HN ILE 56 3.571% * 17.6725% (0.38 1.20 0.65) = 17.672% kept HB3 LEU 115 - HN ILE 56 3.571% * 12.7601% (0.92 0.35 0.02) = 12.760% kept QG LYS+ 66 - HN ILE 56 3.571% * 11.6775% (0.73 0.41 0.02) = 11.677% kept QB ALA 110 - HN ILE 56 3.571% * 3.1899% (0.20 0.41 0.58) = 3.190% kept HG LEU 115 - HN ILE 56 3.571% * 1.9780% (0.38 0.13 0.02) = 1.978% kept HB3 LEU 67 - HN ILE 56 3.571% * 1.7494% (0.53 0.08 0.02) = 1.749% kept HG LEU 73 - HZ2 TRP 87 3.571% * 1.2672% (0.04 0.83 0.10) = 1.267% kept HG LEU 80 - HN ILE 56 3.571% * 1.0256% (0.22 0.12 0.02) = 1.026% kept HG2 LYS+ 102 - HN ILE 56 3.571% * 0.7570% (0.97 0.02 0.02) = 0.757% HG LEU 40 - HN ILE 56 3.571% * 0.7241% (0.92 0.02 0.02) = 0.724% QB ALA 120 - HN ILE 56 3.571% * 0.2944% (0.38 0.02 0.02) = 0.294% HB3 LEU 40 - HN ILE 56 3.571% * 0.1552% (0.20 0.02 0.02) = 0.155% HG12 ILE 19 - HN ILE 56 3.571% * 0.1210% (0.15 0.02 0.02) = 0.121% HG2 LYS+ 102 - HZ2 TRP 87 3.571% * 0.0329% (0.04 0.02 0.02) = 0.033% HB3 LEU 115 - HZ2 TRP 87 3.571% * 0.0314% (0.04 0.02 0.02) = 0.031% HG LEU 40 - HZ2 TRP 87 3.571% * 0.0314% (0.04 0.02 0.02) = 0.031% HG LEU 67 - HZ2 TRP 87 3.571% * 0.0284% (0.04 0.02 0.02) = 0.028% QG LYS+ 66 - HZ2 TRP 87 3.571% * 0.0247% (0.03 0.02 0.02) = 0.025% HB3 LEU 67 - HZ2 TRP 87 3.571% * 0.0179% (0.02 0.02 0.02) = 0.018% QB ALA 61 - HZ2 TRP 87 3.571% * 0.0128% (0.02 0.02 0.38) = 0.013% QB ALA 120 - HZ2 TRP 87 3.571% * 0.0128% (0.02 0.02 0.02) = 0.013% HG LEU 115 - HZ2 TRP 87 3.571% * 0.0128% (0.02 0.02 0.02) = 0.013% HG LEU 80 - HZ2 TRP 87 3.571% * 0.0076% (0.01 0.02 0.02) = 0.008% QB ALA 110 - HZ2 TRP 87 3.571% * 0.0067% (0.01 0.02 0.02) = 0.007% HB3 LEU 40 - HZ2 TRP 87 3.571% * 0.0067% (0.01 0.02 0.02) = 0.007% HG12 ILE 19 - HZ2 TRP 87 3.571% * 0.0053% (0.01 0.02 0.02) = 0.005% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 939 (1.27, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 0.977, support = 5.43, residual support = 80.8: QG2 ILE 56 - HN ILE 56 5.000% * 88.3989% (1.00 6.10 91.46) = 88.399% kept HG3 LYS+ 38 - HN ILE 56 5.000% * 5.4190% (0.95 0.40 0.02) = 5.419% kept QB ALA 34 - HN ILE 56 5.000% * 4.4468% (0.95 0.32 0.02) = 4.447% kept QB ALA 91 - HN ILE 56 5.000% * 0.9812% (0.73 0.09 0.02) = 0.981% QG2 THR 39 - HN ILE 56 5.000% * 0.2104% (0.73 0.02 0.02) = 0.210% QG2 THR 23 - HN ILE 56 5.000% * 0.1875% (0.65 0.02 0.02) = 0.187% HG13 ILE 19 - HN ILE 56 5.000% * 0.1088% (0.38 0.02 0.02) = 0.109% HG3 LYS+ 99 - HN ILE 56 5.000% * 0.0645% (0.22 0.02 0.02) = 0.065% HG2 LYS+ 74 - HN ILE 56 5.000% * 0.0573% (0.20 0.02 0.02) = 0.057% HG LEU 71 - HN ILE 56 5.000% * 0.0507% (0.18 0.02 0.02) = 0.051% QG2 ILE 56 - HZ2 TRP 87 5.000% * 0.0126% (0.04 0.02 1.49) = 0.013% QB ALA 34 - HZ2 TRP 87 5.000% * 0.0119% (0.04 0.02 0.02) = 0.012% HG3 LYS+ 38 - HZ2 TRP 87 5.000% * 0.0119% (0.04 0.02 0.72) = 0.012% QB ALA 91 - HZ2 TRP 87 5.000% * 0.0091% (0.03 0.02 0.02) = 0.009% QG2 THR 39 - HZ2 TRP 87 5.000% * 0.0091% (0.03 0.02 0.02) = 0.009% QG2 THR 23 - HZ2 TRP 87 5.000% * 0.0081% (0.03 0.02 0.02) = 0.008% HG13 ILE 19 - HZ2 TRP 87 5.000% * 0.0047% (0.02 0.02 0.02) = 0.005% HG3 LYS+ 99 - HZ2 TRP 87 5.000% * 0.0028% (0.01 0.02 0.02) = 0.003% HG2 LYS+ 74 - HZ2 TRP 87 5.000% * 0.0025% (0.01 0.02 0.02) = 0.002% HG LEU 71 - HZ2 TRP 87 5.000% * 0.0022% (0.01 0.02 0.02) = 0.002% Peak 941 (3.34, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.877, support = 5.12, residual support = 67.1: HD2 ARG+ 54 - HN ARG+ 54 8.333% * 42.8383% (0.95 6.39 133.64) = 42.838% kept HB3 CYS 53 - HN ARG+ 54 8.333% * 34.7182% (0.94 5.22 25.26) = 34.718% kept QB PHE 55 - HN ARG+ 54 8.333% * 16.7482% (0.76 3.12 6.19) = 16.748% kept HB3 CYS 53 - HN ASP- 62 8.333% * 1.9990% (0.18 1.61 1.31) = 1.999% kept HD3 PRO 68 - HN ARG+ 54 8.333% * 1.6851% (0.82 0.29 0.02) = 1.685% kept HD2 ARG+ 54 - HN ASP- 62 8.333% * 1.0502% (0.18 0.84 0.02) = 1.050% kept QB PHE 55 - HN ASP- 62 8.333% * 0.7126% (0.14 0.71 0.02) = 0.713% HD3 PRO 93 - HN ARG+ 54 8.333% * 0.1203% (0.85 0.02 0.02) = 0.120% HB2 PHE 59 - HN ARG+ 54 8.333% * 0.0706% (0.50 0.02 0.02) = 0.071% HD3 PRO 93 - HN ASP- 62 8.333% * 0.0225% (0.16 0.02 0.02) = 0.023% HD3 PRO 68 - HN ASP- 62 8.333% * 0.0218% (0.15 0.02 0.02) = 0.022% HB2 PHE 59 - HN ASP- 62 8.333% * 0.0132% (0.09 0.02 2.33) = 0.013% Peak 944 (2.03, 7.87, 121.30 ppm): 28 chemical-shift based assignments, quality = 0.302, support = 5.52, residual support = 116.5: O HB2 ARG+ 54 - HN ARG+ 54 3.571% * 87.1802% (0.26 10.0 6.30 133.64) = 87.180% kept HB3 PRO 68 - HN ARG+ 54 3.571% * 4.4575% (0.94 1.0 0.29 0.02) = 4.457% kept HB2 LYS+ 111 - HN ARG+ 54 3.571% * 3.9452% (0.76 1.0 0.31 0.02) = 3.945% kept HB2 LYS+ 111 - HN ASP- 62 3.571% * 1.0699% (0.14 1.0 0.46 0.02) = 1.070% kept HB3 PRO 68 - HN ASP- 62 3.571% * 0.7177% (0.18 1.0 0.25 0.02) = 0.718% HG2 PRO 68 - HN ARG+ 54 3.571% * 0.6086% (0.13 1.0 0.29 0.02) = 0.609% HG3 GLN 30 - HN ARG+ 54 3.571% * 0.2720% (0.82 1.0 0.02 0.02) = 0.272% HB2 GLN 17 - HN ARG+ 54 3.571% * 0.2277% (0.69 1.0 0.02 0.02) = 0.228% QB GLU- 15 - HN ARG+ 54 3.571% * 0.2277% (0.69 1.0 0.02 0.02) = 0.228% HB3 GLU- 100 - HN ARG+ 54 3.571% * 0.2028% (0.61 1.0 0.02 0.02) = 0.203% HB2 GLN 30 - HN ARG+ 54 3.571% * 0.1775% (0.54 1.0 0.02 0.02) = 0.178% HB ILE 119 - HN ARG+ 54 3.571% * 0.1775% (0.54 1.0 0.02 0.02) = 0.178% HB3 GLU- 25 - HN ARG+ 54 3.571% * 0.1650% (0.50 1.0 0.02 0.02) = 0.165% HB VAL 108 - HN ARG+ 54 3.571% * 0.1070% (0.32 1.0 0.02 0.02) = 0.107% QB GLU- 114 - HN ARG+ 54 3.571% * 0.0698% (0.21 1.0 0.02 0.02) = 0.070% HB ILE 19 - HN ARG+ 54 3.571% * 0.0549% (0.17 1.0 0.02 0.02) = 0.055% HG3 GLN 30 - HN ASP- 62 3.571% * 0.0509% (0.15 1.0 0.02 0.02) = 0.051% HB2 GLN 17 - HN ASP- 62 3.571% * 0.0426% (0.13 1.0 0.02 0.02) = 0.043% QB GLU- 15 - HN ASP- 62 3.571% * 0.0426% (0.13 1.0 0.02 0.02) = 0.043% HB3 GLU- 100 - HN ASP- 62 3.571% * 0.0380% (0.11 1.0 0.02 0.02) = 0.038% HB2 GLN 30 - HN ASP- 62 3.571% * 0.0332% (0.10 1.0 0.02 0.02) = 0.033% HB ILE 119 - HN ASP- 62 3.571% * 0.0332% (0.10 1.0 0.02 0.02) = 0.033% HB3 GLU- 25 - HN ASP- 62 3.571% * 0.0309% (0.09 1.0 0.02 0.02) = 0.031% HB VAL 108 - HN ASP- 62 3.571% * 0.0200% (0.06 1.0 0.02 0.02) = 0.020% HB2 ARG+ 54 - HN ASP- 62 3.571% * 0.0163% (0.05 1.0 0.02 0.02) = 0.016% QB GLU- 114 - HN ASP- 62 3.571% * 0.0131% (0.04 1.0 0.02 0.02) = 0.013% HB ILE 19 - HN ASP- 62 3.571% * 0.0103% (0.03 1.0 0.02 0.02) = 0.010% HG2 PRO 68 - HN ASP- 62 3.571% * 0.0079% (0.02 1.0 0.02 0.02) = 0.008% Peak 945 (1.86, 7.87, 121.30 ppm): 26 chemical-shift based assignments, quality = 0.807, support = 4.95, residual support = 96.3: HG2 ARG+ 54 - HN ARG+ 54 3.846% * 71.9810% (0.94 6.29 133.64) = 71.981% kept HB3 PRO 52 - HN ARG+ 54 3.846% * 11.6317% (0.29 3.26 1.04) = 11.632% kept QB LYS+ 33 - HN ARG+ 54 3.846% * 3.8981% (0.94 0.34 0.25) = 3.898% kept HG3 PRO 68 - HN ARG+ 54 3.846% * 3.1987% (0.91 0.29 0.02) = 3.199% kept HB ILE 56 - HN ARG+ 54 3.846% * 2.9456% (0.46 0.52 0.24) = 2.946% kept QB LYS+ 81 - HN ARG+ 54 3.846% * 2.1818% (0.87 0.20 0.02) = 2.182% kept HB3 PRO 52 - HN ASP- 62 3.846% * 0.9930% (0.05 1.49 1.77) = 0.993% HG2 ARG+ 54 - HN ASP- 62 3.846% * 0.7779% (0.18 0.36 0.02) = 0.778% HG3 PRO 68 - HN ASP- 62 3.846% * 0.5150% (0.17 0.25 0.02) = 0.515% HB3 LYS+ 38 - HN ARG+ 54 3.846% * 0.3335% (0.32 0.08 0.67) = 0.333% HG LEU 123 - HN ASP- 62 3.846% * 0.2461% (0.05 0.37 0.02) = 0.246% HB3 ASP- 105 - HN ARG+ 54 3.846% * 0.2306% (0.94 0.02 0.02) = 0.231% HB ILE 103 - HN ARG+ 54 3.846% * 0.2265% (0.93 0.02 0.02) = 0.227% HB3 GLN 90 - HN ARG+ 54 3.846% * 0.2230% (0.91 0.02 0.02) = 0.223% QB LYS+ 106 - HN ARG+ 54 3.846% * 0.2072% (0.85 0.02 0.02) = 0.207% HG LEU 123 - HN ARG+ 54 3.846% * 0.0713% (0.29 0.02 0.02) = 0.071% HB3 GLN 30 - HN ARG+ 54 3.846% * 0.0457% (0.19 0.02 0.02) = 0.046% HB3 ASP- 105 - HN ASP- 62 3.846% * 0.0431% (0.18 0.02 0.02) = 0.043% QB LYS+ 33 - HN ASP- 62 3.846% * 0.0429% (0.18 0.02 0.02) = 0.043% HB ILE 103 - HN ASP- 62 3.846% * 0.0424% (0.17 0.02 0.02) = 0.042% HB3 GLN 90 - HN ASP- 62 3.846% * 0.0417% (0.17 0.02 0.02) = 0.042% QB LYS+ 81 - HN ASP- 62 3.846% * 0.0399% (0.16 0.02 0.02) = 0.040% QB LYS+ 106 - HN ASP- 62 3.846% * 0.0388% (0.16 0.02 0.02) = 0.039% HB ILE 56 - HN ASP- 62 3.846% * 0.0210% (0.09 0.02 1.03) = 0.021% HB3 LYS+ 38 - HN ASP- 62 3.846% * 0.0147% (0.06 0.02 0.02) = 0.015% HB3 GLN 30 - HN ASP- 62 3.846% * 0.0086% (0.04 0.02 0.02) = 0.009% Peak 946 (1.42, 7.87, 121.30 ppm): 24 chemical-shift based assignments, quality = 0.639, support = 1.03, residual support = 1.44: HG LEU 80 - HN ARG+ 54 4.167% * 35.0746% (0.94 0.62 0.02) = 35.075% kept QB ALA 61 - HN ASP- 62 4.167% * 26.9647% (0.16 2.75 5.26) = 26.965% kept QB ALA 110 - HN ARG+ 54 4.167% * 12.9883% (0.95 0.23 0.02) = 12.988% kept HB2 LEU 80 - HN ARG+ 54 4.167% * 11.0300% (0.65 0.28 0.02) = 11.030% kept HB3 LEU 67 - HN ARG+ 54 4.167% * 3.8537% (0.76 0.08 0.12) = 3.854% kept QG LYS+ 66 - HN ARG+ 54 4.167% * 3.2388% (0.57 0.09 0.02) = 3.239% kept QB ALA 110 - HN ASP- 62 4.167% * 1.1383% (0.18 0.11 0.02) = 1.138% kept HG12 ILE 19 - HN ARG+ 54 4.167% * 1.1253% (0.94 0.02 0.02) = 1.125% kept QB ALA 61 - HN ARG+ 54 4.167% * 1.0480% (0.87 0.02 0.02) = 1.048% kept HD3 LYS+ 121 - HN ARG+ 54 4.167% * 0.5973% (0.50 0.02 0.02) = 0.597% HB3 LYS+ 74 - HN ARG+ 54 4.167% * 0.5526% (0.46 0.02 0.02) = 0.553% HG LEU 73 - HN ARG+ 54 4.167% * 0.4667% (0.39 0.02 0.02) = 0.467% HG2 LYS+ 102 - HN ARG+ 54 4.167% * 0.3504% (0.29 0.02 0.02) = 0.350% QB LEU 98 - HN ARG+ 54 4.167% * 0.2831% (0.24 0.02 0.02) = 0.283% HG LEU 80 - HN ASP- 62 4.167% * 0.2120% (0.18 0.02 0.02) = 0.212% HG12 ILE 19 - HN ASP- 62 4.167% * 0.2105% (0.18 0.02 0.02) = 0.211% HB3 LEU 67 - HN ASP- 62 4.167% * 0.1701% (0.14 0.02 0.02) = 0.170% HB2 LEU 80 - HN ASP- 62 4.167% * 0.1459% (0.12 0.02 0.02) = 0.146% QG LYS+ 66 - HN ASP- 62 4.167% * 0.1288% (0.11 0.02 0.02) = 0.129% HD3 LYS+ 121 - HN ASP- 62 4.167% * 0.1118% (0.09 0.02 0.02) = 0.112% HB3 LYS+ 74 - HN ASP- 62 4.167% * 0.1034% (0.09 0.02 0.02) = 0.103% HG LEU 73 - HN ASP- 62 4.167% * 0.0873% (0.07 0.02 0.02) = 0.087% HG2 LYS+ 102 - HN ASP- 62 4.167% * 0.0656% (0.05 0.02 0.02) = 0.066% QB LEU 98 - HN ASP- 62 4.167% * 0.0530% (0.04 0.02 0.02) = 0.053% Peak 947 (3.96, 9.57, 121.38 ppm): 12 chemical-shift based assignments, quality = 0.459, support = 2.63, residual support = 10.2: O HA2 GLY 51 - HN GLY 51 8.333% * 83.7846% (0.49 10.0 2.21 10.02) = 83.785% kept HD2 PRO 52 - HN GLY 51 8.333% * 15.1139% (0.34 1.0 5.15 12.09) = 15.114% kept QB SER 85 - HN GLY 51 8.333% * 0.1661% (0.97 1.0 0.02 0.02) = 0.166% HA2 GLY 16 - HN GLY 51 8.333% * 0.1661% (0.97 1.0 0.02 0.02) = 0.166% HA ALA 120 - HN GLY 51 8.333% * 0.1628% (0.95 1.0 0.02 0.02) = 0.163% HA LYS+ 65 - HN GLY 51 8.333% * 0.1589% (0.92 1.0 0.02 0.02) = 0.159% QB SER 48 - HN GLY 51 8.333% * 0.1315% (0.76 1.0 0.02 0.02) = 0.132% HB THR 94 - HN GLY 51 8.333% * 0.1114% (0.65 1.0 0.02 0.02) = 0.111% HA LYS+ 121 - HN GLY 51 8.333% * 0.0975% (0.57 1.0 0.02 0.02) = 0.097% QB SER 117 - HN GLY 51 8.333% * 0.0429% (0.25 1.0 0.02 0.02) = 0.043% HA GLN 32 - HN GLY 51 8.333% * 0.0341% (0.20 1.0 0.02 0.02) = 0.034% HA ALA 88 - HN GLY 51 8.333% * 0.0301% (0.18 1.0 0.02 0.02) = 0.030% Peak 948 (2.79, 6.60, 121.96 ppm): 5 chemical-shift based assignments, quality = 0.684, support = 1.53, residual support = 6.08: O QB CYS 50 - HN CYS 50 20.000% * 99.6188% (0.69 10.0 1.54 6.10) = 99.619% kept HB3 ASP- 78 - HN CYS 50 20.000% * 0.1573% (0.84 1.0 0.02 0.02) = 0.157% QE LYS+ 74 - HN CYS 50 20.000% * 0.1367% (0.73 1.0 0.02 0.02) = 0.137% HB3 ASN 69 - HN CYS 50 20.000% * 0.0581% (0.31 1.0 0.02 0.02) = 0.058% HB3 HIS 122 - HN CYS 50 20.000% * 0.0291% (0.15 1.0 0.02 0.02) = 0.029% Peak 949 (0.39, 6.60, 121.96 ppm): 4 chemical-shift based assignments, quality = 0.565, support = 1.3, residual support = 1.42: QB ALA 47 - HN CYS 50 25.000% * 44.6964% (0.57 1.71 2.63) = 44.696% kept QB ALA 64 - HN CYS 50 25.000% * 26.5499% (0.73 0.79 0.41) = 26.550% kept QG1 VAL 42 - HN CYS 50 25.000% * 25.3172% (0.45 1.22 0.54) = 25.317% kept HG2 LYS+ 112 - HN CYS 50 25.000% * 3.4366% (0.18 0.42 0.02) = 3.437% kept Peak 950 (3.96, 6.63, 116.57 ppm): 12 chemical-shift based assignments, quality = 0.293, support = 3.15, residual support = 12.6: O HA SER 48 - HN TRP 49 8.333% * 70.0713% (0.22 10.0 3.08 13.07) = 70.071% kept QB SER 48 - HN TRP 49 8.333% * 26.4014% (0.45 1.0 3.74 13.07) = 26.401% kept QB SER 85 - HN TRP 49 8.333% * 1.9563% (0.97 1.0 0.13 0.02) = 1.956% kept HA LYS+ 65 - HN TRP 49 8.333% * 0.3120% (0.99 1.0 0.02 0.02) = 0.312% HA2 GLY 16 - HN TRP 49 8.333% * 0.3037% (0.97 1.0 0.02 0.02) = 0.304% HA ALA 120 - HN TRP 49 8.333% * 0.2162% (0.69 1.0 0.02 0.02) = 0.216% HD2 PRO 52 - HN TRP 49 8.333% * 0.2036% (0.65 1.0 0.02 0.44) = 0.204% HA GLN 32 - HN TRP 49 8.333% * 0.1411% (0.45 1.0 0.02 0.02) = 0.141% HA ALA 88 - HN TRP 49 8.333% * 0.1294% (0.41 1.0 0.02 0.02) = 0.129% HB THR 94 - HN TRP 49 8.333% * 0.1074% (0.34 1.0 0.02 0.02) = 0.107% HA LYS+ 121 - HN TRP 49 8.333% * 0.0875% (0.28 1.0 0.02 0.37) = 0.088% HA2 GLY 51 - HN TRP 49 8.333% * 0.0701% (0.22 1.0 0.02 0.02) = 0.070% Peak 952 (3.15, 6.63, 116.57 ppm): 2 chemical-shift based assignments, quality = 0.8, support = 3.81, residual support = 70.3: O HB3 TRP 49 - HN TRP 49 50.000% * 99.8958% (0.80 10.0 3.81 70.36) = 99.896% kept HB3 PHE 59 - HN TRP 49 50.000% * 0.1042% (0.84 1.0 0.02 0.02) = 0.104% Peak 954 (3.96, 9.44, 119.76 ppm): 12 chemical-shift based assignments, quality = 0.369, support = 2.14, residual support = 7.78: O QB SER 48 - HN SER 48 8.333% * 65.6793% (0.45 10.0 1.95 7.85) = 65.679% kept O HA SER 48 - HN SER 48 8.333% * 33.4264% (0.22 10.0 2.56 7.85) = 33.426% kept HA LYS+ 65 - HN SER 48 8.333% * 0.1488% (0.99 1.0 0.02 0.02) = 0.149% QB SER 85 - HN SER 48 8.333% * 0.1449% (0.97 1.0 0.02 0.02) = 0.145% HA2 GLY 16 - HN SER 48 8.333% * 0.1449% (0.97 1.0 0.02 0.02) = 0.145% HA ALA 120 - HN SER 48 8.333% * 0.1031% (0.69 1.0 0.02 0.02) = 0.103% HD2 PRO 52 - HN SER 48 8.333% * 0.0971% (0.65 1.0 0.02 0.02) = 0.097% HA GLN 32 - HN SER 48 8.333% * 0.0673% (0.45 1.0 0.02 0.02) = 0.067% HA ALA 88 - HN SER 48 8.333% * 0.0617% (0.41 1.0 0.02 0.02) = 0.062% HB THR 94 - HN SER 48 8.333% * 0.0512% (0.34 1.0 0.02 0.02) = 0.051% HA LYS+ 121 - HN SER 48 8.333% * 0.0417% (0.28 1.0 0.02 0.02) = 0.042% HA2 GLY 51 - HN SER 48 8.333% * 0.0334% (0.22 1.0 0.02 0.02) = 0.033% Peak 955 (0.38, 9.44, 119.76 ppm): 4 chemical-shift based assignments, quality = 0.831, support = 2.93, residual support = 3.26: QB ALA 47 - HN SER 48 25.000% * 70.8290% (0.90 3.75 4.54) = 70.829% kept QG1 VAL 42 - HN SER 48 25.000% * 19.2813% (0.80 1.14 0.21) = 19.281% kept HG2 LYS+ 112 - HN SER 48 25.000% * 5.5328% (0.45 0.59 0.02) = 5.533% kept QB ALA 64 - HN SER 48 25.000% * 4.3570% (0.38 0.55 0.02) = 4.357% kept Peak 957 (3.40, 7.01, 120.97 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 0.02, residual support = 0.02: HB2 PHE 60 - HN ALA 47 50.000% * 52.2208% (0.84 0.02 0.02) = 52.221% kept HB2 TRP 87 - HN ALA 47 50.000% * 47.7792% (0.76 0.02 0.02) = 47.779% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 958 (2.79, 7.01, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.872, support = 0.806, residual support = 1.48: QB CYS 50 - HN ALA 47 20.000% * 54.3623% (0.97 1.07 2.63) = 54.362% kept HB3 ASN 69 - HN ALA 47 20.000% * 20.8898% (0.65 0.61 0.20) = 20.890% kept QE LYS+ 74 - HN ALA 47 20.000% * 20.8285% (0.98 0.40 0.02) = 20.828% kept HB2 PHE 72 - HN ALA 47 20.000% * 3.4081% (0.22 0.29 0.02) = 3.408% kept HB3 ASP- 78 - HN ALA 47 20.000% * 0.5113% (0.49 0.02 0.15) = 0.511% Peak 959 (0.74, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.945, support = 2.95, residual support = 7.83: QG2 THR 46 - HN ALA 47 16.667% * 94.9916% (0.97 3.11 8.24) = 94.992% kept QG2 VAL 18 - HN ALA 47 16.667% * 3.1360% (0.90 0.11 0.02) = 3.136% kept QD1 ILE 19 - HN ALA 47 16.667% * 0.5994% (0.95 0.02 0.02) = 0.599% QD2 LEU 104 - HN ALA 47 16.667% * 0.5293% (0.84 0.02 0.02) = 0.529% QG1 VAL 43 - HN ALA 47 16.667% * 0.4353% (0.69 0.02 0.02) = 0.435% QG1 VAL 41 - HN ALA 47 16.667% * 0.3084% (0.49 0.02 0.02) = 0.308% Peak 960 (0.39, 7.01, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.571, support = 2.05, residual support = 8.46: O QB ALA 47 - HN ALA 47 25.000% * 94.9913% (0.57 10.0 2.13 8.90) = 94.991% kept QB ALA 64 - HN ALA 47 25.000% * 4.5951% (0.73 1.0 0.75 0.02) = 4.595% kept QG1 VAL 42 - HN ALA 47 25.000% * 0.3843% (0.45 1.0 0.10 0.59) = 0.384% HG2 LYS+ 112 - HN ALA 47 25.000% * 0.0294% (0.18 1.0 0.02 0.02) = 0.029% Peak 961 (3.47, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.293, support = 2.82, residual support = 26.5: O HB THR 46 - HN THR 46 25.000% * 91.0769% (0.25 10.0 3.04 29.12) = 91.077% kept HA LYS+ 112 - HN THR 46 25.000% * 8.6207% (0.76 1.0 0.62 0.02) = 8.621% kept HB2 HIS 122 - HN THR 46 25.000% * 0.1778% (0.49 1.0 0.02 0.02) = 0.178% HB2 HIS 22 - HN THR 46 25.000% * 0.1246% (0.34 1.0 0.02 0.02) = 0.125% Peak 962 (1.32, 8.46, 117.19 ppm): 9 chemical-shift based assignments, quality = 0.717, support = 1.56, residual support = 2.9: QG2 THR 77 - HN THR 46 11.111% * 40.7480% (0.61 2.80 7.08) = 40.748% kept QB ALA 88 - HN THR 46 11.111% * 17.8124% (0.95 0.79 0.02) = 17.812% kept HG2 LYS+ 38 - HN THR 46 11.111% * 12.7843% (0.97 0.55 0.02) = 12.784% kept HG2 LYS+ 99 - HN THR 46 11.111% * 11.8068% (0.90 0.55 0.02) = 11.807% kept HB3 ASP- 44 - HN THR 46 11.111% * 7.7829% (0.22 1.46 0.12) = 7.783% kept HG2 LYS+ 111 - HN THR 46 11.111% * 6.5967% (0.65 0.43 0.02) = 6.597% kept HB2 LEU 31 - HN THR 46 11.111% * 2.1238% (0.57 0.16 0.02) = 2.124% kept HB3 LEU 80 - HN THR 46 11.111% * 0.1971% (0.41 0.02 0.02) = 0.197% HB2 LEU 63 - HN THR 46 11.111% * 0.1480% (0.31 0.02 0.02) = 0.148% Peak 963 (1.03, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.841, support = 0.0583, residual support = 0.02: QD1 ILE 119 - HN THR 46 25.000% * 59.5842% (0.80 0.08 0.02) = 59.584% kept QG2 VAL 108 - HN THR 46 25.000% * 17.4854% (0.99 0.02 0.02) = 17.485% kept HB2 LEU 104 - HN THR 46 25.000% * 17.4854% (0.99 0.02 0.02) = 17.485% kept HG3 LYS+ 112 - HN THR 46 25.000% * 5.4450% (0.31 0.02 0.02) = 5.445% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 964 (0.75, 8.46, 117.19 ppm): 8 chemical-shift based assignments, quality = 0.938, support = 2.41, residual support = 19.9: QG2 THR 46 - HN THR 46 12.500% * 67.6209% (0.97 3.15 29.12) = 67.621% kept QG2 VAL 18 - HN THR 46 12.500% * 23.0454% (1.00 1.04 0.71) = 23.045% kept QD1 ILE 19 - HN THR 46 12.500% * 8.1431% (0.69 0.53 1.10) = 8.143% kept QG1 VAL 43 - HN THR 46 12.500% * 0.4208% (0.95 0.02 0.02) = 0.421% QG1 VAL 41 - HN THR 46 12.500% * 0.3562% (0.80 0.02 0.02) = 0.356% QD2 LEU 104 - HN THR 46 12.500% * 0.2340% (0.53 0.02 0.02) = 0.234% HG LEU 31 - HN THR 46 12.500% * 0.1109% (0.25 0.02 0.02) = 0.111% QD2 LEU 73 - HN THR 46 12.500% * 0.0686% (0.15 0.02 0.02) = 0.069% Peak 965 (0.45, 8.46, 117.19 ppm): 2 chemical-shift based assignments, quality = 0.883, support = 1.23, residual support = 0.74: QG1 VAL 75 - HN THR 46 50.000% * 74.8582% (0.92 1.45 0.92) = 74.858% kept QD1 LEU 115 - HN THR 46 50.000% * 25.1418% (0.76 0.59 0.22) = 25.142% kept Peak 966 (3.96, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.656, support = 2.76, residual support = 15.5: HB THR 94 - HN PHE 45 8.333% * 81.6428% (0.65 3.32 18.97) = 81.643% kept QB SER 85 - HN PHE 45 8.333% * 13.0177% (0.97 0.36 0.02) = 13.018% kept HA GLN 32 - HN PHE 45 8.333% * 1.2234% (0.20 0.16 0.02) = 1.223% kept HA2 GLY 16 - HN PHE 45 8.333% * 0.7333% (0.97 0.02 0.02) = 0.733% HA ALA 120 - HN PHE 45 8.333% * 0.7188% (0.95 0.02 0.02) = 0.719% HA LYS+ 65 - HN PHE 45 8.333% * 0.7014% (0.92 0.02 0.02) = 0.701% QB SER 48 - HN PHE 45 8.333% * 0.5807% (0.76 0.02 0.02) = 0.581% HA LYS+ 121 - HN PHE 45 8.333% * 0.4302% (0.57 0.02 0.02) = 0.430% HA2 GLY 51 - HN PHE 45 8.333% * 0.3699% (0.49 0.02 0.02) = 0.370% HD2 PRO 52 - HN PHE 45 8.333% * 0.2592% (0.34 0.02 0.02) = 0.259% QB SER 117 - HN PHE 45 8.333% * 0.1895% (0.25 0.02 0.02) = 0.189% HA ALA 88 - HN PHE 45 8.333% * 0.1331% (0.18 0.02 1.96) = 0.133% Peak 967 (3.06, 8.74, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.985, support = 3.48, residual support = 67.7: O HB2 PHE 45 - HN PHE 45 33.333% * 99.3994% (0.99 10.0 3.50 68.06) = 99.399% kept QE LYS+ 111 - HN PHE 45 33.333% * 0.5556% (0.98 1.0 0.11 2.69) = 0.556% HB2 CYS 21 - HN PHE 45 33.333% * 0.0450% (0.45 1.0 0.02 0.02) = 0.045% Peak 968 (2.43, 8.74, 125.75 ppm): 6 chemical-shift based assignments, quality = 0.86, support = 3.77, residual support = 67.5: O HB3 PHE 45 - HN PHE 45 16.667% * 99.1484% (0.87 10.0 3.80 68.06) = 99.148% kept QE LYS+ 112 - HN PHE 45 16.667% * 0.5604% (0.87 1.0 0.11 0.36) = 0.560% HG2 GLU- 29 - HN PHE 45 16.667% * 0.1055% (0.92 1.0 0.02 0.02) = 0.106% HB3 ASP- 86 - HN PHE 45 16.667% * 0.0915% (0.80 1.0 0.02 0.02) = 0.092% HB VAL 107 - HN PHE 45 16.667% * 0.0512% (0.45 1.0 0.02 0.02) = 0.051% HB3 ASP- 62 - HN PHE 45 16.667% * 0.0429% (0.38 1.0 0.02 0.02) = 0.043% Peak 969 (1.33, 8.74, 125.75 ppm): 13 chemical-shift based assignments, quality = 0.66, support = 2.08, residual support = 5.15: HB3 ASP- 44 - HN PHE 45 7.692% * 24.5580% (0.49 4.05 14.65) = 24.558% kept QB ALA 88 - HN PHE 45 7.692% * 16.3163% (0.69 1.91 1.96) = 16.316% kept HB2 LEU 31 - HN PHE 45 7.692% * 12.8445% (0.87 1.19 1.42) = 12.844% kept HG2 LYS+ 99 - HN PHE 45 7.692% * 10.2277% (1.00 0.82 0.36) = 10.228% kept HG2 LYS+ 38 - HN PHE 45 7.692% * 9.9097% (0.97 0.82 0.28) = 9.910% kept QG2 THR 77 - HN PHE 45 7.692% * 9.0193% (0.31 2.34 5.40) = 9.019% kept HG2 LYS+ 111 - HN PHE 45 7.692% * 8.4149% (0.92 0.73 2.69) = 8.415% kept HB3 PRO 93 - HN PHE 45 7.692% * 5.4008% (0.15 2.81 4.84) = 5.401% kept QB ALA 84 - HN PHE 45 7.692% * 2.8294% (0.18 1.30 0.34) = 2.829% kept HB3 LEU 80 - HN PHE 45 7.692% * 0.1810% (0.73 0.02 0.02) = 0.181% HB2 LEU 63 - HN PHE 45 7.692% * 0.1512% (0.61 0.02 0.02) = 0.151% QB ALA 124 - HN PHE 45 7.692% * 0.0850% (0.34 0.02 0.02) = 0.085% HG LEU 98 - HN PHE 45 7.692% * 0.0622% (0.25 0.02 0.02) = 0.062% Peak 970 (0.08, 8.74, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.874, support = 1.06, residual support = 4.73: QD1 ILE 89 - HN PHE 45 33.333% * 40.1627% (0.80 1.33 8.29) = 40.163% kept QG2 VAL 83 - HN PHE 45 33.333% * 36.5367% (0.98 0.98 2.93) = 36.537% kept QD2 LEU 31 - HN PHE 45 33.333% * 23.3006% (0.84 0.74 1.42) = 23.301% kept Peak 971 (2.42, 8.46, 117.19 ppm): 7 chemical-shift based assignments, quality = 0.987, support = 3.39, residual support = 7.24: HB3 PHE 45 - HN THR 46 14.286% * 85.7278% (1.00 3.89 8.44) = 85.728% kept QE LYS+ 112 - HN THR 46 14.286% * 11.4902% (1.00 0.52 0.02) = 11.490% kept HB VAL 107 - HN THR 46 14.286% * 2.1455% (0.80 0.12 0.02) = 2.146% kept HG2 GLU- 29 - HN THR 46 14.286% * 0.2682% (0.61 0.02 0.02) = 0.268% HB3 ASP- 86 - HN THR 46 14.286% * 0.1982% (0.45 0.02 0.02) = 0.198% QG GLN 32 - HN THR 46 14.286% * 0.1102% (0.25 0.02 0.02) = 0.110% HB3 ASP- 62 - HN THR 46 14.286% * 0.0598% (0.14 0.02 0.02) = 0.060% Peak 973 (6.59, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 0.761, residual support = 1.2: T HN VAL 83 - HN CYS 53 50.000% * 90.5951% (0.97 10.00 0.75 0.92) = 90.595% kept HN CYS 50 - HN CYS 53 50.000% * 9.4049% (0.87 1.00 0.87 3.83) = 9.405% kept Peak 974 (4.53, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.606, support = 7.56, residual support = 47.7: O HA PRO 52 - HN CYS 53 50.000% * 99.8358% (0.61 10.0 7.57 47.81) = 99.836% kept HA LYS+ 111 - HN CYS 53 50.000% * 0.1642% (1.00 1.0 0.02 0.02) = 0.164% Peak 975 (4.16, 8.09, 110.83 ppm): 7 chemical-shift based assignments, quality = 0.894, support = 4.59, residual support = 39.4: O HA CYS 53 - HN CYS 53 14.286% * 99.7036% (0.90 10.0 4.60 39.55) = 99.704% kept HA THR 26 - HN CYS 53 14.286% * 0.0850% (0.76 1.0 0.02 0.02) = 0.085% HA ILE 19 - HN CYS 53 14.286% * 0.0719% (0.65 1.0 0.02 0.02) = 0.072% HA GLU- 114 - HN CYS 53 14.286% * 0.0457% (0.41 1.0 0.02 0.02) = 0.046% HA GLU- 25 - HN CYS 53 14.286% * 0.0457% (0.41 1.0 0.02 0.02) = 0.046% HA1 GLY 101 - HN CYS 53 14.286% * 0.0309% (0.28 1.0 0.02 0.02) = 0.031% HA ALA 34 - HN CYS 53 14.286% * 0.0172% (0.15 1.0 0.02 0.02) = 0.017% Peak 976 (3.96, 8.09, 110.83 ppm): 12 chemical-shift based assignments, quality = 0.382, support = 6.01, residual support = 30.0: HD2 PRO 52 - HN CYS 53 8.333% * 61.9893% (0.34 7.92 47.81) = 61.989% kept HA2 GLY 51 - HN CYS 53 8.333% * 35.0725% (0.49 3.14 1.00) = 35.072% kept QB SER 85 - HN CYS 53 8.333% * 0.4431% (0.97 0.02 0.02) = 0.443% HA2 GLY 16 - HN CYS 53 8.333% * 0.4431% (0.97 0.02 0.02) = 0.443% HA ALA 120 - HN CYS 53 8.333% * 0.4344% (0.95 0.02 0.02) = 0.434% HA LYS+ 65 - HN CYS 53 8.333% * 0.4239% (0.92 0.02 0.02) = 0.424% QB SER 48 - HN CYS 53 8.333% * 0.3509% (0.76 0.02 0.02) = 0.351% HB THR 94 - HN CYS 53 8.333% * 0.2971% (0.65 0.02 0.02) = 0.297% HA LYS+ 121 - HN CYS 53 8.333% * 0.2600% (0.57 0.02 0.02) = 0.260% QB SER 117 - HN CYS 53 8.333% * 0.1145% (0.25 0.02 0.02) = 0.114% HA GLN 32 - HN CYS 53 8.333% * 0.0909% (0.20 0.02 0.02) = 0.091% HA ALA 88 - HN CYS 53 8.333% * 0.0804% (0.18 0.02 0.02) = 0.080% Peak 977 (3.82, 8.09, 110.83 ppm): 6 chemical-shift based assignments, quality = 0.906, support = 4.86, residual support = 39.7: O HB2 CYS 53 - HN CYS 53 16.667% * 82.1030% (0.98 10.0 4.74 39.55) = 82.103% kept HD3 PRO 52 - HN CYS 53 16.667% * 14.9919% (0.57 1.0 6.32 47.81) = 14.992% kept HA VAL 83 - HN CYS 53 16.667% * 1.7783% (0.57 1.0 0.75 0.92) = 1.778% kept HD2 PRO 58 - HN CYS 53 16.667% * 1.0285% (0.65 1.0 0.38 0.02) = 1.028% kept HA GLN 30 - HN CYS 53 16.667% * 0.0542% (0.65 1.0 0.02 0.02) = 0.054% HA GLU- 100 - HN CYS 53 16.667% * 0.0441% (0.53 1.0 0.02 0.02) = 0.044% Peak 978 (3.33, 8.09, 110.83 ppm): 6 chemical-shift based assignments, quality = 0.954, support = 5.59, residual support = 35.3: O HB3 CYS 53 - HN CYS 53 16.667% * 79.0059% (0.97 10.0 6.15 39.55) = 79.006% kept HD2 ARG+ 54 - HN CYS 53 16.667% * 16.2179% (0.92 1.0 4.29 25.26) = 16.218% kept QB PHE 55 - HN CYS 53 16.667% * 3.0832% (0.97 1.0 0.78 0.02) = 3.083% kept HB2 PHE 59 - HN CYS 53 16.667% * 1.5301% (0.76 1.0 0.49 0.02) = 1.530% kept HD3 PRO 93 - HN CYS 53 16.667% * 0.0817% (1.00 1.0 0.02 0.02) = 0.082% HD3 PRO 68 - HN CYS 53 16.667% * 0.0811% (0.99 1.0 0.02 0.02) = 0.081% Peak 979 (2.79, 8.09, 110.83 ppm): 5 chemical-shift based assignments, quality = 0.67, support = 1.98, residual support = 2.55: QB CYS 50 - HN CYS 53 20.000% * 61.3338% (0.69 2.70 3.83) = 61.334% kept QE LYS+ 74 - HN CYS 53 20.000% * 23.3787% (0.73 0.98 0.76) = 23.379% kept HB3 ASN 69 - HN CYS 53 20.000% * 9.1178% (0.31 0.89 0.26) = 9.118% kept HB3 ASP- 78 - HN CYS 53 20.000% * 6.0679% (0.84 0.22 0.02) = 6.068% kept HB3 HIS 122 - HN CYS 53 20.000% * 0.1019% (0.15 0.02 0.02) = 0.102% Peak 980 (2.30, 8.09, 110.83 ppm): 11 chemical-shift based assignments, quality = 0.251, support = 6.68, residual support = 44.1: HG2 PRO 52 - HN CYS 53 9.091% * 92.2936% (0.25 7.23 47.81) = 92.294% kept HB2 GLU- 79 - HN CYS 53 9.091% * 3.4675% (0.61 0.11 0.02) = 3.468% kept QB MET 11 - HN CYS 53 9.091% * 0.8199% (0.80 0.02 0.02) = 0.820% HG2 MET 92 - HN CYS 53 9.091% * 0.7825% (0.76 0.02 0.02) = 0.783% HG3 GLU- 36 - HN CYS 53 9.091% * 0.7825% (0.76 0.02 0.02) = 0.783% QG GLU- 114 - HN CYS 53 9.091% * 0.7034% (0.69 0.02 0.02) = 0.703% QG GLU- 15 - HN CYS 53 9.091% * 0.3493% (0.34 0.02 0.02) = 0.349% HB2 ASP- 44 - HN CYS 53 9.091% * 0.2553% (0.25 0.02 0.02) = 0.255% QG GLU- 14 - HN CYS 53 9.091% * 0.2280% (0.22 0.02 0.02) = 0.228% HB3 PHE 72 - HN CYS 53 9.091% * 0.1793% (0.18 0.02 0.02) = 0.179% QG GLN 90 - HN CYS 53 9.091% * 0.1386% (0.14 0.02 0.02) = 0.139% Peak 981 (2.08, 8.09, 110.83 ppm): 8 chemical-shift based assignments, quality = 0.911, support = 6.64, residual support = 43.9: HG3 PRO 52 - HN CYS 53 12.500% * 87.6624% (0.98 7.23 47.81) = 87.662% kept HB2 ARG+ 54 - HN CYS 53 12.500% * 7.8814% (0.18 3.64 25.26) = 7.881% kept HG2 MET 11 - HN CYS 53 12.500% * 3.7628% (1.00 0.30 0.02) = 3.763% kept HB2 GLU- 14 - HN CYS 53 12.500% * 0.2469% (1.00 0.02 0.02) = 0.247% HG2 PRO 58 - HN CYS 53 12.500% * 0.2425% (0.98 0.02 0.02) = 0.243% HB2 PRO 93 - HN CYS 53 12.500% * 0.1017% (0.41 0.02 0.02) = 0.102% HB2 PRO 68 - HN CYS 53 12.500% * 0.0688% (0.28 0.02 0.02) = 0.069% HB VAL 108 - HN CYS 53 12.500% * 0.0335% (0.14 0.02 0.02) = 0.033% Peak 982 (1.85, 8.09, 110.83 ppm): 13 chemical-shift based assignments, quality = 0.695, support = 6.8, residual support = 42.1: O HB3 PRO 52 - HN CYS 53 7.692% * 77.3194% (0.65 10.0 7.78 47.81) = 77.319% kept HG2 ARG+ 54 - HN CYS 53 7.692% * 20.4846% (0.90 1.0 3.82 25.26) = 20.485% kept QB LYS+ 33 - HN CYS 53 7.692% * 1.4710% (0.76 1.0 0.32 0.02) = 1.471% kept HG3 PRO 68 - HN CYS 53 7.692% * 0.1131% (0.95 1.0 0.02 0.02) = 0.113% HB ILE 103 - HN CYS 53 7.692% * 0.1103% (0.92 1.0 0.02 0.02) = 0.110% HB3 ASP- 105 - HN CYS 53 7.692% * 0.1037% (0.87 1.0 0.02 0.02) = 0.104% HB3 GLN 90 - HN CYS 53 7.692% * 0.0821% (0.69 1.0 0.02 0.02) = 0.082% HG LEU 123 - HN CYS 53 7.692% * 0.0773% (0.65 1.0 0.02 0.02) = 0.077% QB LYS+ 81 - HN CYS 53 7.692% * 0.0725% (0.61 1.0 0.02 0.02) = 0.072% QB LYS+ 106 - HN CYS 53 7.692% * 0.0677% (0.57 1.0 0.02 0.02) = 0.068% HG12 ILE 103 - HN CYS 53 7.692% * 0.0449% (0.38 1.0 0.02 0.02) = 0.045% HB VAL 41 - HN CYS 53 7.692% * 0.0298% (0.25 1.0 0.02 0.02) = 0.030% HB ILE 56 - HN CYS 53 7.692% * 0.0237% (0.20 1.0 0.02 0.02) = 0.024% Peak 983 (8.05, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.752, support = 4.62, residual support = 29.1: T HN GLN 32 - HN LEU 31 12.500% * 83.9056% (0.78 10.00 5.26 34.37) = 83.906% kept HN SER 85 - HN LEU 31 12.500% * 8.1742% (0.93 1.00 1.63 0.49) = 8.174% kept T HN GLN 32 - HN PHE 55 12.500% * 5.6719% (0.38 10.00 0.28 0.02) = 5.672% kept HN ALA 34 - HN LEU 31 12.500% * 2.1545% (0.14 1.00 2.78 8.52) = 2.155% kept HN SER 85 - HN PHE 55 12.500% * 0.0489% (0.45 1.00 0.02 0.02) = 0.049% HN THR 94 - HN LEU 31 12.500% * 0.0250% (0.23 1.00 0.02 0.02) = 0.025% HN THR 94 - HN PHE 55 12.500% * 0.0122% (0.11 1.00 0.02 0.02) = 0.012% HN ALA 34 - HN PHE 55 12.500% * 0.0076% (0.07 1.00 0.02 0.02) = 0.008% Peak 984 (8.29, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.506, support = 4.54, residual support = 17.3: T HN GLN 30 - HN LEU 31 12.500% * 54.2156% (0.53 10.00 6.41 30.64) = 54.216% kept T HN GLN 30 - HN PHE 55 12.500% * 26.4476% (0.26 10.00 2.26 2.09) = 26.448% kept HN GLU- 29 - HN LEU 31 12.500% * 13.3443% (0.91 1.00 2.84 0.65) = 13.344% kept HN ASP- 86 - HN LEU 31 12.500% * 5.1743% (0.60 1.00 1.67 0.34) = 5.174% kept HN GLU- 29 - HN PHE 55 12.500% * 0.7484% (0.44 1.00 0.33 0.02) = 0.748% HN ASP- 86 - HN PHE 55 12.500% * 0.0302% (0.29 1.00 0.02 0.02) = 0.030% HN VAL 18 - HN LEU 31 12.500% * 0.0266% (0.26 1.00 0.02 0.02) = 0.027% HN VAL 18 - HN PHE 55 12.500% * 0.0130% (0.13 1.00 0.02 0.02) = 0.013% Peak 985 (4.47, 7.84, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.483, support = 2.85, residual support = 15.2: O HA PHE 55 - HN PHE 55 8.333% * 90.9361% (0.48 10.0 3.09 16.66) = 90.936% kept HA PHE 55 - HN LEU 31 8.333% * 3.1007% (0.37 1.0 0.90 0.98) = 3.101% kept HA GLN 90 - HN LEU 31 8.333% * 1.9790% (0.48 1.0 0.44 0.02) = 1.979% kept HA GLN 90 - HN PHE 55 8.333% * 1.8271% (0.64 1.0 0.30 0.02) = 1.827% kept HA ALA 110 - HN PHE 55 8.333% * 1.7390% (0.71 1.0 0.26 0.02) = 1.739% kept HA ALA 110 - HN LEU 31 8.333% * 0.1019% (0.54 1.0 0.02 0.02) = 0.102% HA VAL 107 - HN PHE 55 8.333% * 0.0849% (0.45 1.0 0.02 0.02) = 0.085% HA VAL 107 - HN LEU 31 8.333% * 0.0643% (0.34 1.0 0.02 0.02) = 0.064% HA ALA 91 - HN PHE 55 8.333% * 0.0616% (0.33 1.0 0.02 0.02) = 0.062% HA ALA 91 - HN LEU 31 8.333% * 0.0467% (0.25 1.0 0.02 0.02) = 0.047% HA TRP 27 - HN PHE 55 8.333% * 0.0334% (0.18 1.0 0.02 0.02) = 0.033% HA TRP 27 - HN LEU 31 8.333% * 0.0253% (0.13 1.0 0.02 15.20) = 0.025% Peak 986 (3.33, 7.84, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.759, support = 3.11, residual support = 14.3: O QB PHE 55 - HN PHE 55 8.333% * 80.3860% (0.79 10.0 3.11 16.66) = 80.386% kept HD2 ARG+ 54 - HN PHE 55 8.333% * 14.0744% (0.69 1.0 4.00 6.19) = 14.074% kept HB3 CYS 53 - HN PHE 55 8.333% * 3.9150% (0.73 1.0 1.05 0.02) = 3.915% kept HB2 PHE 59 - HN PHE 55 8.333% * 0.7667% (0.66 1.0 0.23 0.02) = 0.767% QB PHE 55 - HN LEU 31 8.333% * 0.2400% (0.60 1.0 0.08 0.98) = 0.240% HB3 CYS 53 - HN LEU 31 8.333% * 0.2285% (0.56 1.0 0.08 0.02) = 0.229% HD3 PRO 68 - HN PHE 55 8.333% * 0.0811% (0.79 1.0 0.02 0.02) = 0.081% HD3 PRO 93 - HN PHE 55 8.333% * 0.0809% (0.79 1.0 0.02 0.02) = 0.081% HD3 PRO 68 - HN LEU 31 8.333% * 0.0614% (0.60 1.0 0.02 0.02) = 0.061% HD3 PRO 93 - HN LEU 31 8.333% * 0.0613% (0.60 1.0 0.02 0.02) = 0.061% HD2 ARG+ 54 - HN LEU 31 8.333% * 0.0533% (0.52 1.0 0.02 0.02) = 0.053% HB2 PHE 59 - HN LEU 31 8.333% * 0.0513% (0.50 1.0 0.02 0.02) = 0.051% Peak 987 (4.14, 7.84, 118.81 ppm): 16 chemical-shift based assignments, quality = 0.336, support = 2.81, residual support = 7.43: O HA ARG+ 54 - HN PHE 55 6.250% * 61.6243% (0.25 10.0 2.74 6.19) = 61.624% kept HA ASN 28 - HN LEU 31 6.250% * 25.7673% (0.50 1.0 4.08 12.82) = 25.767% kept HA THR 26 - HN LEU 31 6.250% * 4.8587% (0.39 1.0 0.99 0.11) = 4.859% kept HA ALA 34 - HN LEU 31 6.250% * 3.4727% (0.58 1.0 0.48 8.52) = 3.473% kept HA LEU 115 - HN LEU 31 6.250% * 1.8899% (0.52 1.0 0.29 0.26) = 1.890% kept HA GLU- 114 - HN LEU 31 6.250% * 1.0615% (0.57 1.0 0.15 0.22) = 1.062% kept HA1 GLY 101 - HN PHE 55 6.250% * 0.1992% (0.79 1.0 0.02 0.02) = 0.199% HA ALA 34 - HN PHE 55 6.250% * 0.1927% (0.77 1.0 0.02 0.02) = 0.193% HA GLU- 114 - HN PHE 55 6.250% * 0.1889% (0.75 1.0 0.02 0.02) = 0.189% HA LEU 115 - HN PHE 55 6.250% * 0.1732% (0.69 1.0 0.02 2.43) = 0.173% HA ASN 28 - HN PHE 55 6.250% * 0.1668% (0.66 1.0 0.02 0.02) = 0.167% HA1 GLY 101 - HN LEU 31 6.250% * 0.1509% (0.60 1.0 0.02 0.02) = 0.151% HA THR 26 - HN PHE 55 6.250% * 0.1292% (0.51 1.0 0.02 0.02) = 0.129% HA ARG+ 54 - HN LEU 31 6.250% * 0.0467% (0.19 1.0 0.02 0.02) = 0.047% HA ALA 124 - HN PHE 55 6.250% * 0.0445% (0.18 1.0 0.02 0.02) = 0.044% HA ALA 124 - HN LEU 31 6.250% * 0.0337% (0.13 1.0 0.02 0.02) = 0.034% Peak 988 (3.63, 7.85, 118.81 ppm): 2 chemical-shift based assignments, quality = 0.589, support = 6.7, residual support = 191.0: O HA LEU 31 - HN LEU 31 50.000% * 95.6878% (0.60 10.0 6.91 199.57) = 95.688% kept HA LEU 31 - HN PHE 55 50.000% * 4.3122% (0.29 1.0 1.85 0.98) = 4.312% kept Peak 989 (2.03, 7.84, 118.81 ppm): 24 chemical-shift based assignments, quality = 0.549, support = 4.75, residual support = 21.6: HG3 GLN 30 - HN LEU 31 4.167% * 35.5601% (0.60 5.93 30.64) = 35.560% kept HB2 GLN 30 - HN LEU 31 4.167% * 31.0028% (0.48 6.40 30.64) = 31.003% kept HB2 ARG+ 54 - HN PHE 55 4.167% * 12.1548% (0.39 3.13 6.19) = 12.155% kept HB2 GLN 30 - HN PHE 55 4.167% * 10.3785% (0.64 1.62 2.09) = 10.379% kept HG3 GLN 30 - HN PHE 55 4.167% * 9.3926% (0.79 1.19 2.09) = 9.393% kept HB3 GLU- 100 - HN PHE 55 4.167% * 0.1386% (0.69 0.02 0.02) = 0.139% HB3 PRO 68 - HN PHE 55 4.167% * 0.1386% (0.69 0.02 0.02) = 0.139% HB ILE 119 - HN PHE 55 4.167% * 0.1279% (0.64 0.02 0.02) = 0.128% HB3 PRO 68 - HN LEU 31 4.167% * 0.1050% (0.52 0.02 0.02) = 0.105% HB3 GLU- 100 - HN LEU 31 4.167% * 0.1050% (0.52 0.02 0.02) = 0.105% HB ILE 119 - HN LEU 31 4.167% * 0.0969% (0.48 0.02 0.02) = 0.097% HB VAL 108 - HN PHE 55 4.167% * 0.0904% (0.45 0.02 0.02) = 0.090% HB2 LYS+ 111 - HN PHE 55 4.167% * 0.0904% (0.45 0.02 0.02) = 0.090% HB2 GLN 17 - HN PHE 55 4.167% * 0.0778% (0.39 0.02 0.02) = 0.078% QB GLU- 15 - HN PHE 55 4.167% * 0.0778% (0.39 0.02 0.02) = 0.078% HB2 LYS+ 111 - HN LEU 31 4.167% * 0.0685% (0.34 0.02 0.02) = 0.069% HB VAL 108 - HN LEU 31 4.167% * 0.0685% (0.34 0.02 0.02) = 0.069% HB2 ARG+ 54 - HN LEU 31 4.167% * 0.0589% (0.29 0.02 0.02) = 0.059% QB GLU- 15 - HN LEU 31 4.167% * 0.0589% (0.29 0.02 0.02) = 0.059% HB2 GLN 17 - HN LEU 31 4.167% * 0.0589% (0.29 0.02 0.02) = 0.059% HB3 GLU- 25 - HN PHE 55 4.167% * 0.0493% (0.25 0.02 0.02) = 0.049% HB3 GLU- 25 - HN LEU 31 4.167% * 0.0373% (0.19 0.02 0.12) = 0.037% HB2 PRO 93 - HN PHE 55 4.167% * 0.0356% (0.18 0.02 0.02) = 0.036% HB2 PRO 93 - HN LEU 31 4.167% * 0.0269% (0.13 0.02 0.02) = 0.027% Peak 990 (1.34, 7.85, 118.81 ppm): 24 chemical-shift based assignments, quality = 0.747, support = 6.13, residual support = 174.1: O HB2 LEU 31 - HN LEU 31 4.167% * 87.1816% (0.78 10.0 6.90 199.57) = 87.182% kept HB2 LEU 31 - HN PHE 55 4.167% * 3.8066% (0.38 1.0 1.79 0.98) = 3.807% kept QB ALA 84 - HN LEU 31 4.167% * 3.6944% (0.71 1.0 0.93 0.47) = 3.694% kept HB2 LEU 63 - HN LEU 31 4.167% * 1.8153% (0.92 1.0 0.35 0.02) = 1.815% kept HB3 LEU 80 - HN LEU 31 4.167% * 1.4084% (0.88 1.0 0.29 3.35) = 1.408% kept HB3 ASP- 44 - HN LEU 31 4.167% * 0.6452% (0.93 1.0 0.12 0.24) = 0.645% QB ALA 84 - HN PHE 55 4.167% * 0.6214% (0.35 1.0 0.32 0.02) = 0.621% QB ALA 124 - HN LEU 31 4.167% * 0.0987% (0.88 1.0 0.02 0.02) = 0.099% HG LEU 98 - HN LEU 31 4.167% * 0.0905% (0.81 1.0 0.02 0.02) = 0.091% HG2 LYS+ 111 - HN LEU 31 4.167% * 0.0798% (0.71 1.0 0.02 0.02) = 0.080% HB3 PRO 93 - HN LEU 31 4.167% * 0.0758% (0.68 1.0 0.02 0.02) = 0.076% HG2 LYS+ 99 - HN LEU 31 4.167% * 0.0508% (0.45 1.0 0.02 0.02) = 0.051% HB3 ASP- 44 - HN PHE 55 4.167% * 0.0508% (0.45 1.0 0.02 0.02) = 0.051% HB2 LEU 63 - HN PHE 55 4.167% * 0.0505% (0.45 1.0 0.02 0.02) = 0.050% QB ALA 124 - HN PHE 55 4.167% * 0.0482% (0.43 1.0 0.02 0.02) = 0.048% HB3 LEU 80 - HN PHE 55 4.167% * 0.0482% (0.43 1.0 0.02 0.78) = 0.048% HG LEU 98 - HN PHE 55 4.167% * 0.0442% (0.39 1.0 0.02 0.02) = 0.044% HG2 LYS+ 38 - HN LEU 31 4.167% * 0.0392% (0.35 1.0 0.02 0.02) = 0.039% HG2 LYS+ 111 - HN PHE 55 4.167% * 0.0389% (0.35 1.0 0.02 0.02) = 0.039% HB3 PRO 93 - HN PHE 55 4.167% * 0.0370% (0.33 1.0 0.02 0.02) = 0.037% HG2 LYS+ 99 - HN PHE 55 4.167% * 0.0248% (0.22 1.0 0.02 0.02) = 0.025% HG3 LYS+ 106 - HN LEU 31 4.167% * 0.0207% (0.18 1.0 0.02 0.02) = 0.021% HG2 LYS+ 38 - HN PHE 55 4.167% * 0.0191% (0.17 1.0 0.02 0.02) = 0.019% HG3 LYS+ 106 - HN PHE 55 4.167% * 0.0101% (0.09 1.0 0.02 0.02) = 0.010% Peak 991 (1.13, 7.85, 118.81 ppm): 14 chemical-shift based assignments, quality = 0.809, support = 6.64, residual support = 189.5: O HB3 LEU 31 - HN LEU 31 7.143% * 94.9249% (0.83 10.0 6.91 199.57) = 94.925% kept HB3 LEU 31 - HN PHE 55 7.143% * 4.1405% (0.41 1.0 1.79 0.98) = 4.140% kept HG13 ILE 119 - HN LEU 31 7.143% * 0.5306% (0.86 1.0 0.11 0.02) = 0.531% QB ALA 20 - HN LEU 31 7.143% * 0.0949% (0.83 1.0 0.02 0.02) = 0.095% HG2 LYS+ 121 - HN LEU 31 7.143% * 0.0557% (0.49 1.0 0.02 0.02) = 0.056% HG13 ILE 119 - HN PHE 55 7.143% * 0.0477% (0.42 1.0 0.02 0.02) = 0.048% QB ALA 20 - HN PHE 55 7.143% * 0.0463% (0.41 1.0 0.02 0.02) = 0.046% HD3 LYS+ 112 - HN LEU 31 7.143% * 0.0327% (0.29 1.0 0.02 0.51) = 0.033% QG2 VAL 107 - HN LEU 31 7.143% * 0.0327% (0.29 1.0 0.02 0.02) = 0.033% HG2 LYS+ 121 - HN PHE 55 7.143% * 0.0272% (0.24 1.0 0.02 0.02) = 0.027% QG1 VAL 24 - HN LEU 31 7.143% * 0.0236% (0.21 1.0 0.02 0.02) = 0.024% HD3 LYS+ 112 - HN PHE 55 7.143% * 0.0159% (0.14 1.0 0.02 0.02) = 0.016% QG2 VAL 107 - HN PHE 55 7.143% * 0.0159% (0.14 1.0 0.02 0.02) = 0.016% QG1 VAL 24 - HN PHE 55 7.143% * 0.0115% (0.10 1.0 0.02 0.02) = 0.011% Peak 992 (0.79, 7.85, 118.81 ppm): 10 chemical-shift based assignments, quality = 0.626, support = 4.33, residual support = 110.7: HG LEU 31 - HN LEU 31 10.000% * 54.2143% (0.64 6.63 199.57) = 54.214% kept QD1 ILE 56 - HN PHE 55 10.000% * 15.6732% (0.45 2.72 15.16) = 15.673% kept QD1 ILE 56 - HN LEU 31 10.000% * 10.8957% (0.92 0.92 0.10) = 10.896% kept HG3 LYS+ 121 - HN LEU 31 10.000% * 10.0577% (0.64 1.23 0.02) = 10.058% kept HG LEU 31 - HN PHE 55 10.000% * 5.4337% (0.31 1.36 0.98) = 5.434% kept QD2 LEU 73 - HN LEU 31 10.000% * 3.4864% (0.78 0.35 0.50) = 3.486% kept QD2 LEU 73 - HN PHE 55 10.000% * 0.0971% (0.38 0.02 0.02) = 0.097% HG3 LYS+ 121 - HN PHE 55 10.000% * 0.0798% (0.31 0.02 0.02) = 0.080% QG1 VAL 41 - HN LEU 31 10.000% * 0.0417% (0.16 0.02 0.02) = 0.042% QG1 VAL 41 - HN PHE 55 10.000% * 0.0203% (0.08 0.02 0.02) = 0.020% Peak 993 (0.04, 7.85, 118.81 ppm): 4 chemical-shift based assignments, quality = 0.183, support = 5.95, residual support = 175.4: QD2 LEU 31 - HN LEU 31 25.000% * 87.8503% (0.18 6.59 199.57) = 87.850% kept QD2 LEU 31 - HN PHE 55 25.000% * 10.1637% (0.09 1.56 0.98) = 10.164% kept QG2 VAL 43 - HN LEU 31 25.000% * 1.3349% (0.92 0.02 0.85) = 1.335% kept QG2 VAL 43 - HN PHE 55 25.000% * 0.6512% (0.45 0.02 0.02) = 0.651% Peak 994 (0.60, 7.85, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.805, support = 0.844, residual support = 1.3: QD2 LEU 80 - HN LEU 31 8.333% * 28.4587% (0.90 1.10 3.35) = 28.459% kept QD1 LEU 104 - HN LEU 31 8.333% * 24.4740% (0.92 0.92 0.29) = 24.474% kept QD2 LEU 115 - HN LEU 31 8.333% * 23.2717% (0.88 0.92 0.26) = 23.272% kept QD1 LEU 73 - HN LEU 31 8.333% * 7.3788% (0.60 0.43 0.50) = 7.379% kept QD2 LEU 115 - HN PHE 55 8.333% * 6.6679% (0.43 0.54 2.43) = 6.668% kept QD1 LEU 63 - HN LEU 31 8.333% * 6.3170% (0.60 0.36 0.02) = 6.317% kept QD2 LEU 80 - HN PHE 55 8.333% * 1.7357% (0.44 0.14 0.78) = 1.736% kept QD1 LEU 63 - HN PHE 55 8.333% * 0.7514% (0.29 0.09 0.02) = 0.751% QG1 VAL 83 - HN LEU 31 8.333% * 0.3470% (0.60 0.02 0.02) = 0.347% QD1 LEU 104 - HN PHE 55 8.333% * 0.2593% (0.45 0.02 0.02) = 0.259% QG1 VAL 83 - HN PHE 55 8.333% * 0.1693% (0.29 0.02 0.02) = 0.169% QD1 LEU 73 - HN PHE 55 8.333% * 0.1693% (0.29 0.02 0.02) = 0.169% Peak 995 (1.90, 7.85, 118.81 ppm): 16 chemical-shift based assignments, quality = 0.597, support = 5.48, residual support = 23.5: HB3 GLN 30 - HN LEU 31 6.250% * 71.0734% (0.68 6.90 30.64) = 71.073% kept HB ILE 56 - HN PHE 55 6.250% * 9.7727% (0.17 3.76 15.16) = 9.773% kept HB3 GLN 30 - HN PHE 55 6.250% * 9.1850% (0.33 1.83 2.09) = 9.185% kept HB3 PRO 58 - HN LEU 31 6.250% * 6.9717% (0.91 0.50 0.02) = 6.972% kept HB ILE 56 - HN LEU 31 6.250% * 1.8109% (0.35 0.34 0.10) = 1.811% kept HB2 MET 92 - HN LEU 31 6.250% * 0.2461% (0.81 0.02 0.02) = 0.246% HG3 MET 11 - HN LEU 31 6.250% * 0.1606% (0.53 0.02 0.02) = 0.161% HB3 LYS+ 38 - HN LEU 31 6.250% * 0.1493% (0.49 0.02 0.02) = 0.149% HB3 PRO 58 - HN PHE 55 6.250% * 0.1356% (0.44 0.02 0.02) = 0.136% HB2 MET 92 - HN PHE 55 6.250% * 0.1200% (0.39 0.02 0.02) = 0.120% HB3 GLU- 14 - HN LEU 31 6.250% * 0.1065% (0.35 0.02 0.02) = 0.106% HG3 MET 11 - HN PHE 55 6.250% * 0.0783% (0.26 0.02 0.02) = 0.078% HB3 LYS+ 38 - HN PHE 55 6.250% * 0.0728% (0.24 0.02 0.02) = 0.073% HB3 GLU- 14 - HN PHE 55 6.250% * 0.0519% (0.17 0.02 0.02) = 0.052% HB3 MET 96 - HN LEU 31 6.250% * 0.0438% (0.14 0.02 0.02) = 0.044% HB3 MET 96 - HN PHE 55 6.250% * 0.0214% (0.07 0.02 0.02) = 0.021% Peak 996 (2.72, 7.85, 118.81 ppm): 6 chemical-shift based assignments, quality = 0.533, support = 5.44, residual support = 23.8: HG2 GLN 30 - HN LEU 31 16.667% * 65.4721% (0.49 7.26 30.64) = 65.472% kept HB3 ASN 28 - HN LEU 31 16.667% * 27.7449% (0.71 2.12 12.82) = 27.745% kept HG2 GLN 30 - HN PHE 55 16.667% * 6.5861% (0.24 1.50 2.09) = 6.586% kept HB3 ASN 28 - HN PHE 55 16.667% * 0.1278% (0.35 0.02 0.02) = 0.128% QE LYS+ 121 - HN LEU 31 16.667% * 0.0464% (0.13 0.02 0.02) = 0.046% QE LYS+ 121 - HN PHE 55 16.667% * 0.0226% (0.06 0.02 0.02) = 0.023% Peak 997 (3.85, 7.85, 118.81 ppm): 18 chemical-shift based assignments, quality = 0.62, support = 5.9, residual support = 28.5: O HA GLN 30 - HN LEU 31 5.556% * 92.7885% (0.64 10.0 6.26 30.64) = 92.788% kept HA GLN 30 - HN PHE 55 5.556% * 4.4213% (0.31 1.0 1.95 2.09) = 4.421% kept HD3 PRO 52 - HN LEU 31 5.556% * 1.8013% (0.71 1.0 0.35 0.12) = 1.801% kept HB2 CYS 53 - HN LEU 31 5.556% * 0.1514% (0.26 1.0 0.08 0.02) = 0.151% HB3 SER 82 - HN LEU 31 5.556% * 0.1324% (0.91 1.0 0.02 0.02) = 0.132% QB SER 13 - HN LEU 31 5.556% * 0.1032% (0.71 1.0 0.02 0.02) = 0.103% HB THR 39 - HN LEU 31 5.556% * 0.0981% (0.68 1.0 0.02 0.02) = 0.098% HB3 SER 37 - HN LEU 31 5.556% * 0.0765% (0.53 1.0 0.02 0.02) = 0.076% HA ILE 89 - HN LEU 31 5.556% * 0.0765% (0.53 1.0 0.02 0.02) = 0.076% HB3 SER 82 - HN PHE 55 5.556% * 0.0646% (0.44 1.0 0.02 0.02) = 0.065% QB SER 13 - HN PHE 55 5.556% * 0.0504% (0.35 1.0 0.02 0.02) = 0.050% HD3 PRO 52 - HN PHE 55 5.556% * 0.0504% (0.35 1.0 0.02 0.02) = 0.050% HB THR 39 - HN PHE 55 5.556% * 0.0479% (0.33 1.0 0.02 0.02) = 0.048% HA ILE 89 - HN PHE 55 5.556% * 0.0373% (0.26 1.0 0.02 0.02) = 0.037% HB3 SER 37 - HN PHE 55 5.556% * 0.0373% (0.26 1.0 0.02 0.02) = 0.037% HB THR 118 - HN LEU 31 5.556% * 0.0301% (0.21 1.0 0.02 0.02) = 0.030% HB2 CYS 53 - HN PHE 55 5.556% * 0.0183% (0.13 1.0 0.02 0.02) = 0.018% HB THR 118 - HN PHE 55 5.556% * 0.0147% (0.10 1.0 0.02 0.02) = 0.015% Peak 998 (4.13, 7.87, 121.30 ppm): 18 chemical-shift based assignments, quality = 0.61, support = 6.19, residual support = 130.8: O HA ARG+ 54 - HN ARG+ 54 5.556% * 97.9137% (0.61 10.0 6.32 133.64) = 97.914% kept HA ALA 34 - HN ARG+ 54 5.556% * 1.2407% (0.89 1.0 0.17 0.02) = 1.241% kept HA ASN 28 - HN ARG+ 54 5.556% * 0.1514% (0.95 1.0 0.02 0.02) = 0.151% HA LEU 115 - HN ARG+ 54 5.556% * 0.1510% (0.94 1.0 0.02 0.64) = 0.151% HA1 GLY 101 - HN ARG+ 54 5.556% * 0.1212% (0.76 1.0 0.02 0.02) = 0.121% HA GLU- 114 - HN ARG+ 54 5.556% * 0.0979% (0.61 1.0 0.02 0.02) = 0.098% HA ALA 124 - HN ARG+ 54 5.556% * 0.0796% (0.50 1.0 0.02 0.02) = 0.080% HA THR 26 - HN ARG+ 54 5.556% * 0.0467% (0.29 1.0 0.02 0.02) = 0.047% HA ASN 28 - HN ASP- 62 5.556% * 0.0283% (0.18 1.0 0.02 0.02) = 0.028% HA LEU 115 - HN ASP- 62 5.556% * 0.0283% (0.18 1.0 0.02 0.02) = 0.028% HA ALA 34 - HN ASP- 62 5.556% * 0.0268% (0.17 1.0 0.02 0.02) = 0.027% HA LYS+ 81 - HN ARG+ 54 5.556% * 0.0265% (0.17 1.0 0.02 0.02) = 0.027% HA1 GLY 101 - HN ASP- 62 5.556% * 0.0227% (0.14 1.0 0.02 0.02) = 0.023% HA ARG+ 54 - HN ASP- 62 5.556% * 0.0183% (0.11 1.0 0.02 0.02) = 0.018% HA GLU- 114 - HN ASP- 62 5.556% * 0.0183% (0.11 1.0 0.02 0.02) = 0.018% HA ALA 124 - HN ASP- 62 5.556% * 0.0149% (0.09 1.0 0.02 0.02) = 0.015% HA THR 26 - HN ASP- 62 5.556% * 0.0087% (0.05 1.0 0.02 0.02) = 0.009% HA LYS+ 81 - HN ASP- 62 5.556% * 0.0050% (0.03 1.0 0.02 0.02) = 0.005% Peak 1000 (3.68, 6.63, 116.57 ppm): 5 chemical-shift based assignments, quality = 0.979, support = 3.66, residual support = 67.0: O HB2 TRP 49 - HN TRP 49 20.000% * 95.2542% (0.98 10.0 3.81 70.36) = 95.254% kept HA ALA 84 - HN TRP 49 20.000% * 3.0623% (0.99 1.0 0.64 0.02) = 3.062% kept HA THR 118 - HN TRP 49 20.000% * 1.5045% (1.00 1.0 0.31 1.04) = 1.505% kept HA ILE 119 - HN TRP 49 20.000% * 0.0919% (0.95 1.0 0.02 0.38) = 0.092% HA2 GLY 109 - HN TRP 49 20.000% * 0.0872% (0.90 1.0 0.02 0.02) = 0.087% Peak 1001 (0.37, 11.10, 134.86 ppm): 4 chemical-shift based assignments, quality = 0.916, support = 1.6, residual support = 4.05: QB ALA 47 - HE1 TRP 49 25.000% * 49.8794% (1.00 1.95 6.44) = 49.879% kept QG1 VAL 42 - HE1 TRP 49 25.000% * 35.8882% (0.97 1.45 2.12) = 35.888% kept HG2 LYS+ 112 - HE1 TRP 49 25.000% * 8.9328% (0.69 0.51 0.85) = 8.933% kept QB ALA 64 - HE1 TRP 49 25.000% * 5.2997% (0.20 1.05 0.02) = 5.300% kept Peak 1002 (0.37, 6.63, 116.57 ppm): 4 chemical-shift based assignments, quality = 0.935, support = 2.2, residual support = 4.62: QB ALA 47 - HN TRP 49 25.000% * 61.7103% (1.00 2.86 6.44) = 61.710% kept QG1 VAL 42 - HN TRP 49 25.000% * 27.8971% (0.97 1.33 2.12) = 27.897% kept HG2 LYS+ 112 - HN TRP 49 25.000% * 6.0233% (0.69 0.40 0.85) = 6.023% kept QB ALA 64 - HN TRP 49 25.000% * 4.3693% (0.20 1.02 0.02) = 4.369% kept Peak 1003 (3.82, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.725, support = 0.308, residual support = 0.187: HA GLU- 100 - HN ALA 47 16.667% * 68.2399% (0.69 0.42 0.27) = 68.240% kept HB2 CYS 53 - HN ALA 47 16.667% * 20.2945% (0.90 0.10 0.02) = 20.295% kept HD2 PRO 58 - HN ALA 47 16.667% * 3.7863% (0.80 0.02 0.02) = 3.786% kept HA VAL 83 - HN ALA 47 16.667% * 3.4336% (0.73 0.02 0.02) = 3.434% kept HA GLN 30 - HN ALA 47 16.667% * 2.3016% (0.49 0.02 0.02) = 2.302% kept HD3 PRO 52 - HN ALA 47 16.667% * 1.9440% (0.41 0.02 0.02) = 1.944% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 1004 (2.28, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.861, support = 3.02, residual support = 35.2: O HB2 ASP- 44 - HN ASP- 44 11.111% * 97.0032% (0.87 10.0 3.09 36.27) = 97.003% kept HB3 PHE 72 - HN ASP- 44 11.111% * 2.5432% (0.76 1.0 0.60 0.02) = 2.543% kept QG GLU- 15 - HN ASP- 44 11.111% * 0.1058% (0.95 1.0 0.02 0.02) = 0.106% QB MET 11 - HN ASP- 44 11.111% * 0.1003% (0.90 1.0 0.02 0.02) = 0.100% QG GLU- 14 - HN ASP- 44 11.111% * 0.0934% (0.84 1.0 0.02 0.02) = 0.093% QG GLN 90 - HN ASP- 44 11.111% * 0.0768% (0.69 1.0 0.02 0.02) = 0.077% HG12 ILE 119 - HN ASP- 44 11.111% * 0.0381% (0.34 1.0 0.02 0.02) = 0.038% HG2 MET 92 - HN ASP- 44 11.111% * 0.0196% (0.18 1.0 0.02 2.65) = 0.020% HG3 GLU- 36 - HN ASP- 44 11.111% * 0.0196% (0.18 1.0 0.02 0.02) = 0.020% Peak 1005 (1.70, 8.78, 123.55 ppm): 11 chemical-shift based assignments, quality = 0.786, support = 1.43, residual support = 2.56: HB2 LEU 73 - HN ASP- 44 9.091% * 63.9732% (0.87 1.96 3.13) = 63.973% kept HB3 MET 92 - HN ASP- 44 9.091% * 20.4777% (0.73 0.75 2.65) = 20.478% kept HD2 LYS+ 111 - HN ASP- 44 9.091% * 4.0770% (0.61 0.18 0.32) = 4.077% kept QD LYS+ 106 - HN ASP- 44 9.091% * 4.0401% (0.98 0.11 0.02) = 4.040% kept HG3 PRO 93 - HN ASP- 44 9.091% * 3.3193% (0.31 0.29 0.02) = 3.319% kept HB3 LYS+ 99 - HN ASP- 44 9.091% * 1.6719% (0.49 0.09 0.02) = 1.672% kept HB2 LEU 123 - HN ASP- 44 9.091% * 0.9915% (0.34 0.08 0.02) = 0.991% QD LYS+ 99 - HN ASP- 44 9.091% * 0.7454% (0.99 0.02 0.02) = 0.745% QG1 ILE 56 - HN ASP- 44 9.091% * 0.4561% (0.61 0.02 0.02) = 0.456% QD LYS+ 102 - HN ASP- 44 9.091% * 0.1317% (0.18 0.02 0.02) = 0.132% HB ILE 89 - HN ASP- 44 9.091% * 0.1160% (0.15 0.02 0.11) = 0.116% Peak 1006 (1.51, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.637, support = 0.572, residual support = 0.675: HB2 LYS+ 74 - HN ASP- 44 11.111% * 33.2801% (0.65 0.81 1.32) = 33.280% kept QD LYS+ 66 - HN ASP- 44 11.111% * 18.3557% (0.90 0.32 0.02) = 18.356% kept HB3 LYS+ 111 - HN ASP- 44 11.111% * 14.7625% (0.31 0.75 0.32) = 14.762% kept HD3 LYS+ 74 - HN ASP- 44 11.111% * 13.7613% (0.28 0.78 1.32) = 13.761% kept HG2 LYS+ 65 - HN ASP- 44 11.111% * 11.3131% (0.95 0.19 0.02) = 11.313% kept HD2 LYS+ 121 - HN ASP- 44 11.111% * 4.8323% (0.98 0.08 0.02) = 4.832% kept HB3 LYS+ 121 - HN ASP- 44 11.111% * 2.0268% (0.41 0.08 0.02) = 2.027% kept QG2 THR 26 - HN ASP- 44 11.111% * 1.1439% (0.90 0.02 0.02) = 1.144% kept HG LEU 104 - HN ASP- 44 11.111% * 0.5244% (0.41 0.02 0.02) = 0.524% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 1007 (1.35, 8.78, 123.55 ppm): 14 chemical-shift based assignments, quality = 0.947, support = 3.47, residual support = 30.3: O HB3 ASP- 44 - HN ASP- 44 7.143% * 83.5089% (0.99 10.0 3.94 36.27) = 83.509% kept QB ALA 84 - HN ASP- 44 7.143% * 5.0679% (0.87 1.0 1.39 0.02) = 5.068% kept HB3 PRO 93 - HN ASP- 44 7.143% * 4.3415% (0.84 1.0 1.23 0.02) = 4.341% kept HB2 LEU 31 - HN ASP- 44 7.143% * 2.9391% (0.73 1.0 0.96 0.24) = 2.939% kept HG2 LYS+ 111 - HN ASP- 44 7.143% * 1.9930% (0.65 1.0 0.73 0.32) = 1.993% kept HG2 LYS+ 99 - HN ASP- 44 7.143% * 1.2786% (0.38 1.0 0.81 0.02) = 1.279% kept HG3 LYS+ 106 - HN ASP- 44 7.143% * 0.5018% (0.28 1.0 0.43 0.02) = 0.502% QB ALA 124 - HN ASP- 44 7.143% * 0.0835% (0.99 1.0 0.02 0.02) = 0.084% HB2 LEU 63 - HN ASP- 44 7.143% * 0.0797% (0.95 1.0 0.02 0.02) = 0.080% HG LEU 98 - HN ASP- 44 7.143% * 0.0797% (0.95 1.0 0.02 0.02) = 0.080% HB3 LEU 80 - HN ASP- 44 7.143% * 0.0731% (0.87 1.0 0.02 0.02) = 0.073% HG2 LYS+ 38 - HN ASP- 44 7.143% * 0.0234% (0.28 1.0 0.02 0.02) = 0.023% HB2 LYS+ 112 - HN ASP- 44 7.143% * 0.0167% (0.20 1.0 0.02 0.02) = 0.017% HG3 LYS+ 102 - HN ASP- 44 7.143% * 0.0130% (0.15 1.0 0.02 0.02) = 0.013% Peak 1008 (0.75, 8.78, 123.55 ppm): 7 chemical-shift based assignments, quality = 0.856, support = 3.74, residual support = 10.2: QG1 VAL 43 - HN ASP- 44 14.286% * 78.3269% (0.90 4.61 13.02) = 78.327% kept QG1 VAL 41 - HN ASP- 44 14.286% * 11.0638% (0.73 0.80 0.11) = 11.064% kept QG2 THR 46 - HN ASP- 44 14.286% * 5.8795% (0.99 0.31 0.12) = 5.879% kept HG LEU 31 - HN ASP- 44 14.286% * 2.4954% (0.20 0.67 0.24) = 2.495% kept QD2 LEU 104 - HN ASP- 44 14.286% * 1.5672% (0.61 0.14 0.02) = 1.567% kept QG2 VAL 18 - HN ASP- 44 14.286% * 0.3778% (1.00 0.02 0.02) = 0.378% QD1 ILE 19 - HN ASP- 44 14.286% * 0.2894% (0.76 0.02 0.02) = 0.289% Peak 1009 (0.06, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.614, support = 2.88, residual support = 8.39: QG2 VAL 43 - HN ASP- 44 25.000% * 63.8541% (0.65 3.82 13.02) = 63.854% kept QD2 LEU 31 - HN ASP- 44 25.000% * 20.8606% (0.76 1.06 0.24) = 20.861% kept QG2 VAL 83 - HN ASP- 44 25.000% * 12.2826% (0.31 1.54 0.19) = 12.283% kept QD1 ILE 89 - HN ASP- 44 25.000% * 3.0027% (0.14 0.86 0.11) = 3.003% kept Peak 1010 (4.84, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.52, support = 0.0635, residual support = 0.02: HA PHE 45 - HN VAL 43 33.333% * 70.2124% (0.53 0.08 0.02) = 70.212% kept HA ASP- 78 - HN VAL 43 33.333% * 19.7416% (0.61 0.02 0.02) = 19.742% kept HA THR 23 - HN VAL 43 33.333% * 10.0460% (0.31 0.02 0.02) = 10.046% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 1011 (5.33, 9.16, 125.94 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 1.5, residual support = 10.3: HA MET 96 - HN VAL 43 100.000% *100.0000% (0.53 1.50 10.32) = 100.000% kept Peak 1012 (2.21, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.889, support = 2.2, residual support = 9.19: HB2 MET 96 - HN VAL 43 14.286% * 89.0840% (0.97 2.43 10.32) = 89.084% kept HB2 ASP- 105 - HN VAL 43 14.286% * 6.1445% (0.28 0.58 0.02) = 6.144% kept HB3 ASP- 76 - HN VAL 43 14.286% * 2.4745% (0.49 0.13 0.02) = 2.474% kept HB VAL 70 - HN VAL 43 14.286% * 0.6812% (0.90 0.02 0.02) = 0.681% QG GLN 17 - HN VAL 43 14.286% * 0.6344% (0.84 0.02 0.02) = 0.634% HB2 GLU- 25 - HN VAL 43 14.286% * 0.5515% (0.73 0.02 0.02) = 0.552% HG2 GLU- 100 - HN VAL 43 14.286% * 0.4300% (0.57 0.02 0.02) = 0.430% Peak 1013 (1.76, 9.16, 125.94 ppm): 5 chemical-shift based assignments, quality = 0.859, support = 3.95, residual support = 50.2: O HB VAL 43 - HN VAL 43 20.000% * 99.0254% (0.87 10.0 3.99 50.74) = 99.025% kept QD LYS+ 81 - HN VAL 43 20.000% * 0.8497% (0.80 1.0 0.19 0.02) = 0.850% HB2 LYS+ 99 - HN VAL 43 20.000% * 0.0872% (0.76 1.0 0.02 0.02) = 0.087% HB ILE 89 - HN VAL 43 20.000% * 0.0200% (0.18 1.0 0.02 0.02) = 0.020% HB3 GLN 17 - HN VAL 43 20.000% * 0.0176% (0.15 1.0 0.02 0.02) = 0.018% Peak 1014 (1.37, 9.16, 125.94 ppm): 15 chemical-shift based assignments, quality = 0.772, support = 4.14, residual support = 22.7: HB VAL 42 - HN VAL 43 6.667% * 69.5947% (0.84 5.44 30.45) = 69.595% kept HG3 LYS+ 106 - HN VAL 43 6.667% * 11.0048% (1.00 0.72 1.36) = 11.005% kept HB3 ASP- 44 - HN VAL 43 6.667% * 9.7740% (0.25 2.56 13.02) = 9.774% kept HB3 LEU 73 - HN VAL 43 6.667% * 4.3735% (0.90 0.32 3.03) = 4.374% kept QB ALA 84 - HN VAL 43 6.667% * 2.7704% (0.61 0.30 0.02) = 2.770% kept HB2 LEU 63 - HN VAL 43 6.667% * 0.7826% (0.18 0.29 0.02) = 0.783% HB2 LYS+ 112 - HN VAL 43 6.667% * 0.2958% (0.97 0.02 0.02) = 0.296% HG3 LYS+ 102 - HN VAL 43 6.667% * 0.2829% (0.92 0.02 0.02) = 0.283% HG3 LYS+ 65 - HN VAL 43 6.667% * 0.2560% (0.84 0.02 0.02) = 0.256% HG3 LYS+ 33 - HN VAL 43 6.667% * 0.2342% (0.76 0.02 0.02) = 0.234% HB3 PRO 93 - HN VAL 43 6.667% * 0.1983% (0.65 0.02 0.02) = 0.198% HG LEU 98 - HN VAL 43 6.667% * 0.1492% (0.49 0.02 0.02) = 0.149% QB ALA 12 - HN VAL 43 6.667% * 0.1150% (0.38 0.02 0.02) = 0.115% QB ALA 124 - HN VAL 43 6.667% * 0.1150% (0.38 0.02 0.02) = 0.115% QB LEU 98 - HN VAL 43 6.667% * 0.0537% (0.18 0.02 0.02) = 0.054% Peak 1015 (0.75, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.831, support = 3.55, residual support = 31.4: QG1 VAL 43 - HN VAL 43 14.286% * 61.2114% (0.90 4.82 50.74) = 61.211% kept QG1 VAL 41 - HN VAL 43 14.286% * 23.4406% (0.73 2.28 1.51) = 23.441% kept QD2 LEU 104 - HN VAL 43 14.286% * 5.2013% (0.61 0.61 0.13) = 5.201% kept QG2 THR 46 - HN VAL 43 14.286% * 3.9086% (0.99 0.28 0.02) = 3.909% kept QG2 VAL 18 - HN VAL 43 14.286% * 2.3619% (1.00 0.17 0.02) = 2.362% kept HG LEU 31 - HN VAL 43 14.286% * 2.0986% (0.20 0.75 0.85) = 2.099% kept QD1 ILE 19 - HN VAL 43 14.286% * 1.7776% (0.76 0.16 0.02) = 1.778% kept Peak 1016 (0.56, 9.16, 125.94 ppm): 8 chemical-shift based assignments, quality = 0.696, support = 1.61, residual support = 1.35: QG2 VAL 41 - HN VAL 43 12.500% * 69.2620% (0.73 2.17 1.51) = 69.262% kept QD2 LEU 63 - HN VAL 43 12.500% * 11.5255% (0.98 0.27 0.02) = 11.526% kept QD1 LEU 73 - HN VAL 43 12.500% * 9.9504% (0.45 0.50 3.03) = 9.950% kept QD1 LEU 80 - HN VAL 43 12.500% * 6.0278% (0.53 0.26 0.02) = 6.028% kept QD2 LEU 80 - HN VAL 43 12.500% * 2.2228% (0.15 0.33 0.02) = 2.223% kept QD2 LEU 98 - HN VAL 43 12.500% * 0.4629% (0.53 0.02 0.02) = 0.463% QD1 LEU 63 - HN VAL 43 12.500% * 0.3945% (0.45 0.02 0.02) = 0.394% QD2 LEU 115 - HN VAL 43 12.500% * 0.1541% (0.18 0.02 0.02) = 0.154% Peak 1017 (0.37, 9.16, 125.94 ppm): 4 chemical-shift based assignments, quality = 0.942, support = 4.24, residual support = 27.4: QG1 VAL 42 - HN VAL 43 25.000% * 90.0940% (0.97 4.66 30.45) = 90.094% kept QB ALA 47 - HN VAL 43 25.000% * 6.6787% (1.00 0.33 0.02) = 6.679% kept QB ALA 64 - HN VAL 43 25.000% * 2.9522% (0.20 0.74 0.02) = 2.952% kept HG2 LYS+ 112 - HN VAL 43 25.000% * 0.2751% (0.69 0.02 0.02) = 0.275% Peak 1018 (0.08, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.859, support = 0.0986, residual support = 0.418: QD2 LEU 31 - HN VAL 43 33.333% * 47.9178% (0.73 0.13 0.85) = 47.918% kept QG2 VAL 83 - HN VAL 43 33.333% * 42.8245% (1.00 0.08 0.02) = 42.824% kept QD1 ILE 89 - HN VAL 43 33.333% * 9.2577% (0.90 0.02 0.02) = 9.258% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 1019 (1.83, 8.95, 126.35 ppm): 13 chemical-shift based assignments, quality = 0.899, support = 5.23, residual support = 19.3: HB VAL 41 - HN VAL 42 7.692% * 91.6598% (0.97 5.59 21.06) = 91.660% kept HB2 LEU 71 - HN VAL 42 7.692% * 6.4586% (0.22 1.71 0.51) = 6.459% kept HG12 ILE 103 - HN VAL 42 7.692% * 0.3399% (1.00 0.02 0.02) = 0.340% HB3 PRO 52 - HN VAL 42 7.692% * 0.3048% (0.90 0.02 0.02) = 0.305% HG LEU 123 - HN VAL 42 7.692% * 0.3048% (0.90 0.02 0.02) = 0.305% QB LYS+ 66 - HN VAL 42 7.692% * 0.2839% (0.84 0.02 0.02) = 0.284% HG2 PRO 93 - HN VAL 42 7.692% * 0.1924% (0.57 0.02 0.02) = 0.192% QB LYS+ 102 - HN VAL 42 7.692% * 0.1159% (0.34 0.02 0.02) = 0.116% QB LYS+ 65 - HN VAL 42 7.692% * 0.0848% (0.25 0.02 0.02) = 0.085% HG3 PRO 68 - HN VAL 42 7.692% * 0.0757% (0.22 0.02 0.02) = 0.076% HB ILE 103 - HN VAL 42 7.692% * 0.0673% (0.20 0.02 0.02) = 0.067% HG2 ARG+ 54 - HN VAL 42 7.692% * 0.0595% (0.18 0.02 0.02) = 0.060% HB3 ASP- 105 - HN VAL 42 7.692% * 0.0524% (0.15 0.02 0.02) = 0.052% Peak 1020 (1.38, 8.95, 126.35 ppm): 15 chemical-shift based assignments, quality = 0.967, support = 5.2, residual support = 66.5: O HB VAL 42 - HN VAL 42 6.667% * 95.5238% (0.98 10.0 5.42 69.61) = 95.524% kept HB3 LEU 73 - HN VAL 42 6.667% * 2.4384% (0.95 1.0 0.53 1.66) = 2.438% kept QB LEU 98 - HN VAL 42 6.667% * 1.3863% (0.57 1.0 0.50 0.13) = 1.386% kept HG3 LYS+ 33 - HN VAL 42 6.667% * 0.0972% (1.00 1.0 0.02 0.02) = 0.097% HG3 LYS+ 65 - HN VAL 42 6.667% * 0.0955% (0.98 1.0 0.02 0.02) = 0.096% HG3 LYS+ 102 - HN VAL 42 6.667% * 0.0900% (0.92 1.0 0.02 0.02) = 0.090% HB2 LYS+ 112 - HN VAL 42 6.667% * 0.0845% (0.87 1.0 0.02 0.02) = 0.085% QB ALA 12 - HN VAL 42 6.667% * 0.0814% (0.84 1.0 0.02 0.02) = 0.081% HG3 LYS+ 106 - HN VAL 42 6.667% * 0.0745% (0.76 1.0 0.02 0.93) = 0.074% HB3 LYS+ 74 - HN VAL 42 6.667% * 0.0301% (0.31 1.0 0.02 0.02) = 0.030% HD3 LYS+ 121 - HN VAL 42 6.667% * 0.0271% (0.28 1.0 0.02 0.02) = 0.027% HB3 PRO 93 - HN VAL 42 6.667% * 0.0217% (0.22 1.0 0.02 0.02) = 0.022% QB ALA 84 - HN VAL 42 6.667% * 0.0193% (0.20 1.0 0.02 0.02) = 0.019% HB2 LEU 80 - HN VAL 42 6.667% * 0.0171% (0.18 1.0 0.02 0.02) = 0.017% HG LEU 98 - HN VAL 42 6.667% * 0.0132% (0.14 1.0 0.02 0.13) = 0.013% Peak 1021 (0.91, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.927, support = 1.04, residual support = 1.03: QD1 LEU 40 - HN VAL 42 33.333% * 88.4792% (0.98 1.14 1.16) = 88.479% kept QG1 VAL 108 - HN VAL 42 33.333% * 10.2551% (0.49 0.27 0.02) = 10.255% kept QD2 LEU 67 - HN VAL 42 33.333% * 1.2657% (0.80 0.02 0.02) = 1.266% kept Peak 1022 (0.75, 8.95, 126.35 ppm): 7 chemical-shift based assignments, quality = 0.824, support = 4.0, residual support = 20.2: QG1 VAL 43 - HN VAL 42 14.286% * 39.2503% (0.90 4.41 30.45) = 39.250% kept QG1 VAL 41 - HN VAL 42 14.286% * 38.8438% (0.73 5.38 21.06) = 38.844% kept QG2 THR 46 - HN VAL 42 14.286% * 8.8169% (0.99 0.90 0.02) = 8.817% kept QD1 ILE 19 - HN VAL 42 14.286% * 8.2177% (0.76 1.08 1.07) = 8.218% kept QG2 VAL 18 - HN VAL 42 14.286% * 4.0096% (1.00 0.40 0.02) = 4.010% kept QD2 LEU 104 - HN VAL 42 14.286% * 0.8223% (0.61 0.14 0.02) = 0.822% HG LEU 31 - HN VAL 42 14.286% * 0.0393% (0.20 0.02 0.02) = 0.039% Peak 1023 (0.56, 8.95, 126.35 ppm): 8 chemical-shift based assignments, quality = 0.684, support = 4.53, residual support = 18.0: QG2 VAL 41 - HN VAL 42 12.500% * 85.3427% (0.73 5.24 21.06) = 85.343% kept QD1 LEU 80 - HN VAL 42 12.500% * 6.9508% (0.53 0.59 0.02) = 6.951% kept QD1 LEU 73 - HN VAL 42 12.500% * 2.5088% (0.45 0.25 1.66) = 2.509% kept QD2 LEU 80 - HN VAL 42 12.500% * 1.8430% (0.15 0.53 0.02) = 1.843% kept QD1 LEU 63 - HN VAL 42 12.500% * 1.6281% (0.45 0.16 0.02) = 1.628% kept QD2 LEU 98 - HN VAL 42 12.500% * 1.2080% (0.53 0.10 0.13) = 1.208% kept QD2 LEU 63 - HN VAL 42 12.500% * 0.4400% (0.98 0.02 0.02) = 0.440% QD2 LEU 115 - HN VAL 42 12.500% * 0.0786% (0.18 0.02 0.02) = 0.079% Peak 1024 (0.36, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.857, support = 4.73, residual support = 64.8: QG1 VAL 42 - HN VAL 42 33.333% * 93.0837% (0.87 5.05 69.61) = 93.084% kept QB ALA 47 - HN VAL 42 33.333% * 6.4925% (0.76 0.40 0.59) = 6.492% kept HG2 LYS+ 112 - HN VAL 42 33.333% * 0.4238% (1.00 0.02 0.02) = 0.424% Peak 1025 (0.15, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.591, support = 4.61, residual support = 65.6: QG2 VAL 42 - HN VAL 42 33.333% * 94.2156% (0.61 4.88 69.61) = 94.216% kept QG2 VAL 75 - HN VAL 42 33.333% * 3.6593% (0.45 0.26 0.43) = 3.659% kept QG2 VAL 70 - HN VAL 42 33.333% * 2.1251% (0.14 0.49 0.02) = 2.125% kept Peak 1026 (1.82, 9.02, 128.16 ppm): 10 chemical-shift based assignments, quality = 0.876, support = 4.22, residual support = 58.9: O HB VAL 41 - HN VAL 41 10.000% * 95.5868% (0.90 10.0 4.39 61.58) = 95.587% kept HG LEU 123 - HN VAL 41 10.000% * 1.9455% (0.49 1.0 0.75 0.50) = 1.945% kept HB2 LEU 71 - HN VAL 41 10.000% * 1.6096% (0.61 1.0 0.50 1.35) = 1.610% kept QB LYS+ 66 - HN VAL 41 10.000% * 0.4572% (0.99 1.0 0.09 0.37) = 0.457% HG2 PRO 93 - HN VAL 41 10.000% * 0.1008% (0.95 1.0 0.02 0.02) = 0.101% QB LYS+ 102 - HN VAL 41 10.000% * 0.0815% (0.76 1.0 0.02 0.02) = 0.081% HG12 ILE 103 - HN VAL 41 10.000% * 0.0815% (0.76 1.0 0.02 0.02) = 0.081% QB LYS+ 65 - HN VAL 41 10.000% * 0.0689% (0.65 1.0 0.02 0.02) = 0.069% HB3 PRO 52 - HN VAL 41 10.000% * 0.0519% (0.49 1.0 0.02 0.02) = 0.052% HB3 GLN 17 - HN VAL 41 10.000% * 0.0164% (0.15 1.0 0.02 0.02) = 0.016% Peak 1027 (1.43, 9.02, 128.16 ppm): 13 chemical-shift based assignments, quality = 0.571, support = 1.49, residual support = 3.71: HG LEU 40 - HN VAL 41 7.692% * 31.7184% (0.18 3.86 11.62) = 31.718% kept HB2 LEU 80 - HN VAL 41 7.692% * 17.4905% (0.49 0.77 0.02) = 17.491% kept HG LEU 80 - HN VAL 41 7.692% * 14.7917% (0.97 0.33 0.02) = 14.792% kept HG12 ILE 19 - HN VAL 41 7.692% * 14.3988% (0.90 0.34 0.02) = 14.399% kept HB3 LEU 67 - HN VAL 41 7.692% * 12.1495% (0.95 0.27 0.02) = 12.150% kept QG LYS+ 66 - HN VAL 41 7.692% * 3.2522% (0.80 0.09 0.37) = 3.252% kept HG LEU 73 - HN VAL 41 7.692% * 2.2440% (0.61 0.08 0.02) = 2.244% kept HB3 LYS+ 74 - HN VAL 41 7.692% * 1.1895% (0.31 0.08 0.02) = 1.189% kept QB ALA 61 - HN VAL 41 7.692% * 0.9364% (1.00 0.02 0.71) = 0.936% QB ALA 110 - HN VAL 41 7.692% * 0.8878% (0.95 0.02 0.02) = 0.888% HG2 LYS+ 102 - HN VAL 41 7.692% * 0.4568% (0.49 0.02 0.02) = 0.457% HD3 LYS+ 121 - HN VAL 41 7.692% * 0.3201% (0.34 0.02 0.02) = 0.320% HB3 LEU 115 - HN VAL 41 7.692% * 0.1644% (0.18 0.02 0.02) = 0.164% Peak 1028 (1.28, 9.02, 128.16 ppm): 7 chemical-shift based assignments, quality = 0.789, support = 0.761, residual support = 0.652: QG2 THR 23 - HN VAL 41 14.286% * 33.9610% (0.99 0.77 0.70) = 33.961% kept QB ALA 34 - HN VAL 41 14.286% * 32.3535% (0.90 0.81 1.15) = 32.353% kept QG2 THR 39 - HN VAL 41 14.286% * 14.4951% (0.28 1.18 0.25) = 14.495% kept QG2 ILE 56 - HN VAL 41 14.286% * 11.8598% (0.73 0.37 0.02) = 11.860% kept HG3 LYS+ 38 - HN VAL 41 14.286% * 6.8870% (0.53 0.30 0.02) = 6.887% kept QB ALA 91 - HN VAL 41 14.286% * 0.2464% (0.28 0.02 0.02) = 0.246% QG2 THR 77 - HN VAL 41 14.286% * 0.1973% (0.22 0.02 0.02) = 0.197% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 1029 (0.98, 9.02, 128.16 ppm): 8 chemical-shift based assignments, quality = 0.907, support = 2.83, residual support = 9.97: QD2 LEU 40 - HN VAL 41 12.500% * 85.4893% (0.92 3.28 11.62) = 85.489% kept HG3 LYS+ 74 - HN VAL 41 12.500% * 7.7223% (1.00 0.27 0.02) = 7.722% kept QD2 LEU 71 - HN VAL 41 12.500% * 2.2678% (0.65 0.12 1.35) = 2.268% kept QG2 ILE 103 - HN VAL 41 12.500% * 2.1252% (0.99 0.08 0.02) = 2.125% kept HB VAL 75 - HN VAL 41 12.500% * 1.3703% (0.34 0.14 0.02) = 1.370% kept QD1 LEU 67 - HN VAL 41 12.500% * 0.5348% (0.95 0.02 0.02) = 0.535% QD1 ILE 103 - HN VAL 41 12.500% * 0.2974% (0.53 0.02 0.02) = 0.297% QG2 ILE 119 - HN VAL 41 12.500% * 0.1928% (0.34 0.02 0.02) = 0.193% Peak 1030 (0.76, 9.02, 128.16 ppm): 9 chemical-shift based assignments, quality = 0.934, support = 3.6, residual support = 51.3: QG1 VAL 41 - HN VAL 41 11.111% * 83.1545% (1.00 4.26 61.58) = 83.155% kept QG1 VAL 43 - HN VAL 41 11.111% * 5.6501% (0.95 0.31 1.51) = 5.650% kept QG2 VAL 18 - HN VAL 41 11.111% * 3.2947% (0.76 0.22 0.11) = 3.295% kept QD1 ILE 19 - HN VAL 41 11.111% * 3.1044% (0.31 0.51 0.02) = 3.104% kept QD2 LEU 73 - HN VAL 41 11.111% * 2.2742% (0.45 0.26 0.02) = 2.274% kept QD1 ILE 56 - HN VAL 41 11.111% * 1.9552% (0.22 0.45 0.02) = 1.955% kept QG2 THR 46 - HN VAL 41 11.111% * 0.2527% (0.65 0.02 0.02) = 0.253% HG LEU 31 - HN VAL 41 11.111% * 0.2369% (0.61 0.02 0.02) = 0.237% QD2 LEU 104 - HN VAL 41 11.111% * 0.0773% (0.20 0.02 0.02) = 0.077% Peak 1031 (0.56, 9.02, 128.16 ppm): 8 chemical-shift based assignments, quality = 0.66, support = 3.23, residual support = 47.5: QG2 VAL 41 - HN VAL 41 12.500% * 73.1160% (0.73 4.10 61.58) = 73.116% kept QD2 LEU 98 - HN VAL 41 12.500% * 15.6929% (0.53 1.21 15.64) = 15.693% kept QD1 LEU 73 - HN VAL 41 12.500% * 4.7921% (0.45 0.44 0.02) = 4.792% kept QD1 LEU 80 - HN VAL 41 12.500% * 4.3388% (0.53 0.34 0.02) = 4.339% kept QD2 LEU 80 - HN VAL 41 12.500% * 1.2724% (0.15 0.34 0.02) = 1.272% kept QD2 LEU 63 - HN VAL 41 12.500% * 0.4815% (0.98 0.02 0.02) = 0.482% QD1 LEU 63 - HN VAL 41 12.500% * 0.2202% (0.45 0.02 0.02) = 0.220% QD2 LEU 115 - HN VAL 41 12.500% * 0.0860% (0.18 0.02 0.02) = 0.086% Peak 1032 (0.21, 9.02, 128.16 ppm): 2 chemical-shift based assignments, quality = 0.179, support = 2.14, residual support = 2.1: QG2 VAL 70 - HN VAL 41 50.000% * 98.0697% (0.18 2.18 2.14) = 98.070% kept QG2 THR 118 - HN VAL 41 50.000% * 1.9303% (0.38 0.02 0.02) = 1.930% kept Not enough quality. Peak unassigned. Peak 1033 (4.04, 8.88, 128.13 ppm): 4 chemical-shift based assignments, quality = 0.769, support = 1.01, residual support = 7.34: HB2 SER 37 - HN LEU 40 25.000% * 44.9237% (0.92 0.90 0.31) = 44.924% kept HA1 GLY 16 - HN LEU 40 25.000% * 28.7749% (0.98 0.54 0.15) = 28.775% kept HA VAL 70 - HN LEU 40 25.000% * 26.0003% (0.28 1.73 27.54) = 26.000% kept HA GLN 116 - HN LEU 40 25.000% * 0.3012% (0.28 0.02 0.02) = 0.301% Peak 1034 (3.84, 8.88, 128.13 ppm): 8 chemical-shift based assignments, quality = 0.379, support = 3.59, residual support = 18.2: HB THR 39 - HN LEU 40 12.500% * 83.7046% (0.41 4.16 21.65) = 83.705% kept HB3 SER 37 - HN LEU 40 12.500% * 12.3963% (0.28 0.91 0.31) = 12.396% kept HD3 PRO 52 - HN LEU 40 12.500% * 0.9596% (0.98 0.02 0.02) = 0.960% HA GLN 30 - HN LEU 40 12.500% * 0.9261% (0.95 0.02 0.21) = 0.926% HB3 SER 82 - HN LEU 40 12.500% * 0.7482% (0.76 0.02 0.02) = 0.748% HB2 CYS 53 - HN LEU 40 12.500% * 0.5542% (0.57 0.02 0.02) = 0.554% QB SER 13 - HN LEU 40 12.500% * 0.4389% (0.45 0.02 0.02) = 0.439% HA ILE 89 - HN LEU 40 12.500% * 0.2722% (0.28 0.02 0.02) = 0.272% Peak 1035 (2.99, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.414, support = 0.887, residual support = 2.13: QE LYS+ 38 - HN LEU 40 14.286% * 50.4477% (0.31 1.40 1.35) = 50.448% kept QE LYS+ 99 - HN LEU 40 14.286% * 30.8179% (0.57 0.47 4.53) = 30.818% kept QE LYS+ 102 - HN LEU 40 14.286% * 7.3959% (0.15 0.41 0.02) = 7.396% kept HB3 PHE 60 - HN LEU 40 14.286% * 5.4683% (0.38 0.12 0.02) = 5.468% kept HB3 TRP 27 - HN LEU 40 14.286% * 2.2911% (0.98 0.02 0.02) = 2.291% kept HB2 PHE 97 - HN LEU 40 14.286% * 2.2557% (0.97 0.02 2.32) = 2.256% kept QE LYS+ 106 - HN LEU 40 14.286% * 1.3233% (0.57 0.02 0.02) = 1.323% kept Peak 1036 (1.93, 8.88, 128.13 ppm): 6 chemical-shift based assignments, quality = 0.962, support = 4.67, residual support = 88.5: O HB2 LEU 40 - HN LEU 40 16.667% * 99.7221% (0.97 10.0 4.68 88.76) = 99.722% kept HB3 MET 96 - HN LEU 40 16.667% * 0.0954% (0.92 1.0 0.02 0.70) = 0.095% HB3 GLU- 14 - HN LEU 40 16.667% * 0.0668% (0.65 1.0 0.02 0.02) = 0.067% HG3 MET 11 - HN LEU 40 16.667% * 0.0463% (0.45 1.0 0.02 0.02) = 0.046% HB3 ARG+ 54 - HN LEU 40 16.667% * 0.0463% (0.45 1.0 0.02 0.02) = 0.046% HB VAL 18 - HN LEU 40 16.667% * 0.0230% (0.22 1.0 0.02 0.02) = 0.023% Peak 1037 (1.46, 8.88, 128.13 ppm): 10 chemical-shift based assignments, quality = 0.693, support = 4.71, residual support = 87.2: O HB3 LEU 40 - HN LEU 40 10.000% * 69.6737% (0.61 10.0 4.55 88.76) = 69.674% kept HG LEU 40 - HN LEU 40 10.000% * 28.5201% (0.92 1.0 5.38 88.76) = 28.520% kept HG2 LYS+ 102 - HN LEU 40 10.000% * 1.2945% (0.57 1.0 0.40 0.02) = 1.295% kept HG LEU 67 - HN LEU 40 10.000% * 0.1126% (0.98 1.0 0.02 0.02) = 0.113% HB3 LEU 115 - HN LEU 40 10.000% * 0.1060% (0.92 1.0 0.02 0.02) = 0.106% HG LEU 115 - HN LEU 40 10.000% * 0.0959% (0.84 1.0 0.02 0.02) = 0.096% QB ALA 120 - HN LEU 40 10.000% * 0.0959% (0.84 1.0 0.02 0.02) = 0.096% HG LEU 73 - HN LEU 40 10.000% * 0.0515% (0.45 1.0 0.02 0.02) = 0.052% QG LYS+ 66 - HN LEU 40 10.000% * 0.0319% (0.28 1.0 0.02 0.02) = 0.032% HB3 LEU 67 - HN LEU 40 10.000% * 0.0177% (0.15 1.0 0.02 0.02) = 0.018% Peak 1038 (1.28, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.604, support = 2.11, residual support = 6.73: HG3 LYS+ 38 - HN LEU 40 14.286% * 30.2957% (0.53 2.16 1.35) = 30.296% kept QG2 THR 39 - HN LEU 40 14.286% * 28.9218% (0.28 3.89 21.65) = 28.922% kept QB ALA 34 - HN LEU 40 14.286% * 26.1502% (0.90 1.09 0.21) = 26.150% kept QG2 THR 23 - HN LEU 40 14.286% * 9.6945% (0.99 0.37 0.02) = 9.695% kept QG2 ILE 56 - HN LEU 40 14.286% * 4.6704% (0.73 0.24 0.02) = 4.670% kept QB ALA 91 - HN LEU 40 14.286% * 0.1485% (0.28 0.02 0.02) = 0.149% QG2 THR 77 - HN LEU 40 14.286% * 0.1189% (0.22 0.02 0.02) = 0.119% Peak 1039 (0.85, 8.88, 128.13 ppm): 6 chemical-shift based assignments, quality = 0.876, support = 1.16, residual support = 13.2: QG1 VAL 70 - HN LEU 40 16.667% * 46.7378% (0.84 1.49 27.54) = 46.738% kept QD1 LEU 71 - HN LEU 40 16.667% * 39.6143% (0.98 1.07 0.84) = 39.614% kept QG1 VAL 18 - HN LEU 40 16.667% * 10.0830% (0.73 0.37 0.02) = 10.083% kept HB3 LEU 104 - HN LEU 40 16.667% * 2.6383% (0.92 0.08 0.02) = 2.638% kept QD1 LEU 123 - HN LEU 40 16.667% * 0.7386% (0.98 0.02 0.48) = 0.739% HB3 LEU 63 - HN LEU 40 16.667% * 0.1879% (0.25 0.02 0.02) = 0.188% Peak 1040 (0.97, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.673, support = 3.27, residual support = 56.5: QD2 LEU 40 - HN LEU 40 14.286% * 63.3548% (0.53 4.62 88.76) = 63.355% kept QD2 LEU 71 - HN LEU 40 14.286% * 29.1895% (0.98 1.14 0.84) = 29.190% kept QD1 ILE 103 - HN LEU 40 14.286% * 3.8535% (0.92 0.16 0.02) = 3.854% kept QG2 ILE 103 - HN LEU 40 14.286% * 1.5098% (0.69 0.08 0.02) = 1.510% kept QD1 LEU 67 - HN LEU 40 14.286% * 1.2768% (0.57 0.09 0.02) = 1.277% kept HG3 LYS+ 74 - HN LEU 40 14.286% * 0.4173% (0.80 0.02 0.02) = 0.417% QG2 ILE 119 - HN LEU 40 14.286% * 0.3983% (0.76 0.02 0.02) = 0.398% Peak 1041 (0.20, 8.88, 128.13 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 5.49, residual support = 27.5: QG2 VAL 70 - HN LEU 40 100.000% *100.0000% (0.57 5.49 27.54) = 100.000% kept Peak 1042 (4.11, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.752, support = 1.63, residual support = 0.727: HA GLU- 36 - HN THR 39 14.286% * 51.2392% (0.80 2.22 0.92) = 51.239% kept HA ARG+ 54 - HN THR 39 14.286% * 26.9742% (0.90 1.04 0.23) = 26.974% kept HA ALA 34 - HN THR 39 14.286% * 10.7485% (0.22 1.68 1.79) = 10.749% kept HA LYS+ 81 - HN THR 39 14.286% * 7.1469% (0.90 0.28 0.02) = 7.147% kept HA ASN 28 - HN THR 39 14.286% * 3.1388% (0.38 0.29 0.02) = 3.139% kept HA ALA 124 - HN THR 39 14.286% * 0.5559% (0.97 0.02 0.02) = 0.556% HA LEU 115 - HN THR 39 14.286% * 0.1965% (0.34 0.02 0.02) = 0.196% Peak 1043 (4.42, 7.75, 114.55 ppm): 8 chemical-shift based assignments, quality = 0.769, support = 2.74, residual support = 10.8: HA SER 37 - HN THR 39 12.500% * 54.4229% (0.90 2.67 2.53) = 54.423% kept HA LEU 40 - HN THR 39 12.500% * 43.4639% (0.65 2.96 21.65) = 43.464% kept HA THR 46 - HN THR 39 12.500% * 0.4294% (0.95 0.02 0.02) = 0.429% HA GLN 17 - HN THR 39 12.500% * 0.4071% (0.90 0.02 0.02) = 0.407% HA GLU- 15 - HN THR 39 12.500% * 0.3792% (0.84 0.02 0.02) = 0.379% HA SER 13 - HN THR 39 12.500% * 0.3792% (0.84 0.02 0.02) = 0.379% HA PRO 58 - HN THR 39 12.500% * 0.3635% (0.80 0.02 0.02) = 0.363% HA VAL 42 - HN THR 39 12.500% * 0.1548% (0.34 0.02 0.02) = 0.155% Peak 1044 (3.84, 7.75, 114.55 ppm): 8 chemical-shift based assignments, quality = 0.401, support = 3.12, residual support = 25.4: O HB THR 39 - HN THR 39 12.500% * 89.0939% (0.41 10.0 3.30 28.34) = 89.094% kept HB3 SER 37 - HN THR 39 12.500% * 7.0898% (0.28 1.0 2.35 2.53) = 7.090% kept HB2 CYS 53 - HN THR 39 12.500% * 2.5830% (0.57 1.0 0.42 0.02) = 2.583% kept HB3 SER 82 - HN THR 39 12.500% * 0.6585% (0.76 1.0 0.08 0.02) = 0.659% HD3 PRO 52 - HN THR 39 12.500% * 0.2124% (0.98 1.0 0.02 0.02) = 0.212% HA GLN 30 - HN THR 39 12.500% * 0.2050% (0.95 1.0 0.02 0.02) = 0.205% QB SER 13 - HN THR 39 12.500% * 0.0972% (0.45 1.0 0.02 0.02) = 0.097% HA ILE 89 - HN THR 39 12.500% * 0.0603% (0.28 1.0 0.02 0.02) = 0.060% Peak 1045 (1.27, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.761, support = 4.49, residual support = 17.7: HG3 LYS+ 38 - HN THR 39 14.286% * 53.5140% (0.76 6.03 21.16) = 53.514% kept QB ALA 34 - HN THR 39 14.286% * 24.0298% (1.00 2.07 1.79) = 24.030% kept QG2 THR 39 - HN THR 39 14.286% * 20.8165% (0.49 3.68 28.34) = 20.816% kept QG2 THR 23 - HN THR 39 14.286% * 1.2662% (0.87 0.13 0.02) = 1.266% kept QG2 ILE 56 - HN THR 39 14.286% * 0.2144% (0.92 0.02 0.02) = 0.214% QB ALA 91 - HN THR 39 14.286% * 0.1131% (0.49 0.02 0.02) = 0.113% HG13 ILE 19 - HN THR 39 14.286% * 0.0460% (0.20 0.02 0.02) = 0.046% Peak 1046 (3.79, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.796, support = 6.03, residual support = 183.1: O HA LYS+ 38 - HN LYS+ 38 20.000% * 98.5932% (0.80 10.0 6.11 185.76) = 98.593% kept HA VAL 83 - HN LYS+ 38 20.000% * 1.2477% (0.53 1.0 0.39 0.02) = 1.248% kept HA GLU- 100 - HN LYS+ 38 20.000% * 0.0697% (0.57 1.0 0.02 0.26) = 0.070% HD2 PRO 58 - HN LYS+ 38 20.000% * 0.0552% (0.45 1.0 0.02 0.02) = 0.055% HA VAL 24 - HN LYS+ 38 20.000% * 0.0342% (0.28 1.0 0.02 0.02) = 0.034% Peak 1047 (2.18, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 0.996, support = 5.83, residual support = 184.9: O HB2 LYS+ 38 - HN LYS+ 38 14.286% * 99.5504% (1.00 10.0 5.85 185.76) = 99.550% kept HG3 GLU- 29 - HN LYS+ 38 14.286% * 0.2848% (0.73 1.0 0.08 0.02) = 0.285% HB2 GLN 90 - HN LYS+ 38 14.286% * 0.0524% (0.53 1.0 0.02 0.02) = 0.052% HB2 GLU- 25 - HN LYS+ 38 14.286% * 0.0340% (0.34 1.0 0.02 0.02) = 0.034% HB3 GLU- 29 - HN LYS+ 38 14.286% * 0.0340% (0.34 1.0 0.02 0.02) = 0.034% QG GLN 17 - HN LYS+ 38 14.286% * 0.0248% (0.25 1.0 0.02 0.02) = 0.025% HB VAL 70 - HN LYS+ 38 14.286% * 0.0197% (0.20 1.0 0.02 0.02) = 0.020% Peak 1048 (1.89, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.892, support = 5.07, residual support = 184.7: O HB3 LYS+ 38 - HN LYS+ 38 10.000% * 99.4497% (0.90 10.0 5.10 185.76) = 99.450% kept HB3 GLN 30 - HN LYS+ 38 10.000% * 0.1099% (0.99 1.0 0.02 0.02) = 0.110% HB2 MET 92 - HN LYS+ 38 10.000% * 0.1099% (0.99 1.0 0.02 0.02) = 0.110% HB3 PRO 58 - HN LYS+ 38 10.000% * 0.0994% (0.90 1.0 0.02 0.02) = 0.099% HB ILE 56 - HN LYS+ 38 10.000% * 0.0847% (0.76 1.0 0.02 0.02) = 0.085% QB LYS+ 106 - HN LYS+ 38 10.000% * 0.0378% (0.34 1.0 0.02 0.02) = 0.038% QB LYS+ 81 - HN LYS+ 38 10.000% * 0.0342% (0.31 1.0 0.02 0.02) = 0.034% HB3 GLN 90 - HN LYS+ 38 10.000% * 0.0277% (0.25 1.0 0.02 0.02) = 0.028% HG3 MET 11 - HN LYS+ 38 10.000% * 0.0247% (0.22 1.0 0.02 0.02) = 0.025% QB LYS+ 33 - HN LYS+ 38 10.000% * 0.0219% (0.20 1.0 0.02 0.02) = 0.022% Peak 1049 (1.31, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 0.66, support = 5.28, residual support = 171.4: HG2 LYS+ 38 - HN LYS+ 38 14.286% * 92.2466% (0.65 5.70 185.76) = 92.247% kept QB ALA 88 - HN LYS+ 38 14.286% * 6.6897% (0.95 0.28 0.02) = 6.690% kept QG2 THR 77 - HN LYS+ 38 14.286% * 0.4730% (0.95 0.02 0.02) = 0.473% HG2 LYS+ 99 - HN LYS+ 38 14.286% * 0.2631% (0.53 0.02 0.62) = 0.263% HG2 LYS+ 111 - HN LYS+ 38 14.286% * 0.1390% (0.28 0.02 0.02) = 0.139% HB2 LEU 31 - HN LYS+ 38 14.286% * 0.1113% (0.22 0.02 0.02) = 0.111% QG2 THR 23 - HN LYS+ 38 14.286% * 0.0772% (0.15 0.02 0.02) = 0.077% Peak 1051 (3.87, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.985, support = 3.39, residual support = 25.5: O HB3 SER 37 - HN SER 37 12.500% * 91.5590% (0.99 10.0 3.63 27.67) = 91.559% kept HB THR 39 - HN SER 37 12.500% * 5.2100% (0.99 1.0 1.14 2.53) = 5.210% kept HA ILE 89 - HN SER 37 12.500% * 1.5236% (0.99 1.0 0.33 0.02) = 1.524% kept HB THR 118 - HN SER 37 12.500% * 1.5049% (0.73 1.0 0.45 0.02) = 1.505% kept QB SER 13 - HN SER 37 12.500% * 0.0905% (0.98 1.0 0.02 0.02) = 0.091% HB3 SER 82 - HN SER 37 12.500% * 0.0706% (0.76 1.0 0.02 0.02) = 0.071% HD3 PRO 52 - HN SER 37 12.500% * 0.0230% (0.25 1.0 0.02 0.02) = 0.023% HA GLN 30 - HN SER 37 12.500% * 0.0183% (0.20 1.0 0.02 0.02) = 0.018% Peak 1052 (2.15, 7.91, 112.05 ppm): 6 chemical-shift based assignments, quality = 0.957, support = 3.35, residual support = 12.3: QB GLU- 36 - HN SER 37 16.667% * 90.2062% (1.00 3.69 13.63) = 90.206% kept HB2 GLN 90 - HN SER 37 16.667% * 5.4850% (0.69 0.33 0.02) = 5.485% kept HB3 GLU- 29 - HN SER 37 16.667% * 1.7628% (0.87 0.08 0.02) = 1.763% kept HG3 GLU- 100 - HN SER 37 16.667% * 1.0721% (0.18 0.25 0.02) = 1.072% kept HG3 GLU- 29 - HN SER 37 16.667% * 0.9892% (0.49 0.08 0.02) = 0.989% HB3 GLU- 79 - HN SER 37 16.667% * 0.4848% (0.99 0.02 0.02) = 0.485% Peak 1053 (1.30, 7.91, 112.05 ppm): 5 chemical-shift based assignments, quality = 0.4, support = 4.41, residual support = 14.3: HG2 LYS+ 38 - HN SER 37 20.000% * 92.3094% (0.38 4.77 15.52) = 92.309% kept QB ALA 88 - HN SER 37 20.000% * 6.0297% (0.73 0.16 0.02) = 6.030% kept QG2 THR 77 - HN SER 37 20.000% * 1.0223% (0.99 0.02 0.02) = 1.022% kept QG2 THR 23 - HN SER 37 20.000% * 0.3518% (0.34 0.02 0.02) = 0.352% HG2 LYS+ 99 - HN SER 37 20.000% * 0.2868% (0.28 0.02 0.02) = 0.287% Peak 1054 (2.93, 7.76, 119.36 ppm): 6 chemical-shift based assignments, quality = 0.632, support = 5.44, residual support = 33.2: HB2 ASN 35 - HN GLU- 36 16.667% * 97.7725% (0.65 5.56 33.91) = 97.772% kept QE LYS+ 65 - HN GLU- 36 16.667% * 0.5423% (1.00 0.02 0.02) = 0.542% HB2 ASP- 86 - HN GLU- 36 16.667% * 0.5142% (0.95 0.02 0.02) = 0.514% HB2 ASN 28 - HN GLU- 36 16.667% * 0.5142% (0.95 0.02 0.02) = 0.514% QE LYS+ 33 - HN GLU- 36 16.667% * 0.4715% (0.87 0.02 0.02) = 0.471% HB2 ASP- 78 - HN GLU- 36 16.667% * 0.1854% (0.34 0.02 0.02) = 0.185% Peak 1055 (2.47, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.959, support = 4.55, residual support = 71.9: HG2 GLU- 36 - HN GLU- 36 25.000% * 99.4015% (0.97 4.58 72.28) = 99.402% kept HG3 MET 96 - HN GLU- 36 25.000% * 0.3602% (0.80 0.02 0.02) = 0.360% HB3 ASP- 62 - HN GLU- 36 25.000% * 0.1688% (0.38 0.02 0.02) = 0.169% HG3 GLN 116 - HN GLU- 36 25.000% * 0.0694% (0.15 0.02 0.02) = 0.069% Peak 1056 (2.14, 7.76, 119.36 ppm): 7 chemical-shift based assignments, quality = 0.884, support = 6.16, residual support = 68.2: O QB GLU- 36 - HN GLU- 36 14.286% * 94.3993% (0.90 10.0 6.48 72.28) = 94.399% kept HB3 GLU- 29 - HN GLU- 36 14.286% * 3.1441% (0.61 1.0 0.98 0.10) = 3.144% kept HB3 GLU- 79 - HN GLU- 36 14.286% * 1.8888% (0.95 1.0 0.38 0.02) = 1.889% kept HB2 GLN 90 - HN GLU- 36 14.286% * 0.4858% (0.41 1.0 0.22 0.02) = 0.486% HG3 GLU- 100 - HN GLU- 36 14.286% * 0.0395% (0.38 1.0 0.02 0.02) = 0.040% HG3 GLU- 29 - HN GLU- 36 14.286% * 0.0262% (0.25 1.0 0.02 0.10) = 0.026% HB VAL 24 - HN GLU- 36 14.286% * 0.0162% (0.15 1.0 0.02 0.02) = 0.016% Peak 1057 (2.29, 7.76, 119.36 ppm): 11 chemical-shift based assignments, quality = 0.615, support = 4.33, residual support = 68.2: HG3 GLU- 36 - HN GLU- 36 9.091% * 94.3501% (0.65 4.58 72.28) = 94.350% kept QG GLN 90 - HN GLU- 36 9.091% * 2.3323% (0.20 0.37 0.02) = 2.332% kept HB3 PHE 72 - HN GLU- 36 9.091% * 0.8524% (0.25 0.11 0.02) = 0.852% QB MET 11 - HN GLU- 36 9.091% * 0.5713% (0.90 0.02 0.02) = 0.571% HG2 MET 92 - HN GLU- 36 9.091% * 0.4121% (0.65 0.02 0.02) = 0.412% QG GLU- 114 - HN GLU- 36 9.091% * 0.3606% (0.57 0.02 0.02) = 0.361% HB2 GLU- 79 - HN GLU- 36 9.091% * 0.3101% (0.49 0.02 0.02) = 0.310% QG GLU- 15 - HN GLU- 36 9.091% * 0.2856% (0.45 0.02 0.02) = 0.286% HB2 ASP- 44 - HN GLU- 36 9.091% * 0.2173% (0.34 0.02 0.02) = 0.217% QG GLU- 14 - HN GLU- 36 9.091% * 0.1966% (0.31 0.02 0.02) = 0.197% HG2 PRO 52 - HN GLU- 36 9.091% * 0.1116% (0.18 0.02 0.02) = 0.112% Peak 1058 (3.55, 6.53, 110.12 ppm): 3 chemical-shift based assignments, quality = 0.511, support = 0.02, residual support = 0.02: HD2 PRO 93 - HD22 ASN 35 33.333% * 42.5614% (0.57 0.02 0.02) = 42.561% kept HB2 TRP 27 - HD22 ASN 35 33.333% * 42.5614% (0.57 0.02 0.02) = 42.561% kept HA2 GLY 101 - HD22 ASN 35 33.333% * 14.8773% (0.20 0.02 0.02) = 14.877% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 1059 (2.94, 6.53, 110.12 ppm): 6 chemical-shift based assignments, quality = 0.763, support = 3.34, residual support = 47.0: O HB2 ASN 35 - HD22 ASN 35 16.667% * 97.9385% (0.76 10.0 3.41 48.03) = 97.938% kept HB2 ASN 28 - HD22 ASN 35 16.667% * 1.6810% (0.87 1.0 0.30 0.14) = 1.681% kept HB2 ASP- 86 - HD22 ASN 35 16.667% * 0.1270% (0.99 1.0 0.02 0.02) = 0.127% QE LYS+ 65 - HD22 ASN 35 16.667% * 0.1237% (0.96 1.0 0.02 0.02) = 0.124% QE LYS+ 33 - HD22 ASN 35 16.667% * 0.0979% (0.76 1.0 0.02 1.30) = 0.098% HB2 ASP- 78 - HD22 ASN 35 16.667% * 0.0320% (0.25 1.0 0.02 0.02) = 0.032% Peak 1060 (3.99, 7.37, 110.13 ppm): 10 chemical-shift based assignments, quality = 0.831, support = 0.855, residual support = 1.09: HA VAL 18 - HD21 ASN 35 10.000% * 23.8158% (0.87 1.12 1.07) = 23.816% kept HA GLU- 29 - HD21 ASN 35 10.000% * 20.0322% (0.83 0.98 2.91) = 20.032% kept HA LYS+ 33 - HD21 ASN 35 10.000% * 17.1925% (0.69 1.02 1.30) = 17.192% kept HB2 SER 82 - HD21 ASN 35 10.000% * 15.4900% (0.92 0.69 0.10) = 15.490% kept HA ALA 88 - HD21 ASN 35 10.000% * 11.9526% (0.80 0.61 0.10) = 11.953% kept HA SER 48 - HD21 ASN 35 10.000% * 8.9698% (0.96 0.38 0.02) = 8.970% kept HA GLN 32 - HD21 ASN 35 10.000% * 1.9033% (0.76 0.10 0.02) = 1.903% kept HD2 PRO 52 - HD21 ASN 35 10.000% * 0.2768% (0.57 0.02 0.02) = 0.277% HA GLN 116 - HD21 ASN 35 10.000% * 0.1835% (0.38 0.02 0.02) = 0.184% HA VAL 70 - HD21 ASN 35 10.000% * 0.1835% (0.38 0.02 0.02) = 0.184% Peak 1061 (2.93, 7.37, 110.13 ppm): 6 chemical-shift based assignments, quality = 0.62, support = 3.2, residual support = 44.8: O HB2 ASN 35 - HD21 ASN 35 16.667% * 93.0971% (0.61 10.0 3.41 48.03) = 93.097% kept QE LYS+ 33 - HD21 ASN 35 16.667% * 4.2938% (0.90 1.0 0.62 1.30) = 4.294% kept HB2 ASN 28 - HD21 ASN 35 16.667% * 1.8320% (0.96 1.0 0.25 0.14) = 1.832% kept HB2 ASP- 86 - HD21 ASN 35 16.667% * 0.5660% (0.92 1.0 0.08 0.02) = 0.566% QE LYS+ 65 - HD21 ASN 35 16.667% * 0.1535% (1.00 1.0 0.02 0.02) = 0.153% HB2 ASP- 78 - HD21 ASN 35 16.667% * 0.0576% (0.38 1.0 0.02 0.02) = 0.058% Peak 1062 (4.00, 8.06, 119.69 ppm): 10 chemical-shift based assignments, quality = 0.679, support = 4.21, residual support = 31.8: O HA GLN 32 - HN GLN 32 10.000% * 77.9840% (0.65 10.0 4.42 35.89) = 77.984% kept HA LYS+ 33 - HN GLN 32 10.000% * 19.0375% (0.80 1.0 3.94 20.15) = 19.038% kept HA GLU- 29 - HN GLN 32 10.000% * 2.3840% (0.92 1.0 0.43 0.02) = 2.384% kept HB2 SER 82 - HN GLN 32 10.000% * 0.1182% (0.98 1.0 0.02 0.02) = 0.118% HA VAL 18 - HN GLN 32 10.000% * 0.1140% (0.95 1.0 0.02 0.02) = 0.114% HA SER 48 - HN GLN 32 10.000% * 0.1081% (0.90 1.0 0.02 0.02) = 0.108% HA ALA 88 - HN GLN 32 10.000% * 0.0828% (0.69 1.0 0.02 0.02) = 0.083% HA GLN 116 - HN GLN 32 10.000% * 0.0587% (0.49 1.0 0.02 0.02) = 0.059% HA VAL 70 - HN GLN 32 10.000% * 0.0587% (0.49 1.0 0.02 0.02) = 0.059% HD2 PRO 52 - HN GLN 32 10.000% * 0.0540% (0.45 1.0 0.02 0.02) = 0.054% Peak 1063 (4.01, 7.95, 120.58 ppm): 9 chemical-shift based assignments, quality = 0.863, support = 5.21, residual support = 114.2: O HA LYS+ 33 - HN LYS+ 33 11.111% * 99.4322% (0.87 10.0 5.24 114.82) = 99.432% kept HA VAL 70 - HN LYS+ 33 11.111% * 0.1146% (1.00 1.0 0.02 0.02) = 0.115% HA GLN 116 - HN LYS+ 33 11.111% * 0.1146% (1.00 1.0 0.02 0.02) = 0.115% HA GLU- 29 - HN LYS+ 33 11.111% * 0.0832% (0.73 1.0 0.02 0.02) = 0.083% HA VAL 18 - HN LYS+ 33 11.111% * 0.0787% (0.69 1.0 0.02 0.02) = 0.079% HB2 SER 82 - HN LYS+ 33 11.111% * 0.0695% (0.61 1.0 0.02 0.64) = 0.070% HB2 SER 37 - HN LYS+ 33 11.111% * 0.0558% (0.49 1.0 0.02 0.02) = 0.056% HA SER 48 - HN LYS+ 33 11.111% * 0.0286% (0.25 1.0 0.02 0.02) = 0.029% HA1 GLY 16 - HN LYS+ 33 11.111% * 0.0227% (0.20 1.0 0.02 0.02) = 0.023% Peak 1064 (4.16, 8.29, 121.00 ppm): 9 chemical-shift based assignments, quality = 0.218, support = 3.98, residual support = 17.7: O HA ASN 28 - HN GLU- 29 11.111% * 83.8589% (0.18 10.0 4.63 21.03) = 83.859% kept HA ALA 34 - HN GLU- 29 11.111% * 5.5422% (0.31 1.0 0.75 1.97) = 5.542% kept HA GLU- 25 - HN GLU- 29 11.111% * 4.9322% (0.22 1.0 0.93 0.02) = 4.932% kept HA THR 26 - HN GLU- 29 11.111% * 4.5033% (0.95 1.0 0.20 0.02) = 4.503% kept HA CYS 53 - HN GLU- 29 11.111% * 0.3289% (0.69 1.0 0.02 0.02) = 0.329% HA GLU- 114 - HN GLU- 29 11.111% * 0.3098% (0.65 1.0 0.02 0.02) = 0.310% HA1 GLY 101 - HN GLU- 29 11.111% * 0.2331% (0.49 1.0 0.02 0.02) = 0.233% HA ILE 19 - HN GLU- 29 11.111% * 0.1969% (0.41 1.0 0.02 0.02) = 0.197% HA LEU 115 - HN GLU- 29 11.111% * 0.0948% (0.20 1.0 0.02 0.02) = 0.095% Peak 1065 (2.93, 6.97, 111.81 ppm): 6 chemical-shift based assignments, quality = 0.935, support = 3.16, residual support = 81.2: O HB2 ASN 28 - HD22 ASN 28 16.667% * 98.8397% (0.95 10.0 3.20 82.15) = 98.840% kept HB2 ASP- 86 - HD22 ASN 28 16.667% * 0.4855% (0.95 1.0 0.10 0.02) = 0.486% QE LYS+ 65 - HD22 ASN 28 16.667% * 0.4809% (1.00 1.0 0.09 0.02) = 0.481% QE LYS+ 33 - HD22 ASN 28 16.667% * 0.0906% (0.87 1.0 0.02 0.02) = 0.091% HB2 ASN 35 - HD22 ASN 28 16.667% * 0.0676% (0.65 1.0 0.02 0.14) = 0.068% HB2 ASP- 78 - HD22 ASN 28 16.667% * 0.0356% (0.34 1.0 0.02 0.02) = 0.036% Peak 1066 (2.72, 7.18, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.623, support = 3.76, residual support = 124.3: O HG2 GLN 30 - HE21 GLN 30 33.333% * 92.8703% (0.61 10.0 3.96 133.18) = 92.870% kept HB3 ASN 28 - HE21 GLN 30 33.333% * 7.1029% (0.84 1.0 1.11 8.81) = 7.103% kept QE LYS+ 121 - HE21 GLN 30 33.333% * 0.0268% (0.18 1.0 0.02 4.21) = 0.027% Peak 1067 (2.72, 6.64, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.614, support = 4.05, residual support = 129.1: O HG2 GLN 30 - HE22 GLN 30 33.333% * 96.7551% (0.61 10.0 4.17 133.18) = 96.755% kept HB3 ASN 28 - HE22 GLN 30 33.333% * 3.2169% (0.84 1.0 0.48 8.81) = 3.217% kept QE LYS+ 121 - HE22 GLN 30 33.333% * 0.0279% (0.18 1.0 0.02 4.21) = 0.028% Peak 1068 (2.73, 6.97, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.895, support = 3.08, residual support = 82.0: O HB3 ASN 28 - HD22 ASN 28 25.000% * 99.7665% (0.90 10.0 3.09 82.15) = 99.766% kept HG2 GLN 30 - HD22 ASN 28 25.000% * 0.1110% (1.00 1.0 0.02 8.81) = 0.111% QE LYS+ 121 - HD22 ASN 28 25.000% * 0.0808% (0.73 1.0 0.02 0.02) = 0.081% HB3 HIS 122 - HD22 ASN 28 25.000% * 0.0418% (0.38 1.0 0.02 0.58) = 0.042% Peak 1069 (1.07, 6.97, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.838, support = 1.34, residual support = 3.7: HG LEU 63 - HD22 ASN 28 25.000% * 55.4748% (0.87 1.80 2.83) = 55.475% kept QG2 VAL 24 - HD22 ASN 28 25.000% * 31.2233% (0.97 0.91 6.73) = 31.223% kept HG3 LYS+ 112 - HD22 ASN 28 25.000% * 8.0928% (0.45 0.51 0.02) = 8.093% kept QG1 VAL 107 - HD22 ASN 28 25.000% * 5.2091% (0.38 0.39 0.50) = 5.209% kept Peak 1070 (4.01, 8.29, 121.00 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 5.36, residual support = 71.7: O HA GLU- 29 - HN GLU- 29 10.000% * 95.4293% (0.84 10.0 5.58 75.13) = 95.429% kept HA LYS+ 33 - HN GLU- 29 10.000% * 4.0528% (0.95 1.0 0.75 0.02) = 4.053% kept HA VAL 70 - HN GLU- 29 10.000% * 0.1120% (0.98 1.0 0.02 0.02) = 0.112% HA GLN 116 - HN GLU- 29 10.000% * 0.1120% (0.98 1.0 0.02 0.02) = 0.112% HA VAL 18 - HN GLU- 29 10.000% * 0.0915% (0.80 1.0 0.02 0.02) = 0.091% HB2 SER 82 - HN GLU- 29 10.000% * 0.0830% (0.73 1.0 0.02 0.02) = 0.083% HB2 SER 37 - HN GLU- 29 10.000% * 0.0429% (0.38 1.0 0.02 0.02) = 0.043% HA SER 48 - HN GLU- 29 10.000% * 0.0390% (0.34 1.0 0.02 0.02) = 0.039% HA ALA 88 - HN GLU- 29 10.000% * 0.0200% (0.18 1.0 0.02 0.02) = 0.020% HA GLN 32 - HN GLU- 29 10.000% * 0.0176% (0.15 1.0 0.02 0.02) = 0.018% Peak 1071 (2.93, 8.29, 121.00 ppm): 6 chemical-shift based assignments, quality = 0.918, support = 3.93, residual support = 13.9: HB2 ASN 28 - HN GLU- 29 16.667% * 64.6237% (0.97 5.44 21.03) = 64.624% kept HB2 ASP- 86 - HN GLU- 29 16.667% * 15.7579% (0.92 1.39 0.24) = 15.758% kept QE LYS+ 33 - HN GLU- 29 16.667% * 11.1439% (0.90 1.01 0.02) = 11.144% kept HB2 ASN 35 - HN GLU- 29 16.667% * 8.1357% (0.61 1.09 2.91) = 8.136% kept QE LYS+ 65 - HN GLU- 29 16.667% * 0.2463% (1.00 0.02 0.02) = 0.246% HB2 ASP- 78 - HN GLU- 29 16.667% * 0.0924% (0.38 0.02 0.02) = 0.092% Peak 1072 (2.74, 8.29, 121.00 ppm): 4 chemical-shift based assignments, quality = 0.759, support = 4.96, residual support = 22.6: HG2 GLN 30 - HN GLU- 29 25.000% * 52.1450% (0.87 4.51 24.18) = 52.145% kept HB3 ASN 28 - HN GLU- 29 25.000% * 47.4304% (0.65 5.50 21.03) = 47.430% kept QE LYS+ 121 - HN GLU- 29 25.000% * 0.2522% (0.95 0.02 0.02) = 0.252% HB3 HIS 122 - HN GLU- 29 25.000% * 0.1724% (0.65 0.02 0.02) = 0.172% Peak 1073 (2.42, 8.29, 121.00 ppm): 6 chemical-shift based assignments, quality = 0.537, support = 4.44, residual support = 66.5: HG2 GLU- 29 - HN GLU- 29 16.667% * 88.5458% (0.57 4.95 75.13) = 88.546% kept HB3 ASP- 86 - HN GLU- 29 16.667% * 8.6804% (0.41 0.67 0.24) = 8.680% kept QG GLN 32 - HN GLU- 29 16.667% * 0.9927% (0.28 0.11 0.02) = 0.993% QE LYS+ 112 - HN GLU- 29 16.667% * 0.6265% (0.99 0.02 0.02) = 0.627% HB3 PHE 45 - HN GLU- 29 16.667% * 0.6265% (0.99 0.02 0.02) = 0.627% HB VAL 107 - HN GLU- 29 16.667% * 0.5280% (0.84 0.02 0.02) = 0.528% Peak 1075 (4.15, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.619, support = 3.53, residual support = 5.52: HA ASN 28 - HN GLN 30 6.250% * 55.3611% (0.45 5.62 8.81) = 55.361% kept HA THR 26 - HN GLN 30 6.250% * 24.1466% (0.97 1.14 2.24) = 24.147% kept HA ALA 34 - HN GLN 30 6.250% * 13.0995% (0.65 0.92 0.76) = 13.099% kept HA1 GLY 101 - HN GLN 30 6.250% * 6.4067% (0.84 0.35 0.02) = 6.407% kept HA GLU- 114 - HN GLN 30 6.250% * 0.4155% (0.95 0.02 0.02) = 0.415% HA LEU 115 - HN GLN 30 6.250% * 0.2138% (0.49 0.02 0.30) = 0.214% HA CYS 53 - HN GLN 30 6.250% * 0.1498% (0.34 0.02 0.02) = 0.150% HA ILE 19 - HN GLN 30 6.250% * 0.0678% (0.15 0.02 7.82) = 0.068% HA THR 26 - HN LYS+ 99 6.250% * 0.0278% (0.06 0.02 0.02) = 0.028% HA GLU- 114 - HN LYS+ 99 6.250% * 0.0273% (0.06 0.02 0.02) = 0.027% HA1 GLY 101 - HN LYS+ 99 6.250% * 0.0241% (0.05 0.02 1.17) = 0.024% HA ALA 34 - HN LYS+ 99 6.250% * 0.0187% (0.04 0.02 0.02) = 0.019% HA LEU 115 - HN LYS+ 99 6.250% * 0.0140% (0.03 0.02 0.02) = 0.014% HA ASN 28 - HN LYS+ 99 6.250% * 0.0129% (0.03 0.02 0.11) = 0.013% HA CYS 53 - HN LYS+ 99 6.250% * 0.0098% (0.02 0.02 0.02) = 0.010% HA ILE 19 - HN LYS+ 99 6.250% * 0.0045% (0.01 0.02 0.02) = 0.004% Peak 1076 (4.00, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.99, support = 5.32, residual support = 24.0: O HA GLU- 29 - HN GLN 30 4.545% * 99.2453% (1.00 10.0 5.36 24.18) = 99.245% kept HA VAL 18 - HN GLN 30 4.545% * 0.0986% (0.99 1.0 0.02 0.02) = 0.099% HA LYS+ 33 - HN GLN 30 4.545% * 0.0975% (0.98 1.0 0.02 0.02) = 0.097% HB2 SER 82 - HN GLN 30 4.545% * 0.0960% (0.97 1.0 0.02 0.02) = 0.096% HA GLU- 29 - HN LYS+ 99 4.545% * 0.0895% (0.07 1.0 0.27 0.02) = 0.089% HA GLN 116 - HN GLN 30 4.545% * 0.0760% (0.76 1.0 0.02 0.02) = 0.076% HA VAL 70 - HN GLN 30 4.545% * 0.0760% (0.76 1.0 0.02 0.02) = 0.076% HA SER 48 - HN GLN 30 4.545% * 0.0643% (0.65 1.0 0.02 0.02) = 0.064% HA ALA 88 - HN GLN 30 4.545% * 0.0409% (0.41 1.0 0.02 0.02) = 0.041% HA GLN 32 - HN GLN 30 4.545% * 0.0373% (0.38 1.0 0.02 0.70) = 0.037% HD2 PRO 52 - HN GLN 30 4.545% * 0.0221% (0.22 1.0 0.02 0.02) = 0.022% HB2 SER 37 - HN GLN 30 4.545% * 0.0153% (0.15 1.0 0.02 0.02) = 0.015% HA VAL 18 - HN LYS+ 99 4.545% * 0.0065% (0.07 1.0 0.02 0.02) = 0.006% HA LYS+ 33 - HN LYS+ 99 4.545% * 0.0064% (0.06 1.0 0.02 0.02) = 0.006% HB2 SER 82 - HN LYS+ 99 4.545% * 0.0063% (0.06 1.0 0.02 0.02) = 0.006% HA GLN 116 - HN LYS+ 99 4.545% * 0.0050% (0.05 1.0 0.02 0.02) = 0.005% HA VAL 70 - HN LYS+ 99 4.545% * 0.0050% (0.05 1.0 0.02 0.02) = 0.005% HA SER 48 - HN LYS+ 99 4.545% * 0.0042% (0.04 1.0 0.02 0.02) = 0.004% HA ALA 88 - HN LYS+ 99 4.545% * 0.0027% (0.03 1.0 0.02 0.02) = 0.003% HA GLN 32 - HN LYS+ 99 4.545% * 0.0025% (0.02 1.0 0.02 0.02) = 0.002% HD2 PRO 52 - HN LYS+ 99 4.545% * 0.0015% (0.01 1.0 0.02 0.02) = 0.001% HB2 SER 37 - HN LYS+ 99 4.545% * 0.0010% (0.01 1.0 0.02 0.02) = 0.001% Peak 1077 (3.84, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.919, support = 5.97, residual support = 132.6: O HA GLN 30 - HN GLN 30 6.250% * 99.5516% (0.92 10.0 5.99 133.18) = 99.552% kept HD3 PRO 52 - HN GLN 30 6.250% * 0.1041% (0.97 1.0 0.02 0.02) = 0.104% HB3 SER 82 - HN GLN 30 6.250% * 0.0864% (0.80 1.0 0.02 0.02) = 0.086% HB2 CYS 53 - HN GLN 30 6.250% * 0.0567% (0.53 1.0 0.02 0.02) = 0.057% QB SER 13 - HN GLN 30 6.250% * 0.0525% (0.49 1.0 0.02 0.02) = 0.052% HB THR 39 - HN GLN 30 6.250% * 0.0483% (0.45 1.0 0.02 0.02) = 0.048% HB3 SER 37 - HN GLN 30 6.250% * 0.0333% (0.31 1.0 0.02 0.02) = 0.033% HA ILE 89 - HN GLN 30 6.250% * 0.0333% (0.31 1.0 0.02 0.02) = 0.033% HD3 PRO 52 - HN LYS+ 99 6.250% * 0.0068% (0.06 1.0 0.02 0.02) = 0.007% HA GLN 30 - HN LYS+ 99 6.250% * 0.0065% (0.06 1.0 0.02 0.02) = 0.007% HB3 SER 82 - HN LYS+ 99 6.250% * 0.0057% (0.05 1.0 0.02 0.02) = 0.006% HB2 CYS 53 - HN LYS+ 99 6.250% * 0.0037% (0.03 1.0 0.02 0.02) = 0.004% QB SER 13 - HN LYS+ 99 6.250% * 0.0034% (0.03 1.0 0.02 0.02) = 0.003% HB THR 39 - HN LYS+ 99 6.250% * 0.0032% (0.03 1.0 0.02 0.02) = 0.003% HA ILE 89 - HN LYS+ 99 6.250% * 0.0022% (0.02 1.0 0.02 0.02) = 0.002% HB3 SER 37 - HN LYS+ 99 6.250% * 0.0022% (0.02 1.0 0.02 0.02) = 0.002% Peak 1078 (2.73, 8.31, 118.54 ppm): 8 chemical-shift based assignments, quality = 0.945, support = 5.55, residual support = 87.5: HG2 GLN 30 - HN GLN 30 12.500% * 63.4698% (1.00 6.88 133.18) = 63.470% kept HB3 ASN 28 - HN GLN 30 12.500% * 30.8524% (0.90 3.72 8.81) = 30.852% kept QE LYS+ 121 - HN GLN 30 12.500% * 4.8489% (0.73 0.72 4.21) = 4.849% kept HB3 HIS 122 - HN GLN 30 12.500% * 0.7925% (0.38 0.23 0.02) = 0.793% HG2 GLN 30 - HN LYS+ 99 12.500% * 0.0121% (0.07 0.02 0.02) = 0.012% HB3 ASN 28 - HN LYS+ 99 12.500% * 0.0109% (0.06 0.02 0.11) = 0.011% QE LYS+ 121 - HN LYS+ 99 12.500% * 0.0088% (0.05 0.02 0.02) = 0.009% HB3 HIS 122 - HN LYS+ 99 12.500% * 0.0046% (0.02 0.02 0.02) = 0.005% Peak 1079 (1.87, 8.31, 118.54 ppm): 26 chemical-shift based assignments, quality = 0.708, support = 4.91, residual support = 114.2: O HB3 GLN 30 - HN GLN 30 3.846% * 85.7230% (0.69 10.0 5.63 133.18) = 85.723% kept HB ILE 56 - HN GLN 30 3.846% * 5.1213% (0.97 1.0 0.85 1.46) = 5.121% kept QB LYS+ 106 - HN GLN 30 3.846% * 3.2681% (0.90 1.0 0.58 0.02) = 3.268% kept HB3 GLN 90 - HN GLN 30 3.846% * 3.0735% (0.80 1.0 0.62 0.02) = 3.074% kept HG2 ARG+ 54 - HN GLN 30 3.846% * 1.2294% (0.57 1.0 0.35 0.02) = 1.229% kept HB3 LYS+ 38 - HN GLN 30 3.846% * 1.0028% (0.87 1.0 0.19 0.02) = 1.003% kept QB LYS+ 81 - HN GLN 30 3.846% * 0.1083% (0.87 1.0 0.02 0.02) = 0.108% QB LYS+ 33 - HN GLN 30 3.846% * 0.0906% (0.73 1.0 0.02 0.02) = 0.091% HB3 ASP- 105 - HN GLN 30 3.846% * 0.0757% (0.61 1.0 0.02 0.02) = 0.076% HB2 MET 92 - HN GLN 30 3.846% * 0.0657% (0.53 1.0 0.02 0.02) = 0.066% HB ILE 103 - HN GLN 30 3.846% * 0.0657% (0.53 1.0 0.02 0.02) = 0.066% HG3 PRO 68 - HN GLN 30 3.846% * 0.0607% (0.49 1.0 0.02 0.02) = 0.061% HB3 PRO 58 - HN GLN 30 3.846% * 0.0426% (0.34 1.0 0.02 0.02) = 0.043% HB ILE 56 - HN LYS+ 99 3.846% * 0.0079% (0.06 1.0 0.02 0.02) = 0.008% QB LYS+ 106 - HN LYS+ 99 3.846% * 0.0074% (0.06 1.0 0.02 0.02) = 0.007% HB3 LYS+ 38 - HN LYS+ 99 3.846% * 0.0071% (0.06 1.0 0.02 0.62) = 0.007% QB LYS+ 81 - HN LYS+ 99 3.846% * 0.0071% (0.06 1.0 0.02 0.02) = 0.007% HB3 GLN 90 - HN LYS+ 99 3.846% * 0.0066% (0.05 1.0 0.02 0.02) = 0.007% QB LYS+ 33 - HN LYS+ 99 3.846% * 0.0060% (0.05 1.0 0.02 0.02) = 0.006% HB3 GLN 30 - HN LYS+ 99 3.846% * 0.0056% (0.05 1.0 0.02 0.02) = 0.006% HB3 ASP- 105 - HN LYS+ 99 3.846% * 0.0050% (0.04 1.0 0.02 1.88) = 0.005% HG2 ARG+ 54 - HN LYS+ 99 3.846% * 0.0046% (0.04 1.0 0.02 0.02) = 0.005% HB2 MET 92 - HN LYS+ 99 3.846% * 0.0043% (0.03 1.0 0.02 0.02) = 0.004% HB ILE 103 - HN LYS+ 99 3.846% * 0.0043% (0.03 1.0 0.02 0.51) = 0.004% HG3 PRO 68 - HN LYS+ 99 3.846% * 0.0040% (0.03 1.0 0.02 0.02) = 0.004% HB3 PRO 58 - HN LYS+ 99 3.846% * 0.0028% (0.02 1.0 0.02 0.02) = 0.003% Peak 1080 (0.79, 8.31, 118.54 ppm): 10 chemical-shift based assignments, quality = 0.814, support = 3.72, residual support = 16.7: HG LEU 31 - HN GLN 30 10.000% * 50.3302% (0.80 4.95 30.64) = 50.330% kept QD1 ILE 56 - HN GLN 30 10.000% * 30.6274% (1.00 2.42 1.46) = 30.627% kept HG3 LYS+ 121 - HN GLN 30 10.000% * 18.6859% (0.57 2.60 4.21) = 18.686% kept QD2 LEU 73 - HN GLN 30 10.000% * 0.2343% (0.92 0.02 0.71) = 0.234% QG1 VAL 41 - HN GLN 30 10.000% * 0.0633% (0.25 0.02 0.02) = 0.063% QD1 ILE 56 - HN LYS+ 99 10.000% * 0.0166% (0.07 0.02 0.02) = 0.017% QD2 LEU 73 - HN LYS+ 99 10.000% * 0.0154% (0.06 0.02 0.02) = 0.015% HG LEU 31 - HN LYS+ 99 10.000% * 0.0134% (0.05 0.02 0.02) = 0.013% HG3 LYS+ 121 - HN LYS+ 99 10.000% * 0.0094% (0.04 0.02 0.02) = 0.009% QG1 VAL 41 - HN LYS+ 99 10.000% * 0.0042% (0.02 0.02 0.02) = 0.004% Peak 1081 (1.49, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.643, support = 1.59, residual support = 2.67: QG2 THR 26 - HN GLN 30 6.250% * 61.3970% (0.73 1.95 2.24) = 61.397% kept HD2 LYS+ 121 - HN GLN 30 6.250% * 30.7161% (0.57 1.25 4.21) = 30.716% kept QB ALA 120 - HN GLN 30 6.250% * 4.8169% (0.49 0.23 0.02) = 4.817% kept HB2 LYS+ 74 - HN GLN 30 6.250% * 0.8203% (0.95 0.02 0.02) = 0.820% HB3 LEU 40 - HN GLN 30 6.250% * 0.6297% (0.73 0.02 0.21) = 0.630% HG2 LYS+ 65 - HN GLN 30 6.250% * 0.5610% (0.65 0.02 0.02) = 0.561% HG LEU 115 - HN GLN 30 6.250% * 0.4221% (0.49 0.02 0.30) = 0.422% HB2 LYS+ 74 - HN LYS+ 99 6.250% * 0.2239% (0.06 0.08 0.02) = 0.224% QD LYS+ 66 - HN GLN 30 6.250% * 0.1931% (0.22 0.02 0.02) = 0.193% QG2 THR 26 - HN LYS+ 99 6.250% * 0.0414% (0.05 0.02 0.02) = 0.041% HB3 LEU 40 - HN LYS+ 99 6.250% * 0.0414% (0.05 0.02 4.53) = 0.041% HG2 LYS+ 65 - HN LYS+ 99 6.250% * 0.0369% (0.04 0.02 0.02) = 0.037% HD2 LYS+ 121 - HN LYS+ 99 6.250% * 0.0323% (0.04 0.02 0.02) = 0.032% QB ALA 120 - HN LYS+ 99 6.250% * 0.0277% (0.03 0.02 0.02) = 0.028% HG LEU 115 - HN LYS+ 99 6.250% * 0.0277% (0.03 0.02 0.02) = 0.028% QD LYS+ 66 - HN LYS+ 99 6.250% * 0.0127% (0.01 0.02 0.02) = 0.013% Peak 1082 (2.06, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.39, support = 5.22, residual support = 128.0: O HB2 GLN 30 - HN GLN 30 4.545% * 84.9509% (0.41 10.0 5.32 133.18) = 84.951% kept HG3 GLN 30 - HN GLN 30 4.545% * 11.1440% (0.18 1.0 6.16 133.18) = 11.144% kept HB2 ARG+ 54 - HN GLN 30 4.545% * 2.9286% (0.73 1.0 0.39 0.02) = 2.929% kept HB2 PRO 93 - HN GLN 30 4.545% * 0.1994% (0.97 1.0 0.02 0.02) = 0.199% HB VAL 108 - HN GLN 30 4.545% * 0.1337% (0.65 1.0 0.02 0.02) = 0.134% HG2 MET 11 - HN GLN 30 4.545% * 0.1170% (0.57 1.0 0.02 0.02) = 0.117% HB2 GLU- 14 - HN GLN 30 4.545% * 0.1087% (0.53 1.0 0.02 0.02) = 0.109% HG2 PRO 58 - HN GLN 30 4.545% * 0.0926% (0.45 1.0 0.02 0.02) = 0.093% HG3 PRO 52 - HN GLN 30 4.545% * 0.0926% (0.45 1.0 0.02 0.02) = 0.093% HB ILE 119 - HN GLN 30 4.545% * 0.0850% (0.41 1.0 0.02 0.88) = 0.085% HB3 GLU- 100 - HN GLN 30 4.545% * 0.0705% (0.34 1.0 0.02 0.02) = 0.070% HB2 PRO 93 - HN LYS+ 99 4.545% * 0.0131% (0.06 1.0 0.02 0.02) = 0.013% HB2 ARG+ 54 - HN LYS+ 99 4.545% * 0.0099% (0.05 1.0 0.02 0.02) = 0.010% HB VAL 108 - HN LYS+ 99 4.545% * 0.0088% (0.04 1.0 0.02 0.02) = 0.009% HG2 MET 11 - HN LYS+ 99 4.545% * 0.0077% (0.04 1.0 0.02 0.02) = 0.008% HB2 GLU- 14 - HN LYS+ 99 4.545% * 0.0071% (0.03 1.0 0.02 0.02) = 0.007% HG2 PRO 58 - HN LYS+ 99 4.545% * 0.0061% (0.03 1.0 0.02 0.02) = 0.006% HG3 PRO 52 - HN LYS+ 99 4.545% * 0.0061% (0.03 1.0 0.02 0.02) = 0.006% HB2 GLN 30 - HN LYS+ 99 4.545% * 0.0056% (0.03 1.0 0.02 0.02) = 0.006% HB ILE 119 - HN LYS+ 99 4.545% * 0.0056% (0.03 1.0 0.02 0.02) = 0.006% HB3 GLU- 100 - HN LYS+ 99 4.545% * 0.0046% (0.02 1.0 0.02 28.49) = 0.005% HG3 GLN 30 - HN LYS+ 99 4.545% * 0.0024% (0.01 1.0 0.02 0.02) = 0.002% Peak 1083 (2.16, 8.31, 118.54 ppm): 12 chemical-shift based assignments, quality = 0.937, support = 4.51, residual support = 22.2: HB3 GLU- 29 - HN GLN 30 8.333% * 47.8841% (0.90 5.24 24.18) = 47.884% kept HG3 GLU- 29 - HN GLN 30 8.333% * 44.1223% (0.98 4.42 24.18) = 44.122% kept HB2 GLN 90 - HN GLN 30 8.333% * 7.5773% (0.99 0.75 0.02) = 7.577% kept HB2 LYS+ 38 - HN GLN 30 8.333% * 0.1237% (0.61 0.02 0.02) = 0.124% QB GLU- 36 - HN GLN 30 8.333% * 0.1237% (0.61 0.02 0.02) = 0.124% HB3 GLU- 79 - HN GLN 30 8.333% * 0.1073% (0.53 0.02 0.02) = 0.107% HB2 GLN 90 - HN LYS+ 99 8.333% * 0.0133% (0.07 0.02 0.02) = 0.013% HG3 GLU- 29 - HN LYS+ 99 8.333% * 0.0131% (0.06 0.02 0.02) = 0.013% HB3 GLU- 29 - HN LYS+ 99 8.333% * 0.0120% (0.06 0.02 0.02) = 0.012% QB GLU- 36 - HN LYS+ 99 8.333% * 0.0081% (0.04 0.02 0.02) = 0.008% HB2 LYS+ 38 - HN LYS+ 99 8.333% * 0.0081% (0.04 0.02 0.62) = 0.008% HB3 GLU- 79 - HN LYS+ 99 8.333% * 0.0070% (0.03 0.02 0.02) = 0.007% Peak 1084 (2.24, 8.29, 121.00 ppm): 8 chemical-shift based assignments, quality = 0.76, support = 4.91, residual support = 74.7: O HB2 GLU- 29 - HN GLU- 29 12.500% * 99.4303% (0.76 10.0 4.94 75.13) = 99.430% kept HB2 ASP- 105 - HN GLU- 29 12.500% * 0.1290% (0.99 1.0 0.02 0.02) = 0.129% HG3 MET 92 - HN GLU- 29 12.500% * 0.1129% (0.87 1.0 0.02 0.02) = 0.113% HB3 ASP- 76 - HN GLU- 29 12.500% * 0.1129% (0.87 1.0 0.02 0.02) = 0.113% HG2 GLU- 100 - HN GLU- 29 12.500% * 0.1042% (0.80 1.0 0.02 0.02) = 0.104% HG12 ILE 119 - HN GLU- 29 12.500% * 0.0488% (0.38 1.0 0.02 0.02) = 0.049% HB2 MET 96 - HN GLU- 29 12.500% * 0.0444% (0.34 1.0 0.02 0.02) = 0.044% QG GLN 90 - HN GLU- 29 12.500% * 0.0176% (0.14 1.0 0.02 0.02) = 0.018% Peak 1085 (2.17, 8.29, 121.00 ppm): 7 chemical-shift based assignments, quality = 0.739, support = 4.99, residual support = 72.6: O HB3 GLU- 29 - HN GLU- 29 14.286% * 66.8471% (0.65 10.0 4.76 75.13) = 66.847% kept HG3 GLU- 29 - HN GLU- 29 14.286% * 29.8360% (0.97 1.0 5.98 75.13) = 29.836% kept HB2 LYS+ 38 - HN GLU- 29 14.286% * 1.6418% (0.87 1.0 0.37 0.02) = 1.642% kept HB3 GLU- 79 - HN GLU- 29 14.286% * 1.5394% (0.28 1.0 1.07 0.02) = 1.539% kept HB2 GLN 90 - HN GLU- 29 14.286% * 0.0863% (0.84 1.0 0.02 0.02) = 0.086% QB GLU- 36 - HN GLU- 29 14.286% * 0.0352% (0.34 1.0 0.02 0.10) = 0.035% HB2 GLU- 25 - HN GLU- 29 14.286% * 0.0140% (0.14 1.0 0.02 0.02) = 0.014% Peak 1086 (2.03, 7.18, 111.61 ppm): 12 chemical-shift based assignments, quality = 0.953, support = 3.19, residual support = 125.1: O HG3 GLN 30 - HE21 GLN 30 8.333% * 81.4522% (0.99 10.0 3.22 133.18) = 81.452% kept HB2 GLN 30 - HE21 GLN 30 8.333% * 12.4708% (0.80 1.0 3.79 133.18) = 12.471% kept HB ILE 119 - HE21 GLN 30 8.333% * 5.6777% (0.80 1.0 1.73 0.88) = 5.678% kept HB3 GLU- 100 - HE21 GLN 30 8.333% * 0.0713% (0.87 1.0 0.02 0.02) = 0.071% HB3 PRO 68 - HE21 GLN 30 8.333% * 0.0713% (0.87 1.0 0.02 0.02) = 0.071% HB2 LYS+ 111 - HE21 GLN 30 8.333% * 0.0465% (0.57 1.0 0.02 0.02) = 0.047% HB VAL 108 - HE21 GLN 30 8.333% * 0.0465% (0.57 1.0 0.02 0.02) = 0.047% HB2 ARG+ 54 - HE21 GLN 30 8.333% * 0.0400% (0.49 1.0 0.02 0.02) = 0.040% HB2 GLN 17 - HE21 GLN 30 8.333% * 0.0400% (0.49 1.0 0.02 0.02) = 0.040% QB GLU- 15 - HE21 GLN 30 8.333% * 0.0400% (0.49 1.0 0.02 0.02) = 0.040% HB3 GLU- 25 - HE21 GLN 30 8.333% * 0.0254% (0.31 1.0 0.02 0.02) = 0.025% HB2 PRO 93 - HE21 GLN 30 8.333% * 0.0183% (0.22 1.0 0.02 0.02) = 0.018% Peak 1087 (0.72, 7.18, 111.61 ppm): 5 chemical-shift based assignments, quality = 0.535, support = 1.54, residual support = 4.22: QD1 ILE 19 - HE21 GLN 30 20.000% * 33.3761% (0.41 2.09 7.82) = 33.376% kept QD2 LEU 104 - HE21 GLN 30 20.000% * 31.6713% (0.57 1.44 1.44) = 31.671% kept QD1 LEU 98 - HE21 GLN 30 20.000% * 21.8720% (0.90 0.63 0.67) = 21.872% kept QG2 ILE 19 - HE21 GLN 30 20.000% * 12.9608% (0.18 1.91 7.82) = 12.961% kept QG2 THR 46 - HE21 GLN 30 20.000% * 0.1198% (0.15 0.02 0.02) = 0.120% Peak 1088 (0.72, 6.64, 111.61 ppm): 5 chemical-shift based assignments, quality = 0.559, support = 1.25, residual support = 4.05: QD1 LEU 98 - HE22 GLN 30 20.000% * 29.9680% (0.90 0.75 0.67) = 29.968% kept QD1 ILE 19 - HE22 GLN 30 20.000% * 29.2584% (0.41 1.60 7.82) = 29.258% kept QD2 LEU 104 - HE22 GLN 30 20.000% * 25.2355% (0.57 1.00 1.44) = 25.236% kept QG2 ILE 19 - HE22 GLN 30 20.000% * 15.4006% (0.18 1.97 7.82) = 15.401% kept QG2 THR 46 - HE22 GLN 30 20.000% * 0.1375% (0.15 0.02 0.02) = 0.137% Peak 1089 (3.61, 8.06, 119.69 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 5.71, residual support = 34.4: O HA LEU 31 - HN GLN 32 50.000% * 99.9819% (0.97 10.0 5.71 34.37) = 99.982% kept HA THR 77 - HN GLN 32 50.000% * 0.0181% (0.18 1.0 0.02 0.02) = 0.018% Peak 1090 (2.40, 8.06, 119.69 ppm): 7 chemical-shift based assignments, quality = 0.925, support = 3.35, residual support = 28.3: QG GLN 32 - HN GLN 32 14.286% * 78.4541% (0.99 4.00 35.89) = 78.454% kept QG GLU- 79 - HN GLN 32 14.286% * 17.0589% (0.80 1.08 1.11) = 17.059% kept QE LYS+ 112 - HN GLN 32 14.286% * 3.9562% (0.28 0.72 0.02) = 3.956% kept HB VAL 107 - HN GLN 32 14.286% * 0.2717% (0.69 0.02 0.02) = 0.272% HB3 PHE 45 - HN GLN 32 14.286% * 0.1100% (0.28 0.02 0.02) = 0.110% HB2 GLU- 100 - HN GLN 32 14.286% * 0.0881% (0.22 0.02 0.02) = 0.088% HB2 GLN 116 - HN GLN 32 14.286% * 0.0610% (0.15 0.02 0.02) = 0.061% Peak 1091 (2.12, 8.06, 119.69 ppm): 5 chemical-shift based assignments, quality = 0.884, support = 3.99, residual support = 35.4: O QB GLN 32 - HN GLN 32 20.000% * 98.6108% (0.90 10.0 4.04 35.89) = 98.611% kept HB3 GLU- 79 - HN GLN 32 20.000% * 0.7029% (0.15 1.0 0.83 1.11) = 0.703% HB VAL 24 - HN GLN 32 20.000% * 0.5030% (0.95 1.0 0.10 0.02) = 0.503% HG3 GLU- 100 - HN GLN 32 20.000% * 0.1078% (0.98 1.0 0.02 0.02) = 0.108% HB2 PRO 68 - HN GLN 32 20.000% * 0.0755% (0.69 1.0 0.02 0.02) = 0.076% Peak 1092 (1.89, 8.06, 119.69 ppm): 10 chemical-shift based assignments, quality = 0.792, support = 2.02, residual support = 4.58: HB3 GLN 30 - HN GLN 32 10.000% * 57.0736% (0.99 2.03 0.70) = 57.074% kept QB LYS+ 33 - HN GLN 32 10.000% * 20.1315% (0.20 3.58 20.15) = 20.132% kept HB3 PRO 58 - HN GLN 32 10.000% * 19.1172% (0.90 0.75 0.67) = 19.117% kept HB ILE 56 - HN GLN 32 10.000% * 1.9668% (0.76 0.09 0.02) = 1.967% kept HB2 MET 92 - HN GLN 32 10.000% * 0.5634% (0.99 0.02 0.02) = 0.563% HB3 LYS+ 38 - HN GLN 32 10.000% * 0.5098% (0.90 0.02 0.02) = 0.510% QB LYS+ 106 - HN GLN 32 10.000% * 0.1939% (0.34 0.02 0.02) = 0.194% QB LYS+ 81 - HN GLN 32 10.000% * 0.1754% (0.31 0.02 0.02) = 0.175% HB3 GLN 90 - HN GLN 32 10.000% * 0.1417% (0.25 0.02 0.02) = 0.142% HG3 MET 11 - HN GLN 32 10.000% * 0.1266% (0.22 0.02 0.02) = 0.127% Peak 1093 (1.34, 8.06, 119.69 ppm): 12 chemical-shift based assignments, quality = 0.956, support = 5.29, residual support = 31.3: HB2 LEU 31 - HN GLN 32 8.333% * 91.0914% (0.98 5.78 34.37) = 91.091% kept HB3 LEU 80 - HN GLN 32 8.333% * 5.7660% (1.00 0.36 0.02) = 5.766% kept QB ALA 84 - HN GLN 32 8.333% * 1.1110% (0.53 0.13 0.02) = 1.111% kept HB2 LEU 63 - HN GLN 32 8.333% * 0.3104% (0.97 0.02 0.02) = 0.310% HG2 LYS+ 111 - HN GLN 32 8.333% * 0.3043% (0.95 0.02 0.02) = 0.304% HB3 ASP- 44 - HN GLN 32 8.333% * 0.2885% (0.90 0.02 0.02) = 0.288% QB ALA 124 - HN GLN 32 8.333% * 0.2458% (0.76 0.02 0.02) = 0.246% HG2 LYS+ 99 - HN GLN 32 8.333% * 0.2336% (0.73 0.02 0.02) = 0.234% HG LEU 98 - HN GLN 32 8.333% * 0.2081% (0.65 0.02 0.02) = 0.208% HG2 LYS+ 38 - HN GLN 32 8.333% * 0.1951% (0.61 0.02 0.02) = 0.195% HB3 PRO 93 - HN GLN 32 8.333% * 0.1566% (0.49 0.02 0.02) = 0.157% QB ALA 88 - HN GLN 32 8.333% * 0.0894% (0.28 0.02 0.02) = 0.089% Peak 1094 (1.12, 8.06, 119.69 ppm): 7 chemical-shift based assignments, quality = 0.962, support = 5.56, residual support = 33.7: HB3 LEU 31 - HN GLN 32 14.286% * 98.1062% (0.98 5.67 34.37) = 98.106% kept QG1 VAL 24 - HN GLN 32 14.286% * 0.9668% (0.57 0.10 0.02) = 0.967% HG13 ILE 119 - HN GLN 32 14.286% * 0.3408% (0.97 0.02 0.02) = 0.341% HD3 LYS+ 112 - HN GLN 32 14.286% * 0.2426% (0.69 0.02 0.02) = 0.243% QB ALA 20 - HN GLN 32 14.286% * 0.1858% (0.53 0.02 0.02) = 0.186% QG1 VAL 107 - HN GLN 32 14.286% * 0.0880% (0.25 0.02 0.02) = 0.088% HG2 LYS+ 121 - HN GLN 32 14.286% * 0.0699% (0.20 0.02 0.02) = 0.070% Peak 1096 (2.40, 7.95, 120.58 ppm): 5 chemical-shift based assignments, quality = 0.795, support = 3.58, residual support = 17.2: QG GLN 32 - HN LYS+ 33 20.000% * 85.3909% (0.84 4.06 20.15) = 85.391% kept QG GLU- 79 - HN LYS+ 33 20.000% * 12.2160% (0.53 0.92 0.11) = 12.216% kept HB VAL 107 - HN LYS+ 33 20.000% * 1.8634% (0.92 0.08 0.02) = 1.863% kept QE LYS+ 112 - HN LYS+ 33 20.000% * 0.2648% (0.53 0.02 0.02) = 0.265% HB3 PHE 45 - HN LYS+ 33 20.000% * 0.2648% (0.53 0.02 0.02) = 0.265% Peak 1097 (2.11, 7.95, 120.58 ppm): 7 chemical-shift based assignments, quality = 0.984, support = 4.06, residual support = 19.8: QB GLN 32 - HN LYS+ 33 14.286% * 98.4413% (1.00 4.12 20.15) = 98.441% kept HB VAL 24 - HN LYS+ 33 14.286% * 0.4732% (0.99 0.02 0.02) = 0.473% HB2 PRO 68 - HN LYS+ 33 14.286% * 0.4407% (0.92 0.02 0.02) = 0.441% HG3 GLU- 100 - HN LYS+ 33 14.286% * 0.3823% (0.80 0.02 0.02) = 0.382% HG2 PRO 58 - HN LYS+ 33 14.286% * 0.0945% (0.20 0.02 0.02) = 0.094% HG3 PRO 52 - HN LYS+ 33 14.286% * 0.0945% (0.20 0.02 0.02) = 0.094% HB2 GLU- 14 - HN LYS+ 33 14.286% * 0.0737% (0.15 0.02 0.02) = 0.074% Peak 1098 (1.87, 7.95, 120.58 ppm): 15 chemical-shift based assignments, quality = 0.96, support = 5.09, residual support = 109.1: O QB LYS+ 33 - HN LYS+ 33 6.667% * 94.8525% (0.97 10.0 5.34 114.82) = 94.853% kept QB LYS+ 81 - HN LYS+ 33 6.667% * 3.2036% (1.00 1.0 0.65 4.87) = 3.204% kept QB LYS+ 106 - HN LYS+ 33 6.667% * 1.2802% (1.00 1.0 0.26 0.02) = 1.280% kept HB3 GLN 90 - HN LYS+ 33 6.667% * 0.0974% (0.99 1.0 0.02 0.02) = 0.097% HB3 ASP- 105 - HN LYS+ 33 6.667% * 0.0881% (0.90 1.0 0.02 0.02) = 0.088% HG2 ARG+ 54 - HN LYS+ 33 6.667% * 0.0853% (0.87 1.0 0.02 0.25) = 0.085% HB ILE 103 - HN LYS+ 33 6.667% * 0.0821% (0.84 1.0 0.02 0.02) = 0.082% HG3 PRO 68 - HN LYS+ 33 6.667% * 0.0787% (0.80 1.0 0.02 0.02) = 0.079% HB ILE 56 - HN LYS+ 33 6.667% * 0.0714% (0.73 1.0 0.02 0.02) = 0.071% HB3 LYS+ 38 - HN LYS+ 33 6.667% * 0.0556% (0.57 1.0 0.02 0.02) = 0.056% HB3 GLN 30 - HN LYS+ 33 6.667% * 0.0369% (0.38 1.0 0.02 0.02) = 0.037% HB2 MET 92 - HN LYS+ 33 6.667% * 0.0245% (0.25 1.0 0.02 0.02) = 0.025% HG LEU 123 - HN LYS+ 33 6.667% * 0.0152% (0.15 1.0 0.02 0.02) = 0.015% HB3 PRO 52 - HN LYS+ 33 6.667% * 0.0152% (0.15 1.0 0.02 0.02) = 0.015% HB3 PRO 58 - HN LYS+ 33 6.667% * 0.0133% (0.14 1.0 0.02 0.02) = 0.013% Peak 1099 (1.56, 7.95, 120.58 ppm): 3 chemical-shift based assignments, quality = 0.649, support = 3.67, residual support = 100.9: HG2 LYS+ 33 - HN LYS+ 33 33.333% * 87.7111% (0.61 4.15 114.82) = 87.711% kept HG2 LYS+ 106 - HN LYS+ 33 33.333% * 8.5207% (0.97 0.25 0.02) = 8.521% kept QG LYS+ 81 - HN LYS+ 33 33.333% * 3.7682% (0.92 0.12 4.87) = 3.768% kept Peak 1100 (1.36, 7.95, 120.58 ppm): 16 chemical-shift based assignments, quality = 0.444, support = 3.45, residual support = 61.6: HG3 LYS+ 33 - HN LYS+ 33 6.250% * 53.4186% (0.38 5.17 114.82) = 53.419% kept HB2 LEU 31 - HN LYS+ 33 6.250% * 18.9646% (0.25 2.76 1.01) = 18.965% kept QB ALA 84 - HN LYS+ 33 6.250% * 18.9184% (0.95 0.73 0.16) = 18.918% kept HB3 LEU 80 - HN LYS+ 33 6.250% * 4.6874% (0.38 0.45 1.35) = 4.687% kept HB3 PRO 93 - HN LYS+ 33 6.250% * 0.5311% (0.97 0.02 0.02) = 0.531% HG LEU 98 - HN LYS+ 33 6.250% * 0.4774% (0.87 0.02 0.02) = 0.477% HG3 LYS+ 106 - HN LYS+ 33 6.250% * 0.4206% (0.76 0.02 0.02) = 0.421% QB ALA 124 - HN LYS+ 33 6.250% * 0.4206% (0.76 0.02 0.02) = 0.421% HB2 LYS+ 112 - HN LYS+ 33 6.250% * 0.3560% (0.65 0.02 0.02) = 0.356% HB3 ASP- 44 - HN LYS+ 33 6.250% * 0.3338% (0.61 0.02 0.02) = 0.334% HG3 LYS+ 102 - HN LYS+ 33 6.250% * 0.3116% (0.57 0.02 0.02) = 0.312% HB3 LEU 73 - HN LYS+ 33 6.250% * 0.2896% (0.53 0.02 0.02) = 0.290% HB2 LEU 63 - HN LYS+ 33 6.250% * 0.2679% (0.49 0.02 0.02) = 0.268% HB VAL 42 - HN LYS+ 33 6.250% * 0.2467% (0.45 0.02 0.02) = 0.247% HG3 LYS+ 65 - HN LYS+ 33 6.250% * 0.2467% (0.45 0.02 0.95) = 0.247% HG2 LYS+ 111 - HN LYS+ 33 6.250% * 0.1089% (0.20 0.02 0.02) = 0.109% Peak 1101 (0.08, 7.95, 120.58 ppm): 3 chemical-shift based assignments, quality = 0.733, support = 0.857, residual support = 0.759: QD2 LEU 31 - HN LYS+ 33 33.333% * 74.8078% (0.65 1.08 1.01) = 74.808% kept QG2 VAL 83 - HN LYS+ 33 33.333% * 23.1619% (0.99 0.22 0.02) = 23.162% kept QD1 ILE 89 - HN LYS+ 33 33.333% * 2.0303% (0.95 0.02 0.02) = 2.030% kept Peak 1114 (4.00, 8.36, 120.50 ppm): 11 chemical-shift based assignments, quality = 0.924, support = 1.66, residual support = 1.49: HA LYS+ 33 - HN ASN 35 9.091% * 33.5965% (0.98 2.30 1.30) = 33.597% kept HA GLU- 29 - HN ASN 35 9.091% * 29.6847% (1.00 2.00 2.91) = 29.685% kept HA VAL 18 - HN ASN 35 9.091% * 16.3165% (0.99 1.10 1.07) = 16.317% kept HB2 SER 82 - HN ASN 35 9.091% * 9.3275% (0.97 0.65 0.10) = 9.328% kept HA SER 48 - HN ASN 35 9.091% * 4.1595% (0.65 0.43 0.02) = 4.159% kept HA ALA 88 - HN ASN 35 9.091% * 4.1344% (0.41 0.67 0.10) = 4.134% kept HB2 SER 37 - HN ASN 35 9.091% * 1.5390% (0.15 0.67 0.02) = 1.539% kept HA GLN 32 - HN ASN 35 9.091% * 0.7198% (0.38 0.13 0.02) = 0.720% HA GLN 116 - HN ASN 35 9.091% * 0.2278% (0.76 0.02 0.02) = 0.228% HA VAL 70 - HN ASN 35 9.091% * 0.2278% (0.76 0.02 0.02) = 0.228% HD2 PRO 52 - HN ASN 35 9.091% * 0.0664% (0.22 0.02 0.02) = 0.066% Peak 1115 (4.10, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.947, support = 3.47, residual support = 31.1: HA GLU- 36 - HN ASN 35 16.667% * 91.6009% (0.97 3.76 33.91) = 91.601% kept HA LYS+ 81 - HN ASN 35 16.667% * 6.0351% (1.00 0.24 0.02) = 6.035% kept HA ASN 28 - HN ASN 35 16.667% * 1.5252% (0.20 0.31 0.14) = 1.525% kept HA ALA 124 - HN ASN 35 16.667% * 0.4039% (0.80 0.02 0.02) = 0.404% HA ARG+ 54 - HN ASN 35 16.667% * 0.3465% (0.69 0.02 0.02) = 0.347% HA LEU 115 - HN ASN 35 16.667% * 0.0883% (0.18 0.02 0.02) = 0.088% Peak 1116 (2.92, 8.36, 120.50 ppm): 8 chemical-shift based assignments, quality = 0.527, support = 3.82, residual support = 30.7: O HB2 ASN 35 - HN ASN 35 12.500% * 63.4472% (0.31 10.0 5.25 48.03) = 63.447% kept QE LYS+ 33 - HN ASN 35 12.500% * 18.3764% (1.00 1.0 1.79 1.30) = 18.376% kept HB2 ASN 28 - HN ASN 35 12.500% * 9.2424% (0.97 1.0 0.93 0.14) = 9.242% kept HB2 ASP- 78 - HN ASN 35 12.500% * 6.9027% (0.69 1.0 0.98 0.02) = 6.903% kept HB2 ASP- 86 - HN ASN 35 12.500% * 1.7656% (0.65 1.0 0.27 0.02) = 1.766% kept QE LYS+ 65 - HN ASN 35 12.500% * 0.1783% (0.87 1.0 0.02 0.02) = 0.178% HB2 ASP- 76 - HN ASN 35 12.500% * 0.0513% (0.25 1.0 0.02 0.02) = 0.051% HB2 ASN 69 - HN ASN 35 12.500% * 0.0360% (0.18 1.0 0.02 0.02) = 0.036% Peak 1117 (1.28, 8.36, 120.50 ppm): 7 chemical-shift based assignments, quality = 0.884, support = 2.97, residual support = 11.7: QB ALA 34 - HN ASN 35 14.286% * 92.4942% (0.92 3.20 12.70) = 92.494% kept HG3 LYS+ 38 - HN ASN 35 14.286% * 4.4337% (0.57 0.25 0.02) = 4.434% kept QG2 THR 39 - HN ASN 35 14.286% * 1.6606% (0.31 0.17 0.30) = 1.661% kept QG2 THR 23 - HN ASN 35 14.286% * 0.6146% (0.98 0.02 0.02) = 0.615% QG2 ILE 56 - HN ASN 35 14.286% * 0.4792% (0.76 0.02 0.02) = 0.479% QB ALA 91 - HN ASN 35 14.286% * 0.1935% (0.31 0.02 0.02) = 0.194% QG2 THR 77 - HN ASN 35 14.286% * 0.1241% (0.20 0.02 0.02) = 0.124% Peak 1118 (2.93, 7.61, 111.81 ppm): 6 chemical-shift based assignments, quality = 0.958, support = 3.47, residual support = 81.5: O HB2 ASN 28 - HD21 ASN 28 16.667% * 99.2377% (0.97 10.0 3.49 82.15) = 99.238% kept HB2 ASP- 86 - HD21 ASN 28 16.667% * 0.4663% (0.92 1.0 0.10 0.02) = 0.466% QE LYS+ 65 - HD21 ASN 28 16.667% * 0.1028% (1.00 1.0 0.02 0.02) = 0.103% QE LYS+ 33 - HD21 ASN 28 16.667% * 0.0922% (0.90 1.0 0.02 0.02) = 0.092% HB2 ASN 35 - HD21 ASN 28 16.667% * 0.0624% (0.61 1.0 0.02 0.14) = 0.062% HB2 ASP- 78 - HD21 ASN 28 16.667% * 0.0386% (0.38 1.0 0.02 0.02) = 0.039% Peak 1119 (2.73, 7.61, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.898, support = 3.31, residual support = 80.4: O HB3 ASN 28 - HD21 ASN 28 25.000% * 97.5986% (0.90 10.0 3.39 82.15) = 97.599% kept HG2 GLN 30 - HD21 ASN 28 25.000% * 2.2815% (1.00 1.0 0.42 8.81) = 2.282% kept QE LYS+ 121 - HD21 ASN 28 25.000% * 0.0790% (0.73 1.0 0.02 0.02) = 0.079% HB3 HIS 122 - HD21 ASN 28 25.000% * 0.0408% (0.38 1.0 0.02 0.58) = 0.041% Peak 1120 (1.06, 7.61, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.84, support = 1.44, residual support = 4.38: HG LEU 63 - HD21 ASN 28 20.000% * 53.1188% (0.90 1.53 2.83) = 53.119% kept QG2 VAL 24 - HD21 ASN 28 20.000% * 42.7792% (0.76 1.45 6.73) = 42.779% kept HG3 LYS+ 112 - HD21 ASN 28 20.000% * 3.7899% (0.97 0.10 0.02) = 3.790% kept QG2 VAL 108 - HD21 ASN 28 20.000% * 0.1928% (0.25 0.02 0.02) = 0.193% HB2 LEU 104 - HD21 ASN 28 20.000% * 0.1193% (0.15 0.02 0.46) = 0.119% Peak 1121 (4.49, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 4.93, residual support = 39.2: O HA TRP 27 - HN ASN 28 25.000% * 97.9122% (1.00 10.0 5.03 39.99) = 97.912% kept HA VAL 107 - HN ASN 28 25.000% * 1.9459% (0.80 1.0 0.50 0.50) = 1.946% kept HA ALA 91 - HN ASN 28 25.000% * 0.0904% (0.92 1.0 0.02 0.02) = 0.090% HA PRO 52 - HN ASN 28 25.000% * 0.0515% (0.53 1.0 0.02 0.02) = 0.052% Peak 1122 (3.76, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.809, support = 4.91, residual support = 5.42: HA VAL 24 - HN ASN 28 25.000% * 77.9204% (0.92 5.36 6.73) = 77.920% kept HA LYS+ 38 - HN ASN 28 25.000% * 21.7589% (0.41 3.36 0.80) = 21.759% kept HD2 PRO 68 - HN ASN 28 25.000% * 0.1911% (0.61 0.02 0.02) = 0.191% HA ALA 61 - HN ASN 28 25.000% * 0.1295% (0.41 0.02 0.02) = 0.130% Peak 1124 (3.57, 8.80, 115.33 ppm): 3 chemical-shift based assignments, quality = 0.795, support = 5.33, residual support = 39.7: HB2 TRP 27 - HN ASN 28 33.333% * 99.2454% (0.80 5.37 39.99) = 99.245% kept HA THR 77 - HN ASN 28 33.333% * 0.3852% (0.84 0.02 0.02) = 0.385% HD2 PRO 93 - HN ASN 28 33.333% * 0.3693% (0.80 0.02 0.02) = 0.369% Peak 1125 (2.93, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.958, support = 5.6, residual support = 78.5: O HB2 ASN 28 - HN ASN 28 16.667% * 95.5981% (0.97 10.0 5.82 82.15) = 95.598% kept HB2 ASP- 86 - HN ASN 28 16.667% * 3.7825% (0.92 1.0 0.83 0.02) = 3.782% kept QE LYS+ 33 - HN ASN 28 16.667% * 0.4232% (0.90 1.0 0.10 0.02) = 0.423% QE LYS+ 65 - HN ASN 28 16.667% * 0.0991% (1.00 1.0 0.02 0.02) = 0.099% HB2 ASN 35 - HN ASN 28 16.667% * 0.0601% (0.61 1.0 0.02 0.14) = 0.060% HB2 ASP- 78 - HN ASN 28 16.667% * 0.0372% (0.38 1.0 0.02 0.02) = 0.037% Peak 1126 (2.73, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.907, support = 5.41, residual support = 74.1: O HB3 ASN 28 - HN ASN 28 25.000% * 89.0983% (0.90 10.0 5.81 82.15) = 89.098% kept HG2 GLN 30 - HN ASN 28 25.000% * 10.7923% (1.00 1.0 2.18 8.81) = 10.792% kept QE LYS+ 121 - HN ASN 28 25.000% * 0.0721% (0.73 1.0 0.02 0.02) = 0.072% HB3 HIS 122 - HN ASN 28 25.000% * 0.0373% (0.38 1.0 0.02 0.58) = 0.037% Peak 1127 (2.19, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.588, support = 1.46, residual support = 7.69: HB2 GLU- 25 - HN ASN 28 16.667% * 33.0818% (0.90 0.75 2.45) = 33.082% kept HG3 GLU- 29 - HN ASN 28 16.667% * 31.8321% (0.20 3.26 21.03) = 31.832% kept HB VAL 70 - HN ASN 28 16.667% * 18.6216% (0.73 0.52 0.34) = 18.622% kept HB2 LYS+ 38 - HN ASN 28 16.667% * 15.3707% (0.61 0.51 0.80) = 15.371% kept QG GLN 17 - HN ASN 28 16.667% * 0.7895% (0.80 0.02 0.02) = 0.790% HB2 MET 96 - HN ASN 28 16.667% * 0.3043% (0.31 0.02 0.02) = 0.304% Peak 1128 (1.09, 8.80, 115.33 ppm): 5 chemical-shift based assignments, quality = 0.616, support = 1.86, residual support = 4.7: QG2 VAL 24 - HN ASN 28 20.000% * 37.1183% (0.45 2.88 6.73) = 37.118% kept QG1 VAL 107 - HN ASN 28 20.000% * 28.1613% (0.92 1.06 0.50) = 28.161% kept QG1 VAL 24 - HN ASN 28 20.000% * 27.8222% (0.61 1.59 6.73) = 27.822% kept HG LEU 63 - HN ASN 28 20.000% * 6.6179% (0.31 0.74 2.83) = 6.618% kept HD3 LYS+ 112 - HN ASN 28 20.000% * 0.2803% (0.49 0.02 0.02) = 0.280% Peak 1129 (0.61, 8.80, 115.33 ppm): 7 chemical-shift based assignments, quality = 0.478, support = 1.86, residual support = 0.689: QD1 LEU 104 - HN ASN 28 14.286% * 30.1494% (0.69 1.75 0.46) = 30.149% kept QD2 LEU 115 - HN ASN 28 14.286% * 24.9526% (0.41 2.42 0.91) = 24.953% kept QD2 LEU 80 - HN ASN 28 14.286% * 21.8766% (0.45 1.94 0.38) = 21.877% kept QG2 ILE 89 - HN ASN 28 14.286% * 8.5701% (0.57 0.60 0.02) = 8.570% kept QD1 LEU 63 - HN ASN 28 14.286% * 7.9098% (0.15 2.04 2.83) = 7.910% kept QD1 LEU 73 - HN ASN 28 14.286% * 6.0405% (0.15 1.56 0.23) = 6.041% kept QG1 VAL 83 - HN ASN 28 14.286% * 0.5010% (1.00 0.02 0.02) = 0.501% Peak 1130 (3.77, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.871, support = 2.82, residual support = 11.7: HA VAL 24 - HN TRP 27 12.500% * 57.5428% (0.99 2.88 16.83) = 57.543% kept HA LYS+ 38 - HN TRP 27 12.500% * 41.3457% (0.73 2.82 4.89) = 41.346% kept HD2 PRO 68 - HN TRP 27 12.500% * 0.6135% (0.31 0.10 0.02) = 0.613% HA LYS+ 38 - HN ALA 91 12.500% * 0.3538% (0.09 0.20 0.02) = 0.354% HA ALA 61 - HN TRP 27 12.500% * 0.0707% (0.18 0.02 0.02) = 0.071% HA VAL 24 - HN ALA 91 12.500% * 0.0494% (0.12 0.02 0.02) = 0.049% HD2 PRO 68 - HN ALA 91 12.500% * 0.0154% (0.04 0.02 0.02) = 0.015% HA ALA 61 - HN ALA 91 12.500% * 0.0087% (0.02 0.02 0.02) = 0.009% Peak 1131 (3.56, 7.73, 123.24 ppm): 6 chemical-shift based assignments, quality = 0.989, support = 5.24, residual support = 93.9: O HB2 TRP 27 - HN TRP 27 16.667% * 99.8160% (0.99 10.0 5.25 94.03) = 99.816% kept HD2 PRO 93 - HN TRP 27 16.667% * 0.0998% (0.99 1.0 0.02 0.02) = 0.100% HA THR 77 - HN TRP 27 16.667% * 0.0530% (0.53 1.0 0.02 0.02) = 0.053% HD2 PRO 93 - HN ALA 91 16.667% * 0.0123% (0.12 1.0 0.02 0.02) = 0.012% HB2 TRP 27 - HN ALA 91 16.667% * 0.0123% (0.12 1.0 0.02 0.02) = 0.012% HA THR 77 - HN ALA 91 16.667% * 0.0065% (0.07 1.0 0.02 0.02) = 0.007% Peak 1132 (2.99, 7.73, 123.24 ppm): 14 chemical-shift based assignments, quality = 0.988, support = 5.27, residual support = 93.7: O HB3 TRP 27 - HN TRP 27 7.143% * 99.6559% (0.99 10.0 5.29 94.03) = 99.656% kept HB2 PHE 97 - HN TRP 27 7.143% * 0.0986% (0.98 1.0 0.02 0.02) = 0.099% QE LYS+ 106 - HN TRP 27 7.143% * 0.0610% (0.61 1.0 0.02 0.02) = 0.061% QE LYS+ 99 - HN TRP 27 7.143% * 0.0529% (0.53 1.0 0.02 0.02) = 0.053% HB3 PHE 60 - HN TRP 27 7.143% * 0.0413% (0.41 1.0 0.02 0.02) = 0.041% QE LYS+ 38 - HN TRP 27 7.143% * 0.0280% (0.28 1.0 0.02 4.89) = 0.028% QE LYS+ 102 - HN TRP 27 7.143% * 0.0136% (0.14 1.0 0.02 0.02) = 0.014% HB3 TRP 27 - HN ALA 91 7.143% * 0.0123% (0.12 1.0 0.02 0.02) = 0.012% HB2 PHE 97 - HN ALA 91 7.143% * 0.0122% (0.12 1.0 0.02 0.02) = 0.012% QE LYS+ 106 - HN ALA 91 7.143% * 0.0075% (0.07 1.0 0.02 0.02) = 0.008% QE LYS+ 99 - HN ALA 91 7.143% * 0.0065% (0.07 1.0 0.02 0.02) = 0.007% HB3 PHE 60 - HN ALA 91 7.143% * 0.0051% (0.05 1.0 0.02 0.02) = 0.005% QE LYS+ 38 - HN ALA 91 7.143% * 0.0035% (0.03 1.0 0.02 0.02) = 0.003% QE LYS+ 102 - HN ALA 91 7.143% * 0.0017% (0.02 1.0 0.02 0.02) = 0.002% Peak 1133 (2.60, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.524, support = 0.426, residual support = 0.219: HB3 CYS 21 - HN TRP 27 25.000% * 94.0957% (0.53 0.45 0.23) = 94.096% kept HG2 MET 96 - HN TRP 27 25.000% * 4.7973% (0.61 0.02 0.02) = 4.797% kept HG2 MET 96 - HN ALA 91 25.000% * 0.5928% (0.07 0.02 0.02) = 0.593% HB3 CYS 21 - HN ALA 91 25.000% * 0.5142% (0.07 0.02 0.02) = 0.514% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 1135 (1.50, 7.73, 123.24 ppm): 20 chemical-shift based assignments, quality = 0.907, support = 3.8, residual support = 15.6: QG2 THR 26 - HN TRP 27 5.000% * 78.7782% (0.98 4.57 19.72) = 78.778% kept HB2 LYS+ 74 - HN TRP 27 5.000% * 15.7459% (0.80 1.12 0.14) = 15.746% kept HD3 LYS+ 74 - HN TRP 27 5.000% * 2.3653% (0.18 0.77 0.14) = 2.365% kept HG LEU 104 - HN TRP 27 5.000% * 1.6560% (0.28 0.34 3.29) = 1.656% kept HD2 LYS+ 121 - HN TRP 27 5.000% * 0.3511% (1.00 0.02 0.02) = 0.351% HG2 LYS+ 65 - HN TRP 27 5.000% * 0.3511% (1.00 0.02 0.02) = 0.351% QD LYS+ 66 - HN TRP 27 5.000% * 0.2689% (0.76 0.02 0.02) = 0.269% HB3 LYS+ 121 - HN TRP 27 5.000% * 0.0978% (0.28 0.02 0.02) = 0.098% HB3 LEU 40 - HN TRP 27 5.000% * 0.0696% (0.20 0.02 0.02) = 0.070% HB3 LYS+ 111 - HN TRP 27 5.000% * 0.0696% (0.20 0.02 0.02) = 0.070% HD2 LYS+ 121 - HN ALA 91 5.000% * 0.0434% (0.12 0.02 0.02) = 0.043% HG2 LYS+ 65 - HN ALA 91 5.000% * 0.0434% (0.12 0.02 0.02) = 0.043% QG2 THR 26 - HN ALA 91 5.000% * 0.0426% (0.12 0.02 0.02) = 0.043% HB2 LYS+ 74 - HN ALA 91 5.000% * 0.0348% (0.10 0.02 0.02) = 0.035% QD LYS+ 66 - HN ALA 91 5.000% * 0.0332% (0.09 0.02 0.02) = 0.033% HB3 LYS+ 121 - HN ALA 91 5.000% * 0.0121% (0.03 0.02 0.02) = 0.012% HG LEU 104 - HN ALA 91 5.000% * 0.0121% (0.03 0.02 0.02) = 0.012% HB3 LEU 40 - HN ALA 91 5.000% * 0.0086% (0.02 0.02 0.02) = 0.009% HB3 LYS+ 111 - HN ALA 91 5.000% * 0.0086% (0.02 0.02 0.02) = 0.009% HD3 LYS+ 74 - HN ALA 91 5.000% * 0.0076% (0.02 0.02 0.02) = 0.008% Peak 1136 (0.58, 7.73, 123.24 ppm): 16 chemical-shift based assignments, quality = 0.84, support = 2.18, residual support = 4.17: QD1 LEU 73 - HN TRP 27 6.250% * 30.0449% (1.00 2.87 3.00) = 30.045% kept QD2 LEU 115 - HN TRP 27 6.250% * 18.2332% (0.80 2.17 6.24) = 18.233% kept QD2 LEU 80 - HN TRP 27 6.250% * 17.5839% (0.76 2.19 4.52) = 17.584% kept QD1 LEU 63 - HN TRP 27 6.250% * 17.5729% (1.00 1.68 4.46) = 17.573% kept QD1 LEU 104 - HN TRP 27 6.250% * 10.6706% (0.53 1.93 3.29) = 10.671% kept QD2 LEU 63 - HN TRP 27 6.250% * 4.3563% (0.61 0.68 4.46) = 4.356% kept QG1 VAL 83 - HN TRP 27 6.250% * 1.2221% (0.15 0.75 0.74) = 1.222% kept QG1 VAL 83 - HN ALA 91 6.250% * 0.1624% (0.02 0.81 0.60) = 0.162% QG2 VAL 41 - HN TRP 27 6.250% * 0.0284% (0.14 0.02 0.64) = 0.028% QD1 LEU 63 - HN ALA 91 6.250% * 0.0259% (0.12 0.02 0.02) = 0.026% QD1 LEU 73 - HN ALA 91 6.250% * 0.0259% (0.12 0.02 0.02) = 0.026% QD2 LEU 115 - HN ALA 91 6.250% * 0.0208% (0.10 0.02 0.02) = 0.021% QD2 LEU 80 - HN ALA 91 6.250% * 0.0198% (0.09 0.02 0.02) = 0.020% QD2 LEU 63 - HN ALA 91 6.250% * 0.0157% (0.07 0.02 0.02) = 0.016% QD1 LEU 104 - HN ALA 91 6.250% * 0.0137% (0.07 0.02 0.02) = 0.014% QG2 VAL 41 - HN ALA 91 6.250% * 0.0035% (0.02 0.02 0.02) = 0.004% Peak 1137 (0.14, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.964, support = 0.811, residual support = 1.83: QG2 VAL 75 - HN TRP 27 25.000% * 58.8212% (0.95 0.95 1.98) = 58.821% kept QG2 VAL 42 - HN TRP 27 25.000% * 40.8632% (1.00 0.62 1.64) = 40.863% kept QG2 VAL 42 - HN ALA 91 25.000% * 0.1620% (0.12 0.02 0.02) = 0.162% QG2 VAL 75 - HN ALA 91 25.000% * 0.1536% (0.12 0.02 0.02) = 0.154% Peak 1139 (0.59, 10.20, 129.00 ppm): 7 chemical-shift based assignments, quality = 0.908, support = 1.15, residual support = 4.57: QD2 LEU 115 - HE1 TRP 27 14.286% * 26.0844% (1.00 1.39 6.24) = 26.084% kept QD2 LEU 80 - HE1 TRP 27 14.286% * 22.5591% (0.99 1.21 4.52) = 22.559% kept QD1 LEU 63 - HE1 TRP 27 14.286% * 19.5453% (0.87 1.20 4.46) = 19.545% kept QD1 LEU 104 - HE1 TRP 27 14.286% * 17.8331% (0.87 1.09 3.29) = 17.833% kept QD1 LEU 73 - HE1 TRP 27 14.286% * 10.5073% (0.87 0.64 3.00) = 10.507% kept QD2 LEU 63 - HE1 TRP 27 14.286% * 3.3163% (0.28 0.63 4.46) = 3.316% kept QG1 VAL 83 - HE1 TRP 27 14.286% * 0.1545% (0.41 0.02 0.74) = 0.155% Peak 1140 (0.05, 10.20, 129.00 ppm): 2 chemical-shift based assignments, quality = 0.693, support = 1.22, residual support = 8.76: QG2 VAL 43 - HE1 TRP 27 50.000% * 56.2975% (0.99 0.74 3.76) = 56.297% kept QD2 LEU 31 - HE1 TRP 27 50.000% * 43.7025% (0.31 1.84 15.20) = 43.703% kept Peak 1141 (2.19, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.868, support = 5.06, residual support = 24.7: HB2 GLU- 25 - HN THR 26 16.667% * 89.6156% (0.90 5.59 27.60) = 89.616% kept HB2 LYS+ 38 - HN THR 26 16.667% * 6.7330% (0.61 0.62 0.02) = 6.733% kept HB VAL 70 - HN THR 26 16.667% * 3.1841% (0.73 0.25 0.02) = 3.184% kept QG GLN 17 - HN THR 26 16.667% * 0.2863% (0.80 0.02 0.02) = 0.286% HB2 MET 96 - HN THR 26 16.667% * 0.1103% (0.31 0.02 0.02) = 0.110% HG3 GLU- 29 - HN THR 26 16.667% * 0.0708% (0.20 0.02 0.02) = 0.071% Peak 1142 (2.02, 8.12, 116.43 ppm): 14 chemical-shift based assignments, quality = 0.564, support = 4.59, residual support = 25.1: HB3 GLU- 25 - HN THR 26 7.143% * 90.5281% (0.57 5.07 27.60) = 90.528% kept HB3 PRO 68 - HN THR 26 7.143% * 2.5376% (1.00 0.08 0.02) = 2.538% kept HG3 GLN 30 - HN THR 26 7.143% * 2.2704% (0.84 0.09 2.24) = 2.270% kept HB2 GLN 30 - HN THR 26 7.143% * 1.4301% (0.53 0.09 2.24) = 1.430% kept HB2 LYS+ 111 - HN THR 26 7.143% * 0.5272% (0.84 0.02 0.02) = 0.527% QB GLU- 15 - HN THR 26 7.143% * 0.4824% (0.76 0.02 0.02) = 0.482% HB2 GLN 17 - HN THR 26 7.143% * 0.4824% (0.76 0.02 0.02) = 0.482% HG2 PRO 68 - HN THR 26 7.143% * 0.3924% (0.15 0.08 0.02) = 0.392% HB3 GLU- 100 - HN THR 26 7.143% * 0.3828% (0.61 0.02 0.02) = 0.383% HB ILE 119 - HN THR 26 7.143% * 0.3321% (0.53 0.02 0.02) = 0.332% HB VAL 108 - HN THR 26 7.143% * 0.1948% (0.31 0.02 0.02) = 0.195% QB GLU- 114 - HN THR 26 7.143% * 0.1574% (0.25 0.02 0.02) = 0.157% HB2 ARG+ 54 - HN THR 26 7.143% * 0.1574% (0.25 0.02 0.02) = 0.157% HB ILE 19 - HN THR 26 7.143% * 0.1249% (0.20 0.02 0.02) = 0.125% Peak 1143 (1.50, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.934, support = 3.96, residual support = 26.2: QG2 THR 26 - HN THR 26 12.500% * 86.7118% (0.95 4.49 30.22) = 86.712% kept HB2 LYS+ 74 - HN THR 26 12.500% * 11.4560% (0.99 0.57 0.02) = 11.456% kept QD LYS+ 66 - HN THR 26 12.500% * 0.7379% (0.45 0.08 0.02) = 0.738% HG2 LYS+ 65 - HN THR 26 12.500% * 0.3663% (0.90 0.02 0.33) = 0.366% HD2 LYS+ 121 - HN THR 26 12.500% * 0.3412% (0.84 0.02 0.02) = 0.341% HB3 LEU 40 - HN THR 26 12.500% * 0.1831% (0.45 0.02 0.02) = 0.183% QB ALA 120 - HN THR 26 12.500% * 0.1019% (0.25 0.02 0.02) = 0.102% HG LEU 115 - HN THR 26 12.500% * 0.1019% (0.25 0.02 0.02) = 0.102% Peak 1144 (1.32, 8.12, 116.43 ppm): 10 chemical-shift based assignments, quality = 0.704, support = 0.416, residual support = 0.0806: HB2 LEU 31 - HN THR 26 10.000% * 36.4093% (0.69 0.56 0.11) = 36.409% kept QB ALA 88 - HN THR 26 10.000% * 28.4307% (0.87 0.35 0.02) = 28.431% kept QG2 THR 77 - HN THR 26 10.000% * 22.0384% (0.49 0.48 0.14) = 22.038% kept HG2 LYS+ 38 - HN THR 26 10.000% * 7.1436% (1.00 0.08 0.02) = 7.144% kept HG2 LYS+ 99 - HN THR 26 10.000% * 1.8182% (0.97 0.02 0.02) = 1.818% kept HG2 LYS+ 111 - HN THR 26 10.000% * 1.4398% (0.76 0.02 0.02) = 1.440% kept HB3 LEU 80 - HN THR 26 10.000% * 0.9912% (0.53 0.02 0.02) = 0.991% HB2 LEU 63 - HN THR 26 10.000% * 0.7745% (0.41 0.02 0.02) = 0.775% HB3 ASP- 44 - HN THR 26 10.000% * 0.5815% (0.31 0.02 0.02) = 0.581% QB ALA 124 - HN THR 26 10.000% * 0.3728% (0.20 0.02 0.02) = 0.373% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 1145 (3.76, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.922, support = 5.03, residual support = 30.1: O HA VAL 24 - HN GLU- 25 25.000% * 99.8455% (0.92 10.0 5.03 30.17) = 99.845% kept HD2 PRO 68 - HN GLU- 25 25.000% * 0.0656% (0.61 1.0 0.02 0.02) = 0.066% HA ALA 61 - HN GLU- 25 25.000% * 0.0445% (0.41 1.0 0.02 0.02) = 0.044% HA LYS+ 38 - HN GLU- 25 25.000% * 0.0445% (0.41 1.0 0.02 0.02) = 0.044% Peak 1146 (2.18, 8.78, 120.28 ppm): 7 chemical-shift based assignments, quality = 0.603, support = 5.83, residual support = 117.6: O HB2 GLU- 25 - HN GLU- 25 14.286% * 99.3678% (0.61 10.0 5.87 118.38) = 99.368% kept HB VAL 70 - HN GLU- 25 14.286% * 0.2612% (0.41 1.0 0.08 0.02) = 0.261% HB2 LYS+ 38 - HN GLU- 25 14.286% * 0.1469% (0.90 1.0 0.02 0.02) = 0.147% QG GLN 17 - HN GLU- 25 14.286% * 0.0797% (0.49 1.0 0.02 0.02) = 0.080% HG3 GLU- 29 - HN GLU- 25 14.286% * 0.0735% (0.45 1.0 0.02 0.02) = 0.073% HB2 GLN 90 - HN GLU- 25 14.286% * 0.0456% (0.28 1.0 0.02 0.02) = 0.046% HB3 GLU- 29 - HN GLU- 25 14.286% * 0.0253% (0.15 1.0 0.02 0.02) = 0.025% Peak 1147 (2.02, 8.78, 120.28 ppm): 14 chemical-shift based assignments, quality = 0.559, support = 5.5, residual support = 116.9: O HB3 GLU- 25 - HN GLU- 25 7.143% * 98.7761% (0.57 10.0 5.57 118.38) = 98.776% kept HB3 PRO 68 - HN GLU- 25 7.143% * 0.1741% (1.00 1.0 0.02 0.02) = 0.174% HB2 LYS+ 111 - HN GLU- 25 7.143% * 0.1457% (0.84 1.0 0.02 0.02) = 0.146% HG3 GLN 30 - HN GLU- 25 7.143% * 0.1457% (0.84 1.0 0.02 0.02) = 0.146% HB2 GLN 17 - HN GLU- 25 7.143% * 0.1333% (0.76 1.0 0.02 0.02) = 0.133% QB GLU- 15 - HN GLU- 25 7.143% * 0.1333% (0.76 1.0 0.02 0.02) = 0.133% HB3 GLU- 100 - HN GLU- 25 7.143% * 0.1058% (0.61 1.0 0.02 0.02) = 0.106% HB2 GLN 30 - HN GLU- 25 7.143% * 0.0918% (0.53 1.0 0.02 0.02) = 0.092% HB ILE 119 - HN GLU- 25 7.143% * 0.0918% (0.53 1.0 0.02 0.02) = 0.092% HB VAL 108 - HN GLU- 25 7.143% * 0.0538% (0.31 1.0 0.02 0.02) = 0.054% QB GLU- 114 - HN GLU- 25 7.143% * 0.0435% (0.25 1.0 0.02 0.86) = 0.044% HB2 ARG+ 54 - HN GLU- 25 7.143% * 0.0435% (0.25 1.0 0.02 0.02) = 0.044% HB ILE 19 - HN GLU- 25 7.143% * 0.0345% (0.20 1.0 0.02 0.02) = 0.035% HG2 PRO 68 - HN GLU- 25 7.143% * 0.0269% (0.15 1.0 0.02 0.02) = 0.027% Peak 1148 (1.29, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.705, support = 2.49, residual support = 3.31: QG2 THR 23 - HN GLU- 25 20.000% * 72.7884% (0.73 3.11 4.48) = 72.788% kept QG2 THR 77 - HN GLU- 25 20.000% * 21.9351% (0.73 0.94 0.22) = 21.935% kept QB ALA 88 - HN GLU- 25 20.000% * 4.8906% (0.34 0.44 0.02) = 4.891% kept QB ALA 34 - HN GLU- 25 20.000% * 0.2422% (0.38 0.02 0.14) = 0.242% QG2 ILE 56 - HN GLU- 25 20.000% * 0.1437% (0.22 0.02 0.02) = 0.144% Peak 1149 (1.07, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.925, support = 4.04, residual support = 28.0: QG2 VAL 24 - HN GLU- 25 25.000% * 92.7411% (0.97 4.30 30.17) = 92.741% kept HG3 LYS+ 112 - HN GLU- 25 25.000% * 6.7040% (0.45 0.67 0.15) = 6.704% kept HG LEU 63 - HN GLU- 25 25.000% * 0.3873% (0.87 0.02 0.02) = 0.387% QG1 VAL 107 - HN GLU- 25 25.000% * 0.1676% (0.38 0.02 0.02) = 0.168% Peak 1150 (2.52, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.959, support = 4.98, residual support = 117.7: HG2 GLU- 25 - HN GLU- 25 20.000% * 99.4018% (0.97 5.01 118.38) = 99.402% kept HB3 PHE 95 - HN GLU- 25 20.000% * 0.2000% (0.49 0.02 0.02) = 0.200% HG2 GLN 116 - HN GLU- 25 20.000% * 0.1689% (0.41 0.02 0.02) = 0.169% HB3 TRP 87 - HN GLU- 25 20.000% * 0.1268% (0.31 0.02 0.02) = 0.127% HG3 GLN 116 - HN GLU- 25 20.000% * 0.1025% (0.25 0.02 0.02) = 0.102% Peak 1151 (3.76, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.922, support = 4.66, residual support = 59.5: O HA VAL 24 - HN VAL 24 25.000% * 99.8455% (0.92 10.0 4.67 59.58) = 99.845% kept HD2 PRO 68 - HN VAL 24 25.000% * 0.0656% (0.61 1.0 0.02 0.02) = 0.066% HA ALA 61 - HN VAL 24 25.000% * 0.0445% (0.41 1.0 0.02 0.02) = 0.044% HA LYS+ 38 - HN VAL 24 25.000% * 0.0445% (0.41 1.0 0.02 0.02) = 0.044% Peak 1152 (2.12, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.943, support = 4.09, residual support = 59.4: O HB VAL 24 - HN VAL 24 20.000% * 99.7135% (0.95 10.0 4.10 59.58) = 99.713% kept HG3 GLU- 100 - HN VAL 24 20.000% * 0.1033% (0.98 1.0 0.02 0.02) = 0.103% QB GLN 32 - HN VAL 24 20.000% * 0.0945% (0.90 1.0 0.02 0.02) = 0.095% HB2 PRO 68 - HN VAL 24 20.000% * 0.0724% (0.69 1.0 0.02 0.02) = 0.072% HB3 GLU- 79 - HN VAL 24 20.000% * 0.0163% (0.15 1.0 0.02 0.02) = 0.016% Peak 1153 (1.29, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.707, support = 4.55, residual support = 18.8: QG2 THR 23 - HN VAL 24 20.000% * 81.5821% (0.73 5.39 23.01) = 81.582% kept QG2 THR 77 - HN VAL 24 20.000% * 13.5541% (0.73 0.89 0.12) = 13.554% kept QB ALA 88 - HN VAL 24 20.000% * 4.6144% (0.34 0.65 0.02) = 4.614% kept QB ALA 34 - HN VAL 24 20.000% * 0.1566% (0.38 0.02 0.02) = 0.157% QG2 ILE 56 - HN VAL 24 20.000% * 0.0929% (0.22 0.02 0.02) = 0.093% Peak 1154 (1.10, 9.21, 123.27 ppm): 6 chemical-shift based assignments, quality = 0.735, support = 4.22, residual support = 59.0: QG1 VAL 24 - HN VAL 24 16.667% * 77.0597% (0.90 4.00 59.58) = 77.060% kept QG2 VAL 24 - HN VAL 24 16.667% * 21.9904% (0.20 5.18 59.58) = 21.990% kept QG1 VAL 107 - HN VAL 24 16.667% * 0.4255% (0.99 0.02 0.02) = 0.426% HD3 LYS+ 112 - HN VAL 24 16.667% * 0.3438% (0.80 0.02 0.02) = 0.344% HB3 LEU 31 - HN VAL 24 16.667% * 0.0956% (0.22 0.02 0.02) = 0.096% HG13 ILE 119 - HN VAL 24 16.667% * 0.0850% (0.20 0.02 0.02) = 0.085% Peak 1155 (0.58, 9.21, 123.27 ppm): 8 chemical-shift based assignments, quality = 0.818, support = 1.69, residual support = 1.81: QD1 LEU 63 - HN VAL 24 12.500% * 30.8224% (1.00 2.11 1.90) = 30.822% kept QD2 LEU 80 - HN VAL 24 12.500% * 25.3249% (0.76 2.27 3.42) = 25.325% kept QD2 LEU 63 - HN VAL 24 12.500% * 13.5143% (0.61 1.52 1.90) = 13.514% kept QD1 LEU 73 - HN VAL 24 12.500% * 12.7371% (1.00 0.87 0.34) = 12.737% kept QD2 LEU 115 - HN VAL 24 12.500% * 10.7377% (0.80 0.92 0.38) = 10.738% kept QD1 LEU 104 - HN VAL 24 12.500% * 3.3691% (0.53 0.44 0.02) = 3.369% kept QG1 VAL 83 - HN VAL 24 12.500% * 2.6442% (0.15 1.17 0.54) = 2.644% kept QG2 VAL 41 - HN VAL 24 12.500% * 0.8504% (0.14 0.43 0.02) = 0.850% Peak 1156 (3.49, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.963, support = 4.17, residual support = 14.4: HB2 HIS 22 - HN THR 23 33.333% * 82.3000% (0.99 4.81 17.19) = 82.300% kept HA LEU 63 - HN THR 23 33.333% * 17.6532% (0.84 1.22 1.29) = 17.653% kept HA2 GLY 101 - HN THR 23 33.333% * 0.0468% (0.14 0.02 0.02) = 0.047% Peak 1157 (3.23, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.762, support = 5.09, residual support = 17.1: HB3 HIS 22 - HN THR 23 33.333% * 99.6888% (0.76 5.11 17.19) = 99.689% kept HD3 ARG+ 54 - HN THR 23 33.333% * 0.2101% (0.41 0.02 0.02) = 0.210% HB2 PHE 95 - HN THR 23 33.333% * 0.1011% (0.20 0.02 0.02) = 0.101% Peak 1158 (2.58, 7.33, 104.59 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 2.06, residual support = 2.77: HB3 CYS 21 - HN THR 23 100.000% *100.0000% (1.00 2.06 2.77) = 100.000% kept Peak 1159 (1.49, 7.33, 104.59 ppm): 8 chemical-shift based assignments, quality = 0.68, support = 1.33, residual support = 4.93: QG2 THR 26 - HN THR 23 12.500% * 70.4283% (0.73 1.72 6.82) = 70.428% kept HG LEU 115 - HN THR 23 12.500% * 17.1754% (0.49 0.63 0.73) = 17.175% kept HB2 LYS+ 74 - HN THR 23 12.500% * 6.4378% (0.95 0.12 0.02) = 6.438% kept HG2 LYS+ 65 - HN THR 23 12.500% * 3.6995% (0.65 0.10 0.02) = 3.700% kept HB3 LEU 40 - HN THR 23 12.500% * 0.8195% (0.73 0.02 0.02) = 0.819% HD2 LYS+ 121 - HN THR 23 12.500% * 0.6389% (0.57 0.02 0.02) = 0.639% QB ALA 120 - HN THR 23 12.500% * 0.5493% (0.49 0.02 0.02) = 0.549% QD LYS+ 66 - HN THR 23 12.500% * 0.2512% (0.22 0.02 0.02) = 0.251% Peak 1160 (1.30, 7.33, 104.59 ppm): 6 chemical-shift based assignments, quality = 0.636, support = 2.58, residual support = 6.24: QG2 THR 23 - HN THR 23 16.667% * 45.2848% (0.41 4.25 13.36) = 45.285% kept QG2 THR 77 - HN THR 23 16.667% * 33.2029% (0.97 1.33 0.45) = 33.203% kept QB ALA 88 - HN THR 23 16.667% * 18.8622% (0.65 1.12 0.20) = 18.862% kept HG2 LYS+ 38 - HN THR 23 16.667% * 2.4547% (0.31 0.31 0.02) = 2.455% kept HG2 LYS+ 99 - HN THR 23 16.667% * 0.1154% (0.22 0.02 0.02) = 0.115% QB ALA 34 - HN THR 23 16.667% * 0.0800% (0.15 0.02 0.02) = 0.080% Peak 1161 (0.57, 7.33, 104.59 ppm): 8 chemical-shift based assignments, quality = 0.609, support = 1.78, residual support = 1.38: QD2 LEU 63 - HN THR 23 12.500% * 31.3377% (1.00 1.59 1.29) = 31.338% kept QD1 LEU 63 - HN THR 23 12.500% * 24.5553% (0.53 2.37 1.29) = 24.555% kept QD1 LEU 80 - HN THR 23 12.500% * 12.0632% (0.45 1.36 2.42) = 12.063% kept QD2 LEU 80 - HN THR 23 12.500% * 10.4595% (0.20 2.68 2.42) = 10.459% kept QD2 LEU 115 - HN THR 23 12.500% * 9.1600% (0.22 2.09 0.73) = 9.160% kept QD1 LEU 73 - HN THR 23 12.500% * 6.3207% (0.53 0.61 0.02) = 6.321% kept QG2 VAL 41 - HN THR 23 12.500% * 5.9268% (0.65 0.46 0.70) = 5.927% kept QD2 LEU 98 - HN THR 23 12.500% * 0.1769% (0.45 0.02 0.02) = 0.177% Peak 1162 (3.23, 9.10, 120.75 ppm): 2 chemical-shift based assignments, quality = 0.979, support = 3.34, residual support = 32.8: O HB3 HIS 22 - HN HIS 22 50.000% * 99.9260% (0.98 10.0 3.35 32.84) = 99.926% kept HD3 ARG+ 54 - HN HIS 22 50.000% * 0.0740% (0.73 1.0 0.02 0.02) = 0.074% Peak 1163 (1.62, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.55, support = 3.34, residual support = 62.3: HG3 ARG+ 54 - HN ARG+ 54 8.333% * 46.5939% (0.26 6.43 133.64) = 46.594% kept QD LYS+ 33 - HN ARG+ 54 8.333% * 23.8939% (0.93 0.94 0.25) = 23.894% kept HB3 LEU 123 - HN ARG+ 54 8.333% * 9.7407% (0.93 0.38 0.02) = 9.741% kept HD3 LYS+ 111 - HN ARG+ 54 8.333% * 7.6241% (0.76 0.37 0.02) = 7.624% kept QB ALA 57 - HN ARG+ 54 8.333% * 7.1364% (0.72 0.36 0.15) = 7.136% kept HB3 LEU 123 - HN ASP- 62 8.333% * 3.2959% (0.17 0.69 0.02) = 3.296% kept HG3 ARG+ 54 - HN ASP- 62 8.333% * 1.1894% (0.05 0.88 0.02) = 1.189% kept HD2 LYS+ 74 - HN ARG+ 54 8.333% * 0.2337% (0.42 0.02 0.02) = 0.234% QD LYS+ 33 - HN ASP- 62 8.333% * 0.0956% (0.17 0.02 0.02) = 0.096% HD3 LYS+ 111 - HN ASP- 62 8.333% * 0.0781% (0.14 0.02 0.02) = 0.078% QB ALA 57 - HN ASP- 62 8.333% * 0.0745% (0.14 0.02 0.02) = 0.075% HD2 LYS+ 74 - HN ASP- 62 8.333% * 0.0437% (0.08 0.02 0.02) = 0.044% Peak 1165 (3.08, 7.93, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.896, support = 3.32, residual support = 27.6: O HB2 CYS 21 - HN CYS 21 16.667% * 99.8975% (0.90 10.0 3.32 27.61) = 99.898% kept QE LYS+ 111 - HN CYS 21 16.667% * 0.0344% (0.31 1.0 0.02 0.02) = 0.034% HB2 CYS 21 - HN ILE 119 16.667% * 0.0316% (0.28 1.0 0.02 0.65) = 0.032% HB2 PHE 45 - HN CYS 21 16.667% * 0.0195% (0.18 1.0 0.02 0.02) = 0.020% QE LYS+ 111 - HN ILE 119 16.667% * 0.0109% (0.10 1.0 0.02 0.02) = 0.011% HB2 PHE 45 - HN ILE 119 16.667% * 0.0062% (0.06 1.0 0.02 0.02) = 0.006% Peak 1166 (2.60, 7.93, 121.01 ppm): 4 chemical-shift based assignments, quality = 0.525, support = 3.33, residual support = 27.6: O HB3 CYS 21 - HN CYS 21 25.000% * 99.8170% (0.53 10.0 3.34 27.61) = 99.817% kept HG2 MET 96 - HN CYS 21 25.000% * 0.1151% (0.61 1.0 0.02 0.02) = 0.115% HG2 MET 96 - HN ILE 119 25.000% * 0.0364% (0.19 1.0 0.02 0.02) = 0.036% HB3 CYS 21 - HN ILE 119 25.000% * 0.0315% (0.17 1.0 0.02 0.65) = 0.032% Peak 1167 (1.84, 7.93, 121.01 ppm): 26 chemical-shift based assignments, quality = 0.827, support = 1.16, residual support = 0.933: HG12 ILE 103 - HN CYS 21 3.846% * 28.9093% (0.92 1.59 1.43) = 28.909% kept HB3 PRO 52 - HN CYS 21 3.846% * 22.0283% (1.00 1.12 0.80) = 22.028% kept HG LEU 123 - HN CYS 21 3.846% * 22.0283% (1.00 1.12 0.80) = 22.028% kept HB ILE 103 - HN CYS 21 3.846% * 10.0723% (0.38 1.36 1.43) = 10.072% kept HB VAL 41 - HN CYS 21 3.846% * 9.3710% (0.80 0.59 0.13) = 9.371% kept HG LEU 123 - HN ILE 119 3.846% * 1.9852% (0.32 0.32 0.56) = 1.985% kept HB3 ASP- 105 - HN ILE 119 3.846% * 1.4447% (0.10 0.75 0.02) = 1.445% kept HB VAL 41 - HN ILE 119 3.846% * 0.9618% (0.25 0.19 0.02) = 0.962% HB3 GLN 90 - HN CYS 21 3.846% * 0.8672% (0.18 0.25 0.02) = 0.867% HB3 GLN 90 - HN ILE 119 3.846% * 0.8330% (0.06 0.76 0.02) = 0.833% QB LYS+ 66 - HN CYS 21 3.846% * 0.2396% (0.61 0.02 0.02) = 0.240% HG3 PRO 68 - HN CYS 21 3.846% * 0.1624% (0.41 0.02 0.02) = 0.162% HG2 PRO 93 - HN CYS 21 3.846% * 0.1347% (0.34 0.02 0.02) = 0.135% HG2 ARG+ 54 - HN CYS 21 3.846% * 0.1347% (0.34 0.02 0.02) = 0.135% HB3 PRO 52 - HN ILE 119 3.846% * 0.1245% (0.32 0.02 0.02) = 0.125% HB3 ASP- 105 - HN CYS 21 3.846% * 0.1219% (0.31 0.02 0.02) = 0.122% HG12 ILE 103 - HN ILE 119 3.846% * 0.1152% (0.29 0.02 0.02) = 0.115% QB LYS+ 33 - HN CYS 21 3.846% * 0.0879% (0.22 0.02 0.02) = 0.088% QB LYS+ 66 - HN ILE 119 3.846% * 0.0757% (0.19 0.02 0.02) = 0.076% QB LYS+ 102 - HN CYS 21 3.846% * 0.0692% (0.18 0.02 0.02) = 0.069% HG3 PRO 68 - HN ILE 119 3.846% * 0.0513% (0.13 0.02 0.02) = 0.051% HB ILE 103 - HN ILE 119 3.846% * 0.0468% (0.12 0.02 0.02) = 0.047% HG2 PRO 93 - HN ILE 119 3.846% * 0.0426% (0.11 0.02 0.02) = 0.043% HG2 ARG+ 54 - HN ILE 119 3.846% * 0.0426% (0.11 0.02 0.02) = 0.043% QB LYS+ 33 - HN ILE 119 3.846% * 0.0278% (0.07 0.02 0.02) = 0.028% QB LYS+ 102 - HN ILE 119 3.846% * 0.0219% (0.06 0.02 0.02) = 0.022% Peak 1168 (1.13, 7.93, 121.01 ppm): 14 chemical-shift based assignments, quality = 0.624, support = 4.09, residual support = 76.2: QB ALA 20 - HN CYS 21 7.143% * 41.8300% (0.80 3.55 14.47) = 41.830% kept HG13 ILE 119 - HN ILE 119 7.143% * 33.3551% (0.31 7.31 209.90) = 33.355% kept HG13 ILE 119 - HN CYS 21 7.143% * 11.6576% (0.98 0.81 0.65) = 11.658% kept HB3 LEU 31 - HN CYS 21 7.143% * 5.8531% (0.97 0.41 0.02) = 5.853% kept HG2 LYS+ 121 - HN CYS 21 7.143% * 2.3617% (0.41 0.39 0.02) = 2.362% kept HD3 LYS+ 112 - HN ILE 119 7.143% * 1.9155% (0.13 1.00 0.02) = 1.916% kept QG1 VAL 24 - HN ILE 119 7.143% * 1.4702% (0.10 1.02 0.02) = 1.470% kept HG2 LYS+ 121 - HN ILE 119 7.143% * 1.0943% (0.13 0.57 3.77) = 1.094% kept HD3 LYS+ 112 - HN CYS 21 7.143% * 0.1211% (0.41 0.02 0.02) = 0.121% QG1 VAL 24 - HN CYS 21 7.143% * 0.0909% (0.31 0.02 0.02) = 0.091% HB3 LEU 31 - HN ILE 119 7.143% * 0.0898% (0.30 0.02 0.02) = 0.090% QB ALA 20 - HN ILE 119 7.143% * 0.0745% (0.25 0.02 0.02) = 0.075% QG2 VAL 107 - HN CYS 21 7.143% * 0.0656% (0.22 0.02 0.02) = 0.066% QG2 VAL 107 - HN ILE 119 7.143% * 0.0207% (0.07 0.02 0.02) = 0.021% Peak 1169 (0.76, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.578, support = 0.842, residual support = 0.549: QD2 LEU 73 - HN CYS 21 6.250% * 38.8190% (0.57 1.21 1.08) = 38.819% kept QG1 VAL 41 - HN CYS 21 6.250% * 26.2240% (0.98 0.47 0.13) = 26.224% kept QD1 ILE 19 - HN CYS 21 6.250% * 16.1869% (0.22 1.28 0.56) = 16.187% kept QG1 VAL 41 - HN ILE 119 6.250% * 5.3260% (0.31 0.30 0.02) = 5.326% kept QD2 LEU 73 - HN ILE 119 6.250% * 4.8977% (0.18 0.48 0.02) = 4.898% kept QG1 VAL 43 - HN CYS 21 6.250% * 4.5969% (0.87 0.09 0.02) = 4.597% kept HG LEU 31 - HN CYS 21 6.250% * 0.8263% (0.73 0.02 0.02) = 0.826% QG2 VAL 18 - HN CYS 21 6.250% * 0.7361% (0.65 0.02 0.02) = 0.736% QG2 THR 46 - HN CYS 21 6.250% * 0.5987% (0.53 0.02 0.02) = 0.599% QD1 ILE 56 - HN CYS 21 6.250% * 0.3512% (0.31 0.02 0.02) = 0.351% QD1 ILE 19 - HN ILE 119 6.250% * 0.3313% (0.07 0.08 0.02) = 0.331% QG1 VAL 43 - HN ILE 119 6.250% * 0.3119% (0.27 0.02 0.02) = 0.312% HG LEU 31 - HN ILE 119 6.250% * 0.2611% (0.23 0.02 0.02) = 0.261% QG2 VAL 18 - HN ILE 119 6.250% * 0.2326% (0.20 0.02 0.02) = 0.233% QG2 THR 46 - HN ILE 119 6.250% * 0.1892% (0.17 0.02 0.02) = 0.189% QD1 ILE 56 - HN ILE 119 6.250% * 0.1110% (0.10 0.02 0.02) = 0.111% Peak 1170 (0.57, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.637, support = 1.86, residual support = 2.04: QD1 LEU 73 - HN CYS 21 6.250% * 27.6681% (0.53 2.56 1.08) = 27.668% kept QD2 LEU 63 - HN CYS 21 6.250% * 27.4191% (1.00 1.34 3.23) = 27.419% kept QD1 LEU 63 - HN CYS 21 6.250% * 23.6867% (0.53 2.19 3.23) = 23.687% kept QG2 VAL 41 - HN CYS 21 6.250% * 13.6268% (0.65 1.02 0.13) = 13.627% kept QD2 LEU 115 - HN ILE 119 6.250% * 4.2295% (0.07 2.92 1.60) = 4.230% kept QD1 LEU 73 - HN ILE 119 6.250% * 1.4825% (0.17 0.43 0.02) = 1.482% kept QG2 VAL 41 - HN ILE 119 6.250% * 0.8086% (0.20 0.19 0.02) = 0.809% QD1 LEU 63 - HN ILE 119 6.250% * 0.2652% (0.17 0.08 0.02) = 0.265% QD2 LEU 98 - HN CYS 21 6.250% * 0.1843% (0.45 0.02 0.02) = 0.184% QD1 LEU 80 - HN CYS 21 6.250% * 0.1843% (0.45 0.02 0.02) = 0.184% QD2 LEU 63 - HN ILE 119 6.250% * 0.1296% (0.32 0.02 0.02) = 0.130% QD2 LEU 115 - HN CYS 21 6.250% * 0.0915% (0.22 0.02 0.02) = 0.092% QD2 LEU 80 - HN CYS 21 6.250% * 0.0814% (0.20 0.02 0.02) = 0.081% QD1 LEU 80 - HN ILE 119 6.250% * 0.0582% (0.14 0.02 0.30) = 0.058% QD2 LEU 98 - HN ILE 119 6.250% * 0.0582% (0.14 0.02 0.02) = 0.058% QD2 LEU 80 - HN ILE 119 6.250% * 0.0257% (0.06 0.02 0.30) = 0.026% Peak 1172 (8.16, 7.92, 121.27 ppm): 10 chemical-shift based assignments, quality = 0.493, support = 2.51, residual support = 25.3: HN THR 118 - HN ILE 119 10.000% * 40.1383% (0.28 4.19 55.05) = 40.138% kept HN GLN 116 - HN ILE 119 10.000% * 35.5360% (0.53 1.96 8.56) = 35.536% kept HN GLU- 114 - HN ILE 119 10.000% * 20.1835% (0.95 0.62 0.81) = 20.184% kept HN PHE 60 - HN ILE 119 10.000% * 1.8084% (0.14 0.39 0.02) = 1.808% kept HN THR 118 - HN CYS 21 10.000% * 1.1260% (0.09 0.37 0.02) = 1.126% kept HN LEU 71 - HN ILE 119 10.000% * 0.6518% (0.95 0.02 0.16) = 0.652% HN GLU- 114 - HN CYS 21 10.000% * 0.2060% (0.30 0.02 0.02) = 0.206% HN LEU 71 - HN CYS 21 10.000% * 0.2060% (0.30 0.02 0.02) = 0.206% HN GLN 116 - HN CYS 21 10.000% * 0.1146% (0.17 0.02 0.02) = 0.115% HN PHE 60 - HN CYS 21 10.000% * 0.0295% (0.04 0.02 0.02) = 0.029% Peak 1173 (7.23, 7.92, 121.27 ppm): 8 chemical-shift based assignments, quality = 0.676, support = 1.26, residual support = 5.44: HN PHE 59 - HN ILE 119 12.500% * 26.8664% (0.57 1.17 8.76) = 26.866% kept QE PHE 59 - HN ILE 119 12.500% * 24.7223% (0.22 2.73 8.76) = 24.722% kept HH2 TRP 87 - HN ILE 119 12.500% * 23.3405% (1.00 0.58 0.33) = 23.341% kept HN HIS 122 - HN ILE 119 12.500% * 23.2676% (1.00 0.57 3.63) = 23.268% kept HN HIS 122 - HN CYS 21 12.500% * 1.3446% (0.32 0.11 0.02) = 1.345% kept HH2 TRP 87 - HN CYS 21 12.500% * 0.2561% (0.32 0.02 0.02) = 0.256% HN PHE 59 - HN CYS 21 12.500% * 0.1453% (0.18 0.02 0.02) = 0.145% QE PHE 59 - HN CYS 21 12.500% * 0.0571% (0.07 0.02 0.02) = 0.057% Peak 1174 (8.71, 7.93, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.924, support = 3.22, residual support = 14.0: HN ALA 20 - HN CYS 21 50.000% * 96.6718% (0.95 3.32 14.47) = 96.672% kept HN ALA 20 - HN ILE 119 50.000% * 3.3282% (0.30 0.36 0.02) = 3.328% kept Peak 1175 (7.42, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 0.942, support = 4.32, residual support = 33.1: T HN ALA 120 - HN ILE 119 8.333% * 91.0664% (1.00 10.00 4.72 36.13) = 91.066% kept T HN ALA 120 - HN CYS 21 8.333% * 4.3713% (0.32 10.00 0.30 0.02) = 4.371% kept HE21 GLN 116 - HN ILE 119 8.333% * 2.1523% (0.80 1.00 0.59 8.56) = 2.152% kept HN ALA 124 - HN ILE 119 8.333% * 0.8792% (0.25 1.00 0.77 0.15) = 0.879% HE21 GLN 17 - HN ILE 119 8.333% * 0.7944% (0.18 1.00 1.00 0.26) = 0.794% HE21 GLN 90 - HN ILE 119 8.333% * 0.6085% (0.20 1.00 0.68 0.02) = 0.608% HN ALA 57 - HN ILE 119 8.333% * 0.0661% (0.73 1.00 0.02 0.02) = 0.066% HE21 GLN 116 - HN CYS 21 8.333% * 0.0230% (0.25 1.00 0.02 0.02) = 0.023% HN ALA 57 - HN CYS 21 8.333% * 0.0209% (0.23 1.00 0.02 0.02) = 0.021% HN ALA 124 - HN CYS 21 8.333% * 0.0072% (0.08 1.00 0.02 0.02) = 0.007% HE21 GLN 90 - HN CYS 21 8.333% * 0.0057% (0.06 1.00 0.02 0.02) = 0.006% HE21 GLN 17 - HN CYS 21 8.333% * 0.0050% (0.06 1.00 0.02 0.02) = 0.005% Peak 1176 (3.87, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 0.912, support = 3.64, residual support = 40.6: HB THR 118 - HN ILE 119 8.333% * 72.8127% (0.98 4.67 55.05) = 72.813% kept HA ILE 89 - HN ILE 119 8.333% * 16.8272% (0.90 1.18 2.83) = 16.827% kept HA ILE 89 - HN CYS 21 8.333% * 3.8832% (0.28 0.86 0.02) = 3.883% kept HB THR 39 - HN ILE 119 8.333% * 2.3408% (0.76 0.19 0.02) = 2.341% kept HB THR 118 - HN CYS 21 8.333% * 1.7932% (0.31 0.36 0.02) = 1.793% kept HB3 SER 37 - HN ILE 119 8.333% * 1.4279% (0.90 0.10 1.56) = 1.428% kept HB3 SER 37 - HN CYS 21 8.333% * 0.3619% (0.28 0.08 0.02) = 0.362% QB SER 13 - HN ILE 119 8.333% * 0.2311% (0.73 0.02 0.02) = 0.231% HB3 SER 82 - HN ILE 119 8.333% * 0.1309% (0.41 0.02 0.02) = 0.131% HB THR 39 - HN CYS 21 8.333% * 0.0769% (0.24 0.02 0.02) = 0.077% QB SER 13 - HN CYS 21 8.333% * 0.0730% (0.23 0.02 0.02) = 0.073% HB3 SER 82 - HN CYS 21 8.333% * 0.0414% (0.13 0.02 0.02) = 0.041% Peak 1178 (2.26, 7.92, 121.27 ppm): 20 chemical-shift based assignments, quality = 0.852, support = 6.73, residual support = 176.9: HG12 ILE 119 - HN ILE 119 5.000% * 84.2807% (0.90 7.90 209.90) = 84.281% kept QG GLN 90 - HN ILE 119 5.000% * 4.9539% (0.99 0.42 0.02) = 4.954% kept QG GLU- 14 - HN ILE 119 5.000% * 3.8008% (0.92 0.35 0.02) = 3.801% kept HG12 ILE 119 - HN CYS 21 5.000% * 3.5076% (0.28 1.04 0.65) = 3.508% kept HB2 ASP- 105 - HN ILE 119 5.000% * 1.2081% (0.14 0.75 0.02) = 1.208% kept QG GLN 90 - HN CYS 21 5.000% * 0.9346% (0.31 0.25 0.02) = 0.935% HB3 PHE 72 - HN ILE 119 5.000% * 0.2297% (0.97 0.02 3.04) = 0.230% HB2 ASP- 44 - HN ILE 119 5.000% * 0.2135% (0.90 0.02 0.02) = 0.213% QG GLU- 15 - HN ILE 119 5.000% * 0.1906% (0.80 0.02 0.02) = 0.191% HB2 GLU- 29 - HN ILE 119 5.000% * 0.1252% (0.53 0.02 0.02) = 0.125% HG3 MET 92 - HN ILE 119 5.000% * 0.0979% (0.41 0.02 0.02) = 0.098% QB MET 11 - HN ILE 119 5.000% * 0.0812% (0.34 0.02 0.02) = 0.081% HB3 PHE 72 - HN CYS 21 5.000% * 0.0726% (0.30 0.02 0.02) = 0.073% QG GLU- 14 - HN CYS 21 5.000% * 0.0694% (0.29 0.02 0.02) = 0.069% HB2 ASP- 44 - HN CYS 21 5.000% * 0.0675% (0.28 0.02 0.02) = 0.067% QG GLU- 15 - HN CYS 21 5.000% * 0.0602% (0.25 0.02 0.02) = 0.060% HB2 GLU- 29 - HN CYS 21 5.000% * 0.0396% (0.17 0.02 0.02) = 0.040% HG3 MET 92 - HN CYS 21 5.000% * 0.0309% (0.13 0.02 0.02) = 0.031% QB MET 11 - HN CYS 21 5.000% * 0.0257% (0.11 0.02 0.02) = 0.026% HB2 ASP- 105 - HN CYS 21 5.000% * 0.0102% (0.04 0.02 0.02) = 0.010% Peak 1179 (2.04, 7.92, 121.27 ppm): 24 chemical-shift based assignments, quality = 0.9, support = 7.61, residual support = 200.0: O HB ILE 119 - HN ILE 119 4.167% * 95.2834% (0.92 10.0 7.94 209.90) = 95.283% kept HB ILE 119 - HN CYS 21 4.167% * 2.4715% (0.29 1.0 1.64 0.65) = 2.471% kept HB2 GLN 30 - HN ILE 119 4.167% * 1.4424% (0.92 1.0 0.30 0.88) = 1.442% kept HG3 GLN 30 - HN ILE 119 4.167% * 0.1023% (0.99 1.0 0.02 0.88) = 0.102% HB3 GLU- 100 - HN ILE 119 4.167% * 0.0996% (0.97 1.0 0.02 0.02) = 0.100% HB VAL 108 - HN ILE 119 4.167% * 0.0750% (0.73 1.0 0.02 0.02) = 0.075% HB3 PRO 68 - HN ILE 119 4.167% * 0.0750% (0.73 1.0 0.02 0.02) = 0.075% HB2 ARG+ 54 - HN ILE 119 4.167% * 0.0668% (0.65 1.0 0.02 0.02) = 0.067% HB2 LYS+ 111 - HN ILE 119 4.167% * 0.0424% (0.41 1.0 0.02 0.02) = 0.042% HB2 PRO 93 - HN ILE 119 4.167% * 0.0352% (0.34 1.0 0.02 0.02) = 0.035% HB2 GLN 17 - HN ILE 119 4.167% * 0.0352% (0.34 1.0 0.02 0.26) = 0.035% QB GLU- 15 - HN ILE 119 4.167% * 0.0352% (0.34 1.0 0.02 0.02) = 0.035% HG3 GLN 30 - HN CYS 21 4.167% * 0.0323% (0.31 1.0 0.02 0.02) = 0.032% HB3 GLU- 100 - HN CYS 21 4.167% * 0.0315% (0.30 1.0 0.02 0.02) = 0.031% HB2 GLN 30 - HN CYS 21 4.167% * 0.0301% (0.29 1.0 0.02 0.02) = 0.030% HB3 PRO 68 - HN CYS 21 4.167% * 0.0237% (0.23 1.0 0.02 0.02) = 0.024% HB VAL 108 - HN CYS 21 4.167% * 0.0237% (0.23 1.0 0.02 0.02) = 0.024% HB2 ARG+ 54 - HN CYS 21 4.167% * 0.0211% (0.20 1.0 0.02 0.02) = 0.021% HB3 GLU- 25 - HN ILE 119 4.167% * 0.0204% (0.20 1.0 0.02 0.02) = 0.020% HB2 LYS+ 111 - HN CYS 21 4.167% * 0.0134% (0.13 1.0 0.02 0.02) = 0.013% HB2 PRO 93 - HN CYS 21 4.167% * 0.0111% (0.11 1.0 0.02 0.02) = 0.011% QB GLU- 15 - HN CYS 21 4.167% * 0.0111% (0.11 1.0 0.02 0.02) = 0.011% HB2 GLN 17 - HN CYS 21 4.167% * 0.0111% (0.11 1.0 0.02 0.02) = 0.011% HB3 GLU- 25 - HN CYS 21 4.167% * 0.0065% (0.06 1.0 0.02 0.02) = 0.006% Peak 1180 (1.12, 7.92, 121.27 ppm): 14 chemical-shift based assignments, quality = 0.826, support = 5.81, residual support = 155.9: HG13 ILE 119 - HN ILE 119 7.143% * 73.7593% (0.99 7.31 209.90) = 73.759% kept QB ALA 20 - HN CYS 21 7.143% * 6.9187% (0.19 3.55 14.47) = 6.919% kept HD3 LYS+ 112 - HN ILE 119 7.143% * 6.1802% (0.61 1.00 0.02) = 6.180% kept QG1 VAL 24 - HN ILE 119 7.143% * 5.0704% (0.49 1.02 0.02) = 5.070% kept HG13 ILE 119 - HN CYS 21 7.143% * 2.5740% (0.31 0.81 0.65) = 2.574% kept QG1 VAL 107 - HN ILE 119 7.143% * 2.0022% (0.20 0.99 0.02) = 2.002% kept HG2 LYS+ 121 - HN ILE 119 7.143% * 1.4515% (0.25 0.57 3.77) = 1.451% kept HB3 LEU 31 - HN CYS 21 7.143% * 1.3214% (0.32 0.41 0.02) = 1.321% kept HG2 LYS+ 121 - HN CYS 21 7.143% * 0.3128% (0.08 0.39 0.02) = 0.313% HB3 LEU 31 - HN ILE 119 7.143% * 0.2031% (1.00 0.02 0.02) = 0.203% QB ALA 20 - HN ILE 119 7.143% * 0.1234% (0.61 0.02 0.02) = 0.123% HD3 LYS+ 112 - HN CYS 21 7.143% * 0.0390% (0.19 0.02 0.02) = 0.039% QG1 VAL 24 - HN CYS 21 7.143% * 0.0313% (0.15 0.02 0.02) = 0.031% QG1 VAL 107 - HN CYS 21 7.143% * 0.0127% (0.06 0.02 0.02) = 0.013% Peak 1181 (0.99, 7.92, 121.27 ppm): 14 chemical-shift based assignments, quality = 0.577, support = 0.551, residual support = 0.746: HB VAL 75 - HN ILE 119 7.143% * 21.4753% (0.76 0.55 0.02) = 21.475% kept HB VAL 75 - HN CYS 21 7.143% * 13.6783% (0.24 1.11 1.81) = 13.678% kept QG2 ILE 103 - HN ILE 119 7.143% * 13.5505% (0.84 0.32 0.02) = 13.550% kept QD2 LEU 40 - HN ILE 119 7.143% * 12.6871% (0.95 0.26 0.02) = 12.687% kept HG3 LYS+ 74 - HN ILE 119 7.143% * 11.2965% (0.73 0.30 0.02) = 11.297% kept HG3 LYS+ 74 - HN CYS 21 7.143% * 10.8619% (0.23 0.93 3.29) = 10.862% kept QG2 ILE 103 - HN CYS 21 7.143% * 8.7055% (0.26 0.65 1.43) = 8.705% kept QD2 LEU 40 - HN CYS 21 7.143% * 3.3929% (0.30 0.22 0.02) = 3.393% kept QD2 LEU 71 - HN ILE 119 7.143% * 2.7946% (0.25 0.22 0.16) = 2.795% kept QD1 LEU 67 - HN ILE 119 7.143% * 0.9433% (0.92 0.02 0.02) = 0.943% QD1 LEU 67 - HN CYS 21 7.143% * 0.2981% (0.29 0.02 0.02) = 0.298% QD1 ILE 103 - HN ILE 119 7.143% * 0.1790% (0.18 0.02 0.02) = 0.179% QD2 LEU 71 - HN CYS 21 7.143% * 0.0805% (0.08 0.02 0.02) = 0.081% QD1 ILE 103 - HN CYS 21 7.143% * 0.0565% (0.06 0.02 1.43) = 0.057% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 1182 (0.21, 7.92, 121.27 ppm): 2 chemical-shift based assignments, quality = 0.554, support = 5.49, residual support = 53.3: QG2 THR 118 - HN ILE 119 50.000% * 96.8853% (0.57 5.65 55.05) = 96.885% kept QG2 THR 118 - HN CYS 21 50.000% * 3.1147% (0.18 0.57 0.02) = 3.115% kept Peak 1183 (1.46, 7.92, 121.27 ppm): 20 chemical-shift based assignments, quality = 0.776, support = 2.14, residual support = 16.9: QB ALA 120 - HN ILE 119 5.000% * 45.4320% (0.80 3.79 36.13) = 45.432% kept HB3 LEU 115 - HN ILE 119 5.000% * 16.8955% (0.95 1.19 1.60) = 16.896% kept HG LEU 115 - HN ILE 119 5.000% * 10.5056% (0.80 0.88 1.60) = 10.506% kept HG LEU 40 - HN ILE 119 5.000% * 9.0017% (0.95 0.64 0.02) = 9.002% kept HG LEU 67 - HN ILE 119 5.000% * 4.7501% (0.99 0.32 0.02) = 4.750% kept HB3 LEU 40 - HN ILE 119 5.000% * 2.9350% (0.57 0.35 0.02) = 2.935% kept QB ALA 120 - HN CYS 21 5.000% * 2.2093% (0.25 0.58 0.02) = 2.209% kept HG LEU 73 - HN CYS 21 5.000% * 2.1636% (0.15 0.94 1.08) = 2.164% kept HG LEU 73 - HN ILE 119 5.000% * 1.7543% (0.49 0.24 0.02) = 1.754% kept HB3 LEU 40 - HN CYS 21 5.000% * 1.0440% (0.18 0.39 0.02) = 1.044% kept HG LEU 40 - HN CYS 21 5.000% * 0.9948% (0.30 0.22 0.02) = 0.995% HB3 LEU 67 - HN ILE 119 5.000% * 0.8393% (0.18 0.32 0.02) = 0.839% HG2 LYS+ 102 - HN CYS 21 5.000% * 0.5202% (0.19 0.18 0.02) = 0.520% QG LYS+ 66 - HN ILE 119 5.000% * 0.4678% (0.31 0.10 0.02) = 0.468% HG2 LYS+ 102 - HN ILE 119 5.000% * 0.1817% (0.61 0.02 0.02) = 0.182% HG LEU 67 - HN CYS 21 5.000% * 0.0938% (0.31 0.02 0.02) = 0.094% HB3 LEU 115 - HN CYS 21 5.000% * 0.0896% (0.30 0.02 0.02) = 0.090% HG LEU 115 - HN CYS 21 5.000% * 0.0758% (0.25 0.02 0.02) = 0.076% QG LYS+ 66 - HN CYS 21 5.000% * 0.0292% (0.10 0.02 0.02) = 0.029% HB3 LEU 67 - HN CYS 21 5.000% * 0.0166% (0.06 0.02 0.02) = 0.017% Peak 1184 (0.13, 7.93, 121.01 ppm): 4 chemical-shift based assignments, quality = 0.922, support = 1.22, residual support = 1.42: QG2 VAL 75 - HN CYS 21 25.000% * 78.5965% (1.00 1.45 1.81) = 78.597% kept QG2 VAL 42 - HN CYS 21 25.000% * 11.3827% (0.95 0.22 0.02) = 11.383% kept QG2 VAL 75 - HN ILE 119 25.000% * 9.6970% (0.32 0.57 0.02) = 9.697% kept QG2 VAL 42 - HN ILE 119 25.000% * 0.3238% (0.30 0.02 0.02) = 0.324% Peak 1185 (1.15, 8.71, 131.46 ppm): 6 chemical-shift based assignments, quality = 0.82, support = 3.61, residual support = 14.2: O QB ALA 20 - HN ALA 20 16.667% * 97.2840% (0.84 10.0 3.70 14.65) = 97.284% kept HG13 ILE 103 - HN ALA 20 16.667% * 1.6206% (0.45 1.0 0.62 0.02) = 1.621% kept HG13 ILE 119 - HN ALA 20 16.667% * 0.8387% (0.34 1.0 0.42 0.02) = 0.839% HG2 LYS+ 121 - HN ALA 20 16.667% * 0.1162% (1.00 1.0 0.02 0.02) = 0.116% QG2 VAL 107 - HN ALA 20 16.667% * 0.1045% (0.90 1.0 0.02 0.02) = 0.104% HB3 LEU 31 - HN ALA 20 16.667% * 0.0359% (0.31 1.0 0.02 0.02) = 0.036% Peak 1186 (0.69, 8.71, 131.46 ppm): 2 chemical-shift based assignments, quality = 0.989, support = 3.5, residual support = 23.1: QG2 ILE 19 - HN ALA 20 50.000% * 99.7425% (0.99 3.50 23.20) = 99.743% kept QD1 LEU 98 - HN ALA 20 50.000% * 0.2575% (0.45 0.02 0.02) = 0.257% Peak 1187 (2.00, 8.93, 131.32 ppm): 10 chemical-shift based assignments, quality = 0.95, support = 5.28, residual support = 131.5: O HB ILE 19 - HN ILE 19 10.000% * 95.0327% (0.97 10.0 5.50 138.37) = 95.033% kept HB2 GLN 17 - HN ILE 19 10.000% * 4.4697% (0.73 1.0 1.25 0.02) = 4.470% kept QB GLU- 114 - HN ILE 19 10.000% * 0.0976% (0.99 1.0 0.02 0.02) = 0.098% HG2 PRO 68 - HN ILE 19 10.000% * 0.0909% (0.92 1.0 0.02 0.02) = 0.091% HB3 GLU- 25 - HN ILE 19 10.000% * 0.0883% (0.90 1.0 0.02 0.02) = 0.088% QB GLU- 15 - HN ILE 19 10.000% * 0.0715% (0.73 1.0 0.02 0.02) = 0.072% HB2 LYS+ 111 - HN ILE 19 10.000% * 0.0637% (0.65 1.0 0.02 0.02) = 0.064% HB3 PRO 68 - HN ILE 19 10.000% * 0.0336% (0.34 1.0 0.02 0.02) = 0.034% HG3 PRO 58 - HN ILE 19 10.000% * 0.0274% (0.28 1.0 0.02 0.02) = 0.027% HB2 LEU 115 - HN ILE 19 10.000% * 0.0246% (0.25 1.0 0.02 0.02) = 0.025% Peak 1188 (1.43, 8.93, 131.32 ppm): 14 chemical-shift based assignments, quality = 0.729, support = 4.14, residual support = 87.5: HG12 ILE 19 - HN ILE 19 7.143% * 61.9070% (0.73 5.76 138.37) = 61.907% kept HG LEU 73 - HN ILE 19 7.143% * 23.5187% (0.80 1.98 6.58) = 23.519% kept HB3 LYS+ 74 - HN ILE 19 7.143% * 4.6280% (0.18 1.78 5.61) = 4.628% kept QG LYS+ 66 - HN ILE 19 7.143% * 4.4333% (0.95 0.32 0.02) = 4.433% kept HB3 LEU 67 - HN ILE 19 7.143% * 4.1403% (1.00 0.28 0.02) = 4.140% kept QB ALA 61 - HN ILE 19 7.143% * 0.2859% (0.97 0.02 0.02) = 0.286% HG LEU 80 - HN ILE 19 7.143% * 0.2474% (0.84 0.02 0.02) = 0.247% QB ALA 110 - HN ILE 19 7.143% * 0.2372% (0.80 0.02 0.02) = 0.237% HG2 LYS+ 102 - HN ILE 19 7.143% * 0.2035% (0.69 0.02 2.06) = 0.203% HB3 LEU 115 - HN ILE 19 7.143% * 0.0914% (0.31 0.02 0.02) = 0.091% HG LEU 40 - HN ILE 19 7.143% * 0.0914% (0.31 0.02 0.02) = 0.091% HB2 LEU 80 - HN ILE 19 7.143% * 0.0914% (0.31 0.02 0.02) = 0.091% HG LEU 67 - HN ILE 19 7.143% * 0.0659% (0.22 0.02 0.02) = 0.066% HD3 LYS+ 121 - HN ILE 19 7.143% * 0.0586% (0.20 0.02 0.02) = 0.059% Peak 1189 (1.24, 8.93, 131.32 ppm): 11 chemical-shift based assignments, quality = 0.948, support = 4.18, residual support = 100.1: HG13 ILE 19 - HN ILE 19 9.091% * 71.8203% (0.97 5.50 138.37) = 71.820% kept HG LEU 71 - HN ILE 19 9.091% * 14.6513% (0.98 1.11 1.98) = 14.651% kept HG2 LYS+ 74 - HN ILE 19 9.091% * 7.9837% (0.99 0.60 5.61) = 7.984% kept QB ALA 91 - HN ILE 19 9.091% * 4.6885% (0.69 0.50 0.02) = 4.689% kept HG3 LYS+ 99 - HN ILE 19 9.091% * 0.2699% (1.00 0.02 0.02) = 0.270% QG2 THR 39 - HN ILE 19 9.091% * 0.1858% (0.69 0.02 0.02) = 0.186% HG3 LYS+ 38 - HN ILE 19 9.091% * 0.1112% (0.41 0.02 0.02) = 0.111% HG12 ILE 89 - HN ILE 19 9.091% * 0.1015% (0.38 0.02 0.02) = 0.102% HG3 LYS+ 111 - HN ILE 19 9.091% * 0.0835% (0.31 0.02 0.02) = 0.083% QG2 ILE 56 - HN ILE 19 9.091% * 0.0675% (0.25 0.02 0.02) = 0.067% QB ALA 34 - HN ILE 19 9.091% * 0.0366% (0.14 0.02 0.02) = 0.037% Peak 1190 (0.84, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.434, support = 2.93, residual support = 11.7: QG1 VAL 18 - HN ILE 19 16.667% * 56.9099% (0.34 4.43 19.51) = 56.910% kept QD1 LEU 71 - HN ILE 19 16.667% * 22.3993% (0.69 0.87 1.98) = 22.399% kept QG1 VAL 70 - HN ILE 19 16.667% * 19.2127% (0.45 1.14 0.92) = 19.213% kept HB3 LEU 104 - HN ILE 19 16.667% * 0.7275% (0.97 0.02 0.02) = 0.728% QD1 LEU 123 - HN ILE 19 16.667% * 0.5178% (0.69 0.02 0.02) = 0.518% QD2 LEU 123 - HN ILE 19 16.667% * 0.2327% (0.31 0.02 0.02) = 0.233% Peak 1191 (0.75, 8.93, 131.32 ppm): 8 chemical-shift based assignments, quality = 0.782, support = 4.22, residual support = 56.7: QG2 VAL 18 - HN ILE 19 12.500% * 48.0526% (0.97 4.47 19.51) = 48.053% kept QD1 ILE 19 - HN ILE 19 12.500% * 33.8592% (0.57 5.37 138.37) = 33.859% kept QG2 THR 46 - HN ILE 19 12.500% * 12.9538% (0.90 1.30 1.10) = 12.954% kept QD2 LEU 73 - HN ILE 19 12.500% * 4.5468% (0.22 1.84 6.58) = 4.547% kept QG1 VAL 43 - HN ILE 19 12.500% * 0.2206% (0.99 0.02 0.02) = 0.221% QG1 VAL 41 - HN ILE 19 12.500% * 0.1996% (0.90 0.02 0.02) = 0.200% QD2 LEU 104 - HN ILE 19 12.500% * 0.0915% (0.41 0.02 0.02) = 0.091% HG LEU 31 - HN ILE 19 12.500% * 0.0759% (0.34 0.02 0.02) = 0.076% Peak 1192 (1.43, 8.71, 131.46 ppm): 14 chemical-shift based assignments, quality = 0.683, support = 4.2, residual support = 21.2: HG12 ILE 19 - HN ALA 20 7.143% * 90.6162% (0.73 4.61 23.20) = 90.616% kept HB3 LYS+ 74 - HN ALA 20 7.143% * 3.4763% (0.18 0.73 4.08) = 3.476% kept HG LEU 73 - HN ALA 20 7.143% * 2.3440% (0.80 0.11 0.02) = 2.344% kept HB3 LEU 67 - HN ALA 20 7.143% * 0.5415% (1.00 0.02 0.02) = 0.542% QB ALA 61 - HN ALA 20 7.143% * 0.5226% (0.97 0.02 0.02) = 0.523% QG LYS+ 66 - HN ALA 20 7.143% * 0.5123% (0.95 0.02 0.02) = 0.512% HG LEU 80 - HN ALA 20 7.143% * 0.4523% (0.84 0.02 0.02) = 0.452% QB ALA 110 - HN ALA 20 7.143% * 0.4336% (0.80 0.02 0.02) = 0.434% HG2 LYS+ 102 - HN ALA 20 7.143% * 0.3720% (0.69 0.02 0.02) = 0.372% HB3 LEU 115 - HN ALA 20 7.143% * 0.1671% (0.31 0.02 0.02) = 0.167% HG LEU 40 - HN ALA 20 7.143% * 0.1671% (0.31 0.02 0.02) = 0.167% HB2 LEU 80 - HN ALA 20 7.143% * 0.1671% (0.31 0.02 0.02) = 0.167% HG LEU 67 - HN ALA 20 7.143% * 0.1206% (0.22 0.02 0.02) = 0.121% HD3 LYS+ 121 - HN ALA 20 7.143% * 0.1072% (0.20 0.02 0.02) = 0.107% Peak 1193 (1.43, 7.93, 121.01 ppm): 28 chemical-shift based assignments, quality = 0.556, support = 1.43, residual support = 0.933: HG12 ILE 19 - HN CYS 21 3.571% * 42.3468% (0.73 2.00 0.56) = 42.347% kept HG LEU 73 - HN CYS 21 3.571% * 21.9699% (0.80 0.94 1.08) = 21.970% kept HB3 LYS+ 74 - HN CYS 21 3.571% * 12.1581% (0.18 2.38 3.29) = 12.158% kept HG2 LYS+ 102 - HN CYS 21 3.571% * 3.6364% (0.69 0.18 0.02) = 3.636% kept HB3 LEU 115 - HN ILE 119 3.571% * 3.3977% (0.10 1.19 1.60) = 3.398% kept HB3 LEU 67 - HN ILE 119 3.571% * 2.9538% (0.32 0.32 0.02) = 2.954% kept HG LEU 40 - HN CYS 21 3.571% * 2.0036% (0.31 0.22 0.02) = 2.004% kept HG LEU 40 - HN ILE 119 3.571% * 1.8102% (0.10 0.64 0.02) = 1.810% kept HG LEU 73 - HN ILE 119 3.571% * 1.7787% (0.25 0.24 0.02) = 1.779% kept HB3 LYS+ 74 - HN ILE 119 3.571% * 1.4895% (0.06 0.92 0.02) = 1.489% kept QG LYS+ 66 - HN ILE 119 3.571% * 0.8836% (0.30 0.10 0.02) = 0.884% HG LEU 67 - HN ILE 119 3.571% * 0.6576% (0.07 0.32 0.02) = 0.658% HB3 LEU 67 - HN CYS 21 3.571% * 0.5844% (1.00 0.02 0.02) = 0.584% QB ALA 61 - HN CYS 21 3.571% * 0.5640% (0.97 0.02 0.02) = 0.564% HG12 ILE 19 - HN ILE 119 3.571% * 0.5549% (0.23 0.08 0.02) = 0.555% QG LYS+ 66 - HN CYS 21 3.571% * 0.5528% (0.95 0.02 0.02) = 0.553% HD3 LYS+ 121 - HN CYS 21 3.571% * 0.5103% (0.20 0.09 0.02) = 0.510% HG LEU 80 - HN CYS 21 3.571% * 0.4881% (0.84 0.02 0.02) = 0.488% QB ALA 110 - HN CYS 21 3.571% * 0.4679% (0.80 0.02 0.02) = 0.468% HB3 LEU 115 - HN CYS 21 3.571% * 0.1804% (0.31 0.02 0.02) = 0.180% HB2 LEU 80 - HN CYS 21 3.571% * 0.1804% (0.31 0.02 0.02) = 0.180% QB ALA 61 - HN ILE 119 3.571% * 0.1782% (0.30 0.02 0.02) = 0.178% HG LEU 80 - HN ILE 119 3.571% * 0.1542% (0.26 0.02 0.30) = 0.154% QB ALA 110 - HN ILE 119 3.571% * 0.1479% (0.25 0.02 0.02) = 0.148% HG LEU 67 - HN CYS 21 3.571% * 0.1301% (0.22 0.02 0.02) = 0.130% HG2 LYS+ 102 - HN ILE 119 3.571% * 0.1268% (0.22 0.02 0.02) = 0.127% HB2 LEU 80 - HN ILE 119 3.571% * 0.0570% (0.10 0.02 0.30) = 0.057% HD3 LYS+ 121 - HN ILE 119 3.571% * 0.0365% (0.06 0.02 3.77) = 0.037% Peak 1194 (2.19, 7.45, 112.50 ppm): 7 chemical-shift based assignments, quality = 0.481, support = 2.85, residual support = 69.0: O QG GLN 17 - HE21 GLN 17 14.286% * 99.2635% (0.48 10.0 2.87 69.47) = 99.263% kept HB VAL 70 - HE21 GLN 17 14.286% * 0.4212% (0.43 1.0 0.10 0.24) = 0.421% HB2 GLU- 25 - HE21 GLN 17 14.286% * 0.1157% (0.57 1.0 0.02 0.02) = 0.116% HB2 LYS+ 38 - HE21 GLN 17 14.286% * 0.1049% (0.51 1.0 0.02 0.02) = 0.105% HG3 GLU- 29 - HE21 GLN 17 14.286% * 0.0402% (0.20 1.0 0.02 0.02) = 0.040% HB2 MET 96 - HE21 GLN 17 14.286% * 0.0322% (0.16 1.0 0.02 0.02) = 0.032% HB2 GLN 90 - HE21 GLN 17 14.286% * 0.0223% (0.11 1.0 0.02 0.02) = 0.022% Peak 1195 (8.26, 7.69, 115.83 ppm): 2 chemical-shift based assignments, quality = 0.725, support = 5.33, residual support = 42.9: T HN VAL 18 - HN GLN 17 50.000% * 99.9055% (0.73 10.00 5.33 42.97) = 99.905% kept HN SER 13 - HN GLN 17 50.000% * 0.0945% (0.69 1.00 0.02 0.02) = 0.095% Peak 1196 (7.68, 8.27, 122.56 ppm): 3 chemical-shift based assignments, quality = 0.892, support = 5.18, residual support = 41.6: T HN GLN 17 - HN VAL 18 33.333% * 96.8223% (0.89 10.00 5.33 42.97) = 96.822% kept HD21 ASN 69 - HN VAL 18 33.333% * 3.0737% (0.96 1.00 0.59 0.61) = 3.074% kept HN TRP 87 - HN VAL 18 33.333% * 0.1040% (0.96 1.00 0.02 0.02) = 0.104% Peak 1197 (8.46, 8.93, 131.32 ppm): 5 chemical-shift based assignments, quality = 0.511, support = 2.72, residual support = 4.57: T HN LYS+ 74 - HN ILE 19 20.000% * 78.3504% (0.41 10.00 3.06 5.61) = 78.350% kept HN THR 46 - HN ILE 19 20.000% * 14.6132% (0.84 1.00 1.84 1.10) = 14.613% kept HN MET 92 - HN ILE 19 20.000% * 6.9693% (0.97 1.00 0.76 0.21) = 6.969% kept HN ASP- 113 - HN ILE 19 20.000% * 0.0377% (0.20 1.00 0.02 0.02) = 0.038% HN MET 11 - HN ILE 19 20.000% * 0.0294% (0.15 1.00 0.02 0.02) = 0.029% Peak 1198 (8.11, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.812, support = 2.63, residual support = 2.54: HN THR 26 - HN VAL 24 25.000% * 92.0103% (0.87 2.79 2.51) = 92.010% kept HN LEU 80 - HN VAL 24 25.000% * 6.7622% (0.20 0.90 3.42) = 6.762% kept HN ALA 34 - HN VAL 24 25.000% * 0.9418% (0.14 0.18 0.02) = 0.942% HN CYS 53 - HN VAL 24 25.000% * 0.2856% (0.38 0.02 0.02) = 0.286% Peak 1199 (7.33, 9.21, 123.27 ppm): 7 chemical-shift based assignments, quality = 0.908, support = 3.85, residual support = 20.9: HN THR 23 - HN VAL 24 14.286% * 86.7545% (0.98 4.31 23.01) = 86.754% kept HD2 HIS 22 - HN VAL 24 14.286% * 6.4148% (0.22 1.40 0.02) = 6.415% kept HE3 TRP 27 - HN VAL 24 14.286% * 5.6586% (0.76 0.36 16.83) = 5.659% kept QE PHE 95 - HN VAL 24 14.286% * 0.4070% (0.99 0.02 0.02) = 0.407% QD PHE 55 - HN VAL 24 14.286% * 0.3430% (0.84 0.02 0.02) = 0.343% HN LEU 67 - HN VAL 24 14.286% * 0.2821% (0.69 0.02 0.02) = 0.282% HD1 TRP 49 - HN VAL 24 14.286% * 0.1401% (0.34 0.02 0.02) = 0.140% Peak 1200 (10.58, 10.20, 129.00 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.75, residual support = 5.45: HE1 TRP 87 - HE1 TRP 27 100.000% *100.0000% (0.53 0.75 5.45) = 100.000% kept Peak 1202 (8.08, 8.36, 120.50 ppm): 5 chemical-shift based assignments, quality = 0.971, support = 3.37, residual support = 10.9: T HN ALA 34 - HN ASN 35 20.000% * 86.1556% (0.98 10.00 3.86 12.70) = 86.156% kept T HN LEU 80 - HN ASN 35 20.000% * 13.7169% (0.92 10.00 0.34 0.02) = 13.717% kept HN CYS 53 - HN ASN 35 20.000% * 0.0638% (0.73 1.00 0.02 0.02) = 0.064% HN GLN 32 - HN ASN 35 20.000% * 0.0462% (0.53 1.00 0.02 0.02) = 0.046% HN SER 85 - HN ASN 35 20.000% * 0.0174% (0.20 1.00 0.02 0.02) = 0.017% Peak 1203 (7.91, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.963, support = 4.08, residual support = 12.5: T HN SER 37 - HN GLU- 36 25.000% * 91.1231% (0.98 10.00 4.38 13.63) = 91.123% kept HN ILE 89 - HN GLU- 36 25.000% * 4.4680% (0.99 1.00 0.97 0.81) = 4.468% kept HN CYS 21 - HN GLU- 36 25.000% * 2.7166% (0.41 1.00 1.42 0.12) = 2.717% kept HN ILE 119 - HN GLU- 36 25.000% * 1.6923% (0.87 1.00 0.42 0.02) = 1.692% kept Peak 1204 (7.88, 7.75, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.993, support = 4.93, residual support = 20.8: T HN LYS+ 38 - HN THR 39 25.000% * 98.4464% (1.00 10.00 5.00 21.16) = 98.446% kept HN ARG+ 54 - HN THR 39 25.000% * 1.4925% (0.69 1.00 0.44 0.23) = 1.493% kept HN ASP- 62 - HN THR 39 25.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.034% HN LEU 31 - HN THR 39 25.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.027% Peak 1205 (9.33, 9.16, 125.94 ppm): 2 chemical-shift based assignments, quality = 0.758, support = 3.77, residual support = 10.2: HN MET 96 - HN VAL 43 50.000% * 99.2343% (0.76 3.80 10.32) = 99.234% kept HN PHE 72 - HN VAL 43 50.000% * 0.7657% (0.22 0.10 0.02) = 0.766% Peak 1206 (8.97, 8.78, 123.55 ppm): 3 chemical-shift based assignments, quality = 0.422, support = 2.71, residual support = 2.09: HN LEU 73 - HN ASP- 44 33.333% * 61.8511% (0.38 3.51 3.13) = 61.851% kept HN VAL 42 - HN ASP- 44 33.333% * 30.6585% (0.38 1.74 0.51) = 30.658% kept HN LYS+ 106 - HN ASP- 44 33.333% * 7.4904% (1.00 0.16 0.02) = 7.490% kept Peak 1207 (8.97, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.675, support = 3.93, residual support = 13.1: HN LYS+ 106 - HN VAL 43 33.333% * 48.1170% (1.00 2.75 1.36) = 48.117% kept HN VAL 42 - HN VAL 43 33.333% * 39.4943% (0.38 6.00 30.45) = 39.494% kept HN LEU 73 - HN VAL 43 33.333% * 12.3887% (0.38 1.88 3.03) = 12.389% kept Peak 1208 (7.58, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.966, support = 0.415, residual support = 0.208: HN LYS+ 111 - HN ASP- 44 20.000% * 62.7934% (1.00 0.56 0.32) = 62.793% kept HN ALA 84 - HN ASP- 44 20.000% * 22.6117% (1.00 0.20 0.02) = 22.612% kept HE21 GLN 32 - HN ASP- 44 20.000% * 11.4409% (0.80 0.13 0.02) = 11.441% kept HN ILE 56 - HN ASP- 44 20.000% * 1.7081% (0.76 0.02 0.02) = 1.708% kept HN LEU 63 - HN ASP- 44 20.000% * 1.4459% (0.65 0.02 0.02) = 1.446% kept Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 1209 (7.26, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.727, support = 0.636, residual support = 0.496: QE PHE 59 - HN ASP- 44 20.000% * 41.2926% (0.92 0.63 0.56) = 41.293% kept QD PHE 60 - HN ASP- 44 20.000% * 29.2171% (0.41 1.00 0.68) = 29.217% kept HN LYS+ 66 - HN ASP- 44 20.000% * 18.0509% (0.90 0.28 0.02) = 18.051% kept HN PHE 59 - HN ASP- 44 20.000% * 11.2207% (0.57 0.28 0.56) = 11.221% kept HN LYS+ 81 - HN ASP- 44 20.000% * 0.2187% (0.15 0.02 0.02) = 0.219% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 1210 (7.68, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.749, support = 0.289, residual support = 0.545: HN TRP 87 - HN ASP- 62 33.333% * 74.3751% (0.75 0.36 0.73) = 74.375% kept HD21 ASN 69 - HN ASP- 62 33.333% * 22.1424% (0.77 0.10 0.02) = 22.142% kept HN GLN 17 - HN ASP- 62 33.333% * 3.4826% (0.63 0.02 0.02) = 3.483% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 1211 (7.57, 7.86, 120.86 ppm): 5 chemical-shift based assignments, quality = 0.382, support = 3.5, residual support = 14.4: T HN ILE 56 - HN ASP- 62 20.000% * 54.6953% (0.42 10.00 1.96 1.03) = 54.695% kept T HN LEU 63 - HN ASP- 62 20.000% * 43.0425% (0.32 10.00 5.64 32.18) = 43.042% kept HN ALA 84 - HN ASP- 62 20.000% * 1.7259% (0.75 1.00 0.35 0.13) = 1.726% kept HE21 GLN 32 - HN ASP- 62 20.000% * 0.4368% (0.84 1.00 0.08 0.02) = 0.437% HN LYS+ 111 - HN ASP- 62 20.000% * 0.0995% (0.75 1.00 0.02 0.02) = 0.099% Peak 1212 (8.75, 8.95, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.927, support = 0.351, residual support = 0.317: HN PHE 45 - HN LEU 73 50.000% * 94.4732% (0.92 0.37 0.33) = 94.473% kept HN ALA 110 - HN LEU 73 50.000% * 5.5268% (1.00 0.02 0.02) = 5.527% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 1213 (8.51, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.557, support = 3.24, residual support = 10.5: HN ASP- 78 - HN ASP- 76 25.000% * 62.5908% (0.73 2.71 4.98) = 62.591% kept HN VAL 75 - HN ASP- 76 25.000% * 36.9470% (0.28 4.18 20.02) = 36.947% kept HN LYS+ 112 - HN ASP- 76 25.000% * 0.2852% (0.45 0.02 0.02) = 0.285% HN MET 11 - HN ASP- 76 25.000% * 0.1769% (0.28 0.02 0.02) = 0.177% Peak 1214 (7.57, 8.49, 124.18 ppm): 5 chemical-shift based assignments, quality = 0.851, support = 4.97, residual support = 28.1: T HN LYS+ 111 - HN LYS+ 112 20.000% * 96.7597% (0.87 10.00 5.12 28.95) = 96.760% kept HN ILE 56 - HN LYS+ 112 20.000% * 1.6063% (0.49 1.00 0.59 3.78) = 1.606% kept HN LEU 63 - HN LYS+ 112 20.000% * 1.0960% (0.38 1.00 0.52 0.16) = 1.096% kept HE21 GLN 32 - HN LYS+ 112 20.000% * 0.4412% (0.98 1.00 0.08 0.02) = 0.441% HN ALA 84 - HN LYS+ 112 20.000% * 0.0968% (0.87 1.00 0.02 0.02) = 0.097% Peak 1215 (7.30, 8.17, 116.99 ppm): 5 chemical-shift based assignments, quality = 0.47, support = 1.36, residual support = 0.445: QD PHE 55 - HN GLN 116 20.000% * 34.6014% (0.28 2.28 0.80) = 34.601% kept HE3 TRP 27 - HN GLN 116 20.000% * 27.7559% (0.34 1.49 0.41) = 27.756% kept HN LYS+ 81 - HN GLN 116 20.000% * 21.9270% (0.95 0.42 0.15) = 21.927% kept QD PHE 60 - HN GLN 116 20.000% * 8.9689% (0.65 0.25 0.22) = 8.969% kept HN LYS+ 66 - HN GLN 116 20.000% * 6.7468% (0.20 0.62 0.02) = 6.747% kept Peak 1216 (3.69, 7.43, 118.69 ppm): 7 chemical-shift based assignments, quality = 0.773, support = 5.59, residual support = 30.0: O HA ILE 119 - HN ALA 120 14.286% * 82.9729% (0.80 10.0 5.95 36.13) = 82.973% kept HA THR 118 - HN ALA 120 14.286% * 15.0403% (0.67 1.0 4.33 0.41) = 15.040% kept HB2 TRP 49 - HN ALA 120 14.286% * 1.1125% (0.74 1.0 0.29 0.02) = 1.113% kept HA ALA 84 - HN ALA 120 14.286% * 0.7767% (0.56 1.0 0.27 0.02) = 0.777% HA VAL 75 - HN ALA 120 14.286% * 0.0393% (0.38 1.0 0.02 0.02) = 0.039% HA2 GLY 109 - HN ALA 120 14.286% * 0.0393% (0.38 1.0 0.02 0.02) = 0.039% HD3 PRO 58 - HN ALA 120 14.286% * 0.0189% (0.18 1.0 0.02 0.52) = 0.019% Peak 1217 (4.24, 7.43, 118.69 ppm): 5 chemical-shift based assignments, quality = 0.753, support = 0.729, residual support = 1.53: HA SER 117 - HN ALA 120 20.000% * 68.9981% (0.92 0.75 1.99) = 68.998% kept HA ALA 57 - HN ALA 120 20.000% * 28.2995% (0.38 0.75 0.56) = 28.299% kept HB THR 26 - HN ALA 120 20.000% * 1.4093% (0.71 0.02 0.02) = 1.409% kept HA ASP- 62 - HN ALA 120 20.000% * 0.9702% (0.49 0.02 0.02) = 0.970% HA1 GLY 51 - HN ALA 120 20.000% * 0.3229% (0.16 0.02 0.02) = 0.323% Peak 1218 (2.48, 7.41, 111.00 ppm): 4 chemical-shift based assignments, quality = 0.686, support = 3.99, residual support = 89.1: O HG3 GLN 116 - HE21 GLN 116 25.000% * 99.8198% (0.69 10.0 4.00 89.23) = 99.820% kept HB3 TRP 87 - HE21 GLN 116 25.000% * 0.0881% (0.61 1.0 0.02 0.02) = 0.088% HG2 GLU- 36 - HE21 GLN 116 25.000% * 0.0597% (0.41 1.0 0.02 0.02) = 0.060% HG3 MET 96 - HE21 GLN 116 25.000% * 0.0324% (0.22 1.0 0.02 0.02) = 0.032% Peak 1219 (1.45, 7.41, 111.00 ppm): 13 chemical-shift based assignments, quality = 0.737, support = 3.6, residual support = 55.5: HB3 LEU 115 - HE21 GLN 116 7.692% * 58.4465% (0.95 3.75 62.57) = 58.446% kept HG LEU 115 - HE21 GLN 116 7.692% * 30.2638% (0.41 4.47 62.57) = 30.264% kept QB ALA 120 - HE21 GLN 116 7.692% * 5.6613% (0.41 0.84 0.02) = 5.661% kept HG LEU 40 - HE21 GLN 116 7.692% * 3.8273% (0.95 0.25 0.02) = 3.827% kept HG2 LYS+ 102 - HE21 GLN 116 7.692% * 0.3117% (0.95 0.02 0.02) = 0.312% HB3 LEU 40 - HE21 GLN 116 7.692% * 0.2959% (0.22 0.08 0.02) = 0.296% HG LEU 73 - HE21 GLN 116 7.692% * 0.2858% (0.87 0.02 1.27) = 0.286% HG LEU 67 - HE21 GLN 116 7.692% * 0.2858% (0.87 0.02 0.02) = 0.286% QG LYS+ 66 - HE21 GLN 116 7.692% * 0.2263% (0.69 0.02 0.02) = 0.226% HB3 LEU 67 - HE21 GLN 116 7.692% * 0.1604% (0.49 0.02 0.02) = 0.160% QB ALA 61 - HE21 GLN 116 7.692% * 0.1124% (0.34 0.02 0.02) = 0.112% HG LEU 80 - HE21 GLN 116 7.692% * 0.0652% (0.20 0.02 0.85) = 0.065% QB ALA 110 - HE21 GLN 116 7.692% * 0.0577% (0.18 0.02 0.02) = 0.058% Peak 1220 (2.02, 8.66, 115.11 ppm): 12 chemical-shift based assignments, quality = 0.667, support = 0.7, residual support = 0.117: QB GLU- 114 - HN SER 117 8.333% * 32.1711% (0.61 0.85 0.13) = 32.171% kept HB3 GLU- 25 - HN SER 117 8.333% * 29.2595% (0.92 0.51 0.24) = 29.259% kept HB ILE 119 - HN SER 117 8.333% * 16.8260% (0.20 1.36 0.02) = 16.826% kept HB3 PRO 68 - HN SER 117 8.333% * 15.6784% (0.84 0.30 0.02) = 15.678% kept HB2 LYS+ 111 - HN SER 117 8.333% * 1.2443% (1.00 0.02 0.02) = 1.244% kept QB GLU- 15 - HN SER 117 8.333% * 1.2443% (1.00 0.02 0.02) = 1.244% kept HB2 GLN 17 - HN SER 117 8.333% * 1.2443% (1.00 0.02 0.02) = 1.244% kept HB ILE 19 - HN SER 117 8.333% * 0.6561% (0.53 0.02 0.02) = 0.656% HG3 GLN 30 - HN SER 117 8.333% * 0.5591% (0.45 0.02 0.02) = 0.559% HG2 PRO 68 - HN SER 117 8.333% * 0.5591% (0.45 0.02 0.02) = 0.559% HB3 GLU- 100 - HN SER 117 8.333% * 0.3110% (0.25 0.02 0.02) = 0.311% HB2 GLN 30 - HN SER 117 8.333% * 0.2468% (0.20 0.02 0.02) = 0.247% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 1221 (1.46, 8.66, 115.11 ppm): 10 chemical-shift based assignments, quality = 0.879, support = 2.71, residual support = 2.19: HB3 LEU 115 - HN SER 117 10.000% * 42.9696% (0.92 3.36 2.56) = 42.970% kept HG LEU 115 - HN SER 117 10.000% * 35.8403% (0.84 3.10 2.56) = 35.840% kept HG LEU 40 - HN SER 117 10.000% * 10.6517% (0.92 0.83 0.02) = 10.652% kept QB ALA 120 - HN SER 117 10.000% * 8.6771% (0.84 0.75 1.99) = 8.677% kept HG LEU 67 - HN SER 117 10.000% * 1.2924% (0.98 0.10 0.02) = 1.292% kept HB3 LEU 40 - HN SER 117 10.000% * 0.1680% (0.61 0.02 0.02) = 0.168% HG2 LYS+ 102 - HN SER 117 10.000% * 0.1568% (0.57 0.02 0.02) = 0.157% HG LEU 73 - HN SER 117 10.000% * 0.1242% (0.45 0.02 0.02) = 0.124% QG LYS+ 66 - HN SER 117 10.000% * 0.0770% (0.28 0.02 0.02) = 0.077% HB3 LEU 67 - HN SER 117 10.000% * 0.0427% (0.15 0.02 0.02) = 0.043% Peak 1222 (2.99, 9.38, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.895, support = 2.31, residual support = 4.67: HB2 PHE 97 - HN LEU 104 16.667% * 46.8671% (1.00 3.02 6.43) = 46.867% kept QE LYS+ 106 - HN LEU 104 16.667% * 25.1994% (0.76 2.12 1.38) = 25.199% kept HB3 TRP 27 - HN LEU 104 16.667% * 21.1980% (0.99 1.37 3.29) = 21.198% kept QE LYS+ 99 - HN LEU 104 16.667% * 6.5048% (0.38 1.11 9.37) = 6.505% kept HB3 PHE 60 - HN LEU 104 16.667% * 0.1762% (0.57 0.02 0.02) = 0.176% QE LYS+ 38 - HN LEU 104 16.667% * 0.0545% (0.18 0.02 0.02) = 0.055% Peak 1223 (1.83, 9.38, 128.74 ppm): 9 chemical-shift based assignments, quality = 0.888, support = 4.31, residual support = 24.0: HG12 ILE 103 - HN LEU 104 11.111% * 82.0297% (0.97 4.98 29.24) = 82.030% kept QB LYS+ 102 - HN LEU 104 11.111% * 13.5683% (0.49 1.63 0.15) = 13.568% kept HB VAL 41 - HN LEU 104 11.111% * 3.0657% (1.00 0.18 0.02) = 3.066% kept QB LYS+ 66 - HN LEU 104 11.111% * 0.3227% (0.95 0.02 0.02) = 0.323% HB3 PRO 52 - HN LEU 104 11.111% * 0.2607% (0.76 0.02 0.02) = 0.261% HG LEU 123 - HN LEU 104 11.111% * 0.2607% (0.76 0.02 0.02) = 0.261% HG2 PRO 93 - HN LEU 104 11.111% * 0.2477% (0.73 0.02 0.02) = 0.248% QB LYS+ 65 - HN LEU 104 11.111% * 0.1280% (0.38 0.02 0.02) = 0.128% HB2 LEU 71 - HN LEU 104 11.111% * 0.1164% (0.34 0.02 0.02) = 0.116% Peak 1224 (1.41, 8.62, 122.05 ppm): 11 chemical-shift based assignments, quality = 0.839, support = 0.565, residual support = 1.59: HG12 ILE 19 - HN ILE 103 9.091% * 82.0715% (0.87 0.68 1.67) = 82.072% kept HB2 LEU 80 - HN ILE 103 9.091% * 2.7104% (0.98 0.02 0.02) = 2.710% kept HD3 LYS+ 121 - HN ILE 103 9.091% * 2.4799% (0.90 0.02 0.02) = 2.480% kept HB3 LYS+ 74 - HN ILE 103 9.091% * 2.3986% (0.87 0.02 0.02) = 2.399% kept QB ALA 110 - HN ILE 103 9.091% * 2.2142% (0.80 0.02 0.02) = 2.214% kept HG LEU 80 - HN ILE 103 9.091% * 2.1132% (0.76 0.02 0.02) = 2.113% kept QB LEU 98 - HN ILE 103 9.091% * 1.6772% (0.61 0.02 13.09) = 1.677% kept QB ALA 61 - HN ILE 103 9.091% * 1.5655% (0.57 0.02 0.02) = 1.566% kept HB3 LEU 67 - HN ILE 103 9.091% * 1.1368% (0.41 0.02 0.02) = 1.137% kept QB ALA 12 - HN ILE 103 9.091% * 0.9432% (0.34 0.02 0.02) = 0.943% QG LYS+ 66 - HN ILE 103 9.091% * 0.6895% (0.25 0.02 0.02) = 0.690% Peak 1225 (0.73, 8.62, 122.05 ppm): 7 chemical-shift based assignments, quality = 0.896, support = 3.86, residual support = 22.5: QD2 LEU 104 - HN ILE 103 14.286% * 71.1249% (1.00 4.82 29.24) = 71.125% kept QD1 ILE 19 - HN ILE 103 14.286% * 13.2690% (0.97 0.93 1.67) = 13.269% kept QD1 LEU 98 - HN ILE 103 14.286% * 11.3993% (0.31 2.50 13.09) = 11.399% kept QG2 VAL 18 - HN ILE 103 14.286% * 3.8450% (0.57 0.46 0.02) = 3.845% kept QG2 THR 46 - HN ILE 103 14.286% * 0.2027% (0.69 0.02 0.02) = 0.203% QG1 VAL 43 - HN ILE 103 14.286% * 0.1006% (0.34 0.02 0.02) = 0.101% QG1 VAL 41 - HN ILE 103 14.286% * 0.0584% (0.20 0.02 0.02) = 0.058% Peak 1226 (0.58, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.474, support = 5.53, residual support = 144.5: QD1 LEU 104 - HN LEU 104 14.286% * 81.7104% (0.41 6.71 176.85) = 81.710% kept QD1 LEU 63 - HN LEU 104 14.286% * 8.5993% (0.97 0.30 0.25) = 8.599% kept QD2 LEU 63 - HN LEU 104 14.286% * 7.2735% (0.73 0.34 0.25) = 7.274% kept QG2 VAL 41 - HN LEU 104 14.286% * 1.0541% (0.20 0.18 0.02) = 1.054% kept QD1 LEU 73 - HN LEU 104 14.286% * 0.5720% (0.97 0.02 0.20) = 0.572% QD2 LEU 115 - HN LEU 104 14.286% * 0.4072% (0.69 0.02 0.02) = 0.407% QD2 LEU 80 - HN LEU 104 14.286% * 0.3834% (0.65 0.02 0.02) = 0.383% Peak 1227 (0.71, 7.80, 116.22 ppm): 3 chemical-shift based assignments, quality = 0.776, support = 4.42, residual support = 11.7: QD1 LEU 98 - HN ASP- 105 33.333% * 77.9704% (0.95 3.99 7.14) = 77.970% kept QD2 LEU 104 - HN ASP- 105 33.333% * 21.7956% (0.18 6.02 27.93) = 21.796% kept QG2 ILE 19 - HN ASP- 105 33.333% * 0.2340% (0.57 0.02 0.02) = 0.234% Peak 1228 (1.38, 8.97, 118.18 ppm): 15 chemical-shift based assignments, quality = 0.909, support = 2.1, residual support = 54.3: HG3 LYS+ 106 - HN LYS+ 106 6.667% * 49.4746% (0.90 3.31 109.20) = 49.475% kept HB VAL 42 - HN LYS+ 106 6.667% * 23.4091% (1.00 1.41 0.93) = 23.409% kept HB3 LEU 73 - HN LYS+ 106 6.667% * 11.9769% (1.00 0.72 0.39) = 11.977% kept HB2 LYS+ 112 - HN LYS+ 106 6.667% * 6.0617% (0.97 0.38 0.02) = 6.062% kept QB LEU 98 - HN LYS+ 106 6.667% * 2.9783% (0.41 0.43 0.02) = 2.978% kept HG3 LYS+ 102 - HN LYS+ 106 6.667% * 2.3451% (0.99 0.14 0.02) = 2.345% kept HG3 LYS+ 33 - HN LYS+ 106 6.667% * 1.8131% (0.98 0.11 0.02) = 1.813% kept HB3 LYS+ 74 - HN LYS+ 106 6.667% * 0.9797% (0.20 0.30 0.02) = 0.980% HG3 LYS+ 65 - HN LYS+ 106 6.667% * 0.3324% (1.00 0.02 0.02) = 0.332% QB ALA 12 - HN LYS+ 106 6.667% * 0.2288% (0.69 0.02 0.02) = 0.229% HB3 PRO 93 - HN LYS+ 106 6.667% * 0.1136% (0.34 0.02 0.02) = 0.114% QB ALA 84 - HN LYS+ 106 6.667% * 0.1028% (0.31 0.02 0.02) = 0.103% HG LEU 98 - HN LYS+ 106 6.667% * 0.0742% (0.22 0.02 0.02) = 0.074% HD3 LYS+ 121 - HN LYS+ 106 6.667% * 0.0583% (0.18 0.02 0.02) = 0.058% QB ALA 124 - HN LYS+ 106 6.667% * 0.0514% (0.15 0.02 0.02) = 0.051% Peak 1229 (1.08, 8.97, 118.18 ppm): 6 chemical-shift based assignments, quality = 0.517, support = 2.37, residual support = 20.1: QG1 VAL 107 - HN LYS+ 106 16.667% * 93.9645% (0.53 2.52 21.35) = 93.965% kept HD3 LYS+ 112 - HN LYS+ 106 16.667% * 3.0177% (0.15 0.28 0.02) = 3.018% kept QG2 VAL 24 - HN LYS+ 106 16.667% * 1.2320% (0.87 0.02 0.02) = 1.232% kept HG LEU 63 - HN LYS+ 106 16.667% * 1.0313% (0.73 0.02 0.02) = 1.031% kept HG3 LYS+ 112 - HN LYS+ 106 16.667% * 0.4384% (0.31 0.02 0.02) = 0.438% QG1 VAL 24 - HN LYS+ 106 16.667% * 0.3162% (0.22 0.02 0.02) = 0.316% Peak 1230 (0.90, 9.14, 128.89 ppm): 4 chemical-shift based assignments, quality = 0.944, support = 3.99, residual support = 53.4: QG1 VAL 108 - HN VAL 108 25.000% * 92.5140% (0.98 4.26 57.74) = 92.514% kept HB3 LEU 63 - HN VAL 108 25.000% * 7.1602% (0.53 0.61 0.12) = 7.160% kept QD1 LEU 40 - HN VAL 108 25.000% * 0.2154% (0.49 0.02 0.02) = 0.215% QD2 LEU 67 - HN VAL 108 25.000% * 0.1104% (0.25 0.02 0.02) = 0.110% Peak 1231 (0.63, 7.72, 122.85 ppm): 6 chemical-shift based assignments, quality = 0.871, support = 2.3, residual support = 3.73: QG2 ILE 89 - HN ALA 91 16.667% * 79.5723% (1.00 2.64 4.48) = 79.572% kept QG1 VAL 83 - HN ALA 91 16.667% * 12.8712% (0.53 0.81 0.60) = 12.871% kept QG2 ILE 89 - HN TRP 27 16.667% * 4.8739% (0.12 1.31 0.88) = 4.874% kept QG1 VAL 83 - HN TRP 27 16.667% * 1.4789% (0.07 0.75 0.74) = 1.479% kept QD1 LEU 104 - HN TRP 27 16.667% * 1.1106% (0.02 1.93 3.29) = 1.111% kept QD1 LEU 104 - HN ALA 91 16.667% * 0.0931% (0.15 0.02 0.02) = 0.093% Peak 1232 (1.26, 10.11, 128.03 ppm): 10 chemical-shift based assignments, quality = 0.546, support = 3.85, residual support = 21.7: HG3 LYS+ 99 - HN GLU- 100 10.000% * 76.0477% (0.45 4.96 28.49) = 76.048% kept HG3 LYS+ 38 - HN GLU- 100 10.000% * 14.6646% (0.99 0.43 0.26) = 14.665% kept QG2 THR 39 - HN GLU- 100 10.000% * 6.2928% (0.95 0.19 0.02) = 6.293% kept QB ALA 91 - HN GLU- 100 10.000% * 0.6472% (0.95 0.02 0.02) = 0.647% QG2 ILE 56 - HN GLU- 100 10.000% * 0.6136% (0.90 0.02 0.02) = 0.614% QB ALA 34 - HN GLU- 100 10.000% * 0.4968% (0.73 0.02 0.02) = 0.497% HG13 ILE 19 - HN GLU- 100 10.000% * 0.4426% (0.65 0.02 0.02) = 0.443% HG2 LYS+ 74 - HN GLU- 100 10.000% * 0.2813% (0.41 0.02 0.02) = 0.281% HG LEU 71 - HN GLU- 100 10.000% * 0.2568% (0.38 0.02 0.02) = 0.257% QG2 THR 23 - HN GLU- 100 10.000% * 0.2568% (0.38 0.02 0.02) = 0.257% Peak 1233 (1.37, 7.29, 121.74 ppm): 15 chemical-shift based assignments, quality = 0.77, support = 0.997, residual support = 1.86: HG3 LYS+ 33 - HN LYS+ 81 6.667% * 35.4018% (0.80 1.53 4.87) = 35.402% kept HB3 LEU 73 - HN LYS+ 81 6.667% * 23.5850% (0.92 0.89 0.17) = 23.585% kept HB VAL 42 - HN LYS+ 81 6.667% * 14.6349% (0.87 0.59 0.02) = 14.635% kept HG3 LYS+ 65 - HN LYS+ 81 6.667% * 11.6593% (0.87 0.47 0.02) = 11.659% kept HB2 LEU 63 - HN LYS+ 81 6.667% * 6.2090% (0.15 1.40 1.13) = 6.209% kept QB ALA 84 - HN LYS+ 81 6.667% * 5.5385% (0.57 0.34 0.37) = 5.539% kept HG3 LYS+ 106 - HN LYS+ 81 6.667% * 0.5765% (1.00 0.02 0.02) = 0.577% HB2 LYS+ 112 - HN LYS+ 81 6.667% * 0.5651% (0.98 0.02 0.02) = 0.565% HG3 LYS+ 102 - HN LYS+ 81 6.667% * 0.5454% (0.95 0.02 0.02) = 0.545% HB3 PRO 93 - HN LYS+ 81 6.667% * 0.3497% (0.61 0.02 0.02) = 0.350% HG LEU 98 - HN LYS+ 81 6.667% * 0.2585% (0.45 0.02 0.02) = 0.258% QB ALA 12 - HN LYS+ 81 6.667% * 0.2370% (0.41 0.02 0.02) = 0.237% QB ALA 124 - HN LYS+ 81 6.667% * 0.1967% (0.34 0.02 0.02) = 0.197% HB3 ASP- 44 - HN LYS+ 81 6.667% * 0.1284% (0.22 0.02 0.02) = 0.128% QB LEU 98 - HN LYS+ 81 6.667% * 0.1141% (0.20 0.02 0.02) = 0.114% Peak 1234 (0.08, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 4.91, residual support = 156.8: QD1 ILE 89 - HN ILE 89 33.333% * 83.2504% (0.92 5.75 187.93) = 83.250% kept QG2 VAL 83 - HN ILE 89 33.333% * 12.6984% (1.00 0.81 2.59) = 12.698% kept QD2 LEU 31 - HN ILE 89 33.333% * 4.0511% (0.69 0.38 0.02) = 4.051% kept Peak 1235 (1.34, 7.91, 118.70 ppm): 12 chemical-shift based assignments, quality = 0.495, support = 2.38, residual support = 5.72: QB ALA 88 - HN ILE 89 8.333% * 39.4522% (0.34 4.07 5.06) = 39.452% kept QB ALA 84 - HN ILE 89 8.333% * 28.5160% (0.45 2.24 12.88) = 28.516% kept HG2 LYS+ 38 - HN ILE 89 8.333% * 12.9328% (0.69 0.66 0.02) = 12.933% kept HG2 LYS+ 111 - HN ILE 89 8.333% * 8.2944% (0.98 0.30 0.52) = 8.294% kept HG2 LYS+ 99 - HN ILE 89 8.333% * 7.7356% (0.80 0.34 0.02) = 7.736% kept HB2 LEU 31 - HN ILE 89 8.333% * 0.5670% (1.00 0.02 0.02) = 0.567% HB3 LEU 80 - HN ILE 89 8.333% * 0.5570% (0.98 0.02 0.02) = 0.557% HB2 LEU 63 - HN ILE 89 8.333% * 0.5246% (0.92 0.02 0.02) = 0.525% HB3 ASP- 44 - HN ILE 89 8.333% * 0.4747% (0.84 0.02 0.11) = 0.475% QB ALA 124 - HN ILE 89 8.333% * 0.3904% (0.69 0.02 0.02) = 0.390% HG LEU 98 - HN ILE 89 8.333% * 0.3217% (0.57 0.02 0.02) = 0.322% HB3 PRO 93 - HN ILE 89 8.333% * 0.2336% (0.41 0.02 0.02) = 0.234% Peak 1236 (1.25, 8.62, 127.39 ppm): 11 chemical-shift based assignments, quality = 0.59, support = 3.68, residual support = 23.0: QB ALA 91 - HN GLN 90 9.091% * 58.5661% (0.84 2.85 20.24) = 58.566% kept HG12 ILE 89 - HN GLN 90 9.091% * 34.9585% (0.25 5.70 31.87) = 34.958% kept QG2 ILE 56 - HN GLN 90 9.091% * 3.7278% (0.38 0.40 0.79) = 3.728% kept HG13 ILE 19 - HN GLN 90 9.091% * 0.4917% (1.00 0.02 0.02) = 0.492% HG3 LYS+ 99 - HN GLN 90 9.091% * 0.4651% (0.95 0.02 0.02) = 0.465% HG2 LYS+ 74 - HN GLN 90 9.091% * 0.4539% (0.92 0.02 0.02) = 0.454% HG LEU 71 - HN GLN 90 9.091% * 0.4410% (0.90 0.02 0.02) = 0.441% QG2 THR 39 - HN GLN 90 9.091% * 0.4107% (0.84 0.02 0.02) = 0.411% HG3 LYS+ 38 - HN GLN 90 9.091% * 0.2784% (0.57 0.02 0.02) = 0.278% QB ALA 34 - HN GLN 90 9.091% * 0.1095% (0.22 0.02 0.02) = 0.109% HG3 LYS+ 111 - HN GLN 90 9.091% * 0.0973% (0.20 0.02 0.02) = 0.097% Peak 1238 (2.15, 8.62, 127.39 ppm): 7 chemical-shift based assignments, quality = 0.722, support = 5.45, residual support = 78.5: O HB2 GLN 90 - HN GLN 90 14.286% * 99.4917% (0.73 10.0 5.48 78.85) = 99.492% kept QB GLU- 36 - HN GLN 90 14.286% * 0.1367% (1.00 1.0 0.02 0.02) = 0.137% HB3 GLU- 79 - HN GLN 90 14.286% * 0.1343% (0.98 1.0 0.02 0.02) = 0.134% HB3 GLU- 29 - HN GLN 90 14.286% * 0.1229% (0.90 1.0 0.02 0.02) = 0.123% HG3 GLU- 29 - HN GLN 90 14.286% * 0.0721% (0.53 1.0 0.02 0.02) = 0.072% HG3 GLU- 100 - HN GLN 90 14.286% * 0.0211% (0.15 1.0 0.02 0.02) = 0.021% HB2 LYS+ 38 - HN GLN 90 14.286% * 0.0211% (0.15 1.0 0.02 0.02) = 0.021% Peak 1239 (0.77, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.843, support = 3.89, residual support = 19.7: QD2 LEU 73 - HN PHE 72 14.286% * 67.4973% (0.87 5.17 28.73) = 67.497% kept HG LEU 31 - HN PHE 72 14.286% * 18.9245% (0.97 1.30 1.06) = 18.925% kept QD1 ILE 56 - HN PHE 72 14.286% * 11.7053% (0.61 1.28 0.88) = 11.705% kept QG2 THR 46 - HN PHE 72 14.286% * 1.3699% (0.25 0.37 0.02) = 1.370% kept QG1 VAL 41 - HN PHE 72 14.286% * 0.2299% (0.76 0.02 0.02) = 0.230% QG1 VAL 43 - HN PHE 72 14.286% * 0.1703% (0.57 0.02 0.02) = 0.170% QG2 VAL 18 - HN PHE 72 14.286% * 0.1026% (0.34 0.02 0.02) = 0.103% Peak 1240 (0.40, 9.36, 127.59 ppm): 2 chemical-shift based assignments, quality = 0.996, support = 3.15, residual support = 40.5: QB ALA 64 - HN PHE 72 50.000% * 99.5685% (1.00 3.16 40.65) = 99.568% kept QB ALA 47 - HN PHE 72 50.000% * 0.4315% (0.18 0.08 0.02) = 0.432% Peak 1241 (2.00, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.673, support = 2.27, residual support = 5.25: HB ILE 19 - HN LYS+ 74 10.000% * 93.6146% (0.71 2.42 5.61) = 93.615% kept HB2 GLN 17 - HN LYS+ 74 10.000% * 2.6080% (0.43 0.11 0.02) = 2.608% kept QB GLU- 114 - HN LYS+ 74 10.000% * 0.7728% (0.71 0.02 0.02) = 0.773% HG2 PRO 68 - HN LYS+ 74 10.000% * 0.7592% (0.69 0.02 0.02) = 0.759% HB3 GLU- 25 - HN LYS+ 74 10.000% * 0.6202% (0.57 0.02 0.02) = 0.620% QB GLU- 15 - HN LYS+ 74 10.000% * 0.4698% (0.43 0.02 0.02) = 0.470% HB2 LYS+ 111 - HN LYS+ 74 10.000% * 0.4075% (0.37 0.02 0.02) = 0.407% HG3 PRO 58 - HN LYS+ 74 10.000% * 0.2907% (0.27 0.02 0.02) = 0.291% HB2 LEU 115 - HN LYS+ 74 10.000% * 0.2642% (0.24 0.02 0.02) = 0.264% HB3 PRO 68 - HN LYS+ 74 10.000% * 0.1931% (0.18 0.02 0.02) = 0.193% Peak 1242 (0.60, 8.48, 121.30 ppm): 7 chemical-shift based assignments, quality = 0.416, support = 3.6, residual support = 16.9: QD1 LEU 73 - HN LYS+ 74 14.286% * 70.0990% (0.37 4.87 24.09) = 70.099% kept QD1 LEU 104 - HN LYS+ 74 14.286% * 15.3667% (0.71 0.56 0.14) = 15.367% kept QD1 LEU 63 - HN LYS+ 74 14.286% * 11.7830% (0.37 0.82 0.12) = 11.783% kept QG2 ILE 89 - HN LYS+ 74 14.286% * 1.3679% (0.12 0.29 0.02) = 1.368% kept QD2 LEU 80 - HN LYS+ 74 14.286% * 0.4907% (0.64 0.02 0.02) = 0.491% QD2 LEU 115 - HN LYS+ 74 14.286% * 0.4746% (0.61 0.02 0.02) = 0.475% QG1 VAL 83 - HN LYS+ 74 14.286% * 0.4181% (0.54 0.02 0.02) = 0.418% Peak 1243 (1.33, 8.52, 119.25 ppm): 12 chemical-shift based assignments, quality = 0.65, support = 2.55, residual support = 9.24: HG2 LYS+ 111 - HN ASP- 78 8.333% * 41.5233% (0.90 1.81 0.98) = 41.523% kept QG2 THR 77 - HN ASP- 78 8.333% * 38.8155% (0.34 4.45 22.06) = 38.816% kept HB3 LEU 80 - HN ASP- 78 8.333% * 8.9885% (0.69 0.51 3.03) = 8.988% kept HG2 LYS+ 38 - HN ASP- 78 8.333% * 8.4942% (0.98 0.34 0.02) = 8.494% kept HG2 LYS+ 99 - HN ASP- 78 8.333% * 0.5112% (1.00 0.02 0.02) = 0.511% HB2 LEU 31 - HN ASP- 78 8.333% * 0.4270% (0.84 0.02 0.02) = 0.427% QB ALA 88 - HN ASP- 78 8.333% * 0.3712% (0.73 0.02 0.02) = 0.371% HB2 LEU 63 - HN ASP- 78 8.333% * 0.2894% (0.57 0.02 0.02) = 0.289% HB3 ASP- 44 - HN ASP- 78 8.333% * 0.2292% (0.45 0.02 0.02) = 0.229% QB ALA 124 - HN ASP- 78 8.333% * 0.1578% (0.31 0.02 0.02) = 0.158% HG LEU 98 - HN ASP- 78 8.333% * 0.1138% (0.22 0.02 0.02) = 0.114% QB ALA 84 - HN ASP- 78 8.333% * 0.0789% (0.15 0.02 0.02) = 0.079% Peak 1244 (0.36, 8.52, 119.25 ppm): 3 chemical-shift based assignments, quality = 0.936, support = 1.18, residual support = 1.0: HG2 LYS+ 112 - HN ASP- 78 33.333% * 53.4906% (0.92 1.61 1.75) = 53.491% kept QB ALA 47 - HN ASP- 78 33.333% * 24.0110% (0.92 0.72 0.15) = 24.011% kept QG1 VAL 42 - HN ASP- 78 33.333% * 22.4983% (0.98 0.64 0.13) = 22.498% kept Peak 1245 (4.26, 8.52, 119.25 ppm): 10 chemical-shift based assignments, quality = 0.739, support = 3.76, residual support = 19.3: HA GLU- 79 - HN ASP- 78 10.000% * 60.9408% (0.92 3.58 18.53) = 60.941% kept HB THR 77 - HN ASP- 78 10.000% * 36.1059% (0.45 4.37 22.06) = 36.106% kept HA THR 39 - HN ASP- 78 10.000% * 1.5510% (0.97 0.09 0.02) = 1.551% kept HA1 GLY 51 - HN ASP- 78 10.000% * 0.3681% (1.00 0.02 0.02) = 0.368% HA ALA 57 - HN ASP- 78 10.000% * 0.3309% (0.90 0.02 0.02) = 0.331% HA ILE 103 - HN ASP- 78 10.000% * 0.2089% (0.57 0.02 0.02) = 0.209% HA SER 85 - HN ASP- 78 10.000% * 0.1654% (0.45 0.02 0.02) = 0.165% HA ASP- 44 - HN ASP- 78 10.000% * 0.1385% (0.38 0.02 0.02) = 0.138% HA MET 11 - HN ASP- 78 10.000% * 0.1259% (0.34 0.02 0.02) = 0.126% HA SER 117 - HN ASP- 78 10.000% * 0.0646% (0.18 0.02 0.02) = 0.065% Peak 1246 (4.83, 8.52, 119.25 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 4.29, residual support = 36.9: O HA ASP- 78 - HN ASP- 78 20.000% * 99.8154% (1.00 10.0 4.29 37.00) = 99.815% kept HA THR 23 - HN ASP- 78 20.000% * 0.0866% (0.87 1.0 0.02 0.02) = 0.087% HA LEU 80 - HN ASP- 78 20.000% * 0.0486% (0.49 1.0 0.02 3.03) = 0.049% HB THR 23 - HN ASP- 78 20.000% * 0.0340% (0.34 1.0 0.02 0.02) = 0.034% HA ASP- 105 - HN ASP- 78 20.000% * 0.0154% (0.15 1.0 0.02 0.02) = 0.015% Peak 1248 (3.69, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 0.973, support = 7.0, residual support = 132.0: O HA ILE 119 - HN ILE 119 8.333% * 50.1903% (1.00 10.0 8.10 209.90) = 50.190% kept O HA THR 118 - HN ILE 119 8.333% * 48.4371% (0.97 10.0 6.02 55.05) = 48.437% kept HA ILE 119 - HN CYS 21 8.333% * 1.1730% (0.32 1.0 1.48 0.65) = 1.173% kept HB2 TRP 49 - HN ILE 119 8.333% * 0.0497% (0.99 1.0 0.02 0.38) = 0.050% HA ALA 84 - HN ILE 119 8.333% * 0.0450% (0.90 1.0 0.02 0.02) = 0.045% HA2 GLY 109 - HN ILE 119 8.333% * 0.0364% (0.73 1.0 0.02 0.02) = 0.036% HB2 TRP 49 - HN CYS 21 8.333% * 0.0157% (0.31 1.0 0.02 0.02) = 0.016% HA THR 118 - HN CYS 21 8.333% * 0.0153% (0.30 1.0 0.02 0.02) = 0.015% HA ALA 84 - HN CYS 21 8.333% * 0.0142% (0.28 1.0 0.02 0.02) = 0.014% HA2 GLY 109 - HN CYS 21 8.333% * 0.0115% (0.23 1.0 0.02 0.02) = 0.012% HA VAL 75 - HN ILE 119 8.333% * 0.0088% (0.18 1.0 0.02 0.02) = 0.009% HA VAL 75 - HN CYS 21 8.333% * 0.0028% (0.06 1.0 0.02 1.81) = 0.003% Peak 1249 (3.82, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.617, support = 4.14, residual support = 18.2: HB2 CYS 53 - HN ARG+ 54 8.333% * 71.4182% (0.72 5.18 25.26) = 71.418% kept HD3 PRO 52 - HN ARG+ 54 8.333% * 12.0419% (0.26 2.40 1.04) = 12.042% kept HD2 PRO 58 - HN ARG+ 54 8.333% * 6.6385% (0.87 0.40 0.02) = 6.638% kept HB2 CYS 53 - HN ASP- 62 8.333% * 3.7469% (0.14 1.45 1.31) = 3.747% kept HA VAL 83 - HN ASP- 62 8.333% * 3.5878% (0.15 1.22 0.02) = 3.588% kept HD3 PRO 52 - HN ASP- 62 8.333% * 1.6869% (0.05 1.80 1.77) = 1.687% kept HA VAL 83 - HN ARG+ 54 8.333% * 0.3132% (0.82 0.02 0.02) = 0.313% HA GLU- 100 - HN ARG+ 54 8.333% * 0.3016% (0.79 0.02 0.02) = 0.302% HA GLN 30 - HN ARG+ 54 8.333% * 0.1232% (0.32 0.02 0.02) = 0.123% HD2 PRO 58 - HN ASP- 62 8.333% * 0.0624% (0.16 0.02 0.02) = 0.062% HA GLU- 100 - HN ASP- 62 8.333% * 0.0564% (0.15 0.02 0.02) = 0.056% HA GLN 30 - HN ASP- 62 8.333% * 0.0230% (0.06 0.02 0.02) = 0.023% Peak 1250 (0.76, 7.72, 117.18 ppm): 8 chemical-shift based assignments, quality = 0.874, support = 0.806, residual support = 0.449: QG1 VAL 41 - HN ALA 61 12.500% * 30.7096% (0.92 1.04 0.71) = 30.710% kept QG2 VAL 18 - HN ALA 61 12.500% * 30.6460% (0.95 1.01 0.72) = 30.646% kept QG1 VAL 43 - HN ALA 61 12.500% * 17.7814% (1.00 0.56 0.02) = 17.781% kept QG2 THR 46 - HN ALA 61 12.500% * 9.2144% (0.87 0.33 0.02) = 9.214% kept HG LEU 31 - HN ALA 61 12.500% * 6.9400% (0.38 0.58 0.02) = 6.940% kept QD1 ILE 19 - HN ALA 61 12.500% * 2.3038% (0.53 0.14 0.02) = 2.304% kept QD2 LEU 73 - HN ALA 61 12.500% * 2.1639% (0.25 0.27 0.02) = 2.164% kept QD2 LEU 104 - HN ALA 61 12.500% * 0.2408% (0.38 0.02 0.02) = 0.241% Peak 1251 (2.15, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.887, support = 3.31, residual support = 16.4: QB GLU- 36 - HN ASN 35 16.667% * 45.1068% (0.92 4.89 33.91) = 45.107% kept HB3 GLU- 29 - HN ASN 35 16.667% * 23.8096% (0.99 2.41 2.91) = 23.810% kept HB3 GLU- 79 - HN ASN 35 16.667% * 14.8584% (0.87 1.72 0.29) = 14.858% kept HG3 GLU- 29 - HN ASN 35 16.667% * 13.5519% (0.73 1.87 2.91) = 13.552% kept HB2 LYS+ 38 - HN ASN 35 16.667% * 2.4942% (0.28 0.90 0.02) = 2.494% kept HB2 GLN 90 - HN ASN 35 16.667% * 0.1791% (0.90 0.02 0.02) = 0.179% Peak 1252 (2.30, 8.48, 122.27 ppm): 10 chemical-shift based assignments, quality = 0.683, support = 2.93, residual support = 39.3: O QB MET 11 - HN MET 11 10.000% * 99.3665% (0.69 10.0 2.95 39.57) = 99.366% kept HG3 GLU- 36 - HN MET 11 10.000% * 0.1255% (0.87 1.0 0.02 0.02) = 0.125% HG2 MET 92 - HN MET 11 10.000% * 0.1255% (0.87 1.0 0.02 0.02) = 0.125% QG GLU- 114 - HN MET 11 10.000% * 0.1158% (0.80 1.0 0.02 0.02) = 0.116% HB2 GLU- 79 - HN MET 11 10.000% * 0.1050% (0.73 1.0 0.02 0.02) = 0.105% HG2 PRO 52 - HN MET 11 10.000% * 0.0493% (0.34 1.0 0.02 0.02) = 0.049% QG GLU- 15 - HN MET 11 10.000% * 0.0361% (0.25 1.0 0.02 0.02) = 0.036% HG3 GLU- 25 - HN MET 11 10.000% * 0.0286% (0.20 1.0 0.02 0.02) = 0.029% HB2 ASP- 44 - HN MET 11 10.000% * 0.0253% (0.18 1.0 0.02 0.02) = 0.025% QG GLU- 14 - HN MET 11 10.000% * 0.0223% (0.15 1.0 0.02 0.11) = 0.022% Peak 1253 (2.08, 8.48, 122.27 ppm): 8 chemical-shift based assignments, quality = 0.909, support = 2.82, residual support = 33.9: HG2 MET 11 - HN MET 11 12.500% * 85.7462% (0.92 3.22 39.57) = 85.746% kept HB2 GLU- 14 - HN MET 11 12.500% * 12.4247% (0.95 0.46 0.11) = 12.425% kept HG2 PRO 58 - HN MET 11 12.500% * 0.5655% (0.98 0.02 0.02) = 0.565% HG3 PRO 52 - HN MET 11 12.500% * 0.5655% (0.98 0.02 0.02) = 0.565% HB2 PRO 68 - HN MET 11 12.500% * 0.2808% (0.49 0.02 0.02) = 0.281% QB GLN 32 - HN MET 11 12.500% * 0.1604% (0.28 0.02 0.02) = 0.160% HB VAL 24 - HN MET 11 12.500% * 0.1284% (0.22 0.02 0.02) = 0.128% HB2 PRO 93 - HN MET 11 12.500% * 0.1284% (0.22 0.02 0.02) = 0.128% Peak 1254 (1.91, 8.48, 122.27 ppm): 8 chemical-shift based assignments, quality = 0.886, support = 2.74, residual support = 33.7: HG3 MET 11 - HN MET 11 12.500% * 85.1092% (0.92 3.16 39.57) = 85.109% kept HB3 PRO 58 - HN MET 11 12.500% * 7.5835% (0.69 0.38 0.02) = 7.583% kept HB3 GLU- 14 - HN MET 11 12.500% * 6.3580% (0.76 0.29 0.11) = 6.358% kept HB2 MET 92 - HN MET 11 12.500% * 0.2838% (0.49 0.02 0.02) = 0.284% HB3 MET 96 - HN MET 11 12.500% * 0.2614% (0.45 0.02 0.02) = 0.261% HB3 GLN 30 - HN MET 11 12.500% * 0.1989% (0.34 0.02 0.02) = 0.199% HB3 LYS+ 38 - HN MET 11 12.500% * 0.1154% (0.20 0.02 0.02) = 0.115% HB2 LEU 40 - HN MET 11 12.500% * 0.0900% (0.15 0.02 0.02) = 0.090% Peak 1255 (1.55, 8.48, 122.27 ppm): 7 chemical-shift based assignments, quality = 0.653, support = 0.0453, residual support = 0.02: HD3 LYS+ 74 - HN MET 11 14.286% * 37.4894% (0.53 0.09 0.02) = 37.489% kept HG2 LYS+ 33 - HN MET 11 14.286% * 16.2921% (1.00 0.02 0.02) = 16.292% kept QG LYS+ 81 - HN MET 11 14.286% * 13.6083% (0.84 0.02 0.02) = 13.608% kept HG2 LYS+ 106 - HN MET 11 14.286% * 12.4509% (0.76 0.02 0.02) = 12.451% kept HB3 LYS+ 111 - HN MET 11 14.286% * 7.9302% (0.49 0.02 0.02) = 7.930% kept HB3 LYS+ 121 - HN MET 11 14.286% * 6.1146% (0.38 0.02 0.02) = 6.115% kept HG LEU 104 - HN MET 11 14.286% * 6.1146% (0.38 0.02 0.02) = 6.115% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 1256 (2.08, 8.37, 125.10 ppm): 8 chemical-shift based assignments, quality = 0.712, support = 3.27, residual support = 10.1: HG2 MET 11 - HN ALA 12 12.500% * 94.0738% (0.72 3.47 10.70) = 94.074% kept HB2 GLU- 14 - HN ALA 12 12.500% * 2.4417% (0.72 0.09 0.02) = 2.442% kept HG2 PRO 58 - HN ALA 12 12.500% * 2.4108% (0.71 0.09 0.02) = 2.411% kept HG3 PRO 52 - HN ALA 12 12.500% * 0.5316% (0.71 0.02 0.02) = 0.532% HB2 PRO 93 - HN ALA 12 12.500% * 0.2230% (0.30 0.02 0.02) = 0.223% HB2 PRO 68 - HN ALA 12 12.500% * 0.1508% (0.20 0.02 0.02) = 0.151% HB2 ARG+ 54 - HN ALA 12 12.500% * 0.0950% (0.13 0.02 0.02) = 0.095% HB VAL 108 - HN ALA 12 12.500% * 0.0734% (0.10 0.02 0.02) = 0.073% Peak 1257 (1.39, 8.37, 125.10 ppm): 13 chemical-shift based assignments, quality = 0.677, support = 2.15, residual support = 11.1: O QB ALA 12 - HN ALA 12 7.692% * 97.4681% (0.68 10.0 2.20 11.43) = 97.468% kept HG3 LYS+ 33 - HN ALA 12 7.692% * 1.8353% (0.68 1.0 0.38 0.02) = 1.835% kept HG3 LYS+ 65 - HN ALA 12 7.692% * 0.0924% (0.65 1.0 0.02 0.02) = 0.092% HB VAL 42 - HN ALA 12 7.692% * 0.0924% (0.65 1.0 0.02 0.02) = 0.092% HB3 LEU 73 - HN ALA 12 7.692% * 0.0861% (0.60 1.0 0.02 0.02) = 0.086% HG3 LYS+ 102 - HN ALA 12 7.692% * 0.0825% (0.58 1.0 0.02 0.02) = 0.083% HB2 LYS+ 112 - HN ALA 12 7.692% * 0.0748% (0.52 1.0 0.02 0.02) = 0.075% QB LEU 98 - HN ALA 12 7.692% * 0.0748% (0.52 1.0 0.02 0.02) = 0.075% HG3 LYS+ 106 - HN ALA 12 7.692% * 0.0625% (0.44 1.0 0.02 0.02) = 0.062% HB3 LYS+ 74 - HN ALA 12 7.692% * 0.0462% (0.32 1.0 0.02 0.02) = 0.046% HD3 LYS+ 121 - HN ALA 12 7.692% * 0.0424% (0.30 1.0 0.02 0.02) = 0.042% HB2 LEU 80 - HN ALA 12 7.692% * 0.0286% (0.20 1.0 0.02 0.02) = 0.029% HB3 PRO 93 - HN ALA 12 7.692% * 0.0139% (0.10 1.0 0.02 0.02) = 0.014% Peak 1258 (1.39, 8.24, 114.58 ppm): 13 chemical-shift based assignments, quality = 0.875, support = 1.61, residual support = 4.12: QB ALA 12 - HN SER 13 7.692% * 91.5018% (0.95 1.75 4.50) = 91.502% kept HG3 LYS+ 33 - HN SER 13 7.692% * 1.0430% (0.95 0.02 0.02) = 1.043% kept HG3 LYS+ 65 - HN SER 13 7.692% * 0.9889% (0.90 0.02 0.02) = 0.989% HB VAL 42 - HN SER 13 7.692% * 0.9889% (0.90 0.02 0.02) = 0.989% HB3 LEU 73 - HN SER 13 7.692% * 0.9210% (0.84 0.02 0.02) = 0.921% HG3 LYS+ 102 - HN SER 13 7.692% * 0.8829% (0.80 0.02 0.02) = 0.883% HB2 LYS+ 112 - HN SER 13 7.692% * 0.8007% (0.73 0.02 0.02) = 0.801% QB LEU 98 - HN SER 13 7.692% * 0.8007% (0.73 0.02 0.02) = 0.801% HG3 LYS+ 106 - HN SER 13 7.692% * 0.6688% (0.61 0.02 0.02) = 0.669% HB3 LYS+ 74 - HN SER 13 7.692% * 0.4943% (0.45 0.02 0.02) = 0.494% HD3 LYS+ 121 - HN SER 13 7.692% * 0.4533% (0.41 0.02 0.02) = 0.453% HB2 LEU 80 - HN SER 13 7.692% * 0.3066% (0.28 0.02 0.02) = 0.307% HB3 PRO 93 - HN SER 13 7.692% * 0.1492% (0.14 0.02 0.02) = 0.149% Peak 1259 (3.88, 8.32, 122.30 ppm): 6 chemical-shift based assignments, quality = 0.451, support = 2.32, residual support = 5.82: QB SER 13 - HN GLU- 14 16.667% * 95.5042% (0.45 2.43 6.10) = 95.504% kept HB THR 118 - HN GLU- 14 16.667% * 1.2136% (0.70 0.02 0.02) = 1.214% kept HA ILE 89 - HN GLU- 14 16.667% * 1.0159% (0.58 0.02 0.02) = 1.016% kept HB3 SER 37 - HN GLU- 14 16.667% * 1.0159% (0.58 0.02 0.02) = 1.016% kept HB THR 39 - HN GLU- 14 16.667% * 0.8355% (0.48 0.02 0.02) = 0.835% HB3 SER 82 - HN GLU- 14 16.667% * 0.4149% (0.24 0.02 0.02) = 0.415% Peak 1260 (2.26, 8.32, 122.30 ppm): 10 chemical-shift based assignments, quality = 0.495, support = 2.95, residual support = 26.4: QG GLU- 14 - HN GLU- 14 10.000% * 70.5133% (0.53 3.71 36.54) = 70.513% kept QG GLU- 15 - HN GLU- 14 10.000% * 21.8560% (0.42 1.45 3.02) = 21.856% kept HB2 GLU- 29 - HN GLU- 14 10.000% * 5.3892% (0.51 0.30 0.02) = 5.389% kept HG12 ILE 119 - HN GLU- 14 10.000% * 0.4934% (0.69 0.02 0.02) = 0.493% QG GLN 90 - HN GLU- 14 10.000% * 0.4464% (0.62 0.02 0.02) = 0.446% HB3 PHE 72 - HN GLU- 14 10.000% * 0.4158% (0.58 0.02 0.02) = 0.416% HB2 ASP- 44 - HN GLU- 14 10.000% * 0.3615% (0.51 0.02 0.02) = 0.361% HG3 MET 92 - HN GLU- 14 10.000% * 0.3019% (0.42 0.02 0.02) = 0.302% HB2 ASP- 105 - HN GLU- 14 10.000% * 0.1241% (0.17 0.02 0.02) = 0.124% QB MET 11 - HN GLU- 14 10.000% * 0.0985% (0.14 0.02 0.11) = 0.099% Peak 1261 (2.08, 8.32, 122.30 ppm): 8 chemical-shift based assignments, quality = 0.693, support = 3.65, residual support = 36.4: O HB2 GLU- 14 - HN GLU- 14 12.500% * 99.6047% (0.70 10.0 3.67 36.54) = 99.605% kept HG2 MET 11 - HN GLU- 14 12.500% * 0.0998% (0.70 1.0 0.02 0.11) = 0.100% HG2 PRO 58 - HN GLU- 14 12.500% * 0.0978% (0.68 1.0 0.02 0.02) = 0.098% HG3 PRO 52 - HN GLU- 14 12.500% * 0.0978% (0.68 1.0 0.02 0.02) = 0.098% HB2 PRO 93 - HN GLU- 14 12.500% * 0.0410% (0.29 1.0 0.02 0.02) = 0.041% HB2 PRO 68 - HN GLU- 14 12.500% * 0.0278% (0.19 1.0 0.02 0.02) = 0.028% HB2 ARG+ 54 - HN GLU- 14 12.500% * 0.0175% (0.12 1.0 0.02 0.02) = 0.017% HB VAL 108 - HN GLU- 14 12.500% * 0.0135% (0.09 1.0 0.02 0.02) = 0.014% Peak 1262 (1.93, 8.32, 122.30 ppm): 5 chemical-shift based assignments, quality = 0.623, support = 3.66, residual support = 36.4: O HB3 GLU- 14 - HN GLU- 14 20.000% * 99.6986% (0.62 10.0 3.67 36.54) = 99.699% kept HB3 MET 96 - HN GLU- 14 20.000% * 0.1109% (0.70 1.0 0.02 0.02) = 0.111% HB2 LEU 40 - HN GLU- 14 20.000% * 0.0850% (0.53 1.0 0.02 0.02) = 0.085% HG3 MET 11 - HN GLU- 14 20.000% * 0.0807% (0.51 1.0 0.02 0.11) = 0.081% HB3 ARG+ 54 - HN GLU- 14 20.000% * 0.0247% (0.16 1.0 0.02 0.02) = 0.025% Peak 1263 (2.20, 7.69, 115.83 ppm): 7 chemical-shift based assignments, quality = 0.987, support = 4.93, residual support = 63.7: QG GLN 17 - HN GLN 17 14.286% * 91.6007% (1.00 5.35 69.47) = 91.601% kept HB VAL 70 - HN GLN 17 14.286% * 6.6392% (0.98 0.40 0.24) = 6.639% kept HB2 MET 96 - HN GLN 17 14.286% * 1.1884% (0.65 0.11 0.02) = 1.188% kept HB2 GLU- 25 - HN GLN 17 14.286% * 0.3399% (0.99 0.02 0.02) = 0.340% HB2 LYS+ 38 - HN GLN 17 14.286% * 0.0954% (0.28 0.02 0.02) = 0.095% HG2 GLU- 100 - HN GLN 17 14.286% * 0.0764% (0.22 0.02 0.02) = 0.076% HB3 ASP- 76 - HN GLN 17 14.286% * 0.0601% (0.18 0.02 0.02) = 0.060% Peak 1264 (2.01, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.918, support = 5.23, residual support = 64.8: O HB2 GLN 17 - HN GLN 17 11.111% * 93.2664% (0.92 10.0 5.52 69.47) = 93.266% kept QB GLU- 15 - HN GLN 17 11.111% * 6.2236% (0.92 1.0 1.33 0.14) = 6.224% kept HB3 GLU- 25 - HN GLN 17 11.111% * 0.1008% (1.00 1.0 0.02 0.02) = 0.101% HB2 LYS+ 111 - HN GLN 17 11.111% * 0.0876% (0.87 1.0 0.02 0.02) = 0.088% QB GLU- 114 - HN GLN 17 11.111% * 0.0876% (0.87 1.0 0.02 0.02) = 0.088% HB ILE 19 - HN GLN 17 11.111% * 0.0809% (0.80 1.0 0.02 0.02) = 0.081% HG2 PRO 68 - HN GLN 17 11.111% * 0.0734% (0.73 1.0 0.02 0.02) = 0.073% HB3 PRO 68 - HN GLN 17 11.111% * 0.0572% (0.57 1.0 0.02 0.02) = 0.057% HG3 GLN 30 - HN GLN 17 11.111% * 0.0225% (0.22 1.0 0.02 0.02) = 0.022% Peak 1265 (1.79, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.974, support = 4.95, residual support = 68.4: O HB3 GLN 17 - HN GLN 17 11.111% * 98.4070% (0.98 10.0 5.02 69.47) = 98.407% kept QB LYS+ 65 - HN GLN 17 11.111% * 1.3003% (0.73 1.0 0.36 0.02) = 1.300% kept HB2 LEU 71 - HN GLN 17 11.111% * 0.0767% (0.76 1.0 0.02 0.02) = 0.077% QB LYS+ 102 - HN GLN 17 11.111% * 0.0609% (0.61 1.0 0.02 0.02) = 0.061% HB2 LYS+ 99 - HN GLN 17 11.111% * 0.0377% (0.38 1.0 0.02 0.02) = 0.038% HG2 PRO 93 - HN GLN 17 11.111% * 0.0377% (0.38 1.0 0.02 0.02) = 0.038% QD LYS+ 81 - HN GLN 17 11.111% * 0.0342% (0.34 1.0 0.02 0.02) = 0.034% HB VAL 43 - HN GLN 17 11.111% * 0.0279% (0.28 1.0 0.02 0.02) = 0.028% QB LYS+ 66 - HN GLN 17 11.111% * 0.0176% (0.18 1.0 0.02 0.02) = 0.018% Peak 1266 (2.01, 8.66, 110.73 ppm): 12 chemical-shift based assignments, quality = 0.95, support = 2.34, residual support = 9.84: HB2 GLN 17 - HN GLY 16 8.333% * 56.6239% (0.98 2.75 14.98) = 56.624% kept QB GLU- 15 - HN GLY 16 8.333% * 39.9663% (0.98 1.94 3.40) = 39.966% kept HB ILE 19 - HN GLY 16 8.333% * 1.4115% (0.55 0.12 0.02) = 1.412% kept HB2 LYS+ 111 - HN GLY 16 8.333% * 0.4079% (0.97 0.02 0.02) = 0.408% HB3 GLU- 25 - HN GLY 16 8.333% * 0.3893% (0.92 0.02 0.02) = 0.389% HB3 PRO 68 - HN GLY 16 8.333% * 0.3295% (0.78 0.02 0.02) = 0.330% QB GLU- 114 - HN GLY 16 8.333% * 0.2662% (0.63 0.02 0.02) = 0.266% HG2 PRO 68 - HN GLY 16 8.333% * 0.2003% (0.47 0.02 0.02) = 0.200% HG3 GLN 30 - HN GLY 16 8.333% * 0.1692% (0.40 0.02 0.02) = 0.169% HB3 GLU- 100 - HN GLY 16 8.333% * 0.0916% (0.22 0.02 0.02) = 0.092% HB ILE 119 - HN GLY 16 8.333% * 0.0721% (0.17 0.02 0.02) = 0.072% HB2 GLN 30 - HN GLY 16 8.333% * 0.0721% (0.17 0.02 0.02) = 0.072% Peak 1267 (2.19, 8.27, 122.56 ppm): 6 chemical-shift based assignments, quality = 0.679, support = 5.41, residual support = 40.6: QG GLN 17 - HN VAL 18 16.667% * 94.4742% (0.70 5.70 42.97) = 94.474% kept HB2 MET 96 - HN VAL 18 16.667% * 3.1768% (0.24 0.56 0.29) = 3.177% kept HB VAL 70 - HN VAL 18 16.667% * 1.5404% (0.62 0.10 0.26) = 1.540% kept HB2 GLU- 25 - HN VAL 18 16.667% * 0.3812% (0.81 0.02 0.02) = 0.381% HB2 LYS+ 38 - HN VAL 18 16.667% * 0.3135% (0.66 0.02 0.02) = 0.314% HG3 GLU- 29 - HN VAL 18 16.667% * 0.1138% (0.24 0.02 0.02) = 0.114% Peak 1268 (1.97, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.668, support = 4.9, residual support = 60.6: O HB VAL 18 - HN VAL 18 12.500% * 93.6052% (0.70 10.0 4.99 63.58) = 93.605% kept HB ILE 19 - HN VAL 18 12.500% * 5.7646% (0.21 1.0 4.02 19.51) = 5.765% kept HG2 PRO 68 - HN VAL 18 12.500% * 0.1870% (0.27 1.0 0.10 0.02) = 0.187% HB2 LEU 67 - HN VAL 18 12.500% * 0.1219% (0.91 1.0 0.02 0.02) = 0.122% HB2 LEU 115 - HN VAL 18 12.500% * 0.1219% (0.91 1.0 0.02 0.02) = 0.122% HG3 PRO 58 - HN VAL 18 12.500% * 0.1190% (0.89 1.0 0.02 0.02) = 0.119% HB3 ARG+ 54 - HN VAL 18 12.500% * 0.0578% (0.43 1.0 0.02 0.02) = 0.058% QB GLU- 114 - HN VAL 18 12.500% * 0.0226% (0.17 1.0 0.02 0.02) = 0.023% Peak 1269 (1.81, 8.27, 122.56 ppm): 10 chemical-shift based assignments, quality = 0.423, support = 4.1, residual support = 32.6: HB3 GLN 17 - HN VAL 18 10.000% * 75.8984% (0.33 5.33 42.97) = 75.898% kept QB LYS+ 65 - HN VAL 18 10.000% * 12.3239% (0.87 0.33 0.02) = 12.324% kept HB2 LEU 71 - HN VAL 18 10.000% * 3.4788% (0.84 0.10 0.10) = 3.479% kept QB LYS+ 66 - HN VAL 18 10.000% * 3.0251% (0.81 0.09 0.42) = 3.025% kept HG12 ILE 103 - HN VAL 18 10.000% * 2.6854% (0.47 0.13 0.02) = 2.685% kept HG2 PRO 93 - HN VAL 18 10.000% * 0.8271% (0.96 0.02 0.02) = 0.827% QB LYS+ 102 - HN VAL 18 10.000% * 0.8053% (0.93 0.02 0.11) = 0.805% HB VAL 41 - HN VAL 18 10.000% * 0.5398% (0.62 0.02 0.11) = 0.540% HG LEU 123 - HN VAL 18 10.000% * 0.2081% (0.24 0.02 0.02) = 0.208% HB3 PRO 52 - HN VAL 18 10.000% * 0.2081% (0.24 0.02 0.02) = 0.208% Peak 1270 (0.76, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.804, support = 4.49, residual support = 49.6: QG2 VAL 18 - HN VAL 18 12.500% * 70.3419% (0.91 5.20 63.58) = 70.342% kept QD1 ILE 19 - HN VAL 18 12.500% * 24.8101% (0.51 3.30 19.51) = 24.810% kept QG1 VAL 41 - HN VAL 18 12.500% * 4.0293% (0.89 0.31 0.11) = 4.029% kept QG1 VAL 43 - HN VAL 18 12.500% * 0.2851% (0.96 0.02 0.02) = 0.285% QG2 THR 46 - HN VAL 18 12.500% * 0.2479% (0.84 0.02 0.71) = 0.248% QD2 LEU 104 - HN VAL 18 12.500% * 0.1072% (0.36 0.02 0.02) = 0.107% HG LEU 31 - HN VAL 18 12.500% * 0.1072% (0.36 0.02 0.02) = 0.107% QD2 LEU 73 - HN VAL 18 12.500% * 0.0713% (0.24 0.02 0.20) = 0.071% Peak 1271 (0.41, 8.27, 122.56 ppm): 2 chemical-shift based assignments, quality = 0.836, support = 2.17, residual support = 6.4: QB ALA 64 - HN VAL 18 50.000% * 99.8565% (0.84 2.17 6.41) = 99.857% kept QD1 LEU 115 - HN VAL 18 50.000% * 0.1435% (0.13 0.02 0.02) = 0.143% Peak 1272 (7.24, 8.20, 120.98 ppm): 15 chemical-shift based assignments, quality = 0.473, support = 2.45, residual support = 8.3: HN PHE 59 - HN PHE 60 6.667% * 39.8798% (0.44 4.19 12.76) = 39.880% kept QE PHE 59 - HN PHE 60 6.667% * 15.5260% (0.28 2.55 12.76) = 15.526% kept HN PHE 59 - HN GLU- 15 6.667% * 15.2884% (0.95 0.75 0.88) = 15.288% kept QE PHE 59 - HN GLU- 15 6.667% * 7.2409% (0.61 0.55 0.88) = 7.241% kept QE PHE 59 - HN THR 118 6.667% * 6.9094% (0.16 2.00 8.11) = 6.909% kept HH2 TRP 87 - HN GLU- 15 6.667% * 4.2266% (0.73 0.27 0.02) = 4.227% kept HN PHE 59 - HN THR 118 6.667% * 4.1489% (0.25 0.77 8.11) = 4.149% kept HN HIS 122 - HN THR 118 6.667% * 3.1521% (0.21 0.69 4.16) = 3.152% kept HH2 TRP 87 - HN THR 118 6.667% * 2.8450% (0.19 0.69 0.02) = 2.845% kept HN HIS 122 - HN GLU- 15 6.667% * 0.3451% (0.80 0.02 0.02) = 0.345% HN HIS 122 - HN PHE 60 6.667% * 0.1611% (0.37 0.02 0.02) = 0.161% HH2 TRP 87 - HN PHE 60 6.667% * 0.1461% (0.34 0.02 0.35) = 0.146% HN LYS+ 66 - HN GLU- 15 6.667% * 0.0755% (0.18 0.02 0.02) = 0.075% HN LYS+ 66 - HN PHE 60 6.667% * 0.0352% (0.08 0.02 0.38) = 0.035% HN LYS+ 66 - HN THR 118 6.667% * 0.0199% (0.05 0.02 0.02) = 0.020% Peak 1273 (7.72, 8.20, 120.98 ppm): 18 chemical-shift based assignments, quality = 0.653, support = 3.35, residual support = 16.8: HN ALA 61 - HN PHE 60 5.556% * 54.5674% (0.47 5.02 29.94) = 54.567% kept HN ALA 61 - HN GLU- 15 5.556% * 36.1564% (1.00 1.55 1.17) = 36.156% kept HD1 TRP 87 - HN PHE 60 5.556% * 2.4240% (0.08 1.27 0.35) = 2.424% kept HN ALA 91 - HN GLU- 15 5.556% * 1.8367% (0.99 0.08 0.02) = 1.837% kept HN THR 39 - HN PHE 60 5.556% * 1.7392% (0.09 0.81 0.46) = 1.739% kept HE3 TRP 87 - HN GLU- 15 5.556% * 1.6854% (0.87 0.08 0.02) = 1.685% kept HN TRP 27 - HN GLU- 15 5.556% * 0.3560% (0.76 0.02 0.02) = 0.356% HN ALA 91 - HN PHE 60 5.556% * 0.2155% (0.46 0.02 0.02) = 0.215% HE3 TRP 87 - HN PHE 60 5.556% * 0.1886% (0.40 0.02 0.35) = 0.189% HN TRP 27 - HN PHE 60 5.556% * 0.1661% (0.36 0.02 0.02) = 0.166% HN ALA 61 - HN THR 118 5.556% * 0.1229% (0.26 0.02 0.02) = 0.123% HN ALA 91 - HN THR 118 5.556% * 0.1218% (0.26 0.02 0.02) = 0.122% HE3 TRP 87 - HN THR 118 5.556% * 0.1066% (0.23 0.02 0.02) = 0.107% HN TRP 27 - HN THR 118 5.556% * 0.0939% (0.20 0.02 0.43) = 0.094% HN THR 39 - HN GLU- 15 5.556% * 0.0922% (0.20 0.02 0.02) = 0.092% HD1 TRP 87 - HN GLU- 15 5.556% * 0.0816% (0.18 0.02 0.02) = 0.082% HN THR 39 - HN THR 118 5.556% * 0.0243% (0.05 0.02 0.02) = 0.024% HD1 TRP 87 - HN THR 118 5.556% * 0.0215% (0.05 0.02 0.02) = 0.022% Peak 1274 (2.97, 8.20, 120.98 ppm): 15 chemical-shift based assignments, quality = 0.51, support = 4.28, residual support = 59.2: O HB3 PHE 60 - HN PHE 60 6.667% * 89.9672% (0.47 10.0 4.66 65.74) = 89.967% kept HB3 PHE 60 - HN GLU- 15 6.667% * 8.9907% (1.00 1.0 0.93 0.14) = 8.991% kept HB3 PHE 60 - HN THR 118 6.667% * 0.3055% (0.26 1.0 0.12 0.12) = 0.305% QE LYS+ 106 - HN GLU- 15 6.667% * 0.1824% (0.95 1.0 0.02 0.02) = 0.182% HB2 PHE 97 - HN GLU- 15 6.667% * 0.1014% (0.53 1.0 0.02 0.02) = 0.101% HB3 TRP 27 - HN GLU- 15 6.667% * 0.0938% (0.49 1.0 0.02 0.02) = 0.094% QE LYS+ 106 - HN PHE 60 6.667% * 0.0851% (0.44 1.0 0.02 0.02) = 0.085% QE LYS+ 106 - HN THR 118 6.667% * 0.0481% (0.25 1.0 0.02 2.66) = 0.048% HB2 ASN 35 - HN GLU- 15 6.667% * 0.0481% (0.25 1.0 0.02 0.02) = 0.048% HB2 PHE 97 - HN PHE 60 6.667% * 0.0473% (0.25 1.0 0.02 0.02) = 0.047% HB3 TRP 27 - HN PHE 60 6.667% * 0.0438% (0.23 1.0 0.02 0.02) = 0.044% HB2 PHE 97 - HN THR 118 6.667% * 0.0267% (0.14 1.0 0.02 1.53) = 0.027% HB3 TRP 27 - HN THR 118 6.667% * 0.0247% (0.13 1.0 0.02 0.43) = 0.025% HB2 ASN 35 - HN PHE 60 6.667% * 0.0224% (0.12 1.0 0.02 0.02) = 0.022% HB2 ASN 35 - HN THR 118 6.667% * 0.0127% (0.07 1.0 0.02 0.02) = 0.013% Peak 1275 (3.15, 8.20, 120.98 ppm): 6 chemical-shift based assignments, quality = 0.496, support = 2.92, residual support = 9.19: HB3 PHE 59 - HN PHE 60 16.667% * 66.9954% (0.39 4.01 12.76) = 66.995% kept HB3 PHE 59 - HN GLU- 15 16.667% * 26.8300% (0.84 0.75 0.88) = 26.830% kept HB3 PHE 59 - HN THR 118 16.667% * 4.9877% (0.22 0.53 8.11) = 4.988% kept HB3 TRP 49 - HN GLU- 15 16.667% * 0.6859% (0.80 0.02 0.02) = 0.686% HB3 TRP 49 - HN PHE 60 16.667% * 0.3201% (0.37 0.02 0.02) = 0.320% HB3 TRP 49 - HN THR 118 16.667% * 0.1809% (0.21 0.02 1.04) = 0.181% Peak 1276 (3.37, 8.20, 120.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1277 (8.66, 8.17, 120.70 ppm): 6 chemical-shift based assignments, quality = 0.209, support = 1.83, residual support = 2.51: T HN SER 117 - HN THR 118 16.667% * 70.7178% (0.17 10.00 2.41 3.54) = 70.718% kept T HN SER 117 - HN PHE 60 16.667% * 25.2713% (0.30 10.00 0.39 0.02) = 25.271% kept HN GLY 16 - HN PHE 60 16.667% * 3.8068% (0.34 1.00 0.53 0.02) = 3.807% kept HN SER 82 - HN PHE 60 16.667% * 0.0808% (0.19 1.00 0.02 0.02) = 0.081% HN GLY 16 - HN THR 118 16.667% * 0.0787% (0.19 1.00 0.02 0.02) = 0.079% HN SER 82 - HN THR 118 16.667% * 0.0446% (0.11 1.00 0.02 0.02) = 0.045% Peak 1278 (0.24, 8.17, 120.70 ppm): 2 chemical-shift based assignments, quality = 0.146, support = 3.31, residual support = 24.7: QG2 THR 118 - HN THR 118 50.000% * 83.9236% (0.13 3.87 29.36) = 83.924% kept QG2 THR 118 - HN PHE 60 50.000% * 16.0764% (0.23 0.41 0.12) = 16.076% kept Peak 1279 (3.90, 8.17, 120.70 ppm): 6 chemical-shift based assignments, quality = 0.183, support = 4.16, residual support = 56.9: O HA PHE 60 - HN PHE 60 16.667% * 78.2166% (0.22 10.0 4.66 65.74) = 78.217% kept O HB THR 118 - HN THR 118 16.667% * 18.5642% (0.05 10.0 2.54 29.36) = 18.564% kept QB SER 117 - HN THR 118 16.667% * 1.4158% (0.03 1.0 2.75 3.54) = 1.416% kept HB THR 118 - HN PHE 60 16.667% * 1.1662% (0.09 1.0 0.69 0.12) = 1.166% kept QB SER 117 - HN PHE 60 16.667% * 0.3778% (0.05 1.0 0.41 0.02) = 0.378% HA PHE 60 - HN THR 118 16.667% * 0.2595% (0.12 1.0 0.12 0.12) = 0.260% Peak 1280 (3.69, 8.17, 120.70 ppm): 14 chemical-shift based assignments, quality = 0.148, support = 3.3, residual support = 31.9: O HA THR 118 - HN THR 118 7.143% * 76.2765% (0.14 10.0 3.39 29.36) = 76.276% kept HA ILE 119 - HN THR 118 7.143% * 17.2339% (0.17 1.0 3.85 55.05) = 17.234% kept HD3 PRO 58 - HN PHE 60 7.143% * 2.5092% (0.06 1.0 1.59 0.10) = 2.509% kept HA ILE 119 - HN PHE 60 7.143% * 1.7809% (0.30 1.0 0.22 0.02) = 1.781% kept HA THR 118 - HN PHE 60 7.143% * 1.1407% (0.26 1.0 0.17 0.12) = 1.141% kept HA ALA 84 - HN PHE 60 7.143% * 0.5114% (0.22 1.0 0.09 0.02) = 0.511% HB2 TRP 49 - HN PHE 60 7.143% * 0.1510% (0.28 1.0 0.02 0.02) = 0.151% HB2 TRP 49 - HN THR 118 7.143% * 0.0834% (0.16 1.0 0.02 1.04) = 0.083% HA2 GLY 109 - HN PHE 60 7.143% * 0.0810% (0.15 1.0 0.02 0.02) = 0.081% HA VAL 75 - HN PHE 60 7.143% * 0.0678% (0.13 1.0 0.02 0.02) = 0.068% HA ALA 84 - HN THR 118 7.143% * 0.0646% (0.12 1.0 0.02 0.02) = 0.065% HA2 GLY 109 - HN THR 118 7.143% * 0.0447% (0.08 1.0 0.02 0.02) = 0.045% HA VAL 75 - HN THR 118 7.143% * 0.0375% (0.07 1.0 0.02 0.02) = 0.037% HD3 PRO 58 - HN THR 118 7.143% * 0.0175% (0.03 1.0 0.02 0.02) = 0.017% Peak 1282 (4.35, 8.18, 120.93 ppm): 18 chemical-shift based assignments, quality = 0.961, support = 3.78, residual support = 12.2: O HA PHE 59 - HN PHE 60 5.556% * 94.2163% (0.99 10.0 3.93 12.76) = 94.216% kept HA PHE 59 - HN GLU- 15 5.556% * 3.5382% (0.39 1.0 1.89 0.88) = 3.538% kept HA PHE 59 - HN THR 118 5.556% * 1.8667% (0.80 1.0 0.49 8.11) = 1.867% kept HA ASP- 113 - HN PHE 60 5.556% * 0.0573% (0.60 1.0 0.02 0.02) = 0.057% HA TRP 87 - HN PHE 60 5.556% * 0.0573% (0.60 1.0 0.02 0.35) = 0.057% HA ASP- 113 - HN THR 118 5.556% * 0.0462% (0.48 1.0 0.02 0.02) = 0.046% HA TRP 87 - HN THR 118 5.556% * 0.0462% (0.48 1.0 0.02 0.02) = 0.046% HA LYS+ 99 - HN PHE 60 5.556% * 0.0263% (0.28 1.0 0.02 0.02) = 0.026% HA ASP- 113 - HN GLU- 15 5.556% * 0.0228% (0.24 1.0 0.02 0.02) = 0.023% HA TRP 87 - HN GLU- 15 5.556% * 0.0228% (0.24 1.0 0.02 0.02) = 0.023% HA LYS+ 99 - HN THR 118 5.556% * 0.0212% (0.22 1.0 0.02 0.02) = 0.021% HA ASN 35 - HN PHE 60 5.556% * 0.0165% (0.17 1.0 0.02 0.02) = 0.017% HA ILE 56 - HN PHE 60 5.556% * 0.0146% (0.15 1.0 0.02 1.00) = 0.015% HA ASN 35 - HN THR 118 5.556% * 0.0133% (0.14 1.0 0.02 0.02) = 0.013% HA ILE 56 - HN THR 118 5.556% * 0.0117% (0.12 1.0 0.02 0.02) = 0.012% HA LYS+ 99 - HN GLU- 15 5.556% * 0.0104% (0.11 1.0 0.02 0.02) = 0.010% HA ASN 35 - HN GLU- 15 5.556% * 0.0066% (0.07 1.0 0.02 0.02) = 0.007% HA ILE 56 - HN GLU- 15 5.556% * 0.0058% (0.06 1.0 0.02 0.02) = 0.006% Peak 1283 (3.91, 8.18, 120.93 ppm): 15 chemical-shift based assignments, quality = 0.903, support = 4.43, residual support = 60.5: O HA PHE 60 - HN PHE 60 6.667% * 91.8233% (0.96 10.0 4.66 65.74) = 91.823% kept QB SER 117 - HN THR 118 6.667% * 4.7245% (0.36 1.0 2.75 3.54) = 4.724% kept HA PHE 60 - HN GLU- 15 6.667% * 2.0149% (0.38 1.0 1.10 0.14) = 2.015% kept QB SER 117 - HN PHE 60 6.667% * 0.8639% (0.44 1.0 0.41 0.02) = 0.864% HA PHE 60 - HN THR 118 6.667% * 0.4447% (0.77 1.0 0.12 0.12) = 0.445% HA2 GLY 51 - HN PHE 60 6.667% * 0.0212% (0.22 1.0 0.02 0.02) = 0.021% HA2 GLY 51 - HN THR 118 6.667% * 0.0171% (0.18 1.0 0.02 0.02) = 0.017% QB SER 117 - HN GLU- 15 6.667% * 0.0170% (0.18 1.0 0.02 0.02) = 0.017% HA LYS+ 121 - HN PHE 60 6.667% * 0.0167% (0.17 1.0 0.02 0.64) = 0.017% HA LYS+ 121 - HN THR 118 6.667% * 0.0134% (0.14 1.0 0.02 3.05) = 0.013% HB THR 94 - HN PHE 60 6.667% * 0.0129% (0.13 1.0 0.02 0.02) = 0.013% HB THR 94 - HN THR 118 6.667% * 0.0104% (0.11 1.0 0.02 0.02) = 0.010% HA2 GLY 51 - HN GLU- 15 6.667% * 0.0084% (0.09 1.0 0.02 0.02) = 0.008% HA LYS+ 121 - HN GLU- 15 6.667% * 0.0066% (0.07 1.0 0.02 0.02) = 0.007% HB THR 94 - HN GLU- 15 6.667% * 0.0051% (0.05 1.0 0.02 0.02) = 0.005% Peak 1286 (2.26, 8.18, 120.93 ppm): 30 chemical-shift based assignments, quality = 0.654, support = 2.46, residual support = 27.2: HG12 ILE 119 - HN THR 118 3.333% * 47.5307% (0.72 3.98 55.05) = 47.531% kept QG GLU- 14 - HN GLU- 15 3.333% * 12.4535% (0.36 2.05 3.02) = 12.453% kept QG GLU- 15 - HN GLU- 15 3.333% * 11.2169% (0.32 2.13 4.67) = 11.217% kept HB2 ASP- 44 - HN PHE 60 3.333% * 4.9715% (0.89 0.34 0.68) = 4.972% kept HG12 ILE 119 - HN PHE 60 3.333% * 4.6112% (0.89 0.31 0.02) = 4.611% kept HB3 PHE 72 - HN PHE 60 3.333% * 4.3286% (0.96 0.27 2.09) = 4.329% kept QG GLU- 14 - HN PHE 60 3.333% * 4.1006% (0.91 0.27 0.10) = 4.101% kept QG GLU- 14 - HN THR 118 3.333% * 3.6288% (0.74 0.30 0.02) = 3.629% kept QG GLN 90 - HN THR 118 3.333% * 2.1212% (0.79 0.16 0.02) = 2.121% kept QG GLN 90 - HN PHE 60 3.333% * 1.5034% (0.98 0.09 0.02) = 1.503% kept QG GLU- 15 - HN PHE 60 3.333% * 1.3007% (0.79 0.10 0.14) = 1.301% kept HB3 PHE 72 - HN THR 118 3.333% * 0.2572% (0.77 0.02 0.02) = 0.257% HB2 ASP- 44 - HN THR 118 3.333% * 0.2390% (0.72 0.02 0.02) = 0.239% QG GLU- 15 - HN THR 118 3.333% * 0.2134% (0.64 0.02 0.02) = 0.213% HB2 GLU- 29 - HN PHE 60 3.333% * 0.1740% (0.52 0.02 0.02) = 0.174% HB2 GLU- 29 - HN THR 118 3.333% * 0.1402% (0.42 0.02 0.02) = 0.140% HG3 MET 92 - HN PHE 60 3.333% * 0.1359% (0.41 0.02 0.02) = 0.136% QG GLN 90 - HN GLU- 15 3.333% * 0.1303% (0.39 0.02 0.02) = 0.130% HB3 PHE 72 - HN GLU- 15 3.333% * 0.1269% (0.38 0.02 0.02) = 0.127% HG12 ILE 119 - HN GLU- 15 3.333% * 0.1179% (0.35 0.02 0.02) = 0.118% HB2 ASP- 44 - HN GLU- 15 3.333% * 0.1179% (0.35 0.02 0.02) = 0.118% QB MET 11 - HN PHE 60 3.333% * 0.1128% (0.34 0.02 0.02) = 0.113% HG3 MET 92 - HN THR 118 3.333% * 0.1096% (0.33 0.02 0.02) = 0.110% QB MET 11 - HN THR 118 3.333% * 0.0909% (0.27 0.02 0.02) = 0.091% HB2 GLU- 29 - HN GLU- 15 3.333% * 0.0692% (0.21 0.02 0.02) = 0.069% HG3 MET 92 - HN GLU- 15 3.333% * 0.0541% (0.16 0.02 0.02) = 0.054% QB MET 11 - HN GLU- 15 3.333% * 0.0449% (0.13 0.02 0.02) = 0.045% HB2 ASP- 105 - HN PHE 60 3.333% * 0.0448% (0.13 0.02 0.02) = 0.045% HB2 ASP- 105 - HN THR 118 3.333% * 0.0361% (0.11 0.02 3.11) = 0.036% HB2 ASP- 105 - HN GLU- 15 3.333% * 0.0178% (0.05 0.02 0.02) = 0.018% Peak 1287 (1.99, 8.18, 120.93 ppm): 30 chemical-shift based assignments, quality = 0.515, support = 0.631, residual support = 1.19: HG3 PRO 58 - HN PHE 60 3.333% * 28.2548% (0.89 1.0 0.79 0.10) = 28.255% kept O QB GLU- 15 - HN GLU- 15 3.333% * 24.3824% (0.06 10.0 1.00 4.67) = 24.382% kept HB2 LEU 115 - HN THR 118 3.333% * 12.4221% (0.69 1.0 0.45 0.14) = 12.422% kept QB GLU- 114 - HN THR 118 3.333% * 10.9163% (0.48 1.0 0.56 0.02) = 10.916% kept HB2 LEU 115 - HN PHE 60 3.333% * 7.0458% (0.86 1.0 0.20 0.02) = 7.046% kept HG3 PRO 58 - HN GLU- 15 3.333% * 5.1463% (0.35 1.0 0.36 0.02) = 5.146% kept HG3 PRO 58 - HN THR 118 3.333% * 3.4513% (0.72 1.0 0.12 0.02) = 3.451% kept HB3 GLU- 25 - HN THR 118 3.333% * 2.8024% (0.22 1.0 0.31 0.02) = 2.802% kept HG2 PRO 68 - HN PHE 60 3.333% * 0.6073% (0.76 1.0 0.02 0.02) = 0.607% HB ILE 19 - HN PHE 60 3.333% * 0.5459% (0.68 1.0 0.02 0.02) = 0.546% HG2 PRO 68 - HN THR 118 3.333% * 0.4894% (0.61 1.0 0.02 0.02) = 0.489% QB GLU- 114 - HN PHE 60 3.333% * 0.4820% (0.60 1.0 0.02 0.02) = 0.482% HB ILE 19 - HN THR 118 3.333% * 0.4399% (0.55 1.0 0.02 0.02) = 0.440% HB2 LEU 67 - HN PHE 60 3.333% * 0.3868% (0.48 1.0 0.02 0.02) = 0.387% HB2 LEU 67 - HN THR 118 3.333% * 0.3117% (0.39 1.0 0.02 0.02) = 0.312% HB2 LEU 115 - HN GLU- 15 3.333% * 0.2742% (0.34 1.0 0.02 0.02) = 0.274% HG2 PRO 68 - HN GLU- 15 3.333% * 0.2415% (0.30 1.0 0.02 0.02) = 0.242% HB3 GLU- 25 - HN PHE 60 3.333% * 0.2210% (0.28 1.0 0.02 0.02) = 0.221% HB ILE 19 - HN GLU- 15 3.333% * 0.2171% (0.27 1.0 0.02 0.02) = 0.217% HB VAL 18 - HN PHE 60 3.333% * 0.1982% (0.25 1.0 0.02 0.52) = 0.198% QB GLU- 114 - HN GLU- 15 3.333% * 0.1917% (0.24 1.0 0.02 0.02) = 0.192% HB VAL 18 - HN THR 118 3.333% * 0.1597% (0.20 1.0 0.02 0.02) = 0.160% HB2 LEU 67 - HN GLU- 15 3.333% * 0.1538% (0.19 1.0 0.02 0.02) = 0.154% QB GLU- 15 - HN PHE 60 3.333% * 0.1226% (0.15 1.0 0.02 0.14) = 0.123% HB2 GLN 17 - HN PHE 60 3.333% * 0.1226% (0.15 1.0 0.02 0.02) = 0.123% QB GLU- 15 - HN THR 118 3.333% * 0.0988% (0.12 1.0 0.02 0.02) = 0.099% HB2 GLN 17 - HN THR 118 3.333% * 0.0988% (0.12 1.0 0.02 0.02) = 0.099% HB3 GLU- 25 - HN GLU- 15 3.333% * 0.0879% (0.11 1.0 0.02 0.02) = 0.088% HB VAL 18 - HN GLU- 15 3.333% * 0.0788% (0.10 1.0 0.02 0.02) = 0.079% HB2 GLN 17 - HN GLU- 15 3.333% * 0.0488% (0.06 1.0 0.02 0.14) = 0.049% Peak 1288 (1.69, 8.20, 120.98 ppm): 30 chemical-shift based assignments, quality = 0.48, support = 0.538, residual support = 0.335: QG1 ILE 56 - HN PHE 60 3.333% * 30.4653% (0.09 1.66 1.00) = 30.465% kept HB2 LEU 123 - HN GLU- 15 3.333% * 15.1351% (0.80 0.10 0.02) = 15.135% kept HG3 PRO 93 - HN GLU- 15 3.333% * 12.0490% (0.76 0.08 0.02) = 12.049% kept HB3 MET 92 - HN GLU- 15 3.333% * 3.9633% (1.00 0.02 0.02) = 3.963% kept HD2 LYS+ 111 - HN GLU- 15 3.333% * 3.8848% (0.98 0.02 0.02) = 3.885% kept HB2 LEU 73 - HN GLU- 15 3.333% * 3.8248% (0.97 0.02 0.02) = 3.825% kept QD LYS+ 106 - HN GLU- 15 3.333% * 3.3104% (0.84 0.02 0.02) = 3.310% kept QD LYS+ 99 - HN GLU- 15 3.333% * 3.1735% (0.80 0.02 0.02) = 3.174% kept QD LYS+ 102 - HN GLU- 15 3.333% * 2.2438% (0.57 0.02 0.02) = 2.244% kept HB3 MET 92 - HN PHE 60 3.333% * 1.8497% (0.47 0.02 0.02) = 1.850% kept HD2 LYS+ 111 - HN PHE 60 3.333% * 1.8131% (0.46 0.02 0.02) = 1.813% kept HB2 LEU 73 - HN PHE 60 3.333% * 1.7851% (0.45 0.02 0.92) = 1.785% kept QD LYS+ 106 - HN PHE 60 3.333% * 1.5450% (0.39 0.02 0.02) = 1.545% kept HB2 LEU 123 - HN PHE 60 3.333% * 1.4811% (0.37 0.02 0.02) = 1.481% kept QD LYS+ 99 - HN PHE 60 3.333% * 1.4811% (0.37 0.02 0.02) = 1.481% kept HG3 PRO 93 - HN PHE 60 3.333% * 1.4136% (0.36 0.02 0.02) = 1.414% kept QD LYS+ 102 - HN PHE 60 3.333% * 1.0472% (0.26 0.02 0.02) = 1.047% kept HB3 MET 92 - HN THR 118 3.333% * 1.0452% (0.26 0.02 0.02) = 1.045% kept HD2 LYS+ 111 - HN THR 118 3.333% * 1.0246% (0.26 0.02 0.02) = 1.025% kept HB2 LEU 73 - HN THR 118 3.333% * 1.0087% (0.25 0.02 0.02) = 1.009% kept QD LYS+ 38 - HN GLU- 15 3.333% * 0.8824% (0.22 0.02 0.02) = 0.882% QD LYS+ 106 - HN THR 118 3.333% * 0.8731% (0.22 0.02 2.66) = 0.873% QD LYS+ 99 - HN THR 118 3.333% * 0.8370% (0.21 0.02 0.02) = 0.837% HB2 LEU 123 - HN THR 118 3.333% * 0.8370% (0.21 0.02 0.11) = 0.837% HG3 PRO 93 - HN THR 118 3.333% * 0.7988% (0.20 0.02 0.02) = 0.799% QG1 ILE 56 - HN GLU- 15 3.333% * 0.7843% (0.20 0.02 0.02) = 0.784% QD LYS+ 102 - HN THR 118 3.333% * 0.5918% (0.15 0.02 0.02) = 0.592% QD LYS+ 38 - HN PHE 60 3.333% * 0.4118% (0.10 0.02 0.02) = 0.412% QD LYS+ 38 - HN THR 118 3.333% * 0.2327% (0.06 0.02 0.02) = 0.233% QG1 ILE 56 - HN THR 118 3.333% * 0.2069% (0.05 0.02 0.02) = 0.207% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 1289 (1.41, 8.20, 120.98 ppm): 33 chemical-shift based assignments, quality = 0.353, support = 1.5, residual support = 16.0: QB ALA 61 - HN PHE 60 3.030% * 52.2088% (0.25 2.54 29.94) = 52.209% kept QB ALA 61 - HN GLU- 15 3.030% * 27.1549% (0.53 0.62 1.17) = 27.155% kept HB2 LEU 80 - HN GLU- 15 3.030% * 1.6570% (0.99 0.02 0.02) = 1.657% kept HD3 LYS+ 121 - HN GLU- 15 3.030% * 1.5432% (0.92 0.02 0.02) = 1.543% kept HB3 LYS+ 74 - HN GLU- 15 3.030% * 1.4993% (0.90 0.02 0.02) = 1.499% kept HG12 ILE 19 - HN GLU- 15 3.030% * 1.3964% (0.84 0.02 0.02) = 1.396% kept QB ALA 110 - HN GLU- 15 3.030% * 1.2776% (0.76 0.02 0.02) = 1.278% kept HG LEU 80 - HN GLU- 15 3.030% * 1.2140% (0.73 0.02 0.02) = 1.214% kept QB LEU 98 - HN GLU- 15 3.030% * 1.0815% (0.65 0.02 0.02) = 1.081% kept QG LYS+ 66 - HN PHE 60 3.030% * 1.0309% (0.10 0.12 0.38) = 1.031% kept HB2 LEU 80 - HN PHE 60 3.030% * 0.7733% (0.46 0.02 0.02) = 0.773% HD3 LYS+ 121 - HN PHE 60 3.030% * 0.7202% (0.43 0.02 0.64) = 0.720% HB3 LYS+ 74 - HN PHE 60 3.030% * 0.6997% (0.42 0.02 0.02) = 0.700% HG12 ILE 19 - HN PHE 60 3.030% * 0.6517% (0.39 0.02 0.02) = 0.652% QB ALA 12 - HN GLU- 15 3.030% * 0.6274% (0.38 0.02 0.02) = 0.627% HB3 LEU 67 - HN GLU- 15 3.030% * 0.6274% (0.38 0.02 0.02) = 0.627% QB ALA 110 - HN PHE 60 3.030% * 0.5963% (0.36 0.02 0.02) = 0.596% HG LEU 80 - HN PHE 60 3.030% * 0.5666% (0.34 0.02 0.02) = 0.567% QB LEU 98 - HN PHE 60 3.030% * 0.5047% (0.30 0.02 0.02) = 0.505% HB2 LEU 80 - HN THR 118 3.030% * 0.4370% (0.26 0.02 0.02) = 0.437% HD3 LYS+ 121 - HN THR 118 3.030% * 0.4070% (0.24 0.02 3.05) = 0.407% HB3 LYS+ 74 - HN THR 118 3.030% * 0.3954% (0.24 0.02 0.02) = 0.395% QG LYS+ 66 - HN GLU- 15 3.030% * 0.3722% (0.22 0.02 0.02) = 0.372% HG12 ILE 19 - HN THR 118 3.030% * 0.3683% (0.22 0.02 0.02) = 0.368% QB ALA 110 - HN THR 118 3.030% * 0.3370% (0.20 0.02 0.02) = 0.337% HG LEU 80 - HN THR 118 3.030% * 0.3202% (0.19 0.02 0.02) = 0.320% QB ALA 12 - HN PHE 60 3.030% * 0.2928% (0.18 0.02 0.02) = 0.293% HB3 LEU 67 - HN PHE 60 3.030% * 0.2928% (0.18 0.02 0.02) = 0.293% QB LEU 98 - HN THR 118 3.030% * 0.2852% (0.17 0.02 0.02) = 0.285% QB ALA 61 - HN THR 118 3.030% * 0.2320% (0.14 0.02 0.02) = 0.232% QB ALA 12 - HN THR 118 3.030% * 0.1655% (0.10 0.02 0.02) = 0.165% HB3 LEU 67 - HN THR 118 3.030% * 0.1655% (0.10 0.02 0.02) = 0.165% QG LYS+ 66 - HN THR 118 3.030% * 0.0982% (0.06 0.02 0.02) = 0.098% Peak 1291 (1.28, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.87, support = 3.09, residual support = 16.8: O QB ALA 34 - HN ALA 34 7.143% * 93.0755% (0.89 10.0 3.26 18.06) = 93.075% kept QB ALA 34 - HN LEU 80 7.143% * 4.0610% (0.80 1.0 0.97 0.02) = 4.061% kept QG2 THR 77 - HN LEU 80 7.143% * 1.1931% (0.20 1.0 1.15 0.31) = 1.193% kept QG2 THR 77 - HN ALA 34 7.143% * 1.1196% (0.22 1.0 0.97 0.02) = 1.120% kept QG2 THR 23 - HN ALA 34 7.143% * 0.1029% (0.99 1.0 0.02 0.02) = 0.103% QG2 THR 23 - HN LEU 80 7.143% * 0.0921% (0.89 1.0 0.02 2.42) = 0.092% QG2 ILE 56 - HN ALA 34 7.143% * 0.0754% (0.72 1.0 0.02 0.02) = 0.075% QG2 ILE 56 - HN LEU 80 7.143% * 0.0675% (0.65 1.0 0.02 0.02) = 0.067% HG3 LYS+ 38 - HN ALA 34 7.143% * 0.0546% (0.52 1.0 0.02 0.02) = 0.055% HG3 LYS+ 38 - HN LEU 80 7.143% * 0.0489% (0.47 1.0 0.02 0.02) = 0.049% QB ALA 91 - HN ALA 34 7.143% * 0.0289% (0.28 1.0 0.02 0.02) = 0.029% QG2 THR 39 - HN ALA 34 7.143% * 0.0289% (0.28 1.0 0.02 1.79) = 0.029% QB ALA 91 - HN LEU 80 7.143% * 0.0258% (0.25 1.0 0.02 0.02) = 0.026% QG2 THR 39 - HN LEU 80 7.143% * 0.0258% (0.25 1.0 0.02 0.02) = 0.026% Peak 1292 (4.12, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.549, support = 2.64, residual support = 13.2: O HA ALA 34 - HN ALA 34 5.556% * 57.5507% (0.56 10.0 3.09 18.06) = 57.551% kept HA LYS+ 81 - HN LEU 80 5.556% * 11.0485% (0.47 1.0 4.61 23.00) = 11.049% kept HA LEU 115 - HN ALA 34 5.556% * 5.8386% (0.72 1.0 1.58 2.18) = 5.839% kept HA ASN 28 - HN ALA 34 5.556% * 4.5358% (0.76 1.0 1.17 0.02) = 4.536% kept HA LEU 115 - HN LEU 80 5.556% * 4.3691% (0.65 1.0 1.32 0.72) = 4.369% kept HA LYS+ 81 - HN ALA 34 5.556% * 3.4586% (0.52 1.0 1.29 1.42) = 3.459% kept HA ASN 28 - HN LEU 80 5.556% * 3.0756% (0.68 1.0 0.88 0.38) = 3.076% kept HA GLU- 36 - HN ALA 34 5.556% * 2.9591% (0.41 1.0 1.42 0.02) = 2.959% kept HA ALA 34 - HN LEU 80 5.556% * 2.1790% (0.51 1.0 0.85 0.02) = 2.179% kept HA GLU- 114 - HN ALA 34 5.556% * 1.6649% (0.25 1.0 1.31 0.02) = 1.665% kept HA ALA 124 - HN ALA 34 5.556% * 0.9230% (0.92 1.0 0.20 0.02) = 0.923% HA GLU- 114 - HN LEU 80 5.556% * 0.9062% (0.22 1.0 0.80 0.02) = 0.906% HA GLU- 36 - HN LEU 80 5.556% * 0.8721% (0.37 1.0 0.47 0.02) = 0.872% HA ALA 124 - HN LEU 80 5.556% * 0.3576% (0.82 1.0 0.09 0.02) = 0.358% HA ARG+ 54 - HN ALA 34 5.556% * 0.0996% (0.98 1.0 0.02 0.02) = 0.100% HA ARG+ 54 - HN LEU 80 5.556% * 0.0892% (0.88 1.0 0.02 0.02) = 0.089% HA1 GLY 101 - HN ALA 34 5.556% * 0.0382% (0.37 1.0 0.02 0.02) = 0.038% HA1 GLY 101 - HN LEU 80 5.556% * 0.0342% (0.34 1.0 0.02 0.02) = 0.034% Peak 1293 (4.00, 8.08, 121.56 ppm): 22 chemical-shift based assignments, quality = 0.939, support = 4.69, residual support = 12.1: O HA LYS+ 33 - HN ALA 34 4.545% * 60.6070% (0.99 10.0 6.12 19.46) = 60.607% kept HA GLU- 29 - HN ALA 34 4.545% * 13.4900% (0.99 1.0 4.45 1.97) = 13.490% kept HB2 SER 82 - HN ALA 34 4.545% * 5.0291% (0.94 1.0 1.74 0.15) = 5.029% kept HA VAL 18 - HN ALA 34 4.545% * 4.3563% (0.98 1.0 1.45 0.02) = 4.356% kept HA GLU- 29 - HN LEU 80 4.545% * 3.8341% (0.89 1.0 1.41 0.12) = 3.834% kept HA LYS+ 33 - HN LEU 80 4.545% * 3.6592% (0.89 1.0 1.35 1.35) = 3.659% kept HA GLN 32 - HN ALA 34 4.545% * 2.9387% (0.34 1.0 2.82 0.17) = 2.939% kept HA GLN 116 - HN LEU 80 4.545% * 1.9887% (0.72 1.0 0.91 0.85) = 1.989% kept HA GLN 116 - HN ALA 34 4.545% * 1.3879% (0.80 1.0 0.57 0.02) = 1.388% kept HB2 SER 82 - HN LEU 80 4.545% * 1.3506% (0.85 1.0 0.52 0.17) = 1.351% kept HA GLN 32 - HN LEU 80 4.545% * 1.0548% (0.30 1.0 1.13 0.02) = 1.055% kept HA VAL 18 - HN LEU 80 4.545% * 0.0537% (0.88 1.0 0.02 0.02) = 0.054% HA VAL 70 - HN ALA 34 4.545% * 0.0490% (0.80 1.0 0.02 0.02) = 0.049% HA VAL 70 - HN LEU 80 4.545% * 0.0439% (0.72 1.0 0.02 0.02) = 0.044% HA SER 48 - HN ALA 34 4.545% * 0.0371% (0.61 1.0 0.02 0.02) = 0.037% HA SER 48 - HN LEU 80 4.545% * 0.0332% (0.54 1.0 0.02 0.02) = 0.033% HA ALA 88 - HN ALA 34 4.545% * 0.0229% (0.37 1.0 0.02 0.02) = 0.023% HA ALA 88 - HN LEU 80 4.545% * 0.0206% (0.34 1.0 0.02 0.02) = 0.021% HD2 PRO 52 - HN ALA 34 4.545% * 0.0121% (0.20 1.0 0.02 0.02) = 0.012% HD2 PRO 52 - HN LEU 80 4.545% * 0.0108% (0.18 1.0 0.02 0.12) = 0.011% HB2 SER 37 - HN ALA 34 4.545% * 0.0107% (0.17 1.0 0.02 0.02) = 0.011% HB2 SER 37 - HN LEU 80 4.545% * 0.0096% (0.16 1.0 0.02 0.02) = 0.010% Peak 1294 (1.37, 8.08, 121.56 ppm): 30 chemical-shift based assignments, quality = 0.705, support = 2.95, residual support = 9.91: HG3 LYS+ 33 - HN ALA 34 3.333% * 49.4422% (0.76 4.84 19.46) = 49.442% kept HG3 LYS+ 33 - HN LEU 80 3.333% * 19.0473% (0.68 2.08 1.35) = 19.047% kept QB ALA 84 - HN ALA 34 3.333% * 6.2573% (0.61 0.77 0.10) = 6.257% kept HB VAL 42 - HN LEU 80 3.333% * 5.5164% (0.75 0.55 0.02) = 5.516% kept HB3 LEU 73 - HN LEU 80 3.333% * 5.0015% (0.80 0.47 0.02) = 5.001% kept HG3 LYS+ 106 - HN LEU 80 3.333% * 4.4863% (0.89 0.38 0.02) = 4.486% kept QB ALA 12 - HN ALA 34 3.333% * 3.2176% (0.37 0.64 0.50) = 3.218% kept HG3 LYS+ 106 - HN ALA 34 3.333% * 2.4726% (1.00 0.19 0.02) = 2.473% kept HB2 LEU 63 - HN LEU 80 3.333% * 1.4569% (0.16 0.70 0.31) = 1.457% kept HB2 LYS+ 112 - HN ALA 34 3.333% * 0.2577% (0.96 0.02 0.02) = 0.258% HG3 LYS+ 102 - HN ALA 34 3.333% * 0.2465% (0.92 0.02 0.02) = 0.247% HB3 LEU 73 - HN ALA 34 3.333% * 0.2395% (0.89 0.02 0.02) = 0.240% HB2 LYS+ 112 - HN LEU 80 3.333% * 0.2309% (0.86 0.02 0.02) = 0.231% HG3 LYS+ 65 - HN ALA 34 3.333% * 0.2231% (0.83 0.02 0.02) = 0.223% HB VAL 42 - HN ALA 34 3.333% * 0.2231% (0.83 0.02 0.02) = 0.223% HG3 LYS+ 102 - HN LEU 80 3.333% * 0.2208% (0.82 0.02 0.02) = 0.221% HG3 LYS+ 65 - HN LEU 80 3.333% * 0.1998% (0.75 0.02 0.02) = 0.200% HB3 PRO 93 - HN ALA 34 3.333% * 0.1728% (0.65 0.02 0.02) = 0.173% HB3 PRO 93 - HN LEU 80 3.333% * 0.1547% (0.58 0.02 0.02) = 0.155% QB ALA 84 - HN LEU 80 3.333% * 0.1451% (0.54 0.02 0.02) = 0.145% HG LEU 98 - HN ALA 34 3.333% * 0.1300% (0.49 0.02 0.02) = 0.130% HG LEU 98 - HN LEU 80 3.333% * 0.1164% (0.44 0.02 0.02) = 0.116% QB ALA 124 - HN ALA 34 3.333% * 0.1002% (0.37 0.02 0.02) = 0.100% QB ALA 12 - HN LEU 80 3.333% * 0.0898% (0.34 0.02 0.02) = 0.090% QB ALA 124 - HN LEU 80 3.333% * 0.0898% (0.34 0.02 0.02) = 0.090% HB3 ASP- 44 - HN ALA 34 3.333% * 0.0666% (0.25 0.02 0.02) = 0.067% HB3 ASP- 44 - HN LEU 80 3.333% * 0.0596% (0.22 0.02 0.02) = 0.060% QB LEU 98 - HN ALA 34 3.333% * 0.0468% (0.17 0.02 0.02) = 0.047% HB2 LEU 63 - HN ALA 34 3.333% * 0.0468% (0.17 0.02 0.02) = 0.047% QB LEU 98 - HN LEU 80 3.333% * 0.0419% (0.16 0.02 0.02) = 0.042% Peak 1295 (1.87, 8.08, 121.56 ppm): 26 chemical-shift based assignments, quality = 0.708, support = 3.39, residual support = 12.7: QB LYS+ 33 - HN ALA 34 3.846% * 32.3592% (0.72 5.19 19.46) = 32.359% kept QB LYS+ 81 - HN LEU 80 3.846% * 25.8790% (0.78 3.88 23.00) = 25.879% kept QB LYS+ 33 - HN LEU 80 3.846% * 11.6584% (0.65 2.09 1.35) = 11.658% kept HB3 GLN 30 - HN ALA 34 3.846% * 11.2451% (0.69 1.91 0.76) = 11.245% kept HB3 GLN 30 - HN LEU 80 3.846% * 9.8086% (0.61 1.86 1.02) = 9.809% kept QB LYS+ 81 - HN ALA 34 3.846% * 6.9054% (0.87 0.93 1.42) = 6.905% kept HB ILE 56 - HN ALA 34 3.846% * 0.1658% (0.96 0.02 0.02) = 0.166% QB LYS+ 106 - HN ALA 34 3.846% * 0.1541% (0.89 0.02 0.02) = 0.154% HB3 LYS+ 38 - HN ALA 34 3.846% * 0.1491% (0.87 0.02 0.02) = 0.149% HB ILE 56 - HN LEU 80 3.846% * 0.1485% (0.86 0.02 0.02) = 0.149% QB LYS+ 106 - HN LEU 80 3.846% * 0.1380% (0.80 0.02 0.02) = 0.138% HB3 GLN 90 - HN ALA 34 3.846% * 0.1376% (0.80 0.02 0.02) = 0.138% HB3 LYS+ 38 - HN LEU 80 3.846% * 0.1335% (0.78 0.02 0.02) = 0.134% HB3 GLN 90 - HN LEU 80 3.846% * 0.1232% (0.72 0.02 0.02) = 0.123% HB3 ASP- 105 - HN ALA 34 3.846% * 0.1042% (0.61 0.02 0.02) = 0.104% HG2 ARG+ 54 - HN ALA 34 3.846% * 0.0973% (0.56 0.02 0.02) = 0.097% HB3 ASP- 105 - HN LEU 80 3.846% * 0.0933% (0.54 0.02 0.02) = 0.093% HB2 MET 92 - HN ALA 34 3.846% * 0.0904% (0.52 0.02 0.02) = 0.090% HB ILE 103 - HN ALA 34 3.846% * 0.0904% (0.52 0.02 0.02) = 0.090% HG2 ARG+ 54 - HN LEU 80 3.846% * 0.0871% (0.51 0.02 0.02) = 0.087% HG3 PRO 68 - HN ALA 34 3.846% * 0.0836% (0.49 0.02 0.02) = 0.084% HB2 MET 92 - HN LEU 80 3.846% * 0.0810% (0.47 0.02 0.02) = 0.081% HB ILE 103 - HN LEU 80 3.846% * 0.0810% (0.47 0.02 0.02) = 0.081% HG3 PRO 68 - HN LEU 80 3.846% * 0.0749% (0.44 0.02 0.02) = 0.075% HB3 PRO 58 - HN ALA 34 3.846% * 0.0586% (0.34 0.02 0.02) = 0.059% HB3 PRO 58 - HN LEU 80 3.846% * 0.0525% (0.30 0.02 0.02) = 0.052% Peak 1296 (4.83, 8.09, 121.65 ppm): 10 chemical-shift based assignments, quality = 0.582, support = 4.75, residual support = 40.7: O HA LEU 80 - HN LEU 80 10.000% * 71.0828% (0.50 10.0 6.02 56.41) = 71.083% kept HA ASP- 78 - HN LEU 80 10.000% * 15.0399% (0.94 1.0 2.23 3.03) = 15.040% kept HA ASP- 78 - HN ALA 34 10.000% * 6.3665% (0.78 1.0 1.14 0.81) = 6.367% kept HA LEU 80 - HN ALA 34 10.000% * 3.9189% (0.41 1.0 1.33 0.02) = 3.919% kept HA THR 23 - HN LEU 80 10.000% * 2.4564% (0.85 1.0 0.41 2.42) = 2.456% kept HB THR 23 - HN LEU 80 10.000% * 0.9502% (0.36 1.0 0.37 2.42) = 0.950% HA THR 23 - HN ALA 34 10.000% * 0.1002% (0.70 1.0 0.02 0.02) = 0.100% HB THR 23 - HN ALA 34 10.000% * 0.0419% (0.29 1.0 0.02 0.02) = 0.042% HA ASP- 105 - HN LEU 80 10.000% * 0.0237% (0.17 1.0 0.02 0.02) = 0.024% HA ASP- 105 - HN ALA 34 10.000% * 0.0196% (0.14 1.0 0.02 0.02) = 0.020% Peak 1297 (4.26, 8.09, 121.65 ppm): 20 chemical-shift based assignments, quality = 0.729, support = 4.44, residual support = 17.5: O HA GLU- 79 - HN LEU 80 5.000% * 84.2520% (0.76 10.0 4.99 20.42) = 84.252% kept HA GLU- 79 - HN ALA 34 5.000% * 8.0984% (0.63 1.0 2.33 3.25) = 8.098% kept HA1 GLY 51 - HN LEU 80 5.000% * 2.1729% (0.89 1.0 0.44 0.02) = 2.173% kept HB THR 77 - HN LEU 80 5.000% * 1.8714% (0.29 1.0 1.15 0.31) = 1.871% kept HA1 GLY 51 - HN ALA 34 5.000% * 1.6671% (0.74 1.0 0.41 0.02) = 1.667% kept HB THR 77 - HN ALA 34 5.000% * 1.3004% (0.24 1.0 0.97 0.02) = 1.300% kept HA ALA 57 - HN LEU 80 5.000% * 0.1031% (0.93 1.0 0.02 0.02) = 0.103% HA THR 39 - HN LEU 80 5.000% * 0.0913% (0.82 1.0 0.02 0.02) = 0.091% HA ALA 57 - HN ALA 34 5.000% * 0.0853% (0.77 1.0 0.02 0.02) = 0.085% HA THR 39 - HN ALA 34 5.000% * 0.0755% (0.68 1.0 0.02 1.79) = 0.075% HA ILE 103 - HN LEU 80 5.000% * 0.0433% (0.39 1.0 0.02 0.02) = 0.043% HA ILE 103 - HN ALA 34 5.000% * 0.0358% (0.32 1.0 0.02 0.02) = 0.036% HA SER 85 - HN LEU 80 5.000% * 0.0325% (0.29 1.0 0.02 0.02) = 0.032% HA SER 117 - HN LEU 80 5.000% * 0.0293% (0.26 1.0 0.02 0.02) = 0.029% HA SER 85 - HN ALA 34 5.000% * 0.0269% (0.24 1.0 0.02 0.02) = 0.027% HA ASP- 44 - HN LEU 80 5.000% * 0.0262% (0.24 1.0 0.02 0.02) = 0.026% HA SER 117 - HN ALA 34 5.000% * 0.0242% (0.22 1.0 0.02 0.02) = 0.024% HA MET 11 - HN LEU 80 5.000% * 0.0234% (0.21 1.0 0.02 0.02) = 0.023% HA ASP- 44 - HN ALA 34 5.000% * 0.0217% (0.20 1.0 0.02 0.02) = 0.022% HA MET 11 - HN ALA 34 5.000% * 0.0194% (0.17 1.0 0.02 0.02) = 0.019% Peak 1298 (2.15, 8.09, 121.65 ppm): 12 chemical-shift based assignments, quality = 0.753, support = 2.89, residual support = 7.95: HB3 GLU- 79 - HN LEU 80 8.333% * 33.8994% (0.79 4.84 20.42) = 33.899% kept HB3 GLU- 29 - HN ALA 34 8.333% * 18.7664% (0.78 2.71 1.97) = 18.766% kept HB3 GLU- 79 - HN ALA 34 8.333% * 13.4535% (0.65 2.32 3.25) = 13.454% kept HG3 GLU- 29 - HN ALA 34 8.333% * 10.0400% (0.60 1.90 1.97) = 10.040% kept HB3 GLU- 29 - HN LEU 80 8.333% * 8.7975% (0.94 1.05 0.12) = 8.798% kept QB GLU- 36 - HN ALA 34 8.333% * 8.2659% (0.70 1.33 0.02) = 8.266% kept HG3 GLU- 29 - HN LEU 80 8.333% * 3.9368% (0.72 0.61 0.12) = 3.937% kept QB GLU- 36 - HN LEU 80 8.333% * 2.4630% (0.85 0.33 0.02) = 2.463% kept HB2 GLN 90 - HN LEU 80 8.333% * 0.1548% (0.87 0.02 0.02) = 0.155% HB2 GLN 90 - HN ALA 34 8.333% * 0.1280% (0.72 0.02 0.02) = 0.128% HB2 LYS+ 38 - HN LEU 80 8.333% * 0.0518% (0.29 0.02 0.02) = 0.052% HB2 LYS+ 38 - HN ALA 34 8.333% * 0.0428% (0.24 0.02 0.02) = 0.043% Peak 1300 (8.37, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.779, support = 3.23, residual support = 10.3: T HN ASN 35 - HN ALA 34 12.500% * 80.5993% (0.80 10.00 3.86 12.70) = 80.599% kept T HN ASN 35 - HN LEU 80 12.500% * 12.2042% (0.72 10.00 0.34 0.02) = 12.204% kept HN ALA 12 - HN ALA 34 12.500% * 4.2618% (0.99 1.00 0.85 0.50) = 4.262% kept HN LEU 115 - HN ALA 34 12.500% * 1.4698% (0.22 1.00 1.31 2.18) = 1.470% kept HN LEU 115 - HN LEU 80 12.500% * 1.3330% (0.20 1.00 1.33 0.72) = 1.333% kept HN ALA 12 - HN LEU 80 12.500% * 0.0894% (0.89 1.00 0.02 0.02) = 0.089% HN PHE 97 - HN ALA 34 12.500% * 0.0224% (0.22 1.00 0.02 0.02) = 0.022% HN PHE 97 - HN LEU 80 12.500% * 0.0201% (0.20 1.00 0.02 0.02) = 0.020% Peak 1301 (7.29, 8.08, 121.56 ppm): 10 chemical-shift based assignments, quality = 0.883, support = 3.43, residual support = 14.3: HN LYS+ 81 - HN LEU 80 10.000% * 59.2866% (0.89 4.38 23.00) = 59.287% kept HN LYS+ 81 - HN ALA 34 10.000% * 34.5459% (1.00 2.29 1.42) = 34.546% kept HE3 TRP 27 - HN LEU 80 10.000% * 2.8367% (0.20 0.94 4.52) = 2.837% kept QD PHE 55 - HN LEU 80 10.000% * 1.6074% (0.16 0.68 0.78) = 1.607% kept HE3 TRP 27 - HN ALA 34 10.000% * 1.0335% (0.22 0.31 0.02) = 1.033% kept QD PHE 60 - HN ALA 34 10.000% * 0.2425% (0.80 0.02 0.02) = 0.242% QD PHE 60 - HN LEU 80 10.000% * 0.2172% (0.72 0.02 0.02) = 0.217% HN LYS+ 66 - HN ALA 34 10.000% * 0.0935% (0.31 0.02 0.02) = 0.093% HN LYS+ 66 - HN LEU 80 10.000% * 0.0837% (0.28 0.02 0.02) = 0.084% QD PHE 55 - HN ALA 34 10.000% * 0.0530% (0.17 0.02 0.02) = 0.053% Peak 1302 (3.85, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.733, support = 1.12, residual support = 0.568: HA GLN 30 - HN ALA 34 5.556% * 17.9091% (0.80 1.57 0.76) = 17.909% kept HA GLN 30 - HN LEU 80 5.556% * 15.7574% (0.72 1.55 1.02) = 15.757% kept HD3 PRO 52 - HN ALA 34 5.556% * 12.7213% (0.87 1.03 0.02) = 12.721% kept QB SER 13 - HN ALA 34 5.556% * 11.8705% (0.65 1.29 0.47) = 11.870% kept HB3 SER 82 - HN ALA 34 5.556% * 11.6104% (0.92 0.88 0.15) = 11.610% kept HB THR 39 - HN ALA 34 5.556% * 9.9846% (0.61 1.16 1.79) = 9.985% kept HB3 SER 82 - HN LEU 80 5.556% * 6.1296% (0.82 0.52 0.17) = 6.130% kept HD3 PRO 52 - HN LEU 80 5.556% * 4.4495% (0.78 0.40 0.12) = 4.450% kept HB3 SER 37 - HN ALA 34 5.556% * 4.0133% (0.45 0.63 0.02) = 4.013% kept HA ILE 89 - HN ALA 34 5.556% * 2.7333% (0.45 0.43 0.02) = 2.733% kept HB2 CYS 53 - HN ALA 34 5.556% * 1.1140% (0.37 0.21 0.02) = 1.114% kept HB2 CYS 53 - HN LEU 80 5.556% * 1.0763% (0.34 0.23 0.02) = 1.076% kept QB SER 13 - HN LEU 80 5.556% * 0.1648% (0.58 0.02 0.02) = 0.165% HB THR 39 - HN LEU 80 5.556% * 0.1545% (0.54 0.02 0.02) = 0.154% HA ILE 89 - HN LEU 80 5.556% * 0.1142% (0.40 0.02 0.02) = 0.114% HB3 SER 37 - HN LEU 80 5.556% * 0.1142% (0.40 0.02 0.02) = 0.114% HB THR 118 - HN ALA 34 5.556% * 0.0439% (0.15 0.02 0.02) = 0.044% HB THR 118 - HN LEU 80 5.556% * 0.0393% (0.14 0.02 0.02) = 0.039% Peak 1303 (3.60, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.707, support = 2.7, residual support = 6.07: HA LEU 31 - HN ALA 34 25.000% * 56.5479% (0.76 3.20 8.52) = 56.548% kept HA LEU 31 - HN LEU 80 25.000% * 37.1181% (0.68 2.34 3.35) = 37.118% kept HA THR 77 - HN LEU 80 25.000% * 3.4109% (0.34 0.44 0.31) = 3.411% kept HA THR 77 - HN ALA 34 25.000% * 2.9231% (0.37 0.34 0.02) = 2.923% kept Peak 1304 (4.85, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.396, support = 1.72, residual support = 2.18: HA ASP- 78 - HN LEU 80 12.500% * 59.0767% (0.40 2.23 3.03) = 59.077% kept HA ASP- 78 - HN ALA 34 12.500% * 33.7691% (0.45 1.14 0.81) = 33.769% kept HA THR 23 - HN LEU 80 12.500% * 4.7384% (0.18 0.41 2.42) = 4.738% kept HA PHE 45 - HN ALA 34 12.500% * 0.9058% (0.69 0.02 0.02) = 0.906% HA PHE 45 - HN LEU 80 12.500% * 0.8113% (0.61 0.02 0.02) = 0.811% HA THR 23 - HN ALA 34 12.500% * 0.2610% (0.20 0.02 0.02) = 0.261% HA VAL 41 - HN ALA 34 12.500% * 0.2309% (0.17 0.02 1.15) = 0.231% HA VAL 41 - HN LEU 80 12.500% * 0.2068% (0.16 0.02 0.02) = 0.207% Peak 1305 (2.91, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.723, support = 2.72, residual support = 5.77: HB2 ASP- 78 - HN LEU 80 7.143% * 30.5521% (0.88 3.52 3.03) = 30.552% kept QE LYS+ 33 - HN ALA 34 7.143% * 23.7572% (0.52 4.57 19.46) = 23.757% kept HB2 ASP- 78 - HN ALA 34 7.143% * 16.2702% (0.98 1.68 0.81) = 16.270% kept HB2 ASP- 76 - HN LEU 80 7.143% * 10.1211% (0.75 1.37 0.29) = 10.121% kept HB2 ASN 69 - HN LEU 80 7.143% * 5.0653% (0.65 0.79 0.02) = 5.065% kept HB2 ASN 28 - HN LEU 80 7.143% * 3.6720% (0.37 1.01 0.38) = 3.672% kept QE LYS+ 33 - HN LEU 80 7.143% * 3.4040% (0.47 0.73 1.35) = 3.404% kept HB2 ASN 28 - HN ALA 34 7.143% * 3.0496% (0.41 0.75 0.02) = 3.050% kept QE LYS+ 65 - HN ALA 34 7.143% * 2.0308% (0.28 0.74 0.02) = 2.031% kept HB2 ASP- 76 - HN ALA 34 7.143% * 1.8342% (0.83 0.22 0.02) = 1.834% kept HB2 ASN 69 - HN ALA 34 7.143% * 0.1435% (0.72 0.02 0.02) = 0.143% QE LYS+ 65 - HN LEU 80 7.143% * 0.0492% (0.25 0.02 0.02) = 0.049% HB2 ASP- 86 - HN ALA 34 7.143% * 0.0267% (0.14 0.02 0.02) = 0.027% HB2 ASP- 86 - HN LEU 80 7.143% * 0.0239% (0.12 0.02 0.02) = 0.024% Peak 1306 (2.33, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.547, support = 2.47, residual support = 9.28: HB2 GLU- 79 - HN LEU 80 7.143% * 42.6856% (0.44 4.73 20.42) = 42.686% kept HB2 GLU- 79 - HN ALA 34 7.143% * 16.5716% (0.49 1.65 3.25) = 16.572% kept HG3 GLU- 25 - HN ALA 34 7.143% * 9.3823% (0.98 0.46 0.14) = 9.382% kept HG3 GLU- 25 - HN LEU 80 7.143% * 6.3152% (0.88 0.35 0.02) = 6.315% kept QG GLU- 114 - HN ALA 34 7.143% * 5.3076% (0.41 0.62 0.02) = 5.308% kept HG2 PRO 52 - HN ALA 34 7.143% * 5.1538% (0.87 0.29 0.02) = 5.154% kept HG2 PRO 52 - HN LEU 80 7.143% * 4.9694% (0.78 0.31 0.12) = 4.969% kept HG3 GLU- 36 - HN ALA 34 7.143% * 4.0851% (0.34 0.58 0.02) = 4.085% kept QG GLU- 114 - HN LEU 80 7.143% * 3.9760% (0.37 0.52 0.02) = 3.976% kept HG3 GLU- 36 - HN LEU 80 7.143% * 0.9915% (0.30 0.16 0.02) = 0.992% HB2 PRO 58 - HN ALA 34 7.143% * 0.1552% (0.37 0.02 0.02) = 0.155% HG2 MET 92 - HN ALA 34 7.143% * 0.1411% (0.34 0.02 0.02) = 0.141% HB2 PRO 58 - HN LEU 80 7.143% * 0.1390% (0.34 0.02 0.02) = 0.139% HG2 MET 92 - HN LEU 80 7.143% * 0.1264% (0.30 0.02 0.02) = 0.126% Peak 1307 (2.14, 8.08, 121.56 ppm): 16 chemical-shift based assignments, quality = 0.665, support = 3.01, residual support = 8.64: HB3 GLU- 79 - HN LEU 80 6.250% * 37.4469% (0.78 4.84 20.42) = 37.447% kept HB3 GLU- 79 - HN ALA 34 6.250% * 20.0680% (0.87 2.32 3.25) = 20.068% kept HB3 GLU- 29 - HN ALA 34 6.250% * 13.1497% (0.49 2.71 1.97) = 13.150% kept QB GLU- 36 - HN ALA 34 6.250% * 10.6006% (0.80 1.33 0.02) = 10.601% kept HB3 GLU- 29 - HN LEU 80 6.250% * 4.5651% (0.44 1.05 0.12) = 4.565% kept QB GLN 32 - HN ALA 34 6.250% * 4.1971% (0.17 2.41 0.17) = 4.197% kept HG3 GLU- 29 - HN ALA 34 6.250% * 3.3047% (0.17 1.90 1.97) = 3.305% kept QB GLU- 36 - HN LEU 80 6.250% * 2.3392% (0.72 0.33 0.02) = 2.339% kept QB GLN 32 - HN LEU 80 6.250% * 1.6809% (0.16 1.08 0.02) = 1.681% kept HB VAL 24 - HN LEU 80 6.250% * 0.9825% (0.20 0.49 3.42) = 0.982% HG3 GLU- 29 - HN LEU 80 6.250% * 0.9596% (0.16 0.61 0.12) = 0.960% HB VAL 24 - HN ALA 34 6.250% * 0.4054% (0.22 0.18 0.02) = 0.405% HG3 GLU- 100 - HN ALA 34 6.250% * 0.0969% (0.49 0.02 0.02) = 0.097% HG3 GLU- 100 - HN LEU 80 6.250% * 0.0868% (0.44 0.02 0.02) = 0.087% HB2 GLN 90 - HN ALA 34 6.250% * 0.0615% (0.31 0.02 0.02) = 0.061% HB2 GLN 90 - HN LEU 80 6.250% * 0.0551% (0.28 0.02 0.02) = 0.055% Peak 1308 (0.43, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 1.24, residual support = 1.64: QD1 LEU 115 - HN ALA 34 25.000% * 66.2050% (0.92 1.56 2.18) = 66.205% kept QD1 LEU 115 - HN LEU 80 25.000% * 27.5674% (0.82 0.73 0.72) = 27.567% kept QG1 VAL 75 - HN LEU 80 25.000% * 3.4513% (0.68 0.11 0.02) = 3.451% kept QG1 VAL 75 - HN ALA 34 25.000% * 2.7763% (0.76 0.08 0.02) = 2.776% kept Peak 1309 (0.57, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.466, support = 3.24, residual support = 26.5: QD2 LEU 80 - HN LEU 80 5.556% * 30.5084% (0.40 5.50 56.41) = 30.508% kept QD1 LEU 80 - HN LEU 80 5.556% * 16.0013% (0.18 6.54 56.41) = 16.001% kept QD1 LEU 63 - HN LEU 80 5.556% * 11.5841% (0.75 1.12 0.31) = 11.584% kept QD2 LEU 63 - HN LEU 80 5.556% * 11.5284% (0.80 1.04 0.31) = 11.528% kept QD2 LEU 115 - HN ALA 34 5.556% * 7.2759% (0.49 1.08 2.18) = 7.276% kept QD2 LEU 80 - HN ALA 34 5.556% * 6.1620% (0.45 1.00 0.02) = 6.162% kept QD2 LEU 115 - HN LEU 80 5.556% * 5.7781% (0.44 0.96 0.72) = 5.778% kept QD1 LEU 73 - HN LEU 80 5.556% * 4.8555% (0.75 0.47 0.02) = 4.856% kept QD1 LEU 80 - HN ALA 34 5.556% * 3.3249% (0.20 1.22 0.02) = 3.325% kept QG2 VAL 41 - HN LEU 80 5.556% * 1.9442% (0.30 0.46 0.02) = 1.944% kept QD2 LEU 63 - HN ALA 34 5.556% * 0.2477% (0.89 0.02 0.02) = 0.248% QD1 LEU 73 - HN ALA 34 5.556% * 0.2307% (0.83 0.02 0.02) = 0.231% QD1 LEU 63 - HN ALA 34 5.556% * 0.2307% (0.83 0.02 0.02) = 0.231% QG2 VAL 41 - HN ALA 34 5.556% * 0.0942% (0.34 0.02 1.15) = 0.094% QD1 LEU 104 - HN ALA 34 5.556% * 0.0689% (0.25 0.02 0.02) = 0.069% QD1 LEU 104 - HN LEU 80 5.556% * 0.0617% (0.22 0.02 0.02) = 0.062% QD2 LEU 98 - HN ALA 34 5.556% * 0.0546% (0.20 0.02 0.02) = 0.055% QD2 LEU 98 - HN LEU 80 5.556% * 0.0489% (0.18 0.02 0.02) = 0.049% Peak 1310 (0.82, 8.08, 121.56 ppm): 6 chemical-shift based assignments, quality = 0.844, support = 0.056, residual support = 0.02: QD2 LEU 123 - HN ALA 34 16.667% * 63.7854% (1.00 0.08 0.02) = 63.785% kept QD2 LEU 123 - HN LEU 80 16.667% * 14.9447% (0.89 0.02 0.02) = 14.945% kept HG3 LYS+ 121 - HN ALA 34 16.667% * 7.4972% (0.45 0.02 0.02) = 7.497% kept HG3 LYS+ 121 - HN LEU 80 16.667% * 6.7151% (0.40 0.02 0.02) = 6.715% kept HB3 LEU 104 - HN ALA 34 16.667% * 3.7230% (0.22 0.02 0.02) = 3.723% kept HB3 LEU 104 - HN LEU 80 16.667% * 3.3346% (0.20 0.02 0.02) = 3.335% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 1311 (1.87, 8.09, 121.65 ppm): 26 chemical-shift based assignments, quality = 0.772, support = 3.53, residual support = 14.0: QB LYS+ 33 - HN ALA 34 3.846% * 32.8980% (0.74 5.19 19.46) = 32.898% kept QB LYS+ 81 - HN LEU 80 3.846% * 31.3702% (0.94 3.88 23.00) = 31.370% kept QB LYS+ 33 - HN LEU 80 3.846% * 16.0049% (0.89 2.09 1.35) = 16.005% kept QB LYS+ 81 - HN ALA 34 3.846% * 6.1989% (0.78 0.93 1.42) = 6.199% kept HB3 GLN 30 - HN LEU 80 3.846% * 6.1864% (0.39 1.86 1.02) = 6.186% kept HB3 GLN 30 - HN ALA 34 3.846% * 5.2523% (0.32 1.91 0.76) = 5.252% kept QB LYS+ 106 - HN LEU 80 3.846% * 0.1622% (0.95 0.02 0.02) = 0.162% HB3 GLN 90 - HN LEU 80 3.846% * 0.1590% (0.93 0.02 0.02) = 0.159% HB3 ASP- 105 - HN LEU 80 3.846% * 0.1407% (0.82 0.02 0.02) = 0.141% HG2 ARG+ 54 - HN LEU 80 3.846% * 0.1355% (0.79 0.02 0.02) = 0.135% QB LYS+ 106 - HN ALA 34 3.846% * 0.1341% (0.78 0.02 0.02) = 0.134% HB3 GLN 90 - HN ALA 34 3.846% * 0.1314% (0.77 0.02 0.02) = 0.131% HB ILE 103 - HN LEU 80 3.846% * 0.1299% (0.76 0.02 0.02) = 0.130% HG3 PRO 68 - HN LEU 80 3.846% * 0.1240% (0.72 0.02 0.02) = 0.124% HB ILE 56 - HN LEU 80 3.846% * 0.1240% (0.72 0.02 0.02) = 0.124% HB3 ASP- 105 - HN ALA 34 3.846% * 0.1163% (0.68 0.02 0.02) = 0.116% HG2 ARG+ 54 - HN ALA 34 3.846% * 0.1120% (0.65 0.02 0.02) = 0.112% HB ILE 103 - HN ALA 34 3.846% * 0.1074% (0.63 0.02 0.02) = 0.107% HG3 PRO 68 - HN ALA 34 3.846% * 0.1025% (0.60 0.02 0.02) = 0.102% HB ILE 56 - HN ALA 34 3.846% * 0.1025% (0.60 0.02 0.02) = 0.102% HB3 LYS+ 38 - HN LEU 80 3.846% * 0.0984% (0.57 0.02 0.02) = 0.098% HB3 LYS+ 38 - HN ALA 34 3.846% * 0.0813% (0.47 0.02 0.02) = 0.081% HB2 MET 92 - HN LEU 80 3.846% * 0.0451% (0.26 0.02 0.02) = 0.045% HB2 MET 92 - HN ALA 34 3.846% * 0.0373% (0.22 0.02 0.02) = 0.037% HB3 PRO 58 - HN LEU 80 3.846% * 0.0250% (0.15 0.02 0.02) = 0.025% HB3 PRO 58 - HN ALA 34 3.846% * 0.0207% (0.12 0.02 0.02) = 0.021% Peak 1312 (1.29, 8.09, 121.65 ppm): 12 chemical-shift based assignments, quality = 0.345, support = 2.65, residual support = 13.2: O QB ALA 34 - HN ALA 34 8.333% * 72.7027% (0.24 10.0 3.26 18.06) = 72.703% kept QG2 THR 77 - HN LEU 80 8.333% * 13.1522% (0.76 1.0 1.15 0.31) = 13.152% kept QG2 THR 77 - HN ALA 34 8.333% * 9.1396% (0.63 1.0 0.97 0.02) = 9.140% kept QB ALA 34 - HN LEU 80 8.333% * 4.2834% (0.29 1.0 0.97 0.02) = 4.283% kept QG2 THR 23 - HN LEU 80 8.333% * 0.1843% (0.61 1.0 0.02 2.42) = 0.184% QG2 THR 23 - HN ALA 34 8.333% * 0.1524% (0.51 1.0 0.02 0.02) = 0.152% QB ALA 88 - HN LEU 80 8.333% * 0.1171% (0.39 1.0 0.02 0.02) = 0.117% QB ALA 88 - HN ALA 34 8.333% * 0.0968% (0.32 1.0 0.02 0.02) = 0.097% QG2 ILE 56 - HN LEU 80 8.333% * 0.0499% (0.17 1.0 0.02 0.02) = 0.050% HG2 LYS+ 38 - HN LEU 80 8.333% * 0.0440% (0.15 1.0 0.02 0.02) = 0.044% QG2 ILE 56 - HN ALA 34 8.333% * 0.0413% (0.14 1.0 0.02 0.02) = 0.041% HG2 LYS+ 38 - HN ALA 34 8.333% * 0.0363% (0.12 1.0 0.02 0.02) = 0.036% Peak 1313 (1.43, 8.09, 121.65 ppm): 28 chemical-shift based assignments, quality = 0.479, support = 4.39, residual support = 44.7: O HB2 LEU 80 - HN LEU 80 3.571% * 43.2058% (0.26 10.0 4.90 56.41) = 43.206% kept HG LEU 80 - HN LEU 80 3.571% * 35.9031% (0.76 1.0 5.77 56.41) = 35.903% kept HG LEU 80 - HN ALA 34 3.571% * 5.1639% (0.63 1.0 1.00 0.02) = 5.164% kept HB3 LEU 115 - HN LEU 80 3.571% * 3.5632% (0.32 1.0 1.34 0.72) = 3.563% kept QG LYS+ 66 - HN LEU 80 3.571% * 3.5231% (0.91 1.0 0.47 0.02) = 3.523% kept HB3 LEU 115 - HN ALA 34 3.571% * 3.5024% (0.27 1.0 1.60 2.18) = 3.502% kept HB2 LEU 80 - HN ALA 34 3.571% * 1.7931% (0.22 1.0 1.00 0.02) = 1.793% kept HG LEU 67 - HN LEU 80 3.571% * 1.5921% (0.24 1.0 0.82 0.02) = 1.592% kept HB3 LEU 67 - HN LEU 80 3.571% * 0.1551% (0.94 1.0 0.02 0.02) = 0.155% QB ALA 61 - HN LEU 80 3.571% * 0.1470% (0.89 1.0 0.02 0.02) = 0.147% HG LEU 73 - HN LEU 80 3.571% * 0.1298% (0.79 1.0 0.02 0.02) = 0.130% HB3 LEU 67 - HN ALA 34 3.571% * 0.1282% (0.78 1.0 0.02 0.02) = 0.128% QG LYS+ 66 - HN ALA 34 3.571% * 0.1240% (0.75 1.0 0.02 0.02) = 0.124% QB ALA 61 - HN ALA 34 3.571% * 0.1215% (0.74 1.0 0.02 0.02) = 0.122% QB ALA 110 - HN LEU 80 3.571% * 0.1188% (0.72 1.0 0.02 0.02) = 0.119% HG2 LYS+ 102 - HN LEU 80 3.571% * 0.1128% (0.69 1.0 0.02 0.02) = 0.113% HG LEU 73 - HN ALA 34 3.571% * 0.1073% (0.65 1.0 0.02 0.02) = 0.107% HG12 ILE 19 - HN LEU 80 3.571% * 0.1067% (0.65 1.0 0.02 0.02) = 0.107% QB ALA 110 - HN ALA 34 3.571% * 0.0982% (0.60 1.0 0.02 0.02) = 0.098% HG2 LYS+ 102 - HN ALA 34 3.571% * 0.0933% (0.57 1.0 0.02 0.02) = 0.093% HG12 ILE 19 - HN ALA 34 3.571% * 0.0883% (0.54 1.0 0.02 0.02) = 0.088% HG LEU 40 - HN LEU 80 3.571% * 0.0530% (0.32 1.0 0.02 0.02) = 0.053% HG LEU 40 - HN ALA 34 3.571% * 0.0438% (0.27 1.0 0.02 0.21) = 0.044% HG LEU 67 - HN ALA 34 3.571% * 0.0320% (0.20 1.0 0.02 0.02) = 0.032% HD3 LYS+ 121 - HN LEU 80 3.571% * 0.0272% (0.17 1.0 0.02 0.02) = 0.027% HB3 LYS+ 74 - HN LEU 80 3.571% * 0.0240% (0.15 1.0 0.02 0.02) = 0.024% HD3 LYS+ 121 - HN ALA 34 3.571% * 0.0225% (0.14 1.0 0.02 0.02) = 0.023% HB3 LYS+ 74 - HN ALA 34 3.571% * 0.0198% (0.12 1.0 0.02 0.02) = 0.020% Peak 1314 (0.76, 8.09, 121.65 ppm): 18 chemical-shift based assignments, quality = 0.551, support = 2.2, residual support = 5.1: HG LEU 31 - HN ALA 34 5.556% * 45.6497% (0.51 3.28 8.52) = 45.650% kept HG LEU 31 - HN LEU 80 5.556% * 30.5473% (0.61 1.82 3.35) = 30.547% kept QG1 VAL 41 - HN ALA 34 5.556% * 16.0948% (0.78 0.75 1.15) = 16.095% kept QD1 ILE 56 - HN ALA 34 5.556% * 4.0222% (0.20 0.75 0.02) = 4.022% kept QG1 VAL 41 - HN LEU 80 5.556% * 0.5191% (0.94 0.02 0.02) = 0.519% QG1 VAL 43 - HN LEU 80 5.556% * 0.4803% (0.87 0.02 0.02) = 0.480% QG1 VAL 43 - HN ALA 34 5.556% * 0.3971% (0.72 0.02 0.02) = 0.397% QG2 VAL 18 - HN LEU 80 5.556% * 0.3778% (0.69 0.02 0.02) = 0.378% QG2 THR 46 - HN LEU 80 5.556% * 0.3155% (0.57 0.02 0.02) = 0.316% QG2 VAL 18 - HN ALA 34 5.556% * 0.3124% (0.57 0.02 0.02) = 0.312% QG2 THR 46 - HN ALA 34 5.556% * 0.2609% (0.47 0.02 0.02) = 0.261% QD2 LEU 73 - HN LEU 80 5.556% * 0.2532% (0.46 0.02 0.02) = 0.253% QD2 LEU 73 - HN ALA 34 5.556% * 0.2094% (0.38 0.02 0.02) = 0.209% QD1 ILE 19 - HN LEU 80 5.556% * 0.1446% (0.26 0.02 0.02) = 0.145% QD1 ILE 56 - HN LEU 80 5.556% * 0.1297% (0.24 0.02 0.02) = 0.130% QD1 ILE 19 - HN ALA 34 5.556% * 0.1196% (0.22 0.02 0.02) = 0.120% QD2 LEU 104 - HN LEU 80 5.556% * 0.0911% (0.17 0.02 0.02) = 0.091% QD2 LEU 104 - HN ALA 34 5.556% * 0.0753% (0.14 0.02 0.02) = 0.075% Peak 1315 (0.59, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.814, support = 3.33, residual support = 29.7: QD2 LEU 80 - HN LEU 80 7.143% * 52.0257% (0.85 5.50 56.41) = 52.026% kept QD1 LEU 63 - HN LEU 80 7.143% * 11.5887% (0.93 1.12 0.31) = 11.589% kept QD2 LEU 115 - HN LEU 80 7.143% * 9.3416% (0.87 0.96 0.72) = 9.342% kept QD2 LEU 115 - HN ALA 34 7.143% * 8.7112% (0.72 1.08 2.18) = 8.711% kept QD2 LEU 80 - HN ALA 34 7.143% * 7.7817% (0.70 1.00 0.02) = 7.782% kept QD2 LEU 63 - HN LEU 80 7.143% * 4.9130% (0.42 1.04 0.31) = 4.913% kept QD1 LEU 73 - HN LEU 80 7.143% * 4.8575% (0.93 0.47 0.02) = 4.857% kept QD1 LEU 63 - HN ALA 34 7.143% * 0.1709% (0.77 0.02 0.02) = 0.171% QD1 LEU 73 - HN ALA 34 7.143% * 0.1709% (0.77 0.02 0.02) = 0.171% QD1 LEU 104 - HN LEU 80 7.143% * 0.1448% (0.65 0.02 0.02) = 0.145% QD1 LEU 104 - HN ALA 34 7.143% * 0.1198% (0.54 0.02 0.02) = 0.120% QD2 LEU 63 - HN ALA 34 7.143% * 0.0782% (0.35 0.02 0.02) = 0.078% QG1 VAL 83 - HN LEU 80 7.143% * 0.0526% (0.24 0.02 0.02) = 0.053% QG1 VAL 83 - HN ALA 34 7.143% * 0.0435% (0.20 0.02 0.02) = 0.043% Peak 1316 (0.46, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.28, support = 1.12, residual support = 1.45: QD1 LEU 115 - HN ALA 34 25.000% * 56.2983% (0.24 1.56 2.18) = 56.298% kept QD1 LEU 115 - HN LEU 80 25.000% * 31.6552% (0.29 0.73 0.72) = 31.655% kept QG1 VAL 75 - HN LEU 80 25.000% * 7.5493% (0.46 0.11 0.02) = 7.549% kept QG1 VAL 75 - HN ALA 34 25.000% * 4.4973% (0.38 0.08 0.02) = 4.497% kept Peak 1317 (4.12, 8.09, 121.65 ppm): 20 chemical-shift based assignments, quality = 0.612, support = 2.59, residual support = 13.0: O HA ALA 34 - HN ALA 34 5.000% * 62.1728% (0.63 10.0 3.09 18.06) = 62.173% kept HA LYS+ 81 - HN LEU 80 5.000% * 6.6853% (0.29 1.0 4.61 23.00) = 6.685% kept HA LEU 115 - HN LEU 80 5.000% * 5.7288% (0.87 1.0 1.32 0.72) = 5.729% kept HA LEU 115 - HN ALA 34 5.000% * 5.6693% (0.72 1.0 1.58 2.18) = 5.669% kept HA ASN 28 - HN ALA 34 5.000% * 4.2885% (0.74 1.0 1.17 0.02) = 4.288% kept HA ASN 28 - HN LEU 80 5.000% * 3.9266% (0.89 1.0 0.88 0.38) = 3.927% kept HA ALA 34 - HN LEU 80 5.000% * 3.1787% (0.76 1.0 0.85 0.02) = 3.179% kept HA GLU- 114 - HN ALA 34 5.000% * 2.2865% (0.35 1.0 1.31 0.02) = 2.286% kept HA GLU- 114 - HN LEU 80 5.000% * 1.6805% (0.42 1.0 0.80 0.02) = 1.681% kept HA LYS+ 81 - HN ALA 34 5.000% * 1.5498% (0.24 1.0 1.29 1.42) = 1.550% kept HA GLU- 36 - HN ALA 34 5.000% * 1.2240% (0.17 1.0 1.42 0.02) = 1.224% kept HA ALA 124 - HN ALA 34 5.000% * 0.5546% (0.57 1.0 0.20 0.02) = 0.555% HA GLU- 36 - HN LEU 80 5.000% * 0.4871% (0.21 1.0 0.47 0.02) = 0.487% HA ALA 124 - HN LEU 80 5.000% * 0.2901% (0.69 1.0 0.09 0.02) = 0.290% HA ARG+ 54 - HN LEU 80 5.000% * 0.0784% (0.79 1.0 0.02 0.02) = 0.078% HA ARG+ 54 - HN ALA 34 5.000% * 0.0649% (0.65 1.0 0.02 0.02) = 0.065% HA1 GLY 101 - HN LEU 80 5.000% * 0.0570% (0.57 1.0 0.02 0.02) = 0.057% HA1 GLY 101 - HN ALA 34 5.000% * 0.0471% (0.47 1.0 0.02 0.02) = 0.047% HA THR 26 - HN LEU 80 5.000% * 0.0164% (0.17 1.0 0.02 0.02) = 0.016% HA THR 26 - HN ALA 34 5.000% * 0.0136% (0.14 1.0 0.02 0.02) = 0.014% Peak 1318 (3.60, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.635, support = 2.64, residual support = 5.7: HA LEU 31 - HN ALA 34 25.000% * 49.5169% (0.60 3.20 8.52) = 49.517% kept HA LEU 31 - HN LEU 80 25.000% * 43.8902% (0.72 2.34 3.35) = 43.890% kept HA THR 77 - HN LEU 80 25.000% * 4.0332% (0.36 0.44 0.31) = 4.033% kept HA THR 77 - HN ALA 34 25.000% * 2.5597% (0.29 0.34 0.02) = 2.560% kept Peak 1319 (2.91, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.711, support = 2.8, residual support = 6.3: HB2 ASP- 78 - HN LEU 80 7.143% * 31.4826% (0.93 3.52 3.03) = 31.483% kept QE LYS+ 33 - HN ALA 34 7.143% * 26.3340% (0.60 4.57 19.46) = 26.334% kept HB2 ASP- 78 - HN ALA 34 7.143% * 12.4159% (0.77 1.68 0.81) = 12.416% kept HB2 ASP- 76 - HN LEU 80 7.143% * 7.5733% (0.57 1.37 0.29) = 7.573% kept HB2 ASN 28 - HN LEU 80 7.143% * 5.9540% (0.61 1.01 0.38) = 5.954% kept QE LYS+ 33 - HN LEU 80 7.143% * 5.0951% (0.72 0.73 1.35) = 5.095% kept HB2 ASN 28 - HN ALA 34 7.143% * 3.6620% (0.51 0.75 0.02) = 3.662% kept HB2 ASN 69 - HN LEU 80 7.143% * 3.4988% (0.46 0.79 0.02) = 3.499% kept QE LYS+ 65 - HN ALA 34 7.143% * 2.7131% (0.38 0.74 0.02) = 2.713% kept HB2 ASP- 76 - HN ALA 34 7.143% * 1.0164% (0.47 0.22 0.02) = 1.016% kept QE LYS+ 65 - HN LEU 80 7.143% * 0.0888% (0.46 0.02 0.02) = 0.089% HB2 ASN 69 - HN ALA 34 7.143% * 0.0734% (0.38 0.02 0.02) = 0.073% HB2 ASP- 86 - HN LEU 80 7.143% * 0.0507% (0.26 0.02 0.02) = 0.051% HB2 ASP- 86 - HN ALA 34 7.143% * 0.0419% (0.22 0.02 0.02) = 0.042% Peak 1320 (2.33, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.516, support = 2.65, residual support = 10.2: HB2 GLU- 79 - HN LEU 80 7.143% * 47.7386% (0.46 4.73 20.42) = 47.739% kept HB2 GLU- 79 - HN ALA 34 7.143% * 13.7248% (0.38 1.65 3.25) = 13.725% kept HG3 GLU- 25 - HN ALA 34 7.143% * 7.7706% (0.77 0.46 0.14) = 7.771% kept HG3 GLU- 25 - HN LEU 80 7.143% * 7.0628% (0.93 0.35 0.02) = 7.063% kept HG2 PRO 52 - HN LEU 80 7.143% * 5.5576% (0.82 0.31 0.12) = 5.558% kept QG GLU- 114 - HN LEU 80 7.143% * 4.4467% (0.39 0.52 0.02) = 4.447% kept QG GLU- 114 - HN ALA 34 7.143% * 4.3959% (0.32 0.62 0.02) = 4.396% kept HG2 PRO 52 - HN ALA 34 7.143% * 4.2685% (0.68 0.29 0.02) = 4.268% kept HG3 GLU- 36 - HN ALA 34 7.143% * 3.3833% (0.27 0.58 0.02) = 3.383% kept HG3 GLU- 36 - HN LEU 80 7.143% * 1.1089% (0.32 0.16 0.02) = 1.109% kept HB2 PRO 58 - HN LEU 80 7.143% * 0.1555% (0.36 0.02 0.02) = 0.156% HG2 MET 92 - HN LEU 80 7.143% * 0.1413% (0.32 0.02 0.02) = 0.141% HB2 PRO 58 - HN ALA 34 7.143% * 0.1286% (0.29 0.02 0.02) = 0.129% HG2 MET 92 - HN ALA 34 7.143% * 0.1169% (0.27 0.02 0.02) = 0.117% Peak 1321 (4.01, 8.09, 121.65 ppm): 22 chemical-shift based assignments, quality = 0.767, support = 4.58, residual support = 11.9: O HA LYS+ 33 - HN ALA 34 4.545% * 59.1773% (0.78 10.0 6.12 19.46) = 59.177% kept HA GLU- 29 - HN ALA 34 4.545% * 12.7116% (0.75 1.0 4.45 1.97) = 12.712% kept HA GLU- 29 - HN LEU 80 4.545% * 4.8787% (0.91 1.0 1.41 0.12) = 4.879% kept HA LYS+ 33 - HN LEU 80 4.545% * 4.8246% (0.95 1.0 1.35 1.35) = 4.825% kept HB2 SER 82 - HN ALA 34 4.545% * 4.6142% (0.70 1.0 1.74 0.15) = 4.614% kept HA VAL 18 - HN ALA 34 4.545% * 4.0686% (0.74 1.0 1.45 0.02) = 4.069% kept HA GLN 116 - HN LEU 80 4.545% * 2.8153% (0.82 1.0 0.91 0.85) = 2.815% kept HA GLN 32 - HN ALA 34 4.545% * 2.3181% (0.22 1.0 2.82 0.17) = 2.318% kept HB2 SER 82 - HN LEU 80 4.545% * 1.6733% (0.85 1.0 0.52 0.17) = 1.673% kept HA GLN 116 - HN ALA 34 4.545% * 1.4551% (0.68 1.0 0.57 0.02) = 1.455% kept HA GLN 32 - HN LEU 80 4.545% * 1.1236% (0.26 1.0 1.13 0.02) = 1.124% kept HA VAL 18 - HN LEU 80 4.545% * 0.0677% (0.89 1.0 0.02 0.02) = 0.068% HA VAL 70 - HN LEU 80 4.545% * 0.0621% (0.82 1.0 0.02 0.02) = 0.062% HA VAL 70 - HN ALA 34 4.545% * 0.0513% (0.68 1.0 0.02 0.02) = 0.051% HA SER 48 - HN LEU 80 4.545% * 0.0377% (0.50 1.0 0.02 0.02) = 0.038% HA SER 48 - HN ALA 34 4.545% * 0.0311% (0.41 1.0 0.02 0.02) = 0.031% HA ALA 88 - HN LEU 80 4.545% * 0.0221% (0.29 1.0 0.02 0.02) = 0.022% HA ALA 88 - HN ALA 34 4.545% * 0.0183% (0.24 1.0 0.02 0.02) = 0.018% HB2 SER 37 - HN LEU 80 4.545% * 0.0159% (0.21 1.0 0.02 0.02) = 0.016% HB2 SER 37 - HN ALA 34 4.545% * 0.0132% (0.17 1.0 0.02 0.02) = 0.013% HD2 PRO 52 - HN LEU 80 4.545% * 0.0110% (0.15 1.0 0.02 0.12) = 0.011% HD2 PRO 52 - HN ALA 34 4.545% * 0.0091% (0.12 1.0 0.02 0.02) = 0.009% Peak 1322 (8.28, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.464, support = 0.862, residual support = 0.945: HN GLU- 29 - HN ALA 34 12.500% * 33.6007% (0.61 1.00 0.85 1.97) = 33.601% kept HN GLN 30 - HN ALA 34 12.500% * 19.4064% (0.17 1.00 1.70 0.76) = 19.406% kept HN VAL 18 - HN ALA 34 12.500% * 16.4606% (0.72 1.00 0.35 0.02) = 16.461% kept HN GLU- 29 - HN LEU 80 12.500% * 15.3746% (0.54 1.00 0.43 0.12) = 15.375% kept HN GLN 30 - HN LEU 80 12.500% * 11.1502% (0.16 1.00 1.09 1.02) = 11.150% kept T HN ASP- 86 - HN ALA 34 12.500% * 2.9004% (0.22 10.00 0.02 0.02) = 2.900% kept HN VAL 18 - HN LEU 80 12.500% * 0.8473% (0.65 1.00 0.02 0.02) = 0.847% HN ASP- 86 - HN LEU 80 12.500% * 0.2598% (0.20 1.00 0.02 0.02) = 0.260% Peak 1323 (8.28, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.383, support = 0.806, residual support = 0.869: HN GLU- 29 - HN ALA 34 12.500% * 30.4376% (0.41 1.00 0.85 1.97) = 30.438% kept HN VAL 18 - HN ALA 34 12.500% * 18.9557% (0.63 1.00 0.35 0.02) = 18.956% kept HN GLU- 29 - HN LEU 80 12.500% * 18.8066% (0.50 1.00 0.43 0.12) = 18.807% kept HN GLN 30 - HN ALA 34 12.500% * 15.6611% (0.11 1.00 1.70 0.76) = 15.661% kept HN GLN 30 - HN LEU 80 12.500% * 12.1508% (0.13 1.00 1.09 1.02) = 12.151% kept T HN ASP- 86 - HN ALA 34 12.500% * 2.3826% (0.14 10.00 0.02 0.02) = 2.383% kept HN VAL 18 - HN LEU 80 12.500% * 1.3176% (0.76 1.00 0.02 0.02) = 1.318% kept HN ASP- 86 - HN LEU 80 12.500% * 0.2882% (0.17 1.00 0.02 0.02) = 0.288% Peak 1325 (8.38, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.552, support = 3.05, residual support = 9.61: T HN ASN 35 - HN ALA 34 12.500% * 74.9159% (0.54 10.00 3.86 12.70) = 74.916% kept T HN ASN 35 - HN LEU 80 12.500% * 15.3178% (0.65 10.00 0.34 0.02) = 15.318% kept HN ALA 12 - HN ALA 34 12.500% * 4.6486% (0.78 1.00 0.85 0.50) = 4.649% kept HN LEU 115 - HN LEU 80 12.500% * 2.7038% (0.29 1.00 1.33 0.72) = 2.704% kept HN LEU 115 - HN ALA 34 12.500% * 2.2078% (0.24 1.00 1.31 2.18) = 2.208% kept HN ALA 12 - HN LEU 80 12.500% * 0.1316% (0.94 1.00 0.02 0.02) = 0.132% HN PHE 97 - HN LEU 80 12.500% * 0.0407% (0.29 1.00 0.02 0.02) = 0.041% HN PHE 97 - HN ALA 34 12.500% * 0.0337% (0.24 1.00 0.02 0.02) = 0.034% Peak 1326 (7.29, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.86, support = 3.64, residual support = 16.0: HN LYS+ 81 - HN LEU 80 12.500% * 67.3443% (0.94 4.38 23.00) = 67.344% kept HN LYS+ 81 - HN ALA 34 12.500% * 29.0600% (0.78 2.29 1.42) = 29.060% kept HE3 TRP 27 - HN LEU 80 12.500% * 2.2481% (0.15 0.94 4.52) = 2.248% kept HE3 TRP 27 - HN ALA 34 12.500% * 0.6065% (0.12 0.31 0.02) = 0.607% QD PHE 60 - HN LEU 80 12.500% * 0.2782% (0.85 0.02 0.02) = 0.278% QD PHE 60 - HN ALA 34 12.500% * 0.2300% (0.70 0.02 0.02) = 0.230% HN LYS+ 66 - HN LEU 80 12.500% * 0.1275% (0.39 0.02 0.02) = 0.128% HN LYS+ 66 - HN ALA 34 12.500% * 0.1054% (0.32 0.02 0.02) = 0.105% Peak 1327 (1.34, 8.16, 121.97 ppm): 13 chemical-shift based assignments, quality = 0.567, support = 1.07, residual support = 0.578: HG2 LYS+ 111 - HN GLU- 114 7.692% * 35.7948% (0.73 0.63 0.36) = 35.795% kept HB2 LYS+ 112 - HN GLU- 114 7.692% * 30.6011% (0.15 2.53 1.44) = 30.601% kept QB ALA 84 - HN GLU- 114 7.692% * 20.6538% (0.80 0.33 0.02) = 20.654% kept HG3 LYS+ 106 - HN GLU- 114 7.692% * 1.7940% (0.22 0.10 0.02) = 1.794% kept HB3 ASP- 44 - HN GLU- 114 7.692% * 1.5670% (1.00 0.02 0.02) = 1.567% kept HB2 LEU 63 - HN GLU- 114 7.692% * 1.5360% (0.98 0.02 0.02) = 1.536% kept QB ALA 124 - HN GLU- 114 7.692% * 1.5122% (0.97 0.02 0.02) = 1.512% kept HB3 LEU 80 - HN GLU- 114 7.692% * 1.4465% (0.92 0.02 0.02) = 1.447% kept HG LEU 98 - HN GLU- 114 7.692% * 1.4053% (0.90 0.02 0.02) = 1.405% kept HB2 LEU 31 - HN GLU- 114 7.692% * 1.2547% (0.80 0.02 0.22) = 1.255% kept HB3 PRO 93 - HN GLU- 114 7.692% * 1.1975% (0.76 0.02 0.02) = 1.198% kept HG2 LYS+ 99 - HN GLU- 114 7.692% * 0.7025% (0.45 0.02 0.02) = 0.703% HG2 LYS+ 38 - HN GLU- 114 7.692% * 0.5345% (0.34 0.02 0.02) = 0.535% Peaks: selected : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 240 with multiple volume contributions : 723 eliminated by violation filter : 0 Peaks: selected : 1094 without assignment : 45 with assignment : 1049 with unique assignment : 348 with multiple assignment : 701 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 920 Atoms with eliminated volume contribution > 2.5: HN ASP- 44 3.0 Peak 1 (4.29, 4.29, 56.56 ppm): 2 diagonal assignments: * HA MET 11 - HA MET 11 (1.00) kept HA GLU- 14 - HA GLU- 14 (0.16) kept Peak 4 (2.08, 4.29, 56.56 ppm): 16 chemical-shift based assignments, quality = 0.846, support = 3.01, residual support = 31.6: * O T HG2 MET 11 - HA MET 11 6.250% * 58.5492% (1.00 10.0 10.00 3.80 39.57) = 58.549% kept O T HB2 GLU- 14 - HA GLU- 14 6.250% * 22.9254% (0.39 10.0 10.00 2.96 36.54) = 22.925% kept T HB2 GLU- 14 - HA MET 11 6.250% * 17.1602% (1.00 1.0 10.00 0.59 0.11) = 17.160% kept HG2 PRO 58 - HA MET 11 6.250% * 0.8230% (0.98 1.0 1.00 0.29 0.02) = 0.823% T HG2 MET 11 - HA GLU- 14 6.250% * 0.2298% (0.39 1.0 10.00 0.02 0.11) = 0.230% T HB2 ARG+ 54 - HA MET 11 6.250% * 0.1025% (0.18 1.0 10.00 0.02 0.02) = 0.103% HG3 PRO 52 - HA MET 11 6.250% * 0.0574% (0.98 1.0 1.00 0.02 0.02) = 0.057% T HB2 ARG+ 54 - HA GLU- 14 6.250% * 0.0402% (0.07 1.0 10.00 0.02 0.02) = 0.040% HB2 PRO 93 - HA MET 11 6.250% * 0.0241% (0.41 1.0 1.00 0.02 0.02) = 0.024% HG2 PRO 58 - HA GLU- 14 6.250% * 0.0225% (0.38 1.0 1.00 0.02 0.02) = 0.023% HG3 PRO 52 - HA GLU- 14 6.250% * 0.0225% (0.38 1.0 1.00 0.02 0.02) = 0.023% HB2 PRO 68 - HA MET 11 6.250% * 0.0163% (0.28 1.0 1.00 0.02 0.02) = 0.016% HB2 PRO 93 - HA GLU- 14 6.250% * 0.0094% (0.16 1.0 1.00 0.02 0.02) = 0.009% HB VAL 108 - HA MET 11 6.250% * 0.0079% (0.14 1.0 1.00 0.02 0.02) = 0.008% HB2 PRO 68 - HA GLU- 14 6.250% * 0.0064% (0.11 1.0 1.00 0.02 0.02) = 0.006% HB VAL 108 - HA GLU- 14 6.250% * 0.0031% (0.05 1.0 1.00 0.02 0.02) = 0.003% Peak 5 (1.92, 4.29, 56.56 ppm): 14 chemical-shift based assignments, quality = 0.836, support = 3.34, residual support = 35.3: * O T HG3 MET 11 - HA MET 11 7.143% * 66.4740% (1.00 10.0 10.00 3.89 39.57) = 66.474% kept O T HB3 GLU- 14 - HA GLU- 14 7.143% * 24.6765% (0.37 10.0 10.00 2.96 36.54) = 24.677% kept T HB3 GLU- 14 - HA MET 11 7.143% * 8.4130% (0.95 1.0 10.00 0.27 0.11) = 8.413% kept T HG3 MET 11 - HA GLU- 14 7.143% * 0.2609% (0.39 1.0 10.00 0.02 0.11) = 0.261% HB3 MET 96 - HA MET 11 7.143% * 0.0457% (0.69 1.0 1.00 0.02 0.02) = 0.046% HB3 PRO 58 - HA MET 11 7.143% * 0.0298% (0.45 1.0 1.00 0.02 0.02) = 0.030% HB2 LEU 40 - HA MET 11 7.143% * 0.0205% (0.31 1.0 1.00 0.02 0.02) = 0.021% HB2 MET 92 - HA MET 11 7.143% * 0.0185% (0.28 1.0 1.00 0.02 0.02) = 0.018% HB3 MET 96 - HA GLU- 14 7.143% * 0.0179% (0.27 1.0 1.00 0.02 0.02) = 0.018% HB3 PRO 58 - HA GLU- 14 7.143% * 0.0117% (0.18 1.0 1.00 0.02 0.02) = 0.012% HB3 GLN 30 - HA MET 11 7.143% * 0.0116% (0.18 1.0 1.00 0.02 0.02) = 0.012% HB2 LEU 40 - HA GLU- 14 7.143% * 0.0081% (0.12 1.0 1.00 0.02 0.02) = 0.008% HB2 MET 92 - HA GLU- 14 7.143% * 0.0073% (0.11 1.0 1.00 0.02 0.02) = 0.007% HB3 GLN 30 - HA GLU- 14 7.143% * 0.0046% (0.07 1.0 1.00 0.02 0.02) = 0.005% Peak 6 (4.29, 2.08, 30.22 ppm): 36 chemical-shift based assignments, quality = 0.811, support = 3.33, residual support = 33.8: * O T HA MET 11 - HG2 MET 11 2.778% * 73.5519% (1.00 10.0 10.00 3.80 39.57) = 73.552% kept O T HA GLU- 14 - HB2 GLU- 14 2.778% * 11.3235% (0.15 10.0 10.00 2.96 36.54) = 11.323% kept T HA MET 11 - HB2 GLU- 14 2.778% * 8.0907% (0.37 1.0 10.00 0.59 0.11) = 8.091% kept HA ALA 12 - HG2 MET 11 2.778% * 5.3354% (0.53 1.0 1.00 2.76 10.70) = 5.335% kept HA ALA 12 - HB2 GLU- 14 2.778% * 0.6481% (0.20 1.0 1.00 0.89 0.02) = 0.648% T HA GLU- 14 - HG2 MET 11 2.778% * 0.3024% (0.41 1.0 10.00 0.02 0.11) = 0.302% HA ASP- 44 - HG2 MET 11 2.778% * 0.0734% (1.00 1.0 1.00 0.02 0.02) = 0.073% HB THR 77 - HG2 MET 11 2.778% * 0.0721% (0.98 1.0 1.00 0.02 0.02) = 0.072% HA SER 85 - HG2 MET 11 2.778% * 0.0721% (0.98 1.0 1.00 0.02 0.02) = 0.072% T HA MET 11 - HB2 ARG+ 54 2.778% * 0.0711% (0.10 1.0 10.00 0.02 0.02) = 0.071% HA ILE 103 - HG2 MET 11 2.778% * 0.0679% (0.92 1.0 1.00 0.02 0.02) = 0.068% HA GLU- 79 - HG2 MET 11 2.778% * 0.0416% (0.57 1.0 1.00 0.02 0.02) = 0.042% HA ASP- 86 - HG2 MET 11 2.778% * 0.0358% (0.49 1.0 1.00 0.02 0.02) = 0.036% HA THR 39 - HG2 MET 11 2.778% * 0.0358% (0.49 1.0 1.00 0.02 0.02) = 0.036% T HA GLU- 14 - HB2 ARG+ 54 2.778% * 0.0292% (0.04 1.0 10.00 0.02 0.02) = 0.029% HA1 GLY 51 - HG2 MET 11 2.778% * 0.0276% (0.38 1.0 1.00 0.02 0.02) = 0.028% HA ASP- 44 - HB2 GLU- 14 2.778% * 0.0275% (0.37 1.0 1.00 0.02 0.02) = 0.027% HB THR 77 - HB2 GLU- 14 2.778% * 0.0270% (0.37 1.0 1.00 0.02 0.02) = 0.027% HA SER 85 - HB2 GLU- 14 2.778% * 0.0270% (0.37 1.0 1.00 0.02 0.02) = 0.027% HA ILE 103 - HB2 GLU- 14 2.778% * 0.0254% (0.35 1.0 1.00 0.02 0.02) = 0.025% HA GLU- 79 - HB2 GLU- 14 2.778% * 0.0156% (0.21 1.0 1.00 0.02 0.02) = 0.016% HA THR 39 - HB2 GLU- 14 2.778% * 0.0134% (0.18 1.0 1.00 0.02 0.02) = 0.013% HA ASP- 86 - HB2 GLU- 14 2.778% * 0.0134% (0.18 1.0 1.00 0.02 0.02) = 0.013% HA ALA 57 - HG2 MET 11 2.778% * 0.0113% (0.15 1.0 1.00 0.02 0.02) = 0.011% HA1 GLY 51 - HB2 GLU- 14 2.778% * 0.0103% (0.14 1.0 1.00 0.02 0.02) = 0.010% HA ASP- 44 - HB2 ARG+ 54 2.778% * 0.0071% (0.10 1.0 1.00 0.02 0.02) = 0.007% HB THR 77 - HB2 ARG+ 54 2.778% * 0.0070% (0.09 1.0 1.00 0.02 0.02) = 0.007% HA SER 85 - HB2 ARG+ 54 2.778% * 0.0070% (0.09 1.0 1.00 0.02 0.02) = 0.007% HA ILE 103 - HB2 ARG+ 54 2.778% * 0.0066% (0.09 1.0 1.00 0.02 0.02) = 0.007% HA ALA 57 - HB2 GLU- 14 2.778% * 0.0042% (0.06 1.0 1.00 0.02 0.02) = 0.004% HA GLU- 79 - HB2 ARG+ 54 2.778% * 0.0040% (0.05 1.0 1.00 0.02 0.02) = 0.004% HA ALA 12 - HB2 ARG+ 54 2.778% * 0.0037% (0.05 1.0 1.00 0.02 0.02) = 0.004% HA ASP- 86 - HB2 ARG+ 54 2.778% * 0.0035% (0.05 1.0 1.00 0.02 0.02) = 0.003% HA THR 39 - HB2 ARG+ 54 2.778% * 0.0035% (0.05 1.0 1.00 0.02 0.23) = 0.003% HA1 GLY 51 - HB2 ARG+ 54 2.778% * 0.0027% (0.04 1.0 1.00 0.02 0.02) = 0.003% HA ALA 57 - HB2 ARG+ 54 2.778% * 0.0011% (0.01 1.0 1.00 0.02 0.15) = 0.001% Peak 7 (2.29, 2.08, 30.22 ppm): 33 chemical-shift based assignments, quality = 0.727, support = 2.72, residual support = 30.6: * O T QB MET 11 - HG2 MET 11 3.030% * 63.5393% (1.00 10.0 10.00 3.09 39.57) = 63.539% kept T QG GLU- 15 - HB2 GLU- 14 3.030% * 17.0030% (0.27 1.0 10.00 1.97 3.02) = 17.003% kept O T QG GLU- 14 - HB2 GLU- 14 3.030% * 13.4711% (0.21 10.0 10.00 3.00 36.54) = 13.471% kept T QB MET 11 - HB2 GLU- 14 3.030% * 4.4231% (0.37 1.0 10.00 0.37 0.11) = 4.423% kept T QG GLU- 15 - HG2 MET 11 3.030% * 0.4614% (0.73 1.0 10.00 0.02 0.02) = 0.461% T QG GLU- 14 - HG2 MET 11 3.030% * 0.3597% (0.57 1.0 10.00 0.02 0.11) = 0.360% T HG3 GLU- 36 - HG2 MET 11 3.030% * 0.2385% (0.38 1.0 10.00 0.02 0.02) = 0.238% T HG3 GLU- 36 - HB2 GLU- 14 3.030% * 0.0893% (0.14 1.0 10.00 0.02 0.02) = 0.089% T QB MET 11 - HB2 ARG+ 54 3.030% * 0.0614% (0.10 1.0 10.00 0.02 0.02) = 0.061% T QG GLU- 15 - HB2 ARG+ 54 3.030% * 0.0446% (0.07 1.0 10.00 0.02 0.02) = 0.045% HB2 ASP- 44 - HG2 MET 11 3.030% * 0.0385% (0.61 1.0 1.00 0.02 0.02) = 0.039% T QG GLU- 14 - HB2 ARG+ 54 3.030% * 0.0348% (0.05 1.0 10.00 0.02 0.02) = 0.035% HB3 PHE 72 - HG2 MET 11 3.030% * 0.0309% (0.49 1.0 1.00 0.02 0.02) = 0.031% QG GLN 90 - HG2 MET 11 3.030% * 0.0261% (0.41 1.0 1.00 0.02 0.02) = 0.026% HG2 MET 92 - HG2 MET 11 3.030% * 0.0238% (0.38 1.0 1.00 0.02 0.02) = 0.024% T HG3 GLU- 36 - HB2 ARG+ 54 3.030% * 0.0231% (0.04 1.0 10.00 0.02 0.02) = 0.023% QG GLU- 114 - HG2 MET 11 3.030% * 0.0196% (0.31 1.0 1.00 0.02 0.02) = 0.020% HB2 GLU- 79 - HG2 MET 11 3.030% * 0.0158% (0.25 1.0 1.00 0.02 0.02) = 0.016% HB2 ASP- 44 - HB2 GLU- 14 3.030% * 0.0144% (0.23 1.0 1.00 0.02 0.02) = 0.014% HB3 PHE 72 - HB2 GLU- 14 3.030% * 0.0116% (0.18 1.0 1.00 0.02 0.02) = 0.012% HG12 ILE 119 - HG2 MET 11 3.030% * 0.0098% (0.15 1.0 1.00 0.02 0.02) = 0.010% QG GLN 90 - HB2 GLU- 14 3.030% * 0.0098% (0.15 1.0 1.00 0.02 0.02) = 0.010% T HG12 ILE 119 - HB2 ARG+ 54 3.030% * 0.0095% (0.01 1.0 10.00 0.02 0.02) = 0.009% HG2 MET 92 - HB2 GLU- 14 3.030% * 0.0089% (0.14 1.0 1.00 0.02 0.02) = 0.009% QG GLU- 114 - HB2 GLU- 14 3.030% * 0.0073% (0.12 1.0 1.00 0.02 0.02) = 0.007% HB2 GLU- 79 - HB2 GLU- 14 3.030% * 0.0059% (0.09 1.0 1.00 0.02 0.02) = 0.006% HB2 ASP- 44 - HB2 ARG+ 54 3.030% * 0.0037% (0.06 1.0 1.00 0.02 0.02) = 0.004% HG12 ILE 119 - HB2 GLU- 14 3.030% * 0.0037% (0.06 1.0 1.00 0.02 0.02) = 0.004% HB3 PHE 72 - HB2 ARG+ 54 3.030% * 0.0030% (0.05 1.0 1.00 0.02 0.02) = 0.003% QG GLN 90 - HB2 ARG+ 54 3.030% * 0.0025% (0.04 1.0 1.00 0.02 0.02) = 0.003% HG2 MET 92 - HB2 ARG+ 54 3.030% * 0.0023% (0.04 1.0 1.00 0.02 0.02) = 0.002% QG GLU- 114 - HB2 ARG+ 54 3.030% * 0.0019% (0.03 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 79 - HB2 ARG+ 54 3.030% * 0.0015% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 9 (2.08, 2.08, 30.22 ppm): 3 diagonal assignments: * HG2 MET 11 - HG2 MET 11 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.37) kept HB2 ARG+ 54 - HB2 ARG+ 54 (0.02) kept Peak 10 (1.92, 2.08, 30.22 ppm): 21 chemical-shift based assignments, quality = 0.805, support = 3.01, residual support = 33.6: * O T HG3 MET 11 - HG2 MET 11 4.762% * 63.9370% (1.00 10.0 10.00 3.58 39.57) = 63.937% kept O T HB3 GLU- 14 - HB2 GLU- 14 4.762% * 22.6491% (0.35 10.0 10.00 3.00 36.54) = 22.649% kept T HB3 GLU- 14 - HG2 MET 11 4.762% * 6.5891% (0.95 1.0 10.00 0.22 0.11) = 6.589% kept T HG3 MET 11 - HB2 GLU- 14 4.762% * 6.1618% (0.37 1.0 10.00 0.51 0.11) = 6.162% kept T HB3 PRO 58 - HG2 MET 11 4.762% * 0.2866% (0.45 1.0 10.00 0.02 0.02) = 0.287% T HB3 PRO 58 - HB2 GLU- 14 4.762% * 0.1073% (0.17 1.0 10.00 0.02 0.02) = 0.107% T HG3 MET 11 - HB2 ARG+ 54 4.762% * 0.0618% (0.10 1.0 10.00 0.02 0.02) = 0.062% T HB3 GLU- 14 - HB2 ARG+ 54 4.762% * 0.0585% (0.09 1.0 10.00 0.02 0.02) = 0.058% HB3 MET 96 - HG2 MET 11 4.762% * 0.0439% (0.69 1.0 1.00 0.02 0.02) = 0.044% HB2 LEU 40 - HG2 MET 11 4.762% * 0.0197% (0.31 1.0 1.00 0.02 0.02) = 0.020% HB2 MET 92 - HG2 MET 11 4.762% * 0.0178% (0.28 1.0 1.00 0.02 0.02) = 0.018% HB3 MET 96 - HB2 GLU- 14 4.762% * 0.0164% (0.26 1.0 1.00 0.02 0.02) = 0.016% HB3 GLN 30 - HG2 MET 11 4.762% * 0.0112% (0.18 1.0 1.00 0.02 0.02) = 0.011% T HB3 GLN 30 - HB2 ARG+ 54 4.762% * 0.0108% (0.02 1.0 10.00 0.02 0.02) = 0.011% HB2 LEU 40 - HB2 GLU- 14 4.762% * 0.0074% (0.12 1.0 1.00 0.02 0.02) = 0.007% HB2 MET 92 - HB2 GLU- 14 4.762% * 0.0067% (0.10 1.0 1.00 0.02 0.02) = 0.007% HB3 MET 96 - HB2 ARG+ 54 4.762% * 0.0042% (0.07 1.0 1.00 0.02 0.02) = 0.004% HB3 GLN 30 - HB2 GLU- 14 4.762% * 0.0042% (0.07 1.0 1.00 0.02 0.02) = 0.004% HB3 PRO 58 - HB2 ARG+ 54 4.762% * 0.0028% (0.04 1.0 1.00 0.02 0.02) = 0.003% HB2 LEU 40 - HB2 ARG+ 54 4.762% * 0.0019% (0.03 1.0 1.00 0.02 0.02) = 0.002% HB2 MET 92 - HB2 ARG+ 54 4.762% * 0.0017% (0.03 1.0 1.00 0.02 0.02) = 0.002% Peak 11 (4.29, 1.92, 30.22 ppm): 24 chemical-shift based assignments, quality = 0.842, support = 3.55, residual support = 35.7: * O T HA MET 11 - HG3 MET 11 4.167% * 78.1567% (1.00 10.0 10.00 3.89 39.57) = 78.157% kept O T HA GLU- 14 - HB3 GLU- 14 4.167% * 11.4075% (0.15 10.0 10.00 2.96 36.54) = 11.408% kept HA ALA 12 - HG3 MET 11 4.167% * 5.7573% (0.53 1.0 1.00 2.80 10.70) = 5.757% kept T HA MET 11 - HB3 GLU- 14 4.167% * 3.7124% (0.36 1.0 10.00 0.27 0.11) = 3.712% kept T HA GLU- 14 - HG3 MET 11 4.167% * 0.3213% (0.41 1.0 10.00 0.02 0.11) = 0.321% HA ASP- 44 - HG3 MET 11 4.167% * 0.0780% (1.00 1.0 1.00 0.02 0.02) = 0.078% HA SER 85 - HG3 MET 11 4.167% * 0.0766% (0.98 1.0 1.00 0.02 0.02) = 0.077% HB THR 77 - HG3 MET 11 4.167% * 0.0766% (0.98 1.0 1.00 0.02 0.02) = 0.077% HA ILE 103 - HG3 MET 11 4.167% * 0.0721% (0.92 1.0 1.00 0.02 0.02) = 0.072% HA GLU- 79 - HG3 MET 11 4.167% * 0.0442% (0.57 1.0 1.00 0.02 0.02) = 0.044% HA ASP- 86 - HG3 MET 11 4.167% * 0.0380% (0.49 1.0 1.00 0.02 0.02) = 0.038% HA THR 39 - HG3 MET 11 4.167% * 0.0380% (0.49 1.0 1.00 0.02 0.02) = 0.038% HA1 GLY 51 - HG3 MET 11 4.167% * 0.0293% (0.38 1.0 1.00 0.02 0.02) = 0.029% HA ASP- 44 - HB3 GLU- 14 4.167% * 0.0277% (0.35 1.0 1.00 0.02 0.02) = 0.028% HA SER 85 - HB3 GLU- 14 4.167% * 0.0272% (0.35 1.0 1.00 0.02 0.02) = 0.027% HB THR 77 - HB3 GLU- 14 4.167% * 0.0272% (0.35 1.0 1.00 0.02 0.02) = 0.027% HA ILE 103 - HB3 GLU- 14 4.167% * 0.0256% (0.33 1.0 1.00 0.02 0.02) = 0.026% HA GLU- 79 - HB3 GLU- 14 4.167% * 0.0157% (0.20 1.0 1.00 0.02 0.02) = 0.016% HA ALA 12 - HB3 GLU- 14 4.167% * 0.0146% (0.19 1.0 1.00 0.02 0.02) = 0.015% HA ASP- 86 - HB3 GLU- 14 4.167% * 0.0135% (0.17 1.0 1.00 0.02 0.02) = 0.014% HA THR 39 - HB3 GLU- 14 4.167% * 0.0135% (0.17 1.0 1.00 0.02 0.02) = 0.014% HA ALA 57 - HG3 MET 11 4.167% * 0.0121% (0.15 1.0 1.00 0.02 0.02) = 0.012% HA1 GLY 51 - HB3 GLU- 14 4.167% * 0.0104% (0.13 1.0 1.00 0.02 0.02) = 0.010% HA ALA 57 - HB3 GLU- 14 4.167% * 0.0043% (0.05 1.0 1.00 0.02 0.02) = 0.004% Peak 12 (2.29, 1.92, 30.22 ppm): 22 chemical-shift based assignments, quality = 0.74, support = 2.81, residual support = 31.5: * O T QB MET 11 - HG3 MET 11 4.545% * 66.1251% (1.00 10.0 10.00 3.19 39.57) = 66.125% kept T QG GLU- 15 - HB3 GLU- 14 4.545% * 16.0197% (0.26 1.0 10.00 1.88 3.02) = 16.020% kept O T QG GLU- 14 - HB3 GLU- 14 4.545% * 13.2912% (0.20 10.0 10.00 3.00 36.54) = 13.291% kept T QB MET 11 - HB3 GLU- 14 4.545% * 3.1409% (0.36 1.0 10.00 0.27 0.11) = 3.141% kept T QG GLU- 15 - HG3 MET 11 4.545% * 0.4802% (0.73 1.0 10.00 0.02 0.02) = 0.480% T QG GLU- 14 - HG3 MET 11 4.545% * 0.3744% (0.57 1.0 10.00 0.02 0.11) = 0.374% T HG3 GLU- 36 - HG3 MET 11 4.545% * 0.2482% (0.38 1.0 10.00 0.02 0.02) = 0.248% T HG3 GLU- 36 - HB3 GLU- 14 4.545% * 0.0881% (0.13 1.0 10.00 0.02 0.02) = 0.088% HB2 ASP- 44 - HG3 MET 11 4.545% * 0.0401% (0.61 1.0 1.00 0.02 0.02) = 0.040% HB3 PHE 72 - HG3 MET 11 4.545% * 0.0322% (0.49 1.0 1.00 0.02 0.02) = 0.032% QG GLN 90 - HG3 MET 11 4.545% * 0.0272% (0.41 1.0 1.00 0.02 0.02) = 0.027% HG2 MET 92 - HG3 MET 11 4.545% * 0.0248% (0.38 1.0 1.00 0.02 0.02) = 0.025% QG GLU- 114 - HG3 MET 11 4.545% * 0.0204% (0.31 1.0 1.00 0.02 0.02) = 0.020% HB2 GLU- 79 - HG3 MET 11 4.545% * 0.0165% (0.25 1.0 1.00 0.02 0.02) = 0.016% HB2 ASP- 44 - HB3 GLU- 14 4.545% * 0.0142% (0.22 1.0 1.00 0.02 0.02) = 0.014% HB3 PHE 72 - HB3 GLU- 14 4.545% * 0.0114% (0.17 1.0 1.00 0.02 0.02) = 0.011% HG12 ILE 119 - HG3 MET 11 4.545% * 0.0102% (0.15 1.0 1.00 0.02 0.02) = 0.010% QG GLN 90 - HB3 GLU- 14 4.545% * 0.0097% (0.15 1.0 1.00 0.02 0.02) = 0.010% HG2 MET 92 - HB3 GLU- 14 4.545% * 0.0088% (0.13 1.0 1.00 0.02 0.02) = 0.009% QG GLU- 114 - HB3 GLU- 14 4.545% * 0.0072% (0.11 1.0 1.00 0.02 0.02) = 0.007% HB2 GLU- 79 - HB3 GLU- 14 4.545% * 0.0059% (0.09 1.0 1.00 0.02 0.02) = 0.006% HG12 ILE 119 - HB3 GLU- 14 4.545% * 0.0036% (0.05 1.0 1.00 0.02 0.02) = 0.004% Peak 14 (2.08, 1.92, 30.22 ppm): 16 chemical-shift based assignments, quality = 0.828, support = 3.1, residual support = 34.9: * O T HG2 MET 11 - HG3 MET 11 6.250% * 66.3838% (1.00 10.0 10.00 3.58 39.57) = 66.384% kept O T HB2 GLU- 14 - HB3 GLU- 14 6.250% * 23.5159% (0.35 10.0 10.00 3.00 36.54) = 23.516% kept T HG2 PRO 58 - HG3 MET 11 6.250% * 8.2737% (0.98 1.0 10.00 0.25 0.02) = 8.274% kept T HB2 GLU- 14 - HG3 MET 11 6.250% * 0.6624% (1.00 1.0 10.00 0.02 0.11) = 0.662% T HG3 PRO 52 - HG3 MET 11 6.250% * 0.6507% (0.98 1.0 10.00 0.02 0.02) = 0.651% T HG2 MET 11 - HB3 GLU- 14 6.250% * 0.2357% (0.36 1.0 10.00 0.02 0.11) = 0.236% T HB2 ARG+ 54 - HG3 MET 11 6.250% * 0.1163% (0.18 1.0 10.00 0.02 0.02) = 0.116% T HB2 ARG+ 54 - HB3 GLU- 14 6.250% * 0.0413% (0.06 1.0 10.00 0.02 0.02) = 0.041% HB2 PRO 93 - HG3 MET 11 6.250% * 0.0273% (0.41 1.0 1.00 0.02 0.02) = 0.027% HG2 PRO 58 - HB3 GLU- 14 6.250% * 0.0231% (0.35 1.0 1.00 0.02 0.02) = 0.023% HG3 PRO 52 - HB3 GLU- 14 6.250% * 0.0231% (0.35 1.0 1.00 0.02 0.02) = 0.023% HB2 PRO 68 - HG3 MET 11 6.250% * 0.0185% (0.28 1.0 1.00 0.02 0.02) = 0.018% HB2 PRO 93 - HB3 GLU- 14 6.250% * 0.0097% (0.15 1.0 1.00 0.02 0.02) = 0.010% HB VAL 108 - HG3 MET 11 6.250% * 0.0090% (0.14 1.0 1.00 0.02 0.02) = 0.009% HB2 PRO 68 - HB3 GLU- 14 6.250% * 0.0066% (0.10 1.0 1.00 0.02 0.02) = 0.007% HB VAL 108 - HB3 GLU- 14 6.250% * 0.0032% (0.05 1.0 1.00 0.02 0.02) = 0.003% Peak 15 (1.92, 1.92, 30.22 ppm): 2 diagonal assignments: * HG3 MET 11 - HG3 MET 11 (1.00) kept HB3 GLU- 14 - HB3 GLU- 14 (0.34) kept Peak 16 (4.29, 2.29, 36.10 ppm): 48 chemical-shift based assignments, quality = 0.797, support = 3.03, residual support = 34.2: * O T HA MET 11 - QB MET 11 2.083% * 75.3758% (1.00 10.0 10.00 3.35 39.57) = 75.376% kept O T HA GLU- 14 - QG GLU- 14 2.083% * 10.0563% (0.13 10.0 10.00 2.78 36.54) = 10.056% kept T HA GLU- 14 - QG GLU- 15 2.083% * 7.0085% (0.10 1.0 10.00 1.88 3.02) = 7.008% kept HA ALA 12 - QB MET 11 2.083% * 4.3932% (0.53 1.0 1.00 2.22 10.70) = 4.393% kept T HA ASP- 44 - QB MET 11 2.083% * 0.7521% (1.00 1.0 10.00 0.02 0.02) = 0.752% T HA GLU- 79 - QB MET 11 2.083% * 0.4267% (0.57 1.0 10.00 0.02 0.02) = 0.427% T HA GLU- 14 - QB MET 11 2.083% * 0.3099% (0.41 1.0 10.00 0.02 0.11) = 0.310% T HA MET 11 - QG GLU- 14 2.083% * 0.2446% (0.32 1.0 10.00 0.02 0.11) = 0.245% T HA ASP- 44 - QG GLU- 14 2.083% * 0.2441% (0.32 1.0 10.00 0.02 0.02) = 0.244% T HA MET 11 - QG GLU- 15 2.083% * 0.1817% (0.24 1.0 10.00 0.02 0.02) = 0.182% T HA ASP- 44 - QG GLU- 15 2.083% * 0.1813% (0.24 1.0 10.00 0.02 0.02) = 0.181% HA ALA 12 - QG GLU- 14 2.083% * 0.1526% (0.17 1.0 1.00 0.24 0.02) = 0.153% HA SER 85 - QB MET 11 2.083% * 0.0739% (0.98 1.0 1.00 0.02 0.02) = 0.074% HB THR 77 - QB MET 11 2.083% * 0.0739% (0.98 1.0 1.00 0.02 0.02) = 0.074% HA ILE 103 - QB MET 11 2.083% * 0.0696% (0.92 1.0 1.00 0.02 0.02) = 0.070% T HA GLU- 79 - HG3 GLU- 36 2.083% * 0.0532% (0.07 1.0 10.00 0.02 0.02) = 0.053% HA ASP- 86 - QB MET 11 2.083% * 0.0367% (0.49 1.0 1.00 0.02 0.02) = 0.037% HA THR 39 - QB MET 11 2.083% * 0.0367% (0.49 1.0 1.00 0.02 0.02) = 0.037% HA1 GLY 51 - QB MET 11 2.083% * 0.0283% (0.38 1.0 1.00 0.02 0.02) = 0.028% HA SER 85 - QG GLU- 14 2.083% * 0.0240% (0.32 1.0 1.00 0.02 0.02) = 0.024% HB THR 77 - QG GLU- 14 2.083% * 0.0240% (0.32 1.0 1.00 0.02 0.02) = 0.024% HA ILE 103 - QG GLU- 14 2.083% * 0.0226% (0.30 1.0 1.00 0.02 0.02) = 0.023% HB THR 77 - QG GLU- 15 2.083% * 0.0178% (0.24 1.0 1.00 0.02 0.02) = 0.018% HA SER 85 - QG GLU- 15 2.083% * 0.0178% (0.24 1.0 1.00 0.02 0.02) = 0.018% HA ILE 103 - QG GLU- 15 2.083% * 0.0168% (0.22 1.0 1.00 0.02 0.02) = 0.017% HA GLU- 79 - QG GLU- 14 2.083% * 0.0138% (0.18 1.0 1.00 0.02 0.02) = 0.014% HA ASP- 86 - QG GLU- 14 2.083% * 0.0119% (0.16 1.0 1.00 0.02 0.02) = 0.012% HA THR 39 - QG GLU- 14 2.083% * 0.0119% (0.16 1.0 1.00 0.02 0.02) = 0.012% HA ALA 57 - QB MET 11 2.083% * 0.0116% (0.15 1.0 1.00 0.02 0.02) = 0.012% HA GLU- 79 - QG GLU- 15 2.083% * 0.0103% (0.14 1.0 1.00 0.02 0.02) = 0.010% HA ALA 12 - QG GLU- 15 2.083% * 0.0096% (0.13 1.0 1.00 0.02 0.02) = 0.010% HA MET 11 - HG3 GLU- 36 2.083% * 0.0094% (0.12 1.0 1.00 0.02 0.02) = 0.009% HA ASP- 44 - HG3 GLU- 36 2.083% * 0.0094% (0.12 1.0 1.00 0.02 0.02) = 0.009% HA SER 85 - HG3 GLU- 36 2.083% * 0.0092% (0.12 1.0 1.00 0.02 0.02) = 0.009% HB THR 77 - HG3 GLU- 36 2.083% * 0.0092% (0.12 1.0 1.00 0.02 0.02) = 0.009% HA1 GLY 51 - QG GLU- 14 2.083% * 0.0092% (0.12 1.0 1.00 0.02 0.02) = 0.009% HA ASP- 86 - QG GLU- 15 2.083% * 0.0088% (0.12 1.0 1.00 0.02 0.02) = 0.009% HA THR 39 - QG GLU- 15 2.083% * 0.0088% (0.12 1.0 1.00 0.02 0.02) = 0.009% HA ILE 103 - HG3 GLU- 36 2.083% * 0.0087% (0.12 1.0 1.00 0.02 0.02) = 0.009% HA1 GLY 51 - QG GLU- 15 2.083% * 0.0068% (0.09 1.0 1.00 0.02 0.02) = 0.007% HA ALA 12 - HG3 GLU- 36 2.083% * 0.0049% (0.07 1.0 1.00 0.02 0.02) = 0.005% HA ASP- 86 - HG3 GLU- 36 2.083% * 0.0046% (0.06 1.0 1.00 0.02 0.02) = 0.005% HA THR 39 - HG3 GLU- 36 2.083% * 0.0046% (0.06 1.0 1.00 0.02 0.92) = 0.005% HA GLU- 14 - HG3 GLU- 36 2.083% * 0.0039% (0.05 1.0 1.00 0.02 0.02) = 0.004% HA ALA 57 - QG GLU- 14 2.083% * 0.0038% (0.05 1.0 1.00 0.02 0.02) = 0.004% HA1 GLY 51 - HG3 GLU- 36 2.083% * 0.0035% (0.05 1.0 1.00 0.02 0.02) = 0.004% HA ALA 57 - QG GLU- 15 2.083% * 0.0028% (0.04 1.0 1.00 0.02 0.02) = 0.003% HA ALA 57 - HG3 GLU- 36 2.083% * 0.0014% (0.02 1.0 1.00 0.02 0.02) = 0.001% Peak 17 (2.29, 2.29, 36.10 ppm): 4 diagonal assignments: * QB MET 11 - QB MET 11 (1.00) kept QG GLU- 14 - QG GLU- 14 (0.18) kept QG GLU- 15 - QG GLU- 15 (0.18) kept HG3 GLU- 36 - HG3 GLU- 36 (0.05) kept Peak 19 (2.08, 2.29, 36.10 ppm): 32 chemical-shift based assignments, quality = 0.753, support = 2.57, residual support = 29.2: * O T HG2 MET 11 - QB MET 11 3.125% * 55.9308% (1.00 10.0 10.00 3.09 39.57) = 55.931% kept O T HB2 GLU- 14 - QG GLU- 14 3.125% * 18.1105% (0.32 10.0 10.00 3.00 36.54) = 18.111% kept T HB2 GLU- 14 - QG GLU- 15 3.125% * 13.2399% (0.24 1.0 10.00 1.97 3.02) = 13.240% kept T HB2 GLU- 14 - QB MET 11 3.125% * 10.3739% (1.00 1.0 10.00 0.37 0.11) = 10.374% kept HG2 PRO 58 - QB MET 11 3.125% * 0.7862% (0.98 1.0 1.00 0.29 0.02) = 0.786% HG3 PRO 52 - QB MET 11 3.125% * 0.6610% (0.98 1.0 1.00 0.24 0.02) = 0.661% T HG2 MET 11 - QG GLU- 14 3.125% * 0.1815% (0.32 1.0 10.00 0.02 0.11) = 0.182% T HG2 MET 11 - QG GLU- 15 3.125% * 0.1348% (0.24 1.0 10.00 0.02 0.02) = 0.135% T HB2 ARG+ 54 - QB MET 11 3.125% * 0.0980% (0.18 1.0 10.00 0.02 0.02) = 0.098% T HG2 MET 11 - HG3 GLU- 36 3.125% * 0.0697% (0.12 1.0 10.00 0.02 0.02) = 0.070% T HB2 GLU- 14 - HG3 GLU- 36 3.125% * 0.0695% (0.12 1.0 10.00 0.02 0.02) = 0.070% T HG3 PRO 52 - HG3 GLU- 36 3.125% * 0.0683% (0.12 1.0 10.00 0.02 0.02) = 0.068% T HG2 PRO 58 - HG3 GLU- 36 3.125% * 0.0683% (0.12 1.0 10.00 0.02 0.02) = 0.068% T HB2 ARG+ 54 - QG GLU- 14 3.125% * 0.0318% (0.06 1.0 10.00 0.02 0.02) = 0.032% T HB2 ARG+ 54 - QG GLU- 15 3.125% * 0.0236% (0.04 1.0 10.00 0.02 0.02) = 0.024% HB2 PRO 93 - QB MET 11 3.125% * 0.0230% (0.41 1.0 1.00 0.02 0.02) = 0.023% HG2 PRO 58 - QG GLU- 14 3.125% * 0.0178% (0.32 1.0 1.00 0.02 0.02) = 0.018% HG3 PRO 52 - QG GLU- 14 3.125% * 0.0178% (0.32 1.0 1.00 0.02 0.02) = 0.018% HB2 PRO 68 - QB MET 11 3.125% * 0.0156% (0.28 1.0 1.00 0.02 0.02) = 0.016% HG3 PRO 52 - QG GLU- 15 3.125% * 0.0132% (0.24 1.0 1.00 0.02 0.02) = 0.013% HG2 PRO 58 - QG GLU- 15 3.125% * 0.0132% (0.24 1.0 1.00 0.02 0.02) = 0.013% T HB2 ARG+ 54 - HG3 GLU- 36 3.125% * 0.0122% (0.02 1.0 10.00 0.02 0.02) = 0.012% HB VAL 108 - QB MET 11 3.125% * 0.0076% (0.14 1.0 1.00 0.02 0.02) = 0.008% HB2 PRO 93 - QG GLU- 14 3.125% * 0.0075% (0.13 1.0 1.00 0.02 0.02) = 0.007% HB2 PRO 93 - QG GLU- 15 3.125% * 0.0055% (0.10 1.0 1.00 0.02 0.02) = 0.006% HB2 PRO 68 - QG GLU- 14 3.125% * 0.0050% (0.09 1.0 1.00 0.02 0.02) = 0.005% HB2 PRO 68 - QG GLU- 15 3.125% * 0.0037% (0.07 1.0 1.00 0.02 0.02) = 0.004% HB2 PRO 93 - HG3 GLU- 36 3.125% * 0.0029% (0.05 1.0 1.00 0.02 0.02) = 0.003% HB VAL 108 - QG GLU- 14 3.125% * 0.0025% (0.04 1.0 1.00 0.02 0.02) = 0.002% HB2 PRO 68 - HG3 GLU- 36 3.125% * 0.0019% (0.03 1.0 1.00 0.02 0.02) = 0.002% HB VAL 108 - QG GLU- 15 3.125% * 0.0018% (0.03 1.0 1.00 0.02 0.02) = 0.002% HB VAL 108 - HG3 GLU- 36 3.125% * 0.0009% (0.02 1.0 1.00 0.02 0.02) = 0.001% Peak 20 (1.92, 2.29, 36.10 ppm): 28 chemical-shift based assignments, quality = 0.76, support = 2.74, residual support = 31.0: * O T HG3 MET 11 - QB MET 11 3.571% * 60.2208% (1.00 10.0 10.00 3.19 39.57) = 60.221% kept O T HB3 GLU- 14 - QG GLU- 14 3.571% * 18.4869% (0.31 10.0 10.00 3.00 36.54) = 18.487% kept T HB3 GLU- 14 - QG GLU- 15 3.571% * 12.9058% (0.23 1.0 10.00 1.88 3.02) = 12.906% kept T HB3 GLU- 14 - QB MET 11 3.571% * 7.6216% (0.95 1.0 10.00 0.27 0.11) = 7.622% kept T HG3 MET 11 - QG GLU- 14 3.571% * 0.1954% (0.32 1.0 10.00 0.02 0.11) = 0.195% T HG3 MET 11 - QG GLU- 15 3.571% * 0.1452% (0.24 1.0 10.00 0.02 0.02) = 0.145% T HG3 MET 11 - HG3 GLU- 36 3.571% * 0.0750% (0.12 1.0 10.00 0.02 0.02) = 0.075% T HB3 GLU- 14 - HG3 GLU- 36 3.571% * 0.0710% (0.12 1.0 10.00 0.02 0.02) = 0.071% T HB2 MET 92 - QG GLU- 14 3.571% * 0.0543% (0.09 1.0 10.00 0.02 0.02) = 0.054% HB3 MET 96 - QB MET 11 3.571% * 0.0414% (0.69 1.0 1.00 0.02 0.02) = 0.041% T HB2 MET 92 - QG GLU- 15 3.571% * 0.0404% (0.07 1.0 10.00 0.02 0.02) = 0.040% HB3 PRO 58 - QB MET 11 3.571% * 0.0270% (0.45 1.0 1.00 0.02 0.02) = 0.027% HB2 LEU 40 - QB MET 11 3.571% * 0.0186% (0.31 1.0 1.00 0.02 0.02) = 0.019% HB2 MET 92 - QB MET 11 3.571% * 0.0167% (0.28 1.0 1.00 0.02 0.02) = 0.017% HB3 MET 96 - QG GLU- 14 3.571% * 0.0134% (0.22 1.0 1.00 0.02 0.02) = 0.013% HB3 GLN 30 - QB MET 11 3.571% * 0.0105% (0.18 1.0 1.00 0.02 0.02) = 0.011% HB3 MET 96 - QG GLU- 15 3.571% * 0.0100% (0.17 1.0 1.00 0.02 0.02) = 0.010% HB3 PRO 58 - QG GLU- 14 3.571% * 0.0088% (0.15 1.0 1.00 0.02 0.02) = 0.009% HB3 PRO 58 - QG GLU- 15 3.571% * 0.0065% (0.11 1.0 1.00 0.02 0.02) = 0.007% HB2 LEU 40 - QG GLU- 14 3.571% * 0.0060% (0.10 1.0 1.00 0.02 0.02) = 0.006% HB3 MET 96 - HG3 GLU- 36 3.571% * 0.0052% (0.09 1.0 1.00 0.02 0.02) = 0.005% HB2 LEU 40 - QG GLU- 15 3.571% * 0.0045% (0.07 1.0 1.00 0.02 0.02) = 0.004% HB3 GLN 30 - QG GLU- 14 3.571% * 0.0034% (0.06 1.0 1.00 0.02 0.02) = 0.003% HB3 PRO 58 - HG3 GLU- 36 3.571% * 0.0034% (0.06 1.0 1.00 0.02 0.02) = 0.003% HB3 GLN 30 - QG GLU- 15 3.571% * 0.0025% (0.04 1.0 1.00 0.02 0.02) = 0.003% HB2 LEU 40 - HG3 GLU- 36 3.571% * 0.0023% (0.04 1.0 1.00 0.02 0.02) = 0.002% HB2 MET 92 - HG3 GLU- 36 3.571% * 0.0021% (0.03 1.0 1.00 0.02 0.02) = 0.002% HB3 GLN 30 - HG3 GLU- 36 3.571% * 0.0013% (0.02 1.0 1.00 0.02 0.02) = 0.001% Peak 26 (4.31, 4.31, 53.06 ppm): 1 diagonal assignment: * HA ALA 12 - HA ALA 12 (0.75) kept Peak 27 (1.39, 4.31, 53.06 ppm): 13 chemical-shift based assignments, quality = 0.812, support = 1.88, residual support = 11.2: * O T QB ALA 12 - HA ALA 12 7.692% * 97.9166% (0.82 10.0 10.00 1.92 11.43) = 97.917% kept QB LEU 98 - HA ALA 12 7.692% * 1.3608% (0.63 1.0 1.00 0.36 0.02) = 1.361% kept HG3 LYS+ 33 - HA ALA 12 7.692% * 0.0979% (0.82 1.0 1.00 0.02 0.02) = 0.098% HG3 LYS+ 65 - HA ALA 12 7.692% * 0.0928% (0.78 1.0 1.00 0.02 0.02) = 0.093% HB VAL 42 - HA ALA 12 7.692% * 0.0928% (0.78 1.0 1.00 0.02 0.02) = 0.093% HB3 LEU 73 - HA ALA 12 7.692% * 0.0865% (0.72 1.0 1.00 0.02 0.02) = 0.086% HG3 LYS+ 102 - HA ALA 12 7.692% * 0.0829% (0.69 1.0 1.00 0.02 0.02) = 0.083% HB2 LYS+ 112 - HA ALA 12 7.692% * 0.0752% (0.63 1.0 1.00 0.02 0.02) = 0.075% HG3 LYS+ 106 - HA ALA 12 7.692% * 0.0628% (0.53 1.0 1.00 0.02 0.02) = 0.063% HB3 LYS+ 74 - HA ALA 12 7.692% * 0.0464% (0.39 1.0 1.00 0.02 0.02) = 0.046% HD3 LYS+ 121 - HA ALA 12 7.692% * 0.0426% (0.36 1.0 1.00 0.02 0.02) = 0.043% HB2 LEU 80 - HA ALA 12 7.692% * 0.0288% (0.24 1.0 1.00 0.02 0.02) = 0.029% HB3 PRO 93 - HA ALA 12 7.692% * 0.0140% (0.12 1.0 1.00 0.02 0.02) = 0.014% Peak 28 (4.31, 1.39, 19.22 ppm): 9 chemical-shift based assignments, quality = 0.795, support = 1.95, residual support = 11.4: * O T HA ALA 12 - QB ALA 12 11.111% * 95.7141% (0.82 10.0 10.00 1.92 11.43) = 95.714% kept HA MET 11 - QB ALA 12 11.111% * 3.8874% (0.24 1.0 1.00 2.83 10.70) = 3.887% kept HA LEU 104 - QB ALA 12 11.111% * 0.1044% (0.89 1.0 1.00 0.02 0.02) = 0.104% HA GLU- 14 - QB ALA 12 11.111% * 0.1044% (0.89 1.0 1.00 0.02 0.02) = 0.104% HA ASP- 86 - QB ALA 12 11.111% * 0.0990% (0.85 1.0 1.00 0.02 0.02) = 0.099% HA TRP 87 - QB ALA 12 11.111% * 0.0275% (0.24 1.0 1.00 0.02 0.02) = 0.028% HA ASP- 44 - QB ALA 12 11.111% * 0.0246% (0.21 1.0 1.00 0.02 0.02) = 0.025% HB THR 77 - QB ALA 12 11.111% * 0.0193% (0.17 1.0 1.00 0.02 0.02) = 0.019% HA SER 85 - QB ALA 12 11.111% * 0.0193% (0.17 1.0 1.00 0.02 0.02) = 0.019% Peak 29 (1.39, 1.39, 19.22 ppm): 1 diagonal assignment: * QB ALA 12 - QB ALA 12 (0.89) kept Peak 30 (4.41, 4.41, 58.75 ppm): 3 diagonal assignments: * HA SER 13 - HA SER 13 (1.00) kept HA THR 46 - HA THR 46 (0.39) kept HA SER 37 - HA SER 37 (0.30) kept Peak 31 (3.86, 4.41, 58.75 ppm): 24 chemical-shift based assignments, quality = 0.81, support = 2.04, residual support = 12.1: * O T QB SER 13 - HA SER 13 4.167% * 63.7781% (1.00 10.0 10.00 1.93 4.91) = 63.778% kept O T HB3 SER 37 - HA SER 37 4.167% * 32.2386% (0.51 10.0 10.00 2.46 27.67) = 32.239% kept HB THR 39 - HA SER 37 4.167% * 1.7712% (0.53 1.0 1.00 1.04 2.53) = 1.771% kept T HB3 SER 37 - HA SER 13 4.167% * 0.6033% (0.95 1.0 10.00 0.02 0.02) = 0.603% T QB SER 13 - HA THR 46 4.167% * 0.3860% (0.61 1.0 10.00 0.02 0.02) = 0.386% T HB3 SER 37 - HA THR 46 4.167% * 0.3651% (0.57 1.0 10.00 0.02 0.02) = 0.365% T QB SER 13 - HA SER 37 4.167% * 0.3408% (0.53 1.0 10.00 0.02 0.02) = 0.341% HB THR 39 - HA SER 13 4.167% * 0.0636% (1.00 1.0 1.00 0.02 0.02) = 0.064% HA ILE 89 - HA SER 13 4.167% * 0.0603% (0.95 1.0 1.00 0.02 0.02) = 0.060% HB3 SER 82 - HA SER 13 4.167% * 0.0553% (0.87 1.0 1.00 0.02 0.02) = 0.055% HB THR 118 - HA SER 13 4.167% * 0.0387% (0.61 1.0 1.00 0.02 0.02) = 0.039% HB THR 39 - HA THR 46 4.167% * 0.0385% (0.60 1.0 1.00 0.02 0.02) = 0.039% HA ILE 89 - HA THR 46 4.167% * 0.0365% (0.57 1.0 1.00 0.02 0.02) = 0.037% HB3 SER 82 - HA THR 46 4.167% * 0.0335% (0.52 1.0 1.00 0.02 0.02) = 0.033% HA ILE 89 - HA SER 37 4.167% * 0.0322% (0.51 1.0 1.00 0.02 0.02) = 0.032% HB3 SER 82 - HA SER 37 4.167% * 0.0296% (0.46 1.0 1.00 0.02 0.02) = 0.030% HB THR 118 - HA THR 46 4.167% * 0.0234% (0.37 1.0 1.00 0.02 0.02) = 0.023% HD3 PRO 52 - HA SER 13 4.167% * 0.0218% (0.34 1.0 1.00 0.02 0.02) = 0.022% HB THR 118 - HA SER 37 4.167% * 0.0207% (0.32 1.0 1.00 0.02 0.02) = 0.021% HA GLN 30 - HA SER 13 4.167% * 0.0177% (0.28 1.0 1.00 0.02 0.02) = 0.018% HD3 PRO 52 - HA THR 46 4.167% * 0.0132% (0.21 1.0 1.00 0.02 0.02) = 0.013% HD3 PRO 52 - HA SER 37 4.167% * 0.0116% (0.18 1.0 1.00 0.02 0.02) = 0.012% HA GLN 30 - HA THR 46 4.167% * 0.0107% (0.17 1.0 1.00 0.02 0.02) = 0.011% HA GLN 30 - HA SER 37 4.167% * 0.0095% (0.15 1.0 1.00 0.02 0.02) = 0.009% Peak 32 (4.41, 3.86, 64.22 ppm): 22 chemical-shift based assignments, quality = 0.818, support = 2.07, residual support = 12.5: * O T HA SER 13 - QB SER 13 4.545% * 63.8850% (1.00 10.0 10.00 1.93 4.91) = 63.885% kept O T HA SER 37 - HB3 SER 37 4.545% * 33.8056% (0.53 10.0 10.00 2.46 27.67) = 33.806% kept T HA SER 13 - HB3 SER 37 4.545% * 0.5971% (0.93 1.0 10.00 0.02 0.02) = 0.597% T HA THR 46 - QB SER 13 4.545% * 0.4133% (0.65 1.0 10.00 0.02 0.02) = 0.413% T HA THR 46 - HB3 SER 37 4.545% * 0.3863% (0.60 1.0 10.00 0.02 0.02) = 0.386% T HA SER 37 - QB SER 13 4.545% * 0.3617% (0.57 1.0 10.00 0.02 0.02) = 0.362% HA GLU- 15 - QB SER 13 4.545% * 0.0639% (1.00 1.0 1.00 0.02 0.02) = 0.064% HA PRO 58 - QB SER 13 4.545% * 0.0637% (1.00 1.0 1.00 0.02 0.02) = 0.064% HA LEU 40 - QB SER 13 4.545% * 0.0604% (0.95 1.0 1.00 0.02 0.02) = 0.060% HA GLU- 15 - HB3 SER 37 4.545% * 0.0597% (0.93 1.0 1.00 0.02 0.02) = 0.060% HA PRO 58 - HB3 SER 37 4.545% * 0.0596% (0.93 1.0 1.00 0.02 0.02) = 0.060% HA LEU 40 - HB3 SER 37 4.545% * 0.0565% (0.88 1.0 1.00 0.02 0.31) = 0.056% HA GLN 17 - QB SER 13 4.545% * 0.0362% (0.57 1.0 1.00 0.02 0.02) = 0.036% HA GLN 17 - HB3 SER 37 4.545% * 0.0338% (0.53 1.0 1.00 0.02 0.02) = 0.034% HA LEU 123 - QB SER 13 4.545% * 0.0218% (0.34 1.0 1.00 0.02 0.02) = 0.022% HA LEU 123 - HB3 SER 37 4.545% * 0.0204% (0.32 1.0 1.00 0.02 0.02) = 0.020% HA ILE 56 - QB SER 13 4.545% * 0.0159% (0.25 1.0 1.00 0.02 0.02) = 0.016% HA ILE 56 - HB3 SER 37 4.545% * 0.0149% (0.23 1.0 1.00 0.02 0.02) = 0.015% HA ASN 35 - QB SER 13 4.545% * 0.0142% (0.22 1.0 1.00 0.02 0.02) = 0.014% HA ASN 35 - HB3 SER 37 4.545% * 0.0133% (0.21 1.0 1.00 0.02 0.02) = 0.013% HA LYS+ 99 - QB SER 13 4.545% * 0.0086% (0.14 1.0 1.00 0.02 0.02) = 0.009% HA LYS+ 99 - HB3 SER 37 4.545% * 0.0081% (0.13 1.0 1.00 0.02 0.02) = 0.008% Peak 33 (3.86, 3.86, 64.22 ppm): 2 diagonal assignments: * QB SER 13 - QB SER 13 (1.00) kept HB3 SER 37 - HB3 SER 37 (0.88) kept Peak 34 (4.31, 4.31, 56.62 ppm): 2 diagonal assignments: * HA GLU- 14 - HA GLU- 14 (1.00) kept HA MET 11 - HA MET 11 (0.16) kept Peak 35 (2.08, 4.31, 56.62 ppm): 16 chemical-shift based assignments, quality = 0.784, support = 2.95, residual support = 34.1: * O T HB2 GLU- 14 - HA GLU- 14 6.250% * 65.4419% (1.00 10.0 10.00 2.96 36.54) = 65.442% kept O T HG2 MET 11 - HA MET 11 6.250% * 25.6242% (0.39 10.0 10.00 3.80 39.57) = 25.624% kept T HB2 GLU- 14 - HA MET 11 6.250% * 7.5437% (0.39 1.0 10.00 0.59 0.11) = 7.544% kept T HG2 MET 11 - HA GLU- 14 6.250% * 0.6530% (1.00 1.0 10.00 0.02 0.11) = 0.653% HG2 PRO 58 - HA MET 11 6.250% * 0.3650% (0.39 1.0 1.00 0.29 0.02) = 0.365% T HB2 ARG+ 54 - HA GLU- 14 6.250% * 0.1010% (0.15 1.0 10.00 0.02 0.02) = 0.101% HG2 PRO 58 - HA GLU- 14 6.250% * 0.0649% (0.99 1.0 1.00 0.02 0.02) = 0.065% HG3 PRO 52 - HA GLU- 14 6.250% * 0.0649% (0.99 1.0 1.00 0.02 0.02) = 0.065% T HB2 ARG+ 54 - HA MET 11 6.250% * 0.0396% (0.06 1.0 10.00 0.02 0.02) = 0.040% HG3 PRO 52 - HA MET 11 6.250% * 0.0255% (0.39 1.0 1.00 0.02 0.02) = 0.025% HB2 PRO 93 - HA GLU- 14 6.250% * 0.0246% (0.38 1.0 1.00 0.02 0.02) = 0.025% HB2 PRO 68 - HA GLU- 14 6.250% * 0.0202% (0.31 1.0 1.00 0.02 0.02) = 0.020% QB GLN 32 - HA GLU- 14 6.250% * 0.0101% (0.15 1.0 1.00 0.02 0.02) = 0.010% HB2 PRO 93 - HA MET 11 6.250% * 0.0096% (0.15 1.0 1.00 0.02 0.02) = 0.010% HB2 PRO 68 - HA MET 11 6.250% * 0.0079% (0.12 1.0 1.00 0.02 0.02) = 0.008% QB GLN 32 - HA MET 11 6.250% * 0.0040% (0.06 1.0 1.00 0.02 0.02) = 0.004% Peak 36 (2.27, 4.31, 56.62 ppm): 18 chemical-shift based assignments, quality = 0.897, support = 2.39, residual support = 21.9: * O T QG GLU- 14 - HA GLU- 14 5.556% * 45.6704% (1.00 10.0 10.00 2.78 36.54) = 45.670% kept T QG GLU- 15 - HA GLU- 14 5.556% * 41.3481% (0.97 1.0 10.00 1.88 3.02) = 41.348% kept O T QB MET 11 - HA MET 11 5.556% * 10.1468% (0.22 10.0 10.00 3.35 39.57) = 10.147% kept T HB2 ASP- 44 - HA GLU- 14 5.556% * 1.8432% (1.00 1.0 10.00 0.08 0.02) = 1.843% kept T QB MET 11 - HA GLU- 14 5.556% * 0.2586% (0.57 1.0 10.00 0.02 0.11) = 0.259% T QG GLU- 14 - HA MET 11 5.556% * 0.1792% (0.39 1.0 10.00 0.02 0.11) = 0.179% T HB2 ASP- 44 - HA MET 11 5.556% * 0.1788% (0.39 1.0 10.00 0.02 0.02) = 0.179% T QG GLU- 15 - HA MET 11 5.556% * 0.1730% (0.38 1.0 10.00 0.02 0.02) = 0.173% HB3 PHE 72 - HA GLU- 14 5.556% * 0.0453% (0.99 1.0 1.00 0.02 0.02) = 0.045% QG GLN 90 - HA GLU- 14 5.556% * 0.0441% (0.97 1.0 1.00 0.02 0.02) = 0.044% HG12 ILE 119 - HA GLU- 14 5.556% * 0.0314% (0.69 1.0 1.00 0.02 0.02) = 0.031% HB3 PHE 72 - HA MET 11 5.556% * 0.0178% (0.39 1.0 1.00 0.02 0.02) = 0.018% QG GLN 90 - HA MET 11 5.556% * 0.0173% (0.38 1.0 1.00 0.02 0.02) = 0.017% HB2 GLU- 29 - HA GLU- 14 5.556% * 0.0141% (0.31 1.0 1.00 0.02 0.02) = 0.014% HG12 ILE 119 - HA MET 11 5.556% * 0.0123% (0.27 1.0 1.00 0.02 0.02) = 0.012% HG3 MET 92 - HA GLU- 14 5.556% * 0.0102% (0.22 1.0 1.00 0.02 0.02) = 0.010% HB2 GLU- 29 - HA MET 11 5.556% * 0.0055% (0.12 1.0 1.00 0.02 0.02) = 0.006% HG3 MET 92 - HA MET 11 5.556% * 0.0040% (0.09 1.0 1.00 0.02 0.02) = 0.004% Peak 38 (4.31, 2.08, 30.50 ppm): 30 chemical-shift based assignments, quality = 0.822, support = 2.75, residual support = 31.3: * O T HA GLU- 14 - HB2 GLU- 14 3.333% * 72.4686% (1.00 10.0 10.00 2.96 36.54) = 72.469% kept O T HA MET 11 - HG2 MET 11 3.333% * 11.1567% (0.15 10.0 10.00 3.80 39.57) = 11.157% kept T HA MET 11 - HB2 GLU- 14 3.333% * 8.7514% (0.41 1.0 10.00 0.59 0.11) = 8.751% kept HA ALA 12 - HG2 MET 11 3.333% * 3.6676% (0.37 1.0 1.00 2.76 10.70) = 3.668% kept HA ALA 12 - HB2 GLU- 14 3.333% * 3.1769% (0.98 1.0 1.00 0.89 0.02) = 3.177% kept T HA GLU- 14 - HG2 MET 11 3.333% * 0.2714% (0.37 1.0 10.00 0.02 0.11) = 0.271% T HA GLU- 14 - HB2 ARG+ 54 3.333% * 0.1066% (0.15 1.0 10.00 0.02 0.02) = 0.107% HA ASP- 86 - HB2 GLU- 14 3.333% * 0.0718% (0.99 1.0 1.00 0.02 0.02) = 0.072% HA LEU 104 - HB2 GLU- 14 3.333% * 0.0580% (0.80 1.0 1.00 0.02 0.02) = 0.058% T HA MET 11 - HB2 ARG+ 54 3.333% * 0.0438% (0.06 1.0 10.00 0.02 0.02) = 0.044% HA ASP- 44 - HB2 GLU- 14 3.333% * 0.0272% (0.38 1.0 1.00 0.02 0.02) = 0.027% HA ASP- 86 - HG2 MET 11 3.333% * 0.0269% (0.37 1.0 1.00 0.02 0.02) = 0.027% HA SER 85 - HB2 GLU- 14 3.333% * 0.0224% (0.31 1.0 1.00 0.02 0.02) = 0.022% HB THR 77 - HB2 GLU- 14 3.333% * 0.0224% (0.31 1.0 1.00 0.02 0.02) = 0.022% HA LEU 104 - HG2 MET 11 3.333% * 0.0217% (0.30 1.0 1.00 0.02 0.02) = 0.022% HA ILE 103 - HB2 GLU- 14 3.333% * 0.0161% (0.22 1.0 1.00 0.02 0.02) = 0.016% HA ASP- 86 - HB2 ARG+ 54 3.333% * 0.0106% (0.15 1.0 1.00 0.02 0.02) = 0.011% HA ALA 12 - HB2 ARG+ 54 3.333% * 0.0104% (0.14 1.0 1.00 0.02 0.02) = 0.010% HA ASP- 44 - HG2 MET 11 3.333% * 0.0102% (0.14 1.0 1.00 0.02 0.02) = 0.010% HA TRP 87 - HB2 GLU- 14 3.333% * 0.0098% (0.14 1.0 1.00 0.02 0.02) = 0.010% HA LEU 104 - HB2 ARG+ 54 3.333% * 0.0085% (0.12 1.0 1.00 0.02 0.02) = 0.009% HB THR 77 - HG2 MET 11 3.333% * 0.0084% (0.12 1.0 1.00 0.02 0.02) = 0.008% HA SER 85 - HG2 MET 11 3.333% * 0.0084% (0.12 1.0 1.00 0.02 0.02) = 0.008% HA ILE 103 - HG2 MET 11 3.333% * 0.0060% (0.08 1.0 1.00 0.02 0.02) = 0.006% HA ASP- 44 - HB2 ARG+ 54 3.333% * 0.0040% (0.06 1.0 1.00 0.02 0.02) = 0.004% HA TRP 87 - HG2 MET 11 3.333% * 0.0037% (0.05 1.0 1.00 0.02 0.02) = 0.004% HA SER 85 - HB2 ARG+ 54 3.333% * 0.0033% (0.05 1.0 1.00 0.02 0.02) = 0.003% HB THR 77 - HB2 ARG+ 54 3.333% * 0.0033% (0.05 1.0 1.00 0.02 0.02) = 0.003% HA ILE 103 - HB2 ARG+ 54 3.333% * 0.0024% (0.03 1.0 1.00 0.02 0.02) = 0.002% HA TRP 87 - HB2 ARG+ 54 3.333% * 0.0014% (0.02 1.0 1.00 0.02 0.02) = 0.001% Peak 39 (2.08, 2.08, 30.50 ppm): 3 diagonal assignments: * HB2 GLU- 14 - HB2 GLU- 14 (1.00) kept HG2 MET 11 - HG2 MET 11 (0.37) kept HB2 ARG+ 54 - HB2 ARG+ 54 (0.02) kept Peak 40 (2.27, 2.08, 30.50 ppm): 27 chemical-shift based assignments, quality = 0.884, support = 2.43, residual support = 20.9: * O T QG GLU- 14 - HB2 GLU- 14 3.704% * 43.7580% (1.00 10.0 10.00 3.00 36.54) = 43.758% kept T QG GLU- 15 - HB2 GLU- 14 3.704% * 41.5572% (0.97 1.0 10.00 1.97 3.02) = 41.557% kept O T QB MET 11 - HG2 MET 11 3.704% * 9.2772% (0.21 10.0 10.00 3.09 39.57) = 9.277% kept T QB MET 11 - HB2 GLU- 14 3.704% * 4.6052% (0.57 1.0 10.00 0.37 0.11) = 4.605% kept T QG GLU- 14 - HG2 MET 11 3.704% * 0.1639% (0.37 1.0 10.00 0.02 0.11) = 0.164% T QG GLU- 15 - HG2 MET 11 3.704% * 0.1581% (0.36 1.0 10.00 0.02 0.02) = 0.158% T QG GLU- 14 - HB2 ARG+ 54 3.704% * 0.0643% (0.15 1.0 10.00 0.02 0.02) = 0.064% T QG GLU- 15 - HB2 ARG+ 54 3.704% * 0.0621% (0.14 1.0 10.00 0.02 0.02) = 0.062% T HG12 ILE 119 - HB2 ARG+ 54 3.704% * 0.0442% (0.10 1.0 10.00 0.02 0.02) = 0.044% HB2 ASP- 44 - HB2 GLU- 14 3.704% * 0.0437% (1.00 1.0 1.00 0.02 0.02) = 0.044% HB3 PHE 72 - HB2 GLU- 14 3.704% * 0.0434% (0.99 1.0 1.00 0.02 0.02) = 0.043% QG GLN 90 - HB2 GLU- 14 3.704% * 0.0422% (0.97 1.0 1.00 0.02 0.02) = 0.042% T QB MET 11 - HB2 ARG+ 54 3.704% * 0.0364% (0.08 1.0 10.00 0.02 0.02) = 0.036% HG12 ILE 119 - HB2 GLU- 14 3.704% * 0.0301% (0.69 1.0 1.00 0.02 0.02) = 0.030% HB2 ASP- 44 - HG2 MET 11 3.704% * 0.0164% (0.37 1.0 1.00 0.02 0.02) = 0.016% HB3 PHE 72 - HG2 MET 11 3.704% * 0.0162% (0.37 1.0 1.00 0.02 0.02) = 0.016% QG GLN 90 - HG2 MET 11 3.704% * 0.0158% (0.36 1.0 1.00 0.02 0.02) = 0.016% HB2 GLU- 29 - HB2 GLU- 14 3.704% * 0.0135% (0.31 1.0 1.00 0.02 0.02) = 0.014% HG12 ILE 119 - HG2 MET 11 3.704% * 0.0113% (0.26 1.0 1.00 0.02 0.02) = 0.011% HG3 MET 92 - HB2 GLU- 14 3.704% * 0.0097% (0.22 1.0 1.00 0.02 0.02) = 0.010% HB2 ASP- 44 - HB2 ARG+ 54 3.704% * 0.0064% (0.15 1.0 1.00 0.02 0.02) = 0.006% HB3 PHE 72 - HB2 ARG+ 54 3.704% * 0.0064% (0.15 1.0 1.00 0.02 0.02) = 0.006% QG GLN 90 - HB2 ARG+ 54 3.704% * 0.0062% (0.14 1.0 1.00 0.02 0.02) = 0.006% HB2 GLU- 29 - HG2 MET 11 3.704% * 0.0051% (0.12 1.0 1.00 0.02 0.02) = 0.005% HG3 MET 92 - HG2 MET 11 3.704% * 0.0036% (0.08 1.0 1.00 0.02 0.02) = 0.004% HB2 GLU- 29 - HB2 ARG+ 54 3.704% * 0.0020% (0.05 1.0 1.00 0.02 0.02) = 0.002% HG3 MET 92 - HB2 ARG+ 54 3.704% * 0.0014% (0.03 1.0 1.00 0.02 0.02) = 0.001% Peak 42 (4.31, 2.27, 36.31 ppm): 30 chemical-shift based assignments, quality = 0.864, support = 2.39, residual support = 22.0: * O T HA GLU- 14 - QG GLU- 14 3.333% * 49.2151% (1.00 10.0 10.00 2.78 36.54) = 49.215% kept T HA GLU- 14 - QG GLU- 15 3.333% * 40.6227% (0.88 1.0 10.00 1.88 3.02) = 40.623% kept O T HA MET 11 - QB MET 11 3.333% * 6.5660% (0.13 10.0 10.00 3.35 39.57) = 6.566% kept HA ALA 12 - QB MET 11 3.333% * 1.7343% (0.32 1.0 1.00 2.22 10.70) = 1.734% kept HA ALA 12 - QG GLU- 14 3.333% * 0.5721% (0.98 1.0 1.00 0.24 0.02) = 0.572% T HA MET 11 - QG GLU- 14 3.333% * 0.2023% (0.41 1.0 10.00 0.02 0.11) = 0.202% T HA ASP- 44 - QG GLU- 14 3.333% * 0.1847% (0.38 1.0 10.00 0.02 0.02) = 0.185% T HA MET 11 - QG GLU- 15 3.333% * 0.1780% (0.36 1.0 10.00 0.02 0.02) = 0.178% T HA ASP- 44 - QG GLU- 15 3.333% * 0.1625% (0.33 1.0 10.00 0.02 0.02) = 0.163% T HA GLU- 14 - QB MET 11 3.333% * 0.1597% (0.32 1.0 10.00 0.02 0.11) = 0.160% T HA ASP- 44 - QB MET 11 3.333% * 0.0599% (0.12 1.0 10.00 0.02 0.02) = 0.060% HA ASP- 86 - QG GLU- 14 3.333% * 0.0488% (0.99 1.0 1.00 0.02 0.02) = 0.049% HA ASP- 86 - QG GLU- 15 3.333% * 0.0429% (0.87 1.0 1.00 0.02 0.02) = 0.043% HA ALA 12 - QG GLU- 15 3.333% * 0.0424% (0.86 1.0 1.00 0.02 0.02) = 0.042% HA LEU 104 - QG GLU- 14 3.333% * 0.0394% (0.80 1.0 1.00 0.02 0.02) = 0.039% HA LEU 104 - QG GLU- 15 3.333% * 0.0347% (0.70 1.0 1.00 0.02 0.02) = 0.035% HA ASP- 86 - QB MET 11 3.333% * 0.0158% (0.32 1.0 1.00 0.02 0.02) = 0.016% HB THR 77 - QG GLU- 14 3.333% * 0.0152% (0.31 1.0 1.00 0.02 0.02) = 0.015% HA SER 85 - QG GLU- 14 3.333% * 0.0152% (0.31 1.0 1.00 0.02 0.02) = 0.015% HB THR 77 - QG GLU- 15 3.333% * 0.0134% (0.27 1.0 1.00 0.02 0.02) = 0.013% HA SER 85 - QG GLU- 15 3.333% * 0.0134% (0.27 1.0 1.00 0.02 0.02) = 0.013% HA LEU 104 - QB MET 11 3.333% * 0.0128% (0.26 1.0 1.00 0.02 0.02) = 0.013% HA ILE 103 - QG GLU- 14 3.333% * 0.0110% (0.22 1.0 1.00 0.02 0.02) = 0.011% HA ILE 103 - QG GLU- 15 3.333% * 0.0096% (0.20 1.0 1.00 0.02 0.02) = 0.010% HA TRP 87 - QG GLU- 14 3.333% * 0.0067% (0.14 1.0 1.00 0.02 0.02) = 0.007% HA TRP 87 - QG GLU- 15 3.333% * 0.0059% (0.12 1.0 1.00 0.02 0.02) = 0.006% HA SER 85 - QB MET 11 3.333% * 0.0049% (0.10 1.0 1.00 0.02 0.02) = 0.005% HB THR 77 - QB MET 11 3.333% * 0.0049% (0.10 1.0 1.00 0.02 0.02) = 0.005% HA ILE 103 - QB MET 11 3.333% * 0.0036% (0.07 1.0 1.00 0.02 0.02) = 0.004% HA TRP 87 - QB MET 11 3.333% * 0.0022% (0.04 1.0 1.00 0.02 0.02) = 0.002% Peak 44 (2.27, 2.27, 36.31 ppm): 3 diagonal assignments: * QG GLU- 14 - QG GLU- 14 (1.00) kept QG GLU- 15 - QG GLU- 15 (0.85) kept QB MET 11 - QB MET 11 (0.18) kept Peak 45 (1.92, 2.27, 36.31 ppm): 18 chemical-shift based assignments, quality = 0.834, support = 2.52, residual support = 23.2: * O T HB3 GLU- 14 - QG GLU- 14 5.556% * 45.4226% (1.00 10.0 10.00 3.00 36.54) = 45.423% kept T HB3 GLU- 14 - QG GLU- 15 5.556% * 37.5560% (0.88 1.0 10.00 1.88 3.02) = 37.556% kept O T HG3 MET 11 - QB MET 11 5.556% * 13.9441% (0.31 10.0 10.00 3.19 39.57) = 13.944% kept T HB3 GLU- 14 - QB MET 11 5.556% * 1.9722% (0.32 1.0 10.00 0.27 0.11) = 1.972% kept T HG3 MET 11 - QG GLU- 14 5.556% * 0.4297% (0.95 1.0 10.00 0.02 0.11) = 0.430% T HG3 MET 11 - QG GLU- 15 5.556% * 0.3781% (0.83 1.0 10.00 0.02 0.02) = 0.378% T HB2 MET 92 - QG GLU- 14 5.556% * 0.0701% (0.15 1.0 10.00 0.02 0.02) = 0.070% T HB2 MET 92 - QG GLU- 15 5.556% * 0.0617% (0.14 1.0 10.00 0.02 0.02) = 0.062% HB3 MET 96 - QG GLU- 14 5.556% * 0.0394% (0.87 1.0 1.00 0.02 0.02) = 0.039% HB3 MET 96 - QG GLU- 15 5.556% * 0.0347% (0.76 1.0 1.00 0.02 0.02) = 0.035% HB2 LEU 40 - QG GLU- 14 5.556% * 0.0221% (0.49 1.0 1.00 0.02 0.02) = 0.022% HB2 LEU 40 - QG GLU- 15 5.556% * 0.0195% (0.43 1.0 1.00 0.02 0.02) = 0.019% HB3 MET 96 - QB MET 11 5.556% * 0.0128% (0.28 1.0 1.00 0.02 0.02) = 0.013% HB3 PRO 58 - QG GLU- 14 5.556% * 0.0126% (0.28 1.0 1.00 0.02 0.02) = 0.013% HB3 PRO 58 - QG GLU- 15 5.556% * 0.0111% (0.24 1.0 1.00 0.02 0.02) = 0.011% HB2 LEU 40 - QB MET 11 5.556% * 0.0072% (0.16 1.0 1.00 0.02 0.02) = 0.007% HB3 PRO 58 - QB MET 11 5.556% * 0.0041% (0.09 1.0 1.00 0.02 0.02) = 0.004% HB2 MET 92 - QB MET 11 5.556% * 0.0023% (0.05 1.0 1.00 0.02 0.02) = 0.002% Peak 50 (4.41, 4.41, 56.54 ppm): 3 diagonal assignments: * HA GLU- 15 - HA GLU- 15 (1.00) kept HA LEU 40 - HA LEU 40 (0.76) kept HA ASN 35 - HA ASN 35 (0.04) kept Peak 51 (2.27, 4.41, 56.54 ppm): 27 chemical-shift based assignments, quality = 0.963, support = 1.6, residual support = 3.79: * O T QG GLU- 15 - HA GLU- 15 3.704% * 50.8109% (1.00 10.0 10.00 1.37 4.67) = 50.811% kept T QG GLU- 14 - HA GLU- 15 3.704% * 47.0930% (0.97 1.0 10.00 1.92 3.02) = 47.093% kept T QG GLU- 15 - HA LEU 40 3.704% * 0.4109% (0.81 1.0 10.00 0.02 0.02) = 0.411% T QG GLU- 14 - HA LEU 40 3.704% * 0.3965% (0.78 1.0 10.00 0.02 0.02) = 0.397% T QB MET 11 - HA GLU- 15 3.704% * 0.3690% (0.73 1.0 10.00 0.02 0.02) = 0.369% T QB MET 11 - HA LEU 40 3.704% * 0.2984% (0.59 1.0 10.00 0.02 0.02) = 0.298% T QG GLU- 15 - HA ASN 35 3.704% * 0.0942% (0.19 1.0 10.00 0.02 0.02) = 0.094% T QG GLU- 14 - HA ASN 35 3.704% * 0.0909% (0.18 1.0 10.00 0.02 0.02) = 0.091% T QB MET 11 - HA ASN 35 3.704% * 0.0684% (0.13 1.0 10.00 0.02 0.02) = 0.068% HB2 ASP- 44 - HA GLU- 15 3.704% * 0.0498% (0.98 1.0 1.00 0.02 0.02) = 0.050% HB3 PHE 72 - HA GLU- 15 3.704% * 0.0469% (0.92 1.0 1.00 0.02 0.02) = 0.047% QG GLN 90 - HA GLU- 15 3.704% * 0.0441% (0.87 1.0 1.00 0.02 0.02) = 0.044% HB2 ASP- 44 - HA LEU 40 3.704% * 0.0403% (0.79 1.0 1.00 0.02 0.02) = 0.040% HB3 PHE 72 - HA LEU 40 3.704% * 0.0379% (0.75 1.0 1.00 0.02 0.02) = 0.038% QG GLN 90 - HA LEU 40 3.704% * 0.0356% (0.70 1.0 1.00 0.02 0.02) = 0.036% HG12 ILE 119 - HA GLU- 15 3.704% * 0.0267% (0.53 1.0 1.00 0.02 0.02) = 0.027% HG12 ILE 119 - HA LEU 40 3.704% * 0.0216% (0.43 1.0 1.00 0.02 0.02) = 0.022% HB2 GLU- 29 - HA GLU- 15 3.704% * 0.0101% (0.20 1.0 1.00 0.02 0.02) = 0.010% HB2 ASP- 44 - HA ASN 35 3.704% * 0.0092% (0.18 1.0 1.00 0.02 0.02) = 0.009% HB3 PHE 72 - HA ASN 35 3.704% * 0.0087% (0.17 1.0 1.00 0.02 0.02) = 0.009% QG GLN 90 - HA ASN 35 3.704% * 0.0082% (0.16 1.0 1.00 0.02 0.02) = 0.008% HB2 GLU- 29 - HA LEU 40 3.704% * 0.0081% (0.16 1.0 1.00 0.02 0.02) = 0.008% HG3 MET 92 - HA GLU- 15 3.704% * 0.0069% (0.14 1.0 1.00 0.02 0.02) = 0.007% HG3 MET 92 - HA LEU 40 3.704% * 0.0056% (0.11 1.0 1.00 0.02 0.02) = 0.006% HG12 ILE 119 - HA ASN 35 3.704% * 0.0050% (0.10 1.0 1.00 0.02 0.02) = 0.005% HB2 GLU- 29 - HA ASN 35 3.704% * 0.0019% (0.04 1.0 1.00 0.02 2.91) = 0.002% HG3 MET 92 - HA ASN 35 3.704% * 0.0013% (0.03 1.0 1.00 0.02 0.02) = 0.001% Peak 52 (2.01, 4.41, 56.54 ppm): 36 chemical-shift based assignments, quality = 0.973, support = 2.14, residual support = 3.11: * O T QB GLU- 15 - HA GLU- 15 2.778% * 65.7495% (1.00 10.0 10.00 2.79 4.67) = 65.749% kept T HB2 GLN 17 - HA GLU- 15 2.778% * 31.5949% (1.00 1.0 10.00 0.96 0.14) = 31.595% kept T HB2 GLN 17 - HA LEU 40 2.778% * 0.5317% (0.81 1.0 10.00 0.02 0.02) = 0.532% T QB GLU- 15 - HA LEU 40 2.778% * 0.5317% (0.81 1.0 10.00 0.02 0.02) = 0.532% T HB3 PRO 68 - HA GLU- 15 2.778% * 0.5265% (0.80 1.0 10.00 0.02 0.02) = 0.526% T HB3 PRO 68 - HA LEU 40 2.778% * 0.4258% (0.65 1.0 10.00 0.02 0.02) = 0.426% HB2 LYS+ 111 - HA GLU- 15 2.778% * 0.0652% (0.99 1.0 1.00 0.02 0.02) = 0.065% HB3 GLU- 25 - HA GLU- 15 2.778% * 0.0622% (0.95 1.0 1.00 0.02 0.02) = 0.062% HB2 LYS+ 111 - HA LEU 40 2.778% * 0.0527% (0.80 1.0 1.00 0.02 0.02) = 0.053% HB3 GLU- 25 - HA LEU 40 2.778% * 0.0503% (0.76 1.0 1.00 0.02 0.02) = 0.050% QB GLU- 114 - HA GLU- 15 2.778% * 0.0425% (0.65 1.0 1.00 0.02 0.02) = 0.043% HB ILE 19 - HA GLU- 15 2.778% * 0.0372% (0.57 1.0 1.00 0.02 0.02) = 0.037% QB GLU- 114 - HA LEU 40 2.778% * 0.0344% (0.52 1.0 1.00 0.02 0.02) = 0.034% HG2 PRO 68 - HA GLU- 15 2.778% * 0.0320% (0.49 1.0 1.00 0.02 0.02) = 0.032% HB ILE 19 - HA LEU 40 2.778% * 0.0301% (0.46 1.0 1.00 0.02 0.02) = 0.030% HG3 GLN 30 - HA GLU- 15 2.778% * 0.0270% (0.41 1.0 1.00 0.02 0.02) = 0.027% HG2 PRO 68 - HA LEU 40 2.778% * 0.0259% (0.39 1.0 1.00 0.02 0.02) = 0.026% HG3 GLN 30 - HA LEU 40 2.778% * 0.0219% (0.33 1.0 1.00 0.02 0.21) = 0.022% HB3 GLU- 100 - HA GLU- 15 2.778% * 0.0146% (0.22 1.0 1.00 0.02 0.02) = 0.015% HB2 GLN 17 - HA ASN 35 2.778% * 0.0122% (0.19 1.0 1.00 0.02 0.02) = 0.012% QB GLU- 15 - HA ASN 35 2.778% * 0.0122% (0.19 1.0 1.00 0.02 0.02) = 0.012% HB2 LYS+ 111 - HA ASN 35 2.778% * 0.0121% (0.18 1.0 1.00 0.02 0.02) = 0.012% HB3 GLU- 100 - HA LEU 40 2.778% * 0.0118% (0.18 1.0 1.00 0.02 0.02) = 0.012% HB3 GLU- 25 - HA ASN 35 2.778% * 0.0115% (0.18 1.0 1.00 0.02 0.02) = 0.012% HB ILE 119 - HA GLU- 15 2.778% * 0.0115% (0.18 1.0 1.00 0.02 0.02) = 0.012% HB2 GLN 30 - HA GLU- 15 2.778% * 0.0115% (0.18 1.0 1.00 0.02 0.02) = 0.012% HB3 PRO 68 - HA ASN 35 2.778% * 0.0098% (0.15 1.0 1.00 0.02 0.02) = 0.010% HB2 GLN 30 - HA LEU 40 2.778% * 0.0093% (0.14 1.0 1.00 0.02 0.21) = 0.009% HB ILE 119 - HA LEU 40 2.778% * 0.0093% (0.14 1.0 1.00 0.02 0.02) = 0.009% QB GLU- 114 - HA ASN 35 2.778% * 0.0079% (0.12 1.0 1.00 0.02 0.02) = 0.008% HB ILE 19 - HA ASN 35 2.778% * 0.0069% (0.10 1.0 1.00 0.02 0.02) = 0.007% HG2 PRO 68 - HA ASN 35 2.778% * 0.0059% (0.09 1.0 1.00 0.02 0.02) = 0.006% HG3 GLN 30 - HA ASN 35 2.778% * 0.0050% (0.08 1.0 1.00 0.02 0.02) = 0.005% HB3 GLU- 100 - HA ASN 35 2.778% * 0.0027% (0.04 1.0 1.00 0.02 0.02) = 0.003% HB2 GLN 30 - HA ASN 35 2.778% * 0.0021% (0.03 1.0 1.00 0.02 0.02) = 0.002% HB ILE 119 - HA ASN 35 2.778% * 0.0021% (0.03 1.0 1.00 0.02 0.02) = 0.002% Peak 53 (4.41, 2.27, 36.40 ppm): 33 chemical-shift based assignments, quality = 0.926, support = 1.62, residual support = 3.9: * O T HA GLU- 15 - QG GLU- 15 3.030% * 49.6868% (1.00 10.0 10.00 1.37 4.67) = 49.687% kept T HA GLU- 15 - QG GLU- 14 3.030% * 41.9846% (0.88 1.0 10.00 1.92 3.02) = 41.985% kept HA SER 13 - QG GLU- 14 3.030% * 5.2359% (0.88 1.0 1.00 2.40 6.10) = 5.236% kept HA SER 13 - QG GLU- 15 3.030% * 1.3604% (1.00 1.0 1.00 0.55 0.02) = 1.360% kept T HA LEU 40 - QG GLU- 15 3.030% * 0.4700% (0.95 1.0 10.00 0.02 0.02) = 0.470% T HA LEU 40 - QG GLU- 14 3.030% * 0.4135% (0.83 1.0 10.00 0.02 0.02) = 0.414% T HA GLU- 15 - QB MET 11 3.030% * 0.1198% (0.24 1.0 10.00 0.02 0.02) = 0.120% T HA LEU 40 - QB MET 11 3.030% * 0.1133% (0.23 1.0 10.00 0.02 0.02) = 0.113% T HA ASN 35 - QG GLU- 15 3.030% * 0.1106% (0.22 1.0 10.00 0.02 0.02) = 0.111% T HA ASN 35 - QG GLU- 14 3.030% * 0.0973% (0.20 1.0 10.00 0.02 0.02) = 0.097% HA PRO 58 - QG GLU- 15 3.030% * 0.0496% (1.00 1.0 1.00 0.02 0.02) = 0.050% HA PRO 58 - QG GLU- 14 3.030% * 0.0436% (0.88 1.0 1.00 0.02 0.02) = 0.044% HA THR 46 - QG GLU- 15 3.030% * 0.0321% (0.65 1.0 1.00 0.02 0.02) = 0.032% HA THR 46 - QG GLU- 14 3.030% * 0.0283% (0.57 1.0 1.00 0.02 0.02) = 0.028% HA GLN 17 - QG GLU- 15 3.030% * 0.0281% (0.57 1.0 1.00 0.02 0.14) = 0.028% HA SER 37 - QG GLU- 15 3.030% * 0.0281% (0.57 1.0 1.00 0.02 0.02) = 0.028% T HA ASN 35 - QB MET 11 3.030% * 0.0267% (0.05 1.0 10.00 0.02 0.02) = 0.027% HA GLN 17 - QG GLU- 14 3.030% * 0.0248% (0.50 1.0 1.00 0.02 0.02) = 0.025% HA SER 37 - QG GLU- 14 3.030% * 0.0248% (0.50 1.0 1.00 0.02 0.02) = 0.025% HA LEU 123 - QG GLU- 15 3.030% * 0.0169% (0.34 1.0 1.00 0.02 0.02) = 0.017% HA LEU 123 - QG GLU- 14 3.030% * 0.0149% (0.30 1.0 1.00 0.02 0.02) = 0.015% HA ILE 56 - QG GLU- 15 3.030% * 0.0124% (0.25 1.0 1.00 0.02 0.02) = 0.012% HA SER 13 - QB MET 11 3.030% * 0.0120% (0.24 1.0 1.00 0.02 0.02) = 0.012% HA PRO 58 - QB MET 11 3.030% * 0.0120% (0.24 1.0 1.00 0.02 0.02) = 0.012% HA ILE 56 - QG GLU- 14 3.030% * 0.0109% (0.22 1.0 1.00 0.02 0.02) = 0.011% HA THR 46 - QB MET 11 3.030% * 0.0077% (0.16 1.0 1.00 0.02 0.02) = 0.008% HA SER 37 - QB MET 11 3.030% * 0.0068% (0.14 1.0 1.00 0.02 0.02) = 0.007% HA GLN 17 - QB MET 11 3.030% * 0.0068% (0.14 1.0 1.00 0.02 0.02) = 0.007% HA LYS+ 99 - QG GLU- 15 3.030% * 0.0067% (0.14 1.0 1.00 0.02 0.02) = 0.007% HA LYS+ 99 - QG GLU- 14 3.030% * 0.0059% (0.12 1.0 1.00 0.02 0.02) = 0.006% HA LEU 123 - QB MET 11 3.030% * 0.0041% (0.08 1.0 1.00 0.02 0.02) = 0.004% HA ILE 56 - QB MET 11 3.030% * 0.0030% (0.06 1.0 1.00 0.02 0.02) = 0.003% HA LYS+ 99 - QB MET 11 3.030% * 0.0016% (0.03 1.0 1.00 0.02 0.02) = 0.002% Peak 55 (2.27, 2.27, 36.40 ppm): 3 diagonal assignments: * QG GLU- 15 - QG GLU- 15 (1.00) kept QG GLU- 14 - QG GLU- 14 (0.85) kept QB MET 11 - QB MET 11 (0.18) kept Peak 59 (4.04, 4.04, 45.84 ppm): 1 diagonal assignment: * HA1 GLY 16 - HA1 GLY 16 (1.00) kept Peak 60 (4.42, 4.42, 54.38 ppm): 1 diagonal assignment: * HA GLN 17 - HA GLN 17 (1.00) kept Peak 61 (2.01, 4.42, 54.38 ppm): 12 chemical-shift based assignments, quality = 0.988, support = 3.91, residual support = 64.0: * O T HB2 GLN 17 - HA GLN 17 8.333% * 92.1427% (1.00 10.0 10.00 4.23 69.47) = 92.143% kept T QB GLU- 15 - HA GLN 17 8.333% * 6.6937% (1.00 1.0 10.00 0.15 0.14) = 6.694% kept T HB3 PRO 68 - HA GLN 17 8.333% * 0.7378% (0.80 1.0 10.00 0.02 0.02) = 0.738% HB2 LYS+ 111 - HA GLN 17 8.333% * 0.0913% (0.99 1.0 1.00 0.02 0.02) = 0.091% HB3 GLU- 25 - HA GLN 17 8.333% * 0.0872% (0.95 1.0 1.00 0.02 0.02) = 0.087% QB GLU- 114 - HA GLN 17 8.333% * 0.0596% (0.65 1.0 1.00 0.02 0.02) = 0.060% HB ILE 19 - HA GLN 17 8.333% * 0.0522% (0.57 1.0 1.00 0.02 0.02) = 0.052% HG2 PRO 68 - HA GLN 17 8.333% * 0.0449% (0.49 1.0 1.00 0.02 0.02) = 0.045% HG3 GLN 30 - HA GLN 17 8.333% * 0.0379% (0.41 1.0 1.00 0.02 0.02) = 0.038% HB3 GLU- 100 - HA GLN 17 8.333% * 0.0205% (0.22 1.0 1.00 0.02 0.02) = 0.021% HB ILE 119 - HA GLN 17 8.333% * 0.0161% (0.18 1.0 1.00 0.02 0.26) = 0.016% HB2 GLN 30 - HA GLN 17 8.333% * 0.0161% (0.18 1.0 1.00 0.02 0.02) = 0.016% Peak 62 (2.21, 4.42, 54.38 ppm): 7 chemical-shift based assignments, quality = 0.771, support = 3.56, residual support = 56.1: * O T QG GLN 17 - HA GLN 17 14.286% * 80.6423% (0.76 10.0 10.00 4.31 69.47) = 80.642% kept T HB VAL 70 - HA GLN 17 14.286% * 18.5652% (0.84 1.0 10.00 0.42 0.24) = 18.565% kept HB2 MET 96 - HA GLN 17 14.286% * 0.5602% (0.99 1.0 1.00 0.11 0.02) = 0.560% HG2 GLU- 100 - HA GLN 17 14.286% * 0.0683% (0.65 1.0 1.00 0.02 0.02) = 0.068% HB2 GLU- 25 - HA GLN 17 14.286% * 0.0683% (0.65 1.0 1.00 0.02 0.02) = 0.068% HB3 ASP- 76 - HA GLN 17 14.286% * 0.0597% (0.57 1.0 1.00 0.02 0.02) = 0.060% HB2 ASP- 105 - HA GLN 17 14.286% * 0.0360% (0.34 1.0 1.00 0.02 0.02) = 0.036% Peak 63 (4.42, 2.01, 31.84 ppm): 24 chemical-shift based assignments, quality = 0.21, support = 3.35, residual support = 40.3: * O T HA GLN 17 - HB2 GLN 17 4.167% * 55.6657% (0.24 10.0 10.00 4.23 69.47) = 55.666% kept O T HA GLU- 15 - QB GLU- 15 4.167% * 35.3739% (0.15 10.0 10.00 2.79 4.67) = 35.374% kept T HA GLN 17 - QB GLU- 15 4.167% * 4.5389% (0.27 1.0 10.00 0.15 0.14) = 4.539% kept T HA GLN 17 - HB3 PRO 68 4.167% * 1.3966% (0.61 1.0 10.00 0.02 0.02) = 1.397% kept T HA GLU- 15 - HB3 PRO 68 4.167% * 0.7907% (0.34 1.0 10.00 0.02 0.02) = 0.791% T HA LEU 40 - HB3 PRO 68 4.167% * 0.5242% (0.23 1.0 10.00 0.02 0.02) = 0.524% T HA GLU- 15 - HB2 GLN 17 4.167% * 0.3152% (0.14 1.0 10.00 0.02 0.14) = 0.315% T HA LEU 40 - QB GLU- 15 4.167% * 0.2345% (0.10 1.0 10.00 0.02 0.02) = 0.234% T HA LEU 40 - HB2 GLN 17 4.167% * 0.2089% (0.09 1.0 10.00 0.02 0.02) = 0.209% HA SER 37 - HB3 PRO 68 4.167% * 0.1397% (0.61 1.0 1.00 0.02 0.02) = 0.140% HA THR 46 - HB3 PRO 68 4.167% * 0.1384% (0.60 1.0 1.00 0.02 0.02) = 0.138% HA VAL 42 - HB3 PRO 68 4.167% * 0.0847% (0.37 1.0 1.00 0.02 0.02) = 0.085% HA SER 13 - HB3 PRO 68 4.167% * 0.0791% (0.34 1.0 1.00 0.02 0.02) = 0.079% HA PRO 58 - HB3 PRO 68 4.167% * 0.0735% (0.32 1.0 1.00 0.02 0.02) = 0.073% HA SER 37 - QB GLU- 15 4.167% * 0.0625% (0.27 1.0 1.00 0.02 0.02) = 0.062% HA THR 46 - QB GLU- 15 4.167% * 0.0619% (0.27 1.0 1.00 0.02 0.02) = 0.062% HA SER 37 - HB2 GLN 17 4.167% * 0.0557% (0.24 1.0 1.00 0.02 0.02) = 0.056% HA THR 46 - HB2 GLN 17 4.167% * 0.0552% (0.24 1.0 1.00 0.02 0.02) = 0.055% HA VAL 42 - QB GLU- 15 4.167% * 0.0379% (0.16 1.0 1.00 0.02 0.02) = 0.038% HA SER 13 - QB GLU- 15 4.167% * 0.0354% (0.15 1.0 1.00 0.02 0.02) = 0.035% HA VAL 42 - HB2 GLN 17 4.167% * 0.0338% (0.15 1.0 1.00 0.02 0.02) = 0.034% HA PRO 58 - QB GLU- 15 4.167% * 0.0329% (0.14 1.0 1.00 0.02 0.02) = 0.033% HA SER 13 - HB2 GLN 17 4.167% * 0.0315% (0.14 1.0 1.00 0.02 0.02) = 0.032% HA PRO 58 - HB2 GLN 17 4.167% * 0.0293% (0.13 1.0 1.00 0.02 0.02) = 0.029% Peak 64 (2.01, 2.01, 31.84 ppm): 3 diagonal assignments: HB3 PRO 68 - HB3 PRO 68 (0.49) kept QB GLU- 15 - QB GLU- 15 (0.27) kept * HB2 GLN 17 - HB2 GLN 17 (0.24) kept Peak 65 (2.21, 2.01, 31.84 ppm): 21 chemical-shift based assignments, quality = 0.306, support = 2.31, residual support = 31.2: * O T QG GLN 17 - HB2 GLN 17 4.762% * 44.8935% (0.18 10.0 10.00 4.55 69.47) = 44.893% kept T HB VAL 70 - HB3 PRO 68 4.762% * 38.7643% (0.51 1.0 10.00 0.63 0.02) = 38.764% kept T HB VAL 70 - HB2 GLN 17 4.762% * 6.9680% (0.20 1.0 10.00 0.28 0.24) = 6.968% kept T QG GLN 17 - QB GLU- 15 4.762% * 3.6606% (0.21 1.0 10.00 0.15 0.14) = 3.661% kept T QG GLN 17 - HB3 PRO 68 4.762% * 1.1264% (0.46 1.0 10.00 0.02 0.02) = 1.126% kept T HG2 GLU- 100 - HB3 PRO 68 4.762% * 0.9535% (0.39 1.0 10.00 0.02 0.02) = 0.953% T HB2 GLU- 25 - HB3 PRO 68 4.762% * 0.9535% (0.39 1.0 10.00 0.02 0.02) = 0.953% T HB VAL 70 - QB GLU- 15 4.762% * 0.5507% (0.23 1.0 10.00 0.02 0.02) = 0.551% T HG2 GLU- 100 - QB GLU- 15 4.762% * 0.4265% (0.18 1.0 10.00 0.02 0.02) = 0.427% T HB2 GLU- 25 - QB GLU- 15 4.762% * 0.4265% (0.18 1.0 10.00 0.02 0.02) = 0.427% T HG2 GLU- 100 - HB2 GLN 17 4.762% * 0.3800% (0.16 1.0 10.00 0.02 0.02) = 0.380% T HB2 GLU- 25 - HB2 GLN 17 4.762% * 0.3800% (0.16 1.0 10.00 0.02 0.02) = 0.380% HB2 MET 96 - HB3 PRO 68 4.762% * 0.1461% (0.60 1.0 1.00 0.02 0.02) = 0.146% HB3 ASP- 76 - HB3 PRO 68 4.762% * 0.0834% (0.34 1.0 1.00 0.02 0.02) = 0.083% HB2 MET 96 - QB GLU- 15 4.762% * 0.0654% (0.27 1.0 1.00 0.02 0.02) = 0.065% HB2 MET 96 - HB2 GLN 17 4.762% * 0.0582% (0.24 1.0 1.00 0.02 0.02) = 0.058% HB2 ASP- 105 - HB3 PRO 68 4.762% * 0.0503% (0.21 1.0 1.00 0.02 0.02) = 0.050% HB3 ASP- 76 - QB GLU- 15 4.762% * 0.0373% (0.15 1.0 1.00 0.02 0.02) = 0.037% HB3 ASP- 76 - HB2 GLN 17 4.762% * 0.0333% (0.14 1.0 1.00 0.02 0.02) = 0.033% HB2 ASP- 105 - QB GLU- 15 4.762% * 0.0225% (0.09 1.0 1.00 0.02 0.02) = 0.022% HB2 ASP- 105 - HB2 GLN 17 4.762% * 0.0200% (0.08 1.0 1.00 0.02 0.02) = 0.020% Peak 66 (4.42, 2.21, 33.80 ppm): 16 chemical-shift based assignments, quality = 0.758, support = 4.28, residual support = 68.9: * O T HA GLN 17 - QG GLN 17 6.250% * 99.2429% (0.76 10.0 10.00 4.31 69.47) = 99.243% kept T HA GLN 17 - HB VAL 70 6.250% * 0.2033% (0.16 1.0 10.00 0.02 0.24) = 0.203% HA SER 37 - QG GLN 17 6.250% * 0.0992% (0.76 1.0 1.00 0.02 0.02) = 0.099% HA THR 46 - QG GLN 17 6.250% * 0.0984% (0.76 1.0 1.00 0.02 0.02) = 0.098% HA VAL 42 - QG GLN 17 6.250% * 0.0602% (0.46 1.0 1.00 0.02 0.02) = 0.060% HA GLU- 15 - QG GLN 17 6.250% * 0.0562% (0.43 1.0 1.00 0.02 0.14) = 0.056% HA SER 13 - QG GLN 17 6.250% * 0.0562% (0.43 1.0 1.00 0.02 0.02) = 0.056% HA PRO 58 - QG GLN 17 6.250% * 0.0522% (0.40 1.0 1.00 0.02 0.02) = 0.052% HA LEU 40 - QG GLN 17 6.250% * 0.0372% (0.29 1.0 1.00 0.02 0.02) = 0.037% HA SER 37 - HB VAL 70 6.250% * 0.0203% (0.16 1.0 1.00 0.02 0.02) = 0.020% HA THR 46 - HB VAL 70 6.250% * 0.0201% (0.16 1.0 1.00 0.02 0.02) = 0.020% HA VAL 42 - HB VAL 70 6.250% * 0.0123% (0.09 1.0 1.00 0.02 0.02) = 0.012% HA SER 13 - HB VAL 70 6.250% * 0.0115% (0.09 1.0 1.00 0.02 0.02) = 0.012% HA GLU- 15 - HB VAL 70 6.250% * 0.0115% (0.09 1.0 1.00 0.02 0.02) = 0.012% HA PRO 58 - HB VAL 70 6.250% * 0.0107% (0.08 1.0 1.00 0.02 0.02) = 0.011% HA LEU 40 - HB VAL 70 6.250% * 0.0076% (0.06 1.0 1.00 0.02 27.54) = 0.008% Peak 67 (2.01, 2.21, 33.80 ppm): 24 chemical-shift based assignments, quality = 0.722, support = 4.0, residual support = 60.8: * O T HB2 GLN 17 - QG GLN 17 4.167% * 87.4619% (0.76 10.0 10.00 4.55 69.47) = 87.462% kept T QB GLU- 15 - QG GLN 17 4.167% * 6.3537% (0.76 1.0 10.00 0.15 0.14) = 6.354% kept T HB3 GLU- 25 - HB VAL 70 4.167% * 3.5566% (0.15 1.0 10.00 0.42 0.02) = 3.557% kept T HB3 GLU- 25 - QG GLN 17 4.167% * 0.8274% (0.72 1.0 10.00 0.02 0.02) = 0.827% T HB3 PRO 68 - QG GLN 17 4.167% * 0.7003% (0.61 1.0 10.00 0.02 0.02) = 0.700% T HB3 GLU- 100 - QG GLN 17 4.167% * 0.1947% (0.17 1.0 10.00 0.02 0.02) = 0.195% T QB GLU- 15 - HB VAL 70 4.167% * 0.1792% (0.16 1.0 10.00 0.02 0.02) = 0.179% T HB2 GLN 17 - HB VAL 70 4.167% * 0.1792% (0.16 1.0 10.00 0.02 0.24) = 0.179% T HB3 PRO 68 - HB VAL 70 4.167% * 0.1435% (0.13 1.0 10.00 0.02 0.02) = 0.143% HB2 LYS+ 111 - QG GLN 17 4.167% * 0.0867% (0.76 1.0 1.00 0.02 0.02) = 0.087% QB GLU- 114 - QG GLN 17 4.167% * 0.0566% (0.49 1.0 1.00 0.02 0.02) = 0.057% HB ILE 19 - QG GLN 17 4.167% * 0.0495% (0.43 1.0 1.00 0.02 0.02) = 0.050% HG2 PRO 68 - QG GLN 17 4.167% * 0.0426% (0.37 1.0 1.00 0.02 0.02) = 0.043% T HB3 GLU- 100 - HB VAL 70 4.167% * 0.0399% (0.03 1.0 10.00 0.02 0.02) = 0.040% HG3 GLN 30 - QG GLN 17 4.167% * 0.0360% (0.31 1.0 1.00 0.02 0.02) = 0.036% HB2 LYS+ 111 - HB VAL 70 4.167% * 0.0178% (0.16 1.0 1.00 0.02 0.02) = 0.018% HB2 GLN 30 - QG GLN 17 4.167% * 0.0153% (0.13 1.0 1.00 0.02 0.02) = 0.015% HB ILE 119 - QG GLN 17 4.167% * 0.0153% (0.13 1.0 1.00 0.02 0.26) = 0.015% QB GLU- 114 - HB VAL 70 4.167% * 0.0116% (0.10 1.0 1.00 0.02 0.02) = 0.012% HB ILE 19 - HB VAL 70 4.167% * 0.0101% (0.09 1.0 1.00 0.02 0.92) = 0.010% HG2 PRO 68 - HB VAL 70 4.167% * 0.0087% (0.08 1.0 1.00 0.02 0.02) = 0.009% HG3 GLN 30 - HB VAL 70 4.167% * 0.0074% (0.06 1.0 1.00 0.02 0.02) = 0.007% HB ILE 119 - HB VAL 70 4.167% * 0.0031% (0.03 1.0 1.00 0.02 3.21) = 0.003% HB2 GLN 30 - HB VAL 70 4.167% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 68 (2.21, 2.21, 33.80 ppm): 2 diagonal assignments: * QG GLN 17 - QG GLN 17 (0.58) kept HB VAL 70 - HB VAL 70 (0.13) kept Peak 69 (4.00, 4.00, 62.64 ppm): 1 diagonal assignment: * HA VAL 18 - HA VAL 18 (1.00) kept Peak 70 (1.96, 4.00, 62.64 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 3.4, residual support = 63.4: * O T HB VAL 18 - HA VAL 18 16.667% * 99.6862% (1.00 10.0 10.00 3.41 63.58) = 99.686% kept HB3 ARG+ 54 - HA VAL 18 16.667% * 0.0894% (0.90 1.0 1.00 0.02 0.02) = 0.089% HB2 LEU 67 - HA VAL 18 16.667% * 0.0894% (0.90 1.0 1.00 0.02 0.02) = 0.089% HB2 LEU 115 - HA VAL 18 16.667% * 0.0524% (0.53 1.0 1.00 0.02 0.02) = 0.052% HG3 PRO 58 - HA VAL 18 16.667% * 0.0485% (0.49 1.0 1.00 0.02 0.02) = 0.049% HB2 LEU 40 - HA VAL 18 16.667% * 0.0340% (0.34 1.0 1.00 0.02 0.02) = 0.034% Peak 71 (0.86, 4.00, 62.64 ppm): 7 chemical-shift based assignments, quality = 0.992, support = 3.31, residual support = 51.5: * O T QG1 VAL 18 - HA VAL 18 14.286% * 80.9350% (1.00 10.0 10.00 3.99 63.58) = 80.935% kept T QG1 VAL 70 - HA VAL 18 14.286% * 17.0840% (0.98 1.0 10.00 0.43 0.26) = 17.084% kept QD1 LEU 71 - HA VAL 18 14.286% * 1.8024% (0.84 1.0 1.00 0.53 0.10) = 1.802% kept QD1 LEU 123 - HA VAL 18 14.286% * 0.0676% (0.84 1.0 1.00 0.02 0.02) = 0.068% HB3 LEU 63 - HA VAL 18 14.286% * 0.0556% (0.69 1.0 1.00 0.02 0.02) = 0.056% HB3 LEU 104 - HA VAL 18 14.286% * 0.0394% (0.49 1.0 1.00 0.02 0.02) = 0.039% QG1 VAL 108 - HA VAL 18 14.286% * 0.0160% (0.20 1.0 1.00 0.02 0.02) = 0.016% Peak 72 (0.75, 4.00, 62.64 ppm): 7 chemical-shift based assignments, quality = 0.951, support = 3.99, residual support = 57.1: * O T QG2 VAL 18 - HA VAL 18 14.286% * 85.7933% (1.00 10.0 10.00 4.03 63.58) = 85.793% kept QD1 ILE 19 - HA VAL 18 14.286% * 12.8830% (0.73 1.0 1.00 4.14 19.51) = 12.883% kept T QG1 VAL 41 - HA VAL 18 14.286% * 0.6557% (0.76 1.0 10.00 0.02 0.11) = 0.656% T QD2 LEU 104 - HA VAL 18 14.286% * 0.4857% (0.57 1.0 10.00 0.02 0.02) = 0.486% QG2 THR 46 - HA VAL 18 14.286% * 0.0841% (0.98 1.0 1.00 0.02 0.71) = 0.084% QG1 VAL 43 - HA VAL 18 14.286% * 0.0792% (0.92 1.0 1.00 0.02 0.02) = 0.079% HG LEU 31 - HA VAL 18 14.286% * 0.0191% (0.22 1.0 1.00 0.02 0.02) = 0.019% Peak 73 (4.00, 1.96, 32.56 ppm): 10 chemical-shift based assignments, quality = 0.994, support = 3.39, residual support = 63.2: * O T HA VAL 18 - HB VAL 18 10.000% * 99.3791% (1.00 10.0 10.00 3.41 63.58) = 99.379% kept HA GLU- 29 - HB VAL 18 10.000% * 0.0992% (1.00 1.0 1.00 0.02 0.02) = 0.099% HB2 SER 82 - HB VAL 18 10.000% * 0.0985% (0.99 1.0 1.00 0.02 0.02) = 0.098% HA LYS+ 33 - HB VAL 18 10.000% * 0.0940% (0.95 1.0 1.00 0.02 0.02) = 0.094% HA SER 48 - HB VAL 18 10.000% * 0.0722% (0.73 1.0 1.00 0.02 0.02) = 0.072% HA VAL 70 - HB VAL 18 10.000% * 0.0683% (0.69 1.0 1.00 0.02 0.26) = 0.068% HA GLN 116 - HB VAL 18 10.000% * 0.0683% (0.69 1.0 1.00 0.02 0.02) = 0.068% HA ALA 88 - HB VAL 18 10.000% * 0.0484% (0.49 1.0 1.00 0.02 0.02) = 0.048% HA GLN 32 - HB VAL 18 10.000% * 0.0446% (0.45 1.0 1.00 0.02 0.02) = 0.045% HD2 PRO 52 - HB VAL 18 10.000% * 0.0276% (0.28 1.0 1.00 0.02 0.02) = 0.028% Peak 74 (1.96, 1.96, 32.56 ppm): 1 diagonal assignment: * HB VAL 18 - HB VAL 18 (1.00) kept Peak 75 (0.86, 1.96, 32.56 ppm): 7 chemical-shift based assignments, quality = 0.996, support = 3.35, residual support = 63.3: * O T QG1 VAL 18 - HB VAL 18 14.286% * 99.5994% (1.00 10.0 10.00 3.36 63.58) = 99.599% kept QG1 VAL 70 - HB VAL 18 14.286% * 0.0976% (0.98 1.0 1.00 0.02 0.26) = 0.098% QD1 LEU 123 - HB VAL 18 14.286% * 0.0832% (0.84 1.0 1.00 0.02 0.02) = 0.083% QD1 LEU 71 - HB VAL 18 14.286% * 0.0832% (0.84 1.0 1.00 0.02 0.10) = 0.083% HB3 LEU 63 - HB VAL 18 14.286% * 0.0684% (0.69 1.0 1.00 0.02 0.02) = 0.068% HB3 LEU 104 - HB VAL 18 14.286% * 0.0485% (0.49 1.0 1.00 0.02 0.02) = 0.048% QG1 VAL 108 - HB VAL 18 14.286% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 76 (0.75, 1.96, 32.56 ppm): 7 chemical-shift based assignments, quality = 0.954, support = 3.33, residual support = 57.4: * O T QG2 VAL 18 - HB VAL 18 14.286% * 86.6704% (1.00 10.0 10.00 3.32 63.58) = 86.670% kept QD1 ILE 19 - HB VAL 18 14.286% * 11.9922% (0.73 1.0 1.00 3.81 19.51) = 11.992% kept T QG1 VAL 41 - HB VAL 18 14.286% * 0.6624% (0.76 1.0 10.00 0.02 0.11) = 0.662% T QD2 LEU 104 - HB VAL 18 14.286% * 0.4907% (0.57 1.0 10.00 0.02 0.02) = 0.491% QG2 THR 46 - HB VAL 18 14.286% * 0.0850% (0.98 1.0 1.00 0.02 0.71) = 0.085% QG1 VAL 43 - HB VAL 18 14.286% * 0.0800% (0.92 1.0 1.00 0.02 0.02) = 0.080% HG LEU 31 - HB VAL 18 14.286% * 0.0193% (0.22 1.0 1.00 0.02 0.02) = 0.019% Peak 77 (4.00, 0.86, 22.91 ppm): 10 chemical-shift based assignments, quality = 0.927, support = 3.32, residual support = 51.1: * O T HA VAL 18 - QG1 VAL 18 10.000% * 80.2800% (1.00 10.0 10.00 3.99 63.58) = 80.280% kept T HA VAL 70 - QG1 VAL 18 10.000% * 18.0328% (0.69 1.0 10.00 0.65 0.26) = 18.033% kept T HB2 SER 82 - QG1 VAL 18 10.000% * 0.7957% (0.99 1.0 10.00 0.02 0.02) = 0.796% T HA SER 48 - QG1 VAL 18 10.000% * 0.5830% (0.73 1.0 10.00 0.02 0.02) = 0.583% HA GLU- 29 - QG1 VAL 18 10.000% * 0.0801% (1.00 1.0 1.00 0.02 0.02) = 0.080% HA LYS+ 33 - QG1 VAL 18 10.000% * 0.0759% (0.95 1.0 1.00 0.02 0.02) = 0.076% HA GLN 116 - QG1 VAL 18 10.000% * 0.0551% (0.69 1.0 1.00 0.02 0.02) = 0.055% HA ALA 88 - QG1 VAL 18 10.000% * 0.0391% (0.49 1.0 1.00 0.02 0.02) = 0.039% HA GLN 32 - QG1 VAL 18 10.000% * 0.0360% (0.45 1.0 1.00 0.02 0.02) = 0.036% HD2 PRO 52 - QG1 VAL 18 10.000% * 0.0223% (0.28 1.0 1.00 0.02 0.02) = 0.022% Peak 78 (1.96, 0.86, 22.91 ppm): 6 chemical-shift based assignments, quality = 0.99, support = 3.27, residual support = 61.6: * O T HB VAL 18 - QG1 VAL 18 16.667% * 96.9425% (1.00 10.0 10.00 3.36 63.58) = 96.942% kept HB2 LEU 67 - QG1 VAL 18 16.667% * 2.2666% (0.90 1.0 1.00 0.52 0.02) = 2.267% kept HB2 LEU 40 - QG1 VAL 18 16.667% * 0.6058% (0.34 1.0 1.00 0.37 0.02) = 0.606% HB3 ARG+ 54 - QG1 VAL 18 16.667% * 0.0869% (0.90 1.0 1.00 0.02 0.02) = 0.087% HB2 LEU 115 - QG1 VAL 18 16.667% * 0.0510% (0.53 1.0 1.00 0.02 0.02) = 0.051% HG3 PRO 58 - QG1 VAL 18 16.667% * 0.0472% (0.49 1.0 1.00 0.02 0.02) = 0.047% Peak 79 (0.86, 0.86, 22.91 ppm): 1 diagonal assignment: * QG1 VAL 18 - QG1 VAL 18 (1.00) kept Peak 80 (0.75, 0.86, 22.91 ppm): 7 chemical-shift based assignments, quality = 0.948, support = 3.6, residual support = 52.7: * O T QG2 VAL 18 - QG1 VAL 18 14.286% * 79.2580% (1.00 10.0 10.00 3.92 63.58) = 79.258% kept QD1 ILE 19 - QG1 VAL 18 14.286% * 11.5741% (0.73 1.0 1.00 4.02 19.51) = 11.574% kept T QG1 VAL 41 - QG1 VAL 18 14.286% * 6.2700% (0.76 1.0 10.00 0.21 0.11) = 6.270% kept QG2 THR 46 - QG1 VAL 18 14.286% * 2.3585% (0.98 1.0 1.00 0.61 0.71) = 2.358% kept T QD2 LEU 104 - QG1 VAL 18 14.286% * 0.4487% (0.57 1.0 10.00 0.02 0.02) = 0.449% QG1 VAL 43 - QG1 VAL 18 14.286% * 0.0732% (0.92 1.0 1.00 0.02 0.02) = 0.073% HG LEU 31 - QG1 VAL 18 14.286% * 0.0176% (0.22 1.0 1.00 0.02 0.02) = 0.018% Peak 81 (4.00, 0.75, 22.78 ppm): 30 chemical-shift based assignments, quality = 0.975, support = 3.93, residual support = 62.0: * O T HA VAL 18 - QG2 VAL 18 3.333% * 97.5402% (1.00 10.0 10.00 4.03 63.58) = 97.540% kept T HA VAL 18 - QG1 VAL 41 3.333% * 0.7454% (0.76 1.0 10.00 0.02 0.11) = 0.745% HA GLU- 29 - QG2 VAL 18 3.333% * 0.4930% (1.00 1.0 1.00 0.10 0.02) = 0.493% T HA VAL 18 - QD2 LEU 104 3.333% * 0.1499% (0.15 1.0 10.00 0.02 0.02) = 0.150% HB2 SER 82 - QG2 VAL 18 3.333% * 0.0967% (0.99 1.0 1.00 0.02 0.02) = 0.097% HA LYS+ 33 - QG2 VAL 18 3.333% * 0.0923% (0.95 1.0 1.00 0.02 0.02) = 0.092% HA GLU- 29 - QG1 VAL 41 3.333% * 0.0744% (0.76 1.0 1.00 0.02 0.02) = 0.074% HB2 SER 82 - QG1 VAL 41 3.333% * 0.0739% (0.76 1.0 1.00 0.02 0.02) = 0.074% HA SER 48 - QG2 VAL 18 3.333% * 0.0708% (0.73 1.0 1.00 0.02 0.02) = 0.071% HA LYS+ 33 - QG1 VAL 41 3.333% * 0.0705% (0.72 1.0 1.00 0.02 0.02) = 0.071% HA GLN 116 - QG2 VAL 18 3.333% * 0.0670% (0.69 1.0 1.00 0.02 0.02) = 0.067% HA VAL 70 - QG2 VAL 18 3.333% * 0.0670% (0.69 1.0 1.00 0.02 0.26) = 0.067% HA SER 48 - QG1 VAL 41 3.333% * 0.0541% (0.55 1.0 1.00 0.02 0.02) = 0.054% HA VAL 70 - QG1 VAL 41 3.333% * 0.0512% (0.52 1.0 1.00 0.02 2.14) = 0.051% HA GLN 116 - QG1 VAL 41 3.333% * 0.0512% (0.52 1.0 1.00 0.02 0.02) = 0.051% HA ALA 88 - QG2 VAL 18 3.333% * 0.0475% (0.49 1.0 1.00 0.02 0.02) = 0.047% HA GLN 32 - QG2 VAL 18 3.333% * 0.0437% (0.45 1.0 1.00 0.02 0.02) = 0.044% HA ALA 88 - QG1 VAL 41 3.333% * 0.0363% (0.37 1.0 1.00 0.02 0.13) = 0.036% HA GLN 32 - QG1 VAL 41 3.333% * 0.0334% (0.34 1.0 1.00 0.02 0.02) = 0.033% HD2 PRO 52 - QG2 VAL 18 3.333% * 0.0271% (0.28 1.0 1.00 0.02 0.02) = 0.027% HD2 PRO 52 - QG1 VAL 41 3.333% * 0.0207% (0.21 1.0 1.00 0.02 0.02) = 0.021% HA GLU- 29 - QD2 LEU 104 3.333% * 0.0150% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB2 SER 82 - QD2 LEU 104 3.333% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.015% HA LYS+ 33 - QD2 LEU 104 3.333% * 0.0142% (0.15 1.0 1.00 0.02 0.02) = 0.014% HA SER 48 - QD2 LEU 104 3.333% * 0.0109% (0.11 1.0 1.00 0.02 0.02) = 0.011% HA GLN 116 - QD2 LEU 104 3.333% * 0.0103% (0.11 1.0 1.00 0.02 0.02) = 0.010% HA VAL 70 - QD2 LEU 104 3.333% * 0.0103% (0.11 1.0 1.00 0.02 0.02) = 0.010% HA ALA 88 - QD2 LEU 104 3.333% * 0.0073% (0.07 1.0 1.00 0.02 0.02) = 0.007% HA GLN 32 - QD2 LEU 104 3.333% * 0.0067% (0.07 1.0 1.00 0.02 0.02) = 0.007% HD2 PRO 52 - QD2 LEU 104 3.333% * 0.0042% (0.04 1.0 1.00 0.02 0.02) = 0.004% Peak 82 (1.96, 0.75, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.947, support = 3.33, residual support = 59.9: * O T HB VAL 18 - QG2 VAL 18 5.556% * 93.2973% (1.00 10.0 10.00 3.32 63.58) = 93.297% kept HB2 LEU 40 - QG1 VAL 41 5.556% * 5.3074% (0.26 1.0 1.00 4.36 11.62) = 5.307% kept T HB VAL 18 - QG1 VAL 41 5.556% * 0.7130% (0.76 1.0 10.00 0.02 0.11) = 0.713% T HB VAL 18 - QD2 LEU 104 5.556% * 0.1434% (0.15 1.0 10.00 0.02 0.02) = 0.143% HB3 ARG+ 54 - QG2 VAL 18 5.556% * 0.0837% (0.90 1.0 1.00 0.02 0.02) = 0.084% HB2 LEU 67 - QG2 VAL 18 5.556% * 0.0837% (0.90 1.0 1.00 0.02 0.02) = 0.084% HB3 ARG+ 54 - QG1 VAL 41 5.556% * 0.0639% (0.69 1.0 1.00 0.02 0.02) = 0.064% HB2 LEU 67 - QG1 VAL 41 5.556% * 0.0639% (0.69 1.0 1.00 0.02 0.02) = 0.064% HB2 LEU 115 - QG2 VAL 18 5.556% * 0.0491% (0.53 1.0 1.00 0.02 0.02) = 0.049% HG3 PRO 58 - QG2 VAL 18 5.556% * 0.0454% (0.49 1.0 1.00 0.02 0.02) = 0.045% HB2 LEU 115 - QG1 VAL 41 5.556% * 0.0375% (0.40 1.0 1.00 0.02 0.02) = 0.038% HG3 PRO 58 - QG1 VAL 41 5.556% * 0.0347% (0.37 1.0 1.00 0.02 0.02) = 0.035% HB2 LEU 40 - QG2 VAL 18 5.556% * 0.0318% (0.34 1.0 1.00 0.02 0.02) = 0.032% HB3 ARG+ 54 - QD2 LEU 104 5.556% * 0.0129% (0.14 1.0 1.00 0.02 0.02) = 0.013% HB2 LEU 67 - QD2 LEU 104 5.556% * 0.0129% (0.14 1.0 1.00 0.02 0.02) = 0.013% HB2 LEU 115 - QD2 LEU 104 5.556% * 0.0075% (0.08 1.0 1.00 0.02 0.02) = 0.008% HG3 PRO 58 - QD2 LEU 104 5.556% * 0.0070% (0.07 1.0 1.00 0.02 0.02) = 0.007% HB2 LEU 40 - QD2 LEU 104 5.556% * 0.0049% (0.05 1.0 1.00 0.02 0.02) = 0.005% Peak 83 (0.86, 0.75, 22.78 ppm): 21 chemical-shift based assignments, quality = 0.911, support = 3.69, residual support = 65.6: * O T QG1 VAL 18 - QG2 VAL 18 4.762% * 85.4110% (1.00 10.0 10.00 3.92 63.58) = 85.411% kept T QG1 VAL 18 - QG1 VAL 41 4.762% * 6.7568% (0.76 1.0 10.00 0.21 0.11) = 6.757% kept O T HB3 LEU 104 - QD2 LEU 104 4.762% * 6.3883% (0.07 10.0 10.00 5.17 176.85) = 6.388% kept T HB3 LEU 104 - QG2 VAL 18 4.762% * 0.4157% (0.49 1.0 10.00 0.02 0.02) = 0.416% T HB3 LEU 104 - QG1 VAL 41 4.762% * 0.3177% (0.37 1.0 10.00 0.02 0.02) = 0.318% T QG1 VAL 18 - QD2 LEU 104 4.762% * 0.1312% (0.15 1.0 10.00 0.02 0.02) = 0.131% QG1 VAL 70 - QG2 VAL 18 4.762% * 0.0837% (0.98 1.0 1.00 0.02 0.26) = 0.084% QD1 LEU 71 - QG2 VAL 18 4.762% * 0.0713% (0.84 1.0 1.00 0.02 0.10) = 0.071% QD1 LEU 123 - QG2 VAL 18 4.762% * 0.0713% (0.84 1.0 1.00 0.02 0.02) = 0.071% QG1 VAL 70 - QG1 VAL 41 4.762% * 0.0640% (0.75 1.0 1.00 0.02 2.14) = 0.064% HB3 LEU 63 - QG2 VAL 18 4.762% * 0.0587% (0.69 1.0 1.00 0.02 0.02) = 0.059% QD1 LEU 123 - QG1 VAL 41 4.762% * 0.0545% (0.64 1.0 1.00 0.02 0.50) = 0.055% QD1 LEU 71 - QG1 VAL 41 4.762% * 0.0545% (0.64 1.0 1.00 0.02 1.35) = 0.055% HB3 LEU 63 - QG1 VAL 41 4.762% * 0.0448% (0.52 1.0 1.00 0.02 0.02) = 0.045% QG1 VAL 108 - QG2 VAL 18 4.762% * 0.0169% (0.20 1.0 1.00 0.02 0.02) = 0.017% QG1 VAL 108 - QG1 VAL 41 4.762% * 0.0129% (0.15 1.0 1.00 0.02 0.02) = 0.013% QG1 VAL 70 - QD2 LEU 104 4.762% * 0.0129% (0.15 1.0 1.00 0.02 0.02) = 0.013% QD1 LEU 71 - QD2 LEU 104 4.762% * 0.0110% (0.13 1.0 1.00 0.02 0.02) = 0.011% QD1 LEU 123 - QD2 LEU 104 4.762% * 0.0110% (0.13 1.0 1.00 0.02 0.02) = 0.011% HB3 LEU 63 - QD2 LEU 104 4.762% * 0.0090% (0.11 1.0 1.00 0.02 0.25) = 0.009% QG1 VAL 108 - QD2 LEU 104 4.762% * 0.0026% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 84 (0.75, 0.75, 22.78 ppm): 3 diagonal assignments: * QG2 VAL 18 - QG2 VAL 18 (1.00) kept QG1 VAL 41 - QG1 VAL 41 (0.58) kept QD2 LEU 104 - QD2 LEU 104 (0.09) kept Peak 85 (4.18, 4.18, 60.49 ppm): 1 diagonal assignment: * HA ILE 19 - HA ILE 19 (1.00) kept Peak 86 (2.00, 4.18, 60.49 ppm): 10 chemical-shift based assignments, quality = 0.988, support = 5.76, residual support = 136.7: * O T HB ILE 19 - HA ILE 19 10.000% * 98.7896% (1.00 10.0 10.00 5.83 138.37) = 98.790% kept T HB3 GLU- 25 - HA ILE 19 10.000% * 0.7550% (0.76 1.0 10.00 0.02 0.02) = 0.755% QB GLU- 114 - HA ILE 19 10.000% * 0.0979% (0.99 1.0 1.00 0.02 0.02) = 0.098% HG2 PRO 68 - HA ILE 19 10.000% * 0.0979% (0.99 1.0 1.00 0.02 0.02) = 0.098% HB2 GLN 17 - HA ILE 19 10.000% * 0.0559% (0.57 1.0 1.00 0.02 0.02) = 0.056% QB GLU- 15 - HA ILE 19 10.000% * 0.0559% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB2 LYS+ 111 - HA ILE 19 10.000% * 0.0481% (0.49 1.0 1.00 0.02 0.02) = 0.048% HG3 PRO 58 - HA ILE 19 10.000% * 0.0406% (0.41 1.0 1.00 0.02 0.02) = 0.041% HB2 LEU 115 - HA ILE 19 10.000% * 0.0371% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB3 PRO 68 - HA ILE 19 10.000% * 0.0220% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 87 (1.42, 4.18, 60.49 ppm): 12 chemical-shift based assignments, quality = 0.924, support = 5.77, residual support = 124.1: * O T HG12 ILE 19 - HA ILE 19 8.333% * 89.2798% (1.00 10.0 10.00 6.40 138.37) = 89.280% kept T HG LEU 73 - HA ILE 19 8.333% * 9.0087% (0.34 1.0 10.00 0.59 6.58) = 9.009% kept T HG LEU 80 - HA ILE 19 8.333% * 0.8751% (0.98 1.0 10.00 0.02 0.02) = 0.875% HB3 LEU 67 - HA ILE 19 8.333% * 0.2460% (0.73 1.0 1.00 0.08 0.02) = 0.246% QG LYS+ 66 - HA ILE 19 8.333% * 0.2017% (0.53 1.0 1.00 0.09 0.02) = 0.202% QB ALA 110 - HA ILE 19 8.333% * 0.0885% (0.99 1.0 1.00 0.02 0.02) = 0.088% QB ALA 61 - HA ILE 19 8.333% * 0.0774% (0.87 1.0 1.00 0.02 0.02) = 0.077% HB2 LEU 80 - HA ILE 19 8.333% * 0.0682% (0.76 1.0 1.00 0.02 0.02) = 0.068% HD3 LYS+ 121 - HA ILE 19 8.333% * 0.0542% (0.61 1.0 1.00 0.02 0.02) = 0.054% HB3 LYS+ 74 - HA ILE 19 8.333% * 0.0505% (0.57 1.0 1.00 0.02 5.61) = 0.051% QB LEU 98 - HA ILE 19 8.333% * 0.0276% (0.31 1.0 1.00 0.02 0.02) = 0.028% HG2 LYS+ 102 - HA ILE 19 8.333% * 0.0223% (0.25 1.0 1.00 0.02 2.06) = 0.022% Peak 88 (1.25, 4.18, 60.49 ppm): 11 chemical-shift based assignments, quality = 0.972, support = 4.88, residual support = 114.7: * O T HG13 ILE 19 - HA ILE 19 9.091% * 82.6087% (1.00 10.0 10.00 5.83 138.37) = 82.609% kept T HG LEU 71 - HA ILE 19 9.091% * 14.9251% (0.90 1.0 10.00 0.40 1.98) = 14.925% kept HG2 LYS+ 74 - HA ILE 19 9.091% * 1.2574% (0.92 1.0 1.00 0.33 5.61) = 1.257% kept HG3 LYS+ 99 - HA ILE 19 9.091% * 0.6586% (0.95 1.0 1.00 0.17 0.02) = 0.659% T QG2 ILE 56 - HA ILE 19 9.091% * 0.3100% (0.38 1.0 10.00 0.02 0.02) = 0.310% QB ALA 91 - HA ILE 19 9.091% * 0.0690% (0.84 1.0 1.00 0.02 0.02) = 0.069% QG2 THR 39 - HA ILE 19 9.091% * 0.0690% (0.84 1.0 1.00 0.02 0.02) = 0.069% HG3 LYS+ 38 - HA ILE 19 9.091% * 0.0468% (0.57 1.0 1.00 0.02 0.02) = 0.047% HG12 ILE 89 - HA ILE 19 9.091% * 0.0206% (0.25 1.0 1.00 0.02 0.02) = 0.021% QB ALA 34 - HA ILE 19 9.091% * 0.0184% (0.22 1.0 1.00 0.02 0.02) = 0.018% HG3 LYS+ 111 - HA ILE 19 9.091% * 0.0163% (0.20 1.0 1.00 0.02 0.02) = 0.016% Peak 89 (0.74, 4.18, 60.49 ppm): 7 chemical-shift based assignments, quality = 0.96, support = 4.88, residual support = 121.5: * T QD1 ILE 19 - HA ILE 19 14.286% * 85.8480% (1.00 10.00 4.96 138.37) = 85.848% kept QG2 VAL 18 - HA ILE 19 14.286% * 13.9121% (0.73 1.00 4.46 19.51) = 13.912% kept QD2 LEU 104 - HA ILE 19 14.286% * 0.0828% (0.97 1.00 0.02 0.02) = 0.083% QG2 THR 46 - HA ILE 19 14.286% * 0.0717% (0.84 1.00 0.02 1.10) = 0.072% QG1 VAL 43 - HA ILE 19 14.286% * 0.0418% (0.49 1.00 0.02 0.02) = 0.042% QG1 VAL 41 - HA ILE 19 14.286% * 0.0265% (0.31 1.00 0.02 0.02) = 0.026% QD1 LEU 98 - HA ILE 19 14.286% * 0.0170% (0.20 1.00 0.02 0.02) = 0.017% Peak 90 (4.18, 2.00, 37.78 ppm): 5 chemical-shift based assignments, quality = 0.985, support = 5.62, residual support = 133.1: * O T HA ILE 19 - HB ILE 19 20.000% * 96.2120% (1.00 10.0 10.00 5.83 138.37) = 96.212% kept HA CYS 53 - HB ILE 19 20.000% * 2.5148% (0.90 1.0 1.00 0.58 0.02) = 2.515% kept T HA GLU- 25 - HB ILE 19 20.000% * 0.8881% (0.92 1.0 10.00 0.02 0.02) = 0.888% T HA SER 82 - HB ILE 19 20.000% * 0.3611% (0.38 1.0 10.00 0.02 0.02) = 0.361% HA THR 26 - HB ILE 19 20.000% * 0.0240% (0.25 1.0 1.00 0.02 0.02) = 0.024% Peak 91 (2.00, 2.00, 37.78 ppm): 1 diagonal assignment: * HB ILE 19 - HB ILE 19 (1.00) kept Peak 92 (1.42, 2.00, 37.78 ppm): 12 chemical-shift based assignments, quality = 0.815, support = 4.3, residual support = 99.2: * O T HG12 ILE 19 - HB ILE 19 8.333% * 70.4584% (1.00 10.0 10.00 5.28 138.37) = 70.458% kept T HG LEU 73 - HB ILE 19 8.333% * 24.0339% (0.34 1.0 10.00 2.27 6.58) = 24.034% kept HB3 LYS+ 74 - HB ILE 19 8.333% * 2.5721% (0.57 1.0 1.00 1.29 5.61) = 2.572% kept T HB3 LEU 67 - HB ILE 19 8.333% * 1.9410% (0.73 1.0 10.00 0.08 0.02) = 1.941% kept T HG LEU 80 - HB ILE 19 8.333% * 0.6906% (0.98 1.0 10.00 0.02 0.02) = 0.691% QB ALA 110 - HB ILE 19 8.333% * 0.0698% (0.99 1.0 1.00 0.02 0.02) = 0.070% QB ALA 61 - HB ILE 19 8.333% * 0.0611% (0.87 1.0 1.00 0.02 0.02) = 0.061% HB2 LEU 80 - HB ILE 19 8.333% * 0.0538% (0.76 1.0 1.00 0.02 0.02) = 0.054% HD3 LYS+ 121 - HB ILE 19 8.333% * 0.0427% (0.61 1.0 1.00 0.02 0.02) = 0.043% QG LYS+ 66 - HB ILE 19 8.333% * 0.0371% (0.53 1.0 1.00 0.02 0.02) = 0.037% QB LEU 98 - HB ILE 19 8.333% * 0.0217% (0.31 1.0 1.00 0.02 0.02) = 0.022% HG2 LYS+ 102 - HB ILE 19 8.333% * 0.0176% (0.25 1.0 1.00 0.02 2.06) = 0.018% Peak 93 (1.25, 2.00, 37.78 ppm): 11 chemical-shift based assignments, quality = 0.957, support = 3.16, residual support = 78.1: * O T HG13 ILE 19 - HB ILE 19 9.091% * 55.1379% (1.00 10.0 10.00 5.00 138.37) = 55.138% kept T HG2 LYS+ 74 - HB ILE 19 9.091% * 25.5465% (0.92 1.0 10.00 1.00 5.61) = 25.547% kept T HG LEU 71 - HB ILE 19 9.091% * 18.9843% (0.90 1.0 10.00 0.77 1.98) = 18.984% kept T HG3 LYS+ 111 - HB ILE 19 9.091% * 0.1091% (0.20 1.0 10.00 0.02 0.02) = 0.109% HG3 LYS+ 99 - HB ILE 19 9.091% * 0.0522% (0.95 1.0 1.00 0.02 0.02) = 0.052% QB ALA 91 - HB ILE 19 9.091% * 0.0461% (0.84 1.0 1.00 0.02 0.02) = 0.046% QG2 THR 39 - HB ILE 19 9.091% * 0.0461% (0.84 1.0 1.00 0.02 0.02) = 0.046% HG3 LYS+ 38 - HB ILE 19 9.091% * 0.0312% (0.57 1.0 1.00 0.02 0.02) = 0.031% QG2 ILE 56 - HB ILE 19 9.091% * 0.0207% (0.38 1.0 1.00 0.02 0.02) = 0.021% HG12 ILE 89 - HB ILE 19 9.091% * 0.0137% (0.25 1.0 1.00 0.02 0.02) = 0.014% QB ALA 34 - HB ILE 19 9.091% * 0.0123% (0.22 1.0 1.00 0.02 0.02) = 0.012% Peak 94 (0.74, 2.00, 37.78 ppm): 7 chemical-shift based assignments, quality = 0.96, support = 4.22, residual support = 121.7: * O T QD1 ILE 19 - HB ILE 19 14.286% * 85.9811% (1.00 10.0 10.00 4.20 138.37) = 85.981% kept QG2 VAL 18 - HB ILE 19 14.286% * 13.7787% (0.73 1.0 1.00 4.41 19.51) = 13.779% kept QD2 LEU 104 - HB ILE 19 14.286% * 0.0830% (0.97 1.0 1.00 0.02 0.02) = 0.083% QG2 THR 46 - HB ILE 19 14.286% * 0.0718% (0.84 1.0 1.00 0.02 1.10) = 0.072% QG1 VAL 43 - HB ILE 19 14.286% * 0.0419% (0.49 1.0 1.00 0.02 0.02) = 0.042% QG1 VAL 41 - HB ILE 19 14.286% * 0.0265% (0.31 1.0 1.00 0.02 0.02) = 0.027% QD1 LEU 98 - HB ILE 19 14.286% * 0.0170% (0.20 1.0 1.00 0.02 0.02) = 0.017% Peak 95 (4.18, 1.42, 27.25 ppm): 15 chemical-shift based assignments, quality = 0.987, support = 6.19, residual support = 133.4: * O T HA ILE 19 - HG12 ILE 19 6.667% * 96.4108% (1.00 10.0 10.00 6.40 138.37) = 96.411% kept HA CYS 53 - HG12 ILE 19 6.667% * 2.5560% (0.90 1.0 1.00 0.59 0.02) = 2.556% kept T HA ILE 19 - HG LEU 80 6.667% * 0.3954% (0.41 1.0 10.00 0.02 0.02) = 0.395% T HA ILE 19 - HG LEU 73 6.667% * 0.3149% (0.33 1.0 10.00 0.02 6.58) = 0.315% HA GLU- 25 - HG12 ILE 19 6.667% * 0.0890% (0.92 1.0 1.00 0.02 0.02) = 0.089% HA GLU- 25 - HG LEU 80 6.667% * 0.0365% (0.38 1.0 1.00 0.02 0.02) = 0.037% HA SER 82 - HG12 ILE 19 6.667% * 0.0362% (0.38 1.0 1.00 0.02 0.02) = 0.036% HA CYS 53 - HG LEU 80 6.667% * 0.0355% (0.37 1.0 1.00 0.02 0.02) = 0.035% HA GLU- 25 - HG LEU 73 6.667% * 0.0291% (0.30 1.0 1.00 0.02 0.02) = 0.029% HA CYS 53 - HG LEU 73 6.667% * 0.0282% (0.29 1.0 1.00 0.02 0.02) = 0.028% HA THR 26 - HG12 ILE 19 6.667% * 0.0240% (0.25 1.0 1.00 0.02 0.02) = 0.024% HA SER 82 - HG LEU 80 6.667% * 0.0148% (0.15 1.0 1.00 0.02 0.17) = 0.015% HA SER 82 - HG LEU 73 6.667% * 0.0118% (0.12 1.0 1.00 0.02 0.02) = 0.012% HA THR 26 - HG LEU 80 6.667% * 0.0099% (0.10 1.0 1.00 0.02 0.02) = 0.010% HA THR 26 - HG LEU 73 6.667% * 0.0079% (0.08 1.0 1.00 0.02 0.02) = 0.008% Peak 96 (2.00, 1.42, 27.25 ppm): 30 chemical-shift based assignments, quality = 0.826, support = 4.49, residual support = 104.9: * O T HB ILE 19 - HG12 ILE 19 3.333% * 74.6257% (1.00 10.0 10.00 5.28 138.37) = 74.626% kept T HB ILE 19 - HG LEU 73 3.333% * 24.3716% (0.33 1.0 10.00 2.27 6.58) = 24.372% kept T HB ILE 19 - HG LEU 80 3.333% * 0.3061% (0.41 1.0 10.00 0.02 0.02) = 0.306% HG2 PRO 68 - HG12 ILE 19 3.333% * 0.0740% (0.99 1.0 1.00 0.02 0.02) = 0.074% QB GLU- 114 - HG12 ILE 19 3.333% * 0.0740% (0.99 1.0 1.00 0.02 0.02) = 0.074% HB3 GLU- 25 - HG12 ILE 19 3.333% * 0.0570% (0.76 1.0 1.00 0.02 0.02) = 0.057% QB GLU- 15 - HG12 ILE 19 3.333% * 0.0422% (0.57 1.0 1.00 0.02 0.02) = 0.042% HB2 GLN 17 - HG12 ILE 19 3.333% * 0.0422% (0.57 1.0 1.00 0.02 0.02) = 0.042% HB2 LYS+ 111 - HG12 ILE 19 3.333% * 0.0363% (0.49 1.0 1.00 0.02 0.02) = 0.036% HG3 PRO 58 - HG12 ILE 19 3.333% * 0.0307% (0.41 1.0 1.00 0.02 0.02) = 0.031% QB GLU- 114 - HG LEU 80 3.333% * 0.0303% (0.41 1.0 1.00 0.02 0.02) = 0.030% HG2 PRO 68 - HG LEU 80 3.333% * 0.0303% (0.41 1.0 1.00 0.02 0.02) = 0.030% HB2 LEU 115 - HG12 ILE 19 3.333% * 0.0280% (0.38 1.0 1.00 0.02 0.02) = 0.028% HG2 PRO 68 - HG LEU 73 3.333% * 0.0242% (0.32 1.0 1.00 0.02 0.02) = 0.024% QB GLU- 114 - HG LEU 73 3.333% * 0.0242% (0.32 1.0 1.00 0.02 0.02) = 0.024% HB3 GLU- 25 - HG LEU 80 3.333% * 0.0234% (0.31 1.0 1.00 0.02 0.02) = 0.023% HB3 GLU- 25 - HG LEU 73 3.333% * 0.0186% (0.25 1.0 1.00 0.02 0.02) = 0.019% QB GLU- 15 - HG LEU 80 3.333% * 0.0173% (0.23 1.0 1.00 0.02 0.02) = 0.017% HB2 GLN 17 - HG LEU 80 3.333% * 0.0173% (0.23 1.0 1.00 0.02 0.02) = 0.017% HB3 PRO 68 - HG12 ILE 19 3.333% * 0.0166% (0.22 1.0 1.00 0.02 0.02) = 0.017% HB2 LYS+ 111 - HG LEU 80 3.333% * 0.0149% (0.20 1.0 1.00 0.02 0.02) = 0.015% QB GLU- 15 - HG LEU 73 3.333% * 0.0138% (0.18 1.0 1.00 0.02 0.02) = 0.014% HB2 GLN 17 - HG LEU 73 3.333% * 0.0138% (0.18 1.0 1.00 0.02 0.02) = 0.014% HG3 PRO 58 - HG LEU 80 3.333% * 0.0126% (0.17 1.0 1.00 0.02 0.02) = 0.013% HB2 LYS+ 111 - HG LEU 73 3.333% * 0.0119% (0.16 1.0 1.00 0.02 0.15) = 0.012% HB2 LEU 115 - HG LEU 80 3.333% * 0.0115% (0.15 1.0 1.00 0.02 0.72) = 0.011% HG3 PRO 58 - HG LEU 73 3.333% * 0.0100% (0.13 1.0 1.00 0.02 0.02) = 0.010% HB2 LEU 115 - HG LEU 73 3.333% * 0.0091% (0.12 1.0 1.00 0.02 0.02) = 0.009% HB3 PRO 68 - HG LEU 80 3.333% * 0.0068% (0.09 1.0 1.00 0.02 0.02) = 0.007% HB3 PRO 68 - HG LEU 73 3.333% * 0.0054% (0.07 1.0 1.00 0.02 0.02) = 0.005% Peak 97 (1.42, 1.42, 27.25 ppm): 3 diagonal assignments: * HG12 ILE 19 - HG12 ILE 19 (1.00) kept HG LEU 80 - HG LEU 80 (0.40) kept HG LEU 73 - HG LEU 73 (0.11) kept Peak 98 (1.25, 1.42, 27.25 ppm): 33 chemical-shift based assignments, quality = 0.807, support = 3.22, residual support = 73.3: * O T HG13 ILE 19 - HG12 ILE 19 3.030% * 51.6274% (1.00 10.0 10.00 5.16 138.37) = 51.627% kept T HG LEU 71 - HG12 ILE 19 3.030% * 24.2069% (0.90 1.0 10.00 1.05 1.98) = 24.207% kept T HG LEU 71 - HG LEU 73 3.030% * 10.2478% (0.29 1.0 10.00 1.36 2.82) = 10.248% kept T HG13 ILE 19 - HG LEU 73 3.030% * 8.4611% (0.33 1.0 10.00 1.00 6.58) = 8.461% kept T HG LEU 71 - HG LEU 80 3.030% * 2.4580% (0.37 1.0 10.00 0.26 0.02) = 2.458% kept HG2 LYS+ 74 - HG LEU 73 3.030% * 2.3407% (0.30 1.0 1.00 3.01 24.09) = 2.341% kept T HG13 ILE 19 - HG LEU 80 3.030% * 0.2118% (0.41 1.0 10.00 0.02 0.02) = 0.212% HG3 LYS+ 99 - HG12 ILE 19 3.030% * 0.0488% (0.95 1.0 1.00 0.02 0.02) = 0.049% HG2 LYS+ 74 - HG12 ILE 19 3.030% * 0.0477% (0.92 1.0 1.00 0.02 5.61) = 0.048% QB ALA 91 - HG12 ILE 19 3.030% * 0.0431% (0.84 1.0 1.00 0.02 0.02) = 0.043% QG2 THR 39 - HG12 ILE 19 3.030% * 0.0431% (0.84 1.0 1.00 0.02 0.02) = 0.043% HG3 LYS+ 38 - HG12 ILE 19 3.030% * 0.0292% (0.57 1.0 1.00 0.02 0.02) = 0.029% HG3 LYS+ 99 - HG LEU 80 3.030% * 0.0200% (0.39 1.0 1.00 0.02 0.02) = 0.020% HG2 LYS+ 74 - HG LEU 80 3.030% * 0.0195% (0.38 1.0 1.00 0.02 0.02) = 0.020% QG2 ILE 56 - HG12 ILE 19 3.030% * 0.0194% (0.38 1.0 1.00 0.02 0.02) = 0.019% QB ALA 91 - HG LEU 80 3.030% * 0.0177% (0.34 1.0 1.00 0.02 0.02) = 0.018% QG2 THR 39 - HG LEU 80 3.030% * 0.0177% (0.34 1.0 1.00 0.02 0.02) = 0.018% HG3 LYS+ 99 - HG LEU 73 3.030% * 0.0159% (0.31 1.0 1.00 0.02 0.02) = 0.016% QB ALA 91 - HG LEU 73 3.030% * 0.0141% (0.27 1.0 1.00 0.02 0.02) = 0.014% QG2 THR 39 - HG LEU 73 3.030% * 0.0141% (0.27 1.0 1.00 0.02 0.02) = 0.014% HG12 ILE 89 - HG12 ILE 19 3.030% * 0.0129% (0.25 1.0 1.00 0.02 0.02) = 0.013% HG3 LYS+ 38 - HG LEU 80 3.030% * 0.0120% (0.23 1.0 1.00 0.02 0.02) = 0.012% QB ALA 34 - HG12 ILE 19 3.030% * 0.0115% (0.22 1.0 1.00 0.02 0.02) = 0.011% HG3 LYS+ 111 - HG12 ILE 19 3.030% * 0.0102% (0.20 1.0 1.00 0.02 0.02) = 0.010% HG3 LYS+ 38 - HG LEU 73 3.030% * 0.0095% (0.18 1.0 1.00 0.02 0.02) = 0.010% QG2 ILE 56 - HG LEU 80 3.030% * 0.0079% (0.15 1.0 1.00 0.02 0.02) = 0.008% QG2 ILE 56 - HG LEU 73 3.030% * 0.0063% (0.12 1.0 1.00 0.02 0.34) = 0.006% HG12 ILE 89 - HG LEU 80 3.030% * 0.0053% (0.10 1.0 1.00 0.02 0.02) = 0.005% QB ALA 34 - HG LEU 80 3.030% * 0.0047% (0.09 1.0 1.00 0.02 0.02) = 0.005% HG12 ILE 89 - HG LEU 73 3.030% * 0.0042% (0.08 1.0 1.00 0.02 0.02) = 0.004% HG3 LYS+ 111 - HG LEU 80 3.030% * 0.0042% (0.08 1.0 1.00 0.02 0.02) = 0.004% QB ALA 34 - HG LEU 73 3.030% * 0.0038% (0.07 1.0 1.00 0.02 0.02) = 0.004% HG3 LYS+ 111 - HG LEU 73 3.030% * 0.0033% (0.06 1.0 1.00 0.02 0.15) = 0.003% Peak 99 (0.74, 1.42, 27.25 ppm): 21 chemical-shift based assignments, quality = 0.922, support = 3.94, residual support = 115.9: * O T QD1 ILE 19 - HG12 ILE 19 4.762% * 81.8538% (1.00 10.0 10.00 4.19 138.37) = 81.854% kept QG2 VAL 18 - HG12 ILE 19 4.762% * 12.0101% (0.73 1.0 1.00 4.04 19.51) = 12.010% kept T QD1 ILE 19 - HG LEU 73 4.762% * 4.1715% (0.33 1.0 10.00 0.31 6.58) = 4.171% kept QG1 VAL 41 - HG12 ILE 19 4.762% * 1.0076% (0.31 1.0 1.00 0.80 0.02) = 1.008% kept T QD1 ILE 19 - HG LEU 80 4.762% * 0.3357% (0.41 1.0 10.00 0.02 0.02) = 0.336% T QD1 LEU 98 - HG12 ILE 19 4.762% * 0.1620% (0.20 1.0 10.00 0.02 0.02) = 0.162% QD2 LEU 104 - HG12 ILE 19 4.762% * 0.0790% (0.97 1.0 1.00 0.02 0.02) = 0.079% QG2 THR 46 - HG12 ILE 19 4.762% * 0.0684% (0.84 1.0 1.00 0.02 1.10) = 0.068% T QD1 LEU 98 - HG LEU 80 4.762% * 0.0664% (0.08 1.0 10.00 0.02 0.02) = 0.066% QG1 VAL 43 - HG12 ILE 19 4.762% * 0.0398% (0.49 1.0 1.00 0.02 0.02) = 0.040% QD2 LEU 104 - HG LEU 80 4.762% * 0.0324% (0.40 1.0 1.00 0.02 0.02) = 0.032% QG2 THR 46 - HG LEU 80 4.762% * 0.0280% (0.34 1.0 1.00 0.02 0.02) = 0.028% QD2 LEU 104 - HG LEU 73 4.762% * 0.0258% (0.32 1.0 1.00 0.02 0.20) = 0.026% QG2 VAL 18 - HG LEU 80 4.762% * 0.0244% (0.30 1.0 1.00 0.02 0.02) = 0.024% QG2 THR 46 - HG LEU 73 4.762% * 0.0223% (0.27 1.0 1.00 0.02 0.02) = 0.022% QG2 VAL 18 - HG LEU 73 4.762% * 0.0194% (0.24 1.0 1.00 0.02 0.20) = 0.019% QG1 VAL 43 - HG LEU 80 4.762% * 0.0163% (0.20 1.0 1.00 0.02 0.02) = 0.016% QG1 VAL 43 - HG LEU 73 4.762% * 0.0130% (0.16 1.0 1.00 0.02 3.03) = 0.013% QG1 VAL 41 - HG LEU 80 4.762% * 0.0104% (0.13 1.0 1.00 0.02 0.02) = 0.010% QG1 VAL 41 - HG LEU 73 4.762% * 0.0083% (0.10 1.0 1.00 0.02 0.02) = 0.008% QD1 LEU 98 - HG LEU 73 4.762% * 0.0053% (0.06 1.0 1.00 0.02 0.02) = 0.005% Peak 100 (4.18, 1.25, 27.25 ppm): 10 chemical-shift based assignments, quality = 0.987, support = 5.75, residual support = 136.5: * O T HA ILE 19 - HG13 ILE 19 10.000% * 98.6722% (1.00 10.0 10.00 5.83 138.37) = 98.672% kept T HA CYS 53 - HG13 ILE 19 10.000% * 0.8849% (0.90 1.0 10.00 0.02 0.02) = 0.885% T HA ILE 19 - HG LEU 71 10.000% * 0.1414% (0.14 1.0 10.00 0.02 1.98) = 0.141% T HA CYS 53 - HG LEU 71 10.000% * 0.1268% (0.13 1.0 10.00 0.02 0.02) = 0.127% HA GLU- 25 - HG13 ILE 19 10.000% * 0.0911% (0.92 1.0 1.00 0.02 0.02) = 0.091% HA SER 82 - HG13 ILE 19 10.000% * 0.0370% (0.38 1.0 1.00 0.02 0.02) = 0.037% HA THR 26 - HG13 ILE 19 10.000% * 0.0246% (0.25 1.0 1.00 0.02 0.02) = 0.025% HA GLU- 25 - HG LEU 71 10.000% * 0.0131% (0.13 1.0 1.00 0.02 0.12) = 0.013% HA SER 82 - HG LEU 71 10.000% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.005% HA THR 26 - HG LEU 71 10.000% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.004% Peak 101 (2.00, 1.25, 27.25 ppm): 20 chemical-shift based assignments, quality = 0.988, support = 4.94, residual support = 136.6: * O T HB ILE 19 - HG13 ILE 19 5.000% * 98.7569% (1.00 10.0 10.00 5.00 138.37) = 98.757% kept T HB2 LYS+ 111 - HG13 ILE 19 5.000% * 0.4807% (0.49 1.0 10.00 0.02 0.02) = 0.481% T HB ILE 19 - HG LEU 71 5.000% * 0.1416% (0.14 1.0 10.00 0.02 1.98) = 0.142% QB GLU- 114 - HG13 ILE 19 5.000% * 0.0979% (0.99 1.0 1.00 0.02 0.02) = 0.098% HG2 PRO 68 - HG13 ILE 19 5.000% * 0.0979% (0.99 1.0 1.00 0.02 0.02) = 0.098% HB3 GLU- 25 - HG13 ILE 19 5.000% * 0.0755% (0.76 1.0 1.00 0.02 0.02) = 0.075% T HB2 LYS+ 111 - HG LEU 71 5.000% * 0.0689% (0.07 1.0 10.00 0.02 0.02) = 0.069% HB2 GLN 17 - HG13 ILE 19 5.000% * 0.0559% (0.57 1.0 1.00 0.02 0.02) = 0.056% QB GLU- 15 - HG13 ILE 19 5.000% * 0.0559% (0.57 1.0 1.00 0.02 0.02) = 0.056% HG3 PRO 58 - HG13 ILE 19 5.000% * 0.0406% (0.41 1.0 1.00 0.02 0.02) = 0.041% HB2 LEU 115 - HG13 ILE 19 5.000% * 0.0371% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB3 PRO 68 - HG13 ILE 19 5.000% * 0.0220% (0.22 1.0 1.00 0.02 0.02) = 0.022% HG2 PRO 68 - HG LEU 71 5.000% * 0.0140% (0.14 1.0 1.00 0.02 0.02) = 0.014% QB GLU- 114 - HG LEU 71 5.000% * 0.0140% (0.14 1.0 1.00 0.02 0.02) = 0.014% HB3 GLU- 25 - HG LEU 71 5.000% * 0.0108% (0.11 1.0 1.00 0.02 0.12) = 0.011% QB GLU- 15 - HG LEU 71 5.000% * 0.0080% (0.08 1.0 1.00 0.02 0.02) = 0.008% HB2 GLN 17 - HG LEU 71 5.000% * 0.0080% (0.08 1.0 1.00 0.02 0.02) = 0.008% HG3 PRO 58 - HG LEU 71 5.000% * 0.0058% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB2 LEU 115 - HG LEU 71 5.000% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB3 PRO 68 - HG LEU 71 5.000% * 0.0032% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 102 (1.42, 1.25, 27.25 ppm): 24 chemical-shift based assignments, quality = 0.959, support = 4.89, residual support = 130.9: * O T HG12 ILE 19 - HG13 ILE 19 4.167% * 94.5705% (1.00 10.0 10.00 5.16 138.37) = 94.571% kept HB3 LEU 67 - HG13 ILE 19 4.167% * 1.8710% (0.73 1.0 1.00 0.54 0.02) = 1.871% kept T HG LEU 80 - HG13 ILE 19 4.167% * 0.9270% (0.98 1.0 10.00 0.02 0.02) = 0.927% HB3 LYS+ 74 - HG13 ILE 19 4.167% * 0.9003% (0.57 1.0 1.00 0.34 5.61) = 0.900% QG LYS+ 66 - HG13 ILE 19 4.167% * 0.6599% (0.53 1.0 1.00 0.27 0.02) = 0.660% T HG LEU 73 - HG13 ILE 19 4.167% * 0.3226% (0.34 1.0 10.00 0.02 6.58) = 0.323% T HG12 ILE 19 - HG LEU 71 4.167% * 0.1356% (0.14 1.0 10.00 0.02 1.98) = 0.136% T HG LEU 80 - HG LEU 71 4.167% * 0.1329% (0.14 1.0 10.00 0.02 0.02) = 0.133% QB ALA 110 - HG13 ILE 19 4.167% * 0.0937% (0.99 1.0 1.00 0.02 0.02) = 0.094% QB ALA 61 - HG13 ILE 19 4.167% * 0.0820% (0.87 1.0 1.00 0.02 0.02) = 0.082% HB2 LEU 80 - HG13 ILE 19 4.167% * 0.0723% (0.76 1.0 1.00 0.02 0.02) = 0.072% HD3 LYS+ 121 - HG13 ILE 19 4.167% * 0.0574% (0.61 1.0 1.00 0.02 0.02) = 0.057% T HG LEU 73 - HG LEU 71 4.167% * 0.0462% (0.05 1.0 10.00 0.02 2.82) = 0.046% QB LEU 98 - HG13 ILE 19 4.167% * 0.0292% (0.31 1.0 1.00 0.02 0.02) = 0.029% HG2 LYS+ 102 - HG13 ILE 19 4.167% * 0.0236% (0.25 1.0 1.00 0.02 2.06) = 0.024% QB ALA 110 - HG LEU 71 4.167% * 0.0134% (0.14 1.0 1.00 0.02 0.02) = 0.013% QB ALA 61 - HG LEU 71 4.167% * 0.0118% (0.12 1.0 1.00 0.02 0.02) = 0.012% HB2 LEU 80 - HG LEU 71 4.167% * 0.0104% (0.11 1.0 1.00 0.02 0.02) = 0.010% HB3 LEU 67 - HG LEU 71 4.167% * 0.0098% (0.10 1.0 1.00 0.02 0.02) = 0.010% HD3 LYS+ 121 - HG LEU 71 4.167% * 0.0082% (0.09 1.0 1.00 0.02 0.02) = 0.008% HB3 LYS+ 74 - HG LEU 71 4.167% * 0.0077% (0.08 1.0 1.00 0.02 2.12) = 0.008% QG LYS+ 66 - HG LEU 71 4.167% * 0.0071% (0.08 1.0 1.00 0.02 0.02) = 0.007% QB LEU 98 - HG LEU 71 4.167% * 0.0042% (0.04 1.0 1.00 0.02 0.02) = 0.004% HG2 LYS+ 102 - HG LEU 71 4.167% * 0.0034% (0.04 1.0 1.00 0.02 0.02) = 0.003% Peak 103 (1.25, 1.25, 27.25 ppm): 2 diagonal assignments: * HG13 ILE 19 - HG13 ILE 19 (1.00) kept HG LEU 71 - HG LEU 71 (0.13) kept Peak 104 (0.74, 1.25, 27.25 ppm): 14 chemical-shift based assignments, quality = 0.952, support = 4.05, residual support = 121.1: * O T QD1 ILE 19 - HG13 ILE 19 7.143% * 85.6335% (1.00 10.0 10.00 4.08 138.37) = 85.633% kept QG2 VAL 18 - HG13 ILE 19 7.143% * 13.2331% (0.73 1.0 1.00 4.26 19.51) = 13.233% kept QG1 VAL 43 - HG13 ILE 19 7.143% * 0.4213% (0.49 1.0 1.00 0.20 0.02) = 0.421% QG1 VAL 41 - HG13 ILE 19 7.143% * 0.3751% (0.31 1.0 1.00 0.28 0.02) = 0.375% T QD1 ILE 19 - HG LEU 71 7.143% * 0.1228% (0.14 1.0 10.00 0.02 1.98) = 0.123% QD2 LEU 104 - HG13 ILE 19 7.143% * 0.0826% (0.97 1.0 1.00 0.02 0.02) = 0.083% QG2 THR 46 - HG13 ILE 19 7.143% * 0.0715% (0.84 1.0 1.00 0.02 1.10) = 0.072% QD1 LEU 98 - HG13 ILE 19 7.143% * 0.0169% (0.20 1.0 1.00 0.02 0.02) = 0.017% QD2 LEU 104 - HG LEU 71 7.143% * 0.0118% (0.14 1.0 1.00 0.02 0.02) = 0.012% QG2 THR 46 - HG LEU 71 7.143% * 0.0103% (0.12 1.0 1.00 0.02 0.02) = 0.010% QG2 VAL 18 - HG LEU 71 7.143% * 0.0089% (0.10 1.0 1.00 0.02 0.10) = 0.009% QG1 VAL 43 - HG LEU 71 7.143% * 0.0060% (0.07 1.0 1.00 0.02 0.02) = 0.006% QG1 VAL 41 - HG LEU 71 7.143% * 0.0038% (0.04 1.0 1.00 0.02 1.35) = 0.004% QD1 LEU 98 - HG LEU 71 7.143% * 0.0024% (0.03 1.0 1.00 0.02 0.02) = 0.002% Peak 105 (4.18, 0.74, 12.33 ppm): 5 chemical-shift based assignments, quality = 0.987, support = 4.79, residual support = 133.1: * T HA ILE 19 - QD1 ILE 19 20.000% * 96.2275% (1.00 10.00 4.96 138.37) = 96.228% kept HA CYS 53 - QD1 ILE 19 20.000% * 2.7604% (0.90 1.00 0.64 0.02) = 2.760% kept HA SER 82 - QD1 ILE 19 20.000% * 0.8992% (0.38 1.00 0.50 0.02) = 0.899% HA GLU- 25 - QD1 ILE 19 20.000% * 0.0888% (0.92 1.00 0.02 0.02) = 0.089% HA THR 26 - QD1 ILE 19 20.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.024% Peak 106 (2.00, 0.74, 12.33 ppm): 10 chemical-shift based assignments, quality = 0.995, support = 4.17, residual support = 137.6: * O T HB ILE 19 - QD1 ILE 19 10.000% * 99.4654% (1.00 10.0 10.00 4.20 138.37) = 99.465% kept QB GLU- 114 - QD1 ILE 19 10.000% * 0.0986% (0.99 1.0 1.00 0.02 0.02) = 0.099% HG2 PRO 68 - QD1 ILE 19 10.000% * 0.0986% (0.99 1.0 1.00 0.02 0.02) = 0.099% HB3 GLU- 25 - QD1 ILE 19 10.000% * 0.0760% (0.76 1.0 1.00 0.02 0.02) = 0.076% QB GLU- 15 - QD1 ILE 19 10.000% * 0.0563% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB2 GLN 17 - QD1 ILE 19 10.000% * 0.0563% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB2 LYS+ 111 - QD1 ILE 19 10.000% * 0.0484% (0.49 1.0 1.00 0.02 0.02) = 0.048% HG3 PRO 58 - QD1 ILE 19 10.000% * 0.0409% (0.41 1.0 1.00 0.02 0.02) = 0.041% HB2 LEU 115 - QD1 ILE 19 10.000% * 0.0373% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB3 PRO 68 - QD1 ILE 19 10.000% * 0.0221% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 107 (1.42, 0.74, 12.33 ppm): 12 chemical-shift based assignments, quality = 0.947, support = 3.93, residual support = 128.9: * O T HG12 ILE 19 - QD1 ILE 19 8.333% * 93.1667% (1.00 10.0 10.00 4.19 138.37) = 93.167% kept T QB LEU 98 - QD1 ILE 19 8.333% * 5.1088% (0.31 1.0 10.00 0.36 0.02) = 5.109% kept T HG LEU 80 - QD1 ILE 19 8.333% * 0.9132% (0.98 1.0 10.00 0.02 0.02) = 0.913% T HG LEU 73 - QD1 ILE 19 8.333% * 0.3178% (0.34 1.0 10.00 0.02 6.58) = 0.318% QB ALA 110 - QD1 ILE 19 8.333% * 0.0923% (0.99 1.0 1.00 0.02 0.02) = 0.092% QB ALA 61 - QD1 ILE 19 8.333% * 0.0808% (0.87 1.0 1.00 0.02 0.02) = 0.081% HB2 LEU 80 - QD1 ILE 19 8.333% * 0.0712% (0.76 1.0 1.00 0.02 0.02) = 0.071% HB3 LEU 67 - QD1 ILE 19 8.333% * 0.0677% (0.73 1.0 1.00 0.02 0.02) = 0.068% HD3 LYS+ 121 - QD1 ILE 19 8.333% * 0.0565% (0.61 1.0 1.00 0.02 0.02) = 0.057% HB3 LYS+ 74 - QD1 ILE 19 8.333% * 0.0527% (0.57 1.0 1.00 0.02 5.61) = 0.053% QG LYS+ 66 - QD1 ILE 19 8.333% * 0.0490% (0.53 1.0 1.00 0.02 0.02) = 0.049% HG2 LYS+ 102 - QD1 ILE 19 8.333% * 0.0232% (0.25 1.0 1.00 0.02 2.06) = 0.023% Peak 108 (1.25, 0.74, 12.33 ppm): 11 chemical-shift based assignments, quality = 0.983, support = 4.01, residual support = 136.0: * O T HG13 ILE 19 - QD1 ILE 19 9.091% * 98.3235% (1.00 10.0 10.00 4.08 138.37) = 98.324% kept T HG LEU 71 - QD1 ILE 19 9.091% * 0.8818% (0.90 1.0 10.00 0.02 1.98) = 0.882% HG3 LYS+ 99 - QD1 ILE 19 9.091% * 0.3812% (0.95 1.0 1.00 0.08 0.02) = 0.381% HG2 LYS+ 74 - QD1 ILE 19 9.091% * 0.0908% (0.92 1.0 1.00 0.02 5.61) = 0.091% QG2 THR 39 - QD1 ILE 19 9.091% * 0.0821% (0.84 1.0 1.00 0.02 0.02) = 0.082% QB ALA 91 - QD1 ILE 19 9.091% * 0.0821% (0.84 1.0 1.00 0.02 0.02) = 0.082% HG3 LYS+ 38 - QD1 ILE 19 9.091% * 0.0557% (0.57 1.0 1.00 0.02 0.02) = 0.056% QG2 ILE 56 - QD1 ILE 19 9.091% * 0.0369% (0.38 1.0 1.00 0.02 0.02) = 0.037% HG12 ILE 89 - QD1 ILE 19 9.091% * 0.0245% (0.25 1.0 1.00 0.02 0.02) = 0.025% QB ALA 34 - QD1 ILE 19 9.091% * 0.0219% (0.22 1.0 1.00 0.02 0.02) = 0.022% HG3 LYS+ 111 - QD1 ILE 19 9.091% * 0.0195% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 109 (0.74, 0.74, 12.33 ppm): 1 diagonal assignment: * QD1 ILE 19 - QD1 ILE 19 (1.00) kept Peak 110 (4.63, 4.63, 51.23 ppm): 1 diagonal assignment: * HA ALA 20 - HA ALA 20 (1.00) kept Peak 111 (1.14, 4.63, 51.23 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 2.26, residual support = 14.3: * O T QB ALA 20 - HA ALA 20 14.286% * 97.7429% (1.00 10.0 10.00 2.30 14.65) = 97.743% kept HG13 ILE 119 - HA ALA 20 14.286% * 2.0299% (0.69 1.0 1.00 0.60 0.02) = 2.030% kept HG2 LYS+ 121 - HA ALA 20 14.286% * 0.0783% (0.80 1.0 1.00 0.02 0.02) = 0.078% HB3 LEU 31 - HA ALA 20 14.286% * 0.0632% (0.65 1.0 1.00 0.02 0.02) = 0.063% QG2 VAL 107 - HA ALA 20 14.286% * 0.0553% (0.57 1.0 1.00 0.02 0.02) = 0.055% HG13 ILE 103 - HA ALA 20 14.286% * 0.0171% (0.18 1.0 1.00 0.02 0.02) = 0.017% HD3 LYS+ 112 - HA ALA 20 14.286% * 0.0132% (0.14 1.0 1.00 0.02 0.02) = 0.013% Peak 112 (4.63, 1.14, 19.25 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 2.3, residual support = 14.6: * O T HA ALA 20 - QB ALA 20 33.333% * 99.9427% (1.00 10.0 10.00 2.30 14.65) = 99.943% kept HA LEU 71 - QB ALA 20 33.333% * 0.0375% (0.38 1.0 1.00 0.02 0.02) = 0.038% HA LYS+ 102 - QB ALA 20 33.333% * 0.0198% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 113 (1.14, 1.14, 19.25 ppm): 1 diagonal assignment: * QB ALA 20 - QB ALA 20 (1.00) kept Peak 114 (4.59, 4.59, 57.78 ppm): 1 diagonal assignment: * HA CYS 21 - HA CYS 21 (1.00) kept Peak 115 (3.08, 4.59, 57.78 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 2.43, residual support = 27.6: * O T HB2 CYS 21 - HA CYS 21 33.333% * 99.9059% (1.00 10.0 10.00 2.43 27.61) = 99.906% kept QE LYS+ 111 - HA CYS 21 33.333% * 0.0566% (0.57 1.0 1.00 0.02 0.02) = 0.057% HB2 PHE 45 - HA CYS 21 33.333% * 0.0375% (0.38 1.0 1.00 0.02 0.02) = 0.037% Peak 116 (2.60, 4.59, 57.78 ppm): 2 chemical-shift based assignments, quality = 0.686, support = 2.45, residual support = 27.6: * O T HB3 CYS 21 - HA CYS 21 50.000% * 99.9348% (0.69 10.0 10.00 2.46 27.61) = 99.935% kept HG2 MET 96 - HA CYS 21 50.000% * 0.0652% (0.45 1.0 1.00 0.02 0.02) = 0.065% Peak 118 (3.08, 3.08, 28.30 ppm): 1 diagonal assignment: * HB2 CYS 21 - HB2 CYS 21 (1.00) kept Peak 119 (2.60, 3.08, 28.30 ppm): 2 chemical-shift based assignments, quality = 0.686, support = 2.46, residual support = 27.6: * O T HB3 CYS 21 - HB2 CYS 21 50.000% * 99.9348% (0.69 10.0 10.00 2.46 27.61) = 99.935% kept HG2 MET 96 - HB2 CYS 21 50.000% * 0.0652% (0.45 1.0 1.00 0.02 0.02) = 0.065% Peak 121 (3.08, 2.60, 28.30 ppm): 3 chemical-shift based assignments, quality = 0.686, support = 2.46, residual support = 27.6: * O T HB2 CYS 21 - HB3 CYS 21 33.333% * 99.9059% (0.69 10.0 10.00 2.46 27.61) = 99.906% kept QE LYS+ 111 - HB3 CYS 21 33.333% * 0.0566% (0.39 1.0 1.00 0.02 0.02) = 0.057% HB2 PHE 45 - HB3 CYS 21 33.333% * 0.0375% (0.26 1.0 1.00 0.02 0.02) = 0.037% Peak 122 (2.60, 2.60, 28.30 ppm): 1 diagonal assignment: * HB3 CYS 21 - HB3 CYS 21 (0.47) kept Peak 123 (4.68, 4.68, 56.96 ppm): 1 diagonal assignment: * HA HIS 22 - HA HIS 22 (0.89) kept Peak 124 (3.50, 4.68, 56.96 ppm): 3 chemical-shift based assignments, quality = 0.76, support = 2.21, residual support = 32.3: * O T HB2 HIS 22 - HA HIS 22 33.333% * 98.2370% (0.76 10.0 10.00 2.25 32.84) = 98.237% kept HA LEU 63 - HA HIS 22 33.333% * 1.7211% (0.94 1.0 1.00 0.28 0.52) = 1.721% kept HA2 GLY 101 - HA HIS 22 33.333% * 0.0418% (0.32 1.0 1.00 0.02 0.02) = 0.042% Peak 125 (3.24, 4.68, 56.96 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 3.34, residual support = 32.8: * O T HB3 HIS 22 - HA HIS 22 50.000% * 99.9165% (0.95 10.0 10.00 3.34 32.84) = 99.917% kept HD3 ARG+ 54 - HA HIS 22 50.000% * 0.0835% (0.79 1.0 1.00 0.02 0.02) = 0.083% Peak 126 (4.68, 3.50, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 2.24, residual support = 32.8: * O T HA HIS 22 - HB2 HIS 22 33.333% * 99.7956% (0.76 10.0 10.00 2.25 32.84) = 99.796% kept HA ASN 69 - HB2 HIS 22 33.333% * 0.1046% (0.79 1.0 1.00 0.02 0.02) = 0.105% HA VAL 43 - HB2 HIS 22 33.333% * 0.0998% (0.76 1.0 1.00 0.02 0.02) = 0.100% Peak 127 (3.50, 3.50, 29.58 ppm): 1 diagonal assignment: * HB2 HIS 22 - HB2 HIS 22 (0.64) kept Peak 128 (3.24, 3.50, 29.58 ppm): 2 chemical-shift based assignments, quality = 0.8, support = 4.07, residual support = 32.8: * O T HB3 HIS 22 - HB2 HIS 22 50.000% * 99.9165% (0.80 10.0 10.00 4.07 32.84) = 99.917% kept HD3 ARG+ 54 - HB2 HIS 22 50.000% * 0.0835% (0.67 1.0 1.00 0.02 0.02) = 0.083% Peak 129 (4.68, 3.24, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.944, support = 3.34, residual support = 32.8: * O T HA HIS 22 - HB3 HIS 22 33.333% * 99.7956% (0.95 10.0 10.00 3.34 32.84) = 99.796% kept HA ASN 69 - HB3 HIS 22 33.333% * 0.1046% (0.99 1.0 1.00 0.02 0.02) = 0.105% HA VAL 43 - HB3 HIS 22 33.333% * 0.0998% (0.95 1.0 1.00 0.02 0.02) = 0.100% Peak 130 (3.50, 3.24, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.804, support = 4.0, residual support = 32.3: * O T HB2 HIS 22 - HB3 HIS 22 33.333% * 98.2401% (0.80 10.0 10.00 4.07 32.84) = 98.240% kept HA LEU 63 - HB3 HIS 22 33.333% * 1.7181% (1.00 1.0 1.00 0.28 0.52) = 1.718% kept HA2 GLY 101 - HB3 HIS 22 33.333% * 0.0418% (0.34 1.0 1.00 0.02 0.02) = 0.042% Peak 131 (3.24, 3.24, 29.58 ppm): 1 diagonal assignment: * HB3 HIS 22 - HB3 HIS 22 (1.00) kept Peak 132 (4.83, 4.83, 58.62 ppm): 1 diagonal assignment: * HA THR 23 - HA THR 23 (0.64) kept Peak 133 (1.28, 4.83, 58.62 ppm): 7 chemical-shift based assignments, quality = 0.787, support = 3.18, residual support = 13.1: * O T QG2 THR 23 - HA THR 23 14.286% * 97.9046% (0.80 10.0 10.00 3.24 13.36) = 97.905% kept QG2 THR 77 - HA THR 23 14.286% * 1.4704% (0.22 1.0 1.00 1.08 0.45) = 1.470% kept T QB ALA 91 - HA THR 23 14.286% * 0.2180% (0.18 1.0 10.00 0.02 0.02) = 0.218% T QG2 THR 39 - HA THR 23 14.286% * 0.2180% (0.18 1.0 10.00 0.02 0.02) = 0.218% QB ALA 34 - HA THR 23 14.286% * 0.0818% (0.67 1.0 1.00 0.02 0.02) = 0.082% QG2 ILE 56 - HA THR 23 14.286% * 0.0633% (0.52 1.0 1.00 0.02 0.02) = 0.063% HG3 LYS+ 38 - HA THR 23 14.286% * 0.0439% (0.36 1.0 1.00 0.02 0.02) = 0.044% Peak 134 (4.83, 1.28, 21.81 ppm): 12 chemical-shift based assignments, quality = 0.663, support = 3.19, residual support = 13.3: * O T HA THR 23 - QG2 THR 23 8.333% * 73.9129% (0.80 10.0 10.00 3.24 13.36) = 73.913% kept O HB THR 23 - QG2 THR 23 8.333% * 25.6645% (0.28 10.0 1.00 3.11 13.36) = 25.665% kept T HA THR 23 - QG2 THR 39 8.333% * 0.1646% (0.18 1.0 10.00 0.02 0.02) = 0.165% HA ASP- 78 - QG2 THR 23 8.333% * 0.0915% (0.99 1.0 1.00 0.02 0.02) = 0.091% T HA THR 23 - QB ALA 91 8.333% * 0.0777% (0.08 1.0 10.00 0.02 0.02) = 0.078% HA LEU 80 - QG2 THR 23 8.333% * 0.0379% (0.41 1.0 1.00 0.02 2.42) = 0.038% HA ASP- 78 - QG2 THR 39 8.333% * 0.0204% (0.22 1.0 1.00 0.02 0.02) = 0.020% HA ASP- 78 - QB ALA 91 8.333% * 0.0096% (0.10 1.0 1.00 0.02 0.02) = 0.010% HA LEU 80 - QG2 THR 39 8.333% * 0.0084% (0.09 1.0 1.00 0.02 0.02) = 0.008% HB THR 23 - QG2 THR 39 8.333% * 0.0057% (0.06 1.0 1.00 0.02 0.02) = 0.006% HA LEU 80 - QB ALA 91 8.333% * 0.0040% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB THR 23 - QB ALA 91 8.333% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 135 (1.28, 1.28, 21.81 ppm): 3 diagonal assignments: * QG2 THR 23 - QG2 THR 23 (1.00) kept QG2 THR 39 - QG2 THR 39 (0.05) kept QB ALA 91 - QB ALA 91 (0.02) kept Peak 136 (3.77, 3.77, 66.14 ppm): 1 diagonal assignment: * HA VAL 24 - HA VAL 24 (1.00) kept Peak 137 (1.10, 3.77, 66.14 ppm): 5 chemical-shift based assignments, quality = 0.997, support = 3.42, residual support = 59.4: * O T QG1 VAL 24 - HA VAL 24 20.000% * 99.7332% (1.00 10.0 10.00 3.43 59.58) = 99.733% kept HD3 LYS+ 112 - HA VAL 24 20.000% * 0.0978% (0.98 1.0 1.00 0.02 0.02) = 0.098% QG1 VAL 107 - HA VAL 24 20.000% * 0.0833% (0.84 1.0 1.00 0.02 0.02) = 0.083% HB3 LEU 31 - HA VAL 24 20.000% * 0.0447% (0.45 1.0 1.00 0.02 0.02) = 0.045% HG13 ILE 119 - HA VAL 24 20.000% * 0.0410% (0.41 1.0 1.00 0.02 0.02) = 0.041% Peak 138 (3.77, 1.10, 23.10 ppm): 4 chemical-shift based assignments, quality = 0.999, support = 3.42, residual support = 59.5: * O T HA VAL 24 - QG1 VAL 24 25.000% * 99.8757% (1.00 10.0 10.00 3.43 59.58) = 99.876% kept HA LYS+ 38 - QG1 VAL 24 25.000% * 0.0646% (0.65 1.0 1.00 0.02 0.02) = 0.065% HD2 PRO 68 - QG1 VAL 24 25.000% * 0.0375% (0.38 1.0 1.00 0.02 0.02) = 0.037% HA ALA 61 - QG1 VAL 24 25.000% * 0.0222% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 139 (1.10, 1.10, 23.10 ppm): 1 diagonal assignment: * QG1 VAL 24 - QG1 VAL 24 (1.00) kept Peak 140 (4.18, 4.18, 61.45 ppm): 2 diagonal assignments: * HA GLU- 25 - HA GLU- 25 (1.00) kept HA SER 82 - HA SER 82 (0.20) kept Peak 141 (2.20, 4.18, 61.45 ppm): 12 chemical-shift based assignments, quality = 0.99, support = 5.12, residual support = 117.2: * O T HB2 GLU- 25 - HA GLU- 25 8.333% * 99.0152% (1.00 10.0 10.00 5.17 118.38) = 99.015% kept HB VAL 70 - HA GLU- 25 8.333% * 0.3633% (0.95 1.0 1.00 0.08 0.02) = 0.363% T HB2 GLU- 25 - HA SER 82 8.333% * 0.3207% (0.32 1.0 10.00 0.02 0.02) = 0.321% QG GLN 17 - HA GLU- 25 8.333% * 0.0971% (0.98 1.0 1.00 0.02 0.02) = 0.097% HB2 MET 96 - HA GLU- 25 8.333% * 0.0561% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB2 LYS+ 38 - HA GLU- 25 8.333% * 0.0338% (0.34 1.0 1.00 0.02 0.02) = 0.034% QG GLN 17 - HA SER 82 8.333% * 0.0314% (0.32 1.0 1.00 0.02 0.02) = 0.031% HB VAL 70 - HA SER 82 8.333% * 0.0303% (0.31 1.0 1.00 0.02 0.02) = 0.030% HB2 MET 96 - HA SER 82 8.333% * 0.0182% (0.18 1.0 1.00 0.02 0.02) = 0.018% HG2 GLU- 100 - HA GLU- 25 8.333% * 0.0173% (0.18 1.0 1.00 0.02 0.02) = 0.017% HB2 LYS+ 38 - HA SER 82 8.333% * 0.0109% (0.11 1.0 1.00 0.02 0.02) = 0.011% HG2 GLU- 100 - HA SER 82 8.333% * 0.0056% (0.06 1.0 1.00 0.02 0.02) = 0.006% Peak 142 (2.01, 4.18, 61.45 ppm): 18 chemical-shift based assignments, quality = 0.98, support = 4.86, residual support = 115.0: * O T HB3 GLU- 25 - HA GLU- 25 5.556% * 97.1033% (1.00 10.0 10.00 5.00 118.38) = 97.103% kept HB2 LYS+ 111 - HA GLU- 25 5.556% * 1.0225% (0.90 1.0 1.00 0.23 0.02) = 1.023% kept T HB ILE 19 - HA GLU- 25 5.556% * 0.7421% (0.76 1.0 10.00 0.02 0.02) = 0.742% T HB3 GLU- 25 - HA SER 82 5.556% * 0.3146% (0.32 1.0 10.00 0.02 0.02) = 0.315% T HB ILE 19 - HA SER 82 5.556% * 0.2404% (0.25 1.0 10.00 0.02 0.02) = 0.240% HB2 GLN 17 - HA GLU- 25 5.556% * 0.0919% (0.95 1.0 1.00 0.02 0.02) = 0.092% QB GLU- 15 - HA GLU- 25 5.556% * 0.0919% (0.95 1.0 1.00 0.02 0.02) = 0.092% QB GLU- 114 - HA GLU- 25 5.556% * 0.0811% (0.84 1.0 1.00 0.02 0.86) = 0.081% HG2 PRO 68 - HA GLU- 25 5.556% * 0.0667% (0.69 1.0 1.00 0.02 0.02) = 0.067% HB3 PRO 68 - HA GLU- 25 5.556% * 0.0589% (0.61 1.0 1.00 0.02 0.02) = 0.059% HB2 GLN 17 - HA SER 82 5.556% * 0.0298% (0.31 1.0 1.00 0.02 0.02) = 0.030% QB GLU- 15 - HA SER 82 5.556% * 0.0298% (0.31 1.0 1.00 0.02 0.02) = 0.030% HB2 LYS+ 111 - HA SER 82 5.556% * 0.0282% (0.29 1.0 1.00 0.02 0.02) = 0.028% QB GLU- 114 - HA SER 82 5.556% * 0.0263% (0.27 1.0 1.00 0.02 0.02) = 0.026% HG3 GLN 30 - HA GLU- 25 5.556% * 0.0242% (0.25 1.0 1.00 0.02 0.02) = 0.024% HG2 PRO 68 - HA SER 82 5.556% * 0.0216% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB3 PRO 68 - HA SER 82 5.556% * 0.0191% (0.20 1.0 1.00 0.02 0.02) = 0.019% HG3 GLN 30 - HA SER 82 5.556% * 0.0078% (0.08 1.0 1.00 0.02 0.02) = 0.008% Peak 143 (2.52, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.995, support = 4.29, residual support = 117.8: * O T HG2 GLU- 25 - HA GLU- 25 10.000% * 99.4877% (1.00 10.0 10.00 4.31 118.38) = 99.488% kept T HG2 GLU- 25 - HA SER 82 10.000% * 0.3223% (0.32 1.0 10.00 0.02 0.02) = 0.322% HB3 TRP 87 - HA GLU- 25 10.000% * 0.0446% (0.45 1.0 1.00 0.02 0.02) = 0.045% HG3 GLN 116 - HA GLU- 25 10.000% * 0.0373% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB3 PHE 95 - HA GLU- 25 10.000% * 0.0339% (0.34 1.0 1.00 0.02 0.02) = 0.034% HG2 GLN 116 - HA GLU- 25 10.000% * 0.0277% (0.28 1.0 1.00 0.02 0.02) = 0.028% HB3 TRP 87 - HA SER 82 10.000% * 0.0144% (0.15 1.0 1.00 0.02 0.02) = 0.014% HG3 GLN 116 - HA SER 82 10.000% * 0.0121% (0.12 1.0 1.00 0.02 0.02) = 0.012% HB3 PHE 95 - HA SER 82 10.000% * 0.0110% (0.11 1.0 1.00 0.02 0.02) = 0.011% HG2 GLN 116 - HA SER 82 10.000% * 0.0090% (0.09 1.0 1.00 0.02 0.02) = 0.009% Peak 144 (2.33, 4.18, 61.45 ppm): 14 chemical-shift based assignments, quality = 0.993, support = 3.69, residual support = 117.5: * O T HG3 GLU- 25 - HA GLU- 25 7.143% * 99.2510% (1.00 10.0 10.00 3.72 118.38) = 99.251% kept T HG3 GLU- 25 - HA SER 82 7.143% * 0.3215% (0.32 1.0 10.00 0.02 0.02) = 0.322% HG2 PRO 52 - HA GLU- 25 7.143% * 0.0939% (0.95 1.0 1.00 0.02 0.02) = 0.094% HB2 GLU- 79 - HA GLU- 25 7.143% * 0.0602% (0.61 1.0 1.00 0.02 0.02) = 0.060% QG GLU- 114 - HA GLU- 25 7.143% * 0.0522% (0.53 1.0 1.00 0.02 0.86) = 0.052% HG2 MET 92 - HA GLU- 25 7.143% * 0.0445% (0.45 1.0 1.00 0.02 0.02) = 0.044% HG3 GLU- 36 - HA GLU- 25 7.143% * 0.0445% (0.45 1.0 1.00 0.02 0.02) = 0.044% HG2 PRO 52 - HA SER 82 7.143% * 0.0304% (0.31 1.0 1.00 0.02 0.02) = 0.030% HB2 PRO 58 - HA GLU- 25 7.143% * 0.0276% (0.28 1.0 1.00 0.02 0.02) = 0.028% HB2 GLU- 79 - HA SER 82 7.143% * 0.0195% (0.20 1.0 1.00 0.02 0.02) = 0.020% QG GLU- 114 - HA SER 82 7.143% * 0.0169% (0.17 1.0 1.00 0.02 0.02) = 0.017% HG3 GLU- 36 - HA SER 82 7.143% * 0.0144% (0.15 1.0 1.00 0.02 0.02) = 0.014% HG2 MET 92 - HA SER 82 7.143% * 0.0144% (0.15 1.0 1.00 0.02 0.02) = 0.014% HB2 PRO 58 - HA SER 82 7.143% * 0.0089% (0.09 1.0 1.00 0.02 0.02) = 0.009% Peak 145 (4.18, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.992, support = 5.13, residual support = 117.5: * O T HA GLU- 25 - HB2 GLU- 25 25.000% * 99.2383% (1.00 10.0 10.00 5.17 118.38) = 99.238% kept T HA SER 82 - HB2 GLU- 25 25.000% * 0.6019% (0.61 1.0 10.00 0.02 0.02) = 0.602% HA ILE 19 - HB2 GLU- 25 25.000% * 0.0916% (0.92 1.0 1.00 0.02 0.02) = 0.092% HA CYS 53 - HB2 GLU- 25 25.000% * 0.0682% (0.69 1.0 1.00 0.02 0.02) = 0.068% Peak 146 (2.20, 2.20, 28.95 ppm): 1 diagonal assignment: * HB2 GLU- 25 - HB2 GLU- 25 (1.00) kept Peak 147 (2.01, 2.20, 28.95 ppm): 9 chemical-shift based assignments, quality = 0.972, support = 5.1, residual support = 115.1: * O T HB3 GLU- 25 - HB2 GLU- 25 11.111% * 97.2368% (1.00 10.0 10.00 5.25 118.38) = 97.237% kept T QB GLU- 15 - HB2 GLU- 25 11.111% * 0.9198% (0.95 1.0 10.00 0.02 0.02) = 0.920% T HB2 GLN 17 - HB2 GLU- 25 11.111% * 0.9198% (0.95 1.0 10.00 0.02 0.02) = 0.920% T HB3 PRO 68 - HB2 GLU- 25 11.111% * 0.5898% (0.61 1.0 10.00 0.02 0.02) = 0.590% HB2 LYS+ 111 - HB2 GLU- 25 11.111% * 0.0872% (0.90 1.0 1.00 0.02 0.02) = 0.087% QB GLU- 114 - HB2 GLU- 25 11.111% * 0.0812% (0.84 1.0 1.00 0.02 0.86) = 0.081% HB ILE 19 - HB2 GLU- 25 11.111% * 0.0743% (0.76 1.0 1.00 0.02 0.02) = 0.074% HG2 PRO 68 - HB2 GLU- 25 11.111% * 0.0668% (0.69 1.0 1.00 0.02 0.02) = 0.067% HG3 GLN 30 - HB2 GLU- 25 11.111% * 0.0242% (0.25 1.0 1.00 0.02 0.02) = 0.024% Peak 148 (2.52, 2.20, 28.95 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 4.53, residual support = 118.2: * O T HG2 GLU- 25 - HB2 GLU- 25 20.000% * 99.8559% (1.00 10.0 10.00 4.53 118.38) = 99.856% kept HB3 TRP 87 - HB2 GLU- 25 20.000% * 0.0448% (0.45 1.0 1.00 0.02 0.02) = 0.045% HG3 GLN 116 - HB2 GLU- 25 20.000% * 0.0375% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB3 PHE 95 - HB2 GLU- 25 20.000% * 0.0341% (0.34 1.0 1.00 0.02 0.02) = 0.034% HG2 GLN 116 - HB2 GLU- 25 20.000% * 0.0278% (0.28 1.0 1.00 0.02 0.02) = 0.028% Peak 149 (2.33, 2.20, 28.95 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 3.93, residual support = 118.0: * O T HG3 GLU- 25 - HB2 GLU- 25 14.286% * 99.6757% (1.00 10.0 10.00 3.94 118.38) = 99.676% kept HG2 PRO 52 - HB2 GLU- 25 14.286% * 0.0943% (0.95 1.0 1.00 0.02 0.02) = 0.094% HB2 GLU- 79 - HB2 GLU- 25 14.286% * 0.0605% (0.61 1.0 1.00 0.02 0.02) = 0.060% QG GLU- 114 - HB2 GLU- 25 14.286% * 0.0524% (0.53 1.0 1.00 0.02 0.86) = 0.052% HG2 MET 92 - HB2 GLU- 25 14.286% * 0.0447% (0.45 1.0 1.00 0.02 0.02) = 0.045% HG3 GLU- 36 - HB2 GLU- 25 14.286% * 0.0447% (0.45 1.0 1.00 0.02 0.02) = 0.045% HB2 PRO 58 - HB2 GLU- 25 14.286% * 0.0277% (0.28 1.0 1.00 0.02 0.02) = 0.028% Peak 150 (4.18, 2.01, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.984, support = 4.92, residual support = 116.5: * O T HA GLU- 25 - HB3 GLU- 25 25.000% * 98.4268% (1.00 10.0 10.00 5.00 118.38) = 98.427% kept T HA ILE 19 - HB3 GLU- 25 25.000% * 0.9086% (0.92 1.0 10.00 0.02 0.02) = 0.909% T HA SER 82 - HB3 GLU- 25 25.000% * 0.5970% (0.61 1.0 10.00 0.02 0.02) = 0.597% HA CYS 53 - HB3 GLU- 25 25.000% * 0.0676% (0.69 1.0 1.00 0.02 0.02) = 0.068% Peak 151 (2.20, 2.01, 28.95 ppm): 6 chemical-shift based assignments, quality = 0.982, support = 4.41, residual support = 97.9: * O T HB2 GLU- 25 - HB3 GLU- 25 16.667% * 82.6851% (1.00 10.0 10.00 5.25 118.38) = 82.685% kept T HB VAL 70 - HB3 GLU- 25 16.667% * 16.4149% (0.95 1.0 10.00 0.42 0.02) = 16.415% kept T QG GLN 17 - HB3 GLU- 25 16.667% * 0.8105% (0.98 1.0 10.00 0.02 0.02) = 0.810% HB2 MET 96 - HB3 GLU- 25 16.667% * 0.0468% (0.57 1.0 1.00 0.02 0.02) = 0.047% HB2 LYS+ 38 - HB3 GLU- 25 16.667% * 0.0282% (0.34 1.0 1.00 0.02 0.02) = 0.028% HG2 GLU- 100 - HB3 GLU- 25 16.667% * 0.0145% (0.18 1.0 1.00 0.02 0.02) = 0.014% Peak 152 (2.01, 2.01, 28.95 ppm): 1 diagonal assignment: * HB3 GLU- 25 - HB3 GLU- 25 (1.00) kept Peak 153 (2.52, 2.01, 28.95 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 4.36, residual support = 118.2: * O T HG2 GLU- 25 - HB3 GLU- 25 20.000% * 99.8559% (1.00 10.0 10.00 4.36 118.38) = 99.856% kept HB3 TRP 87 - HB3 GLU- 25 20.000% * 0.0448% (0.45 1.0 1.00 0.02 0.02) = 0.045% HG3 GLN 116 - HB3 GLU- 25 20.000% * 0.0375% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB3 PHE 95 - HB3 GLU- 25 20.000% * 0.0341% (0.34 1.0 1.00 0.02 0.02) = 0.034% HG2 GLN 116 - HB3 GLU- 25 20.000% * 0.0278% (0.28 1.0 1.00 0.02 0.02) = 0.028% Peak 154 (2.33, 2.01, 28.95 ppm): 7 chemical-shift based assignments, quality = 0.92, support = 3.26, residual support = 98.7: * O T HG3 GLU- 25 - HB3 GLU- 25 14.286% * 83.2905% (1.00 10.0 10.00 3.76 118.38) = 83.290% kept T QG GLU- 114 - HB3 GLU- 25 14.286% * 16.4824% (0.53 1.0 10.00 0.75 0.86) = 16.482% kept HG2 PRO 52 - HB3 GLU- 25 14.286% * 0.0788% (0.95 1.0 1.00 0.02 0.02) = 0.079% HB2 GLU- 79 - HB3 GLU- 25 14.286% * 0.0505% (0.61 1.0 1.00 0.02 0.02) = 0.051% HG2 MET 92 - HB3 GLU- 25 14.286% * 0.0373% (0.45 1.0 1.00 0.02 0.02) = 0.037% HG3 GLU- 36 - HB3 GLU- 25 14.286% * 0.0373% (0.45 1.0 1.00 0.02 0.02) = 0.037% HB2 PRO 58 - HB3 GLU- 25 14.286% * 0.0232% (0.28 1.0 1.00 0.02 0.02) = 0.023% Peak 155 (4.18, 2.52, 37.82 ppm): 4 chemical-shift based assignments, quality = 0.992, support = 4.28, residual support = 117.5: * O T HA GLU- 25 - HG2 GLU- 25 25.000% * 99.2383% (1.00 10.0 10.00 4.31 118.38) = 99.238% kept T HA SER 82 - HG2 GLU- 25 25.000% * 0.6019% (0.61 1.0 10.00 0.02 0.02) = 0.602% HA ILE 19 - HG2 GLU- 25 25.000% * 0.0916% (0.92 1.0 1.00 0.02 0.02) = 0.092% HA CYS 53 - HG2 GLU- 25 25.000% * 0.0682% (0.69 1.0 1.00 0.02 0.02) = 0.068% Peak 156 (2.20, 2.52, 37.82 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 4.52, residual support = 118.0: * O T HB2 GLU- 25 - HG2 GLU- 25 16.667% * 99.7000% (1.00 10.0 10.00 4.53 118.38) = 99.700% kept QG GLN 17 - HG2 GLU- 25 16.667% * 0.0977% (0.98 1.0 1.00 0.02 0.02) = 0.098% HB VAL 70 - HG2 GLU- 25 16.667% * 0.0943% (0.95 1.0 1.00 0.02 0.02) = 0.094% HB2 MET 96 - HG2 GLU- 25 16.667% * 0.0564% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB2 LYS+ 38 - HG2 GLU- 25 16.667% * 0.0340% (0.34 1.0 1.00 0.02 0.02) = 0.034% HG2 GLU- 100 - HG2 GLU- 25 16.667% * 0.0175% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 157 (2.01, 2.52, 37.82 ppm): 9 chemical-shift based assignments, quality = 0.994, support = 4.34, residual support = 117.7: * O T HB3 GLU- 25 - HG2 GLU- 25 11.111% * 99.4104% (1.00 10.0 10.00 4.36 118.38) = 99.410% kept QB GLU- 15 - HG2 GLU- 25 11.111% * 0.0940% (0.95 1.0 1.00 0.02 0.02) = 0.094% HB2 GLN 17 - HG2 GLU- 25 11.111% * 0.0940% (0.95 1.0 1.00 0.02 0.02) = 0.094% HB2 LYS+ 111 - HG2 GLU- 25 11.111% * 0.0892% (0.90 1.0 1.00 0.02 0.02) = 0.089% QB GLU- 114 - HG2 GLU- 25 11.111% * 0.0830% (0.84 1.0 1.00 0.02 0.86) = 0.083% HB ILE 19 - HG2 GLU- 25 11.111% * 0.0760% (0.76 1.0 1.00 0.02 0.02) = 0.076% HG2 PRO 68 - HG2 GLU- 25 11.111% * 0.0683% (0.69 1.0 1.00 0.02 0.02) = 0.068% HB3 PRO 68 - HG2 GLU- 25 11.111% * 0.0603% (0.61 1.0 1.00 0.02 0.02) = 0.060% HG3 GLN 30 - HG2 GLU- 25 11.111% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 158 (2.52, 2.52, 37.82 ppm): 1 diagonal assignment: * HG2 GLU- 25 - HG2 GLU- 25 (1.00) kept Peak 159 (2.33, 2.52, 37.82 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 3.29, residual support = 118.0: * O T HG3 GLU- 25 - HG2 GLU- 25 14.286% * 99.6757% (1.00 10.0 10.00 3.31 118.38) = 99.676% kept HG2 PRO 52 - HG2 GLU- 25 14.286% * 0.0943% (0.95 1.0 1.00 0.02 0.02) = 0.094% HB2 GLU- 79 - HG2 GLU- 25 14.286% * 0.0605% (0.61 1.0 1.00 0.02 0.02) = 0.060% QG GLU- 114 - HG2 GLU- 25 14.286% * 0.0524% (0.53 1.0 1.00 0.02 0.86) = 0.052% HG2 MET 92 - HG2 GLU- 25 14.286% * 0.0447% (0.45 1.0 1.00 0.02 0.02) = 0.045% HG3 GLU- 36 - HG2 GLU- 25 14.286% * 0.0447% (0.45 1.0 1.00 0.02 0.02) = 0.045% HB2 PRO 58 - HG2 GLU- 25 14.286% * 0.0277% (0.28 1.0 1.00 0.02 0.02) = 0.028% Peak 160 (4.18, 2.33, 37.82 ppm): 4 chemical-shift based assignments, quality = 0.984, support = 3.66, residual support = 116.5: * O T HA GLU- 25 - HG3 GLU- 25 25.000% * 98.4268% (1.00 10.0 10.00 3.72 118.38) = 98.427% kept T HA ILE 19 - HG3 GLU- 25 25.000% * 0.9086% (0.92 1.0 10.00 0.02 0.02) = 0.909% T HA SER 82 - HG3 GLU- 25 25.000% * 0.5970% (0.61 1.0 10.00 0.02 0.02) = 0.597% HA CYS 53 - HG3 GLU- 25 25.000% * 0.0676% (0.69 1.0 1.00 0.02 0.02) = 0.068% Peak 161 (2.20, 2.33, 37.82 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 3.93, residual support = 118.0: * O T HB2 GLU- 25 - HG3 GLU- 25 16.667% * 99.7000% (1.00 10.0 10.00 3.94 118.38) = 99.700% kept QG GLN 17 - HG3 GLU- 25 16.667% * 0.0977% (0.98 1.0 1.00 0.02 0.02) = 0.098% HB VAL 70 - HG3 GLU- 25 16.667% * 0.0943% (0.95 1.0 1.00 0.02 0.02) = 0.094% HB2 MET 96 - HG3 GLU- 25 16.667% * 0.0564% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB2 LYS+ 38 - HG3 GLU- 25 16.667% * 0.0340% (0.34 1.0 1.00 0.02 0.02) = 0.034% HG2 GLU- 100 - HG3 GLU- 25 16.667% * 0.0175% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 162 (2.01, 2.33, 37.82 ppm): 9 chemical-shift based assignments, quality = 0.957, support = 3.03, residual support = 89.7: * O T HB3 GLU- 25 - HG3 GLU- 25 11.111% * 75.6158% (1.00 10.0 10.00 3.76 118.38) = 75.616% kept T QB GLU- 114 - HG3 GLU- 25 11.111% * 23.9989% (0.84 1.0 10.00 0.76 0.86) = 23.999% kept HB2 GLN 17 - HG3 GLU- 25 11.111% * 0.0715% (0.95 1.0 1.00 0.02 0.02) = 0.072% QB GLU- 15 - HG3 GLU- 25 11.111% * 0.0715% (0.95 1.0 1.00 0.02 0.02) = 0.072% HB2 LYS+ 111 - HG3 GLU- 25 11.111% * 0.0678% (0.90 1.0 1.00 0.02 0.02) = 0.068% HB ILE 19 - HG3 GLU- 25 11.111% * 0.0578% (0.76 1.0 1.00 0.02 0.02) = 0.058% HG2 PRO 68 - HG3 GLU- 25 11.111% * 0.0519% (0.69 1.0 1.00 0.02 0.02) = 0.052% HB3 PRO 68 - HG3 GLU- 25 11.111% * 0.0459% (0.61 1.0 1.00 0.02 0.02) = 0.046% HG3 GLN 30 - HG3 GLU- 25 11.111% * 0.0189% (0.25 1.0 1.00 0.02 0.02) = 0.019% Peak 163 (2.52, 2.33, 37.82 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 3.3, residual support = 118.2: * O T HG2 GLU- 25 - HG3 GLU- 25 20.000% * 99.8559% (1.00 10.0 10.00 3.31 118.38) = 99.856% kept HB3 TRP 87 - HG3 GLU- 25 20.000% * 0.0448% (0.45 1.0 1.00 0.02 0.02) = 0.045% HG3 GLN 116 - HG3 GLU- 25 20.000% * 0.0375% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB3 PHE 95 - HG3 GLU- 25 20.000% * 0.0341% (0.34 1.0 1.00 0.02 0.02) = 0.034% HG2 GLN 116 - HG3 GLU- 25 20.000% * 0.0278% (0.28 1.0 1.00 0.02 0.02) = 0.028% Peak 164 (2.33, 2.33, 37.82 ppm): 1 diagonal assignment: * HG3 GLU- 25 - HG3 GLU- 25 (1.00) kept Peak 165 (4.15, 4.15, 66.74 ppm): 1 diagonal assignment: * HA THR 26 - HA THR 26 (1.00) kept Peak 166 (4.23, 4.15, 66.74 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 3.36, residual support = 30.2: * O T HB THR 26 - HA THR 26 33.333% * 99.8279% (1.00 10.0 10.00 3.37 30.22) = 99.828% kept HA ASP- 62 - HA THR 26 33.333% * 0.0922% (0.92 1.0 1.00 0.02 0.02) = 0.092% HA SER 117 - HA THR 26 33.333% * 0.0799% (0.80 1.0 1.00 0.02 0.02) = 0.080% Peak 167 (1.50, 4.15, 66.74 ppm): 10 chemical-shift based assignments, quality = 0.992, support = 2.93, residual support = 29.4: * O T QG2 THR 26 - HA THR 26 10.000% * 97.1123% (1.00 10.0 10.00 3.01 30.22) = 97.112% kept HB2 LYS+ 74 - HA THR 26 10.000% * 2.3002% (0.90 1.0 1.00 0.53 0.02) = 2.300% kept T HB3 LEU 40 - HA THR 26 10.000% * 0.2700% (0.28 1.0 10.00 0.02 0.02) = 0.270% HG2 LYS+ 65 - HA THR 26 10.000% * 0.0963% (0.99 1.0 1.00 0.02 0.33) = 0.096% HD2 LYS+ 121 - HA THR 26 10.000% * 0.0937% (0.97 1.0 1.00 0.02 0.02) = 0.094% QD LYS+ 66 - HA THR 26 10.000% * 0.0628% (0.65 1.0 1.00 0.02 0.02) = 0.063% HB3 LYS+ 121 - HA THR 26 10.000% * 0.0192% (0.20 1.0 1.00 0.02 0.02) = 0.019% HG LEU 104 - HA THR 26 10.000% * 0.0192% (0.20 1.0 1.00 0.02 0.02) = 0.019% HG LEU 115 - HA THR 26 10.000% * 0.0131% (0.14 1.0 1.00 0.02 0.02) = 0.013% QB ALA 120 - HA THR 26 10.000% * 0.0131% (0.14 1.0 1.00 0.02 0.02) = 0.013% Peak 168 (4.15, 4.23, 69.37 ppm): 8 chemical-shift based assignments, quality = 0.997, support = 3.35, residual support = 30.1: * O T HA THR 26 - HB THR 26 12.500% * 99.6617% (1.00 10.0 10.00 3.37 30.22) = 99.662% kept HA GLU- 114 - HB THR 26 12.500% * 0.0832% (0.84 1.0 1.00 0.02 0.02) = 0.083% HA1 GLY 101 - HB THR 26 12.500% * 0.0685% (0.69 1.0 1.00 0.02 0.02) = 0.068% HA CYS 53 - HB THR 26 12.500% * 0.0485% (0.49 1.0 1.00 0.02 0.02) = 0.049% HA ALA 34 - HB THR 26 12.500% * 0.0485% (0.49 1.0 1.00 0.02 0.02) = 0.049% HA LEU 115 - HB THR 26 12.500% * 0.0340% (0.34 1.0 1.00 0.02 0.02) = 0.034% HA ASN 28 - HB THR 26 12.500% * 0.0308% (0.31 1.0 1.00 0.02 0.69) = 0.031% HA ILE 19 - HB THR 26 12.500% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 169 (4.23, 4.23, 69.37 ppm): 1 diagonal assignment: * HB THR 26 - HB THR 26 (1.00) kept Peak 170 (1.50, 4.23, 69.37 ppm): 10 chemical-shift based assignments, quality = 0.99, support = 2.73, residual support = 27.8: * O T QG2 THR 26 - HB THR 26 10.000% * 91.9231% (1.00 10.0 10.00 2.91 30.22) = 91.923% kept HG2 LYS+ 65 - HB THR 26 10.000% * 4.1112% (0.99 1.0 1.00 0.90 0.33) = 4.111% kept HB2 LYS+ 74 - HB THR 26 10.000% * 2.6014% (0.90 1.0 1.00 0.63 0.02) = 2.601% kept QD LYS+ 66 - HB THR 26 10.000% * 1.0767% (0.65 1.0 1.00 0.36 0.02) = 1.077% kept T QB ALA 120 - HB THR 26 10.000% * 0.1244% (0.14 1.0 10.00 0.02 0.02) = 0.124% HD2 LYS+ 121 - HB THR 26 10.000% * 0.0887% (0.97 1.0 1.00 0.02 0.02) = 0.089% HB3 LEU 40 - HB THR 26 10.000% * 0.0256% (0.28 1.0 1.00 0.02 0.02) = 0.026% HB3 LYS+ 121 - HB THR 26 10.000% * 0.0182% (0.20 1.0 1.00 0.02 0.02) = 0.018% HG LEU 104 - HB THR 26 10.000% * 0.0182% (0.20 1.0 1.00 0.02 0.02) = 0.018% HG LEU 115 - HB THR 26 10.000% * 0.0124% (0.14 1.0 1.00 0.02 0.02) = 0.012% Peak 171 (4.15, 1.50, 23.02 ppm): 8 chemical-shift based assignments, quality = 0.955, support = 2.84, residual support = 28.3: * O T HA THR 26 - QG2 THR 26 12.500% * 93.6916% (1.00 10.0 10.00 3.01 30.22) = 93.692% kept T HA LEU 115 - QG2 THR 26 12.500% * 3.7543% (0.34 1.0 10.00 0.23 0.02) = 3.754% kept HA ASN 28 - QG2 THR 26 12.500% * 1.5926% (0.31 1.0 1.00 1.10 0.69) = 1.593% kept T HA GLU- 114 - QG2 THR 26 12.500% * 0.7826% (0.84 1.0 10.00 0.02 0.02) = 0.783% HA1 GLY 101 - QG2 THR 26 12.500% * 0.0644% (0.69 1.0 1.00 0.02 0.02) = 0.064% HA ALA 34 - QG2 THR 26 12.500% * 0.0456% (0.49 1.0 1.00 0.02 0.02) = 0.046% HA CYS 53 - QG2 THR 26 12.500% * 0.0456% (0.49 1.0 1.00 0.02 0.02) = 0.046% HA ILE 19 - QG2 THR 26 12.500% * 0.0234% (0.25 1.0 1.00 0.02 0.02) = 0.023% Peak 172 (4.23, 1.50, 23.02 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 2.89, residual support = 30.0: * O T HB THR 26 - QG2 THR 26 33.333% * 99.1149% (1.00 10.0 10.00 2.91 30.22) = 99.115% kept T HA SER 117 - QG2 THR 26 33.333% * 0.7936% (0.80 1.0 10.00 0.02 0.02) = 0.794% HA ASP- 62 - QG2 THR 26 33.333% * 0.0915% (0.92 1.0 1.00 0.02 0.02) = 0.091% Peak 173 (1.50, 1.50, 23.02 ppm): 1 diagonal assignment: * QG2 THR 26 - QG2 THR 26 (1.00) kept Peak 174 (4.49, 4.49, 60.67 ppm): 1 diagonal assignment: * HA TRP 27 - HA TRP 27 (1.00) kept Peak 175 (3.56, 4.49, 60.67 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 4.4, residual support = 93.9: * O T HB2 TRP 27 - HA TRP 27 33.333% * 99.8554% (1.00 10.0 10.00 4.40 94.03) = 99.855% kept HD2 PRO 93 - HA TRP 27 33.333% * 0.0999% (1.00 1.0 1.00 0.02 0.02) = 0.100% HA THR 77 - HA TRP 27 33.333% * 0.0448% (0.45 1.0 1.00 0.02 0.02) = 0.045% Peak 176 (2.99, 4.49, 60.67 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 4.32, residual support = 93.8: * O T HB3 TRP 27 - HA TRP 27 16.667% * 99.7166% (1.00 10.0 10.00 4.33 94.03) = 99.717% kept HB2 PHE 97 - HA TRP 27 16.667% * 0.0995% (1.00 1.0 1.00 0.02 0.02) = 0.099% QE LYS+ 106 - HA TRP 27 16.667% * 0.0685% (0.69 1.0 1.00 0.02 0.02) = 0.068% HB3 PHE 60 - HA TRP 27 16.667% * 0.0485% (0.49 1.0 1.00 0.02 0.02) = 0.049% QE LYS+ 99 - HA TRP 27 16.667% * 0.0447% (0.45 1.0 1.00 0.02 0.02) = 0.045% QE LYS+ 38 - HA TRP 27 16.667% * 0.0222% (0.22 1.0 1.00 0.02 4.89) = 0.022% Peak 177 (4.49, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.39, residual support = 93.8: * O T HA TRP 27 - HB2 TRP 27 25.000% * 99.7755% (1.00 10.0 10.00 4.40 94.03) = 99.776% kept HA ALA 91 - HB2 TRP 27 25.000% * 0.0921% (0.92 1.0 1.00 0.02 0.02) = 0.092% HA VAL 107 - HB2 TRP 27 25.000% * 0.0799% (0.80 1.0 1.00 0.02 0.22) = 0.080% HA PRO 52 - HB2 TRP 27 25.000% * 0.0525% (0.53 1.0 1.00 0.02 0.02) = 0.052% Peak 178 (3.56, 3.56, 30.32 ppm): 1 diagonal assignment: * HB2 TRP 27 - HB2 TRP 27 (1.00) kept Peak 179 (2.99, 3.56, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 4.96, residual support = 93.8: * O T HB3 TRP 27 - HB2 TRP 27 16.667% * 99.7166% (1.00 10.0 10.00 4.97 94.03) = 99.717% kept HB2 PHE 97 - HB2 TRP 27 16.667% * 0.0995% (1.00 1.0 1.00 0.02 0.02) = 0.099% QE LYS+ 106 - HB2 TRP 27 16.667% * 0.0685% (0.69 1.0 1.00 0.02 0.02) = 0.068% HB3 PHE 60 - HB2 TRP 27 16.667% * 0.0485% (0.49 1.0 1.00 0.02 0.02) = 0.049% QE LYS+ 99 - HB2 TRP 27 16.667% * 0.0447% (0.45 1.0 1.00 0.02 0.02) = 0.045% QE LYS+ 38 - HB2 TRP 27 16.667% * 0.0222% (0.22 1.0 1.00 0.02 4.89) = 0.022% Peak 180 (4.49, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.32, residual support = 93.8: * O T HA TRP 27 - HB3 TRP 27 25.000% * 99.7755% (1.00 10.0 10.00 4.33 94.03) = 99.776% kept HA ALA 91 - HB3 TRP 27 25.000% * 0.0921% (0.92 1.0 1.00 0.02 0.02) = 0.092% HA VAL 107 - HB3 TRP 27 25.000% * 0.0799% (0.80 1.0 1.00 0.02 0.22) = 0.080% HA PRO 52 - HB3 TRP 27 25.000% * 0.0525% (0.53 1.0 1.00 0.02 0.02) = 0.052% Peak 181 (3.56, 2.99, 30.32 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 4.97, residual support = 93.9: * O T HB2 TRP 27 - HB3 TRP 27 33.333% * 99.8554% (1.00 10.0 10.00 4.97 94.03) = 99.855% kept HD2 PRO 93 - HB3 TRP 27 33.333% * 0.0999% (1.00 1.0 1.00 0.02 0.02) = 0.100% HA THR 77 - HB3 TRP 27 33.333% * 0.0448% (0.45 1.0 1.00 0.02 0.02) = 0.045% Peak 182 (2.99, 2.99, 30.32 ppm): 1 diagonal assignment: * HB3 TRP 27 - HB3 TRP 27 (1.00) kept Peak 183 (4.13, 4.13, 56.27 ppm): 1 diagonal assignment: * HA ASN 28 - HA ASN 28 (1.00) kept Peak 184 (2.93, 4.13, 56.27 ppm): 7 chemical-shift based assignments, quality = 0.969, support = 3.75, residual support = 77.0: * O T HB2 ASN 28 - HA ASN 28 14.286% * 93.7148% (1.00 10.0 10.00 3.98 82.15) = 93.715% kept T HB2 ASN 35 - HA ASN 28 14.286% * 3.8470% (0.45 1.0 10.00 0.18 0.14) = 3.847% kept HB2 ASP- 86 - HA ASN 28 14.286% * 1.8464% (0.80 1.0 1.00 0.49 0.02) = 1.846% kept QE LYS+ 33 - HA ASN 28 14.286% * 0.4376% (0.98 1.0 1.00 0.10 0.02) = 0.438% QE LYS+ 65 - HA ASN 28 14.286% * 0.0904% (0.97 1.0 1.00 0.02 0.02) = 0.090% HB2 ASP- 78 - HA ASN 28 14.286% * 0.0493% (0.53 1.0 1.00 0.02 0.02) = 0.049% HB2 ASP- 76 - HA ASN 28 14.286% * 0.0145% (0.15 1.0 1.00 0.02 0.02) = 0.014% Peak 185 (2.73, 4.13, 56.27 ppm): 4 chemical-shift based assignments, quality = 0.988, support = 3.88, residual support = 72.8: * O T HB3 ASN 28 - HA ASN 28 25.000% * 87.2710% (1.00 10.0 10.00 4.00 82.15) = 87.271% kept HG2 GLN 30 - HA ASN 28 25.000% * 12.4496% (0.92 1.0 1.00 3.09 8.81) = 12.450% kept QE LYS+ 121 - HA ASN 28 25.000% * 0.2640% (0.45 1.0 1.00 0.13 0.02) = 0.264% HB3 HIS 122 - HA ASN 28 25.000% * 0.0153% (0.18 1.0 1.00 0.02 0.58) = 0.015% Peak 186 (4.13, 2.93, 38.30 ppm): 18 chemical-shift based assignments, quality = 0.947, support = 3.77, residual support = 75.5: * O T HA ASN 28 - HB2 ASN 28 5.556% * 91.2726% (1.00 10.0 10.00 3.98 82.15) = 91.273% kept HA ALA 34 - HB2 ASN 35 5.556% * 4.1571% (0.29 1.0 1.00 3.10 12.70) = 4.157% kept T HA ASN 28 - HB2 ASN 35 5.556% * 2.5997% (0.31 1.0 10.00 0.18 0.14) = 2.600% kept HA ALA 34 - HB2 ASN 28 5.556% * 1.4798% (0.95 1.0 1.00 0.34 0.02) = 1.480% kept HA LEU 115 - HB2 ASN 28 5.556% * 0.0911% (1.00 1.0 1.00 0.02 0.91) = 0.091% HA1 GLY 101 - HB2 ASN 28 5.556% * 0.0731% (0.80 1.0 1.00 0.02 0.02) = 0.073% HA GLU- 114 - HB2 ASN 28 5.556% * 0.0590% (0.65 1.0 1.00 0.02 0.02) = 0.059% HA ARG+ 54 - HB2 ASN 28 5.556% * 0.0590% (0.65 1.0 1.00 0.02 0.02) = 0.059% HA ALA 124 - HB2 ASN 28 5.556% * 0.0480% (0.53 1.0 1.00 0.02 0.02) = 0.048% HA LEU 115 - HB2 ASN 35 5.556% * 0.0283% (0.31 1.0 1.00 0.02 0.02) = 0.028% HA THR 26 - HB2 ASN 28 5.556% * 0.0282% (0.31 1.0 1.00 0.02 0.69) = 0.028% HA1 GLY 101 - HB2 ASN 35 5.556% * 0.0227% (0.25 1.0 1.00 0.02 0.02) = 0.023% HA GLU- 114 - HB2 ASN 35 5.556% * 0.0184% (0.20 1.0 1.00 0.02 0.02) = 0.018% HA ARG+ 54 - HB2 ASN 35 5.556% * 0.0184% (0.20 1.0 1.00 0.02 0.02) = 0.018% HA LYS+ 81 - HB2 ASN 28 5.556% * 0.0160% (0.18 1.0 1.00 0.02 0.02) = 0.016% HA ALA 124 - HB2 ASN 35 5.556% * 0.0149% (0.16 1.0 1.00 0.02 0.02) = 0.015% HA THR 26 - HB2 ASN 35 5.556% * 0.0088% (0.10 1.0 1.00 0.02 0.02) = 0.009% HA LYS+ 81 - HB2 ASN 35 5.556% * 0.0050% (0.05 1.0 1.00 0.02 0.02) = 0.005% Peak 187 (2.93, 2.93, 38.30 ppm): 2 diagonal assignments: * HB2 ASN 28 - HB2 ASN 28 (1.00) kept HB2 ASN 35 - HB2 ASN 35 (0.14) kept Peak 188 (2.73, 2.93, 38.30 ppm): 8 chemical-shift based assignments, quality = 0.977, support = 4.56, residual support = 76.0: * O T HB3 ASN 28 - HB2 ASN 28 12.500% * 91.9216% (1.00 10.0 10.00 4.89 82.15) = 91.922% kept HG2 GLN 30 - HB2 ASN 28 12.500% * 5.3587% (0.92 1.0 1.00 1.26 8.81) = 5.359% kept T HB3 ASN 28 - HB2 ASN 35 12.500% * 2.6182% (0.31 1.0 10.00 0.18 0.14) = 2.618% kept QE LYS+ 121 - HB2 ASN 28 12.500% * 0.0412% (0.45 1.0 1.00 0.02 0.02) = 0.041% HG2 GLN 30 - HB2 ASN 35 12.500% * 0.0264% (0.29 1.0 1.00 0.02 0.02) = 0.026% HB3 HIS 122 - HB2 ASN 28 12.500% * 0.0161% (0.18 1.0 1.00 0.02 0.58) = 0.016% QE LYS+ 121 - HB2 ASN 35 12.500% * 0.0128% (0.14 1.0 1.00 0.02 0.02) = 0.013% HB3 HIS 122 - HB2 ASN 35 12.500% * 0.0050% (0.05 1.0 1.00 0.02 0.02) = 0.005% Peak 189 (4.13, 2.73, 38.30 ppm): 9 chemical-shift based assignments, quality = 0.995, support = 3.98, residual support = 81.7: * O T HA ASN 28 - HB3 ASN 28 11.111% * 99.4977% (1.00 10.0 10.00 4.00 82.15) = 99.498% kept HA LEU 115 - HB3 ASN 28 11.111% * 0.0993% (1.00 1.0 1.00 0.02 0.91) = 0.099% HA ALA 34 - HB3 ASN 28 11.111% * 0.0941% (0.95 1.0 1.00 0.02 0.02) = 0.094% HA1 GLY 101 - HB3 ASN 28 11.111% * 0.0797% (0.80 1.0 1.00 0.02 0.02) = 0.080% HA GLU- 114 - HB3 ASN 28 11.111% * 0.0644% (0.65 1.0 1.00 0.02 0.02) = 0.064% HA ARG+ 54 - HB3 ASN 28 11.111% * 0.0644% (0.65 1.0 1.00 0.02 0.02) = 0.064% HA ALA 124 - HB3 ASN 28 11.111% * 0.0523% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA THR 26 - HB3 ASN 28 11.111% * 0.0307% (0.31 1.0 1.00 0.02 0.69) = 0.031% HA LYS+ 81 - HB3 ASN 28 11.111% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 190 (2.93, 2.73, 38.30 ppm): 7 chemical-shift based assignments, quality = 0.987, support = 4.79, residual support = 80.4: * O T HB2 ASN 28 - HB3 ASN 28 14.286% * 97.8769% (1.00 10.0 10.00 4.89 82.15) = 97.877% kept HB2 ASP- 86 - HB3 ASN 28 14.286% * 1.0663% (0.80 1.0 1.00 0.27 0.02) = 1.066% kept QE LYS+ 33 - HB3 ASN 28 14.286% * 0.4570% (0.98 1.0 1.00 0.10 0.02) = 0.457% T HB2 ASN 35 - HB3 ASN 28 14.286% * 0.4388% (0.45 1.0 10.00 0.02 0.14) = 0.439% QE LYS+ 65 - HB3 ASN 28 14.286% * 0.0945% (0.97 1.0 1.00 0.02 0.02) = 0.094% HB2 ASP- 78 - HB3 ASN 28 14.286% * 0.0515% (0.53 1.0 1.00 0.02 0.02) = 0.051% HB2 ASP- 76 - HB3 ASN 28 14.286% * 0.0151% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 191 (2.73, 2.73, 38.30 ppm): 1 diagonal assignment: * HB3 ASN 28 - HB3 ASN 28 (1.00) kept Peak 192 (4.00, 4.00, 59.66 ppm): 3 diagonal assignments: * HA GLU- 29 - HA GLU- 29 (1.00) kept HA LYS+ 33 - HA LYS+ 33 (0.26) kept HA GLN 32 - HA GLN 32 (0.10) kept Peak 193 (2.25, 4.00, 59.66 ppm): 33 chemical-shift based assignments, quality = 0.979, support = 4.53, residual support = 73.7: * O T HB2 GLU- 29 - HA GLU- 29 3.030% * 98.0846% (1.00 10.0 10.00 4.62 75.13) = 98.085% kept T HB3 PHE 72 - HA GLU- 29 3.030% * 0.3681% (0.37 1.0 10.00 0.02 0.02) = 0.368% HG12 ILE 119 - HA GLU- 29 3.030% * 0.3630% (0.80 1.0 1.00 0.09 0.02) = 0.363% T HB2 GLU- 29 - HA LYS+ 33 3.030% * 0.2690% (0.27 1.0 10.00 0.02 0.02) = 0.269% T HB2 GLU- 29 - HA GLN 32 3.030% * 0.2197% (0.22 1.0 10.00 0.02 0.02) = 0.220% T HB3 PHE 72 - HA LYS+ 33 3.030% * 0.1010% (0.10 1.0 10.00 0.02 0.02) = 0.101% HG3 MET 92 - HA GLU- 29 3.030% * 0.0961% (0.98 1.0 1.00 0.02 0.02) = 0.096% HB2 ASP- 105 - HA GLU- 29 3.030% * 0.0674% (0.69 1.0 1.00 0.02 0.02) = 0.067% HB3 ASP- 76 - HA GLU- 29 3.030% * 0.0440% (0.45 1.0 1.00 0.02 0.02) = 0.044% QG GLN 90 - HA GLU- 29 3.030% * 0.0440% (0.45 1.0 1.00 0.02 0.02) = 0.044% HG2 GLU- 100 - HA GLU- 29 3.030% * 0.0368% (0.37 1.0 1.00 0.02 0.02) = 0.037% QG GLU- 14 - HA GLU- 29 3.030% * 0.0303% (0.31 1.0 1.00 0.02 0.02) = 0.030% HB2 ASP- 44 - HA GLU- 29 3.030% * 0.0273% (0.28 1.0 1.00 0.02 0.02) = 0.027% HG3 MET 92 - HA LYS+ 33 3.030% * 0.0264% (0.27 1.0 1.00 0.02 0.02) = 0.026% HG12 ILE 119 - HA LYS+ 33 3.030% * 0.0215% (0.22 1.0 1.00 0.02 0.02) = 0.022% HG3 MET 92 - HA GLN 32 3.030% * 0.0215% (0.22 1.0 1.00 0.02 0.02) = 0.022% QG GLU- 15 - HA GLU- 29 3.030% * 0.0194% (0.20 1.0 1.00 0.02 0.02) = 0.019% HB2 ASP- 105 - HA LYS+ 33 3.030% * 0.0185% (0.19 1.0 1.00 0.02 0.02) = 0.018% HG12 ILE 119 - HA GLN 32 3.030% * 0.0176% (0.18 1.0 1.00 0.02 0.02) = 0.018% HB2 ASP- 105 - HA GLN 32 3.030% * 0.0151% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB3 ASP- 76 - HA LYS+ 33 3.030% * 0.0121% (0.12 1.0 1.00 0.02 0.02) = 0.012% QG GLN 90 - HA LYS+ 33 3.030% * 0.0121% (0.12 1.0 1.00 0.02 0.02) = 0.012% HG2 GLU- 100 - HA LYS+ 33 3.030% * 0.0101% (0.10 1.0 1.00 0.02 0.02) = 0.010% HB3 ASP- 76 - HA GLN 32 3.030% * 0.0098% (0.10 1.0 1.00 0.02 0.02) = 0.010% QG GLN 90 - HA GLN 32 3.030% * 0.0098% (0.10 1.0 1.00 0.02 0.02) = 0.010% QG GLU- 14 - HA LYS+ 33 3.030% * 0.0083% (0.08 1.0 1.00 0.02 0.02) = 0.008% HB3 PHE 72 - HA GLN 32 3.030% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.008% HG2 GLU- 100 - HA GLN 32 3.030% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.008% HB2 ASP- 44 - HA LYS+ 33 3.030% * 0.0075% (0.08 1.0 1.00 0.02 0.02) = 0.007% QG GLU- 14 - HA GLN 32 3.030% * 0.0068% (0.07 1.0 1.00 0.02 0.02) = 0.007% HB2 ASP- 44 - HA GLN 32 3.030% * 0.0061% (0.06 1.0 1.00 0.02 0.02) = 0.006% QG GLU- 15 - HA LYS+ 33 3.030% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.005% QG GLU- 15 - HA GLN 32 3.030% * 0.0043% (0.04 1.0 1.00 0.02 0.02) = 0.004% Peak 194 (2.16, 4.00, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.901, support = 4.25, residual support = 74.0: * O T HG3 GLU- 29 - HA GLU- 29 5.556% * 54.7046% (1.00 10.0 10.00 3.65 75.13) = 54.705% kept O HB3 GLU- 29 - HA GLU- 29 5.556% * 43.8041% (0.80 10.0 1.00 5.11 75.13) = 43.804% kept QB GLU- 36 - HA GLU- 29 5.556% * 1.1232% (0.49 1.0 1.00 0.84 0.10) = 1.123% kept T HG3 GLU- 29 - HA LYS+ 33 5.556% * 0.1500% (0.27 1.0 10.00 0.02 0.02) = 0.150% HB2 GLN 90 - HA GLU- 29 5.556% * 0.0517% (0.94 1.0 1.00 0.02 0.02) = 0.052% HB2 LYS+ 38 - HA GLU- 29 5.556% * 0.0397% (0.72 1.0 1.00 0.02 0.02) = 0.040% HB3 GLU- 79 - HA GLU- 29 5.556% * 0.0225% (0.41 1.0 1.00 0.02 0.02) = 0.022% HB2 GLN 90 - HA LYS+ 33 5.556% * 0.0142% (0.26 1.0 1.00 0.02 0.02) = 0.014% HG3 GLU- 29 - HA GLN 32 5.556% * 0.0123% (0.22 1.0 1.00 0.02 0.02) = 0.012% HB3 GLU- 29 - HA LYS+ 33 5.556% * 0.0120% (0.22 1.0 1.00 0.02 0.02) = 0.012% HB2 GLN 90 - HA GLN 32 5.556% * 0.0116% (0.21 1.0 1.00 0.02 0.02) = 0.012% HB2 LYS+ 38 - HA LYS+ 33 5.556% * 0.0109% (0.20 1.0 1.00 0.02 0.02) = 0.011% HB3 GLU- 29 - HA GLN 32 5.556% * 0.0098% (0.18 1.0 1.00 0.02 0.02) = 0.010% HB2 LYS+ 38 - HA GLN 32 5.556% * 0.0089% (0.16 1.0 1.00 0.02 0.02) = 0.009% QB GLU- 36 - HA LYS+ 33 5.556% * 0.0073% (0.13 1.0 1.00 0.02 0.02) = 0.007% HB3 GLU- 79 - HA LYS+ 33 5.556% * 0.0062% (0.11 1.0 1.00 0.02 0.11) = 0.006% QB GLU- 36 - HA GLN 32 5.556% * 0.0060% (0.11 1.0 1.00 0.02 0.02) = 0.006% HB3 GLU- 79 - HA GLN 32 5.556% * 0.0050% (0.09 1.0 1.00 0.02 1.11) = 0.005% Peak 195 (2.43, 4.00, 59.66 ppm): 21 chemical-shift based assignments, quality = 0.989, support = 4.49, residual support = 73.5: * O T HG2 GLU- 29 - HA GLU- 29 4.762% * 97.8883% (1.00 10.0 10.00 4.59 75.13) = 97.888% kept HB3 ASP- 86 - HA GLU- 29 4.762% * 1.2289% (0.96 1.0 1.00 0.26 0.24) = 1.229% kept T HG2 GLU- 29 - HA LYS+ 33 4.762% * 0.2685% (0.27 1.0 10.00 0.02 0.02) = 0.268% T HG2 GLU- 29 - HA GLN 32 4.762% * 0.2192% (0.22 1.0 10.00 0.02 0.02) = 0.219% QE LYS+ 112 - HA GLU- 29 4.762% * 0.0633% (0.65 1.0 1.00 0.02 0.02) = 0.063% HB3 PHE 45 - HA GLU- 29 4.762% * 0.0633% (0.65 1.0 1.00 0.02 0.02) = 0.063% HB3 ASP- 62 - HA GLU- 29 4.762% * 0.0594% (0.61 1.0 1.00 0.02 0.02) = 0.059% HB3 ASP- 86 - HA LYS+ 33 4.762% * 0.0259% (0.26 1.0 1.00 0.02 0.02) = 0.026% HB VAL 107 - HA GLU- 29 4.762% * 0.0244% (0.25 1.0 1.00 0.02 0.02) = 0.024% HG3 MET 96 - HA GLU- 29 4.762% * 0.0218% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB3 ASP- 86 - HA GLN 32 4.762% * 0.0212% (0.22 1.0 1.00 0.02 0.02) = 0.021% HB3 PHE 45 - HA LYS+ 33 4.762% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.017% QE LYS+ 112 - HA LYS+ 33 4.762% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.017% HB3 ASP- 62 - HA LYS+ 33 4.762% * 0.0163% (0.17 1.0 1.00 0.02 0.02) = 0.016% QE LYS+ 112 - HA GLN 32 4.762% * 0.0142% (0.14 1.0 1.00 0.02 0.02) = 0.014% HB3 PHE 45 - HA GLN 32 4.762% * 0.0142% (0.14 1.0 1.00 0.02 0.02) = 0.014% HB3 ASP- 62 - HA GLN 32 4.762% * 0.0133% (0.14 1.0 1.00 0.02 0.02) = 0.013% HB VAL 107 - HA LYS+ 33 4.762% * 0.0067% (0.07 1.0 1.00 0.02 0.02) = 0.007% HG3 MET 96 - HA LYS+ 33 4.762% * 0.0060% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB VAL 107 - HA GLN 32 4.762% * 0.0055% (0.06 1.0 1.00 0.02 0.02) = 0.005% HG3 MET 96 - HA GLN 32 4.762% * 0.0049% (0.05 1.0 1.00 0.02 0.02) = 0.005% Peak 196 (4.00, 2.25, 30.32 ppm): 10 chemical-shift based assignments, quality = 0.979, support = 4.54, residual support = 73.7: * O T HA GLU- 29 - HB2 GLU- 29 10.000% * 98.1508% (1.00 10.0 10.00 4.62 75.13) = 98.151% kept T HA LYS+ 33 - HB2 GLU- 29 10.000% * 0.9305% (0.95 1.0 10.00 0.02 0.02) = 0.931% T HA GLN 32 - HB2 GLU- 29 10.000% * 0.4410% (0.45 1.0 10.00 0.02 0.02) = 0.441% HA VAL 18 - HB2 GLU- 29 10.000% * 0.0984% (1.00 1.0 1.00 0.02 0.02) = 0.098% HB2 SER 82 - HB2 GLU- 29 10.000% * 0.0975% (0.99 1.0 1.00 0.02 0.02) = 0.097% HA SER 48 - HB2 GLU- 29 10.000% * 0.0714% (0.73 1.0 1.00 0.02 0.02) = 0.071% HA GLN 116 - HB2 GLU- 29 10.000% * 0.0676% (0.69 1.0 1.00 0.02 0.02) = 0.068% HA VAL 70 - HB2 GLU- 29 10.000% * 0.0676% (0.69 1.0 1.00 0.02 0.02) = 0.068% HA ALA 88 - HB2 GLU- 29 10.000% * 0.0479% (0.49 1.0 1.00 0.02 0.02) = 0.048% HD2 PRO 52 - HB2 GLU- 29 10.000% * 0.0274% (0.28 1.0 1.00 0.02 0.02) = 0.027% Peak 197 (2.25, 2.25, 30.32 ppm): 1 diagonal assignment: * HB2 GLU- 29 - HB2 GLU- 29 (1.00) kept Peak 198 (2.16, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.901, support = 3.36, residual support = 73.9: * O T HG3 GLU- 29 - HB2 GLU- 29 16.667% * 54.6514% (1.00 10.0 10.00 2.78 75.13) = 54.651% kept O HB3 GLU- 29 - HB2 GLU- 29 16.667% * 43.7615% (0.80 10.0 1.00 4.20 75.13) = 43.761% kept T HB3 GLU- 79 - HB2 GLU- 29 16.667% * 1.0038% (0.41 1.0 10.00 0.09 0.02) = 1.004% kept T HB2 GLN 90 - HB2 GLU- 29 16.667% * 0.5170% (0.95 1.0 10.00 0.02 0.02) = 0.517% HB2 LYS+ 38 - HB2 GLU- 29 16.667% * 0.0397% (0.73 1.0 1.00 0.02 0.02) = 0.040% QB GLU- 36 - HB2 GLU- 29 16.667% * 0.0266% (0.49 1.0 1.00 0.02 0.10) = 0.027% Peak 199 (2.43, 2.25, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 3.94, residual support = 73.9: * O T HG2 GLU- 29 - HB2 GLU- 29 14.286% * 98.3103% (1.00 10.0 10.00 4.00 75.13) = 98.310% kept HB3 ASP- 86 - HB2 GLU- 29 14.286% * 1.4565% (0.97 1.0 1.00 0.31 0.24) = 1.456% kept QE LYS+ 112 - HB2 GLU- 29 14.286% * 0.0636% (0.65 1.0 1.00 0.02 0.02) = 0.064% HB3 PHE 45 - HB2 GLU- 29 14.286% * 0.0636% (0.65 1.0 1.00 0.02 0.02) = 0.064% HB3 ASP- 62 - HB2 GLU- 29 14.286% * 0.0596% (0.61 1.0 1.00 0.02 0.02) = 0.060% HB VAL 107 - HB2 GLU- 29 14.286% * 0.0245% (0.25 1.0 1.00 0.02 0.02) = 0.025% HG3 MET 96 - HB2 GLU- 29 14.286% * 0.0219% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 204 (4.00, 2.43, 36.74 ppm): 10 chemical-shift based assignments, quality = 0.979, support = 4.5, residual support = 73.7: * O T HA GLU- 29 - HG2 GLU- 29 10.000% * 98.1508% (1.00 10.0 10.00 4.59 75.13) = 98.151% kept T HA LYS+ 33 - HG2 GLU- 29 10.000% * 0.9305% (0.95 1.0 10.00 0.02 0.02) = 0.931% T HA GLN 32 - HG2 GLU- 29 10.000% * 0.4410% (0.45 1.0 10.00 0.02 0.02) = 0.441% HA VAL 18 - HG2 GLU- 29 10.000% * 0.0984% (1.00 1.0 1.00 0.02 0.02) = 0.098% HB2 SER 82 - HG2 GLU- 29 10.000% * 0.0975% (0.99 1.0 1.00 0.02 0.02) = 0.097% HA SER 48 - HG2 GLU- 29 10.000% * 0.0714% (0.73 1.0 1.00 0.02 0.02) = 0.071% HA GLN 116 - HG2 GLU- 29 10.000% * 0.0676% (0.69 1.0 1.00 0.02 0.02) = 0.068% HA VAL 70 - HG2 GLU- 29 10.000% * 0.0676% (0.69 1.0 1.00 0.02 0.02) = 0.068% HA ALA 88 - HG2 GLU- 29 10.000% * 0.0479% (0.49 1.0 1.00 0.02 0.02) = 0.048% HD2 PRO 52 - HG2 GLU- 29 10.000% * 0.0274% (0.28 1.0 1.00 0.02 0.02) = 0.027% Peak 205 (2.25, 2.43, 36.74 ppm): 11 chemical-shift based assignments, quality = 0.995, support = 3.98, residual support = 74.8: * O T HB2 GLU- 29 - HG2 GLU- 29 9.091% * 99.5124% (1.00 10.0 10.00 4.00 75.13) = 99.512% kept HG3 MET 92 - HG2 GLU- 29 9.091% * 0.0975% (0.98 1.0 1.00 0.02 0.02) = 0.098% HG12 ILE 119 - HG2 GLU- 29 9.091% * 0.0797% (0.80 1.0 1.00 0.02 0.02) = 0.080% HB2 ASP- 105 - HG2 GLU- 29 9.091% * 0.0684% (0.69 1.0 1.00 0.02 0.02) = 0.068% HB3 ASP- 76 - HG2 GLU- 29 9.091% * 0.0446% (0.45 1.0 1.00 0.02 0.02) = 0.045% QG GLN 90 - HG2 GLU- 29 9.091% * 0.0446% (0.45 1.0 1.00 0.02 0.02) = 0.045% HG2 GLU- 100 - HG2 GLU- 29 9.091% * 0.0373% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB3 PHE 72 - HG2 GLU- 29 9.091% * 0.0373% (0.38 1.0 1.00 0.02 0.02) = 0.037% QG GLU- 14 - HG2 GLU- 29 9.091% * 0.0307% (0.31 1.0 1.00 0.02 0.02) = 0.031% HB2 ASP- 44 - HG2 GLU- 29 9.091% * 0.0277% (0.28 1.0 1.00 0.02 0.02) = 0.028% QG GLU- 15 - HG2 GLU- 29 9.091% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 206 (2.16, 2.43, 36.74 ppm): 6 chemical-shift based assignments, quality = 0.908, support = 3.87, residual support = 74.8: * O T HG3 GLU- 29 - HG2 GLU- 29 16.667% * 55.3193% (1.00 10.0 10.00 3.64 75.13) = 55.319% kept O T HB3 GLU- 29 - HG2 GLU- 29 16.667% * 44.2962% (0.80 10.0 10.00 4.20 75.13) = 44.296% kept T QB GLU- 36 - HG2 GLU- 29 16.667% * 0.2693% (0.49 1.0 10.00 0.02 0.10) = 0.269% HB2 GLN 90 - HG2 GLU- 29 16.667% * 0.0523% (0.95 1.0 1.00 0.02 0.02) = 0.052% HB2 LYS+ 38 - HG2 GLU- 29 16.667% * 0.0402% (0.73 1.0 1.00 0.02 0.02) = 0.040% HB3 GLU- 79 - HG2 GLU- 29 16.667% * 0.0227% (0.41 1.0 1.00 0.02 0.02) = 0.023% Peak 207 (2.43, 2.43, 36.74 ppm): 1 diagonal assignment: * HG2 GLU- 29 - HG2 GLU- 29 (1.00) kept Peak 208 (3.84, 3.84, 58.37 ppm): 1 diagonal assignment: * HA GLN 30 - HA GLN 30 (1.00) kept Peak 209 (2.04, 3.84, 58.37 ppm): 11 chemical-shift based assignments, quality = 0.932, support = 4.74, residual support = 132.3: * O T HB2 GLN 30 - HA GLN 30 9.091% * 53.1933% (1.00 10.0 10.00 4.49 133.18) = 53.193% kept O T HG3 GLN 30 - HA GLN 30 9.091% * 46.1414% (0.87 10.0 10.00 5.09 133.18) = 46.141% kept T HB2 PRO 93 - HA GLN 30 9.091% * 0.3012% (0.57 1.0 10.00 0.02 0.02) = 0.301% T HB2 LYS+ 111 - HA GLN 30 9.091% * 0.1184% (0.22 1.0 10.00 0.02 0.02) = 0.118% HB ILE 119 - HA GLN 30 9.091% * 0.0532% (1.00 1.0 1.00 0.02 0.88) = 0.053% HB3 GLU- 100 - HA GLN 30 9.091% * 0.0527% (0.99 1.0 1.00 0.02 0.02) = 0.053% HB VAL 108 - HA GLN 30 9.091% * 0.0491% (0.92 1.0 1.00 0.02 0.02) = 0.049% HB2 ARG+ 54 - HA GLN 30 9.091% * 0.0461% (0.87 1.0 1.00 0.02 0.02) = 0.046% HB3 PRO 68 - HA GLN 30 9.091% * 0.0259% (0.49 1.0 1.00 0.02 0.02) = 0.026% QB GLU- 15 - HA GLN 30 9.091% * 0.0093% (0.18 1.0 1.00 0.02 0.02) = 0.009% HB2 GLN 17 - HA GLN 30 9.091% * 0.0093% (0.18 1.0 1.00 0.02 0.02) = 0.009% Peak 210 (1.89, 3.84, 58.37 ppm): 12 chemical-shift based assignments, quality = 0.987, support = 4.7, residual support = 130.7: * O T HB3 GLN 30 - HA GLN 30 8.333% * 98.1378% (1.00 10.0 10.00 4.78 133.18) = 98.138% kept QB LYS+ 106 - HA GLN 30 8.333% * 1.3696% (0.41 1.0 1.00 0.68 0.02) = 1.370% kept HB2 MET 92 - HA GLN 30 8.333% * 0.0947% (0.97 1.0 1.00 0.02 0.02) = 0.095% HB3 LYS+ 38 - HA GLN 30 8.333% * 0.0928% (0.95 1.0 1.00 0.02 0.02) = 0.093% HB3 PRO 58 - HA GLN 30 8.333% * 0.0820% (0.84 1.0 1.00 0.02 0.02) = 0.082% HB ILE 56 - HA GLN 30 8.333% * 0.0820% (0.84 1.0 1.00 0.02 1.46) = 0.082% QB LYS+ 81 - HA GLN 30 8.333% * 0.0368% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB3 GLN 90 - HA GLN 30 8.333% * 0.0303% (0.31 1.0 1.00 0.02 0.02) = 0.030% QB LYS+ 33 - HA GLN 30 8.333% * 0.0245% (0.25 1.0 1.00 0.02 0.02) = 0.024% HG3 MET 11 - HA GLN 30 8.333% * 0.0172% (0.18 1.0 1.00 0.02 0.02) = 0.017% HB3 ASP- 105 - HA GLN 30 8.333% * 0.0172% (0.18 1.0 1.00 0.02 0.02) = 0.017% HG2 ARG+ 54 - HA GLN 30 8.333% * 0.0151% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 211 (2.73, 3.84, 58.37 ppm): 4 chemical-shift based assignments, quality = 0.985, support = 5.48, residual support = 124.1: * O T HG2 GLN 30 - HA GLN 30 25.000% * 92.7584% (1.00 10.0 10.00 5.83 133.18) = 92.758% kept HB3 ASN 28 - HA GLN 30 25.000% * 5.3844% (0.92 1.0 1.00 1.26 8.81) = 5.384% kept QE LYS+ 121 - HA GLN 30 25.000% * 1.0615% (0.69 1.0 1.00 0.33 4.21) = 1.061% kept HB3 HIS 122 - HA GLN 30 25.000% * 0.7957% (0.34 1.0 1.00 0.50 0.02) = 0.796% Peak 212 (3.84, 2.04, 28.09 ppm): 9 chemical-shift based assignments, quality = 0.997, support = 4.48, residual support = 132.7: * O T HA GLN 30 - HB2 GLN 30 11.111% * 99.6678% (1.00 10.0 10.00 4.49 133.18) = 99.668% kept HD3 PRO 52 - HB2 GLN 30 11.111% * 0.0988% (0.99 1.0 1.00 0.02 0.02) = 0.099% HB2 CYS 53 - HB2 GLN 30 11.111% * 0.0762% (0.76 1.0 1.00 0.02 0.02) = 0.076% HB3 SER 82 - HB2 GLN 30 11.111% * 0.0564% (0.57 1.0 1.00 0.02 0.02) = 0.056% QB SER 13 - HB2 GLN 30 11.111% * 0.0277% (0.28 1.0 1.00 0.02 0.02) = 0.028% HB THR 39 - HB2 GLN 30 11.111% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.025% HD2 PRO 58 - HB2 GLN 30 11.111% * 0.0175% (0.18 1.0 1.00 0.02 0.02) = 0.017% HA ILE 89 - HB2 GLN 30 11.111% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB3 SER 37 - HB2 GLN 30 11.111% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 213 (2.04, 2.04, 28.09 ppm): 1 diagonal assignment: * HB2 GLN 30 - HB2 GLN 30 (1.00) kept Peak 214 (1.89, 2.04, 28.09 ppm): 12 chemical-shift based assignments, quality = 0.963, support = 4.13, residual support = 125.3: * O T HB3 GLN 30 - HB2 GLN 30 8.333% * 94.0615% (1.00 10.0 10.00 4.38 133.18) = 94.061% kept T QB LYS+ 106 - HB2 GLN 30 8.333% * 5.3358% (0.41 1.0 10.00 0.28 0.02) = 5.336% kept T HG2 ARG+ 54 - HB2 GLN 30 8.333% * 0.1451% (0.15 1.0 10.00 0.02 0.02) = 0.145% HB2 MET 92 - HB2 GLN 30 8.333% * 0.0908% (0.97 1.0 1.00 0.02 0.02) = 0.091% HB3 LYS+ 38 - HB2 GLN 30 8.333% * 0.0890% (0.95 1.0 1.00 0.02 0.02) = 0.089% HB3 PRO 58 - HB2 GLN 30 8.333% * 0.0786% (0.84 1.0 1.00 0.02 0.02) = 0.079% HB ILE 56 - HB2 GLN 30 8.333% * 0.0786% (0.84 1.0 1.00 0.02 1.46) = 0.079% QB LYS+ 81 - HB2 GLN 30 8.333% * 0.0353% (0.38 1.0 1.00 0.02 0.02) = 0.035% HB3 GLN 90 - HB2 GLN 30 8.333% * 0.0290% (0.31 1.0 1.00 0.02 0.02) = 0.029% QB LYS+ 33 - HB2 GLN 30 8.333% * 0.0235% (0.25 1.0 1.00 0.02 0.02) = 0.023% HG3 MET 11 - HB2 GLN 30 8.333% * 0.0165% (0.18 1.0 1.00 0.02 0.02) = 0.016% HB3 ASP- 105 - HB2 GLN 30 8.333% * 0.0165% (0.18 1.0 1.00 0.02 0.02) = 0.016% Peak 215 (2.73, 2.04, 28.09 ppm): 4 chemical-shift based assignments, quality = 0.985, support = 5.03, residual support = 124.1: * O T HG2 GLN 30 - HB2 GLN 30 25.000% * 92.8211% (1.00 10.0 10.00 5.35 133.18) = 92.821% kept HB3 ASN 28 - HB2 GLN 30 25.000% * 4.6958% (0.92 1.0 1.00 1.10 8.81) = 4.696% kept QE LYS+ 121 - HB2 GLN 30 25.000% * 1.9872% (0.69 1.0 1.00 0.62 4.21) = 1.987% kept HB3 HIS 122 - HB2 GLN 30 25.000% * 0.4960% (0.34 1.0 1.00 0.31 0.02) = 0.496% Peak 216 (3.84, 1.89, 28.09 ppm): 9 chemical-shift based assignments, quality = 0.995, support = 4.75, residual support = 132.5: * O T HA GLN 30 - HB3 GLN 30 11.111% * 99.5115% (1.00 10.0 10.00 4.78 133.18) = 99.512% kept T HD2 PRO 58 - HB3 GLN 30 11.111% * 0.1743% (0.18 1.0 10.00 0.02 0.02) = 0.174% HD3 PRO 52 - HB3 GLN 30 11.111% * 0.0986% (0.99 1.0 1.00 0.02 0.02) = 0.099% HB2 CYS 53 - HB3 GLN 30 11.111% * 0.0760% (0.76 1.0 1.00 0.02 0.02) = 0.076% HB3 SER 82 - HB3 GLN 30 11.111% * 0.0563% (0.57 1.0 1.00 0.02 0.02) = 0.056% QB SER 13 - HB3 GLN 30 11.111% * 0.0277% (0.28 1.0 1.00 0.02 0.02) = 0.028% HB THR 39 - HB3 GLN 30 11.111% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.025% HA ILE 89 - HB3 GLN 30 11.111% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB3 SER 37 - HB3 GLN 30 11.111% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 217 (2.04, 1.89, 28.09 ppm): 11 chemical-shift based assignments, quality = 0.932, support = 4.61, residual support = 132.2: * O T HB2 GLN 30 - HB3 GLN 30 9.091% * 53.1733% (1.00 10.0 10.00 4.38 133.18) = 53.173% kept O HG3 GLN 30 - HB3 GLN 30 9.091% * 46.1240% (0.87 10.0 1.00 4.94 133.18) = 46.124% kept T HB2 ARG+ 54 - HB3 GLN 30 9.091% * 0.4612% (0.87 1.0 10.00 0.02 0.02) = 0.461% HB ILE 119 - HB3 GLN 30 9.091% * 0.0532% (1.00 1.0 1.00 0.02 0.88) = 0.053% HB3 GLU- 100 - HB3 GLN 30 9.091% * 0.0527% (0.99 1.0 1.00 0.02 0.02) = 0.053% HB VAL 108 - HB3 GLN 30 9.091% * 0.0491% (0.92 1.0 1.00 0.02 0.02) = 0.049% HB2 PRO 93 - HB3 GLN 30 9.091% * 0.0301% (0.57 1.0 1.00 0.02 0.02) = 0.030% HB3 PRO 68 - HB3 GLN 30 9.091% * 0.0259% (0.49 1.0 1.00 0.02 0.02) = 0.026% HB2 LYS+ 111 - HB3 GLN 30 9.091% * 0.0118% (0.22 1.0 1.00 0.02 0.02) = 0.012% QB GLU- 15 - HB3 GLN 30 9.091% * 0.0093% (0.18 1.0 1.00 0.02 0.02) = 0.009% HB2 GLN 17 - HB3 GLN 30 9.091% * 0.0093% (0.18 1.0 1.00 0.02 0.02) = 0.009% Peak 218 (1.89, 1.89, 28.09 ppm): 1 diagonal assignment: * HB3 GLN 30 - HB3 GLN 30 (1.00) kept Peak 219 (2.73, 1.89, 28.09 ppm): 4 chemical-shift based assignments, quality = 0.99, support = 5.34, residual support = 125.2: * O T HG2 GLN 30 - HB3 GLN 30 25.000% * 93.6234% (1.00 10.0 10.00 5.64 133.18) = 93.623% kept HB3 ASN 28 - HB3 GLN 30 25.000% * 4.9860% (0.92 1.0 1.00 1.15 8.81) = 4.986% kept QE LYS+ 121 - HB3 GLN 30 25.000% * 1.0836% (0.69 1.0 1.00 0.34 4.21) = 1.084% kept HB3 HIS 122 - HB3 GLN 30 25.000% * 0.3070% (0.34 1.0 1.00 0.19 0.02) = 0.307% Peak 220 (3.84, 2.73, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.997, support = 5.81, residual support = 132.7: * O T HA GLN 30 - HG2 GLN 30 11.111% * 99.6678% (1.00 10.0 10.00 5.83 133.18) = 99.668% kept HD3 PRO 52 - HG2 GLN 30 11.111% * 0.0988% (0.99 1.0 1.00 0.02 0.02) = 0.099% HB2 CYS 53 - HG2 GLN 30 11.111% * 0.0762% (0.76 1.0 1.00 0.02 0.02) = 0.076% HB3 SER 82 - HG2 GLN 30 11.111% * 0.0564% (0.57 1.0 1.00 0.02 0.02) = 0.056% QB SER 13 - HG2 GLN 30 11.111% * 0.0277% (0.28 1.0 1.00 0.02 0.02) = 0.028% HB THR 39 - HG2 GLN 30 11.111% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.025% HD2 PRO 58 - HG2 GLN 30 11.111% * 0.0175% (0.18 1.0 1.00 0.02 0.02) = 0.017% HA ILE 89 - HG2 GLN 30 11.111% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB3 SER 37 - HG2 GLN 30 11.111% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 221 (2.04, 2.73, 33.78 ppm): 11 chemical-shift based assignments, quality = 0.932, support = 5.85, residual support = 132.3: * O T HB2 GLN 30 - HG2 GLN 30 9.091% * 53.1933% (1.00 10.0 10.00 5.35 133.18) = 53.193% kept O T HG3 GLN 30 - HG2 GLN 30 9.091% * 46.1414% (0.87 10.0 10.00 6.51 133.18) = 46.141% kept T HB2 PRO 93 - HG2 GLN 30 9.091% * 0.3012% (0.57 1.0 10.00 0.02 0.02) = 0.301% T HB2 LYS+ 111 - HG2 GLN 30 9.091% * 0.1184% (0.22 1.0 10.00 0.02 0.02) = 0.118% HB ILE 119 - HG2 GLN 30 9.091% * 0.0532% (1.00 1.0 1.00 0.02 0.88) = 0.053% HB3 GLU- 100 - HG2 GLN 30 9.091% * 0.0527% (0.99 1.0 1.00 0.02 0.02) = 0.053% HB VAL 108 - HG2 GLN 30 9.091% * 0.0491% (0.92 1.0 1.00 0.02 0.02) = 0.049% HB2 ARG+ 54 - HG2 GLN 30 9.091% * 0.0461% (0.87 1.0 1.00 0.02 0.02) = 0.046% HB3 PRO 68 - HG2 GLN 30 9.091% * 0.0259% (0.49 1.0 1.00 0.02 0.02) = 0.026% QB GLU- 15 - HG2 GLN 30 9.091% * 0.0093% (0.18 1.0 1.00 0.02 0.02) = 0.009% HB2 GLN 17 - HG2 GLN 30 9.091% * 0.0093% (0.18 1.0 1.00 0.02 0.02) = 0.009% Peak 222 (1.89, 2.73, 33.78 ppm): 12 chemical-shift based assignments, quality = 0.987, support = 5.54, residual support = 130.7: * O T HB3 GLN 30 - HG2 GLN 30 8.333% * 98.1546% (1.00 10.0 10.00 5.64 133.18) = 98.155% kept QB LYS+ 106 - HG2 GLN 30 8.333% * 1.3527% (0.41 1.0 1.00 0.67 0.02) = 1.353% kept HB2 MET 92 - HG2 GLN 30 8.333% * 0.0947% (0.97 1.0 1.00 0.02 0.02) = 0.095% HB3 LYS+ 38 - HG2 GLN 30 8.333% * 0.0929% (0.95 1.0 1.00 0.02 0.02) = 0.093% HB3 PRO 58 - HG2 GLN 30 8.333% * 0.0820% (0.84 1.0 1.00 0.02 0.02) = 0.082% HB ILE 56 - HG2 GLN 30 8.333% * 0.0820% (0.84 1.0 1.00 0.02 1.46) = 0.082% QB LYS+ 81 - HG2 GLN 30 8.333% * 0.0368% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB3 GLN 90 - HG2 GLN 30 8.333% * 0.0303% (0.31 1.0 1.00 0.02 0.02) = 0.030% QB LYS+ 33 - HG2 GLN 30 8.333% * 0.0245% (0.25 1.0 1.00 0.02 0.02) = 0.024% HG3 MET 11 - HG2 GLN 30 8.333% * 0.0172% (0.18 1.0 1.00 0.02 0.02) = 0.017% HB3 ASP- 105 - HG2 GLN 30 8.333% * 0.0172% (0.18 1.0 1.00 0.02 0.02) = 0.017% HG2 ARG+ 54 - HG2 GLN 30 8.333% * 0.0151% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 223 (2.73, 2.73, 33.78 ppm): 1 diagonal assignment: * HG2 GLN 30 - HG2 GLN 30 (1.00) kept Peak 224 (3.61, 3.61, 58.19 ppm): 1 diagonal assignment: * HA LEU 31 - HA LEU 31 (1.00) kept Peak 225 (1.33, 3.61, 58.19 ppm): 12 chemical-shift based assignments, quality = 0.989, support = 5.7, residual support = 187.9: * O T HB2 LEU 31 - HA LEU 31 8.333% * 94.0590% (1.00 10.0 10.00 6.00 199.57) = 94.059% kept HB3 LEU 80 - HA LEU 31 8.333% * 4.9866% (0.97 1.0 1.00 1.10 3.35) = 4.987% kept QB ALA 84 - HA LEU 31 8.333% * 0.3737% (0.41 1.0 1.00 0.19 0.47) = 0.374% HG2 LYS+ 111 - HA LEU 31 8.333% * 0.0932% (0.99 1.0 1.00 0.02 0.02) = 0.093% HB2 LEU 63 - HA LEU 31 8.333% * 0.0844% (0.90 1.0 1.00 0.02 0.02) = 0.084% HG2 LYS+ 99 - HA LEU 31 8.333% * 0.0786% (0.84 1.0 1.00 0.02 0.02) = 0.079% HB3 ASP- 44 - HA LEU 31 8.333% * 0.0753% (0.80 1.0 1.00 0.02 0.24) = 0.075% HG2 LYS+ 38 - HA LEU 31 8.333% * 0.0683% (0.73 1.0 1.00 0.02 0.02) = 0.068% QB ALA 124 - HA LEU 31 8.333% * 0.0608% (0.65 1.0 1.00 0.02 0.02) = 0.061% HG LEU 98 - HA LEU 31 8.333% * 0.0495% (0.53 1.0 1.00 0.02 0.02) = 0.049% QB ALA 88 - HA LEU 31 8.333% * 0.0353% (0.38 1.0 1.00 0.02 0.14) = 0.035% HB3 PRO 93 - HA LEU 31 8.333% * 0.0353% (0.38 1.0 1.00 0.02 0.02) = 0.035% Peak 226 (1.12, 3.61, 58.19 ppm): 8 chemical-shift based assignments, quality = 0.992, support = 5.95, residual support = 198.0: * O T HB3 LEU 31 - HA LEU 31 12.500% * 99.2390% (1.00 10.0 10.00 6.00 199.57) = 99.239% kept HG13 ILE 119 - HA LEU 31 12.500% * 0.5378% (1.00 1.0 1.00 0.11 0.02) = 0.538% QB ALA 20 - HA LEU 31 12.500% * 0.0642% (0.65 1.0 1.00 0.02 0.02) = 0.064% HD3 LYS+ 112 - HA LEU 31 12.500% * 0.0562% (0.57 1.0 1.00 0.02 0.51) = 0.056% QG1 VAL 24 - HA LEU 31 12.500% * 0.0445% (0.45 1.0 1.00 0.02 0.02) = 0.044% HG2 LYS+ 121 - HA LEU 31 12.500% * 0.0276% (0.28 1.0 1.00 0.02 0.02) = 0.028% QG1 VAL 107 - HA LEU 31 12.500% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.017% QG2 VAL 107 - HA LEU 31 12.500% * 0.0134% (0.14 1.0 1.00 0.02 0.02) = 0.013% Peak 227 (0.79, 3.61, 58.19 ppm): 5 chemical-shift based assignments, quality = 0.804, support = 5.34, residual support = 187.7: * O T HG LEU 31 - HA LEU 31 20.000% * 94.0604% (0.80 10.0 10.00 5.64 199.57) = 94.060% kept QD1 ILE 56 - HA LEU 31 20.000% * 4.1464% (1.00 1.0 1.00 0.71 0.10) = 4.146% kept HG3 LYS+ 121 - HA LEU 31 20.000% * 1.6554% (0.57 1.0 1.00 0.50 0.02) = 1.655% kept QD2 LEU 73 - HA LEU 31 20.000% * 0.1084% (0.92 1.0 1.00 0.02 0.50) = 0.108% QG1 VAL 41 - HA LEU 31 20.000% * 0.0293% (0.25 1.0 1.00 0.02 0.02) = 0.029% Peak 228 (0.00, 3.61, 58.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.83, residual support = 199.6: * T QD1 LEU 31 - HA LEU 31 100.000% *100.0000% (1.00 10.00 4.83 199.57) = 100.000% kept Peak 229 (0.07, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 0.953, support = 5.41, residual support = 187.1: * T QD2 LEU 31 - HA LEU 31 25.000% * 93.7348% (1.00 10.00 5.74 199.57) = 93.735% kept T QG2 VAL 43 - HA LEU 31 25.000% * 6.1551% (0.25 10.00 0.53 0.85) = 6.155% kept QG2 VAL 83 - HA LEU 31 25.000% * 0.0681% (0.73 1.00 0.02 0.02) = 0.068% QD1 ILE 89 - HA LEU 31 25.000% * 0.0420% (0.45 1.00 0.02 0.02) = 0.042% Peak 230 (3.61, 1.33, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.0, residual support = 199.6: * O T HA LEU 31 - HB2 LEU 31 100.000% *100.0000% (1.00 10.0 10.00 6.00 199.57) = 100.000% kept Peak 231 (1.33, 1.33, 40.94 ppm): 1 diagonal assignment: * HB2 LEU 31 - HB2 LEU 31 (1.00) kept Peak 232 (1.12, 1.33, 40.94 ppm): 8 chemical-shift based assignments, quality = 0.992, support = 5.95, residual support = 198.0: * O T HB3 LEU 31 - HB2 LEU 31 12.500% * 99.2390% (1.00 10.0 10.00 6.00 199.57) = 99.239% kept HG13 ILE 119 - HB2 LEU 31 12.500% * 0.5378% (1.00 1.0 1.00 0.11 0.02) = 0.538% QB ALA 20 - HB2 LEU 31 12.500% * 0.0642% (0.65 1.0 1.00 0.02 0.02) = 0.064% HD3 LYS+ 112 - HB2 LEU 31 12.500% * 0.0562% (0.57 1.0 1.00 0.02 0.51) = 0.056% QG1 VAL 24 - HB2 LEU 31 12.500% * 0.0445% (0.45 1.0 1.00 0.02 0.02) = 0.044% HG2 LYS+ 121 - HB2 LEU 31 12.500% * 0.0276% (0.28 1.0 1.00 0.02 0.02) = 0.028% QG1 VAL 107 - HB2 LEU 31 12.500% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.017% QG2 VAL 107 - HB2 LEU 31 12.500% * 0.0134% (0.14 1.0 1.00 0.02 0.02) = 0.013% Peak 233 (0.79, 1.33, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.804, support = 5.29, residual support = 187.9: * O T HG LEU 31 - HB2 LEU 31 20.000% * 94.1437% (0.80 10.0 10.00 5.58 199.57) = 94.144% kept QD1 ILE 56 - HB2 LEU 31 20.000% * 4.0615% (1.00 1.0 1.00 0.69 0.10) = 4.062% kept HG3 LYS+ 121 - HB2 LEU 31 20.000% * 1.6569% (0.57 1.0 1.00 0.50 0.02) = 1.657% kept QD2 LEU 73 - HB2 LEU 31 20.000% * 0.1085% (0.92 1.0 1.00 0.02 0.50) = 0.109% QG1 VAL 41 - HB2 LEU 31 20.000% * 0.0293% (0.25 1.0 1.00 0.02 0.02) = 0.029% Peak 234 (0.00, 1.33, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.76, residual support = 199.6: * O T QD1 LEU 31 - HB2 LEU 31 100.000% *100.0000% (1.00 10.0 10.00 4.76 199.57) = 100.000% kept Peak 235 (0.07, 1.33, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.948, support = 5.33, residual support = 186.4: * O T QD2 LEU 31 - HB2 LEU 31 25.000% * 93.3712% (1.00 10.0 10.00 5.68 199.57) = 93.371% kept T QG2 VAL 43 - HB2 LEU 31 25.000% * 5.8552% (0.25 1.0 10.00 0.50 0.85) = 5.855% kept QD1 ILE 89 - HB2 LEU 31 25.000% * 0.7059% (0.45 1.0 1.00 0.34 0.02) = 0.706% QG2 VAL 83 - HB2 LEU 31 25.000% * 0.0678% (0.73 1.0 1.00 0.02 0.02) = 0.068% Peak 236 (3.61, 1.12, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.0, residual support = 199.6: * O T HA LEU 31 - HB3 LEU 31 100.000% *100.0000% (1.00 10.0 10.00 6.00 199.57) = 100.000% kept Peak 237 (1.33, 1.12, 40.94 ppm): 12 chemical-shift based assignments, quality = 0.984, support = 5.83, residual support = 193.8: * O T HB2 LEU 31 - HB3 LEU 31 8.333% * 97.1052% (1.00 10.0 10.00 6.00 199.57) = 97.105% kept HB3 LEU 80 - HB3 LEU 31 8.333% * 1.2998% (0.97 1.0 1.00 0.28 3.35) = 1.300% kept HG2 LYS+ 111 - HB3 LEU 31 8.333% * 0.7059% (0.99 1.0 1.00 0.15 0.02) = 0.706% QB ALA 84 - HB3 LEU 31 8.333% * 0.3858% (0.41 1.0 1.00 0.19 0.47) = 0.386% HB2 LEU 63 - HB3 LEU 31 8.333% * 0.0871% (0.90 1.0 1.00 0.02 0.02) = 0.087% HG2 LYS+ 99 - HB3 LEU 31 8.333% * 0.0811% (0.84 1.0 1.00 0.02 0.02) = 0.081% HB3 ASP- 44 - HB3 LEU 31 8.333% * 0.0778% (0.80 1.0 1.00 0.02 0.24) = 0.078% HG2 LYS+ 38 - HB3 LEU 31 8.333% * 0.0705% (0.73 1.0 1.00 0.02 0.02) = 0.071% QB ALA 124 - HB3 LEU 31 8.333% * 0.0628% (0.65 1.0 1.00 0.02 0.02) = 0.063% HG LEU 98 - HB3 LEU 31 8.333% * 0.0511% (0.53 1.0 1.00 0.02 0.02) = 0.051% QB ALA 88 - HB3 LEU 31 8.333% * 0.0364% (0.38 1.0 1.00 0.02 0.14) = 0.036% HB3 PRO 93 - HB3 LEU 31 8.333% * 0.0364% (0.38 1.0 1.00 0.02 0.02) = 0.036% Peak 238 (1.12, 1.12, 40.94 ppm): 1 diagonal assignment: * HB3 LEU 31 - HB3 LEU 31 (1.00) kept Peak 239 (0.79, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.767, support = 4.65, residual support = 162.0: * O T HG LEU 31 - HB3 LEU 31 20.000% * 81.1908% (0.80 10.0 10.00 5.60 199.57) = 81.191% kept T HG3 LYS+ 121 - HB3 LEU 31 20.000% * 14.2893% (0.57 1.0 10.00 0.50 0.02) = 14.289% kept QD1 ILE 56 - HB3 LEU 31 20.000% * 3.5586% (1.00 1.0 1.00 0.70 0.10) = 3.559% kept T QD2 LEU 73 - HB3 LEU 31 20.000% * 0.9360% (0.92 1.0 10.00 0.02 0.50) = 0.936% QG1 VAL 41 - HB3 LEU 31 20.000% * 0.0253% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 240 (0.00, 1.12, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.8, residual support = 199.6: * O T QD1 LEU 31 - HB3 LEU 31 100.000% *100.0000% (1.00 10.0 10.00 4.80 199.57) = 100.000% kept Peak 241 (0.07, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.953, support = 5.38, residual support = 187.3: * O T QD2 LEU 31 - HB3 LEU 31 25.000% * 93.8047% (1.00 10.0 10.00 5.70 199.57) = 93.805% kept T QG2 VAL 43 - HB3 LEU 31 25.000% * 6.0852% (0.25 1.0 10.00 0.52 0.85) = 6.085% kept QG2 VAL 83 - HB3 LEU 31 25.000% * 0.0681% (0.73 1.0 1.00 0.02 0.02) = 0.068% QD1 ILE 89 - HB3 LEU 31 25.000% * 0.0421% (0.45 1.0 1.00 0.02 0.02) = 0.042% Peak 242 (3.61, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.64, residual support = 199.6: * O T HA LEU 31 - HG LEU 31 100.000% *100.0000% (0.80 10.0 10.00 5.64 199.57) = 100.000% kept Peak 243 (1.33, 0.79, 27.16 ppm): 12 chemical-shift based assignments, quality = 0.793, support = 5.42, residual support = 193.6: * O T HB2 LEU 31 - HG LEU 31 8.333% * 97.0221% (0.80 10.0 10.00 5.58 199.57) = 97.022% kept HG2 LYS+ 111 - HG LEU 31 8.333% * 1.0740% (0.79 1.0 1.00 0.22 0.02) = 1.074% kept HB2 LEU 63 - HG LEU 31 8.333% * 1.0091% (0.72 1.0 1.00 0.23 0.02) = 1.009% kept QB ALA 84 - HG LEU 31 8.333% * 0.3854% (0.33 1.0 1.00 0.19 0.47) = 0.385% HB3 LEU 80 - HG LEU 31 8.333% * 0.0936% (0.77 1.0 1.00 0.02 3.35) = 0.094% HG2 LYS+ 99 - HG LEU 31 8.333% * 0.0810% (0.67 1.0 1.00 0.02 0.02) = 0.081% HB3 ASP- 44 - HG LEU 31 8.333% * 0.0777% (0.64 1.0 1.00 0.02 0.24) = 0.078% HG2 LYS+ 38 - HG LEU 31 8.333% * 0.0705% (0.58 1.0 1.00 0.02 0.02) = 0.070% QB ALA 124 - HG LEU 31 8.333% * 0.0628% (0.52 1.0 1.00 0.02 0.02) = 0.063% HG LEU 98 - HG LEU 31 8.333% * 0.0510% (0.42 1.0 1.00 0.02 0.02) = 0.051% QB ALA 88 - HG LEU 31 8.333% * 0.0364% (0.30 1.0 1.00 0.02 0.14) = 0.036% HB3 PRO 93 - HG LEU 31 8.333% * 0.0364% (0.30 1.0 1.00 0.02 0.02) = 0.036% Peak 244 (1.12, 0.79, 27.16 ppm): 8 chemical-shift based assignments, quality = 0.785, support = 5.42, residual support = 192.6: * O T HB3 LEU 31 - HG LEU 31 12.500% * 96.4912% (0.80 10.0 10.00 5.60 199.57) = 96.491% kept HD3 LYS+ 112 - HG LEU 31 12.500% * 1.4527% (0.45 1.0 1.00 0.53 0.51) = 1.453% kept QB ALA 20 - HG LEU 31 12.500% * 1.1918% (0.52 1.0 1.00 0.38 0.02) = 1.192% kept HG13 ILE 119 - HG LEU 31 12.500% * 0.5229% (0.80 1.0 1.00 0.11 0.02) = 0.523% T HG2 LYS+ 121 - HG LEU 31 12.500% * 0.2683% (0.22 1.0 10.00 0.02 0.02) = 0.268% QG1 VAL 24 - HG LEU 31 12.500% * 0.0433% (0.36 1.0 1.00 0.02 0.02) = 0.043% QG1 VAL 107 - HG LEU 31 12.500% * 0.0169% (0.14 1.0 1.00 0.02 0.02) = 0.017% QG2 VAL 107 - HG LEU 31 12.500% * 0.0131% (0.11 1.0 1.00 0.02 0.02) = 0.013% Peak 245 (0.79, 0.79, 27.16 ppm): 1 diagonal assignment: * HG LEU 31 - HG LEU 31 (0.64) kept Peak 246 (0.00, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 4.57, residual support = 199.6: * O T QD1 LEU 31 - HG LEU 31 100.000% *100.0000% (0.80 10.0 10.00 4.57 199.57) = 100.000% kept Peak 247 (0.07, 0.79, 27.16 ppm): 4 chemical-shift based assignments, quality = 0.768, support = 5.18, residual support = 188.7: * O T QD2 LEU 31 - HG LEU 31 25.000% * 94.5174% (0.80 10.0 10.00 5.46 199.57) = 94.517% kept T QG2 VAL 43 - HG LEU 31 25.000% * 5.3716% (0.20 1.0 10.00 0.46 0.85) = 5.372% kept QG2 VAL 83 - HG LEU 31 25.000% * 0.0686% (0.58 1.0 1.00 0.02 0.02) = 0.069% QD1 ILE 89 - HG LEU 31 25.000% * 0.0424% (0.36 1.0 1.00 0.02 0.02) = 0.042% Peak 248 (3.61, 0.00, 23.44 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.83, residual support = 199.6: * T HA LEU 31 - QD1 LEU 31 100.000% *100.0000% (1.00 10.00 4.83 199.57) = 100.000% kept Peak 249 (1.33, 0.00, 23.44 ppm): 12 chemical-shift based assignments, quality = 0.978, support = 4.64, residual support = 193.9: * O T HB2 LEU 31 - QD1 LEU 31 8.333% * 97.1512% (1.00 10.0 10.00 4.76 199.57) = 97.151% kept QB ALA 88 - QD1 LEU 31 8.333% * 1.8058% (0.38 1.0 1.00 0.99 0.14) = 1.806% kept QB ALA 84 - QD1 LEU 31 8.333% * 0.3860% (0.41 1.0 1.00 0.19 0.47) = 0.386% HG2 LYS+ 111 - QD1 LEU 31 8.333% * 0.0963% (0.99 1.0 1.00 0.02 0.02) = 0.096% HB3 LEU 80 - QD1 LEU 31 8.333% * 0.0938% (0.97 1.0 1.00 0.02 3.35) = 0.094% HB2 LEU 63 - QD1 LEU 31 8.333% * 0.0871% (0.90 1.0 1.00 0.02 0.02) = 0.087% HG2 LYS+ 99 - QD1 LEU 31 8.333% * 0.0811% (0.84 1.0 1.00 0.02 0.02) = 0.081% HB3 ASP- 44 - QD1 LEU 31 8.333% * 0.0778% (0.80 1.0 1.00 0.02 0.24) = 0.078% HG2 LYS+ 38 - QD1 LEU 31 8.333% * 0.0705% (0.73 1.0 1.00 0.02 0.02) = 0.071% QB ALA 124 - QD1 LEU 31 8.333% * 0.0628% (0.65 1.0 1.00 0.02 0.02) = 0.063% HG LEU 98 - QD1 LEU 31 8.333% * 0.0511% (0.53 1.0 1.00 0.02 0.02) = 0.051% HB3 PRO 93 - QD1 LEU 31 8.333% * 0.0365% (0.38 1.0 1.00 0.02 0.02) = 0.036% Peak 250 (1.12, 0.00, 23.44 ppm): 8 chemical-shift based assignments, quality = 0.992, support = 4.76, residual support = 198.0: * O T HB3 LEU 31 - QD1 LEU 31 12.500% * 99.2390% (1.00 10.0 10.00 4.80 199.57) = 99.239% kept HG13 ILE 119 - QD1 LEU 31 12.500% * 0.5378% (1.00 1.0 1.00 0.11 0.02) = 0.538% QB ALA 20 - QD1 LEU 31 12.500% * 0.0642% (0.65 1.0 1.00 0.02 0.02) = 0.064% HD3 LYS+ 112 - QD1 LEU 31 12.500% * 0.0562% (0.57 1.0 1.00 0.02 0.51) = 0.056% QG1 VAL 24 - QD1 LEU 31 12.500% * 0.0445% (0.45 1.0 1.00 0.02 0.02) = 0.044% HG2 LYS+ 121 - QD1 LEU 31 12.500% * 0.0276% (0.28 1.0 1.00 0.02 0.02) = 0.028% QG1 VAL 107 - QD1 LEU 31 12.500% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.017% QG2 VAL 107 - QD1 LEU 31 12.500% * 0.0134% (0.14 1.0 1.00 0.02 0.02) = 0.013% Peak 251 (0.79, 0.00, 23.44 ppm): 5 chemical-shift based assignments, quality = 0.808, support = 4.28, residual support = 183.5: * O T HG LEU 31 - QD1 LEU 31 20.000% * 91.9272% (0.80 10.0 10.00 4.57 199.57) = 91.927% kept QD1 ILE 56 - QD1 LEU 31 20.000% * 6.3203% (1.00 1.0 1.00 1.10 0.10) = 6.320% kept HG3 LYS+ 121 - QD1 LEU 31 20.000% * 1.6179% (0.57 1.0 1.00 0.50 0.02) = 1.618% kept QD2 LEU 73 - QD1 LEU 31 20.000% * 0.1060% (0.92 1.0 1.00 0.02 0.50) = 0.106% QG1 VAL 41 - QD1 LEU 31 20.000% * 0.0286% (0.25 1.0 1.00 0.02 0.02) = 0.029% Peak 252 (0.00, 0.00, 23.44 ppm): 1 diagonal assignment: * QD1 LEU 31 - QD1 LEU 31 (1.00) kept Peak 253 (0.07, 0.00, 23.44 ppm): 4 chemical-shift based assignments, quality = 0.987, support = 4.48, residual support = 196.3: * O T QD2 LEU 31 - QD1 LEU 31 25.000% * 98.3650% (1.00 10.0 10.00 4.56 199.57) = 98.365% kept T QG2 VAL 43 - QD1 LEU 31 25.000% * 1.5195% (0.25 1.0 10.00 0.12 0.85) = 1.519% kept QG2 VAL 83 - QD1 LEU 31 25.000% * 0.0714% (0.73 1.0 1.00 0.02 0.02) = 0.071% QD1 ILE 89 - QD1 LEU 31 25.000% * 0.0441% (0.45 1.0 1.00 0.02 0.02) = 0.044% Peak 254 (3.61, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.999, support = 5.73, residual support = 199.4: * T HA LEU 31 - QD2 LEU 31 50.000% * 99.9324% (1.00 10.00 5.74 199.57) = 99.932% kept T HA LEU 31 - QG2 VAL 43 50.000% * 0.0676% (0.07 10.00 0.02 0.85) = 0.068% Peak 255 (1.33, 0.07, 21.81 ppm): 24 chemical-shift based assignments, quality = 0.866, support = 4.57, residual support = 148.9: * O T HB2 LEU 31 - QD2 LEU 31 4.167% * 74.5374% (1.00 10.0 10.00 5.68 199.57) = 74.537% kept T QB ALA 84 - QD2 LEU 31 4.167% * 20.2215% (0.41 1.0 10.00 1.32 0.47) = 20.221% kept HB3 ASP- 44 - QD2 LEU 31 4.167% * 4.6802% (0.80 1.0 1.00 1.57 0.24) = 4.680% kept HG2 LYS+ 111 - QD2 LEU 31 4.167% * 0.0739% (0.99 1.0 1.00 0.02 0.02) = 0.074% HB3 LEU 80 - QD2 LEU 31 4.167% * 0.0719% (0.97 1.0 1.00 0.02 3.35) = 0.072% HB2 LEU 63 - QD2 LEU 31 4.167% * 0.0668% (0.90 1.0 1.00 0.02 0.02) = 0.067% HG2 LYS+ 99 - QD2 LEU 31 4.167% * 0.0623% (0.84 1.0 1.00 0.02 0.02) = 0.062% HG2 LYS+ 38 - QD2 LEU 31 4.167% * 0.0541% (0.73 1.0 1.00 0.02 0.02) = 0.054% T HB2 LEU 31 - QG2 VAL 43 4.167% * 0.0504% (0.07 1.0 10.00 0.02 0.85) = 0.050% QB ALA 124 - QD2 LEU 31 4.167% * 0.0482% (0.65 1.0 1.00 0.02 0.02) = 0.048% HG LEU 98 - QD2 LEU 31 4.167% * 0.0392% (0.53 1.0 1.00 0.02 0.02) = 0.039% QB ALA 88 - QD2 LEU 31 4.167% * 0.0280% (0.38 1.0 1.00 0.02 0.14) = 0.028% HB3 PRO 93 - QD2 LEU 31 4.167% * 0.0280% (0.38 1.0 1.00 0.02 0.02) = 0.028% HG2 LYS+ 111 - QG2 VAL 43 4.167% * 0.0050% (0.07 1.0 1.00 0.02 0.02) = 0.005% HB3 LEU 80 - QG2 VAL 43 4.167% * 0.0049% (0.07 1.0 1.00 0.02 0.02) = 0.005% HB2 LEU 63 - QG2 VAL 43 4.167% * 0.0045% (0.06 1.0 1.00 0.02 0.02) = 0.005% HG2 LYS+ 99 - QG2 VAL 43 4.167% * 0.0042% (0.06 1.0 1.00 0.02 0.02) = 0.004% HB3 ASP- 44 - QG2 VAL 43 4.167% * 0.0040% (0.05 1.0 1.00 0.02 13.02) = 0.004% HG2 LYS+ 38 - QG2 VAL 43 4.167% * 0.0037% (0.05 1.0 1.00 0.02 0.02) = 0.004% QB ALA 124 - QG2 VAL 43 4.167% * 0.0033% (0.04 1.0 1.00 0.02 0.02) = 0.003% HG LEU 98 - QG2 VAL 43 4.167% * 0.0027% (0.04 1.0 1.00 0.02 0.02) = 0.003% QB ALA 84 - QG2 VAL 43 4.167% * 0.0021% (0.03 1.0 1.00 0.02 0.02) = 0.002% QB ALA 88 - QG2 VAL 43 4.167% * 0.0019% (0.03 1.0 1.00 0.02 0.02) = 0.002% HB3 PRO 93 - QG2 VAL 43 4.167% * 0.0019% (0.03 1.0 1.00 0.02 0.02) = 0.002% Peak 256 (1.12, 0.07, 21.81 ppm): 16 chemical-shift based assignments, quality = 0.992, support = 5.66, residual support = 197.9: * O T HB3 LEU 31 - QD2 LEU 31 6.250% * 99.1507% (1.00 10.0 10.00 5.70 199.57) = 99.151% kept HG13 ILE 119 - QD2 LEU 31 6.250% * 0.5373% (1.00 1.0 1.00 0.11 0.02) = 0.537% T HB3 LEU 31 - QG2 VAL 43 6.250% * 0.0671% (0.07 1.0 10.00 0.02 0.85) = 0.067% QB ALA 20 - QD2 LEU 31 6.250% * 0.0641% (0.65 1.0 1.00 0.02 0.02) = 0.064% HD3 LYS+ 112 - QD2 LEU 31 6.250% * 0.0561% (0.57 1.0 1.00 0.02 0.51) = 0.056% QG1 VAL 24 - QD2 LEU 31 6.250% * 0.0445% (0.45 1.0 1.00 0.02 0.02) = 0.044% HG2 LYS+ 121 - QD2 LEU 31 6.250% * 0.0276% (0.28 1.0 1.00 0.02 0.02) = 0.028% QG1 VAL 107 - QD2 LEU 31 6.250% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.017% QG2 VAL 107 - QD2 LEU 31 6.250% * 0.0134% (0.14 1.0 1.00 0.02 0.02) = 0.013% HG13 ILE 119 - QG2 VAL 43 6.250% * 0.0067% (0.07 1.0 1.00 0.02 0.02) = 0.007% QB ALA 20 - QG2 VAL 43 6.250% * 0.0043% (0.04 1.0 1.00 0.02 0.02) = 0.004% HD3 LYS+ 112 - QG2 VAL 43 6.250% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.004% QG1 VAL 24 - QG2 VAL 43 6.250% * 0.0030% (0.03 1.0 1.00 0.02 0.02) = 0.003% HG2 LYS+ 121 - QG2 VAL 43 6.250% * 0.0019% (0.02 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 107 - QG2 VAL 43 6.250% * 0.0012% (0.01 1.0 1.00 0.02 1.66) = 0.001% QG2 VAL 107 - QG2 VAL 43 6.250% * 0.0009% (0.01 1.0 1.00 0.02 1.66) = 0.001% Peak 257 (0.79, 0.07, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.796, support = 5.0, residual support = 181.0: * O T HG LEU 31 - QD2 LEU 31 10.000% * 90.6823% (0.80 10.0 10.00 5.46 199.57) = 90.682% kept QD1 ILE 56 - QD2 LEU 31 10.000% * 3.2352% (1.00 1.0 1.00 0.57 0.10) = 3.235% kept QD2 LEU 73 - QD2 LEU 31 10.000% * 3.0182% (0.92 1.0 1.00 0.58 0.50) = 3.018% kept HG3 LYS+ 121 - QD2 LEU 31 10.000% * 1.5960% (0.57 1.0 1.00 0.50 0.02) = 1.596% kept T HG LEU 31 - QG2 VAL 43 10.000% * 1.3988% (0.05 1.0 10.00 0.46 0.85) = 1.399% kept QG1 VAL 41 - QD2 LEU 31 10.000% * 0.0282% (0.25 1.0 1.00 0.02 0.02) = 0.028% QG1 VAL 41 - QG2 VAL 43 10.000% * 0.0222% (0.02 1.0 1.00 0.23 1.51) = 0.022% QD1 ILE 56 - QG2 VAL 43 10.000% * 0.0076% (0.07 1.0 1.00 0.02 0.02) = 0.008% QD2 LEU 73 - QG2 VAL 43 10.000% * 0.0071% (0.06 1.0 1.00 0.02 3.03) = 0.007% HG3 LYS+ 121 - QG2 VAL 43 10.000% * 0.0043% (0.04 1.0 1.00 0.02 0.02) = 0.004% Peak 258 (0.00, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.999, support = 4.55, residual support = 199.4: * O T QD1 LEU 31 - QD2 LEU 31 50.000% * 99.9324% (1.00 10.0 10.00 4.56 199.57) = 99.932% kept T QD1 LEU 31 - QG2 VAL 43 50.000% * 0.0676% (0.07 1.0 10.00 0.02 0.85) = 0.068% Peak 259 (0.07, 0.07, 21.81 ppm): 2 diagonal assignments: * QD2 LEU 31 - QD2 LEU 31 (1.00) kept QG2 VAL 43 - QG2 VAL 43 (0.02) kept Peak 260 (4.00, 4.00, 59.42 ppm): 3 diagonal assignments: HA LYS+ 33 - HA LYS+ 33 (0.54) kept * HA GLN 32 - HA GLN 32 (0.47) kept HA GLU- 29 - HA GLU- 29 (0.40) kept Peak 261 (2.11, 4.00, 59.42 ppm): 21 chemical-shift based assignments, quality = 0.684, support = 3.52, residual support = 26.9: T QB GLN 32 - HA LYS+ 33 4.762% * 48.8446% (0.71 1.0 10.00 3.97 20.15) = 48.845% kept * O T QB GLN 32 - HA GLN 32 4.762% * 47.4649% (0.69 10.0 10.00 3.32 35.89) = 47.465% kept T QB GLN 32 - HA GLU- 29 4.762% * 2.8221% (0.45 1.0 10.00 0.18 0.02) = 2.822% kept T HG2 PRO 58 - HA LYS+ 33 4.762% * 0.0967% (0.14 1.0 10.00 0.02 0.02) = 0.097% T HG3 PRO 52 - HA LYS+ 33 4.762% * 0.0967% (0.14 1.0 10.00 0.02 0.02) = 0.097% T HG2 PRO 58 - HA GLN 32 4.762% * 0.0939% (0.14 1.0 10.00 0.02 0.67) = 0.094% T HG3 PRO 52 - HA GLN 32 4.762% * 0.0939% (0.14 1.0 10.00 0.02 0.02) = 0.094% T HG3 PRO 52 - HA GLU- 29 4.762% * 0.0611% (0.09 1.0 10.00 0.02 0.02) = 0.061% T HG2 PRO 58 - HA GLU- 29 4.762% * 0.0611% (0.09 1.0 10.00 0.02 0.02) = 0.061% HB VAL 24 - HA LYS+ 33 4.762% * 0.0484% (0.70 1.0 1.00 0.02 0.02) = 0.048% HB VAL 24 - HA GLN 32 4.762% * 0.0470% (0.68 1.0 1.00 0.02 0.02) = 0.047% HB2 PRO 68 - HA LYS+ 33 4.762% * 0.0451% (0.65 1.0 1.00 0.02 0.02) = 0.045% HB2 PRO 68 - HA GLN 32 4.762% * 0.0438% (0.63 1.0 1.00 0.02 0.02) = 0.044% HG3 GLU- 100 - HA LYS+ 33 4.762% * 0.0391% (0.57 1.0 1.00 0.02 0.02) = 0.039% HG3 GLU- 100 - HA GLN 32 4.762% * 0.0380% (0.55 1.0 1.00 0.02 0.02) = 0.038% HB VAL 24 - HA GLU- 29 4.762% * 0.0306% (0.44 1.0 1.00 0.02 0.02) = 0.031% HB2 PRO 68 - HA GLU- 29 4.762% * 0.0285% (0.41 1.0 1.00 0.02 0.02) = 0.029% HG3 GLU- 100 - HA GLU- 29 4.762% * 0.0247% (0.36 1.0 1.00 0.02 0.02) = 0.025% HB2 GLU- 14 - HA LYS+ 33 4.762% * 0.0075% (0.11 1.0 1.00 0.02 0.02) = 0.008% HB2 GLU- 14 - HA GLN 32 4.762% * 0.0073% (0.11 1.0 1.00 0.02 0.02) = 0.007% HB2 GLU- 14 - HA GLU- 29 4.762% * 0.0048% (0.07 1.0 1.00 0.02 0.02) = 0.005% Peak 262 (2.39, 4.00, 59.42 ppm): 21 chemical-shift based assignments, quality = 0.682, support = 3.35, residual support = 26.0: T QG GLN 32 - HA LYS+ 33 4.762% * 47.1570% (0.71 1.0 10.00 3.91 20.15) = 47.157% kept * O T QG GLN 32 - HA GLN 32 4.762% * 45.8250% (0.69 10.0 10.00 3.21 35.89) = 45.825% kept T QG GLN 32 - HA GLU- 29 4.762% * 2.7246% (0.45 1.0 10.00 0.18 0.02) = 2.725% kept QG GLU- 79 - HA LYS+ 33 4.762% * 1.9174% (0.61 1.0 1.00 0.94 0.11) = 1.917% kept QG GLU- 79 - HA GLN 32 4.762% * 1.7181% (0.60 1.0 1.00 0.86 1.11) = 1.718% kept T HB2 GLU- 100 - HA LYS+ 33 4.762% * 0.1311% (0.20 1.0 10.00 0.02 0.02) = 0.131% T HB2 GLU- 100 - HA GLN 32 4.762% * 0.1274% (0.19 1.0 10.00 0.02 0.02) = 0.127% T HB2 GLN 116 - HA LYS+ 33 4.762% * 0.0933% (0.14 1.0 10.00 0.02 0.02) = 0.093% T HB2 GLU- 100 - HA GLU- 29 4.762% * 0.0829% (0.12 1.0 10.00 0.02 0.02) = 0.083% T HB2 GLN 116 - HA GLU- 29 4.762% * 0.0590% (0.09 1.0 10.00 0.02 0.02) = 0.059% HB VAL 107 - HA LYS+ 33 4.762% * 0.0286% (0.43 1.0 1.00 0.02 0.02) = 0.029% HB VAL 107 - HA GLN 32 4.762% * 0.0278% (0.42 1.0 1.00 0.02 0.02) = 0.028% QG GLU- 79 - HA GLU- 29 4.762% * 0.0259% (0.39 1.0 1.00 0.02 0.02) = 0.026% HB VAL 107 - HA GLU- 29 4.762% * 0.0181% (0.27 1.0 1.00 0.02 0.02) = 0.018% QE LYS+ 112 - HA LYS+ 33 4.762% * 0.0105% (0.16 1.0 1.00 0.02 0.02) = 0.010% HB3 PHE 45 - HA LYS+ 33 4.762% * 0.0105% (0.16 1.0 1.00 0.02 0.02) = 0.010% QE LYS+ 112 - HA GLN 32 4.762% * 0.0102% (0.15 1.0 1.00 0.02 0.02) = 0.010% HB3 PHE 45 - HA GLN 32 4.762% * 0.0102% (0.15 1.0 1.00 0.02 0.02) = 0.010% HB2 GLN 116 - HA GLN 32 4.762% * 0.0091% (0.14 1.0 1.00 0.02 0.02) = 0.009% HB3 PHE 45 - HA GLU- 29 4.762% * 0.0066% (0.10 1.0 1.00 0.02 0.02) = 0.007% QE LYS+ 112 - HA GLU- 29 4.762% * 0.0066% (0.10 1.0 1.00 0.02 0.02) = 0.007% Peak 263 (4.00, 2.11, 27.95 ppm): 10 chemical-shift based assignments, quality = 0.713, support = 3.5, residual support = 26.4: T HA LYS+ 33 - QB GLN 32 10.000% * 50.3144% (0.76 1.0 10.00 3.97 20.15) = 50.314% kept * O T HA GLN 32 - QB GLN 32 10.000% * 45.2239% (0.69 10.0 10.00 3.32 35.89) = 45.224% kept T HD2 PRO 52 - QB GLN 32 10.000% * 3.5793% (0.49 1.0 10.00 0.22 0.02) = 3.579% kept T HA GLU- 29 - QB GLN 32 10.000% * 0.5904% (0.90 1.0 10.00 0.02 0.02) = 0.590% HB2 SER 82 - QB GLN 32 10.000% * 0.0635% (0.97 1.0 1.00 0.02 0.02) = 0.064% HA VAL 18 - QB GLN 32 10.000% * 0.0608% (0.92 1.0 1.00 0.02 0.02) = 0.061% HA SER 48 - QB GLN 32 10.000% * 0.0608% (0.92 1.0 1.00 0.02 0.02) = 0.061% HA ALA 88 - QB GLN 32 10.000% * 0.0478% (0.73 1.0 1.00 0.02 0.02) = 0.048% HA GLN 116 - QB GLN 32 10.000% * 0.0295% (0.45 1.0 1.00 0.02 0.02) = 0.030% HA VAL 70 - QB GLN 32 10.000% * 0.0295% (0.45 1.0 1.00 0.02 0.02) = 0.030% Peak 264 (2.11, 2.11, 27.95 ppm): 1 diagonal assignment: * QB GLN 32 - QB GLN 32 (1.00) kept Peak 265 (2.39, 2.11, 27.95 ppm): 7 chemical-shift based assignments, quality = 0.993, support = 2.79, residual support = 34.5: * O T QG GLN 32 - QB GLN 32 14.286% * 96.0339% (1.00 10.0 10.00 2.86 35.89) = 96.034% kept QG GLU- 79 - QB GLN 32 14.286% * 3.8194% (0.87 1.0 1.00 0.92 1.11) = 3.819% kept HB VAL 107 - QB GLN 32 14.286% * 0.0582% (0.61 1.0 1.00 0.02 0.02) = 0.058% HB2 GLU- 100 - QB GLN 32 14.286% * 0.0267% (0.28 1.0 1.00 0.02 0.02) = 0.027% QE LYS+ 112 - QB GLN 32 14.286% * 0.0214% (0.22 1.0 1.00 0.02 0.02) = 0.021% HB3 PHE 45 - QB GLN 32 14.286% * 0.0214% (0.22 1.0 1.00 0.02 0.02) = 0.021% HB2 GLN 116 - QB GLN 32 14.286% * 0.0190% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 266 (4.00, 2.39, 33.78 ppm): 10 chemical-shift based assignments, quality = 0.719, support = 3.54, residual support = 27.3: T HA LYS+ 33 - QG GLN 32 10.000% * 52.0216% (0.76 1.0 10.00 3.91 20.15) = 52.022% kept * O T HA GLN 32 - QG GLN 32 10.000% * 46.7583% (0.69 10.0 10.00 3.21 35.89) = 46.758% kept T HA GLU- 29 - QG GLN 32 10.000% * 0.6105% (0.90 1.0 10.00 0.02 0.02) = 0.610% T HA GLN 116 - QG GLN 32 10.000% * 0.3052% (0.45 1.0 10.00 0.02 0.02) = 0.305% HB2 SER 82 - QG GLN 32 10.000% * 0.0657% (0.97 1.0 1.00 0.02 0.02) = 0.066% HA SER 48 - QG GLN 32 10.000% * 0.0628% (0.92 1.0 1.00 0.02 0.02) = 0.063% HA VAL 18 - QG GLN 32 10.000% * 0.0628% (0.92 1.0 1.00 0.02 0.02) = 0.063% HA ALA 88 - QG GLN 32 10.000% * 0.0494% (0.73 1.0 1.00 0.02 0.02) = 0.049% HD2 PRO 52 - QG GLN 32 10.000% * 0.0331% (0.49 1.0 1.00 0.02 0.02) = 0.033% HA VAL 70 - QG GLN 32 10.000% * 0.0305% (0.45 1.0 1.00 0.02 0.02) = 0.031% Peak 267 (2.11, 2.39, 33.78 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 2.86, residual support = 35.8: * O T QB GLN 32 - QG GLN 32 14.286% * 99.6746% (1.00 10.0 10.00 2.86 35.89) = 99.675% kept HB VAL 24 - QG GLN 32 14.286% * 0.0988% (0.99 1.0 1.00 0.02 0.02) = 0.099% HB2 PRO 68 - QG GLN 32 14.286% * 0.0920% (0.92 1.0 1.00 0.02 0.02) = 0.092% HG3 GLU- 100 - QG GLN 32 14.286% * 0.0798% (0.80 1.0 1.00 0.02 0.02) = 0.080% HG2 PRO 58 - QG GLN 32 14.286% * 0.0197% (0.20 1.0 1.00 0.02 0.67) = 0.020% HG3 PRO 52 - QG GLN 32 14.286% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% HB2 GLU- 14 - QG GLN 32 14.286% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 268 (2.39, 2.39, 33.78 ppm): 1 diagonal assignment: * QG GLN 32 - QG GLN 32 (1.00) kept Peak 269 (4.01, 4.01, 59.34 ppm): 3 diagonal assignments: * HA LYS+ 33 - HA LYS+ 33 (1.00) kept HA GLU- 29 - HA GLU- 29 (0.27) kept HA GLN 32 - HA GLN 32 (0.07) kept Peak 270 (1.86, 4.01, 59.34 ppm): 42 chemical-shift based assignments, quality = 0.781, support = 5.44, residual support = 85.9: * O T QB LYS+ 33 - HA LYS+ 33 2.381% * 71.3267% (1.00 10.0 10.00 6.21 114.82) = 71.327% kept T QB LYS+ 33 - HA GLN 32 2.381% * 18.3432% (0.26 1.0 10.00 4.95 20.15) = 18.343% kept T QB LYS+ 33 - HA GLU- 29 2.381% * 7.0853% (0.28 1.0 10.00 0.71 0.02) = 7.085% kept HB3 GLN 30 - HA GLU- 29 2.381% * 1.1100% (0.07 1.0 1.00 4.47 24.18) = 1.110% kept T QB LYS+ 81 - HA LYS+ 33 2.381% * 0.6884% (0.97 1.0 10.00 0.02 4.87) = 0.688% T QB LYS+ 81 - HA GLU- 29 2.381% * 0.1922% (0.27 1.0 10.00 0.02 0.02) = 0.192% T HB3 PRO 52 - HA LYS+ 33 2.381% * 0.1779% (0.25 1.0 10.00 0.02 0.02) = 0.178% T QB LYS+ 81 - HA GLN 32 2.381% * 0.1770% (0.25 1.0 10.00 0.02 0.02) = 0.177% HB3 GLN 90 - HA LYS+ 33 2.381% * 0.0707% (0.99 1.0 1.00 0.02 0.02) = 0.071% HB3 ASP- 105 - HA LYS+ 33 2.381% * 0.0699% (0.98 1.0 1.00 0.02 0.02) = 0.070% HG2 ARG+ 54 - HA LYS+ 33 2.381% * 0.0688% (0.97 1.0 1.00 0.02 0.25) = 0.069% QB LYS+ 106 - HA LYS+ 33 2.381% * 0.0675% (0.95 1.0 1.00 0.02 0.02) = 0.067% HB ILE 103 - HA LYS+ 33 2.381% * 0.0675% (0.95 1.0 1.00 0.02 0.02) = 0.067% HG3 PRO 68 - HA LYS+ 33 2.381% * 0.0658% (0.92 1.0 1.00 0.02 0.02) = 0.066% T HB3 PRO 52 - HA GLU- 29 2.381% * 0.0497% (0.07 1.0 10.00 0.02 0.02) = 0.050% T HB3 PRO 52 - HA GLN 32 2.381% * 0.0457% (0.06 1.0 10.00 0.02 0.02) = 0.046% HB ILE 56 - HA LYS+ 33 2.381% * 0.0404% (0.57 1.0 1.00 0.02 0.02) = 0.040% HB3 LYS+ 38 - HA LYS+ 33 2.381% * 0.0293% (0.41 1.0 1.00 0.02 0.02) = 0.029% HB3 GLN 90 - HA GLU- 29 2.381% * 0.0197% (0.28 1.0 1.00 0.02 0.02) = 0.020% HB3 ASP- 105 - HA GLU- 29 2.381% * 0.0195% (0.27 1.0 1.00 0.02 0.02) = 0.020% HG2 ARG+ 54 - HA GLU- 29 2.381% * 0.0192% (0.27 1.0 1.00 0.02 0.02) = 0.019% QB LYS+ 106 - HA GLU- 29 2.381% * 0.0188% (0.26 1.0 1.00 0.02 0.02) = 0.019% HB ILE 103 - HA GLU- 29 2.381% * 0.0188% (0.26 1.0 1.00 0.02 0.02) = 0.019% HG3 PRO 68 - HA GLU- 29 2.381% * 0.0184% (0.26 1.0 1.00 0.02 0.02) = 0.018% HB3 GLN 90 - HA GLN 32 2.381% * 0.0182% (0.25 1.0 1.00 0.02 0.02) = 0.018% HB3 ASP- 105 - HA GLN 32 2.381% * 0.0180% (0.25 1.0 1.00 0.02 0.02) = 0.018% HB3 GLN 30 - HA LYS+ 33 2.381% * 0.0178% (0.25 1.0 1.00 0.02 0.02) = 0.018% HG LEU 123 - HA LYS+ 33 2.381% * 0.0178% (0.25 1.0 1.00 0.02 0.02) = 0.018% HG2 ARG+ 54 - HA GLN 32 2.381% * 0.0177% (0.25 1.0 1.00 0.02 0.02) = 0.018% QB LYS+ 106 - HA GLN 32 2.381% * 0.0174% (0.24 1.0 1.00 0.02 0.02) = 0.017% HB ILE 103 - HA GLN 32 2.381% * 0.0174% (0.24 1.0 1.00 0.02 0.02) = 0.017% HG3 PRO 68 - HA GLN 32 2.381% * 0.0169% (0.24 1.0 1.00 0.02 0.02) = 0.017% HB ILE 56 - HA GLU- 29 2.381% * 0.0113% (0.16 1.0 1.00 0.02 0.02) = 0.011% HB2 MET 92 - HA LYS+ 33 2.381% * 0.0110% (0.15 1.0 1.00 0.02 0.02) = 0.011% HB ILE 56 - HA GLN 32 2.381% * 0.0104% (0.15 1.0 1.00 0.02 0.02) = 0.010% HB3 LYS+ 38 - HA GLU- 29 2.381% * 0.0082% (0.11 1.0 1.00 0.02 0.02) = 0.008% HB3 LYS+ 38 - HA GLN 32 2.381% * 0.0075% (0.11 1.0 1.00 0.02 0.02) = 0.008% HG LEU 123 - HA GLU- 29 2.381% * 0.0050% (0.07 1.0 1.00 0.02 0.02) = 0.005% HB3 GLN 30 - HA GLN 32 2.381% * 0.0046% (0.06 1.0 1.00 0.02 0.70) = 0.005% HG LEU 123 - HA GLN 32 2.381% * 0.0046% (0.06 1.0 1.00 0.02 0.02) = 0.005% HB2 MET 92 - HA GLU- 29 2.381% * 0.0031% (0.04 1.0 1.00 0.02 0.02) = 0.003% HB2 MET 92 - HA GLN 32 2.381% * 0.0028% (0.04 1.0 1.00 0.02 0.02) = 0.003% Peak 272 (1.38, 4.01, 59.34 ppm): 45 chemical-shift based assignments, quality = 0.805, support = 4.31, residual support = 77.6: * O T HG3 LYS+ 33 - HA LYS+ 33 2.222% * 64.5750% (1.00 10.0 10.00 5.52 114.82) = 64.575% kept T HG3 LYS+ 33 - HA GLN 32 2.222% * 16.6068% (0.26 1.0 10.00 4.02 20.15) = 16.607% kept T HG3 LYS+ 65 - HA LYS+ 33 2.222% * 10.0271% (0.99 1.0 10.00 0.31 0.95) = 10.027% kept T HG3 LYS+ 33 - HA GLU- 29 2.222% * 6.1705% (0.28 1.0 10.00 0.68 0.02) = 6.171% kept T HG3 LYS+ 102 - HA LYS+ 33 2.222% * 0.6109% (0.95 1.0 10.00 0.02 0.02) = 0.611% T HG3 LYS+ 106 - HA LYS+ 33 2.222% * 0.5171% (0.80 1.0 10.00 0.02 0.02) = 0.517% T HG3 LYS+ 65 - HA GLU- 29 2.222% * 0.1787% (0.28 1.0 10.00 0.02 0.02) = 0.179% T HG3 LYS+ 102 - HA GLU- 29 2.222% * 0.1705% (0.26 1.0 10.00 0.02 0.02) = 0.171% T HG3 LYS+ 65 - HA GLN 32 2.222% * 0.1646% (0.25 1.0 10.00 0.02 0.02) = 0.165% T HG3 LYS+ 102 - HA GLN 32 2.222% * 0.1571% (0.24 1.0 10.00 0.02 0.02) = 0.157% T HG3 LYS+ 106 - HA GLU- 29 2.222% * 0.1444% (0.22 1.0 10.00 0.02 0.02) = 0.144% T HG3 LYS+ 106 - HA GLN 32 2.222% * 0.1330% (0.21 1.0 10.00 0.02 0.02) = 0.133% HB VAL 42 - HA LYS+ 33 2.222% * 0.0640% (0.99 1.0 1.00 0.02 0.02) = 0.064% HB3 LEU 73 - HA LYS+ 33 2.222% * 0.0623% (0.97 1.0 1.00 0.02 0.02) = 0.062% HB2 LYS+ 112 - HA LYS+ 33 2.222% * 0.0579% (0.90 1.0 1.00 0.02 0.02) = 0.058% QB ALA 12 - HA LYS+ 33 2.222% * 0.0517% (0.80 1.0 1.00 0.02 0.02) = 0.052% QB LEU 98 - HA LYS+ 33 2.222% * 0.0340% (0.53 1.0 1.00 0.02 0.02) = 0.034% HB3 LYS+ 74 - HA LYS+ 33 2.222% * 0.0180% (0.28 1.0 1.00 0.02 0.02) = 0.018% HB VAL 42 - HA GLU- 29 2.222% * 0.0179% (0.28 1.0 1.00 0.02 0.02) = 0.018% HB3 LEU 73 - HA GLU- 29 2.222% * 0.0174% (0.27 1.0 1.00 0.02 0.02) = 0.017% HB VAL 42 - HA GLN 32 2.222% * 0.0165% (0.25 1.0 1.00 0.02 0.02) = 0.016% HB2 LYS+ 112 - HA GLU- 29 2.222% * 0.0162% (0.25 1.0 1.00 0.02 0.02) = 0.016% HB3 PRO 93 - HA LYS+ 33 2.222% * 0.0161% (0.25 1.0 1.00 0.02 0.02) = 0.016% HD3 LYS+ 121 - HA LYS+ 33 2.222% * 0.0161% (0.25 1.0 1.00 0.02 0.02) = 0.016% HB3 LEU 73 - HA GLN 32 2.222% * 0.0160% (0.25 1.0 1.00 0.02 0.02) = 0.016% HB2 LYS+ 112 - HA GLN 32 2.222% * 0.0149% (0.23 1.0 1.00 0.02 0.02) = 0.015% QB ALA 12 - HA GLU- 29 2.222% * 0.0144% (0.22 1.0 1.00 0.02 0.02) = 0.014% QB ALA 84 - HA LYS+ 33 2.222% * 0.0144% (0.22 1.0 1.00 0.02 0.16) = 0.014% QB ALA 12 - HA GLN 32 2.222% * 0.0133% (0.21 1.0 1.00 0.02 0.02) = 0.013% HB2 LEU 80 - HA LYS+ 33 2.222% * 0.0100% (0.15 1.0 1.00 0.02 1.35) = 0.010% HG LEU 98 - HA LYS+ 33 2.222% * 0.0100% (0.15 1.0 1.00 0.02 0.02) = 0.010% QB LEU 98 - HA GLU- 29 2.222% * 0.0095% (0.15 1.0 1.00 0.02 0.02) = 0.009% QB LEU 98 - HA GLN 32 2.222% * 0.0087% (0.14 1.0 1.00 0.02 0.02) = 0.009% HB3 LYS+ 74 - HA GLU- 29 2.222% * 0.0050% (0.08 1.0 1.00 0.02 0.02) = 0.005% HB3 LYS+ 74 - HA GLN 32 2.222% * 0.0046% (0.07 1.0 1.00 0.02 0.02) = 0.005% HB3 PRO 93 - HA GLU- 29 2.222% * 0.0045% (0.07 1.0 1.00 0.02 0.02) = 0.004% HD3 LYS+ 121 - HA GLU- 29 2.222% * 0.0045% (0.07 1.0 1.00 0.02 0.02) = 0.004% HD3 LYS+ 121 - HA GLN 32 2.222% * 0.0041% (0.06 1.0 1.00 0.02 0.02) = 0.004% HB3 PRO 93 - HA GLN 32 2.222% * 0.0041% (0.06 1.0 1.00 0.02 0.02) = 0.004% QB ALA 84 - HA GLU- 29 2.222% * 0.0040% (0.06 1.0 1.00 0.02 0.02) = 0.004% QB ALA 84 - HA GLN 32 2.222% * 0.0037% (0.06 1.0 1.00 0.02 0.02) = 0.004% HB2 LEU 80 - HA GLU- 29 2.222% * 0.0028% (0.04 1.0 1.00 0.02 0.12) = 0.003% HG LEU 98 - HA GLU- 29 2.222% * 0.0028% (0.04 1.0 1.00 0.02 0.02) = 0.003% HB2 LEU 80 - HA GLN 32 2.222% * 0.0026% (0.04 1.0 1.00 0.02 0.02) = 0.003% HG LEU 98 - HA GLN 32 2.222% * 0.0026% (0.04 1.0 1.00 0.02 0.02) = 0.003% Peak 273 (1.63, 4.01, 59.34 ppm): 18 chemical-shift based assignments, quality = 0.814, support = 4.27, residual support = 90.4: * T QD LYS+ 33 - HA LYS+ 33 5.556% * 75.3361% (1.00 10.00 4.82 114.82) = 75.336% kept T QD LYS+ 33 - HA GLN 32 5.556% * 19.3743% (0.26 10.00 3.22 20.15) = 19.374% kept T QD LYS+ 33 - HA GLU- 29 5.556% * 3.9471% (0.28 10.00 0.38 0.02) = 3.947% kept T HD3 LYS+ 111 - HA LYS+ 33 5.556% * 0.6756% (0.90 10.00 0.02 0.02) = 0.676% T HD3 LYS+ 111 - HA GLU- 29 5.556% * 0.1886% (0.25 10.00 0.02 0.02) = 0.189% T HD3 LYS+ 111 - HA GLN 32 5.556% * 0.1738% (0.23 10.00 0.02 0.02) = 0.174% HB3 LEU 123 - HA LYS+ 33 5.556% * 0.0753% (1.00 1.00 0.02 0.02) = 0.075% QB ALA 57 - HA LYS+ 33 5.556% * 0.0653% (0.87 1.00 0.02 0.02) = 0.065% HD2 LYS+ 74 - HA LYS+ 33 5.556% * 0.0427% (0.57 1.00 0.02 0.02) = 0.043% HB3 LEU 123 - HA GLU- 29 5.556% * 0.0210% (0.28 1.00 0.02 0.02) = 0.021% HB3 LEU 123 - HA GLN 32 5.556% * 0.0194% (0.26 1.00 0.02 0.02) = 0.019% QB ALA 57 - HA GLU- 29 5.556% * 0.0182% (0.24 1.00 0.02 0.02) = 0.018% QB ALA 57 - HA GLN 32 5.556% * 0.0168% (0.22 1.00 0.02 0.02) = 0.017% HG3 ARG+ 54 - HA LYS+ 33 5.556% * 0.0149% (0.20 1.00 0.02 0.25) = 0.015% HD2 LYS+ 74 - HA GLU- 29 5.556% * 0.0119% (0.16 1.00 0.02 0.02) = 0.012% HD2 LYS+ 74 - HA GLN 32 5.556% * 0.0110% (0.15 1.00 0.02 0.02) = 0.011% HG3 ARG+ 54 - HA GLU- 29 5.556% * 0.0042% (0.06 1.00 0.02 0.02) = 0.004% HG3 ARG+ 54 - HA GLN 32 5.556% * 0.0038% (0.05 1.00 0.02 0.02) = 0.004% Peak 274 (2.92, 4.01, 59.34 ppm): 24 chemical-shift based assignments, quality = 0.679, support = 3.57, residual support = 54.3: * T QE LYS+ 33 - HA LYS+ 33 4.167% * 42.9039% (1.00 10.00 5.30 114.82) = 42.904% kept T HB2 ASN 28 - HA GLU- 29 4.167% * 11.7411% (0.27 10.00 5.17 21.03) = 11.741% kept T QE LYS+ 33 - HA GLN 32 4.167% * 11.0337% (0.26 10.00 3.48 20.15) = 11.034% kept T HB2 ASN 35 - HA LYS+ 33 4.167% * 10.6969% (0.34 10.00 1.46 1.30) = 10.697% kept T QE LYS+ 65 - HA LYS+ 33 4.167% * 9.0311% (0.90 10.00 0.47 0.95) = 9.031% kept T HB2 ASN 28 - HA LYS+ 33 4.167% * 5.7735% (0.98 10.00 0.27 0.02) = 5.774% kept T HB2 ASN 35 - HA GLU- 29 4.167% * 3.9135% (0.10 10.00 1.92 2.91) = 3.913% kept T QE LYS+ 33 - HA GLU- 29 4.167% * 2.0634% (0.28 10.00 0.34 0.02) = 2.063% kept T HB2 ASP- 76 - HA LYS+ 33 4.167% * 1.3724% (0.22 10.00 0.29 0.02) = 1.372% kept T QE LYS+ 65 - HA GLN 32 4.167% * 1.0680% (0.23 10.00 0.22 0.02) = 1.068% kept T HB2 ASN 28 - HA GLN 32 4.167% * 0.1082% (0.25 10.00 0.02 0.02) = 0.108% T QE LYS+ 65 - HA GLU- 29 4.167% * 0.1074% (0.25 10.00 0.02 0.02) = 0.107% T HB2 ASN 35 - HA GLN 32 4.167% * 0.0376% (0.09 10.00 0.02 0.02) = 0.038% HB2 ASP- 86 - HA LYS+ 33 4.167% * 0.0295% (0.69 1.00 0.02 0.02) = 0.029% HB2 ASP- 78 - HA LYS+ 33 4.167% * 0.0278% (0.65 1.00 0.02 0.11) = 0.028% T HB2 ASP- 76 - HA GLU- 29 4.167% * 0.0267% (0.06 10.00 0.02 0.02) = 0.027% T HB2 ASP- 76 - HA GLN 32 4.167% * 0.0246% (0.06 10.00 0.02 0.02) = 0.025% HB2 ASP- 86 - HA GLU- 29 4.167% * 0.0082% (0.19 1.00 0.02 0.24) = 0.008% HB2 ASP- 78 - HA GLU- 29 4.167% * 0.0077% (0.18 1.00 0.02 0.02) = 0.008% HB2 ASP- 86 - HA GLN 32 4.167% * 0.0076% (0.18 1.00 0.02 0.02) = 0.008% HB2 ASP- 78 - HA GLN 32 4.167% * 0.0071% (0.17 1.00 0.02 0.02) = 0.007% HB2 ASN 69 - HA LYS+ 33 4.167% * 0.0066% (0.15 1.00 0.02 0.02) = 0.007% HB2 ASN 69 - HA GLU- 29 4.167% * 0.0018% (0.04 1.00 0.02 0.02) = 0.002% HB2 ASN 69 - HA GLN 32 4.167% * 0.0017% (0.04 1.00 0.02 0.02) = 0.002% Peak 275 (4.01, 1.86, 32.27 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 4.72, residual support = 72.1: * O T HA LYS+ 33 - QB LYS+ 33 9.091% * 59.8785% (1.00 10.0 10.00 6.21 114.82) = 59.879% kept T HA GLU- 29 - QB LYS+ 33 9.091% * 20.5608% (0.97 1.0 10.00 0.71 0.02) = 20.561% kept T HA GLN 32 - QB LYS+ 33 9.091% * 16.6485% (0.28 1.0 10.00 4.95 20.15) = 16.648% kept HB2 SER 82 - QB LYS+ 33 9.091% * 2.5960% (0.90 1.0 1.00 0.97 0.64) = 2.596% kept T HD2 PRO 52 - QB LYS+ 33 9.091% * 0.0924% (0.15 1.0 10.00 0.02 0.02) = 0.092% HA VAL 18 - QB LYS+ 33 9.091% * 0.0566% (0.95 1.0 1.00 0.02 0.02) = 0.057% HA VAL 70 - QB LYS+ 33 9.091% * 0.0519% (0.87 1.0 1.00 0.02 0.02) = 0.052% HA GLN 116 - QB LYS+ 33 9.091% * 0.0519% (0.87 1.0 1.00 0.02 0.02) = 0.052% HA SER 48 - QB LYS+ 33 9.091% * 0.0315% (0.53 1.0 1.00 0.02 0.02) = 0.032% HA ALA 88 - QB LYS+ 33 9.091% * 0.0185% (0.31 1.0 1.00 0.02 0.02) = 0.018% HB2 SER 37 - QB LYS+ 33 9.091% * 0.0133% (0.22 1.0 1.00 0.02 0.02) = 0.013% Peak 276 (1.86, 1.86, 32.27 ppm): 1 diagonal assignment: * QB LYS+ 33 - QB LYS+ 33 (1.00) kept Peak 278 (1.38, 1.86, 32.27 ppm): 15 chemical-shift based assignments, quality = 0.976, support = 4.74, residual support = 94.6: * O T HG3 LYS+ 33 - QB LYS+ 33 6.667% * 82.2734% (1.00 10.0 10.00 5.69 114.82) = 82.273% kept T HG3 LYS+ 65 - QB LYS+ 33 6.667% * 15.4484% (0.99 1.0 10.00 0.38 0.95) = 15.448% kept T HG3 LYS+ 102 - QB LYS+ 33 6.667% * 0.7783% (0.95 1.0 10.00 0.02 0.02) = 0.778% T HG3 LYS+ 106 - QB LYS+ 33 6.667% * 0.6588% (0.80 1.0 10.00 0.02 0.02) = 0.659% T QB LEU 98 - QB LYS+ 33 6.667% * 0.4329% (0.53 1.0 10.00 0.02 0.02) = 0.433% HB VAL 42 - QB LYS+ 33 6.667% * 0.0815% (0.99 1.0 1.00 0.02 0.02) = 0.082% HB3 LEU 73 - QB LYS+ 33 6.667% * 0.0794% (0.97 1.0 1.00 0.02 0.02) = 0.079% HB2 LYS+ 112 - QB LYS+ 33 6.667% * 0.0738% (0.90 1.0 1.00 0.02 0.02) = 0.074% QB ALA 12 - QB LYS+ 33 6.667% * 0.0659% (0.80 1.0 1.00 0.02 0.02) = 0.066% HB3 LYS+ 74 - QB LYS+ 33 6.667% * 0.0229% (0.28 1.0 1.00 0.02 0.02) = 0.023% HD3 LYS+ 121 - QB LYS+ 33 6.667% * 0.0205% (0.25 1.0 1.00 0.02 0.02) = 0.021% HB3 PRO 93 - QB LYS+ 33 6.667% * 0.0205% (0.25 1.0 1.00 0.02 0.02) = 0.021% QB ALA 84 - QB LYS+ 33 6.667% * 0.0183% (0.22 1.0 1.00 0.02 0.16) = 0.018% HB2 LEU 80 - QB LYS+ 33 6.667% * 0.0127% (0.15 1.0 1.00 0.02 1.35) = 0.013% HG LEU 98 - QB LYS+ 33 6.667% * 0.0127% (0.15 1.0 1.00 0.02 0.02) = 0.013% Peak 279 (1.63, 1.86, 32.27 ppm): 6 chemical-shift based assignments, quality = 0.973, support = 4.93, residual support = 111.8: * O T QD LYS+ 33 - QB LYS+ 33 16.667% * 97.3258% (1.00 10.0 10.00 5.07 114.82) = 97.326% kept T HB3 LEU 123 - QB LYS+ 33 16.667% * 0.9733% (1.00 1.0 10.00 0.02 0.02) = 0.973% T HD3 LYS+ 111 - QB LYS+ 33 16.667% * 0.8728% (0.90 1.0 10.00 0.02 0.02) = 0.873% T HD2 LYS+ 74 - QB LYS+ 33 16.667% * 0.5510% (0.57 1.0 10.00 0.02 0.02) = 0.551% T HG3 ARG+ 54 - QB LYS+ 33 16.667% * 0.1926% (0.20 1.0 10.00 0.02 0.25) = 0.193% QB ALA 57 - QB LYS+ 33 16.667% * 0.0844% (0.87 1.0 1.00 0.02 0.02) = 0.084% Peak 280 (2.92, 1.86, 32.27 ppm): 8 chemical-shift based assignments, quality = 0.956, support = 4.57, residual support = 94.5: * T QE LYS+ 33 - QB LYS+ 33 12.500% * 82.1950% (1.00 10.00 5.48 114.82) = 82.195% kept T QE LYS+ 65 - QB LYS+ 33 12.500% * 14.3078% (0.90 10.00 0.39 0.95) = 14.308% kept T HB2 ASP- 76 - QB LYS+ 33 12.500% * 2.3558% (0.22 10.00 0.26 0.02) = 2.356% kept HB2 ASN 28 - QB LYS+ 33 12.500% * 0.9911% (0.98 1.00 0.25 0.02) = 0.991% HB2 ASP- 86 - QB LYS+ 33 12.500% * 0.0565% (0.69 1.00 0.02 0.02) = 0.056% HB2 ASP- 78 - QB LYS+ 33 12.500% * 0.0532% (0.65 1.00 0.02 0.11) = 0.053% HB2 ASN 35 - QB LYS+ 33 12.500% * 0.0280% (0.34 1.00 0.02 1.30) = 0.028% HB2 ASN 69 - QB LYS+ 33 12.500% * 0.0127% (0.15 1.00 0.02 0.02) = 0.013% Peak 287 (4.01, 1.38, 25.23 ppm): 44 chemical-shift based assignments, quality = 0.843, support = 3.85, residual support = 67.2: * O T HA LYS+ 33 - HG3 LYS+ 33 2.273% * 55.7105% (1.00 10.0 10.00 5.52 114.82) = 55.711% kept T HA GLU- 29 - HG3 LYS+ 33 2.273% * 18.4016% (0.97 1.0 10.00 0.68 0.02) = 18.402% kept T HA GLN 32 - HG3 LYS+ 33 2.273% * 15.4896% (0.28 1.0 10.00 4.02 20.15) = 15.490% kept T HA LYS+ 33 - HG3 LYS+ 65 2.273% * 7.5369% (0.86 1.0 10.00 0.31 0.95) = 7.537% kept T HA GLU- 29 - HG3 LYS+ 65 2.273% * 0.4643% (0.83 1.0 10.00 0.02 0.02) = 0.464% T HA LYS+ 33 - HG3 LYS+ 106 2.273% * 0.3540% (0.64 1.0 10.00 0.02 0.02) = 0.354% T HA GLU- 29 - HG3 LYS+ 106 2.273% * 0.3416% (0.61 1.0 10.00 0.02 0.02) = 0.342% T HA LYS+ 33 - HG3 LYS+ 102 2.273% * 0.2767% (0.50 1.0 10.00 0.02 0.02) = 0.277% T HA GLU- 29 - HG3 LYS+ 102 2.273% * 0.2671% (0.48 1.0 10.00 0.02 0.02) = 0.267% T HA GLN 32 - HG3 LYS+ 65 2.273% * 0.1338% (0.24 1.0 10.00 0.02 0.02) = 0.134% T HA GLN 32 - HG3 LYS+ 106 2.273% * 0.0984% (0.18 1.0 10.00 0.02 0.02) = 0.098% T HA GLN 32 - HG3 LYS+ 102 2.273% * 0.0769% (0.14 1.0 10.00 0.02 0.02) = 0.077% T HD2 PRO 52 - HG3 LYS+ 106 2.273% * 0.0546% (0.10 1.0 10.00 0.02 0.02) = 0.055% HA VAL 18 - HG3 LYS+ 33 2.273% * 0.0527% (0.95 1.0 1.00 0.02 0.02) = 0.053% HB2 SER 82 - HG3 LYS+ 33 2.273% * 0.0500% (0.90 1.0 1.00 0.02 0.64) = 0.050% HA GLN 116 - HG3 LYS+ 33 2.273% * 0.0483% (0.87 1.0 1.00 0.02 0.02) = 0.048% HA VAL 70 - HG3 LYS+ 33 2.273% * 0.0483% (0.87 1.0 1.00 0.02 0.02) = 0.048% HA VAL 18 - HG3 LYS+ 65 2.273% * 0.0455% (0.82 1.0 1.00 0.02 0.02) = 0.046% HB2 SER 82 - HG3 LYS+ 65 2.273% * 0.0431% (0.77 1.0 1.00 0.02 0.02) = 0.043% HA VAL 70 - HG3 LYS+ 65 2.273% * 0.0417% (0.75 1.0 1.00 0.02 0.02) = 0.042% HA GLN 116 - HG3 LYS+ 65 2.273% * 0.0417% (0.75 1.0 1.00 0.02 0.02) = 0.042% HA VAL 18 - HG3 LYS+ 106 2.273% * 0.0335% (0.60 1.0 1.00 0.02 0.02) = 0.033% HB2 SER 82 - HG3 LYS+ 106 2.273% * 0.0317% (0.57 1.0 1.00 0.02 0.02) = 0.032% HA VAL 70 - HG3 LYS+ 106 2.273% * 0.0307% (0.55 1.0 1.00 0.02 0.02) = 0.031% HA GLN 116 - HG3 LYS+ 106 2.273% * 0.0307% (0.55 1.0 1.00 0.02 0.02) = 0.031% HA SER 48 - HG3 LYS+ 33 2.273% * 0.0293% (0.53 1.0 1.00 0.02 0.02) = 0.029% HA VAL 18 - HG3 LYS+ 102 2.273% * 0.0262% (0.47 1.0 1.00 0.02 0.11) = 0.026% HA SER 48 - HG3 LYS+ 65 2.273% * 0.0253% (0.45 1.0 1.00 0.02 0.02) = 0.025% HB2 SER 82 - HG3 LYS+ 102 2.273% * 0.0248% (0.45 1.0 1.00 0.02 0.02) = 0.025% HA VAL 70 - HG3 LYS+ 102 2.273% * 0.0240% (0.43 1.0 1.00 0.02 0.02) = 0.024% HA GLN 116 - HG3 LYS+ 102 2.273% * 0.0240% (0.43 1.0 1.00 0.02 0.02) = 0.024% HA SER 48 - HG3 LYS+ 106 2.273% * 0.0186% (0.33 1.0 1.00 0.02 0.02) = 0.019% HA ALA 88 - HG3 LYS+ 33 2.273% * 0.0172% (0.31 1.0 1.00 0.02 0.02) = 0.017% HA ALA 88 - HG3 LYS+ 65 2.273% * 0.0148% (0.27 1.0 1.00 0.02 0.02) = 0.015% HA SER 48 - HG3 LYS+ 102 2.273% * 0.0146% (0.26 1.0 1.00 0.02 0.02) = 0.015% HB2 SER 37 - HG3 LYS+ 33 2.273% * 0.0124% (0.22 1.0 1.00 0.02 0.02) = 0.012% HA ALA 88 - HG3 LYS+ 106 2.273% * 0.0109% (0.20 1.0 1.00 0.02 0.02) = 0.011% HB2 SER 37 - HG3 LYS+ 65 2.273% * 0.0107% (0.19 1.0 1.00 0.02 0.02) = 0.011% HD2 PRO 52 - HG3 LYS+ 33 2.273% * 0.0086% (0.15 1.0 1.00 0.02 0.02) = 0.009% HA ALA 88 - HG3 LYS+ 102 2.273% * 0.0085% (0.15 1.0 1.00 0.02 0.02) = 0.009% HB2 SER 37 - HG3 LYS+ 106 2.273% * 0.0079% (0.14 1.0 1.00 0.02 0.02) = 0.008% HD2 PRO 52 - HG3 LYS+ 65 2.273% * 0.0074% (0.13 1.0 1.00 0.02 0.02) = 0.007% HB2 SER 37 - HG3 LYS+ 102 2.273% * 0.0062% (0.11 1.0 1.00 0.02 0.02) = 0.006% HD2 PRO 52 - HG3 LYS+ 102 2.273% * 0.0043% (0.08 1.0 1.00 0.02 0.02) = 0.004% Peak 288 (1.86, 1.38, 25.23 ppm): 56 chemical-shift based assignments, quality = 0.802, support = 4.61, residual support = 88.5: * O T QB LYS+ 33 - HG3 LYS+ 33 1.786% * 47.7135% (1.00 10.0 10.00 5.69 114.82) = 47.713% kept O T QB LYS+ 106 - HG3 LYS+ 106 1.786% * 28.6810% (0.60 10.0 10.00 5.21 109.20) = 28.681% kept T QB LYS+ 33 - HG3 LYS+ 65 1.786% * 7.8057% (0.86 1.0 10.00 0.38 0.95) = 7.806% kept HB3 ASP- 105 - HG3 LYS+ 106 1.786% * 5.1149% (0.62 1.0 1.00 3.44 23.99) = 5.115% kept HB ILE 103 - HG3 LYS+ 102 1.786% * 4.6147% (0.47 1.0 1.00 4.12 24.34) = 4.615% kept T QB LYS+ 106 - HG3 LYS+ 33 1.786% * 2.5062% (0.95 1.0 10.00 0.11 0.02) = 2.506% kept T QB LYS+ 106 - HG3 LYS+ 102 1.786% * 1.5925% (0.47 1.0 10.00 0.14 0.02) = 1.592% kept T QB LYS+ 106 - HG3 LYS+ 65 1.786% * 0.3898% (0.82 1.0 10.00 0.02 0.02) = 0.390% T QB LYS+ 33 - HG3 LYS+ 106 1.786% * 0.3032% (0.64 1.0 10.00 0.02 0.02) = 0.303% T QB LYS+ 33 - HG3 LYS+ 102 1.786% * 0.2370% (0.50 1.0 10.00 0.02 0.02) = 0.237% HB3 GLN 90 - HG3 LYS+ 33 1.786% * 0.0473% (0.99 1.0 1.00 0.02 0.02) = 0.047% HB3 ASP- 105 - HG3 LYS+ 33 1.786% * 0.0468% (0.98 1.0 1.00 0.02 0.02) = 0.047% HG2 ARG+ 54 - HG3 LYS+ 33 1.786% * 0.0460% (0.97 1.0 1.00 0.02 0.25) = 0.046% QB LYS+ 81 - HG3 LYS+ 33 1.786% * 0.0460% (0.97 1.0 1.00 0.02 4.87) = 0.046% HB ILE 103 - HG3 LYS+ 33 1.786% * 0.0451% (0.95 1.0 1.00 0.02 0.02) = 0.045% HG3 PRO 68 - HG3 LYS+ 33 1.786% * 0.0440% (0.92 1.0 1.00 0.02 0.02) = 0.044% HB3 GLN 90 - HG3 LYS+ 65 1.786% * 0.0408% (0.86 1.0 1.00 0.02 0.02) = 0.041% HB3 ASP- 105 - HG3 LYS+ 65 1.786% * 0.0404% (0.85 1.0 1.00 0.02 0.02) = 0.040% QB LYS+ 81 - HG3 LYS+ 65 1.786% * 0.0398% (0.83 1.0 1.00 0.02 0.02) = 0.040% HG2 ARG+ 54 - HG3 LYS+ 65 1.786% * 0.0398% (0.83 1.0 1.00 0.02 0.02) = 0.040% HB ILE 103 - HG3 LYS+ 65 1.786% * 0.0390% (0.82 1.0 1.00 0.02 0.02) = 0.039% HG3 PRO 68 - HG3 LYS+ 65 1.786% * 0.0380% (0.80 1.0 1.00 0.02 0.02) = 0.038% HB3 GLN 90 - HG3 LYS+ 106 1.786% * 0.0301% (0.63 1.0 1.00 0.02 0.02) = 0.030% HG2 ARG+ 54 - HG3 LYS+ 106 1.786% * 0.0293% (0.61 1.0 1.00 0.02 0.02) = 0.029% QB LYS+ 81 - HG3 LYS+ 106 1.786% * 0.0293% (0.61 1.0 1.00 0.02 0.02) = 0.029% HB ILE 103 - HG3 LYS+ 106 1.786% * 0.0287% (0.60 1.0 1.00 0.02 0.02) = 0.029% HG3 PRO 68 - HG3 LYS+ 106 1.786% * 0.0280% (0.59 1.0 1.00 0.02 0.02) = 0.028% HB ILE 56 - HG3 LYS+ 33 1.786% * 0.0270% (0.57 1.0 1.00 0.02 0.02) = 0.027% HB3 GLN 90 - HG3 LYS+ 102 1.786% * 0.0235% (0.49 1.0 1.00 0.02 0.02) = 0.023% HB ILE 56 - HG3 LYS+ 65 1.786% * 0.0233% (0.49 1.0 1.00 0.02 4.83) = 0.023% HB3 ASP- 105 - HG3 LYS+ 102 1.786% * 0.0232% (0.49 1.0 1.00 0.02 0.02) = 0.023% HG2 ARG+ 54 - HG3 LYS+ 102 1.786% * 0.0229% (0.48 1.0 1.00 0.02 0.02) = 0.023% QB LYS+ 81 - HG3 LYS+ 102 1.786% * 0.0229% (0.48 1.0 1.00 0.02 0.02) = 0.023% HG3 PRO 68 - HG3 LYS+ 102 1.786% * 0.0219% (0.46 1.0 1.00 0.02 0.02) = 0.022% HB3 LYS+ 38 - HG3 LYS+ 33 1.786% * 0.0196% (0.41 1.0 1.00 0.02 0.02) = 0.020% HB ILE 56 - HG3 LYS+ 106 1.786% * 0.0172% (0.36 1.0 1.00 0.02 0.02) = 0.017% HB3 LYS+ 38 - HG3 LYS+ 65 1.786% * 0.0169% (0.36 1.0 1.00 0.02 0.02) = 0.017% HB ILE 56 - HG3 LYS+ 102 1.786% * 0.0134% (0.28 1.0 1.00 0.02 0.02) = 0.013% HB3 LYS+ 38 - HG3 LYS+ 106 1.786% * 0.0125% (0.26 1.0 1.00 0.02 0.02) = 0.012% HB3 GLN 30 - HG3 LYS+ 33 1.786% * 0.0119% (0.25 1.0 1.00 0.02 0.02) = 0.012% HB3 PRO 52 - HG3 LYS+ 33 1.786% * 0.0119% (0.25 1.0 1.00 0.02 0.02) = 0.012% HG LEU 123 - HG3 LYS+ 33 1.786% * 0.0119% (0.25 1.0 1.00 0.02 0.02) = 0.012% HB3 GLN 30 - HG3 LYS+ 65 1.786% * 0.0103% (0.22 1.0 1.00 0.02 0.02) = 0.010% HG LEU 123 - HG3 LYS+ 65 1.786% * 0.0103% (0.22 1.0 1.00 0.02 0.67) = 0.010% HB3 PRO 52 - HG3 LYS+ 65 1.786% * 0.0103% (0.22 1.0 1.00 0.02 0.02) = 0.010% HB3 LYS+ 38 - HG3 LYS+ 102 1.786% * 0.0097% (0.20 1.0 1.00 0.02 0.54) = 0.010% HB3 GLN 30 - HG3 LYS+ 106 1.786% * 0.0076% (0.16 1.0 1.00 0.02 0.02) = 0.008% HB3 PRO 52 - HG3 LYS+ 106 1.786% * 0.0076% (0.16 1.0 1.00 0.02 0.02) = 0.008% HG LEU 123 - HG3 LYS+ 106 1.786% * 0.0076% (0.16 1.0 1.00 0.02 0.02) = 0.008% HB2 MET 92 - HG3 LYS+ 33 1.786% * 0.0074% (0.15 1.0 1.00 0.02 0.02) = 0.007% HB2 MET 92 - HG3 LYS+ 65 1.786% * 0.0064% (0.13 1.0 1.00 0.02 0.02) = 0.006% HB3 GLN 30 - HG3 LYS+ 102 1.786% * 0.0059% (0.12 1.0 1.00 0.02 0.02) = 0.006% HG LEU 123 - HG3 LYS+ 102 1.786% * 0.0059% (0.12 1.0 1.00 0.02 0.02) = 0.006% HB3 PRO 52 - HG3 LYS+ 102 1.786% * 0.0059% (0.12 1.0 1.00 0.02 0.02) = 0.006% HB2 MET 92 - HG3 LYS+ 106 1.786% * 0.0047% (0.10 1.0 1.00 0.02 0.02) = 0.005% HB2 MET 92 - HG3 LYS+ 102 1.786% * 0.0037% (0.08 1.0 1.00 0.02 0.02) = 0.004% Peak 290 (1.38, 1.38, 25.23 ppm): 4 diagonal assignments: * HG3 LYS+ 33 - HG3 LYS+ 33 (1.00) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.86) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.51) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.47) kept Peak 291 (1.63, 1.38, 25.23 ppm): 24 chemical-shift based assignments, quality = 0.948, support = 4.29, residual support = 108.9: * O T QD LYS+ 33 - HG3 LYS+ 33 4.167% * 94.8130% (1.00 10.0 10.00 4.52 114.82) = 94.813% kept T HD3 LYS+ 111 - HG3 LYS+ 33 4.167% * 0.8503% (0.90 1.0 10.00 0.02 0.02) = 0.850% T QD LYS+ 33 - HG3 LYS+ 65 4.167% * 0.8188% (0.86 1.0 10.00 0.02 0.95) = 0.819% T HD3 LYS+ 111 - HG3 LYS+ 65 4.167% * 0.7343% (0.77 1.0 10.00 0.02 0.02) = 0.734% T QD LYS+ 33 - HG3 LYS+ 106 4.167% * 0.6025% (0.64 1.0 10.00 0.02 0.02) = 0.602% T HD3 LYS+ 111 - HG3 LYS+ 106 4.167% * 0.5403% (0.57 1.0 10.00 0.02 0.02) = 0.540% T QD LYS+ 33 - HG3 LYS+ 102 4.167% * 0.4710% (0.50 1.0 10.00 0.02 0.02) = 0.471% T HD3 LYS+ 111 - HG3 LYS+ 102 4.167% * 0.4224% (0.45 1.0 10.00 0.02 0.02) = 0.422% HB3 LEU 123 - HG3 LYS+ 33 4.167% * 0.0948% (1.00 1.0 1.00 0.02 0.02) = 0.095% QB ALA 57 - HG3 LYS+ 33 4.167% * 0.0822% (0.87 1.0 1.00 0.02 0.02) = 0.082% HB3 LEU 123 - HG3 LYS+ 65 4.167% * 0.0819% (0.86 1.0 1.00 0.02 0.67) = 0.082% QB ALA 57 - HG3 LYS+ 65 4.167% * 0.0710% (0.75 1.0 1.00 0.02 0.02) = 0.071% HB3 LEU 123 - HG3 LYS+ 106 4.167% * 0.0602% (0.64 1.0 1.00 0.02 0.02) = 0.060% HD2 LYS+ 74 - HG3 LYS+ 33 4.167% * 0.0537% (0.57 1.0 1.00 0.02 0.02) = 0.054% QB ALA 57 - HG3 LYS+ 106 4.167% * 0.0523% (0.55 1.0 1.00 0.02 0.02) = 0.052% HB3 LEU 123 - HG3 LYS+ 102 4.167% * 0.0471% (0.50 1.0 1.00 0.02 0.02) = 0.047% HD2 LYS+ 74 - HG3 LYS+ 65 4.167% * 0.0464% (0.49 1.0 1.00 0.02 0.02) = 0.046% QB ALA 57 - HG3 LYS+ 102 4.167% * 0.0409% (0.43 1.0 1.00 0.02 0.02) = 0.041% HD2 LYS+ 74 - HG3 LYS+ 106 4.167% * 0.0341% (0.36 1.0 1.00 0.02 0.02) = 0.034% HD2 LYS+ 74 - HG3 LYS+ 102 4.167% * 0.0267% (0.28 1.0 1.00 0.02 0.02) = 0.027% HG3 ARG+ 54 - HG3 LYS+ 33 4.167% * 0.0188% (0.20 1.0 1.00 0.02 0.25) = 0.019% HG3 ARG+ 54 - HG3 LYS+ 65 4.167% * 0.0162% (0.17 1.0 1.00 0.02 0.02) = 0.016% HG3 ARG+ 54 - HG3 LYS+ 106 4.167% * 0.0119% (0.13 1.0 1.00 0.02 0.02) = 0.012% HG3 ARG+ 54 - HG3 LYS+ 102 4.167% * 0.0093% (0.10 1.0 1.00 0.02 0.02) = 0.009% Peak 292 (2.92, 1.38, 25.23 ppm): 32 chemical-shift based assignments, quality = 0.877, support = 3.41, residual support = 81.2: * O T QE LYS+ 33 - HG3 LYS+ 33 3.125% * 39.4891% (1.00 10.0 10.00 4.76 114.82) = 39.489% kept O T QE LYS+ 65 - HG3 LYS+ 65 3.125% * 30.5827% (0.77 10.0 10.00 4.27 116.45) = 30.583% kept T QE LYS+ 33 - HG3 LYS+ 65 3.125% * 14.1437% (0.86 1.0 10.00 0.83 0.95) = 14.144% kept T QE LYS+ 65 - HG3 LYS+ 33 3.125% * 13.7470% (0.90 1.0 10.00 0.78 0.95) = 13.747% kept T HB2 ASP- 76 - HG3 LYS+ 33 3.125% * 0.6816% (0.22 1.0 10.00 0.16 0.02) = 0.682% T QE LYS+ 33 - HG3 LYS+ 106 3.125% * 0.2509% (0.64 1.0 10.00 0.02 0.02) = 0.251% T QE LYS+ 65 - HG3 LYS+ 106 3.125% * 0.2250% (0.57 1.0 10.00 0.02 0.02) = 0.225% T QE LYS+ 33 - HG3 LYS+ 102 3.125% * 0.1962% (0.50 1.0 10.00 0.02 0.02) = 0.196% T QE LYS+ 65 - HG3 LYS+ 102 3.125% * 0.1759% (0.45 1.0 10.00 0.02 0.02) = 0.176% T HB2 ASP- 76 - HG3 LYS+ 65 3.125% * 0.0759% (0.19 1.0 10.00 0.02 0.02) = 0.076% T HB2 ASP- 76 - HG3 LYS+ 106 3.125% * 0.0559% (0.14 1.0 10.00 0.02 0.02) = 0.056% T HB2 ASP- 76 - HG3 LYS+ 102 3.125% * 0.0437% (0.11 1.0 10.00 0.02 0.02) = 0.044% HB2 ASN 28 - HG3 LYS+ 33 3.125% * 0.0387% (0.98 1.0 1.00 0.02 0.02) = 0.039% HB2 ASN 28 - HG3 LYS+ 65 3.125% * 0.0334% (0.85 1.0 1.00 0.02 0.02) = 0.033% HB2 ASP- 86 - HG3 LYS+ 33 3.125% * 0.0271% (0.69 1.0 1.00 0.02 0.02) = 0.027% HB2 ASP- 78 - HG3 LYS+ 33 3.125% * 0.0255% (0.65 1.0 1.00 0.02 0.11) = 0.026% HB2 ASN 28 - HG3 LYS+ 106 3.125% * 0.0246% (0.62 1.0 1.00 0.02 0.02) = 0.025% HB2 ASP- 86 - HG3 LYS+ 65 3.125% * 0.0234% (0.59 1.0 1.00 0.02 0.02) = 0.023% HB2 ASP- 78 - HG3 LYS+ 65 3.125% * 0.0221% (0.56 1.0 1.00 0.02 0.02) = 0.022% HB2 ASN 28 - HG3 LYS+ 102 3.125% * 0.0192% (0.49 1.0 1.00 0.02 0.02) = 0.019% HB2 ASP- 86 - HG3 LYS+ 106 3.125% * 0.0172% (0.44 1.0 1.00 0.02 0.02) = 0.017% HB2 ASP- 78 - HG3 LYS+ 106 3.125% * 0.0162% (0.41 1.0 1.00 0.02 0.02) = 0.016% HB2 ASP- 86 - HG3 LYS+ 102 3.125% * 0.0135% (0.34 1.0 1.00 0.02 0.02) = 0.013% HB2 ASN 35 - HG3 LYS+ 33 3.125% * 0.0135% (0.34 1.0 1.00 0.02 1.30) = 0.013% HB2 ASP- 78 - HG3 LYS+ 102 3.125% * 0.0127% (0.32 1.0 1.00 0.02 0.02) = 0.013% HB2 ASN 35 - HG3 LYS+ 65 3.125% * 0.0116% (0.29 1.0 1.00 0.02 0.02) = 0.012% HB2 ASN 35 - HG3 LYS+ 106 3.125% * 0.0086% (0.22 1.0 1.00 0.02 0.02) = 0.009% HB2 ASN 35 - HG3 LYS+ 102 3.125% * 0.0067% (0.17 1.0 1.00 0.02 0.71) = 0.007% HB2 ASN 69 - HG3 LYS+ 33 3.125% * 0.0061% (0.15 1.0 1.00 0.02 0.02) = 0.006% HB2 ASN 69 - HG3 LYS+ 65 3.125% * 0.0053% (0.13 1.0 1.00 0.02 0.02) = 0.005% HB2 ASN 69 - HG3 LYS+ 106 3.125% * 0.0039% (0.10 1.0 1.00 0.02 0.02) = 0.004% HB2 ASN 69 - HG3 LYS+ 102 3.125% * 0.0030% (0.08 1.0 1.00 0.02 0.02) = 0.003% Peak 293 (4.01, 1.63, 29.57 ppm): 22 chemical-shift based assignments, quality = 0.841, support = 3.88, residual support = 80.9: * T HA LYS+ 33 - QD LYS+ 33 4.545% * 67.1896% (1.00 10.00 4.82 114.82) = 67.190% kept T HA GLN 32 - QD LYS+ 33 4.545% * 18.6812% (0.28 10.00 3.22 20.15) = 18.681% kept T HA GLU- 29 - QD LYS+ 33 4.545% * 12.1684% (0.97 10.00 0.38 0.02) = 12.168% kept T HA LYS+ 33 - HD3 LYS+ 111 4.545% * 0.6021% (0.90 10.00 0.02 0.02) = 0.602% T HA GLU- 29 - HD3 LYS+ 111 4.545% * 0.5811% (0.86 10.00 0.02 0.02) = 0.581% T HA GLN 32 - HD3 LYS+ 111 4.545% * 0.1674% (0.25 10.00 0.02 0.02) = 0.167% HA VAL 18 - QD LYS+ 33 4.545% * 0.0636% (0.95 1.00 0.02 0.02) = 0.064% HB2 SER 82 - QD LYS+ 33 4.545% * 0.0603% (0.90 1.00 0.02 0.64) = 0.060% HA GLN 116 - QD LYS+ 33 4.545% * 0.0583% (0.87 1.00 0.02 0.02) = 0.058% HA VAL 70 - QD LYS+ 33 4.545% * 0.0583% (0.87 1.00 0.02 0.02) = 0.058% HA VAL 18 - HD3 LYS+ 111 4.545% * 0.0570% (0.85 1.00 0.02 0.02) = 0.057% HB2 SER 82 - HD3 LYS+ 111 4.545% * 0.0540% (0.80 1.00 0.02 0.02) = 0.054% HA VAL 70 - HD3 LYS+ 111 4.545% * 0.0522% (0.78 1.00 0.02 0.02) = 0.052% HA GLN 116 - HD3 LYS+ 111 4.545% * 0.0522% (0.78 1.00 0.02 0.02) = 0.052% HA SER 48 - QD LYS+ 33 4.545% * 0.0353% (0.53 1.00 0.02 0.02) = 0.035% HA SER 48 - HD3 LYS+ 111 4.545% * 0.0317% (0.47 1.00 0.02 0.02) = 0.032% HA ALA 88 - QD LYS+ 33 4.545% * 0.0207% (0.31 1.00 0.02 0.02) = 0.021% HA ALA 88 - HD3 LYS+ 111 4.545% * 0.0186% (0.28 1.00 0.02 0.02) = 0.019% HB2 SER 37 - QD LYS+ 33 4.545% * 0.0150% (0.22 1.00 0.02 0.02) = 0.015% HB2 SER 37 - HD3 LYS+ 111 4.545% * 0.0134% (0.20 1.00 0.02 0.02) = 0.013% HD2 PRO 52 - QD LYS+ 33 4.545% * 0.0104% (0.15 1.00 0.02 0.02) = 0.010% HD2 PRO 52 - HD3 LYS+ 111 4.545% * 0.0093% (0.14 1.00 0.02 0.02) = 0.009% Peak 294 (1.86, 1.63, 29.57 ppm): 28 chemical-shift based assignments, quality = 0.944, support = 3.29, residual support = 68.8: * O T QB LYS+ 33 - QD LYS+ 33 3.571% * 59.8983% (1.00 10.0 10.00 5.07 114.82) = 59.898% kept T HG2 ARG+ 54 - QD LYS+ 33 3.571% * 20.3897% (0.97 1.0 10.00 0.71 0.25) = 20.390% kept T HG2 ARG+ 54 - HD3 LYS+ 111 3.571% * 17.1102% (0.86 1.0 10.00 0.66 0.02) = 17.110% kept T HG3 PRO 68 - QD LYS+ 33 3.571% * 0.5529% (0.92 1.0 10.00 0.02 0.02) = 0.553% T QB LYS+ 33 - HD3 LYS+ 111 3.571% * 0.5368% (0.90 1.0 10.00 0.02 0.02) = 0.537% T HG3 PRO 68 - HD3 LYS+ 111 3.571% * 0.4955% (0.83 1.0 10.00 0.02 0.02) = 0.495% T HG LEU 123 - QD LYS+ 33 3.571% * 0.1494% (0.25 1.0 10.00 0.02 0.02) = 0.149% T HG LEU 123 - HD3 LYS+ 111 3.571% * 0.1338% (0.22 1.0 10.00 0.02 0.02) = 0.134% HB3 GLN 90 - QD LYS+ 33 3.571% * 0.0594% (0.99 1.0 1.00 0.02 0.02) = 0.059% HB3 ASP- 105 - QD LYS+ 33 3.571% * 0.0587% (0.98 1.0 1.00 0.02 0.02) = 0.059% QB LYS+ 81 - QD LYS+ 33 3.571% * 0.0578% (0.97 1.0 1.00 0.02 4.87) = 0.058% QB LYS+ 106 - QD LYS+ 33 3.571% * 0.0567% (0.95 1.0 1.00 0.02 0.02) = 0.057% HB ILE 103 - QD LYS+ 33 3.571% * 0.0567% (0.95 1.0 1.00 0.02 0.02) = 0.057% HB3 GLN 90 - HD3 LYS+ 111 3.571% * 0.0532% (0.89 1.0 1.00 0.02 0.02) = 0.053% HB3 ASP- 105 - HD3 LYS+ 111 3.571% * 0.0526% (0.88 1.0 1.00 0.02 0.02) = 0.053% QB LYS+ 81 - HD3 LYS+ 111 3.571% * 0.0518% (0.86 1.0 1.00 0.02 0.02) = 0.052% QB LYS+ 106 - HD3 LYS+ 111 3.571% * 0.0508% (0.85 1.0 1.00 0.02 0.02) = 0.051% HB ILE 103 - HD3 LYS+ 111 3.571% * 0.0508% (0.85 1.0 1.00 0.02 0.02) = 0.051% HB ILE 56 - QD LYS+ 33 3.571% * 0.0339% (0.57 1.0 1.00 0.02 0.02) = 0.034% HB ILE 56 - HD3 LYS+ 111 3.571% * 0.0304% (0.51 1.0 1.00 0.02 0.74) = 0.030% HB3 LYS+ 38 - QD LYS+ 33 3.571% * 0.0246% (0.41 1.0 1.00 0.02 0.02) = 0.025% HB3 LYS+ 38 - HD3 LYS+ 111 3.571% * 0.0221% (0.37 1.0 1.00 0.02 0.02) = 0.022% HB3 GLN 30 - QD LYS+ 33 3.571% * 0.0149% (0.25 1.0 1.00 0.02 0.02) = 0.015% HB3 PRO 52 - QD LYS+ 33 3.571% * 0.0149% (0.25 1.0 1.00 0.02 0.02) = 0.015% HB3 GLN 30 - HD3 LYS+ 111 3.571% * 0.0134% (0.22 1.0 1.00 0.02 0.02) = 0.013% HB3 PRO 52 - HD3 LYS+ 111 3.571% * 0.0134% (0.22 1.0 1.00 0.02 0.02) = 0.013% HB2 MET 92 - QD LYS+ 33 3.571% * 0.0092% (0.15 1.0 1.00 0.02 0.02) = 0.009% HB2 MET 92 - HD3 LYS+ 111 3.571% * 0.0083% (0.14 1.0 1.00 0.02 0.02) = 0.008% Peak 296 (1.38, 1.63, 29.57 ppm): 30 chemical-shift based assignments, quality = 0.914, support = 4.25, residual support = 95.9: * O T HG3 LYS+ 33 - QD LYS+ 33 3.333% * 79.9278% (1.00 10.0 10.00 4.52 114.82) = 79.928% kept HB2 LYS+ 112 - HD3 LYS+ 111 3.333% * 14.2785% (0.80 1.0 1.00 4.45 28.95) = 14.278% kept T HG3 LYS+ 65 - QD LYS+ 33 3.333% * 0.7922% (0.99 1.0 10.00 0.02 0.95) = 0.792% T HG3 LYS+ 102 - QD LYS+ 33 3.333% * 0.7561% (0.95 1.0 10.00 0.02 0.02) = 0.756% T HG3 LYS+ 33 - HD3 LYS+ 111 3.333% * 0.7162% (0.90 1.0 10.00 0.02 0.02) = 0.716% T HG3 LYS+ 65 - HD3 LYS+ 111 3.333% * 0.7099% (0.89 1.0 10.00 0.02 0.02) = 0.710% T HG3 LYS+ 102 - HD3 LYS+ 111 3.333% * 0.6775% (0.85 1.0 10.00 0.02 0.02) = 0.678% T HG3 LYS+ 106 - QD LYS+ 33 3.333% * 0.6400% (0.80 1.0 10.00 0.02 0.02) = 0.640% T HG3 LYS+ 106 - HD3 LYS+ 111 3.333% * 0.5735% (0.72 1.0 10.00 0.02 0.02) = 0.574% T HD3 LYS+ 121 - HD3 LYS+ 111 3.333% * 0.1786% (0.22 1.0 10.00 0.02 0.29) = 0.179% HB VAL 42 - QD LYS+ 33 3.333% * 0.0792% (0.99 1.0 1.00 0.02 0.02) = 0.079% HB3 LEU 73 - QD LYS+ 33 3.333% * 0.0771% (0.97 1.0 1.00 0.02 0.02) = 0.077% HB2 LYS+ 112 - QD LYS+ 33 3.333% * 0.0717% (0.90 1.0 1.00 0.02 0.02) = 0.072% HB VAL 42 - HD3 LYS+ 111 3.333% * 0.0710% (0.89 1.0 1.00 0.02 0.02) = 0.071% HB3 LEU 73 - HD3 LYS+ 111 3.333% * 0.0691% (0.86 1.0 1.00 0.02 0.15) = 0.069% QB ALA 12 - QD LYS+ 33 3.333% * 0.0640% (0.80 1.0 1.00 0.02 0.02) = 0.064% QB ALA 12 - HD3 LYS+ 111 3.333% * 0.0574% (0.72 1.0 1.00 0.02 0.02) = 0.057% QB LEU 98 - QD LYS+ 33 3.333% * 0.0421% (0.53 1.0 1.00 0.02 0.02) = 0.042% QB LEU 98 - HD3 LYS+ 111 3.333% * 0.0377% (0.47 1.0 1.00 0.02 0.02) = 0.038% HB3 LYS+ 74 - QD LYS+ 33 3.333% * 0.0222% (0.28 1.0 1.00 0.02 0.02) = 0.022% HD3 LYS+ 121 - QD LYS+ 33 3.333% * 0.0199% (0.25 1.0 1.00 0.02 0.02) = 0.020% HB3 PRO 93 - QD LYS+ 33 3.333% * 0.0199% (0.25 1.0 1.00 0.02 0.02) = 0.020% HB3 LYS+ 74 - HD3 LYS+ 111 3.333% * 0.0199% (0.25 1.0 1.00 0.02 0.02) = 0.020% HB3 PRO 93 - HD3 LYS+ 111 3.333% * 0.0179% (0.22 1.0 1.00 0.02 0.02) = 0.018% QB ALA 84 - QD LYS+ 33 3.333% * 0.0178% (0.22 1.0 1.00 0.02 0.16) = 0.018% QB ALA 84 - HD3 LYS+ 111 3.333% * 0.0159% (0.20 1.0 1.00 0.02 0.02) = 0.016% HB2 LEU 80 - QD LYS+ 33 3.333% * 0.0123% (0.15 1.0 1.00 0.02 1.35) = 0.012% HG LEU 98 - QD LYS+ 33 3.333% * 0.0123% (0.15 1.0 1.00 0.02 0.02) = 0.012% HB2 LEU 80 - HD3 LYS+ 111 3.333% * 0.0111% (0.14 1.0 1.00 0.02 0.02) = 0.011% HG LEU 98 - HD3 LYS+ 111 3.333% * 0.0111% (0.14 1.0 1.00 0.02 0.02) = 0.011% Peak 297 (1.63, 1.63, 29.57 ppm): 2 diagonal assignments: * QD LYS+ 33 - QD LYS+ 33 (1.00) kept HD3 LYS+ 111 - HD3 LYS+ 111 (0.80) kept Peak 298 (2.92, 1.63, 29.57 ppm): 16 chemical-shift based assignments, quality = 0.941, support = 3.36, residual support = 81.5: * O T QE LYS+ 33 - QD LYS+ 33 6.250% * 70.7459% (1.00 10.0 10.00 4.45 114.82) = 70.746% kept T QE LYS+ 65 - QD LYS+ 33 6.250% * 26.0438% (0.90 1.0 10.00 0.82 0.95) = 26.044% kept HB2 ASN 28 - QD LYS+ 33 6.250% * 0.9361% (0.98 1.0 1.00 0.27 0.02) = 0.936% T QE LYS+ 33 - HD3 LYS+ 111 6.250% * 0.6340% (0.90 1.0 10.00 0.02 0.02) = 0.634% T HB2 ASP- 76 - QD LYS+ 33 6.250% * 0.6231% (0.22 1.0 10.00 0.08 0.02) = 0.623% T QE LYS+ 65 - HD3 LYS+ 111 6.250% * 0.5686% (0.80 1.0 10.00 0.02 0.02) = 0.569% T HB2 ASP- 76 - HD3 LYS+ 111 6.250% * 0.1411% (0.20 1.0 10.00 0.02 0.02) = 0.141% HB2 ASN 28 - HD3 LYS+ 111 6.250% * 0.0621% (0.88 1.0 1.00 0.02 0.02) = 0.062% HB2 ASP- 86 - QD LYS+ 33 6.250% * 0.0486% (0.69 1.0 1.00 0.02 0.02) = 0.049% HB2 ASP- 78 - QD LYS+ 33 6.250% * 0.0458% (0.65 1.0 1.00 0.02 0.11) = 0.046% HB2 ASP- 86 - HD3 LYS+ 111 6.250% * 0.0435% (0.62 1.0 1.00 0.02 0.02) = 0.044% HB2 ASP- 78 - HD3 LYS+ 111 6.250% * 0.0410% (0.58 1.0 1.00 0.02 0.98) = 0.041% HB2 ASN 35 - QD LYS+ 33 6.250% * 0.0241% (0.34 1.0 1.00 0.02 1.30) = 0.024% HB2 ASN 35 - HD3 LYS+ 111 6.250% * 0.0216% (0.31 1.0 1.00 0.02 0.02) = 0.022% HB2 ASN 69 - QD LYS+ 33 6.250% * 0.0109% (0.15 1.0 1.00 0.02 0.02) = 0.011% HB2 ASN 69 - HD3 LYS+ 111 6.250% * 0.0098% (0.14 1.0 1.00 0.02 0.02) = 0.010% Peak 299 (4.01, 2.92, 42.01 ppm): 33 chemical-shift based assignments, quality = 0.803, support = 3.94, residual support = 74.3: * T HA LYS+ 33 - QE LYS+ 33 3.030% * 61.6051% (1.00 10.00 5.30 114.82) = 61.605% kept T HA GLN 32 - QE LYS+ 33 3.030% * 17.1285% (0.28 10.00 3.48 20.15) = 17.129% kept T HA GLU- 29 - QE LYS+ 33 3.030% * 10.2417% (0.97 10.00 0.34 0.02) = 10.242% kept T HA LYS+ 33 - QE LYS+ 65 3.030% * 7.4331% (0.51 10.00 0.47 0.95) = 7.433% kept T HA LYS+ 33 - HB2 ASP- 76 3.030% * 1.3202% (0.15 10.00 0.29 0.02) = 1.320% kept T HA GLN 32 - QE LYS+ 65 3.030% * 0.9503% (0.14 10.00 0.22 0.02) = 0.950% HA VAL 18 - QE LYS+ 65 3.030% * 0.4404% (0.49 1.00 0.29 0.02) = 0.440% T HA GLU- 29 - QE LYS+ 65 3.030% * 0.3056% (0.50 10.00 0.02 0.02) = 0.306% T HA GLU- 29 - HB2 ASP- 76 3.030% * 0.0887% (0.14 10.00 0.02 0.02) = 0.089% HA VAL 18 - QE LYS+ 33 3.030% * 0.0583% (0.95 1.00 0.02 0.02) = 0.058% HB2 SER 82 - QE LYS+ 33 3.030% * 0.0552% (0.90 1.00 0.02 0.64) = 0.055% HA GLN 116 - QE LYS+ 33 3.030% * 0.0534% (0.87 1.00 0.02 0.02) = 0.053% HA VAL 70 - QE LYS+ 33 3.030% * 0.0534% (0.87 1.00 0.02 0.02) = 0.053% HA SER 48 - QE LYS+ 33 3.030% * 0.0324% (0.53 1.00 0.02 0.02) = 0.032% HB2 SER 82 - QE LYS+ 65 3.030% * 0.0284% (0.46 1.00 0.02 0.02) = 0.028% HA VAL 70 - QE LYS+ 65 3.030% * 0.0275% (0.45 1.00 0.02 0.02) = 0.027% HA GLN 116 - QE LYS+ 65 3.030% * 0.0275% (0.45 1.00 0.02 0.02) = 0.027% T HA GLN 32 - HB2 ASP- 76 3.030% * 0.0255% (0.04 10.00 0.02 0.02) = 0.026% HA ALA 88 - QE LYS+ 33 3.030% * 0.0190% (0.31 1.00 0.02 0.02) = 0.019% HA SER 48 - QE LYS+ 65 3.030% * 0.0167% (0.27 1.00 0.02 0.02) = 0.017% HB2 SER 37 - QE LYS+ 33 3.030% * 0.0137% (0.22 1.00 0.02 0.02) = 0.014% HA ALA 88 - QE LYS+ 65 3.030% * 0.0098% (0.16 1.00 0.02 0.02) = 0.010% HD2 PRO 52 - QE LYS+ 33 3.030% * 0.0095% (0.15 1.00 0.02 0.02) = 0.010% HA VAL 18 - HB2 ASP- 76 3.030% * 0.0087% (0.14 1.00 0.02 0.02) = 0.009% HB2 SER 82 - HB2 ASP- 76 3.030% * 0.0082% (0.13 1.00 0.02 0.02) = 0.008% HA VAL 70 - HB2 ASP- 76 3.030% * 0.0080% (0.13 1.00 0.02 0.02) = 0.008% HA GLN 116 - HB2 ASP- 76 3.030% * 0.0080% (0.13 1.00 0.02 0.02) = 0.008% HB2 SER 37 - QE LYS+ 65 3.030% * 0.0071% (0.11 1.00 0.02 0.02) = 0.007% HD2 PRO 52 - QE LYS+ 65 3.030% * 0.0049% (0.08 1.00 0.02 0.02) = 0.005% HA SER 48 - HB2 ASP- 76 3.030% * 0.0048% (0.08 1.00 0.02 0.02) = 0.005% HA ALA 88 - HB2 ASP- 76 3.030% * 0.0028% (0.05 1.00 0.02 0.02) = 0.003% HB2 SER 37 - HB2 ASP- 76 3.030% * 0.0020% (0.03 1.00 0.02 0.02) = 0.002% HD2 PRO 52 - HB2 ASP- 76 3.030% * 0.0014% (0.02 1.00 0.02 0.02) = 0.001% Peak 300 (1.86, 2.92, 42.01 ppm): 42 chemical-shift based assignments, quality = 0.941, support = 4.84, residual support = 100.7: * T QB LYS+ 33 - QE LYS+ 33 2.381% * 87.5481% (1.00 10.00 5.48 114.82) = 87.548% kept T QB LYS+ 33 - QE LYS+ 65 2.381% * 8.7354% (0.51 10.00 0.39 0.95) = 8.735% kept QB LYS+ 81 - QE LYS+ 33 2.381% * 2.1006% (0.97 1.00 0.50 4.87) = 2.101% kept HB3 GLN 30 - QE LYS+ 33 2.381% * 0.3399% (0.25 1.00 0.31 0.02) = 0.340% T QB LYS+ 33 - HB2 ASP- 76 2.381% * 0.1306% (0.15 10.00 0.02 0.02) = 0.131% HB3 GLN 90 - QE LYS+ 33 2.381% * 0.0868% (0.99 1.00 0.02 0.02) = 0.087% HB3 ASP- 105 - QE LYS+ 33 2.381% * 0.0858% (0.98 1.00 0.02 0.02) = 0.086% HG2 ARG+ 54 - QE LYS+ 33 2.381% * 0.0845% (0.97 1.00 0.02 0.25) = 0.084% QB LYS+ 106 - QE LYS+ 33 2.381% * 0.0828% (0.95 1.00 0.02 0.02) = 0.083% HB ILE 103 - QE LYS+ 33 2.381% * 0.0828% (0.95 1.00 0.02 0.02) = 0.083% HG3 PRO 68 - QE LYS+ 33 2.381% * 0.0808% (0.92 1.00 0.02 0.02) = 0.081% HB ILE 56 - QE LYS+ 33 2.381% * 0.0496% (0.57 1.00 0.02 0.02) = 0.050% HB3 GLN 90 - QE LYS+ 65 2.381% * 0.0446% (0.51 1.00 0.02 0.02) = 0.045% HB3 ASP- 105 - QE LYS+ 65 2.381% * 0.0441% (0.50 1.00 0.02 0.02) = 0.044% QB LYS+ 81 - QE LYS+ 65 2.381% * 0.0434% (0.50 1.00 0.02 0.02) = 0.043% HG2 ARG+ 54 - QE LYS+ 65 2.381% * 0.0434% (0.50 1.00 0.02 0.02) = 0.043% QB LYS+ 106 - QE LYS+ 65 2.381% * 0.0426% (0.49 1.00 0.02 0.02) = 0.043% HB ILE 103 - QE LYS+ 65 2.381% * 0.0426% (0.49 1.00 0.02 0.02) = 0.043% HG3 PRO 68 - QE LYS+ 65 2.381% * 0.0415% (0.47 1.00 0.02 0.02) = 0.042% HB3 LYS+ 38 - QE LYS+ 33 2.381% * 0.0360% (0.41 1.00 0.02 0.02) = 0.036% HB ILE 56 - QE LYS+ 65 2.381% * 0.0255% (0.29 1.00 0.02 4.83) = 0.025% HG LEU 123 - QE LYS+ 33 2.381% * 0.0218% (0.25 1.00 0.02 0.02) = 0.022% HB3 PRO 52 - QE LYS+ 33 2.381% * 0.0218% (0.25 1.00 0.02 0.02) = 0.022% HB3 LYS+ 38 - QE LYS+ 65 2.381% * 0.0185% (0.21 1.00 0.02 0.02) = 0.019% HB2 MET 92 - QE LYS+ 33 2.381% * 0.0135% (0.15 1.00 0.02 0.02) = 0.014% HB3 GLN 90 - HB2 ASP- 76 2.381% * 0.0129% (0.15 1.00 0.02 0.02) = 0.013% HB3 ASP- 105 - HB2 ASP- 76 2.381% * 0.0128% (0.15 1.00 0.02 0.02) = 0.013% QB LYS+ 81 - HB2 ASP- 76 2.381% * 0.0126% (0.14 1.00 0.02 0.02) = 0.013% HG2 ARG+ 54 - HB2 ASP- 76 2.381% * 0.0126% (0.14 1.00 0.02 0.02) = 0.013% QB LYS+ 106 - HB2 ASP- 76 2.381% * 0.0124% (0.14 1.00 0.02 0.02) = 0.012% HB ILE 103 - HB2 ASP- 76 2.381% * 0.0124% (0.14 1.00 0.02 0.02) = 0.012% HG3 PRO 68 - HB2 ASP- 76 2.381% * 0.0121% (0.14 1.00 0.02 0.02) = 0.012% HB3 GLN 30 - QE LYS+ 65 2.381% * 0.0112% (0.13 1.00 0.02 0.02) = 0.011% HB3 PRO 52 - QE LYS+ 65 2.381% * 0.0112% (0.13 1.00 0.02 0.02) = 0.011% HG LEU 123 - QE LYS+ 65 2.381% * 0.0112% (0.13 1.00 0.02 0.67) = 0.011% HB ILE 56 - HB2 ASP- 76 2.381% * 0.0074% (0.08 1.00 0.02 0.02) = 0.007% HB2 MET 92 - QE LYS+ 65 2.381% * 0.0069% (0.08 1.00 0.02 0.02) = 0.007% HB3 LYS+ 38 - HB2 ASP- 76 2.381% * 0.0054% (0.06 1.00 0.02 0.02) = 0.005% HB3 GLN 30 - HB2 ASP- 76 2.381% * 0.0033% (0.04 1.00 0.02 0.02) = 0.003% HG LEU 123 - HB2 ASP- 76 2.381% * 0.0033% (0.04 1.00 0.02 0.02) = 0.003% HB3 PRO 52 - HB2 ASP- 76 2.381% * 0.0033% (0.04 1.00 0.02 0.02) = 0.003% HB2 MET 92 - HB2 ASP- 76 2.381% * 0.0020% (0.02 1.00 0.02 0.02) = 0.002% Peak 302 (1.38, 2.92, 42.01 ppm): 45 chemical-shift based assignments, quality = 0.819, support = 3.44, residual support = 80.8: * O T HG3 LYS+ 33 - QE LYS+ 33 2.222% * 46.2684% (1.00 10.0 10.00 4.76 114.82) = 46.268% kept O T HG3 LYS+ 65 - QE LYS+ 65 2.222% * 23.5746% (0.51 10.0 10.00 4.27 116.45) = 23.575% kept T HG3 LYS+ 65 - QE LYS+ 33 2.222% * 19.0205% (0.99 1.0 10.00 0.83 0.95) = 19.020% kept T HG3 LYS+ 33 - QE LYS+ 65 2.222% * 9.2326% (0.51 1.0 10.00 0.78 0.95) = 9.233% kept T HG3 LYS+ 102 - QE LYS+ 33 2.222% * 0.4377% (0.95 1.0 10.00 0.02 0.02) = 0.438% T HG3 LYS+ 106 - QE LYS+ 33 2.222% * 0.3705% (0.80 1.0 10.00 0.02 0.02) = 0.370% T HG3 LYS+ 102 - QE LYS+ 65 2.222% * 0.2250% (0.49 1.0 10.00 0.02 0.02) = 0.225% T HG3 LYS+ 106 - QE LYS+ 65 2.222% * 0.1905% (0.41 1.0 10.00 0.02 0.02) = 0.190% T HG3 LYS+ 33 - HB2 ASP- 76 2.222% * 0.0690% (0.15 1.0 10.00 0.02 0.02) = 0.069% T HG3 LYS+ 65 - HB2 ASP- 76 2.222% * 0.0684% (0.15 1.0 10.00 0.02 0.02) = 0.068% T HG3 LYS+ 102 - HB2 ASP- 76 2.222% * 0.0653% (0.14 1.0 10.00 0.02 0.02) = 0.065% T HG3 LYS+ 106 - HB2 ASP- 76 2.222% * 0.0553% (0.12 1.0 10.00 0.02 0.02) = 0.055% HB VAL 42 - QE LYS+ 33 2.222% * 0.0459% (0.99 1.0 1.00 0.02 0.02) = 0.046% HB3 LEU 73 - QE LYS+ 33 2.222% * 0.0447% (0.97 1.0 1.00 0.02 0.02) = 0.045% HB2 LYS+ 112 - QE LYS+ 33 2.222% * 0.0415% (0.90 1.0 1.00 0.02 0.02) = 0.041% QB ALA 12 - QE LYS+ 33 2.222% * 0.0370% (0.80 1.0 1.00 0.02 0.02) = 0.037% QB LEU 98 - QE LYS+ 33 2.222% * 0.0243% (0.53 1.0 1.00 0.02 0.02) = 0.024% HB VAL 42 - QE LYS+ 65 2.222% * 0.0236% (0.51 1.0 1.00 0.02 0.02) = 0.024% HB3 LEU 73 - QE LYS+ 65 2.222% * 0.0230% (0.50 1.0 1.00 0.02 0.02) = 0.023% HB2 LYS+ 112 - QE LYS+ 65 2.222% * 0.0213% (0.46 1.0 1.00 0.02 0.02) = 0.021% QB ALA 12 - QE LYS+ 65 2.222% * 0.0190% (0.41 1.0 1.00 0.02 0.02) = 0.019% HB3 LYS+ 74 - QE LYS+ 33 2.222% * 0.0129% (0.28 1.0 1.00 0.02 0.02) = 0.013% QB LEU 98 - QE LYS+ 65 2.222% * 0.0125% (0.27 1.0 1.00 0.02 0.02) = 0.013% HB3 PRO 93 - QE LYS+ 33 2.222% * 0.0115% (0.25 1.0 1.00 0.02 0.02) = 0.012% HD3 LYS+ 121 - QE LYS+ 33 2.222% * 0.0115% (0.25 1.0 1.00 0.02 0.02) = 0.012% QB ALA 84 - QE LYS+ 33 2.222% * 0.0103% (0.22 1.0 1.00 0.02 0.16) = 0.010% HG LEU 98 - QE LYS+ 33 2.222% * 0.0071% (0.15 1.0 1.00 0.02 0.02) = 0.007% HB2 LEU 80 - QE LYS+ 33 2.222% * 0.0071% (0.15 1.0 1.00 0.02 1.35) = 0.007% HB VAL 42 - HB2 ASP- 76 2.222% * 0.0068% (0.15 1.0 1.00 0.02 0.02) = 0.007% HB3 LEU 73 - HB2 ASP- 76 2.222% * 0.0067% (0.14 1.0 1.00 0.02 0.02) = 0.007% HB3 LYS+ 74 - QE LYS+ 65 2.222% * 0.0066% (0.14 1.0 1.00 0.02 0.02) = 0.007% HB2 LYS+ 112 - HB2 ASP- 76 2.222% * 0.0062% (0.13 1.0 1.00 0.02 0.02) = 0.006% HD3 LYS+ 121 - QE LYS+ 65 2.222% * 0.0059% (0.13 1.0 1.00 0.02 0.02) = 0.006% HB3 PRO 93 - QE LYS+ 65 2.222% * 0.0059% (0.13 1.0 1.00 0.02 3.74) = 0.006% QB ALA 12 - HB2 ASP- 76 2.222% * 0.0055% (0.12 1.0 1.00 0.02 0.02) = 0.006% QB ALA 84 - QE LYS+ 65 2.222% * 0.0053% (0.11 1.0 1.00 0.02 0.02) = 0.005% HG LEU 98 - QE LYS+ 65 2.222% * 0.0037% (0.08 1.0 1.00 0.02 0.02) = 0.004% HB2 LEU 80 - QE LYS+ 65 2.222% * 0.0037% (0.08 1.0 1.00 0.02 0.02) = 0.004% QB LEU 98 - HB2 ASP- 76 2.222% * 0.0036% (0.08 1.0 1.00 0.02 0.02) = 0.004% HB3 LYS+ 74 - HB2 ASP- 76 2.222% * 0.0019% (0.04 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 121 - HB2 ASP- 76 2.222% * 0.0017% (0.04 1.0 1.00 0.02 0.02) = 0.002% HB3 PRO 93 - HB2 ASP- 76 2.222% * 0.0017% (0.04 1.0 1.00 0.02 0.02) = 0.002% QB ALA 84 - HB2 ASP- 76 2.222% * 0.0015% (0.03 1.0 1.00 0.02 0.02) = 0.002% HG LEU 98 - HB2 ASP- 76 2.222% * 0.0011% (0.02 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 80 - HB2 ASP- 76 2.222% * 0.0011% (0.02 1.0 1.00 0.02 0.29) = 0.001% Peak 303 (1.63, 2.92, 42.01 ppm): 18 chemical-shift based assignments, quality = 0.9, support = 3.75, residual support = 93.4: * O T QD LYS+ 33 - QE LYS+ 33 5.556% * 81.1820% (1.00 10.0 10.00 4.45 114.82) = 81.182% kept T QD LYS+ 33 - QE LYS+ 65 5.556% * 17.1306% (0.51 1.0 10.00 0.82 0.95) = 17.131% kept T HD3 LYS+ 111 - QE LYS+ 33 5.556% * 0.7281% (0.90 1.0 10.00 0.02 0.02) = 0.728% T HD3 LYS+ 111 - QE LYS+ 65 5.556% * 0.3743% (0.46 1.0 10.00 0.02 0.02) = 0.374% T QD LYS+ 33 - HB2 ASP- 76 5.556% * 0.1211% (0.15 1.0 10.00 0.02 0.02) = 0.121% T HD3 LYS+ 111 - HB2 ASP- 76 5.556% * 0.1086% (0.13 1.0 10.00 0.02 0.02) = 0.109% HB3 LEU 123 - QE LYS+ 33 5.556% * 0.0812% (1.00 1.0 1.00 0.02 0.02) = 0.081% QB ALA 57 - QE LYS+ 33 5.556% * 0.0704% (0.87 1.0 1.00 0.02 0.02) = 0.070% HD2 LYS+ 74 - QE LYS+ 33 5.556% * 0.0460% (0.57 1.0 1.00 0.02 0.02) = 0.046% HB3 LEU 123 - QE LYS+ 65 5.556% * 0.0417% (0.51 1.0 1.00 0.02 0.67) = 0.042% QB ALA 57 - QE LYS+ 65 5.556% * 0.0362% (0.45 1.0 1.00 0.02 0.02) = 0.036% HD2 LYS+ 74 - QE LYS+ 65 5.556% * 0.0236% (0.29 1.0 1.00 0.02 0.02) = 0.024% HG3 ARG+ 54 - QE LYS+ 33 5.556% * 0.0161% (0.20 1.0 1.00 0.02 0.25) = 0.016% HB3 LEU 123 - HB2 ASP- 76 5.556% * 0.0121% (0.15 1.0 1.00 0.02 0.02) = 0.012% QB ALA 57 - HB2 ASP- 76 5.556% * 0.0105% (0.13 1.0 1.00 0.02 0.02) = 0.011% HG3 ARG+ 54 - QE LYS+ 65 5.556% * 0.0083% (0.10 1.0 1.00 0.02 0.02) = 0.008% HD2 LYS+ 74 - HB2 ASP- 76 5.556% * 0.0069% (0.08 1.0 1.00 0.02 0.02) = 0.007% HG3 ARG+ 54 - HB2 ASP- 76 5.556% * 0.0024% (0.03 1.0 1.00 0.02 0.02) = 0.002% Peak 304 (2.92, 2.92, 42.01 ppm): 3 diagonal assignments: * QE LYS+ 33 - QE LYS+ 33 (1.00) kept QE LYS+ 65 - QE LYS+ 65 (0.46) kept HB2 ASP- 76 - HB2 ASP- 76 (0.03) kept Peak 305 (4.13, 4.13, 54.46 ppm): 2 diagonal assignments: * HA ALA 34 - HA ALA 34 (0.80) kept HA ALA 124 - HA ALA 124 (0.12) kept Peak 306 (1.28, 4.13, 54.46 ppm): 14 chemical-shift based assignments, quality = 0.796, support = 1.91, residual support = 17.8: * O T QB ALA 34 - HA ALA 34 7.143% * 98.3721% (0.80 10.0 10.00 1.93 18.06) = 98.372% kept HG3 LYS+ 38 - HA ALA 34 7.143% * 1.0522% (0.47 1.0 1.00 0.36 0.02) = 1.052% kept T QB ALA 34 - HA ALA 124 7.143% * 0.2258% (0.18 1.0 10.00 0.02 0.02) = 0.226% QG2 THR 23 - HA ALA 34 7.143% * 0.1087% (0.89 1.0 1.00 0.02 0.02) = 0.109% QG2 ILE 56 - HA ALA 34 7.143% * 0.0797% (0.65 1.0 1.00 0.02 0.02) = 0.080% QB ALA 91 - HA ALA 34 7.143% * 0.0305% (0.25 1.0 1.00 0.02 0.02) = 0.030% QG2 THR 39 - HA ALA 34 7.143% * 0.0305% (0.25 1.0 1.00 0.02 1.79) = 0.030% QG2 THR 23 - HA ALA 124 7.143% * 0.0250% (0.20 1.0 1.00 0.02 0.02) = 0.025% QG2 THR 77 - HA ALA 34 7.143% * 0.0244% (0.20 1.0 1.00 0.02 0.02) = 0.024% QG2 ILE 56 - HA ALA 124 7.143% * 0.0183% (0.15 1.0 1.00 0.02 0.02) = 0.018% HG3 LYS+ 38 - HA ALA 124 7.143% * 0.0132% (0.11 1.0 1.00 0.02 0.02) = 0.013% QG2 THR 39 - HA ALA 124 7.143% * 0.0070% (0.06 1.0 1.00 0.02 0.02) = 0.007% QB ALA 91 - HA ALA 124 7.143% * 0.0070% (0.06 1.0 1.00 0.02 0.02) = 0.007% QG2 THR 77 - HA ALA 124 7.143% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.006% Peak 307 (4.13, 1.28, 18.57 ppm): 10 chemical-shift based assignments, quality = 0.795, support = 1.91, residual support = 17.8: * O T HA ALA 34 - QB ALA 34 10.000% * 98.8230% (0.80 10.0 10.00 1.93 18.06) = 98.823% kept T HA ALA 124 - QB ALA 34 10.000% * 0.6683% (0.54 1.0 10.00 0.02 0.02) = 0.668% HA ASN 28 - QB ALA 34 10.000% * 0.1092% (0.89 1.0 1.00 0.02 0.02) = 0.109% HA LEU 115 - QB ALA 34 10.000% * 0.1080% (0.88 1.0 1.00 0.02 2.18) = 0.108% HA1 GLY 101 - QB ALA 34 10.000% * 0.0800% (0.65 1.0 1.00 0.02 0.02) = 0.080% HA ARG+ 54 - QB ALA 34 10.000% * 0.0800% (0.65 1.0 1.00 0.02 0.02) = 0.080% HA GLU- 114 - QB ALA 34 10.000% * 0.0624% (0.51 1.0 1.00 0.02 0.02) = 0.062% HA THR 26 - QB ALA 34 10.000% * 0.0275% (0.22 1.0 1.00 0.02 0.02) = 0.027% HA LYS+ 81 - QB ALA 34 10.000% * 0.0245% (0.20 1.0 1.00 0.02 1.42) = 0.025% HA GLU- 36 - QB ALA 34 10.000% * 0.0170% (0.14 1.0 1.00 0.02 0.02) = 0.017% Peak 308 (1.28, 1.28, 18.57 ppm): 1 diagonal assignment: * QB ALA 34 - QB ALA 34 (0.80) kept Peak 309 (4.38, 4.38, 56.42 ppm): 3 diagonal assignments: * HA ASN 35 - HA ASN 35 (1.00) kept HA LEU 40 - HA LEU 40 (0.14) kept HA GLU- 15 - HA GLU- 15 (0.04) kept Peak 310 (2.95, 4.38, 56.42 ppm): 21 chemical-shift based assignments, quality = 0.98, support = 3.84, residual support = 46.7: * O T HB2 ASN 35 - HA ASN 35 4.762% * 97.2342% (1.00 10.0 10.00 3.95 48.03) = 97.234% kept T HB2 ASN 28 - HA ASN 35 4.762% * 1.6478% (0.45 1.0 10.00 0.08 0.14) = 1.648% kept T HB2 ASN 35 - HA LEU 40 4.762% * 0.3646% (0.37 1.0 10.00 0.02 0.02) = 0.365% T HB2 ASN 35 - HA GLU- 15 4.762% * 0.1803% (0.19 1.0 10.00 0.02 0.02) = 0.180% T HB2 ASN 28 - HA LEU 40 4.762% * 0.1634% (0.17 1.0 10.00 0.02 0.02) = 0.163% HB2 ASP- 86 - HA ASN 35 4.762% * 0.0812% (0.84 1.0 1.00 0.02 0.02) = 0.081% T HB2 ASN 28 - HA GLU- 15 4.762% * 0.0808% (0.08 1.0 10.00 0.02 0.02) = 0.081% QE LYS+ 65 - HA ASN 35 4.762% * 0.0590% (0.61 1.0 1.00 0.02 0.02) = 0.059% QE LYS+ 33 - HA ASN 35 4.762% * 0.0332% (0.34 1.0 1.00 0.02 1.30) = 0.033% HB2 ASP- 86 - HA LEU 40 4.762% * 0.0305% (0.31 1.0 1.00 0.02 0.02) = 0.030% HB3 PHE 60 - HA ASN 35 4.762% * 0.0242% (0.25 1.0 1.00 0.02 0.02) = 0.024% QE LYS+ 65 - HA LEU 40 4.762% * 0.0221% (0.23 1.0 1.00 0.02 0.02) = 0.022% HB2 ASP- 86 - HA GLU- 15 4.762% * 0.0151% (0.15 1.0 1.00 0.02 0.02) = 0.015% QE LYS+ 106 - HA ASN 35 4.762% * 0.0132% (0.14 1.0 1.00 0.02 0.02) = 0.013% QE LYS+ 33 - HA LEU 40 4.762% * 0.0124% (0.13 1.0 1.00 0.02 0.02) = 0.012% QE LYS+ 65 - HA GLU- 15 4.762% * 0.0109% (0.11 1.0 1.00 0.02 0.02) = 0.011% HB3 PHE 60 - HA LEU 40 4.762% * 0.0091% (0.09 1.0 1.00 0.02 0.02) = 0.009% QE LYS+ 33 - HA GLU- 15 4.762% * 0.0061% (0.06 1.0 1.00 0.02 0.02) = 0.006% QE LYS+ 106 - HA LEU 40 4.762% * 0.0049% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB3 PHE 60 - HA GLU- 15 4.762% * 0.0045% (0.05 1.0 1.00 0.02 0.14) = 0.004% QE LYS+ 106 - HA GLU- 15 4.762% * 0.0024% (0.03 1.0 1.00 0.02 0.02) = 0.002% Peak 312 (2.95, 2.95, 38.12 ppm): 2 diagonal assignments: * HB2 ASN 35 - HB2 ASN 35 (1.00) kept HB2 ASN 28 - HB2 ASN 28 (0.14) kept Peak 313 (4.10, 4.10, 58.69 ppm): 1 diagonal assignment: * HA GLU- 36 - HA GLU- 36 (1.00) kept Peak 314 (2.15, 4.10, 58.69 ppm): 6 chemical-shift based assignments, quality = 0.976, support = 4.2, residual support = 59.1: * O T QB GLU- 36 - HA GLU- 36 16.667% * 81.7000% (1.00 10.0 10.00 5.04 72.28) = 81.700% kept T HB3 GLU- 29 - HA GLU- 36 16.667% * 17.0098% (0.87 1.0 10.00 0.48 0.10) = 17.010% kept HB3 GLU- 79 - HA GLU- 36 16.667% * 1.1800% (0.99 1.0 1.00 0.29 0.02) = 1.180% kept HB2 GLN 90 - HA GLU- 36 16.667% * 0.0561% (0.69 1.0 1.00 0.02 0.02) = 0.056% HG3 GLU- 29 - HA GLU- 36 16.667% * 0.0398% (0.49 1.0 1.00 0.02 0.10) = 0.040% HG3 GLU- 100 - HA GLU- 36 16.667% * 0.0143% (0.18 1.0 1.00 0.02 0.02) = 0.014% Peak 316 (2.46, 4.10, 58.69 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.59, residual support = 72.2: * O T HG2 GLU- 36 - HA GLU- 36 25.000% * 99.8378% (1.00 10.0 10.00 3.60 72.28) = 99.838% kept HG3 MET 96 - HA GLU- 36 25.000% * 0.0922% (0.92 1.0 1.00 0.02 0.02) = 0.092% HB3 ASP- 62 - HA GLU- 36 25.000% * 0.0525% (0.53 1.0 1.00 0.02 0.02) = 0.053% HB3 ASP- 86 - HA GLU- 36 25.000% * 0.0175% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 317 (2.31, 4.10, 58.69 ppm): 7 chemical-shift based assignments, quality = 0.992, support = 3.57, residual support = 71.7: * O T HG3 GLU- 36 - HA GLU- 36 14.286% * 99.2256% (1.00 10.0 10.00 3.60 72.28) = 99.226% kept T QB MET 11 - HA GLU- 36 14.286% * 0.3724% (0.38 1.0 10.00 0.02 0.02) = 0.372% HG2 MET 92 - HA GLU- 36 14.286% * 0.0992% (1.00 1.0 1.00 0.02 0.02) = 0.099% QG GLU- 114 - HA GLU- 36 14.286% * 0.0983% (0.99 1.0 1.00 0.02 0.02) = 0.098% HB2 GLU- 79 - HA GLU- 36 14.286% * 0.0958% (0.97 1.0 1.00 0.02 0.02) = 0.096% HG2 PRO 52 - HA GLU- 36 14.286% * 0.0642% (0.65 1.0 1.00 0.02 0.02) = 0.064% HG3 GLU- 25 - HA GLU- 36 14.286% * 0.0445% (0.45 1.0 1.00 0.02 0.02) = 0.044% Peak 328 (4.10, 2.46, 36.40 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.59, residual support = 72.1: * O T HA GLU- 36 - HG2 GLU- 36 20.000% * 99.7630% (1.00 10.0 10.00 3.60 72.28) = 99.763% kept HA LYS+ 81 - HG2 GLU- 36 20.000% * 0.0978% (0.98 1.0 1.00 0.02 0.02) = 0.098% HA ALA 124 - HG2 GLU- 36 20.000% * 0.0645% (0.65 1.0 1.00 0.02 0.02) = 0.065% HA ARG+ 54 - HG2 GLU- 36 20.000% * 0.0525% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA LYS+ 66 - HG2 GLU- 36 20.000% * 0.0222% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 329 (2.15, 2.46, 36.40 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 3.53, residual support = 63.7: * O T QB GLU- 36 - HG2 GLU- 36 16.667% * 88.1267% (1.00 10.0 10.00 3.97 72.28) = 88.127% kept T HB3 GLU- 29 - HG2 GLU- 36 16.667% * 11.0773% (0.87 1.0 10.00 0.29 0.10) = 11.077% kept HB3 GLU- 79 - HG2 GLU- 36 16.667% * 0.4286% (0.99 1.0 1.00 0.10 0.02) = 0.429% HB2 GLN 90 - HG2 GLU- 36 16.667% * 0.3090% (0.69 1.0 1.00 0.10 0.02) = 0.309% HG3 GLU- 29 - HG2 GLU- 36 16.667% * 0.0429% (0.49 1.0 1.00 0.02 0.10) = 0.043% HG3 GLU- 100 - HG2 GLU- 36 16.667% * 0.0154% (0.18 1.0 1.00 0.02 0.02) = 0.015% Peak 331 (2.46, 2.46, 36.40 ppm): 1 diagonal assignment: * HG2 GLU- 36 - HG2 GLU- 36 (1.00) kept Peak 332 (2.31, 2.46, 36.40 ppm): 7 chemical-shift based assignments, quality = 0.992, support = 2.98, residual support = 71.7: * O T HG3 GLU- 36 - HG2 GLU- 36 14.286% * 99.2256% (1.00 10.0 10.00 3.00 72.28) = 99.226% kept T QB MET 11 - HG2 GLU- 36 14.286% * 0.3724% (0.38 1.0 10.00 0.02 0.02) = 0.372% HG2 MET 92 - HG2 GLU- 36 14.286% * 0.0992% (1.00 1.0 1.00 0.02 0.02) = 0.099% QG GLU- 114 - HG2 GLU- 36 14.286% * 0.0983% (0.99 1.0 1.00 0.02 0.02) = 0.098% HB2 GLU- 79 - HG2 GLU- 36 14.286% * 0.0958% (0.97 1.0 1.00 0.02 0.02) = 0.096% HG2 PRO 52 - HG2 GLU- 36 14.286% * 0.0642% (0.65 1.0 1.00 0.02 0.02) = 0.064% HG3 GLU- 25 - HG2 GLU- 36 14.286% * 0.0445% (0.45 1.0 1.00 0.02 0.02) = 0.044% Peak 333 (4.10, 2.31, 36.40 ppm): 10 chemical-shift based assignments, quality = 0.996, support = 3.59, residual support = 72.0: * O T HA GLU- 36 - HG3 GLU- 36 10.000% * 99.6097% (1.00 10.0 10.00 3.60 72.28) = 99.610% kept T HA GLU- 36 - QB MET 11 10.000% * 0.1241% (0.12 1.0 10.00 0.02 0.02) = 0.124% HA LYS+ 81 - HG3 GLU- 36 10.000% * 0.0976% (0.98 1.0 1.00 0.02 0.02) = 0.098% HA ALA 124 - HG3 GLU- 36 10.000% * 0.0644% (0.65 1.0 1.00 0.02 0.02) = 0.064% HA ARG+ 54 - HG3 GLU- 36 10.000% * 0.0524% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA LYS+ 66 - HG3 GLU- 36 10.000% * 0.0222% (0.22 1.0 1.00 0.02 0.02) = 0.022% HA LYS+ 81 - QB MET 11 10.000% * 0.0122% (0.12 1.0 1.00 0.02 0.02) = 0.012% HA ALA 124 - QB MET 11 10.000% * 0.0080% (0.08 1.0 1.00 0.02 0.02) = 0.008% HA ARG+ 54 - QB MET 11 10.000% * 0.0065% (0.07 1.0 1.00 0.02 0.02) = 0.007% HA LYS+ 66 - QB MET 11 10.000% * 0.0028% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 334 (2.15, 2.31, 36.40 ppm): 12 chemical-shift based assignments, quality = 0.988, support = 3.89, residual support = 70.6: * O QB GLU- 36 - HG3 GLU- 36 8.333% * 97.7327% (1.00 10.0 1.00 3.97 72.28) = 97.733% kept HB3 GLU- 29 - HG3 GLU- 36 8.333% * 1.2285% (0.87 1.0 1.00 0.29 0.10) = 1.228% kept HB3 GLU- 79 - HG3 GLU- 36 8.333% * 0.4753% (0.99 1.0 1.00 0.10 0.02) = 0.475% HB2 GLN 90 - HG3 GLU- 36 8.333% * 0.2636% (0.69 1.0 1.00 0.08 0.02) = 0.264% T HB3 GLU- 79 - QB MET 11 8.333% * 0.1207% (0.12 1.0 10.00 0.02 0.02) = 0.121% T HB2 GLN 90 - QB MET 11 8.333% * 0.0837% (0.09 1.0 10.00 0.02 0.02) = 0.084% HG3 GLU- 29 - HG3 GLU- 36 8.333% * 0.0476% (0.49 1.0 1.00 0.02 0.10) = 0.048% HG3 GLU- 100 - HG3 GLU- 36 8.333% * 0.0171% (0.18 1.0 1.00 0.02 0.02) = 0.017% QB GLU- 36 - QB MET 11 8.333% * 0.0122% (0.12 1.0 1.00 0.02 0.02) = 0.012% HB3 GLU- 29 - QB MET 11 8.333% * 0.0106% (0.11 1.0 1.00 0.02 0.02) = 0.011% HG3 GLU- 29 - QB MET 11 8.333% * 0.0059% (0.06 1.0 1.00 0.02 0.02) = 0.006% HG3 GLU- 100 - QB MET 11 8.333% * 0.0021% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 336 (2.46, 2.31, 36.40 ppm): 8 chemical-shift based assignments, quality = 0.997, support = 2.99, residual support = 72.1: * O T HG2 GLU- 36 - HG3 GLU- 36 12.500% * 99.6937% (1.00 10.0 10.00 3.00 72.28) = 99.694% kept T HG2 GLU- 36 - QB MET 11 12.500% * 0.1242% (0.12 1.0 10.00 0.02 0.02) = 0.124% HG3 MET 96 - HG3 GLU- 36 12.500% * 0.0920% (0.92 1.0 1.00 0.02 0.02) = 0.092% HB3 ASP- 62 - HG3 GLU- 36 12.500% * 0.0525% (0.53 1.0 1.00 0.02 0.02) = 0.052% HB3 ASP- 86 - HG3 GLU- 36 12.500% * 0.0175% (0.18 1.0 1.00 0.02 0.02) = 0.017% HG3 MET 96 - QB MET 11 12.500% * 0.0115% (0.12 1.0 1.00 0.02 0.02) = 0.011% HB3 ASP- 62 - QB MET 11 12.500% * 0.0065% (0.07 1.0 1.00 0.02 0.02) = 0.007% HB3 ASP- 86 - QB MET 11 12.500% * 0.0022% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 337 (2.31, 2.31, 36.40 ppm): 2 diagonal assignments: * HG3 GLU- 36 - HG3 GLU- 36 (1.00) kept QB MET 11 - QB MET 11 (0.05) kept Peak 338 (4.42, 4.42, 58.68 ppm): 3 diagonal assignments: * HA SER 37 - HA SER 37 (1.00) kept HA THR 46 - HA THR 46 (0.98) kept HA SER 13 - HA SER 13 (0.30) kept Peak 339 (4.03, 4.42, 58.68 ppm): 15 chemical-shift based assignments, quality = 0.98, support = 2.41, residual support = 27.1: * O T HB2 SER 37 - HA SER 37 6.667% * 98.0025% (1.00 10.0 10.00 2.46 27.67) = 98.003% kept T HB2 SER 37 - HA THR 46 6.667% * 0.9710% (0.99 1.0 10.00 0.02 0.02) = 0.971% T HB2 SER 37 - HA SER 13 6.667% * 0.5237% (0.53 1.0 10.00 0.02 0.02) = 0.524% HA1 GLY 16 - HA SER 37 6.667% * 0.0819% (0.84 1.0 1.00 0.02 0.02) = 0.082% HA1 GLY 16 - HA THR 46 6.667% * 0.0811% (0.83 1.0 1.00 0.02 0.02) = 0.081% HA VAL 70 - HA SER 37 6.667% * 0.0477% (0.49 1.0 1.00 0.02 0.02) = 0.048% HA GLN 116 - HA SER 37 6.667% * 0.0477% (0.49 1.0 1.00 0.02 0.02) = 0.048% HA GLN 116 - HA THR 46 6.667% * 0.0473% (0.48 1.0 1.00 0.02 0.02) = 0.047% HA VAL 70 - HA THR 46 6.667% * 0.0473% (0.48 1.0 1.00 0.02 0.02) = 0.047% HA1 GLY 16 - HA SER 13 6.667% * 0.0437% (0.45 1.0 1.00 0.02 0.02) = 0.044% HA GLN 116 - HA SER 13 6.667% * 0.0255% (0.26 1.0 1.00 0.02 0.02) = 0.025% HA VAL 70 - HA SER 13 6.667% * 0.0255% (0.26 1.0 1.00 0.02 0.02) = 0.025% HA LYS+ 33 - HA SER 37 6.667% * 0.0218% (0.22 1.0 1.00 0.02 0.02) = 0.022% HA LYS+ 33 - HA THR 46 6.667% * 0.0216% (0.22 1.0 1.00 0.02 0.02) = 0.022% HA LYS+ 33 - HA SER 13 6.667% * 0.0117% (0.12 1.0 1.00 0.02 0.02) = 0.012% Peak 340 (3.88, 4.42, 58.68 ppm): 18 chemical-shift based assignments, quality = 0.674, support = 2.21, residual support = 19.9: * O T HB3 SER 37 - HA SER 37 5.556% * 66.8813% (0.84 10.0 10.00 2.46 27.67) = 66.881% kept O T QB SER 13 - HA SER 13 5.556% * 27.6790% (0.35 10.0 10.00 1.93 4.91) = 27.679% kept HB THR 39 - HA SER 37 5.556% * 2.8648% (0.69 1.0 1.00 1.04 2.53) = 2.865% kept T HB3 SER 37 - HA THR 46 5.556% * 0.6627% (0.83 1.0 10.00 0.02 0.02) = 0.663% T QB SER 13 - HA SER 37 5.556% * 0.5180% (0.65 1.0 10.00 0.02 0.02) = 0.518% T QB SER 13 - HA THR 46 5.556% * 0.5132% (0.64 1.0 10.00 0.02 0.02) = 0.513% T HB3 SER 37 - HA SER 13 5.556% * 0.3574% (0.45 1.0 10.00 0.02 0.02) = 0.357% HB THR 118 - HA SER 37 5.556% * 0.0799% (1.00 1.0 1.00 0.02 0.02) = 0.080% HB THR 118 - HA THR 46 5.556% * 0.0792% (0.99 1.0 1.00 0.02 0.02) = 0.079% HA ILE 89 - HA SER 37 5.556% * 0.0669% (0.84 1.0 1.00 0.02 0.02) = 0.067% HA ILE 89 - HA THR 46 5.556% * 0.0663% (0.83 1.0 1.00 0.02 0.02) = 0.066% HB THR 39 - HA THR 46 5.556% * 0.0545% (0.68 1.0 1.00 0.02 0.02) = 0.054% HB THR 118 - HA SER 13 5.556% * 0.0427% (0.53 1.0 1.00 0.02 0.02) = 0.043% HA ILE 89 - HA SER 13 5.556% * 0.0357% (0.45 1.0 1.00 0.02 0.02) = 0.036% HB THR 39 - HA SER 13 5.556% * 0.0294% (0.37 1.0 1.00 0.02 0.02) = 0.029% HB3 SER 82 - HA SER 37 5.556% * 0.0273% (0.34 1.0 1.00 0.02 0.02) = 0.027% HB3 SER 82 - HA THR 46 5.556% * 0.0271% (0.34 1.0 1.00 0.02 0.02) = 0.027% HB3 SER 82 - HA SER 13 5.556% * 0.0146% (0.18 1.0 1.00 0.02 0.02) = 0.015% Peak 341 (4.42, 4.03, 64.19 ppm): 8 chemical-shift based assignments, quality = 0.982, support = 2.41, residual support = 27.2: * O T HA SER 37 - HB2 SER 37 12.500% * 98.1694% (1.00 10.0 10.00 2.46 27.67) = 98.169% kept T HA THR 46 - HB2 SER 37 12.500% * 0.9730% (0.99 1.0 10.00 0.02 0.02) = 0.973% T HA SER 13 - HB2 SER 37 12.500% * 0.5558% (0.57 1.0 10.00 0.02 0.02) = 0.556% HA GLN 17 - HB2 SER 37 12.500% * 0.0982% (1.00 1.0 1.00 0.02 0.02) = 0.098% HA VAL 42 - HB2 SER 37 12.500% * 0.0595% (0.61 1.0 1.00 0.02 0.02) = 0.060% HA GLU- 15 - HB2 SER 37 12.500% * 0.0556% (0.57 1.0 1.00 0.02 0.02) = 0.056% HA PRO 58 - HB2 SER 37 12.500% * 0.0516% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA LEU 40 - HB2 SER 37 12.500% * 0.0368% (0.38 1.0 1.00 0.02 0.31) = 0.037% Peak 342 (4.03, 4.03, 64.19 ppm): 1 diagonal assignment: * HB2 SER 37 - HB2 SER 37 (1.00) kept Peak 343 (3.88, 4.03, 64.19 ppm): 6 chemical-shift based assignments, quality = 0.825, support = 1.92, residual support = 26.1: * O T HB3 SER 37 - HB2 SER 37 16.667% * 94.1024% (0.84 10.0 10.00 2.00 27.67) = 94.102% kept HB THR 39 - HB2 SER 37 16.667% * 3.7582% (0.69 1.0 1.00 0.97 2.53) = 3.758% kept HB THR 118 - HB2 SER 37 16.667% * 1.2780% (1.00 1.0 1.00 0.23 0.02) = 1.278% kept T QB SER 13 - HB2 SER 37 16.667% * 0.7288% (0.65 1.0 10.00 0.02 0.02) = 0.729% HA ILE 89 - HB2 SER 37 16.667% * 0.0941% (0.84 1.0 1.00 0.02 0.02) = 0.094% HB3 SER 82 - HB2 SER 37 16.667% * 0.0384% (0.34 1.0 1.00 0.02 0.02) = 0.038% Peak 344 (4.42, 3.88, 64.19 ppm): 16 chemical-shift based assignments, quality = 0.675, support = 2.24, residual support = 20.3: * O T HA SER 37 - HB3 SER 37 6.250% * 68.0513% (0.84 10.0 10.00 2.46 27.67) = 68.051% kept O T HA SER 13 - QB SER 13 6.250% * 29.4827% (0.36 10.0 10.00 1.93 4.91) = 29.483% kept T HA THR 46 - HB3 SER 37 6.250% * 0.6745% (0.83 1.0 10.00 0.02 0.02) = 0.674% T HA SER 37 - QB SER 13 6.250% * 0.5208% (0.64 1.0 10.00 0.02 0.02) = 0.521% T HA THR 46 - QB SER 13 6.250% * 0.5161% (0.63 1.0 10.00 0.02 0.02) = 0.516% T HA SER 13 - HB3 SER 37 6.250% * 0.3853% (0.47 1.0 10.00 0.02 0.02) = 0.385% HA GLN 17 - HB3 SER 37 6.250% * 0.0681% (0.84 1.0 1.00 0.02 0.02) = 0.068% HA GLN 17 - QB SER 13 6.250% * 0.0521% (0.64 1.0 1.00 0.02 0.02) = 0.052% HA VAL 42 - HB3 SER 37 6.250% * 0.0413% (0.51 1.0 1.00 0.02 0.02) = 0.041% HA GLU- 15 - HB3 SER 37 6.250% * 0.0385% (0.47 1.0 1.00 0.02 0.02) = 0.039% HA PRO 58 - HB3 SER 37 6.250% * 0.0358% (0.44 1.0 1.00 0.02 0.02) = 0.036% HA VAL 42 - QB SER 13 6.250% * 0.0316% (0.39 1.0 1.00 0.02 0.02) = 0.032% HA GLU- 15 - QB SER 13 6.250% * 0.0295% (0.36 1.0 1.00 0.02 0.02) = 0.029% HA PRO 58 - QB SER 13 6.250% * 0.0274% (0.34 1.0 1.00 0.02 0.02) = 0.027% HA LEU 40 - HB3 SER 37 6.250% * 0.0255% (0.31 1.0 1.00 0.02 0.31) = 0.026% HA LEU 40 - QB SER 13 6.250% * 0.0195% (0.24 1.0 1.00 0.02 0.02) = 0.020% Peak 345 (4.03, 3.88, 64.19 ppm): 10 chemical-shift based assignments, quality = 0.82, support = 1.96, residual support = 27.2: * O T HB2 SER 37 - HB3 SER 37 10.000% * 98.1382% (0.84 10.0 10.00 2.00 27.67) = 98.138% kept T HB2 SER 37 - QB SER 13 10.000% * 0.7510% (0.64 1.0 10.00 0.02 0.02) = 0.751% T HA VAL 70 - HB3 SER 37 10.000% * 0.4777% (0.41 1.0 10.00 0.02 0.02) = 0.478% T HA VAL 70 - QB SER 13 10.000% * 0.3655% (0.31 1.0 10.00 0.02 0.02) = 0.366% HA1 GLY 16 - HB3 SER 37 10.000% * 0.0820% (0.70 1.0 1.00 0.02 0.02) = 0.082% HA1 GLY 16 - QB SER 13 10.000% * 0.0627% (0.53 1.0 1.00 0.02 0.02) = 0.063% HA GLN 116 - HB3 SER 37 10.000% * 0.0478% (0.41 1.0 1.00 0.02 0.02) = 0.048% HA GLN 116 - QB SER 13 10.000% * 0.0366% (0.31 1.0 1.00 0.02 0.02) = 0.037% HA LYS+ 33 - HB3 SER 37 10.000% * 0.0218% (0.19 1.0 1.00 0.02 0.02) = 0.022% HA LYS+ 33 - QB SER 13 10.000% * 0.0167% (0.14 1.0 1.00 0.02 0.02) = 0.017% Peak 346 (3.88, 3.88, 64.19 ppm): 2 diagonal assignments: * HB3 SER 37 - HB3 SER 37 (0.70) kept QB SER 13 - QB SER 13 (0.41) kept Peak 347 (3.78, 3.78, 58.04 ppm): 2 diagonal assignments: * HA LYS+ 38 - HA LYS+ 38 (1.00) kept HA GLU- 100 - HA GLU- 100 (0.01) kept Peak 348 (2.18, 3.78, 58.04 ppm): 14 chemical-shift based assignments, quality = 0.997, support = 6.44, residual support = 185.2: * O T HB2 LYS+ 38 - HA LYS+ 38 7.143% * 99.6880% (1.00 10.0 10.00 6.46 185.76) = 99.688% kept HG3 GLU- 29 - HA LYS+ 38 7.143% * 0.0724% (0.73 1.0 1.00 0.02 0.02) = 0.072% T HB2 LYS+ 38 - HA GLU- 100 7.143% * 0.0602% (0.06 1.0 10.00 0.02 0.26) = 0.060% HB2 GLN 90 - HA LYS+ 38 7.143% * 0.0524% (0.53 1.0 1.00 0.02 0.02) = 0.052% HB2 GLU- 25 - HA LYS+ 38 7.143% * 0.0340% (0.34 1.0 1.00 0.02 0.02) = 0.034% HB3 GLU- 29 - HA LYS+ 38 7.143% * 0.0340% (0.34 1.0 1.00 0.02 0.02) = 0.034% QG GLN 17 - HA LYS+ 38 7.143% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.025% HB VAL 70 - HA LYS+ 38 7.143% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% HG3 GLU- 29 - HA GLU- 100 7.143% * 0.0044% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB2 GLN 90 - HA GLU- 100 7.143% * 0.0032% (0.03 1.0 1.00 0.02 0.02) = 0.003% HB2 GLU- 25 - HA GLU- 100 7.143% * 0.0021% (0.02 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 29 - HA GLU- 100 7.143% * 0.0021% (0.02 1.0 1.00 0.02 0.02) = 0.002% QG GLN 17 - HA GLU- 100 7.143% * 0.0015% (0.02 1.0 1.00 0.02 0.02) = 0.002% HB VAL 70 - HA GLU- 100 7.143% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 349 (1.88, 3.78, 58.04 ppm): 26 chemical-shift based assignments, quality = 0.921, support = 4.82, residual support = 155.7: * O T HB3 LYS+ 38 - HA LYS+ 38 3.846% * 83.7888% (1.00 10.0 10.00 5.68 185.76) = 83.789% kept T HB3 PRO 58 - HA LYS+ 38 3.846% * 10.7614% (0.65 1.0 10.00 0.40 0.02) = 10.761% kept T HG2 ARG+ 54 - HA LYS+ 38 3.846% * 4.6997% (0.28 1.0 10.00 0.40 0.67) = 4.700% kept T HG3 PRO 68 - HA LYS+ 38 3.846% * 0.1865% (0.22 1.0 10.00 0.02 0.02) = 0.187% HB ILE 56 - HA LYS+ 38 3.846% * 0.0809% (0.97 1.0 1.00 0.02 0.02) = 0.081% HB3 GLN 30 - HA LYS+ 38 3.846% * 0.0793% (0.95 1.0 1.00 0.02 0.02) = 0.079% HB2 MET 92 - HA LYS+ 38 3.846% * 0.0700% (0.84 1.0 1.00 0.02 0.02) = 0.070% QB LYS+ 106 - HA LYS+ 38 3.846% * 0.0508% (0.61 1.0 1.00 0.02 0.02) = 0.051% T HB3 LYS+ 38 - HA GLU- 100 3.846% * 0.0506% (0.06 1.0 10.00 0.02 0.26) = 0.051% QB LYS+ 81 - HA LYS+ 38 3.846% * 0.0474% (0.57 1.0 1.00 0.02 0.02) = 0.047% HB3 GLN 90 - HA LYS+ 38 3.846% * 0.0408% (0.49 1.0 1.00 0.02 0.02) = 0.041% QB LYS+ 33 - HA LYS+ 38 3.846% * 0.0344% (0.41 1.0 1.00 0.02 0.02) = 0.034% T HB3 PRO 58 - HA GLU- 100 3.846% * 0.0328% (0.04 1.0 10.00 0.02 0.02) = 0.033% HB3 ASP- 105 - HA LYS+ 38 3.846% * 0.0259% (0.31 1.0 1.00 0.02 0.02) = 0.026% HB ILE 103 - HA LYS+ 38 3.846% * 0.0209% (0.25 1.0 1.00 0.02 0.02) = 0.021% HB ILE 56 - HA GLU- 100 3.846% * 0.0049% (0.06 1.0 1.00 0.02 0.02) = 0.005% HB3 GLN 30 - HA GLU- 100 3.846% * 0.0048% (0.06 1.0 1.00 0.02 0.02) = 0.005% HB2 MET 92 - HA GLU- 100 3.846% * 0.0042% (0.05 1.0 1.00 0.02 0.02) = 0.004% QB LYS+ 106 - HA GLU- 100 3.846% * 0.0031% (0.04 1.0 1.00 0.02 0.02) = 0.003% QB LYS+ 81 - HA GLU- 100 3.846% * 0.0029% (0.03 1.0 1.00 0.02 0.02) = 0.003% HB3 GLN 90 - HA GLU- 100 3.846% * 0.0025% (0.03 1.0 1.00 0.02 0.02) = 0.002% QB LYS+ 33 - HA GLU- 100 3.846% * 0.0021% (0.02 1.0 1.00 0.02 0.02) = 0.002% HB3 ASP- 105 - HA GLU- 100 3.846% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.002% HG2 ARG+ 54 - HA GLU- 100 3.846% * 0.0014% (0.02 1.0 1.00 0.02 0.02) = 0.001% HB ILE 103 - HA GLU- 100 3.846% * 0.0013% (0.02 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 68 - HA GLU- 100 3.846% * 0.0011% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 350 (1.32, 3.78, 58.04 ppm): 22 chemical-shift based assignments, quality = 0.909, support = 6.09, residual support = 167.5: * O T HG2 LYS+ 38 - HA LYS+ 38 4.545% * 89.3298% (1.00 10.0 10.00 6.46 185.76) = 89.330% kept T HG2 LYS+ 99 - HA GLU- 100 4.545% * 5.2910% (0.06 1.0 10.00 5.46 28.49) = 5.291% kept T HG2 LYS+ 38 - HA GLU- 100 4.545% * 2.8934% (0.06 1.0 10.00 1.07 0.26) = 2.893% kept QB ALA 88 - HA LYS+ 38 4.545% * 1.2546% (0.84 1.0 1.00 0.34 0.02) = 1.255% kept T HG2 LYS+ 99 - HA LYS+ 38 4.545% * 0.8756% (0.98 1.0 10.00 0.02 0.62) = 0.876% HG2 LYS+ 111 - HA LYS+ 38 4.545% * 0.0715% (0.80 1.0 1.00 0.02 0.02) = 0.072% HB2 LEU 31 - HA LYS+ 38 4.545% * 0.0649% (0.73 1.0 1.00 0.02 0.02) = 0.065% HB3 LEU 80 - HA LYS+ 38 4.545% * 0.0506% (0.57 1.0 1.00 0.02 0.02) = 0.051% QG2 THR 77 - HA LYS+ 38 4.545% * 0.0400% (0.45 1.0 1.00 0.02 0.02) = 0.040% HB2 LEU 63 - HA LYS+ 38 4.545% * 0.0400% (0.45 1.0 1.00 0.02 0.02) = 0.040% HB3 ASP- 44 - HA LYS+ 38 4.545% * 0.0305% (0.34 1.0 1.00 0.02 0.02) = 0.030% QB ALA 124 - HA LYS+ 38 4.545% * 0.0199% (0.22 1.0 1.00 0.02 0.02) = 0.020% HG LEU 98 - HA LYS+ 38 4.545% * 0.0138% (0.15 1.0 1.00 0.02 0.02) = 0.014% QB ALA 88 - HA GLU- 100 4.545% * 0.0045% (0.05 1.0 1.00 0.02 0.25) = 0.005% HG2 LYS+ 111 - HA GLU- 100 4.545% * 0.0043% (0.05 1.0 1.00 0.02 0.02) = 0.004% HB2 LEU 31 - HA GLU- 100 4.545% * 0.0039% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB3 LEU 80 - HA GLU- 100 4.545% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 77 - HA GLU- 100 4.545% * 0.0024% (0.03 1.0 1.00 0.02 0.17) = 0.002% HB2 LEU 63 - HA GLU- 100 4.545% * 0.0024% (0.03 1.0 1.00 0.02 0.02) = 0.002% HB3 ASP- 44 - HA GLU- 100 4.545% * 0.0018% (0.02 1.0 1.00 0.02 0.02) = 0.002% QB ALA 124 - HA GLU- 100 4.545% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.001% HG LEU 98 - HA GLU- 100 4.545% * 0.0008% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 351 (1.26, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 0.949, support = 5.96, residual support = 150.3: * O T HG3 LYS+ 38 - HA LYS+ 38 5.000% * 79.0505% (1.00 10.0 10.00 6.70 185.76) = 79.050% kept QG2 THR 39 - HA LYS+ 38 5.000% * 14.1285% (0.90 1.0 1.00 3.99 21.16) = 14.128% kept QG2 ILE 56 - HA LYS+ 38 5.000% * 2.1066% (0.95 1.0 1.00 0.56 0.02) = 2.107% kept T HG3 LYS+ 99 - HA GLU- 100 5.000% * 1.7928% (0.02 1.0 10.00 4.82 28.49) = 1.793% kept QB ALA 34 - HA LYS+ 38 5.000% * 1.4734% (0.80 1.0 1.00 0.47 0.02) = 1.473% kept T HG3 LYS+ 38 - HA GLU- 100 5.000% * 0.9244% (0.06 1.0 10.00 0.39 0.26) = 0.924% T HG3 LYS+ 99 - HA LYS+ 38 5.000% * 0.2967% (0.38 1.0 10.00 0.02 0.62) = 0.297% QB ALA 91 - HA LYS+ 38 5.000% * 0.0709% (0.90 1.0 1.00 0.02 0.02) = 0.071% HG13 ILE 19 - HA LYS+ 38 5.000% * 0.0448% (0.57 1.0 1.00 0.02 0.02) = 0.045% QG2 THR 23 - HA LYS+ 38 5.000% * 0.0354% (0.45 1.0 1.00 0.02 0.02) = 0.035% HG2 LYS+ 74 - HA LYS+ 38 5.000% * 0.0270% (0.34 1.0 1.00 0.02 0.02) = 0.027% HG LEU 71 - HA LYS+ 38 5.000% * 0.0244% (0.31 1.0 1.00 0.02 0.02) = 0.024% QG2 ILE 56 - HA GLU- 100 5.000% * 0.0045% (0.06 1.0 1.00 0.02 0.02) = 0.005% QB ALA 91 - HA GLU- 100 5.000% * 0.0043% (0.05 1.0 1.00 0.02 0.02) = 0.004% QG2 THR 39 - HA GLU- 100 5.000% * 0.0043% (0.05 1.0 1.00 0.02 0.02) = 0.004% QB ALA 34 - HA GLU- 100 5.000% * 0.0038% (0.05 1.0 1.00 0.02 0.02) = 0.004% HG13 ILE 19 - HA GLU- 100 5.000% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 23 - HA GLU- 100 5.000% * 0.0021% (0.03 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 74 - HA GLU- 100 5.000% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.002% HG LEU 71 - HA GLU- 100 5.000% * 0.0015% (0.02 1.0 1.00 0.02 0.02) = 0.001% Peak 352 (1.67, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 0.97, support = 5.4, residual support = 180.2: * T QD LYS+ 38 - HA LYS+ 38 5.000% * 97.0123% (1.00 10.00 5.57 185.76) = 97.012% kept T HB VAL 83 - HA LYS+ 38 5.000% * 0.9362% (0.97 10.00 0.02 0.02) = 0.936% T QD LYS+ 65 - HA LYS+ 38 5.000% * 0.8955% (0.92 10.00 0.02 0.02) = 0.896% T HD2 LYS+ 74 - HA LYS+ 38 5.000% * 0.3309% (0.34 10.00 0.02 0.02) = 0.331% T HD2 LYS+ 111 - HA LYS+ 38 5.000% * 0.2994% (0.31 10.00 0.02 0.02) = 0.299% HB2 LYS+ 121 - HA LYS+ 38 5.000% * 0.0870% (0.90 1.00 0.02 0.02) = 0.087% QD LYS+ 102 - HA LYS+ 38 5.000% * 0.0777% (0.80 1.00 0.02 0.54) = 0.078% HG3 PRO 93 - HA LYS+ 38 5.000% * 0.0588% (0.61 1.00 0.02 0.02) = 0.059% T QD LYS+ 38 - HA GLU- 100 5.000% * 0.0586% (0.06 10.00 0.02 0.26) = 0.059% T HB VAL 83 - HA GLU- 100 5.000% * 0.0566% (0.06 10.00 0.02 0.02) = 0.057% HB2 LEU 123 - HA LYS+ 38 5.000% * 0.0549% (0.57 1.00 0.02 0.02) = 0.055% T QD LYS+ 65 - HA GLU- 100 5.000% * 0.0541% (0.06 10.00 0.02 0.02) = 0.054% HB3 MET 92 - HA LYS+ 38 5.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.022% T HD2 LYS+ 74 - HA GLU- 100 5.000% * 0.0200% (0.02 10.00 0.02 0.02) = 0.020% T HD2 LYS+ 111 - HA GLU- 100 5.000% * 0.0181% (0.02 10.00 0.02 0.02) = 0.018% HB2 LYS+ 121 - HA GLU- 100 5.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.005% QD LYS+ 102 - HA GLU- 100 5.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.005% HG3 PRO 93 - HA GLU- 100 5.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.004% HB2 LEU 123 - HA GLU- 100 5.000% * 0.0033% (0.03 1.00 0.02 0.02) = 0.003% HB3 MET 92 - HA GLU- 100 5.000% * 0.0013% (0.01 1.00 0.02 0.02) = 0.001% Peak 353 (3.78, 2.18, 29.57 ppm): 5 chemical-shift based assignments, quality = 0.997, support = 6.44, residual support = 185.2: * O T HA LYS+ 38 - HB2 LYS+ 38 20.000% * 99.6785% (1.00 10.0 10.00 6.46 185.76) = 99.678% kept T HA GLU- 100 - HB2 LYS+ 38 20.000% * 0.2219% (0.22 1.0 10.00 0.02 0.26) = 0.222% HA VAL 24 - HB2 LYS+ 38 20.000% * 0.0645% (0.65 1.0 1.00 0.02 0.02) = 0.064% HA VAL 83 - HB2 LYS+ 38 20.000% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% HD2 PRO 58 - HB2 LYS+ 38 20.000% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 354 (2.18, 2.18, 29.57 ppm): 1 diagonal assignment: * HB2 LYS+ 38 - HB2 LYS+ 38 (1.00) kept Peak 355 (1.88, 2.18, 29.57 ppm): 13 chemical-shift based assignments, quality = 0.983, support = 5.39, residual support = 180.8: * O T HB3 LYS+ 38 - HB2 LYS+ 38 7.692% * 97.3088% (1.00 10.0 10.00 5.53 185.76) = 97.309% kept T HB3 GLN 90 - HB2 LYS+ 38 7.692% * 2.1039% (0.49 1.0 10.00 0.09 0.02) = 2.104% kept HB ILE 56 - HB2 LYS+ 38 7.692% * 0.0939% (0.97 1.0 1.00 0.02 0.02) = 0.094% HB3 GLN 30 - HB2 LYS+ 38 7.692% * 0.0921% (0.95 1.0 1.00 0.02 0.02) = 0.092% HB2 MET 92 - HB2 LYS+ 38 7.692% * 0.0813% (0.84 1.0 1.00 0.02 0.02) = 0.081% HB3 PRO 58 - HB2 LYS+ 38 7.692% * 0.0629% (0.65 1.0 1.00 0.02 0.02) = 0.063% QB LYS+ 106 - HB2 LYS+ 38 7.692% * 0.0590% (0.61 1.0 1.00 0.02 0.02) = 0.059% QB LYS+ 81 - HB2 LYS+ 38 7.692% * 0.0551% (0.57 1.0 1.00 0.02 0.02) = 0.055% QB LYS+ 33 - HB2 LYS+ 38 7.692% * 0.0400% (0.41 1.0 1.00 0.02 0.02) = 0.040% HB3 ASP- 105 - HB2 LYS+ 38 7.692% * 0.0300% (0.31 1.0 1.00 0.02 0.02) = 0.030% HG2 ARG+ 54 - HB2 LYS+ 38 7.692% * 0.0271% (0.28 1.0 1.00 0.02 0.67) = 0.027% HB ILE 103 - HB2 LYS+ 38 7.692% * 0.0243% (0.25 1.0 1.00 0.02 0.02) = 0.024% HG3 PRO 68 - HB2 LYS+ 38 7.692% * 0.0217% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 356 (1.32, 2.18, 29.57 ppm): 11 chemical-shift based assignments, quality = 0.982, support = 6.2, residual support = 177.9: * O T HG2 LYS+ 38 - HB2 LYS+ 38 9.091% * 95.7738% (1.00 10.0 10.00 6.45 185.76) = 95.774% kept QB ALA 88 - HB2 LYS+ 38 9.091% * 2.9323% (0.84 1.0 1.00 0.73 0.02) = 2.932% kept T HG2 LYS+ 99 - HB2 LYS+ 38 9.091% * 0.9388% (0.98 1.0 10.00 0.02 0.62) = 0.939% HG2 LYS+ 111 - HB2 LYS+ 38 9.091% * 0.0767% (0.80 1.0 1.00 0.02 0.02) = 0.077% HB2 LEU 31 - HB2 LYS+ 38 9.091% * 0.0695% (0.73 1.0 1.00 0.02 0.02) = 0.070% HB3 LEU 80 - HB2 LYS+ 38 9.091% * 0.0542% (0.57 1.0 1.00 0.02 0.02) = 0.054% QG2 THR 77 - HB2 LYS+ 38 9.091% * 0.0429% (0.45 1.0 1.00 0.02 0.02) = 0.043% HB2 LEU 63 - HB2 LYS+ 38 9.091% * 0.0429% (0.45 1.0 1.00 0.02 0.02) = 0.043% HB3 ASP- 44 - HB2 LYS+ 38 9.091% * 0.0327% (0.34 1.0 1.00 0.02 0.02) = 0.033% QB ALA 124 - HB2 LYS+ 38 9.091% * 0.0213% (0.22 1.0 1.00 0.02 0.02) = 0.021% HG LEU 98 - HB2 LYS+ 38 9.091% * 0.0148% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 357 (1.26, 2.18, 29.57 ppm): 10 chemical-shift based assignments, quality = 0.977, support = 5.67, residual support = 160.0: * O T HG3 LYS+ 38 - HB2 LYS+ 38 10.000% * 84.6295% (1.00 10.0 10.00 6.14 185.76) = 84.630% kept QG2 THR 39 - HB2 LYS+ 38 10.000% * 13.3965% (0.90 1.0 1.00 3.53 21.16) = 13.396% kept QB ALA 34 - HB2 LYS+ 38 10.000% * 1.3596% (0.80 1.0 1.00 0.40 0.02) = 1.360% kept T HG3 LYS+ 99 - HB2 LYS+ 38 10.000% * 0.3176% (0.38 1.0 10.00 0.02 0.62) = 0.318% QG2 ILE 56 - HB2 LYS+ 38 10.000% * 0.0801% (0.95 1.0 1.00 0.02 0.02) = 0.080% QB ALA 91 - HB2 LYS+ 38 10.000% * 0.0759% (0.90 1.0 1.00 0.02 0.02) = 0.076% HG13 ILE 19 - HB2 LYS+ 38 10.000% * 0.0479% (0.57 1.0 1.00 0.02 0.02) = 0.048% QG2 THR 23 - HB2 LYS+ 38 10.000% * 0.0379% (0.45 1.0 1.00 0.02 0.02) = 0.038% HG2 LYS+ 74 - HB2 LYS+ 38 10.000% * 0.0289% (0.34 1.0 1.00 0.02 0.02) = 0.029% HG LEU 71 - HB2 LYS+ 38 10.000% * 0.0261% (0.31 1.0 1.00 0.02 0.02) = 0.026% Peak 359 (3.78, 1.88, 29.57 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 5.65, residual support = 184.9: * O T HA LYS+ 38 - HB3 LYS+ 38 20.000% * 99.5407% (1.00 10.0 10.00 5.68 185.76) = 99.541% kept T HA GLU- 100 - HB3 LYS+ 38 20.000% * 0.2216% (0.22 1.0 10.00 0.02 0.26) = 0.222% T HD2 PRO 58 - HB3 LYS+ 38 20.000% * 0.1536% (0.15 1.0 10.00 0.02 0.02) = 0.154% HA VAL 24 - HB3 LYS+ 38 20.000% * 0.0644% (0.65 1.0 1.00 0.02 0.02) = 0.064% HA VAL 83 - HB3 LYS+ 38 20.000% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 360 (2.18, 1.88, 29.57 ppm): 7 chemical-shift based assignments, quality = 0.993, support = 5.5, residual support = 184.4: * O T HB2 LYS+ 38 - HB3 LYS+ 38 14.286% * 99.2933% (1.00 10.0 10.00 5.53 185.76) = 99.293% kept T HB2 GLN 90 - HB3 LYS+ 38 14.286% * 0.5224% (0.53 1.0 10.00 0.02 0.02) = 0.522% HG3 GLU- 29 - HB3 LYS+ 38 14.286% * 0.0721% (0.73 1.0 1.00 0.02 0.02) = 0.072% HB2 GLU- 25 - HB3 LYS+ 38 14.286% * 0.0339% (0.34 1.0 1.00 0.02 0.02) = 0.034% HB3 GLU- 29 - HB3 LYS+ 38 14.286% * 0.0339% (0.34 1.0 1.00 0.02 0.02) = 0.034% QG GLN 17 - HB3 LYS+ 38 14.286% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.025% HB VAL 70 - HB3 LYS+ 38 14.286% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 361 (1.88, 1.88, 29.57 ppm): 1 diagonal assignment: * HB3 LYS+ 38 - HB3 LYS+ 38 (1.00) kept Peak 362 (1.32, 1.88, 29.57 ppm): 11 chemical-shift based assignments, quality = 0.982, support = 5.51, residual support = 182.4: * O T HG2 LYS+ 38 - HB3 LYS+ 38 9.091% * 98.2151% (1.00 10.0 10.00 5.61 185.76) = 98.215% kept T HG2 LYS+ 99 - HB3 LYS+ 38 9.091% * 0.9627% (0.98 1.0 10.00 0.02 0.62) = 0.963% QB ALA 88 - HB3 LYS+ 38 9.091% * 0.4580% (0.84 1.0 1.00 0.11 0.02) = 0.458% HG2 LYS+ 111 - HB3 LYS+ 38 9.091% * 0.0786% (0.80 1.0 1.00 0.02 0.02) = 0.079% HB2 LEU 31 - HB3 LYS+ 38 9.091% * 0.0713% (0.73 1.0 1.00 0.02 0.02) = 0.071% HB3 LEU 80 - HB3 LYS+ 38 9.091% * 0.0556% (0.57 1.0 1.00 0.02 0.02) = 0.056% QG2 THR 77 - HB3 LYS+ 38 9.091% * 0.0440% (0.45 1.0 1.00 0.02 0.02) = 0.044% HB2 LEU 63 - HB3 LYS+ 38 9.091% * 0.0440% (0.45 1.0 1.00 0.02 0.02) = 0.044% HB3 ASP- 44 - HB3 LYS+ 38 9.091% * 0.0335% (0.34 1.0 1.00 0.02 0.02) = 0.034% QB ALA 124 - HB3 LYS+ 38 9.091% * 0.0219% (0.22 1.0 1.00 0.02 0.02) = 0.022% HG LEU 98 - HB3 LYS+ 38 9.091% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 363 (1.26, 1.88, 29.57 ppm): 10 chemical-shift based assignments, quality = 0.972, support = 5.14, residual support = 161.9: * O T HG3 LYS+ 38 - HB3 LYS+ 38 10.000% * 85.6858% (1.00 10.0 10.00 5.49 185.76) = 85.686% kept QG2 THR 39 - HB3 LYS+ 38 10.000% * 12.8940% (0.90 1.0 1.00 3.36 21.16) = 12.894% kept T QG2 ILE 56 - HB3 LYS+ 38 10.000% * 0.8106% (0.95 1.0 10.00 0.02 0.02) = 0.811% T HG3 LYS+ 99 - HB3 LYS+ 38 10.000% * 0.3216% (0.38 1.0 10.00 0.02 0.62) = 0.322% QB ALA 91 - HB3 LYS+ 38 10.000% * 0.0768% (0.90 1.0 1.00 0.02 0.02) = 0.077% QB ALA 34 - HB3 LYS+ 38 10.000% * 0.0686% (0.80 1.0 1.00 0.02 0.02) = 0.069% HG13 ILE 19 - HB3 LYS+ 38 10.000% * 0.0485% (0.57 1.0 1.00 0.02 0.02) = 0.049% QG2 THR 23 - HB3 LYS+ 38 10.000% * 0.0384% (0.45 1.0 1.00 0.02 0.02) = 0.038% HG2 LYS+ 74 - HB3 LYS+ 38 10.000% * 0.0292% (0.34 1.0 1.00 0.02 0.02) = 0.029% HG LEU 71 - HB3 LYS+ 38 10.000% * 0.0264% (0.31 1.0 1.00 0.02 0.02) = 0.026% Peak 364 (1.67, 1.88, 29.57 ppm): 10 chemical-shift based assignments, quality = 0.981, support = 4.54, residual support = 182.2: * O T QD LYS+ 38 - HB3 LYS+ 38 10.000% * 98.0597% (1.00 10.0 10.00 4.63 185.76) = 98.060% kept T QD LYS+ 65 - HB3 LYS+ 38 10.000% * 0.9052% (0.92 1.0 10.00 0.02 0.02) = 0.905% T HD2 LYS+ 74 - HB3 LYS+ 38 10.000% * 0.3345% (0.34 1.0 10.00 0.02 0.02) = 0.334% T HD2 LYS+ 111 - HB3 LYS+ 38 10.000% * 0.3027% (0.31 1.0 10.00 0.02 0.02) = 0.303% HB VAL 83 - HB3 LYS+ 38 10.000% * 0.0946% (0.97 1.0 1.00 0.02 0.02) = 0.095% HB2 LYS+ 121 - HB3 LYS+ 38 10.000% * 0.0879% (0.90 1.0 1.00 0.02 0.02) = 0.088% QD LYS+ 102 - HB3 LYS+ 38 10.000% * 0.0785% (0.80 1.0 1.00 0.02 0.54) = 0.079% HG3 PRO 93 - HB3 LYS+ 38 10.000% * 0.0595% (0.61 1.0 1.00 0.02 0.02) = 0.059% HB2 LEU 123 - HB3 LYS+ 38 10.000% * 0.0555% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB3 MET 92 - HB3 LYS+ 38 10.000% * 0.0218% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 365 (3.78, 1.32, 25.69 ppm): 10 chemical-shift based assignments, quality = 0.87, support = 5.84, residual support = 158.4: * O T HA LYS+ 38 - HG2 LYS+ 38 10.000% * 84.4588% (1.00 10.0 10.00 6.46 185.76) = 84.459% kept T HA GLU- 100 - HG2 LYS+ 38 10.000% * 10.0791% (0.22 1.0 10.00 1.07 0.26) = 10.079% kept T HA GLU- 100 - HG2 LYS+ 99 10.000% * 5.1245% (0.06 1.0 10.00 5.46 28.49) = 5.125% kept T HA LYS+ 38 - HG2 LYS+ 99 10.000% * 0.2302% (0.27 1.0 10.00 0.02 0.62) = 0.230% HA VAL 24 - HG2 LYS+ 38 10.000% * 0.0546% (0.65 1.0 1.00 0.02 0.02) = 0.055% HA VAL 83 - HG2 LYS+ 38 10.000% * 0.0167% (0.20 1.0 1.00 0.02 0.02) = 0.017% HA VAL 24 - HG2 LYS+ 99 10.000% * 0.0149% (0.18 1.0 1.00 0.02 0.02) = 0.015% HD2 PRO 58 - HG2 LYS+ 38 10.000% * 0.0130% (0.15 1.0 1.00 0.02 0.02) = 0.013% HA VAL 83 - HG2 LYS+ 99 10.000% * 0.0046% (0.05 1.0 1.00 0.02 0.02) = 0.005% HD2 PRO 58 - HG2 LYS+ 99 10.000% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.004% Peak 366 (2.18, 1.32, 25.69 ppm): 14 chemical-shift based assignments, quality = 0.986, support = 6.32, residual support = 181.4: * O T HB2 LYS+ 38 - HG2 LYS+ 38 7.143% * 97.6563% (1.00 10.0 10.00 6.45 185.76) = 97.656% kept HB2 GLN 90 - HG2 LYS+ 38 7.143% * 1.8330% (0.53 1.0 1.00 0.71 0.02) = 1.833% kept T HB2 LYS+ 38 - HG2 LYS+ 99 7.143% * 0.2661% (0.27 1.0 10.00 0.02 0.62) = 0.266% HG3 GLU- 29 - HG2 LYS+ 38 7.143% * 0.0709% (0.73 1.0 1.00 0.02 0.02) = 0.071% HB2 GLU- 25 - HG2 LYS+ 38 7.143% * 0.0333% (0.34 1.0 1.00 0.02 0.02) = 0.033% HB3 GLU- 29 - HG2 LYS+ 38 7.143% * 0.0333% (0.34 1.0 1.00 0.02 0.02) = 0.033% QG GLN 17 - HG2 LYS+ 38 7.143% * 0.0244% (0.25 1.0 1.00 0.02 0.02) = 0.024% HB VAL 70 - HG2 LYS+ 38 7.143% * 0.0193% (0.20 1.0 1.00 0.02 0.02) = 0.019% HG3 GLU- 29 - HG2 LYS+ 99 7.143% * 0.0193% (0.20 1.0 1.00 0.02 0.02) = 0.019% HB2 GLN 90 - HG2 LYS+ 99 7.143% * 0.0140% (0.14 1.0 1.00 0.02 0.02) = 0.014% HB2 GLU- 25 - HG2 LYS+ 99 7.143% * 0.0091% (0.09 1.0 1.00 0.02 0.02) = 0.009% HB3 GLU- 29 - HG2 LYS+ 99 7.143% * 0.0091% (0.09 1.0 1.00 0.02 0.02) = 0.009% QG GLN 17 - HG2 LYS+ 99 7.143% * 0.0066% (0.07 1.0 1.00 0.02 0.02) = 0.007% HB VAL 70 - HG2 LYS+ 99 7.143% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.005% Peak 367 (1.88, 1.32, 25.69 ppm): 26 chemical-shift based assignments, quality = 0.989, support = 5.55, residual support = 183.7: * O T HB3 LYS+ 38 - HG2 LYS+ 38 3.846% * 98.9095% (1.00 10.0 10.00 5.61 185.76) = 98.909% kept T HB3 LYS+ 38 - HG2 LYS+ 99 3.846% * 0.2696% (0.27 1.0 10.00 0.02 0.62) = 0.270% HB ILE 56 - HG2 LYS+ 38 3.846% * 0.0955% (0.97 1.0 1.00 0.02 0.02) = 0.095% HB3 GLN 30 - HG2 LYS+ 38 3.846% * 0.0936% (0.95 1.0 1.00 0.02 0.02) = 0.094% HB2 MET 92 - HG2 LYS+ 38 3.846% * 0.0826% (0.84 1.0 1.00 0.02 0.02) = 0.083% HB3 PRO 58 - HG2 LYS+ 38 3.846% * 0.0640% (0.65 1.0 1.00 0.02 0.02) = 0.064% QB LYS+ 106 - HG2 LYS+ 38 3.846% * 0.0600% (0.61 1.0 1.00 0.02 0.02) = 0.060% QB LYS+ 81 - HG2 LYS+ 38 3.846% * 0.0560% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB3 GLN 90 - HG2 LYS+ 38 3.846% * 0.0481% (0.49 1.0 1.00 0.02 0.02) = 0.048% QB LYS+ 33 - HG2 LYS+ 38 3.846% * 0.0407% (0.41 1.0 1.00 0.02 0.02) = 0.041% HB3 ASP- 105 - HG2 LYS+ 38 3.846% * 0.0305% (0.31 1.0 1.00 0.02 0.02) = 0.031% HG2 ARG+ 54 - HG2 LYS+ 38 3.846% * 0.0275% (0.28 1.0 1.00 0.02 0.67) = 0.028% HB ILE 56 - HG2 LYS+ 99 3.846% * 0.0260% (0.26 1.0 1.00 0.02 0.02) = 0.026% HB3 GLN 30 - HG2 LYS+ 99 3.846% * 0.0255% (0.26 1.0 1.00 0.02 0.02) = 0.025% HB ILE 103 - HG2 LYS+ 38 3.846% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.025% HB2 MET 92 - HG2 LYS+ 99 3.846% * 0.0225% (0.23 1.0 1.00 0.02 0.02) = 0.023% HG3 PRO 68 - HG2 LYS+ 38 3.846% * 0.0220% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB3 PRO 58 - HG2 LYS+ 99 3.846% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.017% QB LYS+ 106 - HG2 LYS+ 99 3.846% * 0.0163% (0.17 1.0 1.00 0.02 0.02) = 0.016% QB LYS+ 81 - HG2 LYS+ 99 3.846% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB3 GLN 90 - HG2 LYS+ 99 3.846% * 0.0131% (0.13 1.0 1.00 0.02 0.02) = 0.013% QB LYS+ 33 - HG2 LYS+ 99 3.846% * 0.0111% (0.11 1.0 1.00 0.02 0.02) = 0.011% HB3 ASP- 105 - HG2 LYS+ 99 3.846% * 0.0083% (0.08 1.0 1.00 0.02 1.88) = 0.008% HG2 ARG+ 54 - HG2 LYS+ 99 3.846% * 0.0075% (0.08 1.0 1.00 0.02 0.02) = 0.007% HB ILE 103 - HG2 LYS+ 99 3.846% * 0.0067% (0.07 1.0 1.00 0.02 0.51) = 0.007% HG3 PRO 68 - HG2 LYS+ 99 3.846% * 0.0060% (0.06 1.0 1.00 0.02 0.02) = 0.006% Peak 368 (1.32, 1.32, 25.69 ppm): 2 diagonal assignments: * HG2 LYS+ 38 - HG2 LYS+ 38 (1.00) kept HG2 LYS+ 99 - HG2 LYS+ 99 (0.27) kept Peak 369 (1.26, 1.32, 25.69 ppm): 20 chemical-shift based assignments, quality = 0.861, support = 5.73, residual support = 146.9: * O T HG3 LYS+ 38 - HG2 LYS+ 38 5.000% * 71.9480% (1.00 10.0 10.00 6.70 185.76) = 71.948% kept QG2 THR 39 - HG2 LYS+ 38 5.000% * 11.7740% (0.90 1.0 1.00 3.65 21.16) = 11.774% kept O T HG3 LYS+ 99 - HG2 LYS+ 99 5.000% * 7.3591% (0.10 10.0 10.00 6.07 145.41) = 7.359% kept T HG3 LYS+ 99 - HG2 LYS+ 38 5.000% * 6.0806% (0.38 1.0 10.00 0.45 0.62) = 6.081% kept T HG3 LYS+ 38 - HG2 LYS+ 99 5.000% * 2.0086% (0.27 1.0 10.00 0.20 0.62) = 2.009% kept T HG2 LYS+ 74 - HG2 LYS+ 38 5.000% * 0.2454% (0.34 1.0 10.00 0.02 0.02) = 0.245% QG2 THR 23 - HG2 LYS+ 38 5.000% * 0.1688% (0.45 1.0 1.00 0.10 0.02) = 0.169% QG2 ILE 56 - HG2 LYS+ 38 5.000% * 0.0681% (0.95 1.0 1.00 0.02 0.02) = 0.068% T HG2 LYS+ 74 - HG2 LYS+ 99 5.000% * 0.0669% (0.09 1.0 10.00 0.02 0.02) = 0.067% QB ALA 91 - HG2 LYS+ 38 5.000% * 0.0645% (0.90 1.0 1.00 0.02 0.02) = 0.065% QB ALA 34 - HG2 LYS+ 38 5.000% * 0.0576% (0.80 1.0 1.00 0.02 0.02) = 0.058% HG13 ILE 19 - HG2 LYS+ 38 5.000% * 0.0407% (0.57 1.0 1.00 0.02 0.02) = 0.041% HG LEU 71 - HG2 LYS+ 38 5.000% * 0.0222% (0.31 1.0 1.00 0.02 0.02) = 0.022% QG2 ILE 56 - HG2 LYS+ 99 5.000% * 0.0185% (0.26 1.0 1.00 0.02 0.02) = 0.019% QB ALA 91 - HG2 LYS+ 99 5.000% * 0.0176% (0.24 1.0 1.00 0.02 0.02) = 0.018% QG2 THR 39 - HG2 LYS+ 99 5.000% * 0.0176% (0.24 1.0 1.00 0.02 0.02) = 0.018% QB ALA 34 - HG2 LYS+ 99 5.000% * 0.0157% (0.22 1.0 1.00 0.02 0.02) = 0.016% HG13 ILE 19 - HG2 LYS+ 99 5.000% * 0.0111% (0.15 1.0 1.00 0.02 0.02) = 0.011% QG2 THR 23 - HG2 LYS+ 99 5.000% * 0.0088% (0.12 1.0 1.00 0.02 0.02) = 0.009% HG LEU 71 - HG2 LYS+ 99 5.000% * 0.0061% (0.08 1.0 1.00 0.02 0.02) = 0.006% Peak 370 (1.67, 1.32, 25.69 ppm): 20 chemical-shift based assignments, quality = 0.964, support = 5.48, residual support = 179.1: * O T QD LYS+ 38 - HG2 LYS+ 38 5.000% * 96.4250% (1.00 10.0 10.00 5.69 185.76) = 96.425% kept T QD LYS+ 65 - HG2 LYS+ 38 5.000% * 0.8901% (0.92 1.0 10.00 0.02 0.02) = 0.890% T QD LYS+ 102 - HG2 LYS+ 38 5.000% * 0.7721% (0.80 1.0 10.00 0.02 0.54) = 0.772% T HD2 LYS+ 74 - HG2 LYS+ 38 5.000% * 0.3289% (0.34 1.0 10.00 0.02 0.02) = 0.329% T HD2 LYS+ 111 - HG2 LYS+ 38 5.000% * 0.2976% (0.31 1.0 10.00 0.02 0.02) = 0.298% T QD LYS+ 38 - HG2 LYS+ 99 5.000% * 0.2628% (0.27 1.0 10.00 0.02 0.62) = 0.263% T QD LYS+ 65 - HG2 LYS+ 99 5.000% * 0.2426% (0.25 1.0 10.00 0.02 0.02) = 0.243% T QD LYS+ 102 - HG2 LYS+ 99 5.000% * 0.2104% (0.22 1.0 10.00 0.02 0.42) = 0.210% HB VAL 83 - HG2 LYS+ 38 5.000% * 0.0931% (0.97 1.0 1.00 0.02 0.02) = 0.093% T HD2 LYS+ 74 - HG2 LYS+ 99 5.000% * 0.0896% (0.09 1.0 10.00 0.02 0.02) = 0.090% HB2 LYS+ 121 - HG2 LYS+ 38 5.000% * 0.0865% (0.90 1.0 1.00 0.02 0.02) = 0.086% T HD2 LYS+ 111 - HG2 LYS+ 99 5.000% * 0.0811% (0.08 1.0 10.00 0.02 0.02) = 0.081% HG3 PRO 93 - HG2 LYS+ 38 5.000% * 0.0585% (0.61 1.0 1.00 0.02 0.02) = 0.058% HB2 LEU 123 - HG2 LYS+ 38 5.000% * 0.0546% (0.57 1.0 1.00 0.02 0.02) = 0.055% HB VAL 83 - HG2 LYS+ 99 5.000% * 0.0254% (0.26 1.0 1.00 0.02 0.02) = 0.025% HB2 LYS+ 121 - HG2 LYS+ 99 5.000% * 0.0236% (0.24 1.0 1.00 0.02 0.02) = 0.024% HB3 MET 92 - HG2 LYS+ 38 5.000% * 0.0215% (0.22 1.0 1.00 0.02 0.02) = 0.021% HG3 PRO 93 - HG2 LYS+ 99 5.000% * 0.0159% (0.17 1.0 1.00 0.02 0.02) = 0.016% HB2 LEU 123 - HG2 LYS+ 99 5.000% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB3 MET 92 - HG2 LYS+ 99 5.000% * 0.0059% (0.06 1.0 1.00 0.02 0.02) = 0.006% Peak 371 (3.78, 1.26, 25.69 ppm): 10 chemical-shift based assignments, quality = 0.995, support = 6.67, residual support = 184.9: * O T HA LYS+ 38 - HG3 LYS+ 38 10.000% * 99.5416% (1.00 10.0 10.00 6.70 185.76) = 99.542% kept T HA GLU- 100 - HG3 LYS+ 38 10.000% * 0.2216% (0.22 1.0 10.00 0.02 0.26) = 0.222% T HA LYS+ 38 - HG3 LYS+ 99 10.000% * 0.1039% (0.10 1.0 10.00 0.02 0.62) = 0.104% HA VAL 24 - HG3 LYS+ 38 10.000% * 0.0644% (0.65 1.0 1.00 0.02 0.02) = 0.064% T HA GLU- 100 - HG3 LYS+ 99 10.000% * 0.0231% (0.02 1.0 10.00 0.02 28.49) = 0.023% HA VAL 83 - HG3 LYS+ 38 10.000% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% HD2 PRO 58 - HG3 LYS+ 38 10.000% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% HA VAL 24 - HG3 LYS+ 99 10.000% * 0.0067% (0.07 1.0 1.00 0.02 0.02) = 0.007% HA VAL 83 - HG3 LYS+ 99 10.000% * 0.0021% (0.02 1.0 1.00 0.02 0.02) = 0.002% HD2 PRO 58 - HG3 LYS+ 99 10.000% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 372 (2.18, 1.26, 25.69 ppm): 14 chemical-shift based assignments, quality = 0.996, support = 6.11, residual support = 185.1: * O T HB2 LYS+ 38 - HG3 LYS+ 38 7.143% * 99.6340% (1.00 10.0 10.00 6.14 185.76) = 99.634% kept T HB2 LYS+ 38 - HG3 LYS+ 99 7.143% * 0.1040% (0.10 1.0 10.00 0.02 0.62) = 0.104% HG3 GLU- 29 - HG3 LYS+ 38 7.143% * 0.0723% (0.73 1.0 1.00 0.02 0.02) = 0.072% HB2 GLN 90 - HG3 LYS+ 38 7.143% * 0.0524% (0.53 1.0 1.00 0.02 0.02) = 0.052% HB2 GLU- 25 - HG3 LYS+ 38 7.143% * 0.0340% (0.34 1.0 1.00 0.02 0.02) = 0.034% HB3 GLU- 29 - HG3 LYS+ 38 7.143% * 0.0340% (0.34 1.0 1.00 0.02 0.02) = 0.034% QG GLN 17 - HG3 LYS+ 38 7.143% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.025% HB VAL 70 - HG3 LYS+ 38 7.143% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% HG3 GLU- 29 - HG3 LYS+ 99 7.143% * 0.0075% (0.08 1.0 1.00 0.02 0.02) = 0.008% HB2 GLN 90 - HG3 LYS+ 99 7.143% * 0.0055% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB2 GLU- 25 - HG3 LYS+ 99 7.143% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB3 GLU- 29 - HG3 LYS+ 99 7.143% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.004% QG GLN 17 - HG3 LYS+ 99 7.143% * 0.0026% (0.03 1.0 1.00 0.02 0.02) = 0.003% HB VAL 70 - HG3 LYS+ 99 7.143% * 0.0021% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 373 (1.88, 1.26, 25.69 ppm): 26 chemical-shift based assignments, quality = 0.99, support = 5.07, residual support = 171.0: * O T HB3 LYS+ 38 - HG3 LYS+ 38 3.846% * 92.0456% (1.00 10.0 10.00 5.49 185.76) = 92.046% kept T HB ILE 56 - HG3 LYS+ 38 3.846% * 7.2007% (0.97 1.0 10.00 0.16 0.02) = 7.201% kept T HB3 LYS+ 38 - HG3 LYS+ 99 3.846% * 0.0961% (0.10 1.0 10.00 0.02 0.62) = 0.096% T HB ILE 56 - HG3 LYS+ 99 3.846% * 0.0927% (0.10 1.0 10.00 0.02 0.02) = 0.093% HB3 GLN 30 - HG3 LYS+ 38 3.846% * 0.0871% (0.95 1.0 1.00 0.02 0.02) = 0.087% HB2 MET 92 - HG3 LYS+ 38 3.846% * 0.0769% (0.84 1.0 1.00 0.02 0.02) = 0.077% HB3 PRO 58 - HG3 LYS+ 38 3.846% * 0.0595% (0.65 1.0 1.00 0.02 0.02) = 0.060% QB LYS+ 106 - HG3 LYS+ 38 3.846% * 0.0558% (0.61 1.0 1.00 0.02 0.02) = 0.056% QB LYS+ 81 - HG3 LYS+ 38 3.846% * 0.0521% (0.57 1.0 1.00 0.02 0.02) = 0.052% HB3 GLN 90 - HG3 LYS+ 38 3.846% * 0.0448% (0.49 1.0 1.00 0.02 0.02) = 0.045% QB LYS+ 33 - HG3 LYS+ 38 3.846% * 0.0378% (0.41 1.0 1.00 0.02 0.02) = 0.038% HB3 ASP- 105 - HG3 LYS+ 38 3.846% * 0.0284% (0.31 1.0 1.00 0.02 0.02) = 0.028% HG2 ARG+ 54 - HG3 LYS+ 38 3.846% * 0.0256% (0.28 1.0 1.00 0.02 0.67) = 0.026% HB ILE 103 - HG3 LYS+ 38 3.846% * 0.0230% (0.25 1.0 1.00 0.02 0.02) = 0.023% HG3 PRO 68 - HG3 LYS+ 38 3.846% * 0.0205% (0.22 1.0 1.00 0.02 0.02) = 0.020% HB3 GLN 30 - HG3 LYS+ 99 3.846% * 0.0091% (0.10 1.0 1.00 0.02 0.02) = 0.009% HB2 MET 92 - HG3 LYS+ 99 3.846% * 0.0080% (0.09 1.0 1.00 0.02 0.02) = 0.008% HB3 PRO 58 - HG3 LYS+ 99 3.846% * 0.0062% (0.07 1.0 1.00 0.02 0.02) = 0.006% QB LYS+ 106 - HG3 LYS+ 99 3.846% * 0.0058% (0.06 1.0 1.00 0.02 0.02) = 0.006% QB LYS+ 81 - HG3 LYS+ 99 3.846% * 0.0054% (0.06 1.0 1.00 0.02 0.02) = 0.005% HB3 GLN 90 - HG3 LYS+ 99 3.846% * 0.0047% (0.05 1.0 1.00 0.02 0.02) = 0.005% QB LYS+ 33 - HG3 LYS+ 99 3.846% * 0.0039% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB3 ASP- 105 - HG3 LYS+ 99 3.846% * 0.0030% (0.03 1.0 1.00 0.02 1.88) = 0.003% HG2 ARG+ 54 - HG3 LYS+ 99 3.846% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.003% HB ILE 103 - HG3 LYS+ 99 3.846% * 0.0024% (0.03 1.0 1.00 0.02 0.51) = 0.002% HG3 PRO 68 - HG3 LYS+ 99 3.846% * 0.0021% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 374 (1.32, 1.26, 25.69 ppm): 22 chemical-shift based assignments, quality = 0.899, support = 5.89, residual support = 160.7: * O T HG2 LYS+ 38 - HG3 LYS+ 38 4.545% * 80.0457% (1.00 10.0 10.00 6.70 185.76) = 80.046% kept O T HG2 LYS+ 99 - HG3 LYS+ 99 4.545% * 8.1874% (0.10 10.0 10.00 6.07 145.41) = 8.187% kept T HG2 LYS+ 99 - HG3 LYS+ 38 4.545% * 8.0371% (0.98 1.0 10.00 0.20 0.62) = 8.037% kept T HG2 LYS+ 38 - HG3 LYS+ 99 4.545% * 1.8809% (0.10 1.0 10.00 0.45 0.62) = 1.881% kept QB ALA 88 - HG3 LYS+ 38 4.545% * 1.1381% (0.84 1.0 1.00 0.34 0.02) = 1.138% kept HG LEU 98 - HG3 LYS+ 99 4.545% * 0.1736% (0.02 1.0 1.00 2.69 16.80) = 0.174% QB ALA 88 - HG3 LYS+ 99 4.545% * 0.1504% (0.09 1.0 1.00 0.43 0.02) = 0.150% T HG2 LYS+ 111 - HG3 LYS+ 99 4.545% * 0.0669% (0.08 1.0 10.00 0.02 0.02) = 0.067% HG2 LYS+ 111 - HG3 LYS+ 38 4.545% * 0.0641% (0.80 1.0 1.00 0.02 0.02) = 0.064% HB2 LEU 31 - HG3 LYS+ 38 4.545% * 0.0581% (0.73 1.0 1.00 0.02 0.02) = 0.058% HB3 LEU 80 - HG3 LYS+ 38 4.545% * 0.0453% (0.57 1.0 1.00 0.02 0.02) = 0.045% QG2 THR 77 - HG3 LYS+ 38 4.545% * 0.0359% (0.45 1.0 1.00 0.02 0.02) = 0.036% HB2 LEU 63 - HG3 LYS+ 38 4.545% * 0.0359% (0.45 1.0 1.00 0.02 0.02) = 0.036% HB3 ASP- 44 - HG3 LYS+ 38 4.545% * 0.0273% (0.34 1.0 1.00 0.02 0.02) = 0.027% QB ALA 124 - HG3 LYS+ 38 4.545% * 0.0178% (0.22 1.0 1.00 0.02 0.02) = 0.018% HG LEU 98 - HG3 LYS+ 38 4.545% * 0.0124% (0.15 1.0 1.00 0.02 0.02) = 0.012% HB2 LEU 31 - HG3 LYS+ 99 4.545% * 0.0061% (0.08 1.0 1.00 0.02 0.02) = 0.006% HB3 LEU 80 - HG3 LYS+ 99 4.545% * 0.0047% (0.06 1.0 1.00 0.02 0.02) = 0.005% QG2 THR 77 - HG3 LYS+ 99 4.545% * 0.0037% (0.05 1.0 1.00 0.02 0.02) = 0.004% HB2 LEU 63 - HG3 LYS+ 99 4.545% * 0.0037% (0.05 1.0 1.00 0.02 0.02) = 0.004% HB3 ASP- 44 - HG3 LYS+ 99 4.545% * 0.0028% (0.04 1.0 1.00 0.02 0.02) = 0.003% QB ALA 124 - HG3 LYS+ 99 4.545% * 0.0019% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 375 (1.26, 1.26, 25.69 ppm): 2 diagonal assignments: * HG3 LYS+ 38 - HG3 LYS+ 38 (1.00) kept HG3 LYS+ 99 - HG3 LYS+ 99 (0.04) kept Peak 376 (1.67, 1.26, 25.69 ppm): 20 chemical-shift based assignments, quality = 0.977, support = 5.5, residual support = 181.5: * O T QD LYS+ 38 - HG3 LYS+ 38 5.000% * 97.6899% (1.00 10.0 10.00 5.63 185.76) = 97.690% kept T QD LYS+ 65 - HG3 LYS+ 38 5.000% * 0.9018% (0.92 1.0 10.00 0.02 0.02) = 0.902% T HD2 LYS+ 74 - HG3 LYS+ 38 5.000% * 0.3332% (0.34 1.0 10.00 0.02 0.02) = 0.333% T HD2 LYS+ 111 - HG3 LYS+ 38 5.000% * 0.3015% (0.31 1.0 10.00 0.02 0.02) = 0.302% T QD LYS+ 38 - HG3 LYS+ 99 5.000% * 0.1019% (0.10 1.0 10.00 0.02 0.62) = 0.102% HB VAL 83 - HG3 LYS+ 38 5.000% * 0.0943% (0.97 1.0 1.00 0.02 0.02) = 0.094% T QD LYS+ 65 - HG3 LYS+ 99 5.000% * 0.0941% (0.10 1.0 10.00 0.02 0.02) = 0.094% HB2 LYS+ 121 - HG3 LYS+ 38 5.000% * 0.0876% (0.90 1.0 1.00 0.02 0.02) = 0.088% T QD LYS+ 102 - HG3 LYS+ 99 5.000% * 0.0816% (0.08 1.0 10.00 0.02 0.42) = 0.082% QD LYS+ 102 - HG3 LYS+ 38 5.000% * 0.0782% (0.80 1.0 1.00 0.02 0.54) = 0.078% HG3 PRO 93 - HG3 LYS+ 38 5.000% * 0.0593% (0.61 1.0 1.00 0.02 0.02) = 0.059% HB2 LEU 123 - HG3 LYS+ 38 5.000% * 0.0553% (0.57 1.0 1.00 0.02 0.02) = 0.055% T HD2 LYS+ 74 - HG3 LYS+ 99 5.000% * 0.0348% (0.04 1.0 10.00 0.02 0.02) = 0.035% T HD2 LYS+ 111 - HG3 LYS+ 99 5.000% * 0.0315% (0.03 1.0 10.00 0.02 0.02) = 0.031% HB3 MET 92 - HG3 LYS+ 38 5.000% * 0.0217% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB VAL 83 - HG3 LYS+ 99 5.000% * 0.0098% (0.10 1.0 1.00 0.02 0.02) = 0.010% HB2 LYS+ 121 - HG3 LYS+ 99 5.000% * 0.0091% (0.09 1.0 1.00 0.02 0.02) = 0.009% HG3 PRO 93 - HG3 LYS+ 99 5.000% * 0.0062% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB2 LEU 123 - HG3 LYS+ 99 5.000% * 0.0058% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB3 MET 92 - HG3 LYS+ 99 5.000% * 0.0023% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 377 (3.78, 1.67, 29.90 ppm): 20 chemical-shift based assignments, quality = 0.981, support = 5.46, residual support = 182.1: * T HA LYS+ 38 - QD LYS+ 38 5.000% * 98.0517% (1.00 10.00 5.57 185.76) = 98.052% kept T HA VAL 83 - QD LYS+ 38 5.000% * 0.7715% (0.20 10.00 0.08 0.02) = 0.772% T HA GLU- 100 - QD LYS+ 38 5.000% * 0.2183% (0.22 10.00 0.02 0.26) = 0.218% T HA LYS+ 38 - HD2 LYS+ 74 5.000% * 0.2150% (0.22 10.00 0.02 0.02) = 0.215% T HA LYS+ 38 - QD LYS+ 65 5.000% * 0.1791% (0.18 10.00 0.02 0.02) = 0.179% T HD2 PRO 58 - QD LYS+ 38 5.000% * 0.1513% (0.15 10.00 0.02 0.02) = 0.151% T HA LYS+ 38 - HD2 LYS+ 111 5.000% * 0.0738% (0.08 10.00 0.02 0.02) = 0.074% HA VAL 24 - QD LYS+ 38 5.000% * 0.0634% (0.65 1.00 0.02 0.02) = 0.063% T HA GLU- 100 - HD2 LYS+ 74 5.000% * 0.0479% (0.05 10.00 0.02 0.02) = 0.048% T HA VAL 83 - HD2 LYS+ 74 5.000% * 0.0426% (0.04 10.00 0.02 0.02) = 0.043% T HA GLU- 100 - QD LYS+ 65 5.000% * 0.0399% (0.04 10.00 0.02 0.02) = 0.040% T HA VAL 83 - QD LYS+ 65 5.000% * 0.0354% (0.04 10.00 0.02 0.02) = 0.035% T HD2 PRO 58 - HD2 LYS+ 74 5.000% * 0.0332% (0.03 10.00 0.02 0.02) = 0.033% T HD2 PRO 58 - QD LYS+ 65 5.000% * 0.0276% (0.03 10.00 0.02 0.02) = 0.028% T HA GLU- 100 - HD2 LYS+ 111 5.000% * 0.0164% (0.02 10.00 0.02 0.02) = 0.016% HA VAL 24 - HD2 LYS+ 74 5.000% * 0.0139% (0.14 1.00 0.02 0.02) = 0.014% HA VAL 24 - QD LYS+ 65 5.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.012% HA VAL 24 - HD2 LYS+ 111 5.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.005% HA VAL 83 - HD2 LYS+ 111 5.000% * 0.0015% (0.01 1.00 0.02 0.02) = 0.001% HD2 PRO 58 - HD2 LYS+ 111 5.000% * 0.0011% (0.01 1.00 0.02 0.02) = 0.001% Peak 378 (2.18, 1.67, 29.90 ppm): 28 chemical-shift based assignments, quality = 0.996, support = 5.15, residual support = 185.0: * O HB2 LYS+ 38 - QD LYS+ 38 3.571% * 99.6020% (1.00 10.0 5.17 185.76) = 99.602% kept HG3 GLU- 29 - QD LYS+ 38 3.571% * 0.0723% (0.73 1.0 0.02 0.02) = 0.072% HB2 GLN 90 - QD LYS+ 38 3.571% * 0.0524% (0.53 1.0 0.02 0.02) = 0.052% HB2 GLU- 25 - QD LYS+ 38 3.571% * 0.0340% (0.34 1.0 0.02 0.02) = 0.034% HB3 GLU- 29 - QD LYS+ 38 3.571% * 0.0340% (0.34 1.0 0.02 0.02) = 0.034% QG GLN 17 - QD LYS+ 38 3.571% * 0.0248% (0.25 1.0 0.02 0.02) = 0.025% HB2 LYS+ 38 - HD2 LYS+ 74 3.571% * 0.0218% (0.22 1.0 0.02 0.02) = 0.022% HB VAL 70 - QD LYS+ 38 3.571% * 0.0197% (0.20 1.0 0.02 0.02) = 0.020% HB2 LYS+ 38 - QD LYS+ 65 3.571% * 0.0182% (0.18 1.0 0.02 0.02) = 0.018% HG3 GLU- 29 - HD2 LYS+ 74 3.571% * 0.0159% (0.16 1.0 0.02 0.02) = 0.016% HG3 GLU- 29 - QD LYS+ 65 3.571% * 0.0132% (0.13 1.0 0.02 0.02) = 0.013% HB2 GLN 90 - HD2 LYS+ 74 3.571% * 0.0115% (0.12 1.0 0.02 0.02) = 0.011% HB2 GLN 90 - QD LYS+ 65 3.571% * 0.0096% (0.10 1.0 0.02 0.02) = 0.010% HB2 LYS+ 38 - HD2 LYS+ 111 3.571% * 0.0075% (0.08 1.0 0.02 0.02) = 0.007% HB2 GLU- 25 - HD2 LYS+ 74 3.571% * 0.0075% (0.07 1.0 0.02 0.02) = 0.007% HB3 GLU- 29 - HD2 LYS+ 74 3.571% * 0.0075% (0.07 1.0 0.02 0.02) = 0.007% HB2 GLU- 25 - QD LYS+ 65 3.571% * 0.0062% (0.06 1.0 0.02 0.02) = 0.006% HB3 GLU- 29 - QD LYS+ 65 3.571% * 0.0062% (0.06 1.0 0.02 0.02) = 0.006% QG GLN 17 - HD2 LYS+ 74 3.571% * 0.0054% (0.05 1.0 0.02 0.02) = 0.005% HG3 GLU- 29 - HD2 LYS+ 111 3.571% * 0.0054% (0.05 1.0 0.02 0.02) = 0.005% QG GLN 17 - QD LYS+ 65 3.571% * 0.0045% (0.05 1.0 0.02 0.02) = 0.005% HB VAL 70 - HD2 LYS+ 74 3.571% * 0.0043% (0.04 1.0 0.02 0.02) = 0.004% HB2 GLN 90 - HD2 LYS+ 111 3.571% * 0.0039% (0.04 1.0 0.02 0.02) = 0.004% HB VAL 70 - QD LYS+ 65 3.571% * 0.0036% (0.04 1.0 0.02 0.02) = 0.004% HB2 GLU- 25 - HD2 LYS+ 111 3.571% * 0.0026% (0.03 1.0 0.02 0.02) = 0.003% HB3 GLU- 29 - HD2 LYS+ 111 3.571% * 0.0026% (0.03 1.0 0.02 0.02) = 0.003% QG GLN 17 - HD2 LYS+ 111 3.571% * 0.0019% (0.02 1.0 0.02 0.02) = 0.002% HB VAL 70 - HD2 LYS+ 111 3.571% * 0.0015% (0.01 1.0 0.02 0.02) = 0.001% Peak 379 (1.88, 1.67, 29.90 ppm): 52 chemical-shift based assignments, quality = 0.985, support = 4.56, residual support = 182.9: * O T HB3 LYS+ 38 - QD LYS+ 38 1.923% * 98.4611% (1.00 10.0 10.00 4.63 185.76) = 98.461% kept T HB3 LYS+ 38 - HD2 LYS+ 74 1.923% * 0.2159% (0.22 1.0 10.00 0.02 0.02) = 0.216% T HB3 LYS+ 38 - QD LYS+ 65 1.923% * 0.1799% (0.18 1.0 10.00 0.02 0.02) = 0.180% HB ILE 56 - QD LYS+ 38 1.923% * 0.0950% (0.97 1.0 1.00 0.02 0.02) = 0.095% HB3 GLN 30 - QD LYS+ 38 1.923% * 0.0931% (0.95 1.0 1.00 0.02 0.02) = 0.093% T QB LYS+ 33 - HD2 LYS+ 74 1.923% * 0.0888% (0.09 1.0 10.00 0.02 0.02) = 0.089% HB2 MET 92 - QD LYS+ 38 1.923% * 0.0822% (0.84 1.0 1.00 0.02 0.02) = 0.082% T HB3 LYS+ 38 - HD2 LYS+ 111 1.923% * 0.0741% (0.08 1.0 10.00 0.02 0.02) = 0.074% HB3 PRO 58 - QD LYS+ 38 1.923% * 0.0637% (0.65 1.0 1.00 0.02 0.02) = 0.064% QB LYS+ 106 - QD LYS+ 38 1.923% * 0.0597% (0.61 1.0 1.00 0.02 0.02) = 0.060% QB LYS+ 81 - QD LYS+ 38 1.923% * 0.0557% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB3 GLN 90 - QD LYS+ 38 1.923% * 0.0479% (0.49 1.0 1.00 0.02 0.02) = 0.048% T QB LYS+ 106 - HD2 LYS+ 111 1.923% * 0.0449% (0.05 1.0 10.00 0.02 0.02) = 0.045% QB LYS+ 33 - QD LYS+ 38 1.923% * 0.0405% (0.41 1.0 1.00 0.02 0.02) = 0.040% HB3 ASP- 105 - QD LYS+ 38 1.923% * 0.0304% (0.31 1.0 1.00 0.02 0.02) = 0.030% HG2 ARG+ 54 - QD LYS+ 38 1.923% * 0.0274% (0.28 1.0 1.00 0.02 0.67) = 0.027% HB ILE 103 - QD LYS+ 38 1.923% * 0.0246% (0.25 1.0 1.00 0.02 0.02) = 0.025% HG3 PRO 68 - QD LYS+ 38 1.923% * 0.0219% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB ILE 56 - HD2 LYS+ 74 1.923% * 0.0208% (0.21 1.0 1.00 0.02 0.02) = 0.021% HB3 GLN 30 - HD2 LYS+ 74 1.923% * 0.0204% (0.21 1.0 1.00 0.02 0.02) = 0.020% HB2 MET 92 - HD2 LYS+ 74 1.923% * 0.0180% (0.18 1.0 1.00 0.02 0.02) = 0.018% HB ILE 56 - QD LYS+ 65 1.923% * 0.0174% (0.18 1.0 1.00 0.02 4.83) = 0.017% HB3 GLN 30 - QD LYS+ 65 1.923% * 0.0170% (0.17 1.0 1.00 0.02 0.02) = 0.017% HB2 MET 92 - QD LYS+ 65 1.923% * 0.0150% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB3 PRO 58 - HD2 LYS+ 74 1.923% * 0.0140% (0.14 1.0 1.00 0.02 0.02) = 0.014% QB LYS+ 106 - HD2 LYS+ 74 1.923% * 0.0131% (0.13 1.0 1.00 0.02 0.02) = 0.013% QB LYS+ 81 - HD2 LYS+ 74 1.923% * 0.0122% (0.12 1.0 1.00 0.02 0.02) = 0.012% HB3 PRO 58 - QD LYS+ 65 1.923% * 0.0116% (0.12 1.0 1.00 0.02 0.02) = 0.012% QB LYS+ 106 - QD LYS+ 65 1.923% * 0.0109% (0.11 1.0 1.00 0.02 0.02) = 0.011% HB3 GLN 90 - HD2 LYS+ 74 1.923% * 0.0105% (0.11 1.0 1.00 0.02 0.02) = 0.011% QB LYS+ 81 - QD LYS+ 65 1.923% * 0.0102% (0.10 1.0 1.00 0.02 0.02) = 0.010% HB3 GLN 90 - QD LYS+ 65 1.923% * 0.0088% (0.09 1.0 1.00 0.02 0.02) = 0.009% QB LYS+ 33 - QD LYS+ 65 1.923% * 0.0074% (0.08 1.0 1.00 0.02 0.95) = 0.007% HB ILE 56 - HD2 LYS+ 111 1.923% * 0.0072% (0.07 1.0 1.00 0.02 0.74) = 0.007% HB3 GLN 30 - HD2 LYS+ 111 1.923% * 0.0070% (0.07 1.0 1.00 0.02 0.02) = 0.007% HB3 ASP- 105 - HD2 LYS+ 74 1.923% * 0.0067% (0.07 1.0 1.00 0.02 0.02) = 0.007% HB2 MET 92 - HD2 LYS+ 111 1.923% * 0.0062% (0.06 1.0 1.00 0.02 0.02) = 0.006% HG2 ARG+ 54 - HD2 LYS+ 74 1.923% * 0.0060% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB3 ASP- 105 - QD LYS+ 65 1.923% * 0.0056% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB ILE 103 - HD2 LYS+ 74 1.923% * 0.0054% (0.05 1.0 1.00 0.02 0.02) = 0.005% HG2 ARG+ 54 - QD LYS+ 65 1.923% * 0.0050% (0.05 1.0 1.00 0.02 0.02) = 0.005% HG3 PRO 68 - HD2 LYS+ 74 1.923% * 0.0048% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB3 PRO 58 - HD2 LYS+ 111 1.923% * 0.0048% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB ILE 103 - QD LYS+ 65 1.923% * 0.0045% (0.05 1.0 1.00 0.02 0.02) = 0.004% QB LYS+ 81 - HD2 LYS+ 111 1.923% * 0.0042% (0.04 1.0 1.00 0.02 0.02) = 0.004% HG3 PRO 68 - QD LYS+ 65 1.923% * 0.0040% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB3 GLN 90 - HD2 LYS+ 111 1.923% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.004% QB LYS+ 33 - HD2 LYS+ 111 1.923% * 0.0030% (0.03 1.0 1.00 0.02 0.02) = 0.003% HB3 ASP- 105 - HD2 LYS+ 111 1.923% * 0.0023% (0.02 1.0 1.00 0.02 0.02) = 0.002% HG2 ARG+ 54 - HD2 LYS+ 111 1.923% * 0.0021% (0.02 1.0 1.00 0.02 0.02) = 0.002% HB ILE 103 - HD2 LYS+ 111 1.923% * 0.0018% (0.02 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 68 - HD2 LYS+ 111 1.923% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 380 (1.32, 1.67, 29.90 ppm): 44 chemical-shift based assignments, quality = 0.915, support = 5.52, residual support = 184.5: * O T HG2 LYS+ 38 - QD LYS+ 38 2.273% * 91.2181% (1.00 10.0 10.00 5.69 185.76) = 91.218% kept O T HG2 LYS+ 111 - HD2 LYS+ 111 2.273% * 5.4974% (0.06 10.0 10.00 6.11 274.21) = 5.497% kept T HG2 LYS+ 99 - QD LYS+ 38 2.273% * 0.8941% (0.98 1.0 10.00 0.02 0.62) = 0.894% T HG2 LYS+ 111 - QD LYS+ 38 2.273% * 0.7304% (0.80 1.0 10.00 0.02 0.02) = 0.730% T HG2 LYS+ 38 - HD2 LYS+ 74 2.273% * 0.2000% (0.22 1.0 10.00 0.02 0.02) = 0.200% T HG2 LYS+ 99 - HD2 LYS+ 74 2.273% * 0.1961% (0.21 1.0 10.00 0.02 0.02) = 0.196% T HG2 LYS+ 38 - QD LYS+ 65 2.273% * 0.1666% (0.18 1.0 10.00 0.02 0.02) = 0.167% T HG2 LYS+ 99 - QD LYS+ 65 2.273% * 0.1633% (0.18 1.0 10.00 0.02 0.02) = 0.163% T HG2 LYS+ 111 - HD2 LYS+ 74 2.273% * 0.1602% (0.18 1.0 10.00 0.02 0.02) = 0.160% T HG2 LYS+ 111 - QD LYS+ 65 2.273% * 0.1334% (0.15 1.0 10.00 0.02 0.02) = 0.133% QB ALA 88 - QD LYS+ 38 2.273% * 0.0762% (0.84 1.0 1.00 0.02 0.02) = 0.076% T HG2 LYS+ 38 - HD2 LYS+ 111 2.273% * 0.0687% (0.08 1.0 10.00 0.02 0.02) = 0.069% T HG2 LYS+ 99 - HD2 LYS+ 111 2.273% * 0.0673% (0.07 1.0 10.00 0.02 0.02) = 0.067% HB2 LEU 31 - QD LYS+ 38 2.273% * 0.0662% (0.73 1.0 1.00 0.02 0.02) = 0.066% HB3 LEU 80 - QD LYS+ 38 2.273% * 0.0516% (0.57 1.0 1.00 0.02 0.02) = 0.052% QG2 THR 77 - QD LYS+ 38 2.273% * 0.0409% (0.45 1.0 1.00 0.02 0.02) = 0.041% HB2 LEU 63 - QD LYS+ 38 2.273% * 0.0409% (0.45 1.0 1.00 0.02 0.02) = 0.041% HB3 ASP- 44 - QD LYS+ 38 2.273% * 0.0311% (0.34 1.0 1.00 0.02 0.02) = 0.031% QB ALA 124 - QD LYS+ 38 2.273% * 0.0203% (0.22 1.0 1.00 0.02 0.02) = 0.020% QB ALA 88 - HD2 LYS+ 74 2.273% * 0.0167% (0.18 1.0 1.00 0.02 0.02) = 0.017% HB2 LEU 31 - HD2 LYS+ 74 2.273% * 0.0145% (0.16 1.0 1.00 0.02 0.02) = 0.015% HG LEU 98 - QD LYS+ 38 2.273% * 0.0141% (0.15 1.0 1.00 0.02 0.02) = 0.014% QB ALA 88 - QD LYS+ 65 2.273% * 0.0139% (0.15 1.0 1.00 0.02 0.02) = 0.014% HB2 LEU 31 - QD LYS+ 65 2.273% * 0.0121% (0.13 1.0 1.00 0.02 0.02) = 0.012% HB3 LEU 80 - HD2 LYS+ 74 2.273% * 0.0113% (0.12 1.0 1.00 0.02 0.02) = 0.011% HB3 LEU 80 - QD LYS+ 65 2.273% * 0.0094% (0.10 1.0 1.00 0.02 0.02) = 0.009% QG2 THR 77 - HD2 LYS+ 74 2.273% * 0.0090% (0.10 1.0 1.00 0.02 0.02) = 0.009% HB2 LEU 63 - HD2 LYS+ 74 2.273% * 0.0090% (0.10 1.0 1.00 0.02 0.12) = 0.009% QG2 THR 77 - QD LYS+ 65 2.273% * 0.0075% (0.08 1.0 1.00 0.02 0.02) = 0.007% HB2 LEU 63 - QD LYS+ 65 2.273% * 0.0075% (0.08 1.0 1.00 0.02 1.40) = 0.007% HB3 ASP- 44 - HD2 LYS+ 74 2.273% * 0.0068% (0.07 1.0 1.00 0.02 1.32) = 0.007% QB ALA 88 - HD2 LYS+ 111 2.273% * 0.0057% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB3 ASP- 44 - QD LYS+ 65 2.273% * 0.0057% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB2 LEU 31 - HD2 LYS+ 111 2.273% * 0.0050% (0.05 1.0 1.00 0.02 0.02) = 0.005% QB ALA 124 - HD2 LYS+ 74 2.273% * 0.0045% (0.05 1.0 1.00 0.02 0.02) = 0.004% HB3 LEU 80 - HD2 LYS+ 111 2.273% * 0.0039% (0.04 1.0 1.00 0.02 0.02) = 0.004% QB ALA 124 - QD LYS+ 65 2.273% * 0.0037% (0.04 1.0 1.00 0.02 0.02) = 0.004% HG LEU 98 - HD2 LYS+ 74 2.273% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 77 - HD2 LYS+ 111 2.273% * 0.0031% (0.03 1.0 1.00 0.02 0.13) = 0.003% HB2 LEU 63 - HD2 LYS+ 111 2.273% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.003% HG LEU 98 - QD LYS+ 65 2.273% * 0.0026% (0.03 1.0 1.00 0.02 0.02) = 0.003% HB3 ASP- 44 - HD2 LYS+ 111 2.273% * 0.0023% (0.03 1.0 1.00 0.02 0.32) = 0.002% QB ALA 124 - HD2 LYS+ 111 2.273% * 0.0015% (0.02 1.0 1.00 0.02 0.02) = 0.002% HG LEU 98 - HD2 LYS+ 111 2.273% * 0.0011% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 381 (1.26, 1.67, 29.90 ppm): 40 chemical-shift based assignments, quality = 0.915, support = 5.18, residual support = 162.0: * O T HG3 LYS+ 38 - QD LYS+ 38 2.500% * 80.6399% (1.00 10.0 10.00 5.63 185.76) = 80.640% kept QG2 THR 39 - QD LYS+ 38 2.500% * 11.6431% (0.90 1.0 1.00 3.22 21.16) = 11.643% kept O T HG2 LYS+ 74 - HD2 LYS+ 74 2.500% * 6.0320% (0.07 10.0 10.00 4.42 162.06) = 6.032% kept T HG3 LYS+ 99 - QD LYS+ 38 2.500% * 0.3027% (0.38 1.0 10.00 0.02 0.62) = 0.303% T HG2 LYS+ 74 - QD LYS+ 38 2.500% * 0.2751% (0.34 1.0 10.00 0.02 0.02) = 0.275% T HG3 LYS+ 38 - HD2 LYS+ 74 2.500% * 0.1768% (0.22 1.0 10.00 0.02 0.02) = 0.177% T HG3 LYS+ 38 - QD LYS+ 65 2.500% * 0.1473% (0.18 1.0 10.00 0.02 0.02) = 0.147% QG2 ILE 56 - QD LYS+ 38 2.500% * 0.0763% (0.95 1.0 1.00 0.02 0.02) = 0.076% QB ALA 91 - QD LYS+ 38 2.500% * 0.0723% (0.90 1.0 1.00 0.02 0.02) = 0.072% T HG3 LYS+ 99 - HD2 LYS+ 74 2.500% * 0.0664% (0.08 1.0 10.00 0.02 0.02) = 0.066% QB ALA 34 - QD LYS+ 38 2.500% * 0.0646% (0.80 1.0 1.00 0.02 0.02) = 0.065% T HG3 LYS+ 38 - HD2 LYS+ 111 2.500% * 0.0607% (0.08 1.0 10.00 0.02 0.02) = 0.061% T HG3 LYS+ 99 - QD LYS+ 65 2.500% * 0.0553% (0.07 1.0 10.00 0.02 0.02) = 0.055% T HG2 LYS+ 74 - QD LYS+ 65 2.500% * 0.0503% (0.06 1.0 10.00 0.02 0.02) = 0.050% HG13 ILE 19 - QD LYS+ 38 2.500% * 0.0457% (0.57 1.0 1.00 0.02 0.02) = 0.046% QG2 THR 23 - QD LYS+ 38 2.500% * 0.0362% (0.45 1.0 1.00 0.02 0.02) = 0.036% HG LEU 71 - QD LYS+ 38 2.500% * 0.0249% (0.31 1.0 1.00 0.02 0.02) = 0.025% T HG3 LYS+ 99 - HD2 LYS+ 111 2.500% * 0.0228% (0.03 1.0 10.00 0.02 0.02) = 0.023% T HG2 LYS+ 74 - HD2 LYS+ 111 2.500% * 0.0207% (0.03 1.0 10.00 0.02 0.02) = 0.021% QG2 ILE 56 - HD2 LYS+ 74 2.500% * 0.0167% (0.21 1.0 1.00 0.02 0.02) = 0.017% QB ALA 91 - HD2 LYS+ 74 2.500% * 0.0159% (0.20 1.0 1.00 0.02 0.02) = 0.016% QG2 THR 39 - HD2 LYS+ 74 2.500% * 0.0159% (0.20 1.0 1.00 0.02 0.02) = 0.016% QB ALA 34 - HD2 LYS+ 74 2.500% * 0.0142% (0.18 1.0 1.00 0.02 0.02) = 0.014% QG2 ILE 56 - QD LYS+ 65 2.500% * 0.0139% (0.17 1.0 1.00 0.02 4.83) = 0.014% QB ALA 91 - QD LYS+ 65 2.500% * 0.0132% (0.16 1.0 1.00 0.02 0.02) = 0.013% QG2 THR 39 - QD LYS+ 65 2.500% * 0.0132% (0.16 1.0 1.00 0.02 0.02) = 0.013% QB ALA 34 - QD LYS+ 65 2.500% * 0.0118% (0.15 1.0 1.00 0.02 0.02) = 0.012% HG13 ILE 19 - HD2 LYS+ 74 2.500% * 0.0100% (0.12 1.0 1.00 0.02 5.61) = 0.010% HG13 ILE 19 - QD LYS+ 65 2.500% * 0.0083% (0.10 1.0 1.00 0.02 0.02) = 0.008% QG2 THR 23 - HD2 LYS+ 74 2.500% * 0.0079% (0.10 1.0 1.00 0.02 0.02) = 0.008% QG2 THR 23 - QD LYS+ 65 2.500% * 0.0066% (0.08 1.0 1.00 0.02 0.02) = 0.007% QG2 ILE 56 - HD2 LYS+ 111 2.500% * 0.0057% (0.07 1.0 1.00 0.02 0.74) = 0.006% HG LEU 71 - HD2 LYS+ 74 2.500% * 0.0055% (0.07 1.0 1.00 0.02 2.12) = 0.005% QB ALA 91 - HD2 LYS+ 111 2.500% * 0.0054% (0.07 1.0 1.00 0.02 0.02) = 0.005% QG2 THR 39 - HD2 LYS+ 111 2.500% * 0.0054% (0.07 1.0 1.00 0.02 0.02) = 0.005% QB ALA 34 - HD2 LYS+ 111 2.500% * 0.0049% (0.06 1.0 1.00 0.02 0.02) = 0.005% HG LEU 71 - QD LYS+ 65 2.500% * 0.0045% (0.06 1.0 1.00 0.02 0.02) = 0.005% HG13 ILE 19 - HD2 LYS+ 111 2.500% * 0.0034% (0.04 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 23 - HD2 LYS+ 111 2.500% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.003% HG LEU 71 - HD2 LYS+ 111 2.500% * 0.0019% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 382 (1.67, 1.67, 29.90 ppm): 4 diagonal assignments: * QD LYS+ 38 - QD LYS+ 38 (1.00) kept QD LYS+ 65 - QD LYS+ 65 (0.17) kept HD2 LYS+ 74 - HD2 LYS+ 74 (0.07) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.02) kept Peak 383 (4.27, 4.27, 62.55 ppm): 2 diagonal assignments: * HA THR 39 - HA THR 39 (1.00) kept HA ILE 103 - HA ILE 103 (0.24) kept Peak 384 (3.86, 4.27, 62.55 ppm): 16 chemical-shift based assignments, quality = 0.987, support = 2.96, residual support = 28.0: * O T HB THR 39 - HA THR 39 6.250% * 98.6574% (1.00 10.0 10.00 3.00 28.34) = 98.657% kept T HB THR 39 - HA ILE 103 6.250% * 0.3259% (0.33 1.0 10.00 0.02 0.02) = 0.326% T HD3 PRO 52 - HA THR 39 6.250% * 0.3045% (0.31 1.0 10.00 0.02 0.02) = 0.305% T HD3 PRO 52 - HA ILE 103 6.250% * 0.1006% (0.10 1.0 10.00 0.02 0.02) = 0.101% QB SER 13 - HA THR 39 6.250% * 0.0984% (1.00 1.0 1.00 0.02 0.02) = 0.098% HA ILE 89 - HA THR 39 6.250% * 0.0952% (0.97 1.0 1.00 0.02 0.02) = 0.095% HB3 SER 37 - HA THR 39 6.250% * 0.0952% (0.97 1.0 1.00 0.02 2.53) = 0.095% HB3 SER 82 - HA THR 39 6.250% * 0.0824% (0.84 1.0 1.00 0.02 0.02) = 0.082% HB THR 118 - HA THR 39 6.250% * 0.0638% (0.65 1.0 1.00 0.02 0.02) = 0.064% QB SER 13 - HA ILE 103 6.250% * 0.0325% (0.33 1.0 1.00 0.02 0.02) = 0.033% HB3 SER 37 - HA ILE 103 6.250% * 0.0315% (0.32 1.0 1.00 0.02 0.02) = 0.031% HA ILE 89 - HA ILE 103 6.250% * 0.0315% (0.32 1.0 1.00 0.02 0.02) = 0.031% HB3 SER 82 - HA ILE 103 6.250% * 0.0272% (0.28 1.0 1.00 0.02 0.02) = 0.027% HA GLN 30 - HA THR 39 6.250% * 0.0246% (0.25 1.0 1.00 0.02 0.02) = 0.025% HB THR 118 - HA ILE 103 6.250% * 0.0211% (0.21 1.0 1.00 0.02 0.02) = 0.021% HA GLN 30 - HA ILE 103 6.250% * 0.0081% (0.08 1.0 1.00 0.02 0.02) = 0.008% Peak 385 (1.26, 4.27, 62.55 ppm): 20 chemical-shift based assignments, quality = 0.839, support = 2.85, residual support = 22.4: * O T QG2 THR 39 - HA THR 39 5.000% * 65.1065% (0.87 10.0 10.00 2.78 28.34) = 65.107% kept HG3 LYS+ 38 - HA THR 39 5.000% * 18.3854% (1.00 1.0 1.00 4.91 21.16) = 18.385% kept T QG2 THR 23 - HA THR 39 5.000% * 10.0237% (0.49 1.0 10.00 0.55 0.02) = 10.024% kept QB ALA 34 - HA THR 39 5.000% * 4.9954% (0.84 1.0 1.00 1.59 1.79) = 4.995% kept T QB ALA 91 - HA THR 39 5.000% * 0.6511% (0.87 1.0 10.00 0.02 0.02) = 0.651% T QB ALA 91 - HA ILE 103 5.000% * 0.2151% (0.29 1.0 10.00 0.02 0.21) = 0.215% T QG2 THR 39 - HA ILE 103 5.000% * 0.2151% (0.29 1.0 10.00 0.02 0.02) = 0.215% T QG2 THR 23 - HA ILE 103 5.000% * 0.1207% (0.16 1.0 10.00 0.02 0.02) = 0.121% QG2 ILE 56 - HA THR 39 5.000% * 0.0724% (0.97 1.0 1.00 0.02 0.02) = 0.072% HG13 ILE 19 - HA THR 39 5.000% * 0.0395% (0.53 1.0 1.00 0.02 0.02) = 0.039% HG3 LYS+ 99 - HA THR 39 5.000% * 0.0256% (0.34 1.0 1.00 0.02 0.02) = 0.026% HG3 LYS+ 38 - HA ILE 103 5.000% * 0.0247% (0.33 1.0 1.00 0.02 0.02) = 0.025% QG2 ILE 56 - HA ILE 103 5.000% * 0.0239% (0.32 1.0 1.00 0.02 0.02) = 0.024% HG2 LYS+ 74 - HA THR 39 5.000% * 0.0232% (0.31 1.0 1.00 0.02 0.02) = 0.023% HG LEU 71 - HA THR 39 5.000% * 0.0209% (0.28 1.0 1.00 0.02 0.02) = 0.021% QB ALA 34 - HA ILE 103 5.000% * 0.0207% (0.28 1.0 1.00 0.02 0.02) = 0.021% HG13 ILE 19 - HA ILE 103 5.000% * 0.0130% (0.17 1.0 1.00 0.02 1.67) = 0.013% HG3 LYS+ 99 - HA ILE 103 5.000% * 0.0085% (0.11 1.0 1.00 0.02 0.51) = 0.008% HG2 LYS+ 74 - HA ILE 103 5.000% * 0.0077% (0.10 1.0 1.00 0.02 0.02) = 0.008% HG LEU 71 - HA ILE 103 5.000% * 0.0069% (0.09 1.0 1.00 0.02 0.02) = 0.007% Peak 386 (4.27, 3.86, 70.88 ppm): 9 chemical-shift based assignments, quality = 0.988, support = 2.96, residual support = 28.0: * O T HA THR 39 - HB THR 39 11.111% * 98.7925% (1.00 10.0 10.00 3.00 28.34) = 98.792% kept T HA ILE 103 - HB THR 39 11.111% * 0.7174% (0.73 1.0 10.00 0.02 0.02) = 0.717% HA GLU- 79 - HB THR 39 11.111% * 0.0979% (0.99 1.0 1.00 0.02 0.02) = 0.098% HA1 GLY 51 - HB THR 39 11.111% * 0.0968% (0.98 1.0 1.00 0.02 0.02) = 0.097% HA ALA 57 - HB THR 39 11.111% * 0.0755% (0.76 1.0 1.00 0.02 0.02) = 0.075% HA SER 85 - HB THR 39 11.111% * 0.0599% (0.61 1.0 1.00 0.02 0.02) = 0.060% HB THR 77 - HB THR 39 11.111% * 0.0599% (0.61 1.0 1.00 0.02 0.02) = 0.060% HA ASP- 44 - HB THR 39 11.111% * 0.0520% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA MET 11 - HB THR 39 11.111% * 0.0481% (0.49 1.0 1.00 0.02 0.02) = 0.048% Peak 387 (3.86, 3.86, 70.88 ppm): 1 diagonal assignment: * HB THR 39 - HB THR 39 (1.00) kept Peak 388 (1.26, 3.86, 70.88 ppm): 10 chemical-shift based assignments, quality = 0.84, support = 2.4, residual support = 15.8: * O T QG2 THR 39 - HB THR 39 10.000% * 44.3637% (0.87 10.0 10.00 2.64 28.34) = 44.364% kept T QB ALA 34 - HB THR 39 10.000% * 36.0182% (0.84 1.0 10.00 1.69 1.79) = 36.018% kept HG3 LYS+ 38 - HB THR 39 10.000% * 12.2324% (1.00 1.0 1.00 4.79 21.16) = 12.232% kept T QG2 THR 23 - HB THR 39 10.000% * 6.6614% (0.49 1.0 10.00 0.54 0.02) = 6.661% kept T QB ALA 91 - HB THR 39 10.000% * 0.4436% (0.87 1.0 10.00 0.02 0.02) = 0.444% T HG3 LYS+ 99 - HB THR 39 10.000% * 0.1745% (0.34 1.0 10.00 0.02 0.02) = 0.174% QG2 ILE 56 - HB THR 39 10.000% * 0.0494% (0.97 1.0 1.00 0.02 0.02) = 0.049% HG13 ILE 19 - HB THR 39 10.000% * 0.0269% (0.53 1.0 1.00 0.02 0.02) = 0.027% HG2 LYS+ 74 - HB THR 39 10.000% * 0.0158% (0.31 1.0 1.00 0.02 0.02) = 0.016% HG LEU 71 - HB THR 39 10.000% * 0.0142% (0.28 1.0 1.00 0.02 0.02) = 0.014% Peak 389 (4.27, 1.26, 21.81 ppm): 27 chemical-shift based assignments, quality = 0.794, support = 2.41, residual support = 23.9: * O T HA THR 39 - QG2 THR 39 3.704% * 84.2745% (0.87 10.0 10.00 2.78 28.34) = 84.275% kept T HA THR 39 - QG2 THR 23 3.704% * 12.9748% (0.49 1.0 10.00 0.55 0.02) = 12.975% kept T HA ILE 103 - QG2 THR 39 3.704% * 0.6120% (0.63 1.0 10.00 0.02 0.02) = 0.612% T HA THR 39 - QB ALA 91 3.704% * 0.3980% (0.41 1.0 10.00 0.02 0.02) = 0.398% T HA ILE 103 - QG2 THR 23 3.704% * 0.3434% (0.35 1.0 10.00 0.02 0.02) = 0.343% T HA ILE 103 - QB ALA 91 3.704% * 0.2890% (0.30 1.0 10.00 0.02 0.21) = 0.289% T HB THR 77 - QG2 THR 23 3.704% * 0.2868% (0.30 1.0 10.00 0.02 0.45) = 0.287% HA GLU- 79 - QG2 THR 39 3.704% * 0.0835% (0.86 1.0 1.00 0.02 0.02) = 0.084% HA1 GLY 51 - QG2 THR 39 3.704% * 0.0826% (0.85 1.0 1.00 0.02 0.02) = 0.083% HA ALA 57 - QG2 THR 39 3.704% * 0.0644% (0.66 1.0 1.00 0.02 0.02) = 0.064% HB THR 77 - QG2 THR 39 3.704% * 0.0511% (0.53 1.0 1.00 0.02 0.02) = 0.051% HA SER 85 - QG2 THR 39 3.704% * 0.0511% (0.53 1.0 1.00 0.02 0.02) = 0.051% HA GLU- 79 - QG2 THR 23 3.704% * 0.0469% (0.48 1.0 1.00 0.02 0.02) = 0.047% HA1 GLY 51 - QG2 THR 23 3.704% * 0.0464% (0.48 1.0 1.00 0.02 0.02) = 0.046% HA ASP- 44 - QG2 THR 39 3.704% * 0.0443% (0.46 1.0 1.00 0.02 0.02) = 0.044% HA MET 11 - QG2 THR 39 3.704% * 0.0410% (0.42 1.0 1.00 0.02 0.02) = 0.041% HA GLU- 79 - QB ALA 91 3.704% * 0.0394% (0.41 1.0 1.00 0.02 0.02) = 0.039% HA1 GLY 51 - QB ALA 91 3.704% * 0.0390% (0.40 1.0 1.00 0.02 0.02) = 0.039% HA ALA 57 - QG2 THR 23 3.704% * 0.0361% (0.37 1.0 1.00 0.02 0.02) = 0.036% HA ALA 57 - QB ALA 91 3.704% * 0.0304% (0.31 1.0 1.00 0.02 0.02) = 0.030% HA SER 85 - QG2 THR 23 3.704% * 0.0287% (0.30 1.0 1.00 0.02 0.02) = 0.029% HA ASP- 44 - QG2 THR 23 3.704% * 0.0249% (0.26 1.0 1.00 0.02 0.02) = 0.025% HA SER 85 - QB ALA 91 3.704% * 0.0241% (0.25 1.0 1.00 0.02 0.02) = 0.024% HB THR 77 - QB ALA 91 3.704% * 0.0241% (0.25 1.0 1.00 0.02 0.02) = 0.024% HA MET 11 - QG2 THR 23 3.704% * 0.0230% (0.24 1.0 1.00 0.02 0.02) = 0.023% HA ASP- 44 - QB ALA 91 3.704% * 0.0209% (0.22 1.0 1.00 0.02 0.02) = 0.021% HA MET 11 - QB ALA 91 3.704% * 0.0194% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 390 (3.86, 1.26, 21.81 ppm): 24 chemical-shift based assignments, quality = 0.795, support = 2.29, residual support = 23.3: * O T HB THR 39 - QG2 THR 39 4.167% * 81.3913% (0.87 10.0 10.00 2.64 28.34) = 81.391% kept T HB THR 39 - QG2 THR 23 4.167% * 12.2212% (0.49 1.0 10.00 0.54 0.02) = 12.221% kept HA ILE 89 - QB ALA 91 4.167% * 3.4228% (0.40 1.0 1.00 1.85 4.48) = 3.423% kept HB3 SER 37 - QG2 THR 39 4.167% * 1.8738% (0.84 1.0 1.00 0.48 2.53) = 1.874% kept T HB THR 39 - QB ALA 91 4.167% * 0.3843% (0.41 1.0 10.00 0.02 0.02) = 0.384% QB SER 13 - QG2 THR 39 4.167% * 0.0812% (0.87 1.0 1.00 0.02 0.02) = 0.081% HA ILE 89 - QG2 THR 39 4.167% * 0.0785% (0.84 1.0 1.00 0.02 0.02) = 0.079% HB3 SER 82 - QG2 THR 39 4.167% * 0.0680% (0.72 1.0 1.00 0.02 0.02) = 0.068% HB THR 118 - QG2 THR 39 4.167% * 0.0527% (0.56 1.0 1.00 0.02 0.02) = 0.053% QB SER 13 - QG2 THR 23 4.167% * 0.0456% (0.49 1.0 1.00 0.02 0.02) = 0.046% HA ILE 89 - QG2 THR 23 4.167% * 0.0441% (0.47 1.0 1.00 0.02 0.02) = 0.044% HB3 SER 37 - QG2 THR 23 4.167% * 0.0441% (0.47 1.0 1.00 0.02 0.02) = 0.044% QB SER 13 - QB ALA 91 4.167% * 0.0383% (0.41 1.0 1.00 0.02 0.02) = 0.038% HB3 SER 82 - QG2 THR 23 4.167% * 0.0381% (0.41 1.0 1.00 0.02 0.02) = 0.038% HB3 SER 37 - QB ALA 91 4.167% * 0.0371% (0.40 1.0 1.00 0.02 0.02) = 0.037% HB3 SER 82 - QB ALA 91 4.167% * 0.0321% (0.34 1.0 1.00 0.02 0.02) = 0.032% HB THR 118 - QG2 THR 23 4.167% * 0.0295% (0.31 1.0 1.00 0.02 0.02) = 0.030% HD3 PRO 52 - QG2 THR 39 4.167% * 0.0251% (0.27 1.0 1.00 0.02 0.02) = 0.025% HB THR 118 - QB ALA 91 4.167% * 0.0249% (0.26 1.0 1.00 0.02 0.02) = 0.025% HA GLN 30 - QG2 THR 39 4.167% * 0.0203% (0.22 1.0 1.00 0.02 0.02) = 0.020% HD3 PRO 52 - QG2 THR 23 4.167% * 0.0141% (0.15 1.0 1.00 0.02 0.02) = 0.014% HD3 PRO 52 - QB ALA 91 4.167% * 0.0119% (0.13 1.0 1.00 0.02 0.02) = 0.012% HA GLN 30 - QG2 THR 23 4.167% * 0.0114% (0.12 1.0 1.00 0.02 0.02) = 0.011% HA GLN 30 - QB ALA 91 4.167% * 0.0096% (0.10 1.0 1.00 0.02 0.02) = 0.010% Peak 391 (1.26, 1.26, 21.81 ppm): 3 diagonal assignments: * QG2 THR 39 - QG2 THR 39 (0.75) kept QB ALA 91 - QB ALA 91 (0.36) kept QG2 THR 23 - QG2 THR 23 (0.24) kept Peak 392 (4.40, 4.40, 56.43 ppm): 3 diagonal assignments: * HA LEU 40 - HA LEU 40 (1.00) kept HA GLU- 15 - HA GLU- 15 (0.76) kept HA ASN 35 - HA ASN 35 (0.14) kept Peak 393 (1.94, 4.40, 56.43 ppm): 21 chemical-shift based assignments, quality = 0.958, support = 4.98, residual support = 83.8: * O T HB2 LEU 40 - HA LEU 40 4.762% * 94.2812% (1.00 10.0 10.00 5.20 88.76) = 94.281% kept HB3 GLU- 14 - HA GLU- 15 4.762% * 3.7987% (0.39 1.0 1.00 2.05 3.02) = 3.799% kept T HB2 LEU 40 - HA GLU- 15 4.762% * 0.7624% (0.81 1.0 10.00 0.02 0.02) = 0.762% T HB2 LEU 40 - HA ASN 35 4.762% * 0.3535% (0.37 1.0 10.00 0.02 0.02) = 0.353% T HB2 LEU 67 - HA LEU 40 4.762% * 0.1455% (0.15 1.0 10.00 0.02 0.02) = 0.145% T HB2 LEU 67 - HA GLU- 15 4.762% * 0.1176% (0.12 1.0 10.00 0.02 0.02) = 0.118% HB3 MET 96 - HA LEU 40 4.762% * 0.0755% (0.80 1.0 1.00 0.02 0.70) = 0.075% HB3 MET 96 - HA GLU- 15 4.762% * 0.0611% (0.65 1.0 1.00 0.02 0.02) = 0.061% HB3 ARG+ 54 - HA LEU 40 4.762% * 0.0572% (0.61 1.0 1.00 0.02 0.02) = 0.057% T HB2 LEU 67 - HA ASN 35 4.762% * 0.0545% (0.06 1.0 10.00 0.02 0.02) = 0.055% HB3 ARG+ 54 - HA GLU- 15 4.762% * 0.0462% (0.49 1.0 1.00 0.02 0.02) = 0.046% HB3 GLU- 14 - HA LEU 40 4.762% * 0.0459% (0.49 1.0 1.00 0.02 0.02) = 0.046% HB VAL 18 - HA LEU 40 4.762% * 0.0322% (0.34 1.0 1.00 0.02 0.02) = 0.032% HG3 MET 11 - HA LEU 40 4.762% * 0.0291% (0.31 1.0 1.00 0.02 0.02) = 0.029% HB3 MET 96 - HA ASN 35 4.762% * 0.0283% (0.30 1.0 1.00 0.02 0.02) = 0.028% HB VAL 18 - HA GLU- 15 4.762% * 0.0260% (0.28 1.0 1.00 0.02 0.02) = 0.026% HG3 MET 11 - HA GLU- 15 4.762% * 0.0235% (0.25 1.0 1.00 0.02 0.02) = 0.024% HB3 ARG+ 54 - HA ASN 35 4.762% * 0.0214% (0.23 1.0 1.00 0.02 0.02) = 0.021% HB3 GLU- 14 - HA ASN 35 4.762% * 0.0172% (0.18 1.0 1.00 0.02 0.02) = 0.017% HB VAL 18 - HA ASN 35 4.762% * 0.0121% (0.13 1.0 1.00 0.02 1.07) = 0.012% HG3 MET 11 - HA ASN 35 4.762% * 0.0109% (0.12 1.0 1.00 0.02 0.02) = 0.011% Peak 394 (1.48, 4.40, 56.43 ppm): 30 chemical-shift based assignments, quality = 0.784, support = 4.81, residual support = 82.6: * O T HB3 LEU 40 - HA LEU 40 3.333% * 67.6700% (1.00 10.0 10.00 5.40 88.76) = 67.670% kept O T HG LEU 40 - HA LEU 40 3.333% * 25.3973% (0.38 10.0 10.00 4.51 88.76) = 25.397% kept T HG LEU 115 - HA ASN 35 3.333% * 2.8152% (0.35 1.0 10.00 0.24 0.02) = 2.815% kept T HB3 LEU 115 - HA ASN 35 3.333% * 1.6802% (0.14 1.0 10.00 0.35 0.02) = 1.680% kept T HG LEU 115 - HA LEU 40 3.333% * 0.6247% (0.92 1.0 10.00 0.02 0.02) = 0.625% T HB3 LEU 40 - HA GLU- 15 3.333% * 0.5472% (0.81 1.0 10.00 0.02 0.02) = 0.547% T HB3 LEU 115 - HA LEU 40 3.333% * 0.2540% (0.38 1.0 10.00 0.02 0.02) = 0.254% T HB3 LEU 40 - HA ASN 35 3.333% * 0.2537% (0.37 1.0 10.00 0.02 0.02) = 0.254% T HB3 LEU 115 - HA GLU- 15 3.333% * 0.2054% (0.30 1.0 10.00 0.02 0.02) = 0.205% T HG LEU 40 - HA ASN 35 3.333% * 0.0952% (0.14 1.0 10.00 0.02 0.02) = 0.095% QB ALA 120 - HA LEU 40 3.333% * 0.0625% (0.92 1.0 1.00 0.02 0.02) = 0.062% QB ALA 120 - HA GLU- 15 3.333% * 0.0505% (0.75 1.0 1.00 0.02 0.02) = 0.051% HG LEU 115 - HA GLU- 15 3.333% * 0.0505% (0.75 1.0 1.00 0.02 0.02) = 0.051% HB2 LYS+ 74 - HA LEU 40 3.333% * 0.0356% (0.53 1.0 1.00 0.02 0.02) = 0.036% HG LEU 67 - HA LEU 40 3.333% * 0.0329% (0.49 1.0 1.00 0.02 0.02) = 0.033% HB2 LYS+ 74 - HA GLU- 15 3.333% * 0.0288% (0.43 1.0 1.00 0.02 0.02) = 0.029% HG LEU 67 - HA GLU- 15 3.333% * 0.0266% (0.39 1.0 1.00 0.02 0.02) = 0.027% QB ALA 120 - HA ASN 35 3.333% * 0.0234% (0.35 1.0 1.00 0.02 0.02) = 0.023% HG LEU 40 - HA GLU- 15 3.333% * 0.0205% (0.30 1.0 1.00 0.02 0.02) = 0.021% QG2 THR 26 - HA LEU 40 3.333% * 0.0188% (0.28 1.0 1.00 0.02 0.02) = 0.019% QG2 THR 26 - HA GLU- 15 3.333% * 0.0152% (0.22 1.0 1.00 0.02 0.02) = 0.015% HG2 LYS+ 65 - HA LEU 40 3.333% * 0.0151% (0.22 1.0 1.00 0.02 0.02) = 0.015% HB2 LYS+ 74 - HA ASN 35 3.333% * 0.0133% (0.20 1.0 1.00 0.02 0.02) = 0.013% HG LEU 67 - HA ASN 35 3.333% * 0.0123% (0.18 1.0 1.00 0.02 0.02) = 0.012% HG2 LYS+ 65 - HA GLU- 15 3.333% * 0.0122% (0.18 1.0 1.00 0.02 0.02) = 0.012% HD2 LYS+ 121 - HA LEU 40 3.333% * 0.0119% (0.18 1.0 1.00 0.02 0.02) = 0.012% HD2 LYS+ 121 - HA GLU- 15 3.333% * 0.0096% (0.14 1.0 1.00 0.02 0.02) = 0.010% QG2 THR 26 - HA ASN 35 3.333% * 0.0071% (0.10 1.0 1.00 0.02 0.02) = 0.007% HG2 LYS+ 65 - HA ASN 35 3.333% * 0.0056% (0.08 1.0 1.00 0.02 0.02) = 0.006% HD2 LYS+ 121 - HA ASN 35 3.333% * 0.0044% (0.07 1.0 1.00 0.02 0.02) = 0.004% Peak 395 (4.40, 1.94, 42.31 ppm): 22 chemical-shift based assignments, quality = 0.97, support = 5.0, residual support = 85.0: * O T HA LEU 40 - HB2 LEU 40 4.545% * 95.7835% (1.00 10.0 10.00 5.20 88.76) = 95.784% kept HA LEU 123 - HB2 LEU 40 4.545% * 2.3469% (0.53 1.0 1.00 0.93 0.48) = 2.347% kept T HA GLU- 15 - HB2 LEU 40 4.545% * 0.9061% (0.95 1.0 10.00 0.02 0.02) = 0.906% T HA ASN 35 - HB2 LEU 40 4.545% * 0.3595% (0.38 1.0 10.00 0.02 0.02) = 0.359% HA PRO 58 - HB2 LEU 40 4.545% * 0.0924% (0.97 1.0 1.00 0.02 0.02) = 0.092% HA SER 13 - HB2 LEU 40 4.545% * 0.0906% (0.95 1.0 1.00 0.02 0.02) = 0.091% T HA LEU 40 - HB2 LEU 67 4.545% * 0.0883% (0.09 1.0 10.00 0.02 0.02) = 0.088% T HA GLU- 15 - HB2 LEU 67 4.545% * 0.0835% (0.09 1.0 10.00 0.02 0.02) = 0.084% HA THR 46 - HB2 LEU 40 4.545% * 0.0429% (0.45 1.0 1.00 0.02 0.02) = 0.043% HA ILE 56 - HB2 LEU 40 4.545% * 0.0394% (0.41 1.0 1.00 0.02 0.02) = 0.039% HA SER 37 - HB2 LEU 40 4.545% * 0.0359% (0.38 1.0 1.00 0.02 0.31) = 0.036% HA GLN 17 - HB2 LEU 40 4.545% * 0.0359% (0.38 1.0 1.00 0.02 0.02) = 0.036% T HA ASN 35 - HB2 LEU 67 4.545% * 0.0331% (0.03 1.0 10.00 0.02 0.02) = 0.033% HA LYS+ 99 - HB2 LEU 40 4.545% * 0.0239% (0.25 1.0 1.00 0.02 4.53) = 0.024% HA PRO 58 - HB2 LEU 67 4.545% * 0.0085% (0.09 1.0 1.00 0.02 0.02) = 0.009% HA SER 13 - HB2 LEU 67 4.545% * 0.0084% (0.09 1.0 1.00 0.02 0.02) = 0.008% HA LEU 123 - HB2 LEU 67 4.545% * 0.0046% (0.05 1.0 1.00 0.02 0.02) = 0.005% HA THR 46 - HB2 LEU 67 4.545% * 0.0040% (0.04 1.0 1.00 0.02 0.02) = 0.004% HA ILE 56 - HB2 LEU 67 4.545% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.004% HA SER 37 - HB2 LEU 67 4.545% * 0.0033% (0.03 1.0 1.00 0.02 0.02) = 0.003% HA GLN 17 - HB2 LEU 67 4.545% * 0.0033% (0.03 1.0 1.00 0.02 0.02) = 0.003% HA LYS+ 99 - HB2 LEU 67 4.545% * 0.0022% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 396 (1.94, 1.94, 42.31 ppm): 2 diagonal assignments: * HB2 LEU 40 - HB2 LEU 40 (1.00) kept HB2 LEU 67 - HB2 LEU 67 (0.01) kept Peak 397 (1.48, 1.94, 42.31 ppm): 20 chemical-shift based assignments, quality = 0.799, support = 4.3, residual support = 86.9: * O T HB3 LEU 40 - HB2 LEU 40 5.000% * 69.9238% (1.00 10.0 10.00 4.23 88.76) = 69.924% kept O HG LEU 40 - HB2 LEU 40 5.000% * 26.2432% (0.38 10.0 1.00 4.55 88.76) = 26.243% kept O HG LEU 67 - HB2 LEU 67 5.000% * 3.1374% (0.04 10.0 1.00 4.62 50.64) = 3.137% kept T HB3 LEU 115 - HB2 LEU 40 5.000% * 0.2624% (0.38 1.0 10.00 0.02 0.02) = 0.262% HG LEU 115 - HB2 LEU 40 5.000% * 0.0645% (0.92 1.0 1.00 0.02 0.02) = 0.065% QB ALA 120 - HB2 LEU 40 5.000% * 0.0645% (0.92 1.0 1.00 0.02 0.02) = 0.065% T HB3 LEU 40 - HB2 LEU 67 5.000% * 0.0645% (0.09 1.0 10.00 0.02 0.02) = 0.064% T HG LEU 115 - HB2 LEU 67 5.000% * 0.0595% (0.09 1.0 10.00 0.02 0.02) = 0.060% HB2 LYS+ 74 - HB2 LEU 40 5.000% * 0.0368% (0.53 1.0 1.00 0.02 0.02) = 0.037% HG LEU 67 - HB2 LEU 40 5.000% * 0.0340% (0.49 1.0 1.00 0.02 0.02) = 0.034% T HG LEU 40 - HB2 LEU 67 5.000% * 0.0242% (0.03 1.0 10.00 0.02 0.02) = 0.024% T HB3 LEU 115 - HB2 LEU 67 5.000% * 0.0242% (0.03 1.0 10.00 0.02 0.02) = 0.024% QG2 THR 26 - HB2 LEU 40 5.000% * 0.0194% (0.28 1.0 1.00 0.02 0.02) = 0.019% HG2 LYS+ 65 - HB2 LEU 40 5.000% * 0.0156% (0.22 1.0 1.00 0.02 0.02) = 0.016% HD2 LYS+ 121 - HB2 LEU 40 5.000% * 0.0122% (0.18 1.0 1.00 0.02 0.02) = 0.012% QB ALA 120 - HB2 LEU 67 5.000% * 0.0060% (0.09 1.0 1.00 0.02 0.02) = 0.006% HB2 LYS+ 74 - HB2 LEU 67 5.000% * 0.0034% (0.05 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 26 - HB2 LEU 67 5.000% * 0.0018% (0.03 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 65 - HB2 LEU 67 5.000% * 0.0014% (0.02 1.0 1.00 0.02 0.17) = 0.001% HD2 LYS+ 121 - HB2 LEU 67 5.000% * 0.0011% (0.02 1.0 1.00 0.02 0.02) = 0.001% Peak 398 (4.40, 1.48, 42.31 ppm): 22 chemical-shift based assignments, quality = 0.97, support = 5.19, residual support = 85.0: * O T HA LEU 40 - HB3 LEU 40 4.545% * 95.8021% (1.00 10.0 10.00 5.40 88.76) = 95.802% kept HA LEU 123 - HB3 LEU 40 4.545% * 2.2617% (0.53 1.0 1.00 0.90 0.48) = 2.262% kept T HA GLU- 15 - HB3 LEU 40 4.545% * 0.9062% (0.95 1.0 10.00 0.02 0.02) = 0.906% T HA ASN 35 - HB3 LEU 40 4.545% * 0.3596% (0.38 1.0 10.00 0.02 0.02) = 0.360% T HA LEU 40 - HB3 LEU 115 4.545% * 0.1124% (0.12 1.0 10.00 0.02 0.02) = 0.112% T HA GLU- 15 - HB3 LEU 115 4.545% * 0.1063% (0.11 1.0 10.00 0.02 0.02) = 0.106% HA PRO 58 - HB3 LEU 40 4.545% * 0.0925% (0.97 1.0 1.00 0.02 0.02) = 0.092% HA SER 13 - HB3 LEU 40 4.545% * 0.0906% (0.95 1.0 1.00 0.02 0.02) = 0.091% HA THR 46 - HB3 LEU 40 4.545% * 0.0430% (0.45 1.0 1.00 0.02 0.02) = 0.043% T HA ASN 35 - HB3 LEU 115 4.545% * 0.0422% (0.04 1.0 10.00 0.02 0.02) = 0.042% HA ILE 56 - HB3 LEU 40 4.545% * 0.0394% (0.41 1.0 1.00 0.02 0.02) = 0.039% HA SER 37 - HB3 LEU 40 4.545% * 0.0360% (0.38 1.0 1.00 0.02 0.31) = 0.036% HA GLN 17 - HB3 LEU 40 4.545% * 0.0360% (0.38 1.0 1.00 0.02 0.02) = 0.036% HA LYS+ 99 - HB3 LEU 40 4.545% * 0.0239% (0.25 1.0 1.00 0.02 4.53) = 0.024% HA PRO 58 - HB3 LEU 115 4.545% * 0.0108% (0.11 1.0 1.00 0.02 0.02) = 0.011% HA SER 13 - HB3 LEU 115 4.545% * 0.0106% (0.11 1.0 1.00 0.02 0.02) = 0.011% HA LEU 123 - HB3 LEU 115 4.545% * 0.0059% (0.06 1.0 1.00 0.02 0.02) = 0.006% HA THR 46 - HB3 LEU 115 4.545% * 0.0050% (0.05 1.0 1.00 0.02 0.22) = 0.005% HA ILE 56 - HB3 LEU 115 4.545% * 0.0046% (0.05 1.0 1.00 0.02 0.02) = 0.005% HA SER 37 - HB3 LEU 115 4.545% * 0.0042% (0.04 1.0 1.00 0.02 0.02) = 0.004% HA GLN 17 - HB3 LEU 115 4.545% * 0.0042% (0.04 1.0 1.00 0.02 0.02) = 0.004% HA LYS+ 99 - HB3 LEU 115 4.545% * 0.0028% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 399 (1.94, 1.48, 42.31 ppm): 14 chemical-shift based assignments, quality = 0.994, support = 4.21, residual support = 88.3: * O T HB2 LEU 40 - HB3 LEU 40 7.143% * 99.4293% (1.00 10.0 10.00 4.23 88.76) = 99.429% kept T HB2 LEU 67 - HB3 LEU 40 7.143% * 0.1534% (0.15 1.0 10.00 0.02 0.02) = 0.153% T HB2 LEU 40 - HB3 LEU 115 7.143% * 0.1167% (0.12 1.0 10.00 0.02 0.02) = 0.117% HB3 MET 96 - HB3 LEU 40 7.143% * 0.0796% (0.80 1.0 1.00 0.02 0.70) = 0.080% HB3 ARG+ 54 - HB3 LEU 40 7.143% * 0.0603% (0.61 1.0 1.00 0.02 0.02) = 0.060% HB3 GLU- 14 - HB3 LEU 40 7.143% * 0.0484% (0.49 1.0 1.00 0.02 0.02) = 0.048% HB VAL 18 - HB3 LEU 40 7.143% * 0.0339% (0.34 1.0 1.00 0.02 0.02) = 0.034% HG3 MET 11 - HB3 LEU 40 7.143% * 0.0307% (0.31 1.0 1.00 0.02 0.02) = 0.031% T HB2 LEU 67 - HB3 LEU 115 7.143% * 0.0180% (0.02 1.0 10.00 0.02 0.02) = 0.018% HB3 MET 96 - HB3 LEU 115 7.143% * 0.0093% (0.09 1.0 1.00 0.02 1.28) = 0.009% HB3 ARG+ 54 - HB3 LEU 115 7.143% * 0.0071% (0.07 1.0 1.00 0.02 0.64) = 0.007% HB3 GLU- 14 - HB3 LEU 115 7.143% * 0.0057% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB VAL 18 - HB3 LEU 115 7.143% * 0.0040% (0.04 1.0 1.00 0.02 0.02) = 0.004% HG3 MET 11 - HB3 LEU 115 7.143% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.004% Peak 400 (1.48, 1.48, 42.31 ppm): 2 diagonal assignments: * HB3 LEU 40 - HB3 LEU 40 (1.00) kept HB3 LEU 115 - HB3 LEU 115 (0.04) kept Peak 401 (4.88, 4.88, 60.22 ppm): 1 diagonal assignment: * HA VAL 41 - HA VAL 41 (1.00) kept Peak 402 (1.84, 4.88, 60.22 ppm): 14 chemical-shift based assignments, quality = 0.681, support = 4.17, residual support = 61.0: * O T HB VAL 41 - HA VAL 41 7.143% * 99.0830% (0.69 10.0 10.00 4.21 61.58) = 99.083% kept HG LEU 123 - HA VAL 41 7.143% * 0.1430% (0.99 1.0 1.00 0.02 0.50) = 0.143% HB3 PRO 52 - HA VAL 41 7.143% * 0.1430% (0.99 1.0 1.00 0.02 0.02) = 0.143% HG12 ILE 103 - HA VAL 41 7.143% * 0.1205% (0.84 1.0 1.00 0.02 0.02) = 0.120% HG3 PRO 68 - HA VAL 41 7.143% * 0.0759% (0.53 1.0 1.00 0.02 0.02) = 0.076% HB ILE 103 - HA VAL 41 7.143% * 0.0702% (0.49 1.0 1.00 0.02 0.02) = 0.070% QB LYS+ 66 - HA VAL 41 7.143% * 0.0702% (0.49 1.0 1.00 0.02 0.37) = 0.070% HG2 ARG+ 54 - HA VAL 41 7.143% * 0.0647% (0.45 1.0 1.00 0.02 0.02) = 0.065% HB3 ASP- 105 - HA VAL 41 7.143% * 0.0593% (0.41 1.0 1.00 0.02 0.02) = 0.059% QB LYS+ 33 - HA VAL 41 7.143% * 0.0445% (0.31 1.0 1.00 0.02 0.02) = 0.045% HG2 PRO 93 - HA VAL 41 7.143% * 0.0360% (0.25 1.0 1.00 0.02 0.02) = 0.036% HB3 GLN 90 - HA VAL 41 7.143% * 0.0360% (0.25 1.0 1.00 0.02 0.02) = 0.036% QB LYS+ 81 - HA VAL 41 7.143% * 0.0285% (0.20 1.0 1.00 0.02 0.02) = 0.029% QB LYS+ 106 - HA VAL 41 7.143% * 0.0253% (0.18 1.0 1.00 0.02 0.64) = 0.025% Peak 403 (0.76, 4.88, 60.22 ppm): 9 chemical-shift based assignments, quality = 0.964, support = 3.27, residual support = 51.0: * O T QG1 VAL 41 - HA VAL 41 11.111% * 82.6430% (1.00 10.0 10.00 3.83 61.58) = 82.643% kept T QG2 VAL 18 - HA VAL 41 11.111% * 11.7594% (0.76 1.0 10.00 0.37 0.11) = 11.759% kept QG1 VAL 43 - HA VAL 41 11.111% * 5.0222% (0.95 1.0 1.00 1.28 1.51) = 5.022% kept QG2 THR 46 - HA VAL 41 11.111% * 0.2807% (0.65 1.0 1.00 0.11 0.02) = 0.281% T QD2 LEU 104 - HA VAL 41 11.111% * 0.1635% (0.20 1.0 10.00 0.02 0.02) = 0.164% HG LEU 31 - HA VAL 41 11.111% * 0.0501% (0.61 1.0 1.00 0.02 0.02) = 0.050% QD2 LEU 73 - HA VAL 41 11.111% * 0.0371% (0.45 1.0 1.00 0.02 0.02) = 0.037% QD1 ILE 19 - HA VAL 41 11.111% * 0.0255% (0.31 1.0 1.00 0.02 0.02) = 0.026% QD1 ILE 56 - HA VAL 41 11.111% * 0.0184% (0.22 1.0 1.00 0.02 0.02) = 0.018% Peak 404 (0.55, 4.88, 60.22 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.7, residual support = 60.8: * O T QG2 VAL 41 - HA VAL 41 25.000% * 98.3426% (1.00 10.0 10.00 3.76 61.58) = 98.343% kept QD2 LEU 98 - HA VAL 41 25.000% * 1.5048% (0.95 1.0 1.00 0.32 15.64) = 1.505% kept QD1 LEU 80 - HA VAL 41 25.000% * 0.0930% (0.95 1.0 1.00 0.02 0.02) = 0.093% QD2 LEU 63 - HA VAL 41 25.000% * 0.0596% (0.61 1.0 1.00 0.02 0.02) = 0.060% Peak 405 (4.88, 1.84, 34.57 ppm): 3 chemical-shift based assignments, quality = 0.686, support = 4.2, residual support = 61.5: * O T HA VAL 41 - HB VAL 41 33.333% * 99.8595% (0.69 10.0 10.00 4.21 61.58) = 99.859% kept HA HIS 122 - HB VAL 41 33.333% * 0.0800% (0.55 1.0 1.00 0.02 0.02) = 0.080% HA PHE 45 - HB VAL 41 33.333% * 0.0606% (0.42 1.0 1.00 0.02 0.11) = 0.061% Peak 406 (1.84, 1.84, 34.57 ppm): 1 diagonal assignment: * HB VAL 41 - HB VAL 41 (0.47) kept Peak 407 (0.76, 1.84, 34.57 ppm): 9 chemical-shift based assignments, quality = 0.649, support = 3.19, residual support = 46.2: * O T QG1 VAL 41 - HB VAL 41 11.111% * 74.8957% (0.69 10.0 10.00 3.99 61.58) = 74.896% kept T QG2 VAL 18 - HB VAL 41 11.111% * 20.8940% (0.52 1.0 10.00 0.73 0.11) = 20.894% kept QG1 VAL 43 - HB VAL 41 11.111% * 3.8948% (0.65 1.0 1.00 1.10 1.51) = 3.895% kept T QD2 LEU 104 - HB VAL 41 11.111% * 0.1482% (0.14 1.0 10.00 0.02 0.02) = 0.148% QG2 THR 46 - HB VAL 41 11.111% * 0.0485% (0.44 1.0 1.00 0.02 0.02) = 0.048% HG LEU 31 - HB VAL 41 11.111% * 0.0454% (0.42 1.0 1.00 0.02 0.02) = 0.045% QD2 LEU 73 - HB VAL 41 11.111% * 0.0336% (0.31 1.0 1.00 0.02 0.02) = 0.034% QD1 ILE 19 - HB VAL 41 11.111% * 0.0231% (0.21 1.0 1.00 0.02 0.02) = 0.023% QD1 ILE 56 - HB VAL 41 11.111% * 0.0167% (0.15 1.0 1.00 0.02 0.02) = 0.017% Peak 408 (0.55, 1.84, 34.57 ppm): 4 chemical-shift based assignments, quality = 0.674, support = 3.74, residual support = 58.0: * O T QG2 VAL 41 - HB VAL 41 25.000% * 92.7696% (0.69 10.0 10.00 3.96 61.58) = 92.770% kept QD2 LEU 98 - HB VAL 41 25.000% * 5.6093% (0.65 1.0 1.00 1.28 15.64) = 5.609% kept QD2 LEU 63 - HB VAL 41 25.000% * 0.8979% (0.42 1.0 1.00 0.32 0.02) = 0.898% QD1 LEU 80 - HB VAL 41 25.000% * 0.7232% (0.65 1.0 1.00 0.16 0.02) = 0.723% Peak 409 (4.88, 0.55, 21.65 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 3.76, residual support = 61.5: * O T HA VAL 41 - QG2 VAL 41 33.333% * 99.8595% (1.00 10.0 10.00 3.76 61.58) = 99.859% kept HA HIS 122 - QG2 VAL 41 33.333% * 0.0800% (0.80 1.0 1.00 0.02 0.02) = 0.080% HA PHE 45 - QG2 VAL 41 33.333% * 0.0606% (0.61 1.0 1.00 0.02 0.11) = 0.061% Peak 410 (1.84, 0.55, 21.65 ppm): 14 chemical-shift based assignments, quality = 0.681, support = 3.92, residual support = 61.0: * O T HB VAL 41 - QG2 VAL 41 7.143% * 99.0830% (0.69 10.0 10.00 3.96 61.58) = 99.083% kept HG LEU 123 - QG2 VAL 41 7.143% * 0.1430% (0.99 1.0 1.00 0.02 0.50) = 0.143% HB3 PRO 52 - QG2 VAL 41 7.143% * 0.1430% (0.99 1.0 1.00 0.02 0.02) = 0.143% HG12 ILE 103 - QG2 VAL 41 7.143% * 0.1205% (0.84 1.0 1.00 0.02 0.02) = 0.120% HG3 PRO 68 - QG2 VAL 41 7.143% * 0.0759% (0.53 1.0 1.00 0.02 0.02) = 0.076% HB ILE 103 - QG2 VAL 41 7.143% * 0.0702% (0.49 1.0 1.00 0.02 0.02) = 0.070% QB LYS+ 66 - QG2 VAL 41 7.143% * 0.0702% (0.49 1.0 1.00 0.02 0.37) = 0.070% HG2 ARG+ 54 - QG2 VAL 41 7.143% * 0.0647% (0.45 1.0 1.00 0.02 0.02) = 0.065% HB3 ASP- 105 - QG2 VAL 41 7.143% * 0.0593% (0.41 1.0 1.00 0.02 0.02) = 0.059% QB LYS+ 33 - QG2 VAL 41 7.143% * 0.0445% (0.31 1.0 1.00 0.02 0.02) = 0.045% HG2 PRO 93 - QG2 VAL 41 7.143% * 0.0360% (0.25 1.0 1.00 0.02 0.02) = 0.036% HB3 GLN 90 - QG2 VAL 41 7.143% * 0.0360% (0.25 1.0 1.00 0.02 0.02) = 0.036% QB LYS+ 81 - QG2 VAL 41 7.143% * 0.0285% (0.20 1.0 1.00 0.02 0.02) = 0.029% QB LYS+ 106 - QG2 VAL 41 7.143% * 0.0253% (0.18 1.0 1.00 0.02 0.64) = 0.025% Peak 411 (0.76, 0.55, 21.65 ppm): 9 chemical-shift based assignments, quality = 0.964, support = 2.86, residual support = 50.2: * O T QG1 VAL 41 - QG2 VAL 41 11.111% * 81.3019% (1.00 10.0 10.00 3.35 61.58) = 81.302% kept T QG2 VAL 18 - QG2 VAL 41 11.111% * 12.6972% (0.76 1.0 10.00 0.41 0.11) = 12.697% kept QG1 VAL 43 - QG2 VAL 41 11.111% * 5.6584% (0.95 1.0 1.00 1.47 1.51) = 5.658% kept T QD2 LEU 104 - QG2 VAL 41 11.111% * 0.1609% (0.20 1.0 10.00 0.02 0.02) = 0.161% QG2 THR 46 - QG2 VAL 41 11.111% * 0.0526% (0.65 1.0 1.00 0.02 0.02) = 0.053% HG LEU 31 - QG2 VAL 41 11.111% * 0.0493% (0.61 1.0 1.00 0.02 0.02) = 0.049% QD2 LEU 73 - QG2 VAL 41 11.111% * 0.0365% (0.45 1.0 1.00 0.02 0.02) = 0.036% QD1 ILE 19 - QG2 VAL 41 11.111% * 0.0251% (0.31 1.0 1.00 0.02 0.02) = 0.025% QD1 ILE 56 - QG2 VAL 41 11.111% * 0.0181% (0.22 1.0 1.00 0.02 0.02) = 0.018% Peak 412 (0.55, 0.55, 21.65 ppm): 1 diagonal assignment: * QG2 VAL 41 - QG2 VAL 41 (1.00) kept Peak 413 (4.44, 4.44, 60.39 ppm): 2 diagonal assignments: * HA VAL 42 - HA VAL 42 (1.00) kept HA PHE 55 - HA PHE 55 (0.13) kept Peak 414 (1.39, 4.44, 60.39 ppm): 24 chemical-shift based assignments, quality = 0.846, support = 4.33, residual support = 67.3: * O T HB VAL 42 - HA VAL 42 4.167% * 96.6268% (0.87 10.0 10.00 4.48 69.61) = 96.627% kept HG3 LYS+ 106 - HA VAL 42 4.167% * 1.3148% (0.57 1.0 1.00 0.42 0.93) = 1.315% kept T HB2 LYS+ 112 - HA VAL 42 4.167% * 0.7652% (0.69 1.0 10.00 0.02 0.02) = 0.765% T HB VAL 42 - HA PHE 55 4.167% * 0.2274% (0.20 1.0 10.00 0.02 0.02) = 0.227% T HB2 LYS+ 112 - HA PHE 55 4.167% * 0.1801% (0.16 1.0 10.00 0.02 0.02) = 0.180% QB ALA 12 - HA VAL 42 4.167% * 0.1075% (0.97 1.0 1.00 0.02 0.02) = 0.108% HG3 LYS+ 33 - HA VAL 42 4.167% * 0.1028% (0.92 1.0 1.00 0.02 0.02) = 0.103% HG3 LYS+ 65 - HA VAL 42 4.167% * 0.0966% (0.87 1.0 1.00 0.02 0.02) = 0.097% HB3 LEU 73 - HA VAL 42 4.167% * 0.0892% (0.80 1.0 1.00 0.02 1.66) = 0.089% QB LEU 98 - HA VAL 42 4.167% * 0.0851% (0.76 1.0 1.00 0.02 0.13) = 0.085% HG3 LYS+ 102 - HA VAL 42 4.167% * 0.0851% (0.76 1.0 1.00 0.02 0.02) = 0.085% HB3 LYS+ 74 - HA VAL 42 4.167% * 0.0542% (0.49 1.0 1.00 0.02 0.02) = 0.054% HD3 LYS+ 121 - HA VAL 42 4.167% * 0.0499% (0.45 1.0 1.00 0.02 0.02) = 0.050% HB2 LEU 80 - HA VAL 42 4.167% * 0.0344% (0.31 1.0 1.00 0.02 0.02) = 0.034% QB ALA 12 - HA PHE 55 4.167% * 0.0253% (0.23 1.0 1.00 0.02 0.02) = 0.025% HG3 LYS+ 33 - HA PHE 55 4.167% * 0.0242% (0.22 1.0 1.00 0.02 0.02) = 0.024% HG3 LYS+ 65 - HA PHE 55 4.167% * 0.0227% (0.20 1.0 1.00 0.02 0.02) = 0.023% HB3 LEU 73 - HA PHE 55 4.167% * 0.0210% (0.19 1.0 1.00 0.02 0.02) = 0.021% QB LEU 98 - HA PHE 55 4.167% * 0.0200% (0.18 1.0 1.00 0.02 0.02) = 0.020% HG3 LYS+ 102 - HA PHE 55 4.167% * 0.0200% (0.18 1.0 1.00 0.02 0.02) = 0.020% HG3 LYS+ 106 - HA PHE 55 4.167% * 0.0148% (0.13 1.0 1.00 0.02 0.02) = 0.015% HB3 LYS+ 74 - HA PHE 55 4.167% * 0.0128% (0.11 1.0 1.00 0.02 0.02) = 0.013% HD3 LYS+ 121 - HA PHE 55 4.167% * 0.0118% (0.11 1.0 1.00 0.02 0.02) = 0.012% HB2 LEU 80 - HA PHE 55 4.167% * 0.0081% (0.07 1.0 1.00 0.02 0.78) = 0.008% Peak 415 (0.37, 4.44, 60.39 ppm): 8 chemical-shift based assignments, quality = 0.968, support = 3.08, residual support = 50.3: * O T QG1 VAL 42 - HA VAL 42 12.500% * 71.9744% (0.97 10.0 10.00 4.00 69.61) = 71.974% kept T QB ALA 47 - HA VAL 42 12.500% * 27.4355% (1.00 1.0 10.00 0.74 0.59) = 27.435% kept T QB ALA 47 - HA PHE 55 12.500% * 0.1751% (0.23 1.0 10.00 0.02 0.02) = 0.175% T QG1 VAL 42 - HA PHE 55 12.500% * 0.1694% (0.23 1.0 10.00 0.02 0.02) = 0.169% T QB ALA 64 - HA VAL 42 12.500% * 0.1476% (0.20 1.0 10.00 0.02 0.02) = 0.148% HG2 LYS+ 112 - HA VAL 42 12.500% * 0.0512% (0.69 1.0 1.00 0.02 0.02) = 0.051% T QB ALA 64 - HA PHE 55 12.500% * 0.0347% (0.05 1.0 10.00 0.02 0.02) = 0.035% HG2 LYS+ 112 - HA PHE 55 12.500% * 0.0121% (0.16 1.0 1.00 0.02 0.02) = 0.012% Peak 416 (0.15, 4.44, 60.39 ppm): 4 chemical-shift based assignments, quality = 0.795, support = 3.91, residual support = 67.8: * O T QG2 VAL 42 - HA VAL 42 25.000% * 97.4282% (0.80 10.0 10.00 4.00 69.61) = 97.428% kept QG2 VAL 75 - HA VAL 42 25.000% * 2.3240% (0.65 1.0 1.00 0.59 0.43) = 2.324% kept T QG2 VAL 42 - HA PHE 55 25.000% * 0.2293% (0.19 1.0 10.00 0.02 0.02) = 0.229% QG2 VAL 75 - HA PHE 55 25.000% * 0.0185% (0.15 1.0 1.00 0.02 0.02) = 0.019% Peak 417 (4.44, 1.39, 32.90 ppm): 14 chemical-shift based assignments, quality = 0.85, support = 4.38, residual support = 68.2: * O T HA VAL 42 - HB VAL 42 7.143% * 97.9628% (0.87 10.0 10.00 4.48 69.61) = 97.963% kept T HA VAL 42 - HB2 LYS+ 112 7.143% * 0.6913% (0.61 1.0 10.00 0.02 0.02) = 0.691% T HA PHE 55 - HB VAL 42 7.143% * 0.5546% (0.49 1.0 10.00 0.02 0.02) = 0.555% T HA PHE 55 - HB2 LYS+ 112 7.143% * 0.3914% (0.35 1.0 10.00 0.02 0.02) = 0.391% HA GLN 17 - HB VAL 42 7.143% * 0.0594% (0.53 1.0 1.00 0.02 0.02) = 0.059% HA SER 37 - HB VAL 42 7.143% * 0.0594% (0.53 1.0 1.00 0.02 0.02) = 0.059% HA THR 46 - HB VAL 42 7.143% * 0.0515% (0.46 1.0 1.00 0.02 0.02) = 0.052% HA GLN 17 - HB2 LYS+ 112 7.143% * 0.0419% (0.37 1.0 1.00 0.02 0.02) = 0.042% HA SER 37 - HB2 LYS+ 112 7.143% * 0.0419% (0.37 1.0 1.00 0.02 0.02) = 0.042% HA GLN 90 - HB VAL 42 7.143% * 0.0368% (0.33 1.0 1.00 0.02 0.02) = 0.037% HA THR 46 - HB2 LYS+ 112 7.143% * 0.0364% (0.32 1.0 1.00 0.02 0.02) = 0.036% HA ALA 110 - HB VAL 42 7.143% * 0.0272% (0.24 1.0 1.00 0.02 0.02) = 0.027% HA GLN 90 - HB2 LYS+ 112 7.143% * 0.0259% (0.23 1.0 1.00 0.02 0.02) = 0.026% HA ALA 110 - HB2 LYS+ 112 7.143% * 0.0192% (0.17 1.0 1.00 0.02 0.02) = 0.019% Peak 418 (1.39, 1.39, 32.90 ppm): 2 diagonal assignments: * HB VAL 42 - HB VAL 42 (0.75) kept HB2 LYS+ 112 - HB2 LYS+ 112 (0.42) kept Peak 419 (0.37, 1.39, 32.90 ppm): 8 chemical-shift based assignments, quality = 0.718, support = 4.33, residual support = 97.1: * O T QG1 VAL 42 - HB VAL 42 12.500% * 54.4155% (0.84 10.0 10.00 4.42 69.61) = 54.415% kept O T HG2 LYS+ 112 - HB2 LYS+ 112 12.500% * 27.3336% (0.42 10.0 10.00 6.67 216.47) = 27.334% kept T QB ALA 47 - HB VAL 42 12.500% * 17.0635% (0.87 1.0 10.00 0.61 0.59) = 17.064% kept T QB ALA 47 - HB2 LYS+ 112 12.500% * 0.3970% (0.61 1.0 10.00 0.02 0.02) = 0.397% T HG2 LYS+ 112 - HB VAL 42 12.500% * 0.3873% (0.60 1.0 10.00 0.02 0.02) = 0.387% T QG1 VAL 42 - HB2 LYS+ 112 12.500% * 0.3840% (0.59 1.0 10.00 0.02 0.02) = 0.384% QB ALA 64 - HB VAL 42 12.500% * 0.0112% (0.17 1.0 1.00 0.02 0.02) = 0.011% QB ALA 64 - HB2 LYS+ 112 12.500% * 0.0079% (0.12 1.0 1.00 0.02 0.02) = 0.008% Peak 420 (0.15, 1.39, 32.90 ppm): 4 chemical-shift based assignments, quality = 0.688, support = 4.13, residual support = 68.2: * O T QG2 VAL 42 - HB VAL 42 25.000% * 98.0263% (0.69 10.0 10.00 4.21 69.61) = 98.026% kept QG2 VAL 75 - HB VAL 42 25.000% * 1.2260% (0.56 1.0 1.00 0.31 0.43) = 1.226% kept T QG2 VAL 42 - HB2 LYS+ 112 25.000% * 0.6918% (0.49 1.0 10.00 0.02 0.02) = 0.692% QG2 VAL 75 - HB2 LYS+ 112 25.000% * 0.0559% (0.40 1.0 1.00 0.02 0.02) = 0.056% Peak 422 (1.39, 0.37, 21.48 ppm): 24 chemical-shift based assignments, quality = 0.79, support = 3.47, residual support = 52.7: * O T HB VAL 42 - QG1 VAL 42 4.167% * 75.5427% (0.84 10.0 10.00 4.42 69.61) = 75.543% kept T HB VAL 42 - QB ALA 47 4.167% * 19.7864% (0.72 1.0 10.00 0.61 0.59) = 19.786% kept HB3 LEU 73 - QG1 VAL 42 4.167% * 1.8225% (0.77 1.0 1.00 0.52 1.66) = 1.822% kept HB3 LEU 73 - QB ALA 47 4.167% * 0.7446% (0.67 1.0 1.00 0.25 0.02) = 0.745% T HB2 LYS+ 112 - QG1 VAL 42 4.167% * 0.5982% (0.66 1.0 10.00 0.02 0.02) = 0.598% T HB2 LYS+ 112 - QB ALA 47 4.167% * 0.5166% (0.57 1.0 10.00 0.02 0.02) = 0.517% QB ALA 12 - QG1 VAL 42 4.167% * 0.0840% (0.93 1.0 1.00 0.02 0.02) = 0.084% HG3 LYS+ 33 - QG1 VAL 42 4.167% * 0.0804% (0.89 1.0 1.00 0.02 0.02) = 0.080% HG3 LYS+ 65 - QG1 VAL 42 4.167% * 0.0755% (0.84 1.0 1.00 0.02 0.02) = 0.076% QB ALA 12 - QB ALA 47 4.167% * 0.0726% (0.80 1.0 1.00 0.02 0.02) = 0.073% HG3 LYS+ 33 - QB ALA 47 4.167% * 0.0694% (0.77 1.0 1.00 0.02 0.02) = 0.069% QB LEU 98 - QG1 VAL 42 4.167% * 0.0666% (0.74 1.0 1.00 0.02 0.13) = 0.067% HG3 LYS+ 102 - QG1 VAL 42 4.167% * 0.0666% (0.74 1.0 1.00 0.02 0.02) = 0.067% HG3 LYS+ 65 - QB ALA 47 4.167% * 0.0652% (0.72 1.0 1.00 0.02 0.02) = 0.065% QB LEU 98 - QB ALA 47 4.167% * 0.0575% (0.64 1.0 1.00 0.02 0.02) = 0.057% HG3 LYS+ 102 - QB ALA 47 4.167% * 0.0575% (0.64 1.0 1.00 0.02 0.02) = 0.057% HG3 LYS+ 106 - QG1 VAL 42 4.167% * 0.0493% (0.55 1.0 1.00 0.02 0.93) = 0.049% HG3 LYS+ 106 - QB ALA 47 4.167% * 0.0426% (0.47 1.0 1.00 0.02 0.02) = 0.043% HB3 LYS+ 74 - QG1 VAL 42 4.167% * 0.0424% (0.47 1.0 1.00 0.02 0.02) = 0.042% HD3 LYS+ 121 - QG1 VAL 42 4.167% * 0.0390% (0.43 1.0 1.00 0.02 0.02) = 0.039% HB3 LYS+ 74 - QB ALA 47 4.167% * 0.0366% (0.41 1.0 1.00 0.02 0.02) = 0.037% HD3 LYS+ 121 - QB ALA 47 4.167% * 0.0337% (0.37 1.0 1.00 0.02 0.02) = 0.034% HB2 LEU 80 - QG1 VAL 42 4.167% * 0.0269% (0.30 1.0 1.00 0.02 0.02) = 0.027% HB2 LEU 80 - QB ALA 47 4.167% * 0.0232% (0.26 1.0 1.00 0.02 0.02) = 0.023% Peak 423 (0.37, 0.37, 21.48 ppm): 2 diagonal assignments: * QG1 VAL 42 - QG1 VAL 42 (0.93) kept QB ALA 47 - QB ALA 47 (0.83) kept Peak 424 (0.15, 0.37, 21.48 ppm): 4 chemical-shift based assignments, quality = 0.747, support = 3.2, residual support = 53.1: * O T QG2 VAL 42 - QG1 VAL 42 25.000% * 76.1406% (0.77 10.0 10.00 4.00 69.61) = 76.141% kept T QG2 VAL 42 - QB ALA 47 25.000% * 22.1292% (0.67 1.0 10.00 0.67 0.59) = 22.129% kept QG2 VAL 75 - QG1 VAL 42 25.000% * 1.6771% (0.62 1.0 1.00 0.55 0.43) = 1.677% kept QG2 VAL 75 - QB ALA 47 25.000% * 0.0531% (0.54 1.0 1.00 0.02 0.02) = 0.053% Peak 425 (4.44, 0.15, 20.83 ppm): 7 chemical-shift based assignments, quality = 0.794, support = 3.97, residual support = 69.1: * O T HA VAL 42 - QG2 VAL 42 14.286% * 99.2010% (0.80 10.0 10.00 4.00 69.61) = 99.201% kept T HA PHE 55 - QG2 VAL 42 14.286% * 0.5616% (0.45 1.0 10.00 0.02 0.02) = 0.562% HA GLN 17 - QG2 VAL 42 14.286% * 0.0602% (0.49 1.0 1.00 0.02 0.02) = 0.060% HA SER 37 - QG2 VAL 42 14.286% * 0.0602% (0.49 1.0 1.00 0.02 0.02) = 0.060% HA THR 46 - QG2 VAL 42 14.286% * 0.0522% (0.42 1.0 1.00 0.02 0.02) = 0.052% HA GLN 90 - QG2 VAL 42 14.286% * 0.0372% (0.30 1.0 1.00 0.02 0.02) = 0.037% HA ALA 110 - QG2 VAL 42 14.286% * 0.0276% (0.22 1.0 1.00 0.02 0.02) = 0.028% Peak 426 (1.39, 0.15, 20.83 ppm): 12 chemical-shift based assignments, quality = 0.673, support = 3.93, residual support = 64.3: * O T HB VAL 42 - QG2 VAL 42 8.333% * 92.3183% (0.69 10.0 10.00 4.21 69.61) = 92.318% kept HB3 LYS+ 74 - QG2 VAL 42 8.333% * 2.2678% (0.39 1.0 1.00 0.88 0.02) = 2.268% kept HG3 LYS+ 106 - QG2 VAL 42 8.333% * 2.1031% (0.45 1.0 1.00 0.70 0.93) = 2.103% kept HB3 LEU 73 - QG2 VAL 42 8.333% * 2.0433% (0.64 1.0 1.00 0.48 1.66) = 2.043% kept T HB2 LYS+ 112 - QG2 VAL 42 8.333% * 0.7311% (0.55 1.0 10.00 0.02 0.02) = 0.731% QB ALA 12 - QG2 VAL 42 8.333% * 0.1027% (0.77 1.0 1.00 0.02 0.02) = 0.103% HG3 LYS+ 33 - QG2 VAL 42 8.333% * 0.0982% (0.74 1.0 1.00 0.02 0.02) = 0.098% HG3 LYS+ 65 - QG2 VAL 42 8.333% * 0.0923% (0.69 1.0 1.00 0.02 0.02) = 0.092% QB LEU 98 - QG2 VAL 42 8.333% * 0.0813% (0.61 1.0 1.00 0.02 0.13) = 0.081% HG3 LYS+ 102 - QG2 VAL 42 8.333% * 0.0813% (0.61 1.0 1.00 0.02 0.02) = 0.081% HD3 LYS+ 121 - QG2 VAL 42 8.333% * 0.0477% (0.36 1.0 1.00 0.02 0.02) = 0.048% HB2 LEU 80 - QG2 VAL 42 8.333% * 0.0328% (0.25 1.0 1.00 0.02 0.02) = 0.033% Peak 427 (0.37, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.779, support = 3.14, residual support = 51.8: * O T QG1 VAL 42 - QG2 VAL 42 25.000% * 74.1360% (0.77 10.0 10.00 4.00 69.61) = 74.136% kept T QB ALA 47 - QG2 VAL 42 25.000% * 25.7960% (0.80 1.0 10.00 0.67 0.59) = 25.796% kept HG2 LYS+ 112 - QG2 VAL 42 25.000% * 0.0528% (0.55 1.0 1.00 0.02 0.02) = 0.053% QB ALA 64 - QG2 VAL 42 25.000% * 0.0152% (0.16 1.0 1.00 0.02 0.02) = 0.015% Peak 428 (0.15, 0.15, 20.83 ppm): 1 diagonal assignment: * QG2 VAL 42 - QG2 VAL 42 (0.64) kept Peak 429 (4.67, 4.67, 60.29 ppm): 1 diagonal assignment: * HA VAL 43 - HA VAL 43 (1.00) kept Peak 430 (1.77, 4.67, 60.29 ppm): 4 chemical-shift based assignments, quality = 0.963, support = 3.29, residual support = 50.6: * O T HB VAL 43 - HA VAL 43 25.000% * 99.7401% (0.97 10.0 10.00 3.30 50.74) = 99.740% kept HB2 LYS+ 99 - HA VAL 43 25.000% * 0.1031% (1.00 1.0 1.00 0.02 0.02) = 0.103% QD LYS+ 81 - HA VAL 43 25.000% * 0.1024% (0.99 1.0 1.00 0.02 0.02) = 0.102% HB3 GLN 17 - HA VAL 43 25.000% * 0.0544% (0.53 1.0 1.00 0.02 0.02) = 0.054% Peak 431 (0.76, 4.67, 60.29 ppm): 9 chemical-shift based assignments, quality = 0.876, support = 4.1, residual support = 47.5: * O T QG1 VAL 43 - HA VAL 43 11.111% * 93.2881% (0.90 10.0 10.00 4.34 50.74) = 93.288% kept QD2 LEU 73 - HA VAL 43 11.111% * 3.1842% (0.53 1.0 1.00 1.16 3.03) = 3.184% kept QG1 VAL 41 - HA VAL 43 11.111% * 2.3096% (0.99 1.0 1.00 0.45 1.51) = 2.310% kept QG2 THR 46 - HA VAL 43 11.111% * 0.7636% (0.57 1.0 1.00 0.26 0.02) = 0.764% QG2 VAL 18 - HA VAL 43 11.111% * 0.3122% (0.69 1.0 1.00 0.09 0.02) = 0.312% HG LEU 31 - HA VAL 43 11.111% * 0.0715% (0.69 1.0 1.00 0.02 0.85) = 0.071% QD1 ILE 56 - HA VAL 43 11.111% * 0.0289% (0.28 1.0 1.00 0.02 0.02) = 0.029% QD1 ILE 19 - HA VAL 43 11.111% * 0.0259% (0.25 1.0 1.00 0.02 0.02) = 0.026% QD2 LEU 104 - HA VAL 43 11.111% * 0.0160% (0.15 1.0 1.00 0.02 0.13) = 0.016% Peak 432 (0.06, 4.67, 60.29 ppm): 3 chemical-shift based assignments, quality = 0.693, support = 2.29, residual support = 33.9: * O T QG2 VAL 43 - HA VAL 43 33.333% * 66.1890% (0.69 10.0 10.00 3.00 50.74) = 66.189% kept T QD2 LEU 31 - HA VAL 43 33.333% * 32.8110% (0.73 1.0 10.00 0.94 0.85) = 32.811% kept QG2 VAL 83 - HA VAL 43 33.333% * 1.0000% (0.28 1.0 1.00 0.75 0.02) = 1.000% Peak 433 (4.67, 1.77, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.963, support = 3.29, residual support = 50.6: * O T HA VAL 43 - HB VAL 43 25.000% * 99.8083% (0.97 10.0 10.00 3.30 50.74) = 99.808% kept HA ASN 69 - HB VAL 43 25.000% * 0.0895% (0.87 1.0 1.00 0.02 0.02) = 0.090% HA HIS 22 - HB VAL 43 25.000% * 0.0799% (0.77 1.0 1.00 0.02 0.02) = 0.080% HA LEU 71 - HB VAL 43 25.000% * 0.0222% (0.21 1.0 1.00 0.02 0.02) = 0.022% Peak 434 (1.77, 1.77, 34.62 ppm): 1 diagonal assignment: * HB VAL 43 - HB VAL 43 (0.93) kept Peak 435 (0.76, 1.77, 34.62 ppm): 9 chemical-shift based assignments, quality = 0.856, support = 2.87, residual support = 36.6: * O T QG1 VAL 43 - HB VAL 43 11.111% * 71.4766% (0.87 10.0 10.00 3.81 50.74) = 71.477% kept T QG1 VAL 41 - HB VAL 43 11.111% * 22.7440% (0.96 1.0 10.00 0.58 1.51) = 22.744% kept T QD2 LEU 104 - HB VAL 43 11.111% * 2.4269% (0.15 1.0 10.00 0.39 0.13) = 2.427% kept T QG2 VAL 18 - HB VAL 43 11.111% * 2.3922% (0.66 1.0 10.00 0.09 0.02) = 2.392% kept QG2 THR 46 - HB VAL 43 11.111% * 0.8216% (0.55 1.0 1.00 0.36 0.02) = 0.822% HG LEU 31 - HB VAL 43 11.111% * 0.0547% (0.66 1.0 1.00 0.02 0.85) = 0.055% QD2 LEU 73 - HB VAL 43 11.111% * 0.0419% (0.51 1.0 1.00 0.02 3.03) = 0.042% QD1 ILE 56 - HB VAL 43 11.111% * 0.0222% (0.27 1.0 1.00 0.02 0.02) = 0.022% QD1 ILE 19 - HB VAL 43 11.111% * 0.0199% (0.24 1.0 1.00 0.02 0.02) = 0.020% Peak 436 (0.06, 1.77, 34.62 ppm): 3 chemical-shift based assignments, quality = 0.671, support = 2.18, residual support = 34.6: * O T QG2 VAL 43 - HB VAL 43 33.333% * 67.6092% (0.66 10.0 10.00 2.80 50.74) = 67.609% kept T QD2 LEU 31 - HB VAL 43 33.333% * 31.3470% (0.70 1.0 10.00 0.88 0.85) = 31.347% kept QG2 VAL 83 - HB VAL 43 33.333% * 1.0438% (0.27 1.0 1.00 0.76 0.02) = 1.044% kept Peak 437 (4.67, 0.76, 21.16 ppm): 4 chemical-shift based assignments, quality = 0.895, support = 4.33, residual support = 50.6: * O T HA VAL 43 - QG1 VAL 43 25.000% * 99.8083% (0.90 10.0 10.00 4.34 50.74) = 99.808% kept HA ASN 69 - QG1 VAL 43 25.000% * 0.0895% (0.80 1.0 1.00 0.02 0.02) = 0.090% HA HIS 22 - QG1 VAL 43 25.000% * 0.0799% (0.72 1.0 1.00 0.02 0.02) = 0.080% HA LEU 71 - QG1 VAL 43 25.000% * 0.0222% (0.20 1.0 1.00 0.02 0.02) = 0.022% Peak 438 (1.77, 0.76, 21.16 ppm): 4 chemical-shift based assignments, quality = 0.863, support = 3.8, residual support = 50.6: * O T HB VAL 43 - QG1 VAL 43 25.000% * 99.7401% (0.87 10.0 10.00 3.81 50.74) = 99.740% kept HB2 LYS+ 99 - QG1 VAL 43 25.000% * 0.1031% (0.89 1.0 1.00 0.02 0.02) = 0.103% QD LYS+ 81 - QG1 VAL 43 25.000% * 0.1024% (0.89 1.0 1.00 0.02 0.02) = 0.102% HB3 GLN 17 - QG1 VAL 43 25.000% * 0.0544% (0.47 1.0 1.00 0.02 0.02) = 0.054% Peak 439 (0.76, 0.76, 21.16 ppm): 1 diagonal assignment: * QG1 VAL 43 - QG1 VAL 43 (0.80) kept Peak 440 (0.06, 0.76, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.628, support = 2.88, residual support = 33.5: * O T QG2 VAL 43 - QG1 VAL 43 33.333% * 65.4722% (0.62 10.0 10.00 3.87 50.74) = 65.472% kept T QD2 LEU 31 - QG1 VAL 43 33.333% * 34.5013% (0.65 1.0 10.00 1.00 0.85) = 34.501% kept QG2 VAL 83 - QG1 VAL 43 33.333% * 0.0265% (0.25 1.0 1.00 0.02 0.02) = 0.027% Peak 442 (1.77, 0.06, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.608, support = 2.58, residual support = 45.0: * O T HB VAL 43 - QG2 VAL 43 12.500% * 88.5587% (0.66 10.0 10.00 2.80 50.74) = 88.559% kept T HB VAL 43 - QD2 LEU 31 12.500% * 11.1443% (0.19 1.0 10.00 0.88 0.85) = 11.144% kept HB2 LYS+ 99 - QG2 VAL 43 12.500% * 0.0916% (0.69 1.0 1.00 0.02 0.02) = 0.092% QD LYS+ 81 - QG2 VAL 43 12.500% * 0.0910% (0.68 1.0 1.00 0.02 0.02) = 0.091% HB3 GLN 17 - QG2 VAL 43 12.500% * 0.0483% (0.36 1.0 1.00 0.02 0.02) = 0.048% HB2 LYS+ 99 - QD2 LEU 31 12.500% * 0.0263% (0.20 1.0 1.00 0.02 0.02) = 0.026% QD LYS+ 81 - QD2 LEU 31 12.500% * 0.0261% (0.20 1.0 1.00 0.02 0.02) = 0.026% HB3 GLN 17 - QD2 LEU 31 12.500% * 0.0139% (0.10 1.0 1.00 0.02 0.02) = 0.014% Peak 443 (0.76, 0.06, 21.48 ppm): 18 chemical-shift based assignments, quality = 0.511, support = 3.62, residual support = 66.5: * O T QG1 VAL 43 - QG2 VAL 43 5.556% * 70.1484% (0.62 10.0 10.00 3.87 50.74) = 70.148% kept O T HG LEU 31 - QD2 LEU 31 5.556% * 15.4157% (0.14 10.0 10.00 5.46 199.57) = 15.416% kept T HG LEU 31 - QG2 VAL 43 5.556% * 12.2457% (0.47 1.0 10.00 0.46 0.85) = 12.246% kept QG1 VAL 41 - QG2 VAL 43 5.556% * 0.8991% (0.68 1.0 1.00 0.23 1.51) = 0.899% QD2 LEU 73 - QD2 LEU 31 5.556% * 0.3409% (0.10 1.0 1.00 0.58 0.50) = 0.341% QG2 VAL 18 - QG2 VAL 43 5.556% * 0.2348% (0.47 1.0 1.00 0.09 0.02) = 0.235% T QG1 VAL 43 - QD2 LEU 31 5.556% * 0.2013% (0.18 1.0 10.00 0.02 0.85) = 0.201% QG2 THR 46 - QG2 VAL 43 5.556% * 0.1816% (0.39 1.0 1.00 0.08 0.02) = 0.182% QD1 ILE 56 - QD2 LEU 31 5.556% * 0.1787% (0.05 1.0 1.00 0.57 0.10) = 0.179% QD2 LEU 73 - QG2 VAL 43 5.556% * 0.0412% (0.36 1.0 1.00 0.02 3.03) = 0.041% QG1 VAL 41 - QD2 LEU 31 5.556% * 0.0222% (0.20 1.0 1.00 0.02 0.02) = 0.022% QD1 ILE 56 - QG2 VAL 43 5.556% * 0.0217% (0.19 1.0 1.00 0.02 0.02) = 0.022% QD1 ILE 19 - QG2 VAL 43 5.556% * 0.0195% (0.17 1.0 1.00 0.02 0.02) = 0.020% QG2 VAL 18 - QD2 LEU 31 5.556% * 0.0154% (0.14 1.0 1.00 0.02 0.02) = 0.015% QG2 THR 46 - QD2 LEU 31 5.556% * 0.0127% (0.11 1.0 1.00 0.02 0.02) = 0.013% QD2 LEU 104 - QG2 VAL 43 5.556% * 0.0121% (0.11 1.0 1.00 0.02 0.13) = 0.012% QD1 ILE 19 - QD2 LEU 31 5.556% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.006% QD2 LEU 104 - QD2 LEU 31 5.556% * 0.0035% (0.03 1.0 1.00 0.02 0.29) = 0.003% Peak 444 (0.06, 0.06, 21.48 ppm): 2 diagonal assignments: * QG2 VAL 43 - QG2 VAL 43 (0.47) kept QD2 LEU 31 - QD2 LEU 31 (0.14) kept Peak 445 (4.29, 4.29, 51.33 ppm): 1 diagonal assignment: * HA ASP- 44 - HA ASP- 44 (1.00) kept Peak 446 (2.27, 4.29, 51.33 ppm): 9 chemical-shift based assignments, quality = 0.972, support = 2.48, residual support = 35.3: * O T HB2 ASP- 44 - HA ASP- 44 11.111% * 97.1917% (1.00 10.0 10.00 2.55 36.27) = 97.192% kept T QG GLU- 14 - HA ASP- 44 11.111% * 0.9698% (1.00 1.0 10.00 0.02 0.02) = 0.970% T QG GLU- 15 - HA ASP- 44 11.111% * 0.9527% (0.98 1.0 10.00 0.02 0.02) = 0.953% T QB MET 11 - HA ASP- 44 11.111% * 0.5895% (0.61 1.0 10.00 0.02 0.02) = 0.589% HB3 PHE 72 - HA ASP- 44 11.111% * 0.0953% (0.98 1.0 1.00 0.02 0.02) = 0.095% QG GLN 90 - HA ASP- 44 11.111% * 0.0919% (0.95 1.0 1.00 0.02 0.02) = 0.092% HG12 ILE 119 - HA ASP- 44 11.111% * 0.0629% (0.65 1.0 1.00 0.02 0.02) = 0.063% HB2 GLU- 29 - HA ASP- 44 11.111% * 0.0270% (0.28 1.0 1.00 0.02 0.02) = 0.027% HG3 MET 92 - HA ASP- 44 11.111% * 0.0192% (0.20 1.0 1.00 0.02 2.65) = 0.019% Peak 447 (1.34, 4.29, 51.33 ppm): 13 chemical-shift based assignments, quality = 0.951, support = 2.95, residual support = 29.7: * O T HB3 ASP- 44 - HA ASP- 44 7.692% * 81.7524% (1.00 10.0 10.00 3.50 36.27) = 81.752% kept T QB ALA 84 - HA ASP- 44 7.692% * 16.0942% (0.80 1.0 10.00 0.49 0.02) = 16.094% kept HG2 LYS+ 99 - HA ASP- 44 7.692% * 1.0653% (0.45 1.0 1.00 0.58 0.02) = 1.065% kept HG2 LYS+ 111 - HA ASP- 44 7.692% * 0.5937% (0.73 1.0 1.00 0.20 0.32) = 0.594% HB2 LEU 63 - HA ASP- 44 7.692% * 0.0801% (0.98 1.0 1.00 0.02 0.02) = 0.080% QB ALA 124 - HA ASP- 44 7.692% * 0.0789% (0.97 1.0 1.00 0.02 0.02) = 0.079% HB3 LEU 80 - HA ASP- 44 7.692% * 0.0755% (0.92 1.0 1.00 0.02 0.02) = 0.075% HG LEU 98 - HA ASP- 44 7.692% * 0.0733% (0.90 1.0 1.00 0.02 0.02) = 0.073% HB2 LEU 31 - HA ASP- 44 7.692% * 0.0655% (0.80 1.0 1.00 0.02 0.24) = 0.065% HB3 PRO 93 - HA ASP- 44 7.692% * 0.0625% (0.76 1.0 1.00 0.02 0.02) = 0.062% HG2 LYS+ 38 - HA ASP- 44 7.692% * 0.0279% (0.34 1.0 1.00 0.02 0.02) = 0.028% HG3 LYS+ 106 - HA ASP- 44 7.692% * 0.0182% (0.22 1.0 1.00 0.02 0.02) = 0.018% HB2 LYS+ 112 - HA ASP- 44 7.692% * 0.0126% (0.15 1.0 1.00 0.02 0.02) = 0.013% Peak 448 (4.29, 2.27, 38.87 ppm): 12 chemical-shift based assignments, quality = 0.981, support = 2.51, residual support = 35.6: * O T HA ASP- 44 - HB2 ASP- 44 8.333% * 98.1053% (1.00 10.0 10.00 2.55 36.27) = 98.105% kept T HA MET 11 - HB2 ASP- 44 8.333% * 0.9789% (1.00 1.0 10.00 0.02 0.02) = 0.979% T HA GLU- 14 - HB2 ASP- 44 8.333% * 0.3682% (0.38 1.0 10.00 0.02 0.02) = 0.368% HA SER 85 - HB2 ASP- 44 8.333% * 0.0972% (0.99 1.0 1.00 0.02 0.02) = 0.097% HB THR 77 - HB2 ASP- 44 8.333% * 0.0972% (0.99 1.0 1.00 0.02 0.02) = 0.097% HA ILE 103 - HB2 ASP- 44 8.333% * 0.0928% (0.95 1.0 1.00 0.02 0.02) = 0.093% HA GLU- 79 - HB2 ASP- 44 8.333% * 0.0595% (0.61 1.0 1.00 0.02 0.02) = 0.060% HA THR 39 - HB2 ASP- 44 8.333% * 0.0516% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA ALA 12 - HB2 ASP- 44 8.333% * 0.0478% (0.49 1.0 1.00 0.02 0.02) = 0.048% HA ASP- 86 - HB2 ASP- 44 8.333% * 0.0440% (0.45 1.0 1.00 0.02 0.02) = 0.044% HA1 GLY 51 - HB2 ASP- 44 8.333% * 0.0403% (0.41 1.0 1.00 0.02 0.02) = 0.040% HA ALA 57 - HB2 ASP- 44 8.333% * 0.0172% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 449 (2.27, 2.27, 38.87 ppm): 1 diagonal assignment: * HB2 ASP- 44 - HB2 ASP- 44 (1.00) kept Peak 450 (1.34, 2.27, 38.87 ppm): 13 chemical-shift based assignments, quality = 0.987, support = 2.57, residual support = 35.0: * O T HB3 ASP- 44 - HB2 ASP- 44 7.692% * 96.5982% (1.00 10.0 10.00 2.64 36.27) = 96.598% kept HB3 PRO 93 - HB2 ASP- 44 7.692% * 2.7006% (0.76 1.0 1.00 0.73 0.02) = 2.701% kept HB2 LEU 63 - HB2 ASP- 44 7.692% * 0.0947% (0.98 1.0 1.00 0.02 0.02) = 0.095% QB ALA 124 - HB2 ASP- 44 7.692% * 0.0932% (0.97 1.0 1.00 0.02 0.02) = 0.093% HB3 LEU 80 - HB2 ASP- 44 7.692% * 0.0892% (0.92 1.0 1.00 0.02 0.02) = 0.089% HG LEU 98 - HB2 ASP- 44 7.692% * 0.0866% (0.90 1.0 1.00 0.02 0.02) = 0.087% QB ALA 84 - HB2 ASP- 44 7.692% * 0.0773% (0.80 1.0 1.00 0.02 0.02) = 0.077% HB2 LEU 31 - HB2 ASP- 44 7.692% * 0.0773% (0.80 1.0 1.00 0.02 0.24) = 0.077% HG2 LYS+ 111 - HB2 ASP- 44 7.692% * 0.0701% (0.73 1.0 1.00 0.02 0.32) = 0.070% HG2 LYS+ 99 - HB2 ASP- 44 7.692% * 0.0433% (0.45 1.0 1.00 0.02 0.02) = 0.043% HG2 LYS+ 38 - HB2 ASP- 44 7.692% * 0.0330% (0.34 1.0 1.00 0.02 0.02) = 0.033% HG3 LYS+ 106 - HB2 ASP- 44 7.692% * 0.0215% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB2 LYS+ 112 - HB2 ASP- 44 7.692% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 451 (4.29, 1.34, 38.87 ppm): 12 chemical-shift based assignments, quality = 0.993, support = 3.48, residual support = 36.0: * O T HA ASP- 44 - HB3 ASP- 44 8.333% * 99.3093% (1.00 10.0 10.00 3.50 36.27) = 99.309% kept HA MET 11 - HB3 ASP- 44 8.333% * 0.0991% (1.00 1.0 1.00 0.02 0.02) = 0.099% HB THR 77 - HB3 ASP- 44 8.333% * 0.0984% (0.99 1.0 1.00 0.02 0.02) = 0.098% HA SER 85 - HB3 ASP- 44 8.333% * 0.0984% (0.99 1.0 1.00 0.02 0.02) = 0.098% HA ILE 103 - HB3 ASP- 44 8.333% * 0.0939% (0.95 1.0 1.00 0.02 0.02) = 0.094% HA GLU- 79 - HB3 ASP- 44 8.333% * 0.0602% (0.61 1.0 1.00 0.02 0.02) = 0.060% HA THR 39 - HB3 ASP- 44 8.333% * 0.0522% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA ALA 12 - HB3 ASP- 44 8.333% * 0.0483% (0.49 1.0 1.00 0.02 0.02) = 0.048% HA ASP- 86 - HB3 ASP- 44 8.333% * 0.0445% (0.45 1.0 1.00 0.02 0.02) = 0.045% HA1 GLY 51 - HB3 ASP- 44 8.333% * 0.0408% (0.41 1.0 1.00 0.02 0.02) = 0.041% HA GLU- 14 - HB3 ASP- 44 8.333% * 0.0373% (0.38 1.0 1.00 0.02 0.02) = 0.037% HA ALA 57 - HB3 ASP- 44 8.333% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 452 (2.27, 1.34, 38.87 ppm): 9 chemical-shift based assignments, quality = 0.994, support = 2.62, residual support = 36.1: * O T HB2 ASP- 44 - HB3 ASP- 44 11.111% * 99.4398% (1.00 10.0 10.00 2.64 36.27) = 99.440% kept QG GLU- 14 - HB3 ASP- 44 11.111% * 0.0992% (1.00 1.0 1.00 0.02 0.02) = 0.099% HB3 PHE 72 - HB3 ASP- 44 11.111% * 0.0975% (0.98 1.0 1.00 0.02 0.02) = 0.097% QG GLU- 15 - HB3 ASP- 44 11.111% * 0.0975% (0.98 1.0 1.00 0.02 0.02) = 0.097% QG GLN 90 - HB3 ASP- 44 11.111% * 0.0941% (0.95 1.0 1.00 0.02 0.02) = 0.094% HG12 ILE 119 - HB3 ASP- 44 11.111% * 0.0643% (0.65 1.0 1.00 0.02 0.02) = 0.064% QB MET 11 - HB3 ASP- 44 11.111% * 0.0603% (0.61 1.0 1.00 0.02 0.02) = 0.060% HB2 GLU- 29 - HB3 ASP- 44 11.111% * 0.0276% (0.28 1.0 1.00 0.02 0.02) = 0.028% HG3 MET 92 - HB3 ASP- 44 11.111% * 0.0197% (0.20 1.0 1.00 0.02 2.65) = 0.020% Peak 453 (1.34, 1.34, 38.87 ppm): 1 diagonal assignment: * HB3 ASP- 44 - HB3 ASP- 44 (1.00) kept Peak 454 (4.86, 4.86, 58.73 ppm): 1 diagonal assignment: * HA PHE 45 - HA PHE 45 (1.00) kept Peak 455 (3.05, 4.86, 58.73 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 3.29, residual support = 68.0: * O T HB2 PHE 45 - HA PHE 45 33.333% * 99.8680% (1.00 10.0 10.00 3.29 68.06) = 99.868% kept QE LYS+ 111 - HA PHE 45 33.333% * 0.0945% (0.95 1.0 1.00 0.02 2.69) = 0.094% HB2 CYS 21 - HA PHE 45 33.333% * 0.0375% (0.38 1.0 1.00 0.02 0.02) = 0.037% Peak 456 (2.42, 4.86, 58.73 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 3.89, residual support = 67.8: * O T HB3 PHE 45 - HA PHE 45 14.286% * 99.6736% (1.00 10.0 10.00 3.91 68.06) = 99.674% kept QE LYS+ 112 - HA PHE 45 14.286% * 0.0997% (1.00 1.0 1.00 0.02 0.36) = 0.100% HB VAL 107 - HA PHE 45 14.286% * 0.0762% (0.76 1.0 1.00 0.02 0.02) = 0.076% HG2 GLU- 29 - HA PHE 45 14.286% * 0.0645% (0.65 1.0 1.00 0.02 0.02) = 0.064% HB3 ASP- 86 - HA PHE 45 14.286% * 0.0485% (0.49 1.0 1.00 0.02 0.02) = 0.049% QG GLN 32 - HA PHE 45 14.286% * 0.0222% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB3 ASP- 62 - HA PHE 45 14.286% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 457 (4.86, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 0.993, support = 3.25, residual support = 67.0: * O T HA PHE 45 - HB2 PHE 45 33.333% * 98.3850% (1.00 10.0 10.00 3.29 68.06) = 98.385% kept HA VAL 41 - HB2 PHE 45 33.333% * 1.5905% (0.61 1.0 1.00 0.53 0.11) = 1.591% kept HA HIS 122 - HB2 PHE 45 33.333% * 0.0245% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 458 (3.05, 3.05, 39.30 ppm): 1 diagonal assignment: * HB2 PHE 45 - HB2 PHE 45 (1.00) kept Peak 459 (2.42, 3.05, 39.30 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 3.28, residual support = 67.8: * O T HB3 PHE 45 - HB2 PHE 45 14.286% * 99.6736% (1.00 10.0 10.00 3.29 68.06) = 99.674% kept QE LYS+ 112 - HB2 PHE 45 14.286% * 0.0997% (1.00 1.0 1.00 0.02 0.36) = 0.100% HB VAL 107 - HB2 PHE 45 14.286% * 0.0762% (0.76 1.0 1.00 0.02 0.02) = 0.076% HG2 GLU- 29 - HB2 PHE 45 14.286% * 0.0645% (0.65 1.0 1.00 0.02 0.02) = 0.064% HB3 ASP- 86 - HB2 PHE 45 14.286% * 0.0485% (0.49 1.0 1.00 0.02 0.02) = 0.049% QG GLN 32 - HB2 PHE 45 14.286% * 0.0222% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB3 ASP- 62 - HB2 PHE 45 14.286% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 460 (4.86, 2.42, 39.30 ppm): 3 chemical-shift based assignments, quality = 0.994, support = 3.85, residual support = 67.0: * O T HA PHE 45 - HB3 PHE 45 33.333% * 98.4031% (1.00 10.0 10.00 3.91 68.06) = 98.403% kept HA VAL 41 - HB3 PHE 45 33.333% * 1.5724% (0.61 1.0 1.00 0.53 0.11) = 1.572% kept HA HIS 122 - HB3 PHE 45 33.333% * 0.0245% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 461 (3.05, 2.42, 39.30 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 3.29, residual support = 68.0: * O T HB2 PHE 45 - HB3 PHE 45 33.333% * 99.8680% (1.00 10.0 10.00 3.29 68.06) = 99.868% kept QE LYS+ 111 - HB3 PHE 45 33.333% * 0.0945% (0.95 1.0 1.00 0.02 2.69) = 0.094% HB2 CYS 21 - HB3 PHE 45 33.333% * 0.0375% (0.38 1.0 1.00 0.02 0.02) = 0.037% Peak 462 (2.42, 2.42, 39.30 ppm): 1 diagonal assignment: * HB3 PHE 45 - HB3 PHE 45 (1.00) kept Peak 463 (4.42, 4.42, 58.68 ppm): 3 diagonal assignments: * HA THR 46 - HA THR 46 (1.00) kept HA SER 37 - HA SER 37 (0.98) kept HA SER 13 - HA SER 13 (0.39) kept Peak 464 (3.44, 4.42, 58.68 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 2.68, residual support = 28.5: * O T HB THR 46 - HA THR 46 11.111% * 98.0423% (1.00 10.0 10.00 2.74 29.12) = 98.042% kept T HB THR 46 - HA SER 37 11.111% * 0.9714% (0.99 1.0 10.00 0.02 0.02) = 0.971% T HB THR 46 - HA SER 13 11.111% * 0.5934% (0.61 1.0 10.00 0.02 0.02) = 0.593% HB2 HIS 122 - HA THR 46 11.111% * 0.0879% (0.90 1.0 1.00 0.02 0.02) = 0.088% HB2 HIS 122 - HA SER 37 11.111% * 0.0871% (0.89 1.0 1.00 0.02 0.02) = 0.087% HA LYS+ 112 - HA THR 46 11.111% * 0.0634% (0.65 1.0 1.00 0.02 0.02) = 0.063% HA LYS+ 112 - HA SER 37 11.111% * 0.0628% (0.64 1.0 1.00 0.02 0.02) = 0.063% HB2 HIS 122 - HA SER 13 11.111% * 0.0532% (0.54 1.0 1.00 0.02 0.02) = 0.053% HA LYS+ 112 - HA SER 13 11.111% * 0.0384% (0.39 1.0 1.00 0.02 0.02) = 0.038% Peak 465 (0.75, 4.42, 58.68 ppm): 21 chemical-shift based assignments, quality = 0.963, support = 2.78, residual support = 26.6: * O T QG2 THR 46 - HA THR 46 4.762% * 91.0382% (1.00 10.0 10.00 3.00 29.12) = 91.038% kept QG2 VAL 18 - HA THR 46 4.762% * 4.3643% (0.98 1.0 1.00 0.98 0.71) = 4.364% kept QD1 ILE 19 - HA THR 46 4.762% * 1.1697% (0.84 1.0 1.00 0.31 1.10) = 1.170% kept T QG2 THR 46 - HA SER 37 4.762% * 0.9020% (0.99 1.0 10.00 0.02 0.02) = 0.902% QG1 VAL 43 - HA THR 46 4.762% * 0.7407% (0.84 1.0 1.00 0.19 0.02) = 0.741% QG1 VAL 41 - HA THR 46 4.762% * 0.5561% (0.65 1.0 1.00 0.19 0.02) = 0.556% T QG2 THR 46 - HA SER 13 4.762% * 0.5510% (0.61 1.0 10.00 0.02 0.02) = 0.551% QG2 VAL 18 - HA SER 37 4.762% * 0.0884% (0.97 1.0 1.00 0.02 0.02) = 0.088% QD1 ILE 19 - HA SER 37 4.762% * 0.0753% (0.83 1.0 1.00 0.02 0.02) = 0.075% QG1 VAL 43 - HA SER 37 4.762% * 0.0753% (0.83 1.0 1.00 0.02 0.02) = 0.075% QD2 LEU 104 - HA THR 46 4.762% * 0.0625% (0.69 1.0 1.00 0.02 0.02) = 0.063% QD2 LEU 104 - HA SER 37 4.762% * 0.0620% (0.68 1.0 1.00 0.02 0.02) = 0.062% QG1 VAL 41 - HA SER 37 4.762% * 0.0584% (0.64 1.0 1.00 0.02 0.02) = 0.058% QG2 VAL 18 - HA SER 13 4.762% * 0.0540% (0.59 1.0 1.00 0.02 0.02) = 0.054% QD1 ILE 19 - HA SER 13 4.762% * 0.0460% (0.51 1.0 1.00 0.02 0.02) = 0.046% QG1 VAL 43 - HA SER 13 4.762% * 0.0460% (0.51 1.0 1.00 0.02 0.02) = 0.046% QD2 LEU 104 - HA SER 13 4.762% * 0.0378% (0.42 1.0 1.00 0.02 0.02) = 0.038% QG1 VAL 41 - HA SER 13 4.762% * 0.0356% (0.39 1.0 1.00 0.02 0.02) = 0.036% HG LEU 31 - HA THR 46 4.762% * 0.0140% (0.15 1.0 1.00 0.02 0.02) = 0.014% HG LEU 31 - HA SER 37 4.762% * 0.0139% (0.15 1.0 1.00 0.02 0.02) = 0.014% HG LEU 31 - HA SER 13 4.762% * 0.0085% (0.09 1.0 1.00 0.02 0.02) = 0.009% Peak 466 (4.42, 3.44, 70.99 ppm): 8 chemical-shift based assignments, quality = 0.981, support = 2.68, residual support = 28.6: * O T HA THR 46 - HB THR 46 12.500% * 98.0777% (1.00 10.0 10.00 2.74 29.12) = 98.078% kept T HA SER 37 - HB THR 46 12.500% * 0.9721% (0.99 1.0 10.00 0.02 0.02) = 0.972% T HA SER 13 - HB THR 46 12.500% * 0.6345% (0.65 1.0 10.00 0.02 0.02) = 0.634% HA GLN 17 - HB THR 46 12.500% * 0.0972% (0.99 1.0 1.00 0.02 0.02) = 0.097% HA GLU- 15 - HB THR 46 12.500% * 0.0634% (0.65 1.0 1.00 0.02 0.02) = 0.063% HA PRO 58 - HB THR 46 12.500% * 0.0595% (0.61 1.0 1.00 0.02 0.02) = 0.059% HA VAL 42 - HB THR 46 12.500% * 0.0516% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA LEU 40 - HB THR 46 12.500% * 0.0440% (0.45 1.0 1.00 0.02 0.02) = 0.044% Peak 467 (3.44, 3.44, 70.99 ppm): 1 diagonal assignment: * HB THR 46 - HB THR 46 (1.00) kept Peak 468 (0.75, 3.44, 70.99 ppm): 7 chemical-shift based assignments, quality = 0.996, support = 2.72, residual support = 28.4: * O T QG2 THR 46 - HB THR 46 14.286% * 97.4298% (1.00 10.0 10.00 2.79 29.12) = 97.430% kept QG2 VAL 18 - HB THR 46 14.286% * 2.2625% (0.98 1.0 1.00 0.47 0.71) = 2.262% kept QG1 VAL 43 - HB THR 46 14.286% * 0.0814% (0.84 1.0 1.00 0.02 0.02) = 0.081% QD1 ILE 19 - HB THR 46 14.286% * 0.0814% (0.84 1.0 1.00 0.02 1.10) = 0.081% QD2 LEU 104 - HB THR 46 14.286% * 0.0669% (0.69 1.0 1.00 0.02 0.02) = 0.067% QG1 VAL 41 - HB THR 46 14.286% * 0.0630% (0.65 1.0 1.00 0.02 0.02) = 0.063% HG LEU 31 - HB THR 46 14.286% * 0.0150% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 469 (4.42, 0.75, 18.88 ppm): 8 chemical-shift based assignments, quality = 0.972, support = 2.92, residual support = 28.3: * O T HA THR 46 - QG2 THR 46 12.500% * 97.2205% (1.00 10.0 10.00 3.00 29.12) = 97.221% kept T HA SER 37 - QG2 THR 46 12.500% * 0.9636% (0.99 1.0 10.00 0.02 0.02) = 0.964% HA VAL 42 - QG2 THR 46 12.500% * 0.9251% (0.53 1.0 1.00 0.36 0.02) = 0.925% T HA SER 13 - QG2 THR 46 12.500% * 0.6289% (0.65 1.0 10.00 0.02 0.02) = 0.629% HA GLN 17 - QG2 THR 46 12.500% * 0.0964% (0.99 1.0 1.00 0.02 0.02) = 0.096% HA GLU- 15 - QG2 THR 46 12.500% * 0.0629% (0.65 1.0 1.00 0.02 0.02) = 0.063% HA PRO 58 - QG2 THR 46 12.500% * 0.0590% (0.61 1.0 1.00 0.02 0.02) = 0.059% HA LEU 40 - QG2 THR 46 12.500% * 0.0436% (0.45 1.0 1.00 0.02 0.02) = 0.044% Peak 470 (3.44, 0.75, 18.88 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.78, residual support = 29.1: * O T HB THR 46 - QG2 THR 46 33.333% * 99.8459% (1.00 10.0 10.00 2.79 29.12) = 99.846% kept HB2 HIS 122 - QG2 THR 46 33.333% * 0.0895% (0.90 1.0 1.00 0.02 0.02) = 0.090% HA LYS+ 112 - QG2 THR 46 33.333% * 0.0646% (0.65 1.0 1.00 0.02 0.02) = 0.065% Peak 471 (0.75, 0.75, 18.88 ppm): 1 diagonal assignment: * QG2 THR 46 - QG2 THR 46 (1.00) kept Peak 472 (4.56, 4.56, 52.00 ppm): 1 diagonal assignment: * HA ALA 47 - HA ALA 47 (1.00) kept Peak 473 (0.37, 4.56, 52.00 ppm): 4 chemical-shift based assignments, quality = 0.935, support = 1.64, residual support = 7.82: * O T QB ALA 47 - HA ALA 47 25.000% * 87.0306% (0.95 10.0 10.00 1.83 8.90) = 87.031% kept T QG1 VAL 42 - HA ALA 47 25.000% * 12.8926% (0.87 1.0 10.00 0.32 0.59) = 12.893% kept HG2 LYS+ 112 - HA ALA 47 25.000% * 0.0484% (0.53 1.0 1.00 0.02 0.02) = 0.048% QB ALA 64 - HA ALA 47 25.000% * 0.0284% (0.31 1.0 1.00 0.02 0.02) = 0.028% Peak 474 (4.56, 0.37, 21.60 ppm): 12 chemical-shift based assignments, quality = 0.864, support = 1.68, residual support = 7.51: * O T HA ALA 47 - QB ALA 47 8.333% * 80.4609% (0.95 10.0 10.00 1.83 8.90) = 80.461% kept T HA ALA 47 - QG1 VAL 42 8.333% * 9.9559% (0.72 1.0 10.00 0.32 0.59) = 9.956% kept HA CYS 50 - QB ALA 47 8.333% * 3.4821% (0.42 1.0 1.00 1.93 2.63) = 3.482% kept HA TRP 49 - QB ALA 47 8.333% * 2.4483% (0.26 1.0 1.00 2.19 6.44) = 2.448% kept HA CYS 50 - QG1 VAL 42 8.333% * 1.9940% (0.32 1.0 1.00 1.44 0.54) = 1.994% kept HA TRP 49 - QG1 VAL 42 8.333% * 1.4392% (0.20 1.0 1.00 1.68 2.12) = 1.439% kept HA VAL 108 - QB ALA 47 8.333% * 0.0789% (0.93 1.0 1.00 0.02 0.02) = 0.079% HA VAL 108 - QG1 VAL 42 8.333% * 0.0604% (0.71 1.0 1.00 0.02 0.02) = 0.060% HA1 GLY 109 - QB ALA 47 8.333% * 0.0331% (0.39 1.0 1.00 0.02 0.02) = 0.033% HA1 GLY 109 - QG1 VAL 42 8.333% * 0.0253% (0.30 1.0 1.00 0.02 0.02) = 0.025% HA CYS 21 - QB ALA 47 8.333% * 0.0124% (0.15 1.0 1.00 0.02 0.02) = 0.012% HA CYS 21 - QG1 VAL 42 8.333% * 0.0095% (0.11 1.0 1.00 0.02 0.02) = 0.010% Peak 475 (0.37, 0.37, 21.60 ppm): 2 diagonal assignments: * QB ALA 47 - QB ALA 47 (0.89) kept QG1 VAL 42 - QG1 VAL 42 (0.63) kept Peak 476 (3.99, 3.99, 61.71 ppm): 3 diagonal assignments: * HA SER 48 - HA SER 48 (1.00) kept HB2 SER 82 - HB2 SER 82 (0.35) kept HA VAL 70 - HA VAL 70 (0.06) kept Peak 477 (3.94, 3.99, 61.71 ppm): 30 chemical-shift based assignments, quality = 0.95, support = 1.31, residual support = 7.41: * O T QB SER 48 - HA SER 48 3.333% * 94.4610% (1.00 10.0 10.00 1.38 7.85) = 94.461% kept T QB SER 117 - HB2 SER 82 3.333% * 1.8944% (0.28 1.0 10.00 0.14 0.02) = 1.894% kept T QB SER 117 - HA SER 48 3.333% * 0.6111% (0.65 1.0 10.00 0.02 0.02) = 0.611% T HA2 GLY 16 - HA SER 48 3.333% * 0.5729% (0.61 1.0 10.00 0.02 0.02) = 0.573% T QB SER 85 - HA SER 48 3.333% * 0.5729% (0.61 1.0 10.00 0.02 0.02) = 0.573% T QB SER 48 - HB2 SER 82 3.333% * 0.4153% (0.44 1.0 10.00 0.02 0.02) = 0.415% T QB SER 85 - HB2 SER 82 3.333% * 0.2519% (0.27 1.0 10.00 0.02 0.22) = 0.252% T QB SER 48 - HA VAL 70 3.333% * 0.2152% (0.23 1.0 10.00 0.02 0.02) = 0.215% T QB SER 117 - HA VAL 70 3.333% * 0.1392% (0.15 1.0 10.00 0.02 0.02) = 0.139% T QB SER 85 - HA VAL 70 3.333% * 0.1305% (0.14 1.0 10.00 0.02 0.02) = 0.131% HB THR 94 - HA SER 48 3.333% * 0.0926% (0.98 1.0 1.00 0.02 0.02) = 0.093% HA LYS+ 121 - HA SER 48 3.333% * 0.0894% (0.95 1.0 1.00 0.02 0.02) = 0.089% HA ALA 120 - HA SER 48 3.333% * 0.0872% (0.92 1.0 1.00 0.02 0.02) = 0.087% HA2 GLY 51 - HA SER 48 3.333% * 0.0847% (0.90 1.0 1.00 0.02 0.02) = 0.085% HA LYS+ 65 - HA SER 48 3.333% * 0.0497% (0.53 1.0 1.00 0.02 0.02) = 0.050% HB THR 94 - HB2 SER 82 3.333% * 0.0407% (0.43 1.0 1.00 0.02 0.02) = 0.041% HA LYS+ 121 - HB2 SER 82 3.333% * 0.0393% (0.42 1.0 1.00 0.02 0.02) = 0.039% HA ALA 120 - HB2 SER 82 3.333% * 0.0383% (0.41 1.0 1.00 0.02 0.02) = 0.038% HA2 GLY 51 - HB2 SER 82 3.333% * 0.0372% (0.39 1.0 1.00 0.02 0.02) = 0.037% HA2 GLY 16 - HB2 SER 82 3.333% * 0.0252% (0.27 1.0 1.00 0.02 0.02) = 0.025% HA LYS+ 65 - HB2 SER 82 3.333% * 0.0219% (0.23 1.0 1.00 0.02 0.02) = 0.022% HB THR 94 - HA VAL 70 3.333% * 0.0211% (0.22 1.0 1.00 0.02 0.02) = 0.021% HA LYS+ 121 - HA VAL 70 3.333% * 0.0204% (0.22 1.0 1.00 0.02 0.02) = 0.020% HA ALA 120 - HA VAL 70 3.333% * 0.0199% (0.21 1.0 1.00 0.02 0.02) = 0.020% HA2 GLY 51 - HA VAL 70 3.333% * 0.0193% (0.20 1.0 1.00 0.02 0.02) = 0.019% HA PHE 60 - HA SER 48 3.333% * 0.0146% (0.15 1.0 1.00 0.02 0.02) = 0.015% HA2 GLY 16 - HA VAL 70 3.333% * 0.0131% (0.14 1.0 1.00 0.02 0.02) = 0.013% HA LYS+ 65 - HA VAL 70 3.333% * 0.0113% (0.12 1.0 1.00 0.02 0.02) = 0.011% HA PHE 60 - HB2 SER 82 3.333% * 0.0064% (0.07 1.0 1.00 0.02 0.02) = 0.006% HA PHE 60 - HA VAL 70 3.333% * 0.0033% (0.04 1.0 1.00 0.02 0.02) = 0.003% Peak 478 (3.99, 3.94, 63.31 ppm): 1 diagonal assignment: QB SER 85 - QB SER 85 (0.03) kept Reference assignment not found: HA SER 48 - QB SER 48 Peak 479 (3.94, 3.94, 63.31 ppm): 3 diagonal assignments: * QB SER 48 - QB SER 48 (1.00) kept QB SER 117 - QB SER 117 (0.17) kept QB SER 85 - QB SER 85 (0.15) kept Peak 480 (4.58, 4.58, 54.06 ppm): 2 diagonal assignments: * HA TRP 49 - HA TRP 49 (1.00) kept HA CYS 50 - HA CYS 50 (0.89) kept Peak 481 (3.69, 4.58, 54.06 ppm): 12 chemical-shift based assignments, quality = 0.961, support = 3.46, residual support = 40.9: * O T HB2 TRP 49 - HA TRP 49 8.333% * 50.9151% (1.00 10.0 10.00 3.85 70.36) = 50.915% kept T HB2 TRP 49 - HA CYS 50 8.333% * 47.9899% (0.94 1.0 10.00 3.13 10.58) = 47.990% kept T HA2 GLY 109 - HA TRP 49 8.333% * 0.4077% (0.80 1.0 10.00 0.02 0.02) = 0.408% T HA2 GLY 109 - HA CYS 50 8.333% * 0.3843% (0.75 1.0 10.00 0.02 0.02) = 0.384% HA ILE 119 - HA TRP 49 8.333% * 0.0505% (0.99 1.0 1.00 0.02 0.38) = 0.050% HA THR 118 - HA TRP 49 8.333% * 0.0505% (0.99 1.0 1.00 0.02 1.04) = 0.050% HA ALA 84 - HA TRP 49 8.333% * 0.0482% (0.95 1.0 1.00 0.02 0.02) = 0.048% HA ILE 119 - HA CYS 50 8.333% * 0.0476% (0.93 1.0 1.00 0.02 0.02) = 0.048% HA THR 118 - HA CYS 50 8.333% * 0.0476% (0.93 1.0 1.00 0.02 0.02) = 0.048% HA ALA 84 - HA CYS 50 8.333% * 0.0454% (0.89 1.0 1.00 0.02 0.02) = 0.045% HA VAL 75 - HA TRP 49 8.333% * 0.0069% (0.14 1.0 1.00 0.02 0.02) = 0.007% HA VAL 75 - HA CYS 50 8.333% * 0.0065% (0.13 1.0 1.00 0.02 0.02) = 0.006% Peak 482 (3.15, 4.58, 54.06 ppm): 4 chemical-shift based assignments, quality = 0.811, support = 3.52, residual support = 41.3: * O T HB3 TRP 49 - HA TRP 49 25.000% * 51.4295% (0.84 10.0 10.00 3.86 70.36) = 51.429% kept T HB3 TRP 49 - HA CYS 50 25.000% * 48.4748% (0.79 1.0 10.00 3.16 10.58) = 48.475% kept HB3 PHE 59 - HA TRP 49 25.000% * 0.0493% (0.80 1.0 1.00 0.02 0.02) = 0.049% HB3 PHE 59 - HA CYS 50 25.000% * 0.0465% (0.75 1.0 1.00 0.02 0.02) = 0.046% Peak 483 (4.58, 3.69, 29.61 ppm): 7 chemical-shift based assignments, quality = 0.968, support = 3.48, residual support = 41.1: * O T HA TRP 49 - HB2 TRP 49 14.286% * 51.0809% (1.00 10.0 10.00 3.85 70.36) = 51.081% kept T HA CYS 50 - HB2 TRP 49 14.286% * 48.3205% (0.95 1.0 10.00 3.13 10.58) = 48.320% kept T HA1 GLY 109 - HB2 TRP 49 14.286% * 0.4930% (0.97 1.0 10.00 0.02 0.02) = 0.493% HA CYS 21 - HB2 TRP 49 14.286% * 0.0483% (0.95 1.0 1.00 0.02 0.02) = 0.048% HA LYS+ 102 - HB2 TRP 49 14.286% * 0.0330% (0.65 1.0 1.00 0.02 0.02) = 0.033% HA ALA 47 - HB2 TRP 49 14.286% * 0.0142% (0.28 1.0 1.00 0.02 6.44) = 0.014% HA VAL 108 - HB2 TRP 49 14.286% * 0.0101% (0.20 1.0 1.00 0.02 0.02) = 0.010% Peak 484 (3.69, 3.69, 29.61 ppm): 1 diagonal assignment: * HB2 TRP 49 - HB2 TRP 49 (1.00) kept Peak 485 (3.15, 3.69, 29.61 ppm): 2 chemical-shift based assignments, quality = 0.834, support = 3.0, residual support = 70.3: * O T HB3 TRP 49 - HB2 TRP 49 50.000% * 99.9042% (0.84 10.0 10.00 3.00 70.36) = 99.904% kept HB3 PHE 59 - HB2 TRP 49 50.000% * 0.0958% (0.80 1.0 1.00 0.02 0.02) = 0.096% Peak 486 (4.58, 3.15, 29.61 ppm): 7 chemical-shift based assignments, quality = 0.809, support = 3.5, residual support = 41.1: * O T HA TRP 49 - HB3 TRP 49 14.286% * 51.0970% (0.84 10.0 10.00 3.86 70.36) = 51.097% kept T HA CYS 50 - HB3 TRP 49 14.286% * 48.3357% (0.79 1.0 10.00 3.16 10.58) = 48.336% kept HA ALA 47 - HB3 TRP 49 14.286% * 0.4265% (0.23 1.0 1.00 0.60 6.44) = 0.426% HA1 GLY 109 - HB3 TRP 49 14.286% * 0.0493% (0.81 1.0 1.00 0.02 0.02) = 0.049% HA CYS 21 - HB3 TRP 49 14.286% * 0.0483% (0.79 1.0 1.00 0.02 0.02) = 0.048% HA LYS+ 102 - HB3 TRP 49 14.286% * 0.0331% (0.54 1.0 1.00 0.02 0.02) = 0.033% HA VAL 108 - HB3 TRP 49 14.286% * 0.0101% (0.17 1.0 1.00 0.02 0.02) = 0.010% Peak 487 (3.69, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.833, support = 2.95, residual support = 69.1: * O T HB2 TRP 49 - HB3 TRP 49 16.667% * 98.2075% (0.84 10.0 10.00 3.00 70.36) = 98.207% kept HA THR 118 - HB3 TRP 49 16.667% * 1.5103% (0.83 1.0 1.00 0.31 1.04) = 1.510% kept HA ILE 119 - HB3 TRP 49 16.667% * 0.0973% (0.83 1.0 1.00 0.02 0.38) = 0.097% HA ALA 84 - HB3 TRP 49 16.667% * 0.0929% (0.79 1.0 1.00 0.02 0.02) = 0.093% HA2 GLY 109 - HB3 TRP 49 16.667% * 0.0786% (0.67 1.0 1.00 0.02 0.02) = 0.079% HA VAL 75 - HB3 TRP 49 16.667% * 0.0133% (0.11 1.0 1.00 0.02 0.02) = 0.013% Peak 488 (3.15, 3.15, 29.61 ppm): 1 diagonal assignment: * HB3 TRP 49 - HB3 TRP 49 (0.70) kept Peak 489 (4.58, 4.58, 54.04 ppm): 2 diagonal assignments: * HA CYS 50 - HA CYS 50 (1.00) kept HA TRP 49 - HA TRP 49 (0.89) kept Peak 490 (2.80, 4.58, 54.04 ppm): 10 chemical-shift based assignments, quality = 0.97, support = 2.16, residual support = 8.25: * O T QB CYS 50 - HA CYS 50 10.000% * 51.3514% (1.00 10.0 10.00 1.61 6.10) = 51.351% kept T QB CYS 50 - HA TRP 49 10.000% * 48.4012% (0.94 1.0 10.00 2.76 10.58) = 48.401% kept QE LYS+ 74 - HA CYS 50 10.000% * 0.0512% (1.00 1.0 1.00 0.02 0.02) = 0.051% QE LYS+ 74 - HA TRP 49 10.000% * 0.0483% (0.94 1.0 1.00 0.02 0.02) = 0.048% HB3 ASN 69 - HA CYS 50 10.000% * 0.0411% (0.80 1.0 1.00 0.02 0.02) = 0.041% HB3 ASN 69 - HA TRP 49 10.000% * 0.0388% (0.75 1.0 1.00 0.02 0.02) = 0.039% HB2 PHE 72 - HA CYS 50 10.000% * 0.0175% (0.34 1.0 1.00 0.02 0.02) = 0.018% HB3 ASP- 78 - HA CYS 50 10.000% * 0.0175% (0.34 1.0 1.00 0.02 0.02) = 0.018% HB2 PHE 72 - HA TRP 49 10.000% * 0.0165% (0.32 1.0 1.00 0.02 0.02) = 0.017% HB3 ASP- 78 - HA TRP 49 10.000% * 0.0165% (0.32 1.0 1.00 0.02 0.02) = 0.017% Peak 491 (4.58, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 0.961, support = 2.13, residual support = 8.05: * O T HA CYS 50 - QB CYS 50 14.286% * 49.7025% (1.00 10.0 10.00 1.61 6.10) = 49.702% kept T HA TRP 49 - QB CYS 50 14.286% * 47.0165% (0.95 1.0 10.00 2.76 10.58) = 47.017% kept HA ALA 47 - QB CYS 50 14.286% * 1.8309% (0.45 1.0 1.00 1.64 2.63) = 1.831% kept HA CYS 21 - QB CYS 50 14.286% * 1.3613% (0.80 1.0 1.00 0.68 0.02) = 1.361% kept HA1 GLY 109 - QB CYS 50 14.286% * 0.0496% (1.00 1.0 1.00 0.02 0.02) = 0.050% HA LYS+ 102 - QB CYS 50 14.286% * 0.0223% (0.45 1.0 1.00 0.02 0.02) = 0.022% HA VAL 108 - QB CYS 50 14.286% * 0.0170% (0.34 1.0 1.00 0.02 0.02) = 0.017% Peak 492 (2.80, 2.80, 44.93 ppm): 1 diagonal assignment: * QB CYS 50 - QB CYS 50 (1.00) kept Peak 493 (4.51, 3.98, 51.93 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 6.92, residual support = 205.8: * O T HA PRO 52 - HD2 PRO 52 20.000% * 99.8323% (1.00 10.0 10.00 6.93 206.19) = 99.832% kept HA LYS+ 111 - HD2 PRO 52 20.000% * 0.0646% (0.65 1.0 1.00 0.02 0.02) = 0.065% HA TRP 27 - HD2 PRO 52 20.000% * 0.0525% (0.53 1.0 1.00 0.02 0.02) = 0.053% HA ALA 91 - HD2 PRO 52 20.000% * 0.0308% (0.31 1.0 1.00 0.02 0.02) = 0.031% HA VAL 107 - HD2 PRO 52 20.000% * 0.0198% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 494 (2.63, 3.98, 51.93 ppm): 3 chemical-shift based assignments, quality = 0.986, support = 6.33, residual support = 200.8: * O T HB2 PRO 52 - HD2 PRO 52 33.333% * 97.3585% (1.00 10.0 10.00 6.48 206.19) = 97.359% kept HB2 ASP- 62 - HD2 PRO 52 33.333% * 2.2761% (0.57 1.0 1.00 0.83 1.77) = 2.276% kept T HG2 MET 96 - HD2 PRO 52 33.333% * 0.3654% (0.38 1.0 10.00 0.02 0.02) = 0.365% Peak 495 (1.84, 3.98, 51.93 ppm): 14 chemical-shift based assignments, quality = 0.982, support = 6.44, residual support = 202.4: * O T HB3 PRO 52 - HD2 PRO 52 7.143% * 98.1836% (1.00 10.0 10.00 6.56 206.19) = 98.184% kept T HG LEU 123 - HD2 PRO 52 7.143% * 0.9818% (1.00 1.0 10.00 0.02 0.02) = 0.982% T QB LYS+ 33 - HD2 PRO 52 7.143% * 0.2448% (0.25 1.0 10.00 0.02 0.02) = 0.245% T QB LYS+ 81 - HD2 PRO 52 7.143% * 0.1515% (0.15 1.0 10.00 0.02 0.02) = 0.151% HG12 ILE 103 - HD2 PRO 52 7.143% * 0.0881% (0.90 1.0 1.00 0.02 0.02) = 0.088% HB VAL 41 - HD2 PRO 52 7.143% * 0.0750% (0.76 1.0 1.00 0.02 0.02) = 0.075% QB LYS+ 66 - HD2 PRO 52 7.143% * 0.0556% (0.57 1.0 1.00 0.02 0.02) = 0.056% HG3 PRO 68 - HD2 PRO 52 7.143% * 0.0440% (0.45 1.0 1.00 0.02 0.02) = 0.044% HB ILE 103 - HD2 PRO 52 7.143% * 0.0404% (0.41 1.0 1.00 0.02 0.02) = 0.040% HG2 ARG+ 54 - HD2 PRO 52 7.143% * 0.0368% (0.38 1.0 1.00 0.02 1.04) = 0.037% HB3 ASP- 105 - HD2 PRO 52 7.143% * 0.0335% (0.34 1.0 1.00 0.02 0.02) = 0.033% HG2 PRO 93 - HD2 PRO 52 7.143% * 0.0303% (0.31 1.0 1.00 0.02 0.02) = 0.030% HB3 GLN 90 - HD2 PRO 52 7.143% * 0.0194% (0.20 1.0 1.00 0.02 0.02) = 0.019% QB LYS+ 102 - HD2 PRO 52 7.143% * 0.0151% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 496 (2.32, 3.98, 51.93 ppm): 7 chemical-shift based assignments, quality = 0.992, support = 6.12, residual support = 200.9: * O T HG2 PRO 52 - HD2 PRO 52 14.286% * 97.4150% (1.00 10.0 10.00 6.27 206.19) = 97.415% kept HB2 GLU- 79 - HD2 PRO 52 14.286% * 2.2810% (0.80 1.0 1.00 0.58 0.02) = 2.281% kept HG3 GLU- 25 - HD2 PRO 52 14.286% * 0.0922% (0.95 1.0 1.00 0.02 0.02) = 0.092% QG GLU- 114 - HD2 PRO 52 14.286% * 0.0707% (0.73 1.0 1.00 0.02 0.02) = 0.071% HG2 MET 92 - HD2 PRO 52 14.286% * 0.0630% (0.65 1.0 1.00 0.02 0.02) = 0.063% HG3 GLU- 36 - HD2 PRO 52 14.286% * 0.0630% (0.65 1.0 1.00 0.02 0.02) = 0.063% HB2 PRO 58 - HD2 PRO 52 14.286% * 0.0150% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 497 (2.08, 3.98, 51.93 ppm): 8 chemical-shift based assignments, quality = 0.985, support = 6.22, residual support = 203.2: * O T HG3 PRO 52 - HD2 PRO 52 12.500% * 98.5427% (1.00 10.0 10.00 6.31 206.19) = 98.543% kept T HG2 PRO 58 - HD2 PRO 52 12.500% * 0.9854% (1.00 1.0 10.00 0.02 0.02) = 0.985% T QB GLN 32 - HD2 PRO 52 12.500% * 0.1950% (0.20 1.0 10.00 0.02 0.02) = 0.195% HB2 GLU- 14 - HD2 PRO 52 12.500% * 0.0977% (0.99 1.0 1.00 0.02 0.02) = 0.098% HG2 MET 11 - HD2 PRO 52 12.500% * 0.0966% (0.98 1.0 1.00 0.02 0.02) = 0.097% HB2 PRO 68 - HD2 PRO 52 12.500% * 0.0370% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB2 PRO 93 - HD2 PRO 52 12.500% * 0.0304% (0.31 1.0 1.00 0.02 0.02) = 0.030% HB VAL 24 - HD2 PRO 52 12.500% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 498 (3.98, 3.98, 51.93 ppm): 1 diagonal assignment: * HD2 PRO 52 - HD2 PRO 52 (1.00) kept Peak 499 (4.51, 4.51, 65.44 ppm): 1 diagonal assignment: * HA PRO 52 - HA PRO 52 (1.00) kept Peak 500 (2.63, 4.51, 65.44 ppm): 3 chemical-shift based assignments, quality = 0.996, support = 5.21, residual support = 205.3: * O T HB2 PRO 52 - HA PRO 52 33.333% * 99.5699% (1.00 10.0 10.00 5.23 206.19) = 99.570% kept T HG2 MET 96 - HA PRO 52 33.333% * 0.3737% (0.38 1.0 10.00 0.02 0.02) = 0.374% HB2 ASP- 62 - HA PRO 52 33.333% * 0.0564% (0.57 1.0 1.00 0.02 1.77) = 0.056% Peak 501 (1.84, 4.51, 65.44 ppm): 14 chemical-shift based assignments, quality = 0.993, support = 6.16, residual support = 204.7: * O T HB3 PRO 52 - HA PRO 52 7.143% * 99.2796% (1.00 10.0 10.00 6.21 206.19) = 99.280% kept T QB LYS+ 81 - HA PRO 52 7.143% * 0.1532% (0.15 1.0 10.00 0.02 0.02) = 0.153% HG LEU 123 - HA PRO 52 7.143% * 0.0993% (1.00 1.0 1.00 0.02 0.02) = 0.099% HG12 ILE 103 - HA PRO 52 7.143% * 0.0890% (0.90 1.0 1.00 0.02 0.02) = 0.089% HB VAL 41 - HA PRO 52 7.143% * 0.0759% (0.76 1.0 1.00 0.02 0.02) = 0.076% QB LYS+ 66 - HA PRO 52 7.143% * 0.0562% (0.57 1.0 1.00 0.02 0.02) = 0.056% HG3 PRO 68 - HA PRO 52 7.143% * 0.0445% (0.45 1.0 1.00 0.02 0.02) = 0.045% HB ILE 103 - HA PRO 52 7.143% * 0.0408% (0.41 1.0 1.00 0.02 0.02) = 0.041% HG2 ARG+ 54 - HA PRO 52 7.143% * 0.0373% (0.38 1.0 1.00 0.02 1.04) = 0.037% HB3 ASP- 105 - HA PRO 52 7.143% * 0.0339% (0.34 1.0 1.00 0.02 0.02) = 0.034% HG2 PRO 93 - HA PRO 52 7.143% * 0.0306% (0.31 1.0 1.00 0.02 0.02) = 0.031% QB LYS+ 33 - HA PRO 52 7.143% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.025% HB3 GLN 90 - HA PRO 52 7.143% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.020% QB LYS+ 102 - HA PRO 52 7.143% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 502 (2.32, 4.51, 65.44 ppm): 7 chemical-shift based assignments, quality = 0.99, support = 5.69, residual support = 202.2: * O T HG2 PRO 52 - HA PRO 52 14.286% * 98.0816% (1.00 10.0 10.00 5.79 206.19) = 98.082% kept HB2 GLU- 79 - HA PRO 52 14.286% * 1.1975% (0.80 1.0 1.00 0.30 0.02) = 1.197% kept QG GLU- 114 - HA PRO 52 14.286% * 0.4862% (0.73 1.0 1.00 0.14 0.02) = 0.486% HG3 GLU- 25 - HA PRO 52 14.286% * 0.0928% (0.95 1.0 1.00 0.02 0.02) = 0.093% HG2 MET 92 - HA PRO 52 14.286% * 0.0634% (0.65 1.0 1.00 0.02 0.02) = 0.063% HG3 GLU- 36 - HA PRO 52 14.286% * 0.0634% (0.65 1.0 1.00 0.02 0.02) = 0.063% HB2 PRO 58 - HA PRO 52 14.286% * 0.0151% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 503 (2.08, 4.51, 65.44 ppm): 8 chemical-shift based assignments, quality = 0.987, support = 5.82, residual support = 203.5: * O T HG3 PRO 52 - HA PRO 52 12.500% * 98.7160% (1.00 10.0 10.00 5.90 206.19) = 98.716% kept T HG2 PRO 58 - HA PRO 52 12.500% * 0.9872% (1.00 1.0 10.00 0.02 0.02) = 0.987% HB2 GLU- 14 - HA PRO 52 12.500% * 0.0978% (0.99 1.0 1.00 0.02 0.02) = 0.098% HG2 MET 11 - HA PRO 52 12.500% * 0.0968% (0.98 1.0 1.00 0.02 0.02) = 0.097% HB2 PRO 68 - HA PRO 52 12.500% * 0.0370% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB2 PRO 93 - HA PRO 52 12.500% * 0.0305% (0.31 1.0 1.00 0.02 0.02) = 0.030% QB GLN 32 - HA PRO 52 12.500% * 0.0195% (0.20 1.0 1.00 0.02 0.02) = 0.020% HB VAL 24 - HA PRO 52 12.500% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 504 (3.98, 4.51, 65.44 ppm): 12 chemical-shift based assignments, quality = 0.995, support = 6.89, residual support = 205.1: * O T HD2 PRO 52 - HA PRO 52 8.333% * 99.4673% (1.00 10.0 10.00 6.93 206.19) = 99.467% kept HA GLN 32 - HA PRO 52 8.333% * 0.0941% (0.95 1.0 1.00 0.02 0.02) = 0.094% HA ALA 88 - HA PRO 52 8.333% * 0.0918% (0.92 1.0 1.00 0.02 0.02) = 0.092% HA SER 48 - HA PRO 52 8.333% * 0.0722% (0.73 1.0 1.00 0.02 0.02) = 0.072% HA LYS+ 65 - HA PRO 52 8.333% * 0.0563% (0.57 1.0 1.00 0.02 0.02) = 0.056% QB SER 85 - HA PRO 52 8.333% * 0.0484% (0.49 1.0 1.00 0.02 0.02) = 0.048% HA2 GLY 16 - HA PRO 52 8.333% * 0.0484% (0.49 1.0 1.00 0.02 0.02) = 0.048% HB2 SER 82 - HA PRO 52 8.333% * 0.0339% (0.34 1.0 1.00 0.02 0.02) = 0.034% HA VAL 18 - HA PRO 52 8.333% * 0.0277% (0.28 1.0 1.00 0.02 0.02) = 0.028% HA GLU- 29 - HA PRO 52 8.333% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.025% HA ALA 120 - HA PRO 52 8.333% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% HA LYS+ 33 - HA PRO 52 8.333% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 505 (4.51, 2.63, 32.81 ppm): 10 chemical-shift based assignments, quality = 0.995, support = 5.21, residual support = 205.1: * O T HA PRO 52 - HB2 PRO 52 10.000% * 99.4915% (1.00 10.0 10.00 5.23 206.19) = 99.492% kept T HA PRO 52 - HG2 MET 96 10.000% * 0.2923% (0.29 1.0 10.00 0.02 0.02) = 0.292% HA LYS+ 111 - HB2 PRO 52 10.000% * 0.0644% (0.65 1.0 1.00 0.02 0.02) = 0.064% HA TRP 27 - HB2 PRO 52 10.000% * 0.0523% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA ALA 91 - HB2 PRO 52 10.000% * 0.0307% (0.31 1.0 1.00 0.02 0.02) = 0.031% HA VAL 107 - HB2 PRO 52 10.000% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% HA LYS+ 111 - HG2 MET 96 10.000% * 0.0189% (0.19 1.0 1.00 0.02 0.02) = 0.019% HA TRP 27 - HG2 MET 96 10.000% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% HA ALA 91 - HG2 MET 96 10.000% * 0.0090% (0.09 1.0 1.00 0.02 0.02) = 0.009% HA VAL 107 - HG2 MET 96 10.000% * 0.0058% (0.06 1.0 1.00 0.02 0.02) = 0.006% Peak 506 (2.63, 2.63, 32.81 ppm): 2 diagonal assignments: * HB2 PRO 52 - HB2 PRO 52 (1.00) kept HG2 MET 96 - HG2 MET 96 (0.11) kept Peak 507 (1.84, 2.63, 32.81 ppm): 28 chemical-shift based assignments, quality = 0.988, support = 6.43, residual support = 203.7: * O T HB3 PRO 52 - HB2 PRO 52 3.571% * 98.7825% (1.00 10.0 10.00 6.51 206.19) = 98.782% kept T HB3 PRO 52 - HG2 MET 96 3.571% * 0.2902% (0.29 1.0 10.00 0.02 0.02) = 0.290% T QB LYS+ 81 - HB2 PRO 52 3.571% * 0.1524% (0.15 1.0 10.00 0.02 0.02) = 0.152% HG LEU 123 - HB2 PRO 52 3.571% * 0.0988% (1.00 1.0 1.00 0.02 0.02) = 0.099% HG12 ILE 103 - HB2 PRO 52 3.571% * 0.0886% (0.90 1.0 1.00 0.02 0.02) = 0.089% HB VAL 41 - HB2 PRO 52 3.571% * 0.0755% (0.76 1.0 1.00 0.02 0.02) = 0.075% QB LYS+ 66 - HB2 PRO 52 3.571% * 0.0559% (0.57 1.0 1.00 0.02 0.02) = 0.056% T QB LYS+ 81 - HG2 MET 96 3.571% * 0.0448% (0.05 1.0 10.00 0.02 0.02) = 0.045% HG3 PRO 68 - HB2 PRO 52 3.571% * 0.0443% (0.45 1.0 1.00 0.02 0.02) = 0.044% HB ILE 103 - HB2 PRO 52 3.571% * 0.0406% (0.41 1.0 1.00 0.02 0.02) = 0.041% HG2 ARG+ 54 - HB2 PRO 52 3.571% * 0.0371% (0.38 1.0 1.00 0.02 1.04) = 0.037% HB3 ASP- 105 - HB2 PRO 52 3.571% * 0.0337% (0.34 1.0 1.00 0.02 0.02) = 0.034% HG2 PRO 93 - HB2 PRO 52 3.571% * 0.0305% (0.31 1.0 1.00 0.02 0.02) = 0.030% HG LEU 123 - HG2 MET 96 3.571% * 0.0290% (0.29 1.0 1.00 0.02 0.02) = 0.029% HG12 ILE 103 - HG2 MET 96 3.571% * 0.0260% (0.26 1.0 1.00 0.02 0.02) = 0.026% QB LYS+ 33 - HB2 PRO 52 3.571% * 0.0246% (0.25 1.0 1.00 0.02 0.02) = 0.025% HB VAL 41 - HG2 MET 96 3.571% * 0.0222% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB3 GLN 90 - HB2 PRO 52 3.571% * 0.0195% (0.20 1.0 1.00 0.02 0.02) = 0.020% QB LYS+ 66 - HG2 MET 96 3.571% * 0.0164% (0.17 1.0 1.00 0.02 0.02) = 0.016% QB LYS+ 102 - HB2 PRO 52 3.571% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015% HG3 PRO 68 - HG2 MET 96 3.571% * 0.0130% (0.13 1.0 1.00 0.02 0.02) = 0.013% HB ILE 103 - HG2 MET 96 3.571% * 0.0119% (0.12 1.0 1.00 0.02 0.02) = 0.012% HG2 ARG+ 54 - HG2 MET 96 3.571% * 0.0109% (0.11 1.0 1.00 0.02 0.02) = 0.011% HB3 ASP- 105 - HG2 MET 96 3.571% * 0.0099% (0.10 1.0 1.00 0.02 0.02) = 0.010% HG2 PRO 93 - HG2 MET 96 3.571% * 0.0090% (0.09 1.0 1.00 0.02 0.02) = 0.009% QB LYS+ 33 - HG2 MET 96 3.571% * 0.0072% (0.07 1.0 1.00 0.02 0.02) = 0.007% HB3 GLN 90 - HG2 MET 96 3.571% * 0.0057% (0.06 1.0 1.00 0.02 0.02) = 0.006% QB LYS+ 102 - HG2 MET 96 3.571% * 0.0045% (0.05 1.0 1.00 0.02 0.02) = 0.004% Peak 508 (2.32, 2.63, 32.81 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 5.9, residual support = 202.3: * O T HG2 PRO 52 - HB2 PRO 52 7.143% * 98.0952% (1.00 10.0 10.00 6.01 206.19) = 98.095% kept HB2 GLU- 79 - HB2 PRO 52 7.143% * 1.1976% (0.80 1.0 1.00 0.30 0.02) = 1.198% kept T HG2 PRO 52 - HG2 MET 96 7.143% * 0.2882% (0.29 1.0 10.00 0.02 0.02) = 0.288% HG3 GLU- 25 - HB2 PRO 52 7.143% * 0.0928% (0.95 1.0 1.00 0.02 0.02) = 0.093% QG GLU- 114 - HB2 PRO 52 7.143% * 0.0712% (0.73 1.0 1.00 0.02 0.02) = 0.071% HG3 GLU- 36 - HB2 PRO 52 7.143% * 0.0635% (0.65 1.0 1.00 0.02 0.02) = 0.063% HG2 MET 92 - HB2 PRO 52 7.143% * 0.0635% (0.65 1.0 1.00 0.02 0.02) = 0.063% HG3 GLU- 25 - HG2 MET 96 7.143% * 0.0273% (0.28 1.0 1.00 0.02 0.02) = 0.027% HB2 GLU- 79 - HG2 MET 96 7.143% * 0.0231% (0.24 1.0 1.00 0.02 0.02) = 0.023% QG GLU- 114 - HG2 MET 96 7.143% * 0.0209% (0.21 1.0 1.00 0.02 0.02) = 0.021% HG2 MET 92 - HG2 MET 96 7.143% * 0.0186% (0.19 1.0 1.00 0.02 0.02) = 0.019% HG3 GLU- 36 - HG2 MET 96 7.143% * 0.0186% (0.19 1.0 1.00 0.02 0.02) = 0.019% HB2 PRO 58 - HB2 PRO 52 7.143% * 0.0151% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB2 PRO 58 - HG2 MET 96 7.143% * 0.0044% (0.05 1.0 1.00 0.02 0.02) = 0.004% Peak 509 (2.08, 2.63, 32.81 ppm): 16 chemical-shift based assignments, quality = 0.991, support = 5.79, residual support = 195.3: * O T HG3 PRO 52 - HB2 PRO 52 6.250% * 94.6991% (1.00 10.0 10.00 6.11 206.19) = 94.699% kept T HG2 PRO 58 - HB2 PRO 52 6.250% * 4.3761% (1.00 1.0 10.00 0.09 0.02) = 4.376% kept T HG2 PRO 58 - HG2 MET 96 6.250% * 0.2782% (0.29 1.0 10.00 0.02 0.02) = 0.278% T HG3 PRO 52 - HG2 MET 96 6.250% * 0.2782% (0.29 1.0 10.00 0.02 0.02) = 0.278% HB2 GLU- 14 - HB2 PRO 52 6.250% * 0.0939% (0.99 1.0 1.00 0.02 0.02) = 0.094% HG2 MET 11 - HB2 PRO 52 6.250% * 0.0928% (0.98 1.0 1.00 0.02 0.02) = 0.093% HB2 PRO 68 - HB2 PRO 52 6.250% * 0.0355% (0.38 1.0 1.00 0.02 0.02) = 0.036% HB2 PRO 93 - HB2 PRO 52 6.250% * 0.0292% (0.31 1.0 1.00 0.02 0.02) = 0.029% HB2 GLU- 14 - HG2 MET 96 6.250% * 0.0276% (0.29 1.0 1.00 0.02 0.02) = 0.028% HG2 MET 11 - HG2 MET 96 6.250% * 0.0273% (0.29 1.0 1.00 0.02 0.02) = 0.027% QB GLN 32 - HB2 PRO 52 6.250% * 0.0187% (0.20 1.0 1.00 0.02 0.02) = 0.019% HB VAL 24 - HB2 PRO 52 6.250% * 0.0146% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB2 PRO 68 - HG2 MET 96 6.250% * 0.0104% (0.11 1.0 1.00 0.02 0.02) = 0.010% HB2 PRO 93 - HG2 MET 96 6.250% * 0.0086% (0.09 1.0 1.00 0.02 0.02) = 0.009% QB GLN 32 - HG2 MET 96 6.250% * 0.0055% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB VAL 24 - HG2 MET 96 6.250% * 0.0043% (0.05 1.0 1.00 0.02 0.02) = 0.004% Peak 510 (3.98, 2.63, 32.81 ppm): 24 chemical-shift based assignments, quality = 0.99, support = 6.42, residual support = 204.2: * O T HD2 PRO 52 - HB2 PRO 52 4.167% * 99.0230% (1.00 10.0 10.00 6.48 206.19) = 99.023% kept T HD2 PRO 52 - HG2 MET 96 4.167% * 0.2909% (0.29 1.0 10.00 0.02 0.02) = 0.291% HA GLN 32 - HB2 PRO 52 4.167% * 0.0937% (0.95 1.0 1.00 0.02 0.02) = 0.094% HA ALA 88 - HB2 PRO 52 4.167% * 0.0914% (0.92 1.0 1.00 0.02 0.02) = 0.091% HA SER 48 - HB2 PRO 52 4.167% * 0.0719% (0.73 1.0 1.00 0.02 0.02) = 0.072% HA LYS+ 65 - HB2 PRO 52 4.167% * 0.0561% (0.57 1.0 1.00 0.02 0.02) = 0.056% HA2 GLY 16 - HB2 PRO 52 4.167% * 0.0482% (0.49 1.0 1.00 0.02 0.02) = 0.048% QB SER 85 - HB2 PRO 52 4.167% * 0.0482% (0.49 1.0 1.00 0.02 0.02) = 0.048% HB2 SER 82 - HB2 PRO 52 4.167% * 0.0338% (0.34 1.0 1.00 0.02 0.02) = 0.034% HA VAL 18 - HB2 PRO 52 4.167% * 0.0275% (0.28 1.0 1.00 0.02 0.02) = 0.028% HA GLN 32 - HG2 MET 96 4.167% * 0.0275% (0.28 1.0 1.00 0.02 0.02) = 0.028% HA ALA 88 - HG2 MET 96 4.167% * 0.0269% (0.27 1.0 1.00 0.02 0.02) = 0.027% HA GLU- 29 - HB2 PRO 52 4.167% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.025% HA SER 48 - HG2 MET 96 4.167% * 0.0211% (0.21 1.0 1.00 0.02 0.02) = 0.021% HA ALA 120 - HB2 PRO 52 4.167% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.020% HA LYS+ 65 - HG2 MET 96 4.167% * 0.0165% (0.17 1.0 1.00 0.02 0.02) = 0.016% HA LYS+ 33 - HB2 PRO 52 4.167% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.015% QB SER 85 - HG2 MET 96 4.167% * 0.0142% (0.14 1.0 1.00 0.02 0.02) = 0.014% HA2 GLY 16 - HG2 MET 96 4.167% * 0.0142% (0.14 1.0 1.00 0.02 0.02) = 0.014% HB2 SER 82 - HG2 MET 96 4.167% * 0.0099% (0.10 1.0 1.00 0.02 0.02) = 0.010% HA VAL 18 - HG2 MET 96 4.167% * 0.0081% (0.08 1.0 1.00 0.02 0.29) = 0.008% HA GLU- 29 - HG2 MET 96 4.167% * 0.0073% (0.07 1.0 1.00 0.02 0.02) = 0.007% HA ALA 120 - HG2 MET 96 4.167% * 0.0058% (0.06 1.0 1.00 0.02 0.02) = 0.006% HA LYS+ 33 - HG2 MET 96 4.167% * 0.0045% (0.05 1.0 1.00 0.02 0.02) = 0.004% Peak 511 (4.51, 1.84, 32.81 ppm): 10 chemical-shift based assignments, quality = 0.997, support = 6.19, residual support = 205.6: * O T HA PRO 52 - HB3 PRO 52 10.000% * 99.6990% (1.00 10.0 10.00 6.21 206.19) = 99.699% kept T HA PRO 52 - QB LYS+ 81 10.000% * 0.1144% (0.11 1.0 10.00 0.02 0.02) = 0.114% HA LYS+ 111 - HB3 PRO 52 10.000% * 0.0645% (0.65 1.0 1.00 0.02 0.02) = 0.064% HA TRP 27 - HB3 PRO 52 10.000% * 0.0525% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA ALA 91 - HB3 PRO 52 10.000% * 0.0308% (0.31 1.0 1.00 0.02 0.02) = 0.031% HA VAL 107 - HB3 PRO 52 10.000% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% HA LYS+ 111 - QB LYS+ 81 10.000% * 0.0074% (0.07 1.0 1.00 0.02 0.02) = 0.007% HA TRP 27 - QB LYS+ 81 10.000% * 0.0060% (0.06 1.0 1.00 0.02 0.02) = 0.006% HA ALA 91 - QB LYS+ 81 10.000% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.004% HA VAL 107 - QB LYS+ 81 10.000% * 0.0023% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 512 (2.63, 1.84, 32.81 ppm): 6 chemical-shift based assignments, quality = 0.994, support = 6.47, residual support = 205.0: * O T HB2 PRO 52 - HB3 PRO 52 16.667% * 99.4073% (1.00 10.0 10.00 6.51 206.19) = 99.407% kept T HG2 MET 96 - HB3 PRO 52 16.667% * 0.3731% (0.38 1.0 10.00 0.02 0.02) = 0.373% T HB2 PRO 52 - QB LYS+ 81 16.667% * 0.1140% (0.11 1.0 10.00 0.02 0.02) = 0.114% HB2 ASP- 62 - HB3 PRO 52 16.667% * 0.0563% (0.57 1.0 1.00 0.02 1.77) = 0.056% T HG2 MET 96 - QB LYS+ 81 16.667% * 0.0428% (0.04 1.0 10.00 0.02 0.02) = 0.043% HB2 ASP- 62 - QB LYS+ 81 16.667% * 0.0065% (0.06 1.0 1.00 0.02 0.02) = 0.006% Peak 513 (1.84, 1.84, 32.81 ppm): 2 diagonal assignments: * HB3 PRO 52 - HB3 PRO 52 (1.00) kept QB LYS+ 81 - QB LYS+ 81 (0.02) kept Peak 514 (2.32, 1.84, 32.81 ppm): 14 chemical-shift based assignments, quality = 0.993, support = 5.95, residual support = 202.7: * O T HG2 PRO 52 - HB3 PRO 52 7.143% * 98.3202% (1.00 10.0 10.00 6.05 206.19) = 98.320% kept HB2 GLU- 79 - HB3 PRO 52 7.143% * 1.2004% (0.80 1.0 1.00 0.30 0.02) = 1.200% kept T HG2 PRO 52 - QB LYS+ 81 7.143% * 0.1128% (0.11 1.0 10.00 0.02 0.02) = 0.113% HG3 GLU- 25 - HB3 PRO 52 7.143% * 0.0930% (0.95 1.0 1.00 0.02 0.02) = 0.093% QG GLU- 114 - HB3 PRO 52 7.143% * 0.0714% (0.73 1.0 1.00 0.02 0.02) = 0.071% HG3 GLU- 36 - HB3 PRO 52 7.143% * 0.0636% (0.65 1.0 1.00 0.02 0.02) = 0.064% HG2 MET 92 - HB3 PRO 52 7.143% * 0.0636% (0.65 1.0 1.00 0.02 0.02) = 0.064% T HB2 PRO 58 - QB LYS+ 81 7.143% * 0.0174% (0.02 1.0 10.00 0.02 0.02) = 0.017% HB2 PRO 58 - HB3 PRO 52 7.143% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015% HG3 GLU- 25 - QB LYS+ 81 7.143% * 0.0107% (0.11 1.0 1.00 0.02 0.02) = 0.011% HB2 GLU- 79 - QB LYS+ 81 7.143% * 0.0090% (0.09 1.0 1.00 0.02 0.27) = 0.009% QG GLU- 114 - QB LYS+ 81 7.143% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.008% HG3 GLU- 36 - QB LYS+ 81 7.143% * 0.0073% (0.07 1.0 1.00 0.02 0.02) = 0.007% HG2 MET 92 - QB LYS+ 81 7.143% * 0.0073% (0.07 1.0 1.00 0.02 0.02) = 0.007% Peak 515 (2.08, 1.84, 32.81 ppm): 16 chemical-shift based assignments, quality = 0.982, support = 6.05, residual support = 202.5: * O T HG3 PRO 52 - HB3 PRO 52 6.250% * 98.1909% (1.00 10.0 10.00 6.16 206.19) = 98.191% kept T HG2 PRO 58 - HB3 PRO 52 6.250% * 0.9819% (1.00 1.0 10.00 0.02 0.02) = 0.982% T HB2 PRO 93 - HB3 PRO 52 6.250% * 0.3031% (0.31 1.0 10.00 0.02 0.02) = 0.303% T HG3 PRO 52 - QB LYS+ 81 6.250% * 0.1126% (0.11 1.0 10.00 0.02 0.02) = 0.113% T HG2 PRO 58 - QB LYS+ 81 6.250% * 0.1126% (0.11 1.0 10.00 0.02 0.02) = 0.113% HB2 GLU- 14 - HB3 PRO 52 6.250% * 0.0973% (0.99 1.0 1.00 0.02 0.02) = 0.097% HG2 MET 11 - HB3 PRO 52 6.250% * 0.0962% (0.98 1.0 1.00 0.02 0.02) = 0.096% HB2 PRO 68 - HB3 PRO 52 6.250% * 0.0369% (0.38 1.0 1.00 0.02 0.02) = 0.037% QB GLN 32 - HB3 PRO 52 6.250% * 0.0194% (0.20 1.0 1.00 0.02 0.02) = 0.019% HB VAL 24 - HB3 PRO 52 6.250% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB2 GLU- 14 - QB LYS+ 81 6.250% * 0.0112% (0.11 1.0 1.00 0.02 0.02) = 0.011% HG2 MET 11 - QB LYS+ 81 6.250% * 0.0110% (0.11 1.0 1.00 0.02 0.02) = 0.011% HB2 PRO 68 - QB LYS+ 81 6.250% * 0.0042% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB2 PRO 93 - QB LYS+ 81 6.250% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.003% QB GLN 32 - QB LYS+ 81 6.250% * 0.0022% (0.02 1.0 1.00 0.02 0.02) = 0.002% HB VAL 24 - QB LYS+ 81 6.250% * 0.0017% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 516 (3.98, 1.84, 32.81 ppm): 24 chemical-shift based assignments, quality = 0.98, support = 6.42, residual support = 202.0: * O T HD2 PRO 52 - HB3 PRO 52 4.167% * 97.9761% (1.00 10.0 10.00 6.56 206.19) = 97.976% kept T HA GLN 32 - HB3 PRO 52 4.167% * 0.9268% (0.95 1.0 10.00 0.02 0.02) = 0.927% T HA GLU- 29 - HB3 PRO 52 4.167% * 0.2443% (0.25 1.0 10.00 0.02 0.02) = 0.244% T HA LYS+ 33 - HB3 PRO 52 4.167% * 0.1512% (0.15 1.0 10.00 0.02 0.02) = 0.151% T HD2 PRO 52 - QB LYS+ 81 4.167% * 0.1124% (0.11 1.0 10.00 0.02 0.02) = 0.112% T HA GLN 32 - QB LYS+ 81 4.167% * 0.1063% (0.11 1.0 10.00 0.02 0.02) = 0.106% HA ALA 88 - HB3 PRO 52 4.167% * 0.0904% (0.92 1.0 1.00 0.02 0.02) = 0.090% HA SER 48 - HB3 PRO 52 4.167% * 0.0711% (0.73 1.0 1.00 0.02 0.02) = 0.071% HA LYS+ 65 - HB3 PRO 52 4.167% * 0.0555% (0.57 1.0 1.00 0.02 0.02) = 0.055% HA2 GLY 16 - HB3 PRO 52 4.167% * 0.0477% (0.49 1.0 1.00 0.02 0.02) = 0.048% QB SER 85 - HB3 PRO 52 4.167% * 0.0477% (0.49 1.0 1.00 0.02 0.02) = 0.048% HB2 SER 82 - HB3 PRO 52 4.167% * 0.0334% (0.34 1.0 1.00 0.02 0.02) = 0.033% T HA GLU- 29 - QB LYS+ 81 4.167% * 0.0280% (0.03 1.0 10.00 0.02 0.02) = 0.028% HA VAL 18 - HB3 PRO 52 4.167% * 0.0272% (0.28 1.0 1.00 0.02 0.02) = 0.027% HA ALA 120 - HB3 PRO 52 4.167% * 0.0194% (0.20 1.0 1.00 0.02 0.02) = 0.019% T HA LYS+ 33 - QB LYS+ 81 4.167% * 0.0173% (0.02 1.0 10.00 0.02 4.87) = 0.017% HA ALA 88 - QB LYS+ 81 4.167% * 0.0104% (0.11 1.0 1.00 0.02 0.02) = 0.010% HA SER 48 - QB LYS+ 81 4.167% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.008% HA LYS+ 65 - QB LYS+ 81 4.167% * 0.0064% (0.06 1.0 1.00 0.02 0.02) = 0.006% HA2 GLY 16 - QB LYS+ 81 4.167% * 0.0055% (0.06 1.0 1.00 0.02 0.02) = 0.005% QB SER 85 - QB LYS+ 81 4.167% * 0.0055% (0.06 1.0 1.00 0.02 0.02) = 0.005% HB2 SER 82 - QB LYS+ 81 4.167% * 0.0038% (0.04 1.0 1.00 0.02 10.41) = 0.004% HA VAL 18 - QB LYS+ 81 4.167% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.003% HA ALA 120 - QB LYS+ 81 4.167% * 0.0022% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 517 (4.51, 2.32, 28.73 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 5.78, residual support = 205.8: * O T HA PRO 52 - HG2 PRO 52 20.000% * 99.8323% (1.00 10.0 10.00 5.79 206.19) = 99.832% kept HA LYS+ 111 - HG2 PRO 52 20.000% * 0.0646% (0.65 1.0 1.00 0.02 0.02) = 0.065% HA TRP 27 - HG2 PRO 52 20.000% * 0.0525% (0.53 1.0 1.00 0.02 0.02) = 0.053% HA ALA 91 - HG2 PRO 52 20.000% * 0.0308% (0.31 1.0 1.00 0.02 0.02) = 0.031% HA VAL 107 - HG2 PRO 52 20.000% * 0.0198% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 518 (2.63, 2.32, 28.73 ppm): 3 chemical-shift based assignments, quality = 0.996, support = 5.98, residual support = 205.3: * O T HB2 PRO 52 - HG2 PRO 52 33.333% * 99.5699% (1.00 10.0 10.00 6.01 206.19) = 99.570% kept T HG2 MET 96 - HG2 PRO 52 33.333% * 0.3737% (0.38 1.0 10.00 0.02 0.02) = 0.374% HB2 ASP- 62 - HG2 PRO 52 33.333% * 0.0564% (0.57 1.0 1.00 0.02 1.77) = 0.056% Peak 519 (1.84, 2.32, 28.73 ppm): 14 chemical-shift based assignments, quality = 0.993, support = 6.01, residual support = 204.7: * O T HB3 PRO 52 - HG2 PRO 52 7.143% * 99.2796% (1.00 10.0 10.00 6.05 206.19) = 99.280% kept T QB LYS+ 81 - HG2 PRO 52 7.143% * 0.1532% (0.15 1.0 10.00 0.02 0.02) = 0.153% HG LEU 123 - HG2 PRO 52 7.143% * 0.0993% (1.00 1.0 1.00 0.02 0.02) = 0.099% HG12 ILE 103 - HG2 PRO 52 7.143% * 0.0890% (0.90 1.0 1.00 0.02 0.02) = 0.089% HB VAL 41 - HG2 PRO 52 7.143% * 0.0759% (0.76 1.0 1.00 0.02 0.02) = 0.076% QB LYS+ 66 - HG2 PRO 52 7.143% * 0.0562% (0.57 1.0 1.00 0.02 0.02) = 0.056% HG3 PRO 68 - HG2 PRO 52 7.143% * 0.0445% (0.45 1.0 1.00 0.02 0.02) = 0.045% HB ILE 103 - HG2 PRO 52 7.143% * 0.0408% (0.41 1.0 1.00 0.02 0.02) = 0.041% HG2 ARG+ 54 - HG2 PRO 52 7.143% * 0.0373% (0.38 1.0 1.00 0.02 1.04) = 0.037% HB3 ASP- 105 - HG2 PRO 52 7.143% * 0.0339% (0.34 1.0 1.00 0.02 0.02) = 0.034% HG2 PRO 93 - HG2 PRO 52 7.143% * 0.0306% (0.31 1.0 1.00 0.02 0.02) = 0.031% QB LYS+ 33 - HG2 PRO 52 7.143% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.025% HB3 GLN 90 - HG2 PRO 52 7.143% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.020% QB LYS+ 102 - HG2 PRO 52 7.143% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 520 (2.32, 2.32, 28.73 ppm): 1 diagonal assignment: * HG2 PRO 52 - HG2 PRO 52 (1.00) kept Peak 521 (2.08, 2.32, 28.73 ppm): 8 chemical-shift based assignments, quality = 0.987, support = 5.68, residual support = 203.5: * O T HG3 PRO 52 - HG2 PRO 52 12.500% * 98.7160% (1.00 10.0 10.00 5.75 206.19) = 98.716% kept T HG2 PRO 58 - HG2 PRO 52 12.500% * 0.9872% (1.00 1.0 10.00 0.02 0.02) = 0.987% HB2 GLU- 14 - HG2 PRO 52 12.500% * 0.0978% (0.99 1.0 1.00 0.02 0.02) = 0.098% HG2 MET 11 - HG2 PRO 52 12.500% * 0.0968% (0.98 1.0 1.00 0.02 0.02) = 0.097% HB2 PRO 68 - HG2 PRO 52 12.500% * 0.0370% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB2 PRO 93 - HG2 PRO 52 12.500% * 0.0305% (0.31 1.0 1.00 0.02 0.02) = 0.030% QB GLN 32 - HG2 PRO 52 12.500% * 0.0195% (0.20 1.0 1.00 0.02 0.02) = 0.020% HB VAL 24 - HG2 PRO 52 12.500% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 522 (3.98, 2.32, 28.73 ppm): 12 chemical-shift based assignments, quality = 0.995, support = 6.24, residual support = 205.1: * O T HD2 PRO 52 - HG2 PRO 52 8.333% * 99.4673% (1.00 10.0 10.00 6.27 206.19) = 99.467% kept HA GLN 32 - HG2 PRO 52 8.333% * 0.0941% (0.95 1.0 1.00 0.02 0.02) = 0.094% HA ALA 88 - HG2 PRO 52 8.333% * 0.0918% (0.92 1.0 1.00 0.02 0.02) = 0.092% HA SER 48 - HG2 PRO 52 8.333% * 0.0722% (0.73 1.0 1.00 0.02 0.02) = 0.072% HA LYS+ 65 - HG2 PRO 52 8.333% * 0.0563% (0.57 1.0 1.00 0.02 0.02) = 0.056% QB SER 85 - HG2 PRO 52 8.333% * 0.0484% (0.49 1.0 1.00 0.02 0.02) = 0.048% HA2 GLY 16 - HG2 PRO 52 8.333% * 0.0484% (0.49 1.0 1.00 0.02 0.02) = 0.048% HB2 SER 82 - HG2 PRO 52 8.333% * 0.0339% (0.34 1.0 1.00 0.02 0.02) = 0.034% HA VAL 18 - HG2 PRO 52 8.333% * 0.0277% (0.28 1.0 1.00 0.02 0.02) = 0.028% HA GLU- 29 - HG2 PRO 52 8.333% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.025% HA ALA 120 - HG2 PRO 52 8.333% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% HA LYS+ 33 - HG2 PRO 52 8.333% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 523 (4.51, 2.08, 28.73 ppm): 10 chemical-shift based assignments, quality = 0.989, support = 5.84, residual support = 203.9: * O T HA PRO 52 - HG3 PRO 52 10.000% * 98.8988% (1.00 10.0 10.00 5.90 206.19) = 98.899% kept T HA PRO 52 - HG2 PRO 58 10.000% * 0.8007% (0.81 1.0 10.00 0.02 0.02) = 0.801% HA LYS+ 111 - HG3 PRO 52 10.000% * 0.0640% (0.65 1.0 1.00 0.02 0.02) = 0.064% HA TRP 27 - HG3 PRO 52 10.000% * 0.0520% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA LYS+ 111 - HG2 PRO 58 10.000% * 0.0518% (0.52 1.0 1.00 0.02 0.02) = 0.052% HA TRP 27 - HG2 PRO 58 10.000% * 0.0421% (0.43 1.0 1.00 0.02 0.02) = 0.042% HA ALA 91 - HG3 PRO 52 10.000% * 0.0305% (0.31 1.0 1.00 0.02 0.02) = 0.031% HA ALA 91 - HG2 PRO 58 10.000% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.025% HA VAL 107 - HG3 PRO 52 10.000% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.020% HA VAL 107 - HG2 PRO 58 10.000% * 0.0158% (0.16 1.0 1.00 0.02 0.02) = 0.016% Peak 524 (2.63, 2.08, 28.73 ppm): 6 chemical-shift based assignments, quality = 0.986, support = 5.85, residual support = 197.3: * O T HB2 PRO 52 - HG3 PRO 52 16.667% * 95.6730% (1.00 10.0 10.00 6.11 206.19) = 95.673% kept T HB2 PRO 52 - HG2 PRO 58 16.667% * 3.5792% (0.81 1.0 10.00 0.09 0.02) = 3.579% kept T HG2 MET 96 - HG3 PRO 52 16.667% * 0.3591% (0.38 1.0 10.00 0.02 0.02) = 0.359% T HG2 MET 96 - HG2 PRO 58 16.667% * 0.2907% (0.30 1.0 10.00 0.02 0.02) = 0.291% HB2 ASP- 62 - HG3 PRO 52 16.667% * 0.0542% (0.57 1.0 1.00 0.02 1.77) = 0.054% HB2 ASP- 62 - HG2 PRO 58 16.667% * 0.0439% (0.46 1.0 1.00 0.02 0.02) = 0.044% Peak 525 (1.84, 2.08, 28.73 ppm): 28 chemical-shift based assignments, quality = 0.974, support = 6.0, residual support = 200.9: * O T HB3 PRO 52 - HG3 PRO 52 3.571% * 97.4419% (1.00 10.0 10.00 6.16 206.19) = 97.442% kept T HB3 PRO 52 - HG2 PRO 58 3.571% * 0.7889% (0.81 1.0 10.00 0.02 0.02) = 0.789% T HG2 PRO 93 - HG3 PRO 52 3.571% * 0.3008% (0.31 1.0 10.00 0.02 0.02) = 0.301% T HG2 PRO 93 - HG2 PRO 58 3.571% * 0.2435% (0.25 1.0 10.00 0.02 0.02) = 0.243% T QB LYS+ 81 - HG3 PRO 52 3.571% * 0.1503% (0.15 1.0 10.00 0.02 0.02) = 0.150% T QB LYS+ 81 - HG2 PRO 58 3.571% * 0.1217% (0.12 1.0 10.00 0.02 0.02) = 0.122% HG LEU 123 - HG3 PRO 52 3.571% * 0.0974% (1.00 1.0 1.00 0.02 0.02) = 0.097% HG12 ILE 103 - HG3 PRO 52 3.571% * 0.0874% (0.90 1.0 1.00 0.02 0.02) = 0.087% HG LEU 123 - HG2 PRO 58 3.571% * 0.0789% (0.81 1.0 1.00 0.02 0.02) = 0.079% HB VAL 41 - HG3 PRO 52 3.571% * 0.0745% (0.76 1.0 1.00 0.02 0.02) = 0.074% HG12 ILE 103 - HG2 PRO 58 3.571% * 0.0707% (0.73 1.0 1.00 0.02 0.02) = 0.071% HB VAL 41 - HG2 PRO 58 3.571% * 0.0603% (0.62 1.0 1.00 0.02 0.02) = 0.060% QB LYS+ 66 - HG3 PRO 52 3.571% * 0.0552% (0.57 1.0 1.00 0.02 0.02) = 0.055% QB LYS+ 66 - HG2 PRO 58 3.571% * 0.0447% (0.46 1.0 1.00 0.02 0.02) = 0.045% HG3 PRO 68 - HG3 PRO 52 3.571% * 0.0437% (0.45 1.0 1.00 0.02 0.02) = 0.044% HB ILE 103 - HG3 PRO 52 3.571% * 0.0401% (0.41 1.0 1.00 0.02 0.02) = 0.040% HG2 ARG+ 54 - HG3 PRO 52 3.571% * 0.0366% (0.38 1.0 1.00 0.02 1.04) = 0.037% HG3 PRO 68 - HG2 PRO 58 3.571% * 0.0354% (0.36 1.0 1.00 0.02 0.02) = 0.035% HB3 ASP- 105 - HG3 PRO 52 3.571% * 0.0332% (0.34 1.0 1.00 0.02 0.02) = 0.033% HB ILE 103 - HG2 PRO 58 3.571% * 0.0324% (0.33 1.0 1.00 0.02 0.02) = 0.032% HG2 ARG+ 54 - HG2 PRO 58 3.571% * 0.0296% (0.30 1.0 1.00 0.02 0.02) = 0.030% HB3 ASP- 105 - HG2 PRO 58 3.571% * 0.0269% (0.28 1.0 1.00 0.02 0.02) = 0.027% QB LYS+ 33 - HG3 PRO 52 3.571% * 0.0243% (0.25 1.0 1.00 0.02 0.02) = 0.024% QB LYS+ 33 - HG2 PRO 58 3.571% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% HB3 GLN 90 - HG3 PRO 52 3.571% * 0.0193% (0.20 1.0 1.00 0.02 0.02) = 0.019% HB3 GLN 90 - HG2 PRO 58 3.571% * 0.0156% (0.16 1.0 1.00 0.02 0.02) = 0.016% QB LYS+ 102 - HG3 PRO 52 3.571% * 0.0150% (0.15 1.0 1.00 0.02 0.02) = 0.015% QB LYS+ 102 - HG2 PRO 58 3.571% * 0.0122% (0.12 1.0 1.00 0.02 0.02) = 0.012% Peak 526 (2.32, 2.08, 28.73 ppm): 14 chemical-shift based assignments, quality = 0.87, support = 5.37, residual support = 190.7: * O T HG2 PRO 52 - HG3 PRO 52 7.143% * 85.4398% (1.00 10.0 10.00 5.75 206.19) = 85.440% kept O T HB2 PRO 58 - HG2 PRO 58 7.143% * 10.6725% (0.12 10.0 10.00 4.22 136.09) = 10.673% kept T HB2 PRO 58 - HG3 PRO 52 7.143% * 1.7135% (0.15 1.0 10.00 0.26 0.02) = 1.713% kept T HG2 PRO 52 - HG2 PRO 58 7.143% * 0.6917% (0.81 1.0 10.00 0.02 0.02) = 0.692% T HG3 GLU- 36 - HG3 PRO 52 7.143% * 0.5527% (0.65 1.0 10.00 0.02 0.02) = 0.553% T HG3 GLU- 36 - HG2 PRO 58 7.143% * 0.4475% (0.52 1.0 10.00 0.02 0.02) = 0.447% HG3 GLU- 25 - HG3 PRO 52 7.143% * 0.0808% (0.95 1.0 1.00 0.02 0.02) = 0.081% HB2 GLU- 79 - HG3 PRO 52 7.143% * 0.0684% (0.80 1.0 1.00 0.02 0.02) = 0.068% HG3 GLU- 25 - HG2 PRO 58 7.143% * 0.0654% (0.77 1.0 1.00 0.02 0.02) = 0.065% QG GLU- 114 - HG3 PRO 52 7.143% * 0.0620% (0.73 1.0 1.00 0.02 0.02) = 0.062% HB2 GLU- 79 - HG2 PRO 58 7.143% * 0.0554% (0.65 1.0 1.00 0.02 0.02) = 0.055% HG2 MET 92 - HG3 PRO 52 7.143% * 0.0553% (0.65 1.0 1.00 0.02 0.02) = 0.055% QG GLU- 114 - HG2 PRO 58 7.143% * 0.0502% (0.59 1.0 1.00 0.02 0.02) = 0.050% HG2 MET 92 - HG2 PRO 58 7.143% * 0.0447% (0.52 1.0 1.00 0.02 0.02) = 0.045% Peak 527 (2.08, 2.08, 28.73 ppm): 2 diagonal assignments: * HG3 PRO 52 - HG3 PRO 52 (1.00) kept HG2 PRO 58 - HG2 PRO 58 (0.81) kept Peak 528 (3.98, 2.08, 28.73 ppm): 24 chemical-shift based assignments, quality = 0.962, support = 6.07, residual support = 198.3: * O T HD2 PRO 52 - HG3 PRO 52 4.167% * 96.1754% (1.00 10.0 10.00 6.31 206.19) = 96.175% kept T HA GLN 32 - HG3 PRO 52 4.167% * 0.9098% (0.95 1.0 10.00 0.02 0.02) = 0.910% T HD2 PRO 52 - HG2 PRO 58 4.167% * 0.7786% (0.81 1.0 10.00 0.02 0.02) = 0.779% T HA GLN 32 - HG2 PRO 58 4.167% * 0.7365% (0.77 1.0 10.00 0.02 0.67) = 0.737% T HA GLU- 29 - HG3 PRO 52 4.167% * 0.2398% (0.25 1.0 10.00 0.02 0.02) = 0.240% T HA GLU- 29 - HG2 PRO 58 4.167% * 0.1941% (0.20 1.0 10.00 0.02 0.02) = 0.194% T HA LYS+ 33 - HG3 PRO 52 4.167% * 0.1484% (0.15 1.0 10.00 0.02 0.02) = 0.148% T HA LYS+ 33 - HG2 PRO 58 4.167% * 0.1201% (0.12 1.0 10.00 0.02 0.02) = 0.120% HA ALA 88 - HG3 PRO 52 4.167% * 0.0888% (0.92 1.0 1.00 0.02 0.02) = 0.089% HA ALA 88 - HG2 PRO 58 4.167% * 0.0719% (0.75 1.0 1.00 0.02 0.02) = 0.072% HA SER 48 - HG3 PRO 52 4.167% * 0.0698% (0.73 1.0 1.00 0.02 0.02) = 0.070% HA SER 48 - HG2 PRO 58 4.167% * 0.0565% (0.59 1.0 1.00 0.02 0.02) = 0.057% HA LYS+ 65 - HG3 PRO 52 4.167% * 0.0545% (0.57 1.0 1.00 0.02 0.02) = 0.054% QB SER 85 - HG3 PRO 52 4.167% * 0.0468% (0.49 1.0 1.00 0.02 0.02) = 0.047% HA2 GLY 16 - HG3 PRO 52 4.167% * 0.0468% (0.49 1.0 1.00 0.02 0.02) = 0.047% HA LYS+ 65 - HG2 PRO 58 4.167% * 0.0441% (0.46 1.0 1.00 0.02 0.02) = 0.044% QB SER 85 - HG2 PRO 58 4.167% * 0.0379% (0.39 1.0 1.00 0.02 0.02) = 0.038% HA2 GLY 16 - HG2 PRO 58 4.167% * 0.0379% (0.39 1.0 1.00 0.02 0.02) = 0.038% HB2 SER 82 - HG3 PRO 52 4.167% * 0.0328% (0.34 1.0 1.00 0.02 0.02) = 0.033% HA VAL 18 - HG3 PRO 52 4.167% * 0.0267% (0.28 1.0 1.00 0.02 0.02) = 0.027% HB2 SER 82 - HG2 PRO 58 4.167% * 0.0266% (0.28 1.0 1.00 0.02 0.02) = 0.027% HA VAL 18 - HG2 PRO 58 4.167% * 0.0216% (0.23 1.0 1.00 0.02 0.02) = 0.022% HA ALA 120 - HG3 PRO 52 4.167% * 0.0190% (0.20 1.0 1.00 0.02 0.02) = 0.019% HA ALA 120 - HG2 PRO 58 4.167% * 0.0154% (0.16 1.0 1.00 0.02 0.52) = 0.015% Peak 529 (4.17, 4.17, 63.73 ppm): 1 diagonal assignment: * HA CYS 53 - HA CYS 53 (1.00) kept Peak 530 (3.83, 4.17, 63.73 ppm): 7 chemical-shift based assignments, quality = 0.948, support = 2.91, residual support = 39.2: * O T HB2 CYS 53 - HA CYS 53 14.286% * 87.2607% (1.00 10.0 10.00 2.96 39.55) = 87.261% kept HD3 PRO 52 - HA CYS 53 14.286% * 9.6681% (0.69 1.0 1.00 3.23 47.81) = 9.668% kept T HB3 SER 82 - HA CYS 53 14.286% * 1.4940% (0.20 1.0 10.00 0.17 0.02) = 1.494% kept HA VAL 83 - HA CYS 53 14.286% * 1.4287% (0.45 1.0 1.00 0.73 0.92) = 1.429% kept HA GLN 30 - HA CYS 53 14.286% * 0.0667% (0.76 1.0 1.00 0.02 0.02) = 0.067% HD2 PRO 58 - HA CYS 53 14.286% * 0.0459% (0.53 1.0 1.00 0.02 0.02) = 0.046% HA GLU- 100 - HA CYS 53 14.286% * 0.0359% (0.41 1.0 1.00 0.02 0.02) = 0.036% Peak 531 (3.34, 4.17, 63.73 ppm): 6 chemical-shift based assignments, quality = 0.993, support = 3.51, residual support = 36.2: * O T HB3 CYS 53 - HA CYS 53 16.667% * 81.0737% (1.00 10.0 10.00 3.50 39.55) = 81.074% kept HD2 ARG+ 54 - HA CYS 53 16.667% * 16.1665% (0.99 1.0 1.00 4.02 25.26) = 16.166% kept QB PHE 55 - HA CYS 53 16.667% * 2.5592% (0.87 1.0 1.00 0.73 0.02) = 2.559% kept HD3 PRO 93 - HA CYS 53 16.667% * 0.0767% (0.95 1.0 1.00 0.02 0.02) = 0.077% HD3 PRO 68 - HA CYS 53 16.667% * 0.0748% (0.92 1.0 1.00 0.02 0.02) = 0.075% HB2 PHE 59 - HA CYS 53 16.667% * 0.0492% (0.61 1.0 1.00 0.02 0.02) = 0.049% Peak 532 (4.17, 3.83, 34.62 ppm): 6 chemical-shift based assignments, quality = 0.99, support = 2.93, residual support = 39.2: * O T HA CYS 53 - HB2 CYS 53 16.667% * 98.9901% (1.00 10.0 10.00 2.96 39.55) = 98.990% kept T HA GLU- 25 - HB2 CYS 53 16.667% * 0.6800% (0.69 1.0 10.00 0.02 0.02) = 0.680% T HA SER 82 - HB2 CYS 53 16.667% * 0.1734% (0.18 1.0 10.00 0.02 0.02) = 0.173% HA ILE 19 - HB2 CYS 53 16.667% * 0.0888% (0.90 1.0 1.00 0.02 0.02) = 0.089% HA THR 26 - HB2 CYS 53 16.667% * 0.0482% (0.49 1.0 1.00 0.02 0.02) = 0.048% HA GLU- 114 - HB2 CYS 53 16.667% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 533 (3.83, 3.83, 34.62 ppm): 1 diagonal assignment: * HB2 CYS 53 - HB2 CYS 53 (1.00) kept Peak 534 (3.34, 3.83, 34.62 ppm): 6 chemical-shift based assignments, quality = 0.99, support = 3.59, residual support = 36.2: * O T HB3 CYS 53 - HB2 CYS 53 16.667% * 80.8564% (1.00 10.0 10.00 3.58 39.55) = 80.856% kept HD2 ARG+ 54 - HB2 CYS 53 16.667% * 16.6142% (0.99 1.0 1.00 4.15 25.26) = 16.614% kept QB PHE 55 - HB2 CYS 53 16.667% * 1.9536% (0.87 1.0 1.00 0.56 0.02) = 1.954% kept HD3 PRO 68 - HB2 CYS 53 16.667% * 0.4503% (0.92 1.0 1.00 0.12 0.02) = 0.450% HD3 PRO 93 - HB2 CYS 53 16.667% * 0.0765% (0.95 1.0 1.00 0.02 0.02) = 0.076% HB2 PHE 59 - HB2 CYS 53 16.667% * 0.0490% (0.61 1.0 1.00 0.02 0.02) = 0.049% Peak 535 (4.17, 3.34, 34.62 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.49, residual support = 39.5: * O T HA CYS 53 - HB3 CYS 53 16.667% * 99.7562% (1.00 10.0 10.00 3.50 39.55) = 99.756% kept HA ILE 19 - HB3 CYS 53 16.667% * 0.0895% (0.90 1.0 1.00 0.02 0.02) = 0.089% HA GLU- 25 - HB3 CYS 53 16.667% * 0.0685% (0.69 1.0 1.00 0.02 0.02) = 0.069% HA THR 26 - HB3 CYS 53 16.667% * 0.0486% (0.49 1.0 1.00 0.02 0.02) = 0.049% HA GLU- 114 - HB3 CYS 53 16.667% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% HA SER 82 - HB3 CYS 53 16.667% * 0.0175% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 536 (3.83, 3.34, 34.62 ppm): 7 chemical-shift based assignments, quality = 0.948, support = 3.63, residual support = 40.1: * O T HB2 CYS 53 - HB3 CYS 53 14.286% * 86.0935% (1.00 10.0 10.00 3.58 39.55) = 86.093% kept HD3 PRO 52 - HB3 CYS 53 14.286% * 12.7312% (0.69 1.0 1.00 4.31 47.81) = 12.731% kept HD2 PRO 58 - HB3 CYS 53 14.286% * 0.8262% (0.53 1.0 1.00 0.36 0.02) = 0.826% HA GLN 30 - HB3 CYS 53 14.286% * 0.2581% (0.76 1.0 1.00 0.08 0.02) = 0.258% HA VAL 83 - HB3 CYS 53 14.286% * 0.0386% (0.45 1.0 1.00 0.02 0.92) = 0.039% HA GLU- 100 - HB3 CYS 53 14.286% * 0.0354% (0.41 1.0 1.00 0.02 0.02) = 0.035% HB3 SER 82 - HB3 CYS 53 14.286% * 0.0170% (0.20 1.0 1.00 0.02 0.02) = 0.017% Peak 537 (3.34, 3.34, 34.62 ppm): 1 diagonal assignment: * HB3 CYS 53 - HB3 CYS 53 (1.00) kept Peak 538 (4.11, 4.11, 59.18 ppm): 2 diagonal assignments: * HA ARG+ 54 - HA ARG+ 54 (1.00) kept HA LEU 115 - HA LEU 115 (0.19) kept Peak 539 (2.05, 4.11, 59.18 ppm): 20 chemical-shift based assignments, quality = 0.986, support = 4.73, residual support = 131.8: * O T HB2 ARG+ 54 - HA ARG+ 54 5.000% * 98.6035% (1.00 10.0 10.00 4.80 133.64) = 98.604% kept T HB2 ARG+ 54 - HA LEU 115 5.000% * 0.3034% (0.31 1.0 10.00 0.02 0.64) = 0.303% T HG2 MET 11 - HA ARG+ 54 5.000% * 0.1727% (0.18 1.0 10.00 0.02 0.02) = 0.173% T HB2 GLU- 14 - HA ARG+ 54 5.000% * 0.1521% (0.15 1.0 10.00 0.02 0.02) = 0.152% HB VAL 108 - HA ARG+ 54 5.000% * 0.0977% (0.99 1.0 1.00 0.02 0.02) = 0.098% HB ILE 119 - HA ARG+ 54 5.000% * 0.0855% (0.87 1.0 1.00 0.02 0.02) = 0.086% HB2 PRO 93 - HA ARG+ 54 5.000% * 0.0855% (0.87 1.0 1.00 0.02 0.02) = 0.086% HB2 GLN 30 - HA ARG+ 54 5.000% * 0.0855% (0.87 1.0 1.00 0.02 0.02) = 0.086% HB3 GLU- 100 - HA ARG+ 54 5.000% * 0.0790% (0.80 1.0 1.00 0.02 0.02) = 0.079% HG3 GLN 30 - HA ARG+ 54 5.000% * 0.0558% (0.57 1.0 1.00 0.02 0.02) = 0.056% T HG2 MET 11 - HA LEU 115 5.000% * 0.0531% (0.05 1.0 10.00 0.02 0.02) = 0.053% T HB2 GLU- 14 - HA LEU 115 5.000% * 0.0468% (0.05 1.0 10.00 0.02 0.02) = 0.047% HB VAL 108 - HA LEU 115 5.000% * 0.0301% (0.30 1.0 1.00 0.02 0.02) = 0.030% HB ILE 119 - HA LEU 115 5.000% * 0.0263% (0.27 1.0 1.00 0.02 1.60) = 0.026% HB2 GLN 30 - HA LEU 115 5.000% * 0.0263% (0.27 1.0 1.00 0.02 0.30) = 0.026% HB2 PRO 93 - HA LEU 115 5.000% * 0.0263% (0.27 1.0 1.00 0.02 0.02) = 0.026% HB3 GLU- 100 - HA LEU 115 5.000% * 0.0243% (0.25 1.0 1.00 0.02 0.02) = 0.024% HB3 PRO 68 - HA ARG+ 54 5.000% * 0.0220% (0.22 1.0 1.00 0.02 0.02) = 0.022% HG3 GLN 30 - HA LEU 115 5.000% * 0.0172% (0.17 1.0 1.00 0.02 0.30) = 0.017% HB3 PRO 68 - HA LEU 115 5.000% * 0.0068% (0.07 1.0 1.00 0.02 0.02) = 0.007% Peak 540 (1.86, 4.11, 59.18 ppm): 28 chemical-shift based assignments, quality = 0.887, support = 3.96, residual support = 105.3: * O T HG2 ARG+ 54 - HA ARG+ 54 3.571% * 78.6496% (1.00 10.0 10.00 4.84 133.64) = 78.650% kept T HB3 PRO 52 - HA ARG+ 54 3.571% * 14.6810% (0.38 1.0 10.00 0.99 1.04) = 14.681% kept T HG3 PRO 68 - HA ARG+ 54 3.571% * 4.5759% (0.99 1.0 10.00 0.12 0.02) = 4.576% kept T QB LYS+ 81 - HA ARG+ 54 3.571% * 0.6822% (0.87 1.0 10.00 0.02 0.02) = 0.682% T HG2 ARG+ 54 - HA LEU 115 3.571% * 0.2420% (0.31 1.0 10.00 0.02 0.64) = 0.242% T HG3 PRO 68 - HA LEU 115 3.571% * 0.2399% (0.30 1.0 10.00 0.02 0.02) = 0.240% T QB LYS+ 81 - HA LEU 115 3.571% * 0.2099% (0.27 1.0 10.00 0.02 0.15) = 0.210% T HB3 PRO 52 - HA LEU 115 3.571% * 0.0908% (0.12 1.0 10.00 0.02 0.02) = 0.091% HB3 ASP- 105 - HA ARG+ 54 3.571% * 0.0785% (1.00 1.0 1.00 0.02 0.02) = 0.078% HB ILE 103 - HA ARG+ 54 3.571% * 0.0785% (1.00 1.0 1.00 0.02 0.02) = 0.078% QB LYS+ 33 - HA ARG+ 54 3.571% * 0.0759% (0.97 1.0 1.00 0.02 0.25) = 0.076% HB3 GLN 90 - HA ARG+ 54 3.571% * 0.0726% (0.92 1.0 1.00 0.02 0.02) = 0.073% QB LYS+ 106 - HA ARG+ 54 3.571% * 0.0657% (0.84 1.0 1.00 0.02 0.02) = 0.066% HB ILE 56 - HA ARG+ 54 3.571% * 0.0323% (0.41 1.0 1.00 0.02 0.24) = 0.032% HG LEU 123 - HA ARG+ 54 3.571% * 0.0295% (0.38 1.0 1.00 0.02 0.02) = 0.030% HB3 ASP- 105 - HA LEU 115 3.571% * 0.0241% (0.31 1.0 1.00 0.02 0.02) = 0.024% HB ILE 103 - HA LEU 115 3.571% * 0.0241% (0.31 1.0 1.00 0.02 0.02) = 0.024% QB LYS+ 33 - HA LEU 115 3.571% * 0.0234% (0.30 1.0 1.00 0.02 0.02) = 0.023% HB3 GLN 90 - HA LEU 115 3.571% * 0.0223% (0.28 1.0 1.00 0.02 0.02) = 0.022% HB3 LYS+ 38 - HA ARG+ 54 3.571% * 0.0219% (0.28 1.0 1.00 0.02 0.67) = 0.022% QB LYS+ 106 - HA LEU 115 3.571% * 0.0202% (0.26 1.0 1.00 0.02 0.02) = 0.020% HG12 ILE 103 - HA ARG+ 54 3.571% * 0.0138% (0.18 1.0 1.00 0.02 0.02) = 0.014% HB3 GLN 30 - HA ARG+ 54 3.571% * 0.0121% (0.15 1.0 1.00 0.02 0.02) = 0.012% HB ILE 56 - HA LEU 115 3.571% * 0.0099% (0.13 1.0 1.00 0.02 0.02) = 0.010% HG LEU 123 - HA LEU 115 3.571% * 0.0091% (0.12 1.0 1.00 0.02 0.02) = 0.009% HB3 LYS+ 38 - HA LEU 115 3.571% * 0.0067% (0.09 1.0 1.00 0.02 0.02) = 0.007% HG12 ILE 103 - HA LEU 115 3.571% * 0.0042% (0.05 1.0 1.00 0.02 0.02) = 0.004% HB3 GLN 30 - HA LEU 115 3.571% * 0.0037% (0.05 1.0 1.00 0.02 0.30) = 0.004% Peak 541 (3.34, 4.11, 59.18 ppm): 12 chemical-shift based assignments, quality = 0.968, support = 4.31, residual support = 103.5: * T HD2 ARG+ 54 - HA ARG+ 54 8.333% * 74.3773% (1.00 10.00 4.56 133.64) = 74.377% kept HB3 CYS 53 - HA ARG+ 54 8.333% * 13.6174% (0.99 1.00 3.69 25.26) = 13.617% kept QB PHE 55 - HA ARG+ 54 8.333% * 11.1985% (0.80 1.00 3.76 6.19) = 11.199% kept HD3 PRO 68 - HA ARG+ 54 8.333% * 0.3787% (0.87 1.00 0.12 0.02) = 0.379% T HD2 ARG+ 54 - HA LEU 115 8.333% * 0.2289% (0.31 10.00 0.02 0.64) = 0.229% HD3 PRO 93 - HA ARG+ 54 8.333% * 0.0667% (0.90 1.00 0.02 0.02) = 0.067% HB2 PHE 59 - HA ARG+ 54 8.333% * 0.0391% (0.53 1.00 0.02 0.02) = 0.039% HB3 CYS 53 - HA LEU 115 8.333% * 0.0227% (0.30 1.00 0.02 0.02) = 0.023% HD3 PRO 93 - HA LEU 115 8.333% * 0.0205% (0.28 1.00 0.02 0.02) = 0.021% HD3 PRO 68 - HA LEU 115 8.333% * 0.0199% (0.27 1.00 0.02 0.02) = 0.020% QB PHE 55 - HA LEU 115 8.333% * 0.0183% (0.25 1.00 0.02 2.43) = 0.018% HB2 PHE 59 - HA LEU 115 8.333% * 0.0120% (0.16 1.00 0.02 13.41) = 0.012% Peak 542 (4.11, 2.05, 30.44 ppm): 27 chemical-shift based assignments, quality = 0.986, support = 4.73, residual support = 131.7: * O T HA ARG+ 54 - HB2 ARG+ 54 3.704% * 98.5625% (1.00 10.0 10.00 4.80 133.64) = 98.562% kept T HA LEU 115 - HB2 ARG+ 54 3.704% * 0.5978% (0.61 1.0 10.00 0.02 0.64) = 0.598% T HA ARG+ 54 - HB2 GLU- 14 3.704% * 0.1449% (0.15 1.0 10.00 0.02 0.02) = 0.145% HA ALA 124 - HB2 ARG+ 54 3.704% * 0.0966% (0.98 1.0 1.00 0.02 0.02) = 0.097% T HA ARG+ 54 - HG2 MET 11 3.704% * 0.0953% (0.10 1.0 10.00 0.02 0.02) = 0.095% T HA LEU 115 - HB2 GLU- 14 3.704% * 0.0879% (0.09 1.0 10.00 0.02 0.02) = 0.088% HA ASN 28 - HB2 ARG+ 54 3.704% * 0.0638% (0.65 1.0 1.00 0.02 0.02) = 0.064% HA LYS+ 81 - HB2 ARG+ 54 3.704% * 0.0638% (0.65 1.0 1.00 0.02 0.02) = 0.064% T HA LEU 115 - HG2 MET 11 3.704% * 0.0578% (0.06 1.0 10.00 0.02 0.02) = 0.058% HA GLU- 36 - HB2 ARG+ 54 3.704% * 0.0519% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA ALA 34 - HB2 ARG+ 54 3.704% * 0.0442% (0.45 1.0 1.00 0.02 0.02) = 0.044% HA1 GLY 101 - HB2 ARG+ 54 3.704% * 0.0274% (0.28 1.0 1.00 0.02 0.02) = 0.027% HA GLU- 114 - HB2 ARG+ 54 3.704% * 0.0173% (0.18 1.0 1.00 0.02 0.02) = 0.017% HA ALA 124 - HB2 GLU- 14 3.704% * 0.0142% (0.14 1.0 1.00 0.02 0.02) = 0.014% HA ASN 28 - HB2 GLU- 14 3.704% * 0.0094% (0.10 1.0 1.00 0.02 0.45) = 0.009% HA LYS+ 81 - HB2 GLU- 14 3.704% * 0.0094% (0.10 1.0 1.00 0.02 0.02) = 0.009% HA ALA 124 - HG2 MET 11 3.704% * 0.0093% (0.09 1.0 1.00 0.02 0.02) = 0.009% HA GLU- 36 - HB2 GLU- 14 3.704% * 0.0076% (0.08 1.0 1.00 0.02 0.02) = 0.008% HA ALA 34 - HB2 GLU- 14 3.704% * 0.0065% (0.07 1.0 1.00 0.02 0.02) = 0.006% HA ASN 28 - HG2 MET 11 3.704% * 0.0062% (0.06 1.0 1.00 0.02 0.02) = 0.006% HA LYS+ 81 - HG2 MET 11 3.704% * 0.0062% (0.06 1.0 1.00 0.02 0.02) = 0.006% HA GLU- 36 - HG2 MET 11 3.704% * 0.0050% (0.05 1.0 1.00 0.02 0.02) = 0.005% HA ALA 34 - HG2 MET 11 3.704% * 0.0043% (0.04 1.0 1.00 0.02 0.02) = 0.004% HA1 GLY 101 - HB2 GLU- 14 3.704% * 0.0040% (0.04 1.0 1.00 0.02 0.02) = 0.004% HA1 GLY 101 - HG2 MET 11 3.704% * 0.0026% (0.03 1.0 1.00 0.02 0.02) = 0.003% HA GLU- 114 - HB2 GLU- 14 3.704% * 0.0025% (0.03 1.0 1.00 0.02 0.02) = 0.003% HA GLU- 114 - HG2 MET 11 3.704% * 0.0017% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 543 (2.05, 2.05, 30.44 ppm): 3 diagonal assignments: * HB2 ARG+ 54 - HB2 ARG+ 54 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.02) kept HG2 MET 11 - HG2 MET 11 (0.02) kept Peak 545 (3.34, 2.05, 30.44 ppm): 18 chemical-shift based assignments, quality = 0.961, support = 4.48, residual support = 104.3: * O T HD2 ARG+ 54 - HB2 ARG+ 54 5.556% * 75.0095% (1.00 10.0 10.00 4.92 133.64) = 75.010% kept HB3 CYS 53 - HB2 ARG+ 54 5.556% * 13.5506% (0.99 1.0 1.00 3.65 25.26) = 13.551% kept QB PHE 55 - HB2 ARG+ 54 5.556% * 9.5293% (0.80 1.0 1.00 3.17 6.19) = 9.529% kept T HD3 PRO 93 - HB2 ARG+ 54 5.556% * 0.6727% (0.90 1.0 10.00 0.02 0.02) = 0.673% T HD3 PRO 68 - HB2 ARG+ 54 5.556% * 0.6507% (0.87 1.0 10.00 0.02 0.02) = 0.651% T HD2 ARG+ 54 - HB2 GLU- 14 5.556% * 0.1103% (0.15 1.0 10.00 0.02 0.02) = 0.110% T HD3 PRO 93 - HB2 GLU- 14 5.556% * 0.0989% (0.13 1.0 10.00 0.02 0.02) = 0.099% T HD3 PRO 68 - HB2 GLU- 14 5.556% * 0.0957% (0.13 1.0 10.00 0.02 0.02) = 0.096% T HD2 ARG+ 54 - HG2 MET 11 5.556% * 0.0725% (0.10 1.0 10.00 0.02 0.02) = 0.073% T HD3 PRO 93 - HG2 MET 11 5.556% * 0.0650% (0.09 1.0 10.00 0.02 0.02) = 0.065% T HD3 PRO 68 - HG2 MET 11 5.556% * 0.0629% (0.08 1.0 10.00 0.02 0.02) = 0.063% HB2 PHE 59 - HB2 ARG+ 54 5.556% * 0.0395% (0.53 1.0 1.00 0.02 0.02) = 0.039% HB3 CYS 53 - HB2 GLU- 14 5.556% * 0.0109% (0.15 1.0 1.00 0.02 0.02) = 0.011% QB PHE 55 - HB2 GLU- 14 5.556% * 0.0088% (0.12 1.0 1.00 0.02 0.02) = 0.009% HB3 CYS 53 - HG2 MET 11 5.556% * 0.0072% (0.10 1.0 1.00 0.02 0.02) = 0.007% QB PHE 55 - HG2 MET 11 5.556% * 0.0058% (0.08 1.0 1.00 0.02 0.02) = 0.006% HB2 PHE 59 - HB2 GLU- 14 5.556% * 0.0058% (0.08 1.0 1.00 0.02 0.02) = 0.006% HB2 PHE 59 - HG2 MET 11 5.556% * 0.0038% (0.05 1.0 1.00 0.02 0.02) = 0.004% Peak 550 (4.11, 3.34, 43.59 ppm): 9 chemical-shift based assignments, quality = 0.99, support = 4.51, residual support = 132.3: * T HA ARG+ 54 - HD2 ARG+ 54 11.111% * 99.0328% (1.00 10.00 4.56 133.64) = 99.033% kept T HA LEU 115 - HD2 ARG+ 54 11.111% * 0.6007% (0.61 10.00 0.02 0.64) = 0.601% HA ALA 124 - HD2 ARG+ 54 11.111% * 0.0971% (0.98 1.00 0.02 0.02) = 0.097% HA LYS+ 81 - HD2 ARG+ 54 11.111% * 0.0641% (0.65 1.00 0.02 0.02) = 0.064% HA ASN 28 - HD2 ARG+ 54 11.111% * 0.0641% (0.65 1.00 0.02 0.02) = 0.064% HA GLU- 36 - HD2 ARG+ 54 11.111% * 0.0521% (0.53 1.00 0.02 0.02) = 0.052% HA ALA 34 - HD2 ARG+ 54 11.111% * 0.0444% (0.45 1.00 0.02 0.02) = 0.044% HA1 GLY 101 - HD2 ARG+ 54 11.111% * 0.0275% (0.28 1.00 0.02 0.02) = 0.028% HA GLU- 114 - HD2 ARG+ 54 11.111% * 0.0173% (0.18 1.00 0.02 0.02) = 0.017% Peak 551 (2.05, 3.34, 43.59 ppm): 10 chemical-shift based assignments, quality = 0.979, support = 4.81, residual support = 130.8: * O T HB2 ARG+ 54 - HD2 ARG+ 54 10.000% * 97.9068% (1.00 10.0 10.00 4.92 133.64) = 97.907% kept T HB2 PRO 93 - HD2 ARG+ 54 10.000% * 0.8493% (0.87 1.0 10.00 0.02 0.02) = 0.849% T HG3 GLN 30 - HD2 ARG+ 54 10.000% * 0.5543% (0.57 1.0 10.00 0.02 0.02) = 0.554% T HG2 MET 11 - HD2 ARG+ 54 10.000% * 0.1715% (0.18 1.0 10.00 0.02 0.02) = 0.171% T HB2 GLU- 14 - HD2 ARG+ 54 10.000% * 0.1511% (0.15 1.0 10.00 0.02 0.02) = 0.151% HB VAL 108 - HD2 ARG+ 54 10.000% * 0.0970% (0.99 1.0 1.00 0.02 0.02) = 0.097% HB2 GLN 30 - HD2 ARG+ 54 10.000% * 0.0849% (0.87 1.0 1.00 0.02 0.02) = 0.085% HB ILE 119 - HD2 ARG+ 54 10.000% * 0.0849% (0.87 1.0 1.00 0.02 0.02) = 0.085% HB3 GLU- 100 - HD2 ARG+ 54 10.000% * 0.0784% (0.80 1.0 1.00 0.02 0.02) = 0.078% HB3 PRO 68 - HD2 ARG+ 54 10.000% * 0.0218% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 552 (1.86, 3.34, 43.59 ppm): 14 chemical-shift based assignments, quality = 0.926, support = 4.26, residual support = 119.7: * O T HG2 ARG+ 54 - HD2 ARG+ 54 7.143% * 89.5175% (1.00 10.0 10.00 4.71 133.64) = 89.518% kept T HB3 PRO 52 - HD2 ARG+ 54 7.143% * 8.2715% (0.38 1.0 10.00 0.49 1.04) = 8.272% kept T HG3 PRO 68 - HD2 ARG+ 54 7.143% * 0.8873% (0.99 1.0 10.00 0.02 0.02) = 0.887% T QB LYS+ 81 - HD2 ARG+ 54 7.143% * 0.7765% (0.87 1.0 10.00 0.02 0.02) = 0.777% HB3 ASP- 105 - HD2 ARG+ 54 7.143% * 0.0893% (1.00 1.0 1.00 0.02 0.02) = 0.089% HB ILE 103 - HD2 ARG+ 54 7.143% * 0.0893% (1.00 1.0 1.00 0.02 0.02) = 0.089% QB LYS+ 33 - HD2 ARG+ 54 7.143% * 0.0864% (0.97 1.0 1.00 0.02 0.25) = 0.086% HB3 GLN 90 - HD2 ARG+ 54 7.143% * 0.0826% (0.92 1.0 1.00 0.02 0.02) = 0.083% QB LYS+ 106 - HD2 ARG+ 54 7.143% * 0.0748% (0.84 1.0 1.00 0.02 0.02) = 0.075% HB ILE 56 - HD2 ARG+ 54 7.143% * 0.0368% (0.41 1.0 1.00 0.02 0.24) = 0.037% HG LEU 123 - HD2 ARG+ 54 7.143% * 0.0336% (0.38 1.0 1.00 0.02 0.02) = 0.034% HB3 LYS+ 38 - HD2 ARG+ 54 7.143% * 0.0249% (0.28 1.0 1.00 0.02 0.67) = 0.025% HG12 ILE 103 - HD2 ARG+ 54 7.143% * 0.0157% (0.18 1.0 1.00 0.02 0.02) = 0.016% HB3 GLN 30 - HD2 ARG+ 54 7.143% * 0.0138% (0.15 1.0 1.00 0.02 0.02) = 0.014% Peak 553 (3.34, 3.34, 43.59 ppm): 1 diagonal assignment: * HD2 ARG+ 54 - HD2 ARG+ 54 (1.00) kept Peak 554 (4.45, 4.45, 60.13 ppm): 2 diagonal assignments: * HA PHE 55 - HA PHE 55 (1.00) kept HA VAL 42 - HA VAL 42 (0.13) kept Peak 555 (3.33, 4.45, 60.13 ppm): 12 chemical-shift based assignments, quality = 0.96, support = 3.45, residual support = 14.8: * O T QB PHE 55 - HA PHE 55 8.333% * 84.4533% (1.00 10.0 10.00 3.55 16.66) = 84.453% kept HD2 ARG+ 54 - HA PHE 55 8.333% * 12.1477% (0.80 1.0 1.00 3.59 6.19) = 12.148% kept HB3 CYS 53 - HA PHE 55 8.333% * 2.0864% (0.87 1.0 1.00 0.57 0.02) = 2.086% kept HB2 PHE 59 - HA PHE 55 8.333% * 0.8572% (0.90 1.0 1.00 0.23 0.02) = 0.857% T QB PHE 55 - HA VAL 42 8.333% * 0.1988% (0.24 1.0 10.00 0.02 0.02) = 0.199% HD3 PRO 68 - HA PHE 55 8.333% * 0.0837% (0.99 1.0 1.00 0.02 0.02) = 0.084% HD3 PRO 93 - HA PHE 55 8.333% * 0.0828% (0.98 1.0 1.00 0.02 0.02) = 0.083% HD3 PRO 68 - HA VAL 42 8.333% * 0.0197% (0.23 1.0 1.00 0.02 0.02) = 0.020% HD3 PRO 93 - HA VAL 42 8.333% * 0.0195% (0.23 1.0 1.00 0.02 0.02) = 0.019% HB2 PHE 59 - HA VAL 42 8.333% * 0.0178% (0.21 1.0 1.00 0.02 0.02) = 0.018% HB3 CYS 53 - HA VAL 42 8.333% * 0.0172% (0.20 1.0 1.00 0.02 0.02) = 0.017% HD2 ARG+ 54 - HA VAL 42 8.333% * 0.0159% (0.19 1.0 1.00 0.02 0.02) = 0.016% Peak 556 (4.45, 3.33, 38.95 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.41, residual support = 15.9: * O T HA PHE 55 - QB PHE 55 25.000% * 95.7316% (1.00 10.0 10.00 3.55 16.66) = 95.732% kept HA GLN 90 - QB PHE 55 25.000% * 2.0625% (0.95 1.0 1.00 0.46 0.02) = 2.062% kept HA ALA 110 - QB PHE 55 25.000% * 1.6640% (0.87 1.0 1.00 0.40 0.02) = 1.664% kept T HA VAL 42 - QB PHE 55 25.000% * 0.5420% (0.57 1.0 10.00 0.02 0.02) = 0.542% Peak 557 (3.33, 3.33, 38.95 ppm): 1 diagonal assignment: * QB PHE 55 - QB PHE 55 (1.00) kept Peak 558 (4.38, 4.38, 60.23 ppm): 1 diagonal assignment: * HA ILE 56 - HA ILE 56 (1.00) kept Peak 559 (1.88, 4.38, 60.23 ppm): 13 chemical-shift based assignments, quality = 0.898, support = 3.55, residual support = 74.4: * O T HB ILE 56 - HA ILE 56 7.692% * 81.3310% (1.00 10.0 10.00 4.18 91.46) = 81.331% kept T HB3 PRO 58 - HA ILE 56 7.692% * 17.3323% (0.49 1.0 10.00 0.88 0.10) = 17.332% kept HB3 GLN 30 - HA ILE 56 7.692% * 0.8542% (0.84 1.0 1.00 0.25 1.46) = 0.854% HB3 LYS+ 38 - HA ILE 56 7.692% * 0.0785% (0.97 1.0 1.00 0.02 0.02) = 0.078% QB LYS+ 106 - HA ILE 56 7.692% * 0.0622% (0.76 1.0 1.00 0.02 0.02) = 0.062% QB LYS+ 81 - HA ILE 56 7.692% * 0.0591% (0.73 1.0 1.00 0.02 0.02) = 0.059% HB2 MET 92 - HA ILE 56 7.692% * 0.0559% (0.69 1.0 1.00 0.02 0.02) = 0.056% HB3 GLN 90 - HA ILE 56 7.692% * 0.0526% (0.65 1.0 1.00 0.02 0.79) = 0.053% QB LYS+ 33 - HA ILE 56 7.692% * 0.0460% (0.57 1.0 1.00 0.02 0.02) = 0.046% HB3 ASP- 105 - HA ILE 56 7.692% * 0.0365% (0.45 1.0 1.00 0.02 0.02) = 0.036% HG2 ARG+ 54 - HA ILE 56 7.692% * 0.0334% (0.41 1.0 1.00 0.02 0.24) = 0.033% HB ILE 103 - HA ILE 56 7.692% * 0.0305% (0.38 1.0 1.00 0.02 0.02) = 0.031% HG3 PRO 68 - HA ILE 56 7.692% * 0.0277% (0.34 1.0 1.00 0.02 0.02) = 0.028% Peak 560 (1.27, 4.38, 60.23 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 4.03, residual support = 78.2: * O QG2 ILE 56 - HA ILE 56 10.000% * 85.5246% (1.00 10.0 1.00 4.67 91.46) = 85.525% kept T HG3 LYS+ 38 - HA ILE 56 10.000% * 13.1893% (0.95 1.0 10.00 0.33 0.02) = 13.189% kept QB ALA 34 - HA ILE 56 10.000% * 0.8522% (0.95 1.0 1.00 0.21 0.02) = 0.852% T HG3 LYS+ 99 - HA ILE 56 10.000% * 0.1904% (0.22 1.0 10.00 0.02 0.02) = 0.190% QB ALA 91 - HA ILE 56 10.000% * 0.0621% (0.73 1.0 1.00 0.02 0.02) = 0.062% QG2 THR 39 - HA ILE 56 10.000% * 0.0621% (0.73 1.0 1.00 0.02 0.02) = 0.062% QG2 THR 23 - HA ILE 56 10.000% * 0.0553% (0.65 1.0 1.00 0.02 0.02) = 0.055% HG13 ILE 19 - HA ILE 56 10.000% * 0.0321% (0.38 1.0 1.00 0.02 0.02) = 0.032% HG2 LYS+ 74 - HA ILE 56 10.000% * 0.0169% (0.20 1.0 1.00 0.02 0.02) = 0.017% HG LEU 71 - HA ILE 56 10.000% * 0.0150% (0.18 1.0 1.00 0.02 0.02) = 0.015% Peak 561 (1.72, 4.38, 60.23 ppm): 7 chemical-shift based assignments, quality = 0.979, support = 3.8, residual support = 89.6: * O T QG1 ILE 56 - HA ILE 56 14.286% * 97.9351% (1.00 10.0 10.00 3.88 91.46) = 97.935% kept T HB3 LYS+ 99 - HA ILE 56 14.286% * 0.9600% (0.98 1.0 10.00 0.02 0.02) = 0.960% T QD LYS+ 99 - HA ILE 56 14.286% * 0.5153% (0.53 1.0 10.00 0.02 0.02) = 0.515% T QD LYS+ 106 - HA ILE 56 14.286% * 0.4767% (0.49 1.0 10.00 0.02 0.02) = 0.477% HB ILE 89 - HA ILE 56 14.286% * 0.0634% (0.65 1.0 1.00 0.02 0.02) = 0.063% HB2 LEU 73 - HA ILE 56 14.286% * 0.0302% (0.31 1.0 1.00 0.02 0.34) = 0.030% HB3 MET 92 - HA ILE 56 14.286% * 0.0194% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 563 (4.38, 1.88, 41.57 ppm): 9 chemical-shift based assignments, quality = 0.984, support = 4.12, residual support = 90.0: * O T HA ILE 56 - HB ILE 56 11.111% * 98.4172% (1.00 10.0 10.00 4.18 91.46) = 98.417% kept T HA LEU 123 - HB ILE 56 11.111% * 0.9647% (0.98 1.0 10.00 0.02 0.02) = 0.965% T HA PRO 58 - HB ILE 56 11.111% * 0.2736% (0.28 1.0 10.00 0.02 0.10) = 0.274% HA ASN 35 - HB ILE 56 11.111% * 0.0982% (1.00 1.0 1.00 0.02 0.02) = 0.098% HA LYS+ 99 - HB ILE 56 11.111% * 0.0931% (0.95 1.0 1.00 0.02 0.02) = 0.093% HA ASP- 113 - HB ILE 56 11.111% * 0.0637% (0.65 1.0 1.00 0.02 0.02) = 0.064% HA LEU 40 - HB ILE 56 11.111% * 0.0405% (0.41 1.0 1.00 0.02 0.02) = 0.040% HA GLU- 15 - HB ILE 56 11.111% * 0.0245% (0.25 1.0 1.00 0.02 0.02) = 0.025% HA SER 13 - HB ILE 56 11.111% * 0.0245% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 564 (1.88, 1.88, 41.57 ppm): 1 diagonal assignment: * HB ILE 56 - HB ILE 56 (1.00) kept Peak 565 (1.27, 1.88, 41.57 ppm): 10 chemical-shift based assignments, quality = 0.99, support = 4.58, residual support = 81.9: * O T QG2 ILE 56 - HB ILE 56 10.000% * 89.5072% (1.00 10.0 10.00 5.08 91.46) = 89.507% kept T HG3 LYS+ 38 - HB ILE 56 10.000% * 6.8635% (0.95 1.0 10.00 0.16 0.02) = 6.864% kept QB ALA 34 - HB ILE 56 10.000% * 3.1751% (0.95 1.0 1.00 0.75 0.02) = 3.175% kept T HG3 LYS+ 99 - HB ILE 56 10.000% * 0.1993% (0.22 1.0 10.00 0.02 0.02) = 0.199% QB ALA 91 - HB ILE 56 10.000% * 0.0650% (0.73 1.0 1.00 0.02 0.02) = 0.065% QG2 THR 39 - HB ILE 56 10.000% * 0.0650% (0.73 1.0 1.00 0.02 0.02) = 0.065% QG2 THR 23 - HB ILE 56 10.000% * 0.0579% (0.65 1.0 1.00 0.02 0.02) = 0.058% HG13 ILE 19 - HB ILE 56 10.000% * 0.0336% (0.38 1.0 1.00 0.02 0.02) = 0.034% HG2 LYS+ 74 - HB ILE 56 10.000% * 0.0177% (0.20 1.0 1.00 0.02 0.02) = 0.018% HG LEU 71 - HB ILE 56 10.000% * 0.0157% (0.18 1.0 1.00 0.02 0.02) = 0.016% Peak 566 (1.72, 1.88, 41.57 ppm): 7 chemical-shift based assignments, quality = 0.988, support = 4.5, residual support = 90.3: * O T QG1 ILE 56 - HB ILE 56 14.286% * 98.7886% (1.00 10.0 10.00 4.55 91.46) = 98.789% kept T QD LYS+ 99 - HB ILE 56 14.286% * 0.5197% (0.53 1.0 10.00 0.02 0.02) = 0.520% T QD LYS+ 106 - HB ILE 56 14.286% * 0.4809% (0.49 1.0 10.00 0.02 0.02) = 0.481% HB3 LYS+ 99 - HB ILE 56 14.286% * 0.0968% (0.98 1.0 1.00 0.02 0.02) = 0.097% HB ILE 89 - HB ILE 56 14.286% * 0.0639% (0.65 1.0 1.00 0.02 0.02) = 0.064% HB2 LEU 73 - HB ILE 56 14.286% * 0.0305% (0.31 1.0 1.00 0.02 0.34) = 0.030% HB3 MET 92 - HB ILE 56 14.286% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 569 (1.88, 1.27, 17.92 ppm): 13 chemical-shift based assignments, quality = 0.976, support = 4.8, residual support = 86.0: * O T HB ILE 56 - QG2 ILE 56 7.692% * 93.9393% (1.00 10.0 10.00 5.08 91.46) = 93.939% kept HB3 GLN 30 - QG2 ILE 56 7.692% * 3.1288% (0.84 1.0 1.00 0.80 1.46) = 3.129% kept HB3 GLN 90 - QG2 ILE 56 7.692% * 1.5739% (0.65 1.0 1.00 0.52 0.79) = 1.574% kept T HB3 LYS+ 38 - QG2 ILE 56 7.692% * 0.9066% (0.97 1.0 10.00 0.02 0.02) = 0.907% QB LYS+ 106 - QG2 ILE 56 7.692% * 0.0718% (0.76 1.0 1.00 0.02 0.02) = 0.072% QB LYS+ 81 - QG2 ILE 56 7.692% * 0.0682% (0.73 1.0 1.00 0.02 0.02) = 0.068% HB2 MET 92 - QG2 ILE 56 7.692% * 0.0645% (0.69 1.0 1.00 0.02 0.02) = 0.065% QB LYS+ 33 - QG2 ILE 56 7.692% * 0.0532% (0.57 1.0 1.00 0.02 0.02) = 0.053% HB3 PRO 58 - QG2 ILE 56 7.692% * 0.0457% (0.49 1.0 1.00 0.02 0.10) = 0.046% HB3 ASP- 105 - QG2 ILE 56 7.692% * 0.0421% (0.45 1.0 1.00 0.02 0.02) = 0.042% HG2 ARG+ 54 - QG2 ILE 56 7.692% * 0.0386% (0.41 1.0 1.00 0.02 0.24) = 0.039% HB ILE 103 - QG2 ILE 56 7.692% * 0.0353% (0.38 1.0 1.00 0.02 0.02) = 0.035% HG3 PRO 68 - QG2 ILE 56 7.692% * 0.0320% (0.34 1.0 1.00 0.02 0.02) = 0.032% Peak 570 (1.27, 1.27, 17.92 ppm): 1 diagonal assignment: * QG2 ILE 56 - QG2 ILE 56 (1.00) kept Peak 571 (1.72, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 0.988, support = 4.63, residual support = 90.3: * O T QG1 ILE 56 - QG2 ILE 56 14.286% * 98.7886% (1.00 10.0 10.00 4.69 91.46) = 98.789% kept T QD LYS+ 99 - QG2 ILE 56 14.286% * 0.5197% (0.53 1.0 10.00 0.02 0.02) = 0.520% T QD LYS+ 106 - QG2 ILE 56 14.286% * 0.4809% (0.49 1.0 10.00 0.02 0.02) = 0.481% HB3 LYS+ 99 - QG2 ILE 56 14.286% * 0.0968% (0.98 1.0 1.00 0.02 0.02) = 0.097% HB ILE 89 - QG2 ILE 56 14.286% * 0.0639% (0.65 1.0 1.00 0.02 0.02) = 0.064% HB2 LEU 73 - QG2 ILE 56 14.286% * 0.0305% (0.31 1.0 1.00 0.02 0.34) = 0.030% HB3 MET 92 - QG2 ILE 56 14.286% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 573 (4.38, 1.72, 31.79 ppm): 9 chemical-shift based assignments, quality = 0.97, support = 3.77, residual support = 88.3: * O T HA ILE 56 - QG1 ILE 56 11.111% * 96.4953% (1.00 10.0 10.00 3.88 91.46) = 96.495% kept HA PRO 58 - QG1 ILE 56 11.111% * 1.6890% (0.28 1.0 1.00 1.26 0.10) = 1.689% kept T HA LYS+ 99 - QG1 ILE 56 11.111% * 0.9128% (0.95 1.0 10.00 0.02 0.02) = 0.913% T HA ASP- 113 - QG1 ILE 56 11.111% * 0.6242% (0.65 1.0 10.00 0.02 0.02) = 0.624% HA ASN 35 - QG1 ILE 56 11.111% * 0.0963% (1.00 1.0 1.00 0.02 0.02) = 0.096% HA LEU 123 - QG1 ILE 56 11.111% * 0.0946% (0.98 1.0 1.00 0.02 0.02) = 0.095% HA LEU 40 - QG1 ILE 56 11.111% * 0.0397% (0.41 1.0 1.00 0.02 0.02) = 0.040% HA GLU- 15 - QG1 ILE 56 11.111% * 0.0241% (0.25 1.0 1.00 0.02 0.02) = 0.024% HA SER 13 - QG1 ILE 56 11.111% * 0.0241% (0.25 1.0 1.00 0.02 0.02) = 0.024% Peak 574 (1.88, 1.72, 31.79 ppm): 13 chemical-shift based assignments, quality = 0.961, support = 4.27, residual support = 83.5: * O T HB ILE 56 - QG1 ILE 56 7.692% * 91.2986% (1.00 10.0 10.00 4.55 91.46) = 91.299% kept HB3 PRO 58 - QG1 ILE 56 7.692% * 4.3788% (0.49 1.0 1.00 1.97 0.10) = 4.379% kept HB3 GLN 30 - QG1 ILE 56 7.692% * 3.1532% (0.84 1.0 1.00 0.83 1.46) = 3.153% kept T QB LYS+ 106 - QG1 ILE 56 7.692% * 0.6977% (0.76 1.0 10.00 0.02 0.02) = 0.698% HB3 LYS+ 38 - QG1 ILE 56 7.692% * 0.0881% (0.97 1.0 1.00 0.02 0.02) = 0.088% QB LYS+ 81 - QG1 ILE 56 7.692% * 0.0663% (0.73 1.0 1.00 0.02 0.02) = 0.066% HB2 MET 92 - QG1 ILE 56 7.692% * 0.0627% (0.69 1.0 1.00 0.02 0.02) = 0.063% HB3 GLN 90 - QG1 ILE 56 7.692% * 0.0591% (0.65 1.0 1.00 0.02 0.79) = 0.059% QB LYS+ 33 - QG1 ILE 56 7.692% * 0.0517% (0.57 1.0 1.00 0.02 0.02) = 0.052% HB3 ASP- 105 - QG1 ILE 56 7.692% * 0.0409% (0.45 1.0 1.00 0.02 0.02) = 0.041% HG2 ARG+ 54 - QG1 ILE 56 7.692% * 0.0375% (0.41 1.0 1.00 0.02 0.24) = 0.038% HB ILE 103 - QG1 ILE 56 7.692% * 0.0343% (0.38 1.0 1.00 0.02 0.02) = 0.034% HG3 PRO 68 - QG1 ILE 56 7.692% * 0.0311% (0.34 1.0 1.00 0.02 0.02) = 0.031% Peak 575 (1.27, 1.72, 31.79 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 4.33, residual support = 84.0: * O T QG2 ILE 56 - QG1 ILE 56 10.000% * 91.8008% (1.00 10.0 10.00 4.69 91.46) = 91.801% kept T HG3 LYS+ 38 - QG1 ILE 56 10.000% * 4.4769% (0.95 1.0 10.00 0.10 0.02) = 4.477% kept QB ALA 34 - QG1 ILE 56 10.000% * 3.2565% (0.95 1.0 1.00 0.75 0.02) = 3.256% kept T HG3 LYS+ 99 - QG1 ILE 56 10.000% * 0.2044% (0.22 1.0 10.00 0.02 0.02) = 0.204% QB ALA 91 - QG1 ILE 56 10.000% * 0.0667% (0.73 1.0 1.00 0.02 0.02) = 0.067% QG2 THR 39 - QG1 ILE 56 10.000% * 0.0667% (0.73 1.0 1.00 0.02 0.02) = 0.067% QG2 THR 23 - QG1 ILE 56 10.000% * 0.0594% (0.65 1.0 1.00 0.02 0.02) = 0.059% HG13 ILE 19 - QG1 ILE 56 10.000% * 0.0345% (0.38 1.0 1.00 0.02 0.02) = 0.034% HG2 LYS+ 74 - QG1 ILE 56 10.000% * 0.0182% (0.20 1.0 1.00 0.02 0.02) = 0.018% HG LEU 71 - QG1 ILE 56 10.000% * 0.0161% (0.18 1.0 1.00 0.02 0.02) = 0.016% Peak 576 (1.72, 1.72, 31.79 ppm): 1 diagonal assignment: * QG1 ILE 56 - QG1 ILE 56 (1.00) kept Peak 583 (4.41, 3.81, 50.93 ppm): 11 chemical-shift based assignments, quality = 0.929, support = 6.5, residual support = 133.0: * O T HA PRO 58 - HD2 PRO 58 9.091% * 97.6946% (0.95 10.0 10.00 6.63 136.09) = 97.695% kept HA ILE 56 - HD2 PRO 58 9.091% * 1.7780% (0.26 1.0 1.00 1.31 0.10) = 1.778% kept HA SER 13 - HD2 PRO 58 9.091% * 0.0975% (0.94 1.0 1.00 0.02 0.02) = 0.097% HA GLU- 15 - HD2 PRO 58 9.091% * 0.0975% (0.94 1.0 1.00 0.02 0.02) = 0.097% HA LEU 40 - HD2 PRO 58 9.091% * 0.0943% (0.91 1.0 1.00 0.02 0.02) = 0.094% HA THR 46 - HD2 PRO 58 9.091% * 0.0593% (0.57 1.0 1.00 0.02 0.02) = 0.059% HA GLN 17 - HD2 PRO 58 9.091% * 0.0514% (0.50 1.0 1.00 0.02 0.02) = 0.051% HA SER 37 - HD2 PRO 58 9.091% * 0.0514% (0.50 1.0 1.00 0.02 0.02) = 0.051% HA LEU 123 - HD2 PRO 58 9.091% * 0.0367% (0.36 1.0 1.00 0.02 0.02) = 0.037% HA ASN 35 - HD2 PRO 58 9.091% * 0.0244% (0.24 1.0 1.00 0.02 0.02) = 0.024% HA LYS+ 99 - HD2 PRO 58 9.091% * 0.0151% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 584 (2.35, 3.81, 50.93 ppm): 6 chemical-shift based assignments, quality = 0.94, support = 6.68, residual support = 135.2: * O T HB2 PRO 58 - HD2 PRO 58 16.667% * 99.3830% (0.95 10.0 10.00 6.72 136.09) = 99.383% kept T HB2 GLU- 100 - HD2 PRO 58 16.667% * 0.4456% (0.42 1.0 10.00 0.02 0.02) = 0.446% HB3 PHE 97 - HD2 PRO 58 16.667% * 0.0722% (0.69 1.0 1.00 0.02 0.11) = 0.072% HB2 GLN 116 - HD2 PRO 58 16.667% * 0.0563% (0.54 1.0 1.00 0.02 0.02) = 0.056% HG3 GLU- 25 - HD2 PRO 58 16.667% * 0.0276% (0.26 1.0 1.00 0.02 0.02) = 0.028% HG2 PRO 52 - HD2 PRO 58 16.667% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 585 (1.89, 3.81, 50.93 ppm): 12 chemical-shift based assignments, quality = 0.79, support = 6.62, residual support = 127.7: * O T HB3 PRO 58 - HD2 PRO 58 8.333% * 93.8330% (0.79 10.0 10.00 7.03 136.09) = 93.833% kept HB ILE 56 - HD2 PRO 58 8.333% * 3.6649% (0.79 1.0 1.00 0.78 0.10) = 3.665% kept T HB3 GLN 30 - HD2 PRO 58 8.333% * 1.1234% (0.95 1.0 10.00 0.02 0.02) = 1.123% kept T HB3 LYS+ 38 - HD2 PRO 58 8.333% * 1.0627% (0.89 1.0 10.00 0.02 0.02) = 1.063% kept HB2 MET 92 - HD2 PRO 58 8.333% * 0.1084% (0.91 1.0 1.00 0.02 0.02) = 0.108% QB LYS+ 106 - HD2 PRO 58 8.333% * 0.0462% (0.39 1.0 1.00 0.02 0.02) = 0.046% QB LYS+ 81 - HD2 PRO 58 8.333% * 0.0422% (0.36 1.0 1.00 0.02 0.02) = 0.042% HB3 GLN 90 - HD2 PRO 58 8.333% * 0.0347% (0.29 1.0 1.00 0.02 0.02) = 0.035% QB LYS+ 33 - HD2 PRO 58 8.333% * 0.0280% (0.24 1.0 1.00 0.02 0.02) = 0.028% HB3 ASP- 105 - HD2 PRO 58 8.333% * 0.0197% (0.17 1.0 1.00 0.02 0.02) = 0.020% HG3 MET 11 - HD2 PRO 58 8.333% * 0.0197% (0.17 1.0 1.00 0.02 0.02) = 0.020% HG2 ARG+ 54 - HD2 PRO 58 8.333% * 0.0173% (0.15 1.0 1.00 0.02 0.02) = 0.017% Peak 586 (2.08, 3.81, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.934, support = 6.42, residual support = 134.3: * O T HG2 PRO 58 - HD2 PRO 58 12.500% * 98.7160% (0.95 10.0 10.00 6.51 136.09) = 98.716% kept T HG3 PRO 52 - HD2 PRO 58 12.500% * 0.9872% (0.95 1.0 10.00 0.02 0.02) = 0.987% HB2 GLU- 14 - HD2 PRO 58 12.500% * 0.0978% (0.94 1.0 1.00 0.02 0.02) = 0.098% HG2 MET 11 - HD2 PRO 58 12.500% * 0.0968% (0.93 1.0 1.00 0.02 0.02) = 0.097% HB2 PRO 68 - HD2 PRO 58 12.500% * 0.0370% (0.36 1.0 1.00 0.02 0.02) = 0.037% HB2 PRO 93 - HD2 PRO 58 12.500% * 0.0305% (0.29 1.0 1.00 0.02 0.02) = 0.030% QB GLN 32 - HD2 PRO 58 12.500% * 0.0195% (0.19 1.0 1.00 0.02 0.67) = 0.020% HB VAL 24 - HD2 PRO 58 12.500% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 587 (3.81, 3.81, 50.93 ppm): 1 diagonal assignment: * HD2 PRO 58 - HD2 PRO 58 (0.89) kept Peak 588 (4.41, 4.41, 66.06 ppm): 1 diagonal assignment: * HA PRO 58 - HA PRO 58 (1.00) kept Peak 589 (2.35, 4.41, 66.06 ppm): 6 chemical-shift based assignments, quality = 0.99, support = 5.14, residual support = 134.7: * O T HB2 PRO 58 - HA PRO 58 16.667% * 99.0075% (1.00 10.0 10.00 5.19 136.09) = 99.007% kept T HB2 GLN 116 - HA PRO 58 16.667% * 0.5605% (0.57 1.0 10.00 0.02 0.02) = 0.561% HB3 PHE 97 - HA PRO 58 16.667% * 0.3448% (0.73 1.0 1.00 0.10 0.11) = 0.345% HB2 GLU- 100 - HA PRO 58 16.667% * 0.0444% (0.45 1.0 1.00 0.02 0.02) = 0.044% HG3 GLU- 25 - HA PRO 58 16.667% * 0.0275% (0.28 1.0 1.00 0.02 0.02) = 0.028% HG2 PRO 52 - HA PRO 58 16.667% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 590 (1.89, 4.41, 66.06 ppm): 12 chemical-shift based assignments, quality = 0.822, support = 6.14, residual support = 134.0: * O T HB3 PRO 58 - HA PRO 58 8.333% * 98.4544% (0.84 10.0 10.00 6.23 136.09) = 98.454% kept T HB ILE 56 - HA PRO 58 8.333% * 0.9845% (0.84 1.0 10.00 0.02 0.10) = 0.985% HB3 GLN 30 - HA PRO 58 8.333% * 0.1179% (1.00 1.0 1.00 0.02 0.02) = 0.118% HB2 MET 92 - HA PRO 58 8.333% * 0.1138% (0.97 1.0 1.00 0.02 0.02) = 0.114% HB3 LYS+ 38 - HA PRO 58 8.333% * 0.1115% (0.95 1.0 1.00 0.02 0.02) = 0.112% QB LYS+ 106 - HA PRO 58 8.333% * 0.0485% (0.41 1.0 1.00 0.02 0.02) = 0.048% QB LYS+ 81 - HA PRO 58 8.333% * 0.0442% (0.38 1.0 1.00 0.02 0.02) = 0.044% HB3 GLN 90 - HA PRO 58 8.333% * 0.0364% (0.31 1.0 1.00 0.02 0.02) = 0.036% QB LYS+ 33 - HA PRO 58 8.333% * 0.0294% (0.25 1.0 1.00 0.02 0.02) = 0.029% HB3 ASP- 105 - HA PRO 58 8.333% * 0.0206% (0.18 1.0 1.00 0.02 0.02) = 0.021% HG3 MET 11 - HA PRO 58 8.333% * 0.0206% (0.18 1.0 1.00 0.02 0.02) = 0.021% HG2 ARG+ 54 - HA PRO 58 8.333% * 0.0182% (0.15 1.0 1.00 0.02 0.02) = 0.018% Peak 591 (2.08, 4.41, 66.06 ppm): 8 chemical-shift based assignments, quality = 0.987, support = 5.87, residual support = 134.3: * O T HG2 PRO 58 - HA PRO 58 12.500% * 98.7160% (1.00 10.0 10.00 5.95 136.09) = 98.716% kept T HG3 PRO 52 - HA PRO 58 12.500% * 0.9872% (1.00 1.0 10.00 0.02 0.02) = 0.987% HB2 GLU- 14 - HA PRO 58 12.500% * 0.0978% (0.99 1.0 1.00 0.02 0.02) = 0.098% HG2 MET 11 - HA PRO 58 12.500% * 0.0968% (0.98 1.0 1.00 0.02 0.02) = 0.097% HB2 PRO 68 - HA PRO 58 12.500% * 0.0370% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB2 PRO 93 - HA PRO 58 12.500% * 0.0305% (0.31 1.0 1.00 0.02 0.02) = 0.030% QB GLN 32 - HA PRO 58 12.500% * 0.0195% (0.20 1.0 1.00 0.02 0.67) = 0.020% HB VAL 24 - HA PRO 58 12.500% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 592 (3.81, 4.41, 66.06 ppm): 5 chemical-shift based assignments, quality = 0.93, support = 6.4, residual support = 131.4: * O T HD2 PRO 58 - HA PRO 58 20.000% * 96.5550% (0.95 10.0 10.00 6.63 136.09) = 96.555% kept T HA LYS+ 38 - HA PRO 58 20.000% * 2.2985% (0.28 1.0 10.00 0.16 0.02) = 2.298% kept T HA GLU- 100 - HA PRO 58 20.000% * 1.0117% (0.99 1.0 10.00 0.02 0.02) = 1.012% kept HA VAL 83 - HA PRO 58 20.000% * 0.1000% (0.98 1.0 1.00 0.02 0.02) = 0.100% HB2 CYS 53 - HA PRO 58 20.000% * 0.0348% (0.34 1.0 1.00 0.02 0.02) = 0.035% Peak 593 (4.41, 2.35, 31.07 ppm): 11 chemical-shift based assignments, quality = 0.994, support = 5.16, residual support = 135.3: * O T HA PRO 58 - HB2 PRO 58 9.091% * 99.4356% (1.00 10.0 10.00 5.19 136.09) = 99.436% kept HA GLU- 15 - HB2 PRO 58 9.091% * 0.0992% (1.00 1.0 1.00 0.02 0.02) = 0.099% HA SER 13 - HB2 PRO 58 9.091% * 0.0992% (1.00 1.0 1.00 0.02 0.02) = 0.099% HA LEU 40 - HB2 PRO 58 9.091% * 0.0960% (0.97 1.0 1.00 0.02 0.02) = 0.096% HA THR 46 - HB2 PRO 58 9.091% * 0.0603% (0.61 1.0 1.00 0.02 0.02) = 0.060% HA GLN 17 - HB2 PRO 58 9.091% * 0.0523% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA SER 37 - HB2 PRO 58 9.091% * 0.0523% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA LEU 123 - HB2 PRO 58 9.091% * 0.0373% (0.38 1.0 1.00 0.02 0.02) = 0.037% HA ILE 56 - HB2 PRO 58 9.091% * 0.0276% (0.28 1.0 1.00 0.02 0.10) = 0.028% HA ASN 35 - HB2 PRO 58 9.091% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.025% HA LYS+ 99 - HB2 PRO 58 9.091% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 594 (2.35, 2.35, 31.07 ppm): 1 diagonal assignment: * HB2 PRO 58 - HB2 PRO 58 (1.00) kept Peak 595 (1.89, 2.35, 31.07 ppm): 12 chemical-shift based assignments, quality = 0.826, support = 4.43, residual support = 134.6: * O T HB3 PRO 58 - HB2 PRO 58 8.333% * 98.9371% (0.84 10.0 10.00 4.48 136.09) = 98.937% kept T QB LYS+ 81 - HB2 PRO 58 8.333% * 0.4446% (0.38 1.0 10.00 0.02 0.02) = 0.445% HB3 GLN 30 - HB2 PRO 58 8.333% * 0.1184% (1.00 1.0 1.00 0.02 0.02) = 0.118% HB2 MET 92 - HB2 PRO 58 8.333% * 0.1143% (0.97 1.0 1.00 0.02 0.02) = 0.114% HB3 LYS+ 38 - HB2 PRO 58 8.333% * 0.1120% (0.95 1.0 1.00 0.02 0.02) = 0.112% HB ILE 56 - HB2 PRO 58 8.333% * 0.0989% (0.84 1.0 1.00 0.02 0.10) = 0.099% QB LYS+ 106 - HB2 PRO 58 8.333% * 0.0487% (0.41 1.0 1.00 0.02 0.02) = 0.049% HB3 GLN 90 - HB2 PRO 58 8.333% * 0.0366% (0.31 1.0 1.00 0.02 0.02) = 0.037% QB LYS+ 33 - HB2 PRO 58 8.333% * 0.0295% (0.25 1.0 1.00 0.02 0.02) = 0.030% HB3 ASP- 105 - HB2 PRO 58 8.333% * 0.0207% (0.18 1.0 1.00 0.02 0.02) = 0.021% HG3 MET 11 - HB2 PRO 58 8.333% * 0.0207% (0.18 1.0 1.00 0.02 0.02) = 0.021% HG2 ARG+ 54 - HB2 PRO 58 8.333% * 0.0183% (0.15 1.0 1.00 0.02 0.02) = 0.018% Peak 596 (2.08, 2.35, 31.07 ppm): 8 chemical-shift based assignments, quality = 0.997, support = 3.76, residual support = 120.1: * O T HG2 PRO 58 - HB2 PRO 58 12.500% * 88.2624% (1.00 10.0 10.00 4.22 136.09) = 88.262% kept T HG3 PRO 52 - HB2 PRO 58 12.500% * 11.4722% (1.00 1.0 10.00 0.26 0.02) = 11.472% kept HB2 GLU- 14 - HB2 PRO 58 12.500% * 0.0875% (0.99 1.0 1.00 0.02 0.02) = 0.087% HG2 MET 11 - HB2 PRO 58 12.500% * 0.0865% (0.98 1.0 1.00 0.02 0.02) = 0.087% HB2 PRO 68 - HB2 PRO 58 12.500% * 0.0331% (0.38 1.0 1.00 0.02 0.02) = 0.033% HB2 PRO 93 - HB2 PRO 58 12.500% * 0.0272% (0.31 1.0 1.00 0.02 0.02) = 0.027% QB GLN 32 - HB2 PRO 58 12.500% * 0.0175% (0.20 1.0 1.00 0.02 0.67) = 0.017% HB VAL 24 - HB2 PRO 58 12.500% * 0.0136% (0.15 1.0 1.00 0.02 0.02) = 0.014% Peak 597 (3.81, 2.35, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.93, support = 6.49, residual support = 131.4: * O T HD2 PRO 58 - HB2 PRO 58 20.000% * 96.5550% (0.95 10.0 10.00 6.72 136.09) = 96.555% kept T HA LYS+ 38 - HB2 PRO 58 20.000% * 2.2985% (0.28 1.0 10.00 0.16 0.02) = 2.298% kept T HA GLU- 100 - HB2 PRO 58 20.000% * 1.0117% (0.99 1.0 10.00 0.02 0.02) = 1.012% kept HA VAL 83 - HB2 PRO 58 20.000% * 0.1000% (0.98 1.0 1.00 0.02 0.02) = 0.100% HB2 CYS 53 - HB2 PRO 58 20.000% * 0.0348% (0.34 1.0 1.00 0.02 0.02) = 0.035% Peak 598 (4.41, 1.89, 31.07 ppm): 11 chemical-shift based assignments, quality = 0.828, support = 6.18, residual support = 135.0: * O T HA PRO 58 - HB3 PRO 58 9.091% * 99.1888% (0.84 10.0 10.00 6.23 136.09) = 99.189% kept T HA ILE 56 - HB3 PRO 58 9.091% * 0.2758% (0.23 1.0 10.00 0.02 0.10) = 0.276% HA SER 13 - HB3 PRO 58 9.091% * 0.0990% (0.83 1.0 1.00 0.02 0.02) = 0.099% HA GLU- 15 - HB3 PRO 58 9.091% * 0.0990% (0.83 1.0 1.00 0.02 0.02) = 0.099% HA LEU 40 - HB3 PRO 58 9.091% * 0.0957% (0.81 1.0 1.00 0.02 0.02) = 0.096% HA THR 46 - HB3 PRO 58 9.091% * 0.0602% (0.51 1.0 1.00 0.02 0.02) = 0.060% HA GLN 17 - HB3 PRO 58 9.091% * 0.0522% (0.44 1.0 1.00 0.02 0.02) = 0.052% HA SER 37 - HB3 PRO 58 9.091% * 0.0522% (0.44 1.0 1.00 0.02 0.02) = 0.052% HA LEU 123 - HB3 PRO 58 9.091% * 0.0372% (0.31 1.0 1.00 0.02 0.02) = 0.037% HA ASN 35 - HB3 PRO 58 9.091% * 0.0247% (0.21 1.0 1.00 0.02 0.02) = 0.025% HA LYS+ 99 - HB3 PRO 58 9.091% * 0.0153% (0.13 1.0 1.00 0.02 0.02) = 0.015% Peak 599 (2.35, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.797, support = 3.83, residual support = 113.6: * O T HB2 PRO 58 - HB3 PRO 58 16.667% * 83.4303% (0.84 10.0 10.00 4.48 136.09) = 83.430% kept T HB3 PHE 97 - HB3 PRO 58 16.667% * 16.4490% (0.61 1.0 10.00 0.54 0.11) = 16.449% kept HB2 GLN 116 - HB3 PRO 58 16.667% * 0.0472% (0.47 1.0 1.00 0.02 0.02) = 0.047% HB2 GLU- 100 - HB3 PRO 58 16.667% * 0.0374% (0.37 1.0 1.00 0.02 0.02) = 0.037% HG3 GLU- 25 - HB3 PRO 58 16.667% * 0.0232% (0.23 1.0 1.00 0.02 0.02) = 0.023% HG2 PRO 52 - HB3 PRO 58 16.667% * 0.0129% (0.13 1.0 1.00 0.02 0.02) = 0.013% Peak 600 (1.89, 1.89, 31.07 ppm): 1 diagonal assignment: * HB3 PRO 58 - HB3 PRO 58 (0.70) kept Peak 601 (2.08, 1.89, 31.07 ppm): 8 chemical-shift based assignments, quality = 0.81, support = 4.12, residual support = 132.0: * O T HG2 PRO 58 - HB3 PRO 58 12.500% * 97.0168% (0.84 10.0 10.00 4.24 136.09) = 97.017% kept T HG3 PRO 52 - HB3 PRO 58 12.500% * 0.9702% (0.84 1.0 10.00 0.02 0.02) = 0.970% T HB2 GLU- 14 - HB3 PRO 58 12.500% * 0.9616% (0.83 1.0 10.00 0.02 0.02) = 0.962% T HG2 MET 11 - HB3 PRO 58 12.500% * 0.9510% (0.82 1.0 10.00 0.02 0.02) = 0.951% HB2 PRO 68 - HB3 PRO 58 12.500% * 0.0364% (0.31 1.0 1.00 0.02 0.02) = 0.036% HB2 PRO 93 - HB3 PRO 58 12.500% * 0.0299% (0.26 1.0 1.00 0.02 0.02) = 0.030% QB GLN 32 - HB3 PRO 58 12.500% * 0.0192% (0.17 1.0 1.00 0.02 0.67) = 0.019% HB VAL 24 - HB3 PRO 58 12.500% * 0.0150% (0.13 1.0 1.00 0.02 0.02) = 0.015% Peak 602 (3.81, 1.89, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.787, support = 6.92, residual support = 134.1: * O T HD2 PRO 58 - HB3 PRO 58 20.000% * 98.5403% (0.79 10.0 10.00 7.03 136.09) = 98.540% kept T HA GLU- 100 - HB3 PRO 58 20.000% * 1.0325% (0.83 1.0 10.00 0.02 0.02) = 1.032% kept T HA LYS+ 38 - HB3 PRO 58 20.000% * 0.2896% (0.23 1.0 10.00 0.02 0.02) = 0.290% HA VAL 83 - HB3 PRO 58 20.000% * 0.1021% (0.82 1.0 1.00 0.02 0.02) = 0.102% HB2 CYS 53 - HB3 PRO 58 20.000% * 0.0355% (0.28 1.0 1.00 0.02 0.02) = 0.036% Peak 603 (4.41, 2.08, 28.60 ppm): 22 chemical-shift based assignments, quality = 0.982, support = 5.84, residual support = 133.6: * O T HA PRO 58 - HG2 PRO 58 4.545% * 98.1964% (1.00 10.0 10.00 5.95 136.09) = 98.196% kept T HA PRO 58 - HG3 PRO 52 4.545% * 0.7950% (0.81 1.0 10.00 0.02 0.02) = 0.795% HA GLU- 15 - HG2 PRO 58 4.545% * 0.0980% (1.00 1.0 1.00 0.02 0.02) = 0.098% HA SER 13 - HG2 PRO 58 4.545% * 0.0980% (1.00 1.0 1.00 0.02 0.02) = 0.098% HA LEU 40 - HG2 PRO 58 4.545% * 0.0948% (0.97 1.0 1.00 0.02 0.02) = 0.095% HA SER 13 - HG3 PRO 52 4.545% * 0.0793% (0.81 1.0 1.00 0.02 0.02) = 0.079% HA GLU- 15 - HG3 PRO 52 4.545% * 0.0793% (0.81 1.0 1.00 0.02 0.02) = 0.079% HA LEU 40 - HG3 PRO 52 4.545% * 0.0767% (0.78 1.0 1.00 0.02 0.02) = 0.077% HA THR 46 - HG2 PRO 58 4.545% * 0.0596% (0.61 1.0 1.00 0.02 0.02) = 0.060% HA SER 37 - HG2 PRO 58 4.545% * 0.0517% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA GLN 17 - HG2 PRO 58 4.545% * 0.0517% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA THR 46 - HG3 PRO 52 4.545% * 0.0482% (0.49 1.0 1.00 0.02 0.02) = 0.048% HA SER 37 - HG3 PRO 52 4.545% * 0.0418% (0.43 1.0 1.00 0.02 0.02) = 0.042% HA GLN 17 - HG3 PRO 52 4.545% * 0.0418% (0.43 1.0 1.00 0.02 0.02) = 0.042% HA LEU 123 - HG2 PRO 58 4.545% * 0.0369% (0.38 1.0 1.00 0.02 0.02) = 0.037% HA LEU 123 - HG3 PRO 52 4.545% * 0.0298% (0.30 1.0 1.00 0.02 0.02) = 0.030% HA ILE 56 - HG2 PRO 58 4.545% * 0.0273% (0.28 1.0 1.00 0.02 0.10) = 0.027% HA ASN 35 - HG2 PRO 58 4.545% * 0.0245% (0.25 1.0 1.00 0.02 0.02) = 0.024% HA ILE 56 - HG3 PRO 52 4.545% * 0.0221% (0.23 1.0 1.00 0.02 0.02) = 0.022% HA ASN 35 - HG3 PRO 52 4.545% * 0.0198% (0.20 1.0 1.00 0.02 0.02) = 0.020% HA LYS+ 99 - HG2 PRO 58 4.545% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015% HA LYS+ 99 - HG3 PRO 52 4.545% * 0.0123% (0.12 1.0 1.00 0.02 0.02) = 0.012% Peak 604 (2.35, 2.08, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.891, support = 4.02, residual support = 131.0: * O T HB2 PRO 58 - HG2 PRO 58 8.333% * 80.9497% (1.00 10.0 10.00 4.22 136.09) = 80.950% kept O T HG2 PRO 52 - HG3 PRO 52 8.333% * 10.1117% (0.12 10.0 10.00 5.75 206.19) = 10.112% kept T HB2 PRO 58 - HG3 PRO 52 8.333% * 8.5181% (0.81 1.0 10.00 0.26 0.02) = 8.518% kept T HG2 PRO 52 - HG2 PRO 58 8.333% * 0.1249% (0.15 1.0 10.00 0.02 0.02) = 0.125% HB3 PHE 97 - HG2 PRO 58 8.333% * 0.0588% (0.73 1.0 1.00 0.02 0.11) = 0.059% HB3 PHE 97 - HG3 PRO 52 8.333% * 0.0476% (0.59 1.0 1.00 0.02 0.02) = 0.048% HB2 GLN 116 - HG2 PRO 58 8.333% * 0.0458% (0.57 1.0 1.00 0.02 0.02) = 0.046% HB2 GLN 116 - HG3 PRO 52 8.333% * 0.0371% (0.46 1.0 1.00 0.02 0.02) = 0.037% HB2 GLU- 100 - HG2 PRO 58 8.333% * 0.0363% (0.45 1.0 1.00 0.02 0.02) = 0.036% HB2 GLU- 100 - HG3 PRO 52 8.333% * 0.0294% (0.36 1.0 1.00 0.02 0.02) = 0.029% HG3 GLU- 25 - HG2 PRO 58 8.333% * 0.0225% (0.28 1.0 1.00 0.02 0.02) = 0.023% HG3 GLU- 25 - HG3 PRO 52 8.333% * 0.0182% (0.23 1.0 1.00 0.02 0.02) = 0.018% Peak 605 (1.89, 2.08, 28.60 ppm): 24 chemical-shift based assignments, quality = 0.81, support = 4.12, residual support = 132.0: * O T HB3 PRO 58 - HG2 PRO 58 4.167% * 96.9979% (0.84 10.0 10.00 4.24 136.09) = 96.998% kept T HB3 PRO 58 - HG3 PRO 52 4.167% * 0.7853% (0.68 1.0 10.00 0.02 0.02) = 0.785% T QB LYS+ 81 - HG2 PRO 58 4.167% * 0.4358% (0.38 1.0 10.00 0.02 0.02) = 0.436% T QB LYS+ 81 - HG3 PRO 52 4.167% * 0.3528% (0.30 1.0 10.00 0.02 0.02) = 0.353% T HG3 MET 11 - HG2 PRO 58 4.167% * 0.2034% (0.18 1.0 10.00 0.02 0.02) = 0.203% T HG3 MET 11 - HG3 PRO 52 4.167% * 0.1646% (0.14 1.0 10.00 0.02 0.02) = 0.165% HB3 GLN 30 - HG2 PRO 58 4.167% * 0.1161% (1.00 1.0 1.00 0.02 0.02) = 0.116% HB2 MET 92 - HG2 PRO 58 4.167% * 0.1121% (0.97 1.0 1.00 0.02 0.02) = 0.112% HB3 LYS+ 38 - HG2 PRO 58 4.167% * 0.1099% (0.95 1.0 1.00 0.02 0.02) = 0.110% HB ILE 56 - HG2 PRO 58 4.167% * 0.0970% (0.84 1.0 1.00 0.02 0.10) = 0.097% HB3 GLN 30 - HG3 PRO 52 4.167% * 0.0940% (0.81 1.0 1.00 0.02 0.02) = 0.094% HB2 MET 92 - HG3 PRO 52 4.167% * 0.0907% (0.78 1.0 1.00 0.02 0.02) = 0.091% HB3 LYS+ 38 - HG3 PRO 52 4.167% * 0.0889% (0.77 1.0 1.00 0.02 0.02) = 0.089% HB ILE 56 - HG3 PRO 52 4.167% * 0.0785% (0.68 1.0 1.00 0.02 0.02) = 0.079% QB LYS+ 106 - HG2 PRO 58 4.167% * 0.0477% (0.41 1.0 1.00 0.02 0.02) = 0.048% QB LYS+ 106 - HG3 PRO 52 4.167% * 0.0387% (0.33 1.0 1.00 0.02 0.02) = 0.039% HB3 GLN 90 - HG2 PRO 58 4.167% * 0.0358% (0.31 1.0 1.00 0.02 0.02) = 0.036% HB3 GLN 90 - HG3 PRO 52 4.167% * 0.0290% (0.25 1.0 1.00 0.02 0.02) = 0.029% QB LYS+ 33 - HG2 PRO 58 4.167% * 0.0290% (0.25 1.0 1.00 0.02 0.02) = 0.029% QB LYS+ 33 - HG3 PRO 52 4.167% * 0.0234% (0.20 1.0 1.00 0.02 0.02) = 0.023% HB3 ASP- 105 - HG2 PRO 58 4.167% * 0.0203% (0.18 1.0 1.00 0.02 0.02) = 0.020% HG2 ARG+ 54 - HG2 PRO 58 4.167% * 0.0179% (0.15 1.0 1.00 0.02 0.02) = 0.018% HB3 ASP- 105 - HG3 PRO 52 4.167% * 0.0165% (0.14 1.0 1.00 0.02 0.02) = 0.016% HG2 ARG+ 54 - HG3 PRO 52 4.167% * 0.0145% (0.12 1.0 1.00 0.02 1.04) = 0.015% Peak 606 (2.08, 2.08, 28.60 ppm): 2 diagonal assignments: * HG2 PRO 58 - HG2 PRO 58 (1.00) kept HG3 PRO 52 - HG3 PRO 52 (0.81) kept Peak 607 (3.81, 2.08, 28.60 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 6.3, residual support = 129.4: * O T HD2 PRO 58 - HG2 PRO 58 10.000% * 93.1077% (0.95 10.0 10.00 6.51 136.09) = 93.108% kept HB2 CYS 53 - HG3 PRO 52 10.000% * 5.7043% (0.28 1.0 1.00 4.20 47.81) = 5.704% kept T HD2 PRO 58 - HG3 PRO 52 10.000% * 0.7538% (0.77 1.0 10.00 0.02 0.02) = 0.754% HA GLU- 100 - HG2 PRO 58 10.000% * 0.0976% (0.99 1.0 1.00 0.02 0.02) = 0.098% HA VAL 83 - HG2 PRO 58 10.000% * 0.0965% (0.98 1.0 1.00 0.02 0.02) = 0.096% HA GLU- 100 - HG3 PRO 52 10.000% * 0.0790% (0.80 1.0 1.00 0.02 0.02) = 0.079% HA VAL 83 - HG3 PRO 52 10.000% * 0.0781% (0.79 1.0 1.00 0.02 0.02) = 0.078% HB2 CYS 53 - HG2 PRO 58 10.000% * 0.0336% (0.34 1.0 1.00 0.02 0.02) = 0.034% HA LYS+ 38 - HG2 PRO 58 10.000% * 0.0274% (0.28 1.0 1.00 0.02 0.02) = 0.027% HA LYS+ 38 - HG3 PRO 52 10.000% * 0.0222% (0.23 1.0 1.00 0.02 0.02) = 0.022% Peak 608 (4.35, 4.35, 60.90 ppm): 1 diagonal assignment: * HA PHE 59 - HA PHE 59 (1.00) kept Peak 609 (3.32, 4.35, 60.90 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 3.05, residual support = 51.0: * O T HB2 PHE 59 - HA PHE 59 16.667% * 99.6348% (1.00 10.0 10.00 3.07 51.22) = 99.635% kept QB PHE 55 - HA PHE 59 16.667% * 0.0894% (0.90 1.0 1.00 0.02 0.02) = 0.089% HD3 PRO 68 - HA PHE 59 16.667% * 0.0832% (0.84 1.0 1.00 0.02 0.02) = 0.083% HD3 PRO 93 - HA PHE 59 16.667% * 0.0798% (0.80 1.0 1.00 0.02 0.02) = 0.080% HB3 CYS 53 - HA PHE 59 16.667% * 0.0604% (0.61 1.0 1.00 0.02 0.02) = 0.060% HD2 ARG+ 54 - HA PHE 59 16.667% * 0.0524% (0.53 1.0 1.00 0.02 0.02) = 0.052% Peak 610 (3.16, 4.35, 60.90 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.75, residual support = 51.2: * O T HB3 PHE 59 - HA PHE 59 50.000% * 99.9552% (1.00 10.0 10.00 3.75 51.22) = 99.955% kept HB3 TRP 49 - HA PHE 59 50.000% * 0.0448% (0.45 1.0 1.00 0.02 0.02) = 0.045% Peak 611 (4.35, 3.32, 39.73 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 3.04, residual support = 50.5: * O T HA PHE 59 - HB2 PHE 59 20.000% * 98.6035% (1.00 10.0 10.00 3.07 51.22) = 98.603% kept HA LYS+ 99 - HB2 PHE 59 20.000% * 1.2617% (0.25 1.0 1.00 1.03 2.08) = 1.262% kept HA TRP 87 - HB2 PHE 59 20.000% * 0.0638% (0.65 1.0 1.00 0.02 0.16) = 0.064% HA ASP- 113 - HB2 PHE 59 20.000% * 0.0558% (0.57 1.0 1.00 0.02 0.02) = 0.056% HA ASN 35 - HB2 PHE 59 20.000% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 612 (3.32, 3.32, 39.73 ppm): 1 diagonal assignment: * HB2 PHE 59 - HB2 PHE 59 (1.00) kept Peak 613 (3.16, 3.32, 39.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.35, residual support = 51.2: * O T HB3 PHE 59 - HB2 PHE 59 50.000% * 99.9552% (1.00 10.0 10.00 3.35 51.22) = 99.955% kept HB3 TRP 49 - HB2 PHE 59 50.000% * 0.0448% (0.45 1.0 1.00 0.02 0.02) = 0.045% Peak 614 (4.35, 3.16, 39.73 ppm): 5 chemical-shift based assignments, quality = 0.987, support = 3.7, residual support = 50.4: * O T HA PHE 59 - HB3 PHE 59 20.000% * 98.3616% (1.00 10.0 10.00 3.75 51.22) = 98.362% kept HA LYS+ 99 - HB3 PHE 59 20.000% * 1.2367% (0.25 1.0 1.00 1.01 2.08) = 1.237% kept HA ASP- 113 - HB3 PHE 59 20.000% * 0.3229% (0.57 1.0 1.00 0.12 0.02) = 0.323% HA TRP 87 - HB3 PHE 59 20.000% * 0.0636% (0.65 1.0 1.00 0.02 0.16) = 0.064% HA ASN 35 - HB3 PHE 59 20.000% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 615 (3.32, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.994, support = 3.27, residual support = 49.5: * O T HB2 PHE 59 - HB3 PHE 59 16.667% * 96.6894% (1.00 10.0 10.00 3.35 51.22) = 96.689% kept QB PHE 55 - HB3 PHE 59 16.667% * 3.0429% (0.90 1.0 1.00 0.70 0.02) = 3.043% kept HD3 PRO 68 - HB3 PHE 59 16.667% * 0.0808% (0.84 1.0 1.00 0.02 0.02) = 0.081% HD3 PRO 93 - HB3 PHE 59 16.667% * 0.0774% (0.80 1.0 1.00 0.02 0.02) = 0.077% HB3 CYS 53 - HB3 PHE 59 16.667% * 0.0586% (0.61 1.0 1.00 0.02 0.02) = 0.059% HD2 ARG+ 54 - HB3 PHE 59 16.667% * 0.0509% (0.53 1.0 1.00 0.02 0.02) = 0.051% Peak 616 (3.16, 3.16, 39.73 ppm): 1 diagonal assignment: * HB3 PHE 59 - HB3 PHE 59 (1.00) kept Peak 617 (3.92, 3.92, 62.21 ppm): 1 diagonal assignment: * HA PHE 60 - HA PHE 60 (1.00) kept Peak 618 (3.40, 3.92, 62.21 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.04, residual support = 64.5: * O T HB2 PHE 60 - HA PHE 60 50.000% * 98.0832% (1.00 10.0 10.00 4.11 65.74) = 98.083% kept HB2 TRP 87 - HA PHE 60 50.000% * 1.9168% (0.99 1.0 1.00 0.39 0.35) = 1.917% kept Peak 619 (2.97, 3.92, 62.21 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 4.1, residual support = 65.6: * O T HB3 PHE 60 - HA PHE 60 20.000% * 99.7797% (1.00 10.0 10.00 4.11 65.74) = 99.780% kept QE LYS+ 106 - HA PHE 60 20.000% * 0.0944% (0.95 1.0 1.00 0.02 0.02) = 0.094% HB2 PHE 97 - HA PHE 60 20.000% * 0.0525% (0.53 1.0 1.00 0.02 0.02) = 0.052% HB3 TRP 27 - HA PHE 60 20.000% * 0.0486% (0.49 1.0 1.00 0.02 0.02) = 0.049% HB2 ASN 35 - HA PHE 60 20.000% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 620 (3.92, 3.40, 40.02 ppm): 6 chemical-shift based assignments, quality = 0.989, support = 4.07, residual support = 65.0: * O T HA PHE 60 - HB2 PHE 60 16.667% * 98.9188% (1.00 10.0 10.00 4.11 65.74) = 98.919% kept QB SER 117 - HB2 PHE 60 16.667% * 0.9827% (0.61 1.0 1.00 0.33 0.02) = 0.983% HA2 GLY 51 - HB2 PHE 60 16.667% * 0.0337% (0.34 1.0 1.00 0.02 0.02) = 0.034% HA LYS+ 121 - HB2 PHE 60 16.667% * 0.0275% (0.28 1.0 1.00 0.02 0.64) = 0.028% HB THR 94 - HB2 PHE 60 16.667% * 0.0220% (0.22 1.0 1.00 0.02 0.02) = 0.022% QB SER 48 - HB2 PHE 60 16.667% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 621 (3.40, 3.40, 40.02 ppm): 1 diagonal assignment: * HB2 PHE 60 - HB2 PHE 60 (1.00) kept Peak 622 (2.97, 3.40, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.99, residual support = 65.6: * O T HB3 PHE 60 - HB2 PHE 60 20.000% * 99.7797% (1.00 10.0 10.00 4.00 65.74) = 99.780% kept QE LYS+ 106 - HB2 PHE 60 20.000% * 0.0944% (0.95 1.0 1.00 0.02 0.02) = 0.094% HB2 PHE 97 - HB2 PHE 60 20.000% * 0.0525% (0.53 1.0 1.00 0.02 0.02) = 0.052% HB3 TRP 27 - HB2 PHE 60 20.000% * 0.0486% (0.49 1.0 1.00 0.02 0.02) = 0.049% HB2 ASN 35 - HB2 PHE 60 20.000% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 623 (3.92, 2.97, 40.02 ppm): 6 chemical-shift based assignments, quality = 0.994, support = 4.06, residual support = 64.8: * O T HA PHE 60 - HB3 PHE 60 16.667% * 98.5916% (1.00 10.0 10.00 4.11 65.74) = 98.592% kept QB SER 117 - HB3 PHE 60 16.667% * 1.3102% (0.61 1.0 1.00 0.44 0.02) = 1.310% kept HA2 GLY 51 - HB3 PHE 60 16.667% * 0.0336% (0.34 1.0 1.00 0.02 0.02) = 0.034% HA LYS+ 121 - HB3 PHE 60 16.667% * 0.0274% (0.28 1.0 1.00 0.02 0.64) = 0.027% HB THR 94 - HB3 PHE 60 16.667% * 0.0219% (0.22 1.0 1.00 0.02 0.02) = 0.022% QB SER 48 - HB3 PHE 60 16.667% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 624 (3.40, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.86, residual support = 62.7: * O T HB2 PHE 60 - HB3 PHE 60 50.000% * 95.3494% (1.00 10.0 10.00 4.00 65.74) = 95.349% kept HB2 TRP 87 - HB3 PHE 60 50.000% * 4.6506% (0.99 1.0 1.00 0.98 0.35) = 4.651% kept Peak 625 (2.97, 2.97, 40.02 ppm): 1 diagonal assignment: * HB3 PHE 60 - HB3 PHE 60 (1.00) kept Peak 626 (3.74, 3.74, 54.57 ppm): 1 diagonal assignment: * HA ALA 61 - HA ALA 61 (1.00) kept Peak 627 (1.43, 3.74, 54.57 ppm): 13 chemical-shift based assignments, quality = 0.974, support = 2.06, residual support = 14.3: * O T QB ALA 61 - HA ALA 61 7.692% * 97.3759% (1.00 10.0 10.00 2.11 14.64) = 97.376% kept T QB ALA 110 - HA ALA 61 7.692% * 0.8989% (0.92 1.0 10.00 0.02 0.02) = 0.899% HG12 ILE 19 - HA ALA 61 7.692% * 0.8029% (0.87 1.0 1.00 0.19 0.02) = 0.803% QG LYS+ 66 - HA ALA 61 7.692% * 0.4827% (0.84 1.0 1.00 0.12 0.02) = 0.483% HB3 LEU 67 - HA ALA 61 7.692% * 0.0940% (0.97 1.0 1.00 0.02 0.02) = 0.094% HG LEU 80 - HA ALA 61 7.692% * 0.0921% (0.95 1.0 1.00 0.02 0.02) = 0.092% HG LEU 73 - HA ALA 61 7.692% * 0.0630% (0.65 1.0 1.00 0.02 0.02) = 0.063% HG2 LYS+ 102 - HA ALA 61 7.692% * 0.0512% (0.53 1.0 1.00 0.02 0.02) = 0.051% HB2 LEU 80 - HA ALA 61 7.692% * 0.0437% (0.45 1.0 1.00 0.02 0.02) = 0.044% HD3 LYS+ 121 - HA ALA 61 7.692% * 0.0301% (0.31 1.0 1.00 0.02 0.02) = 0.030% HB3 LYS+ 74 - HA ALA 61 7.692% * 0.0271% (0.28 1.0 1.00 0.02 0.02) = 0.027% HG LEU 40 - HA ALA 61 7.692% * 0.0193% (0.20 1.0 1.00 0.02 0.02) = 0.019% HB3 LEU 115 - HA ALA 61 7.692% * 0.0193% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 628 (3.74, 1.43, 17.92 ppm): 10 chemical-shift based assignments, quality = 0.99, support = 2.09, residual support = 14.5: * O T HA ALA 61 - QB ALA 61 10.000% * 98.9510% (1.00 10.0 10.00 2.11 14.64) = 98.951% kept T HA ALA 61 - QB ALA 110 10.000% * 0.7322% (0.74 1.0 10.00 0.02 0.02) = 0.732% HD2 PRO 68 - QB ALA 61 10.000% * 0.0936% (0.95 1.0 1.00 0.02 0.02) = 0.094% HD2 PRO 68 - QB ALA 110 10.000% * 0.0693% (0.70 1.0 1.00 0.02 0.02) = 0.069% HD3 PRO 58 - QB ALA 61 10.000% * 0.0444% (0.45 1.0 1.00 0.02 0.02) = 0.044% HD3 PRO 58 - QB ALA 110 10.000% * 0.0328% (0.33 1.0 1.00 0.02 0.02) = 0.033% HA VAL 24 - QB ALA 61 10.000% * 0.0220% (0.22 1.0 1.00 0.02 0.02) = 0.022% HA VAL 75 - QB ALA 61 10.000% * 0.0220% (0.22 1.0 1.00 0.02 0.02) = 0.022% HA VAL 24 - QB ALA 110 10.000% * 0.0163% (0.16 1.0 1.00 0.02 0.02) = 0.016% HA VAL 75 - QB ALA 110 10.000% * 0.0163% (0.16 1.0 1.00 0.02 0.02) = 0.016% Peak 629 (1.43, 1.43, 17.92 ppm): 2 diagonal assignments: * QB ALA 61 - QB ALA 61 (1.00) kept QB ALA 110 - QB ALA 110 (0.68) kept Peak 630 (4.22, 4.22, 57.45 ppm): 1 diagonal assignment: * HA ASP- 62 - HA ASP- 62 (1.00) kept Peak 631 (2.65, 4.22, 57.45 ppm): 2 chemical-shift based assignments, quality = 0.999, support = 3.0, residual support = 39.0: * O T HB2 ASP- 62 - HA ASP- 62 50.000% * 99.9434% (1.00 10.0 10.00 3.00 38.98) = 99.943% kept HB2 PRO 52 - HA ASP- 62 50.000% * 0.0566% (0.57 1.0 1.00 0.02 1.77) = 0.057% Peak 632 (2.45, 4.22, 57.45 ppm): 5 chemical-shift based assignments, quality = 0.978, support = 2.99, residual support = 38.9: * O T HB3 ASP- 62 - HA ASP- 62 20.000% * 99.7306% (0.98 10.0 10.00 3.00 38.98) = 99.731% kept HG3 MET 96 - HA ASP- 62 20.000% * 0.0883% (0.87 1.0 1.00 0.02 0.02) = 0.088% HG2 GLU- 36 - HA ASP- 62 20.000% * 0.0658% (0.65 1.0 1.00 0.02 0.02) = 0.066% HB3 ASP- 86 - HA ASP- 62 20.000% * 0.0658% (0.65 1.0 1.00 0.02 0.61) = 0.066% HG2 GLU- 29 - HA ASP- 62 20.000% * 0.0495% (0.49 1.0 1.00 0.02 0.02) = 0.050% Peak 633 (4.22, 2.65, 41.28 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 2.99, residual support = 38.9: * O T HA ASP- 62 - HB2 ASP- 62 25.000% * 99.8236% (1.00 10.0 10.00 3.00 38.98) = 99.824% kept HB THR 26 - HB2 ASP- 62 25.000% * 0.0921% (0.92 1.0 1.00 0.02 0.02) = 0.092% HA SER 117 - HB2 ASP- 62 25.000% * 0.0565% (0.57 1.0 1.00 0.02 0.02) = 0.057% HA SER 82 - HB2 ASP- 62 25.000% * 0.0278% (0.28 1.0 1.00 0.02 0.02) = 0.028% Peak 634 (2.65, 2.65, 41.28 ppm): 1 diagonal assignment: * HB2 ASP- 62 - HB2 ASP- 62 (1.00) kept Peak 635 (2.45, 2.65, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.972, support = 2.95, residual support = 38.2: * O T HB3 ASP- 62 - HB2 ASP- 62 20.000% * 97.8961% (0.98 10.0 10.00 3.00 38.98) = 97.896% kept HB3 ASP- 86 - HB2 ASP- 62 20.000% * 1.9040% (0.65 1.0 1.00 0.59 0.61) = 1.904% kept HG3 MET 96 - HB2 ASP- 62 20.000% * 0.0866% (0.87 1.0 1.00 0.02 0.02) = 0.087% HG2 GLU- 36 - HB2 ASP- 62 20.000% * 0.0646% (0.65 1.0 1.00 0.02 0.02) = 0.065% HG2 GLU- 29 - HB2 ASP- 62 20.000% * 0.0486% (0.49 1.0 1.00 0.02 0.02) = 0.049% Peak 636 (4.22, 2.45, 41.28 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 2.99, residual support = 38.9: * O T HA ASP- 62 - HB3 ASP- 62 25.000% * 99.8236% (0.98 10.0 10.00 3.00 38.98) = 99.824% kept HB THR 26 - HB3 ASP- 62 25.000% * 0.0921% (0.90 1.0 1.00 0.02 0.02) = 0.092% HA SER 117 - HB3 ASP- 62 25.000% * 0.0565% (0.55 1.0 1.00 0.02 0.02) = 0.057% HA SER 82 - HB3 ASP- 62 25.000% * 0.0278% (0.27 1.0 1.00 0.02 0.02) = 0.028% Peak 637 (2.65, 2.45, 41.28 ppm): 2 chemical-shift based assignments, quality = 0.975, support = 2.98, residual support = 38.8: * O T HB2 ASP- 62 - HB3 ASP- 62 50.000% * 99.4370% (0.98 10.0 10.00 3.00 38.98) = 99.437% kept T HB2 PRO 52 - HB3 ASP- 62 50.000% * 0.5630% (0.55 1.0 10.00 0.02 1.77) = 0.563% Peak 638 (2.45, 2.45, 41.28 ppm): 1 diagonal assignment: * HB3 ASP- 62 - HB3 ASP- 62 (0.96) kept Peak 639 (3.50, 3.50, 57.67 ppm): 1 diagonal assignment: * HA LEU 63 - HA LEU 63 (1.00) kept Peak 640 (1.34, 3.50, 57.67 ppm): 13 chemical-shift based assignments, quality = 0.982, support = 6.07, residual support = 185.1: * O T HB2 LEU 63 - HA LEU 63 7.692% * 96.7694% (1.00 10.0 10.00 6.26 191.25) = 96.769% kept HG2 LYS+ 111 - HA LEU 63 7.692% * 1.7632% (0.84 1.0 1.00 0.44 0.02) = 1.763% kept HB3 PRO 93 - HA LEU 63 7.692% * 0.8301% (0.65 1.0 1.00 0.27 0.20) = 0.830% HB3 ASP- 44 - HA LEU 63 7.692% * 0.0949% (0.98 1.0 1.00 0.02 0.02) = 0.095% HB3 LEU 80 - HA LEU 63 7.692% * 0.0949% (0.98 1.0 1.00 0.02 0.31) = 0.095% QB ALA 124 - HA LEU 63 7.692% * 0.0868% (0.90 1.0 1.00 0.02 0.02) = 0.087% HB2 LEU 31 - HA LEU 63 7.692% * 0.0868% (0.90 1.0 1.00 0.02 0.02) = 0.087% HG LEU 98 - HA LEU 63 7.692% * 0.0775% (0.80 1.0 1.00 0.02 0.02) = 0.077% QB ALA 84 - HA LEU 63 7.692% * 0.0665% (0.69 1.0 1.00 0.02 0.11) = 0.066% HG2 LYS+ 99 - HA LEU 63 7.692% * 0.0548% (0.57 1.0 1.00 0.02 0.02) = 0.055% HG2 LYS+ 38 - HA LEU 63 7.692% * 0.0434% (0.45 1.0 1.00 0.02 0.02) = 0.043% QB ALA 88 - HA LEU 63 7.692% * 0.0169% (0.18 1.0 1.00 0.02 0.02) = 0.017% HG3 LYS+ 106 - HA LEU 63 7.692% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 641 (0.88, 3.50, 57.67 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 5.96, residual support = 190.8: * O T HB3 LEU 63 - HA LEU 63 16.667% * 99.7424% (1.00 10.0 10.00 5.98 191.25) = 99.742% kept QG1 VAL 18 - HA LEU 63 16.667% * 0.0685% (0.69 1.0 1.00 0.02 0.02) = 0.069% QG1 VAL 108 - HA LEU 63 16.667% * 0.0645% (0.65 1.0 1.00 0.02 0.12) = 0.065% QG1 VAL 70 - HA LEU 63 16.667% * 0.0565% (0.57 1.0 1.00 0.02 0.02) = 0.056% QD1 LEU 123 - HA LEU 63 16.667% * 0.0340% (0.34 1.0 1.00 0.02 0.02) = 0.034% QD1 LEU 71 - HA LEU 63 16.667% * 0.0340% (0.34 1.0 1.00 0.02 0.02) = 0.034% Peak 642 (1.06, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 0.99, support = 5.69, residual support = 185.8: * O T HG LEU 63 - HA LEU 63 25.000% * 97.1580% (1.00 10.0 10.00 5.84 191.25) = 97.158% kept HG3 LYS+ 112 - HA LEU 63 25.000% * 2.4101% (0.76 1.0 1.00 0.65 0.16) = 2.410% kept QG2 VAL 24 - HA LEU 63 25.000% * 0.4169% (0.97 1.0 1.00 0.09 1.90) = 0.417% QG1 VAL 107 - HA LEU 63 25.000% * 0.0150% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 643 (0.58, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.854, support = 4.87, residual support = 165.6: * T QD1 LEU 63 - HA LEU 63 14.286% * 54.9808% (1.00 10.00 5.58 191.25) = 54.981% kept T QD2 LEU 63 - HA LEU 63 14.286% * 31.1276% (0.57 10.00 5.61 191.25) = 31.128% kept T QD1 LEU 73 - HA LEU 63 14.286% * 12.8252% (1.00 10.00 0.47 7.19) = 12.825% kept QD2 LEU 80 - HA LEU 63 14.286% * 0.6995% (0.80 1.00 0.32 0.31) = 0.699% T QD1 LEU 104 - HA LEU 63 14.286% * 0.3113% (0.57 10.00 0.02 0.25) = 0.311% QD2 LEU 115 - HA LEU 63 14.286% * 0.0459% (0.84 1.00 0.02 0.02) = 0.046% QG1 VAL 83 - HA LEU 63 14.286% * 0.0096% (0.18 1.00 0.02 0.02) = 0.010% Peak 644 (0.57, 3.50, 57.67 ppm): 8 chemical-shift based assignments, quality = 0.815, support = 5.16, residual support = 175.4: * T QD2 LEU 63 - HA LEU 63 12.500% * 58.3758% (1.00 10.00 5.61 191.25) = 58.376% kept T QD1 LEU 63 - HA LEU 63 12.500% * 33.0497% (0.57 10.00 5.58 191.25) = 33.050% kept T QD1 LEU 73 - HA LEU 63 12.500% * 7.7094% (0.57 10.00 0.47 7.19) = 7.709% kept QG2 VAL 41 - HA LEU 63 12.500% * 0.5960% (0.61 1.00 0.34 0.02) = 0.596% QD2 LEU 80 - HA LEU 63 12.500% * 0.2065% (0.22 1.00 0.32 0.31) = 0.206% QD2 LEU 98 - HA LEU 63 12.500% * 0.0240% (0.41 1.00 0.02 0.02) = 0.024% QD1 LEU 80 - HA LEU 63 12.500% * 0.0240% (0.41 1.00 0.02 0.31) = 0.024% QD2 LEU 115 - HA LEU 63 12.500% * 0.0146% (0.25 1.00 0.02 0.02) = 0.015% Peak 645 (3.50, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 0.953, support = 5.16, residual support = 153.7: * O T HA LEU 63 - HB2 LEU 63 33.333% * 80.3080% (1.00 10.0 10.00 6.26 191.25) = 80.308% kept T HB2 HIS 22 - HB2 LEU 63 33.333% * 19.6619% (0.76 1.0 10.00 0.64 0.52) = 19.662% kept HA2 GLY 101 - HB2 LEU 63 33.333% * 0.0301% (0.38 1.0 1.00 0.02 0.02) = 0.030% Peak 646 (1.34, 1.34, 41.55 ppm): 1 diagonal assignment: * HB2 LEU 63 - HB2 LEU 63 (1.00) kept Peak 647 (0.88, 1.34, 41.55 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 6.28, residual support = 190.8: * O T HB3 LEU 63 - HB2 LEU 63 16.667% * 99.7424% (1.00 10.0 10.00 6.30 191.25) = 99.742% kept QG1 VAL 18 - HB2 LEU 63 16.667% * 0.0685% (0.69 1.0 1.00 0.02 0.02) = 0.069% QG1 VAL 108 - HB2 LEU 63 16.667% * 0.0645% (0.65 1.0 1.00 0.02 0.12) = 0.065% QG1 VAL 70 - HB2 LEU 63 16.667% * 0.0565% (0.57 1.0 1.00 0.02 0.02) = 0.056% QD1 LEU 123 - HB2 LEU 63 16.667% * 0.0340% (0.34 1.0 1.00 0.02 0.02) = 0.034% QD1 LEU 71 - HB2 LEU 63 16.667% * 0.0340% (0.34 1.0 1.00 0.02 0.02) = 0.034% Peak 648 (1.06, 1.34, 41.55 ppm): 4 chemical-shift based assignments, quality = 0.99, support = 6.13, residual support = 185.7: * O T HG LEU 63 - HB2 LEU 63 25.000% * 97.0949% (1.00 10.0 10.00 6.30 191.25) = 97.095% kept HG3 LYS+ 112 - HB2 LEU 63 25.000% * 2.5377% (0.76 1.0 1.00 0.68 0.16) = 2.538% kept QG2 VAL 24 - HB2 LEU 63 25.000% * 0.3524% (0.97 1.0 1.00 0.08 1.90) = 0.352% QG1 VAL 107 - HB2 LEU 63 25.000% * 0.0150% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 649 (0.58, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.898, support = 4.43, residual support = 123.4: * O T QD1 LEU 63 - HB2 LEU 63 14.286% * 40.3202% (1.00 10.0 10.00 5.97 191.25) = 40.320% kept T QD1 LEU 73 - HB2 LEU 63 14.286% * 36.5511% (1.00 1.0 10.00 1.81 7.19) = 36.551% kept O T QD2 LEU 63 - HB2 LEU 63 14.286% * 22.8274% (0.57 10.0 10.00 5.97 191.25) = 22.827% kept T QD1 LEU 104 - HB2 LEU 63 14.286% * 0.2283% (0.57 1.0 10.00 0.02 0.25) = 0.228% QD2 LEU 115 - HB2 LEU 63 14.286% * 0.0337% (0.84 1.0 1.00 0.02 0.02) = 0.034% QD2 LEU 80 - HB2 LEU 63 14.286% * 0.0323% (0.80 1.0 1.00 0.02 0.31) = 0.032% QG1 VAL 83 - HB2 LEU 63 14.286% * 0.0071% (0.18 1.0 1.00 0.02 0.02) = 0.007% Peak 650 (0.57, 1.34, 41.55 ppm): 8 chemical-shift based assignments, quality = 0.774, support = 4.94, residual support = 145.7: * O T QD2 LEU 63 - HB2 LEU 63 12.500% * 48.0472% (1.00 10.0 10.00 5.97 191.25) = 48.047% kept O T QD1 LEU 63 - HB2 LEU 63 12.500% * 27.2021% (0.57 10.0 10.00 5.97 191.25) = 27.202% kept T QD1 LEU 73 - HB2 LEU 63 12.500% * 24.6593% (0.57 1.0 10.00 1.81 7.19) = 24.659% kept QG2 VAL 41 - HB2 LEU 63 12.500% * 0.0291% (0.61 1.0 1.00 0.02 0.02) = 0.029% QD2 LEU 98 - HB2 LEU 63 12.500% * 0.0198% (0.41 1.0 1.00 0.02 0.02) = 0.020% QD1 LEU 80 - HB2 LEU 63 12.500% * 0.0198% (0.41 1.0 1.00 0.02 0.31) = 0.020% QD2 LEU 115 - HB2 LEU 63 12.500% * 0.0120% (0.25 1.0 1.00 0.02 0.02) = 0.012% QD2 LEU 80 - HB2 LEU 63 12.500% * 0.0107% (0.22 1.0 1.00 0.02 0.31) = 0.011% Peak 651 (3.50, 0.88, 41.55 ppm): 3 chemical-shift based assignments, quality = 0.994, support = 5.84, residual support = 186.2: * O T HA LEU 63 - HB3 LEU 63 33.333% * 97.3702% (1.00 10.0 10.00 5.98 191.25) = 97.370% kept HB2 HIS 22 - HB3 LEU 63 33.333% * 2.5933% (0.76 1.0 1.00 0.70 0.52) = 2.593% kept HA2 GLY 101 - HB3 LEU 63 33.333% * 0.0365% (0.38 1.0 1.00 0.02 0.02) = 0.037% Peak 652 (1.34, 0.88, 41.55 ppm): 13 chemical-shift based assignments, quality = 0.99, support = 6.15, residual support = 186.5: * O T HB2 LEU 63 - HB3 LEU 63 7.692% * 97.5306% (1.00 10.0 10.00 6.30 191.25) = 97.531% kept HG2 LYS+ 111 - HB3 LEU 63 7.692% * 1.7640% (0.84 1.0 1.00 0.43 0.02) = 1.764% kept HB3 ASP- 44 - HB3 LEU 63 7.692% * 0.0956% (0.98 1.0 1.00 0.02 0.02) = 0.096% HB3 LEU 80 - HB3 LEU 63 7.692% * 0.0956% (0.98 1.0 1.00 0.02 0.31) = 0.096% QB ALA 124 - HB3 LEU 63 7.692% * 0.0875% (0.90 1.0 1.00 0.02 0.02) = 0.087% HB2 LEU 31 - HB3 LEU 63 7.692% * 0.0875% (0.90 1.0 1.00 0.02 0.02) = 0.087% HG LEU 98 - HB3 LEU 63 7.692% * 0.0781% (0.80 1.0 1.00 0.02 0.02) = 0.078% QB ALA 84 - HB3 LEU 63 7.692% * 0.0670% (0.69 1.0 1.00 0.02 0.11) = 0.067% HB3 PRO 93 - HB3 LEU 63 7.692% * 0.0631% (0.65 1.0 1.00 0.02 0.20) = 0.063% HG2 LYS+ 99 - HB3 LEU 63 7.692% * 0.0552% (0.57 1.0 1.00 0.02 0.02) = 0.055% HG2 LYS+ 38 - HB3 LEU 63 7.692% * 0.0437% (0.45 1.0 1.00 0.02 0.02) = 0.044% QB ALA 88 - HB3 LEU 63 7.692% * 0.0171% (0.18 1.0 1.00 0.02 0.02) = 0.017% HG3 LYS+ 106 - HB3 LEU 63 7.692% * 0.0150% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 653 (0.88, 0.88, 41.55 ppm): 1 diagonal assignment: * HB3 LEU 63 - HB3 LEU 63 (1.00) kept Peak 654 (1.06, 0.88, 41.55 ppm): 4 chemical-shift based assignments, quality = 0.992, support = 5.85, residual support = 185.7: * O T HG LEU 63 - HB3 LEU 63 25.000% * 97.0936% (1.00 10.0 10.00 6.00 191.25) = 97.094% kept HG3 LYS+ 112 - HB3 LEU 63 25.000% * 2.7977% (0.76 1.0 1.00 0.75 0.16) = 2.798% kept QG2 VAL 24 - HB3 LEU 63 25.000% * 0.0937% (0.97 1.0 1.00 0.02 1.90) = 0.094% QG1 VAL 107 - HB3 LEU 63 25.000% * 0.0150% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 655 (0.58, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.902, support = 4.5, residual support = 119.2: T QD1 LEU 73 - HB3 LEU 63 14.286% * 38.8557% (1.00 1.0 10.00 2.49 7.19) = 38.856% kept * O T QD1 LEU 63 - HB3 LEU 63 14.286% * 38.8557% (1.00 10.0 10.00 5.78 191.25) = 38.856% kept O T QD2 LEU 63 - HB3 LEU 63 14.286% * 21.9983% (0.57 10.0 10.00 5.85 191.25) = 21.998% kept T QD1 LEU 104 - HB3 LEU 63 14.286% * 0.2200% (0.57 1.0 10.00 0.02 0.25) = 0.220% QD2 LEU 115 - HB3 LEU 63 14.286% * 0.0325% (0.84 1.0 1.00 0.02 0.02) = 0.032% QD2 LEU 80 - HB3 LEU 63 14.286% * 0.0311% (0.80 1.0 1.00 0.02 0.31) = 0.031% QG1 VAL 83 - HB3 LEU 63 14.286% * 0.0068% (0.18 1.0 1.00 0.02 0.02) = 0.007% Peak 656 (0.57, 0.88, 41.55 ppm): 8 chemical-shift based assignments, quality = 0.769, support = 4.93, residual support = 142.3: * O T QD2 LEU 63 - HB3 LEU 63 12.500% * 46.8558% (1.00 10.0 10.00 5.85 191.25) = 46.856% kept T QD1 LEU 73 - HB3 LEU 63 12.500% * 26.5276% (0.57 1.0 10.00 2.49 7.19) = 26.528% kept O T QD1 LEU 63 - HB3 LEU 63 12.500% * 26.5276% (0.57 10.0 10.00 5.78 191.25) = 26.528% kept QG2 VAL 41 - HB3 LEU 63 12.500% * 0.0284% (0.61 1.0 1.00 0.02 0.02) = 0.028% QD2 LEU 98 - HB3 LEU 63 12.500% * 0.0193% (0.41 1.0 1.00 0.02 0.02) = 0.019% QD1 LEU 80 - HB3 LEU 63 12.500% * 0.0193% (0.41 1.0 1.00 0.02 0.31) = 0.019% QD2 LEU 115 - HB3 LEU 63 12.500% * 0.0117% (0.25 1.0 1.00 0.02 0.02) = 0.012% QD2 LEU 80 - HB3 LEU 63 12.500% * 0.0104% (0.22 1.0 1.00 0.02 0.31) = 0.010% Peak 657 (3.50, 1.06, 26.21 ppm): 3 chemical-shift based assignments, quality = 0.994, support = 5.71, residual support = 186.6: * O T HA LEU 63 - HG LEU 63 33.333% * 97.5776% (1.00 10.0 10.00 5.84 191.25) = 97.578% kept HB2 HIS 22 - HG LEU 63 33.333% * 2.3858% (0.76 1.0 1.00 0.64 0.52) = 2.386% kept HA2 GLY 101 - HG LEU 63 33.333% * 0.0366% (0.38 1.0 1.00 0.02 0.02) = 0.037% Peak 658 (1.34, 1.06, 26.21 ppm): 13 chemical-shift based assignments, quality = 0.99, support = 6.16, residual support = 187.0: * O T HB2 LEU 63 - HG LEU 63 7.692% * 97.7547% (1.00 10.0 10.00 6.30 191.25) = 97.755% kept HG2 LYS+ 111 - HG LEU 63 7.692% * 1.5383% (0.84 1.0 1.00 0.38 0.02) = 1.538% kept HB3 ASP- 44 - HG LEU 63 7.692% * 0.0958% (0.98 1.0 1.00 0.02 0.02) = 0.096% HB3 LEU 80 - HG LEU 63 7.692% * 0.0958% (0.98 1.0 1.00 0.02 0.31) = 0.096% QB ALA 124 - HG LEU 63 7.692% * 0.0877% (0.90 1.0 1.00 0.02 0.02) = 0.088% HB2 LEU 31 - HG LEU 63 7.692% * 0.0877% (0.90 1.0 1.00 0.02 0.02) = 0.088% HG LEU 98 - HG LEU 63 7.692% * 0.0783% (0.80 1.0 1.00 0.02 0.02) = 0.078% QB ALA 84 - HG LEU 63 7.692% * 0.0671% (0.69 1.0 1.00 0.02 0.11) = 0.067% HB3 PRO 93 - HG LEU 63 7.692% * 0.0632% (0.65 1.0 1.00 0.02 0.20) = 0.063% HG2 LYS+ 99 - HG LEU 63 7.692% * 0.0553% (0.57 1.0 1.00 0.02 0.02) = 0.055% HG2 LYS+ 38 - HG LEU 63 7.692% * 0.0438% (0.45 1.0 1.00 0.02 0.02) = 0.044% QB ALA 88 - HG LEU 63 7.692% * 0.0171% (0.18 1.0 1.00 0.02 0.02) = 0.017% HG3 LYS+ 106 - HG LEU 63 7.692% * 0.0151% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 659 (0.88, 1.06, 26.21 ppm): 6 chemical-shift based assignments, quality = 0.992, support = 5.89, residual support = 187.5: * O T HB3 LEU 63 - HG LEU 63 16.667% * 98.0580% (1.00 10.0 10.00 6.00 191.25) = 98.058% kept QG1 VAL 108 - HG LEU 63 16.667% * 1.7522% (0.65 1.0 1.00 0.55 0.12) = 1.752% kept QG1 VAL 18 - HG LEU 63 16.667% * 0.0674% (0.69 1.0 1.00 0.02 0.02) = 0.067% QG1 VAL 70 - HG LEU 63 16.667% * 0.0555% (0.57 1.0 1.00 0.02 0.02) = 0.056% QD1 LEU 123 - HG LEU 63 16.667% * 0.0334% (0.34 1.0 1.00 0.02 0.02) = 0.033% QD1 LEU 71 - HG LEU 63 16.667% * 0.0334% (0.34 1.0 1.00 0.02 0.02) = 0.033% Peak 660 (1.06, 1.06, 26.21 ppm): 1 diagonal assignment: * HG LEU 63 - HG LEU 63 (1.00) kept Peak 661 (0.58, 1.06, 26.21 ppm): 7 chemical-shift based assignments, quality = 0.879, support = 4.3, residual support = 143.7: * O T QD1 LEU 63 - HG LEU 63 14.286% * 47.3543% (1.00 10.0 10.00 5.48 191.25) = 47.354% kept O T QD2 LEU 63 - HG LEU 63 14.286% * 26.8098% (0.57 10.0 10.00 5.36 191.25) = 26.810% kept T QD1 LEU 73 - HG LEU 63 14.286% * 25.4074% (1.00 1.0 10.00 1.07 7.19) = 25.407% kept T QD1 LEU 104 - HG LEU 63 14.286% * 0.2681% (0.57 1.0 10.00 0.02 0.25) = 0.268% T QG1 VAL 83 - HG LEU 63 14.286% * 0.0829% (0.18 1.0 10.00 0.02 0.02) = 0.083% QD2 LEU 115 - HG LEU 63 14.286% * 0.0396% (0.84 1.0 1.00 0.02 0.02) = 0.040% QD2 LEU 80 - HG LEU 63 14.286% * 0.0379% (0.80 1.0 1.00 0.02 0.31) = 0.038% Peak 662 (0.57, 1.06, 26.21 ppm): 8 chemical-shift based assignments, quality = 0.797, support = 4.7, residual support = 161.2: * O T QD2 LEU 63 - HG LEU 63 12.500% * 53.4240% (1.00 10.0 10.00 5.36 191.25) = 53.424% kept O T QD1 LEU 63 - HG LEU 63 12.500% * 30.2462% (0.57 10.0 10.00 5.48 191.25) = 30.246% kept T QD1 LEU 73 - HG LEU 63 12.500% * 16.2283% (0.57 1.0 10.00 1.07 7.19) = 16.228% kept QG2 VAL 41 - HG LEU 63 12.500% * 0.0324% (0.61 1.0 1.00 0.02 0.02) = 0.032% QD2 LEU 98 - HG LEU 63 12.500% * 0.0220% (0.41 1.0 1.00 0.02 0.02) = 0.022% QD1 LEU 80 - HG LEU 63 12.500% * 0.0220% (0.41 1.0 1.00 0.02 0.31) = 0.022% QD2 LEU 115 - HG LEU 63 12.500% * 0.0133% (0.25 1.0 1.00 0.02 0.02) = 0.013% QD2 LEU 80 - HG LEU 63 12.500% * 0.0119% (0.22 1.0 1.00 0.02 0.31) = 0.012% Peak 663 (3.50, 0.58, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.979, support = 4.43, residual support = 148.5: * T HA LEU 63 - QD1 LEU 63 11.111% * 76.9725% (1.00 10.00 5.58 191.25) = 76.973% kept T HA LEU 63 - QD1 LEU 73 11.111% * 17.9551% (1.00 10.00 0.47 7.19) = 17.955% kept HB2 HIS 22 - QD1 LEU 63 11.111% * 3.8802% (0.76 1.00 1.32 0.52) = 3.880% kept HB2 HIS 22 - QD1 LEU 73 11.111% * 0.9244% (0.76 1.00 0.31 0.02) = 0.924% T HA LEU 63 - QD1 LEU 104 11.111% * 0.1884% (0.24 10.00 0.02 0.25) = 0.188% HA2 GLY 101 - QD1 LEU 73 11.111% * 0.0289% (0.38 1.00 0.02 0.02) = 0.029% HA2 GLY 101 - QD1 LEU 63 11.111% * 0.0289% (0.38 1.00 0.02 0.02) = 0.029% HB2 HIS 22 - QD1 LEU 104 11.111% * 0.0144% (0.19 1.00 0.02 0.02) = 0.014% HA2 GLY 101 - QD1 LEU 104 11.111% * 0.0071% (0.09 1.00 0.02 0.02) = 0.007% Peak 664 (1.34, 0.58, 26.34 ppm): 39 chemical-shift based assignments, quality = 0.975, support = 3.4, residual support = 86.8: * O T HB2 LEU 63 - QD1 LEU 63 2.564% * 43.8626% (1.00 10.0 10.00 5.97 191.25) = 43.863% kept T HB2 LEU 63 - QD1 LEU 73 2.564% * 39.7623% (1.00 1.0 10.00 1.81 7.19) = 39.762% kept T HB3 LEU 80 - QD1 LEU 63 2.564% * 9.7275% (0.98 1.0 10.00 0.45 0.31) = 9.728% kept T HB3 LEU 80 - QD1 LEU 73 2.564% * 2.2361% (0.98 1.0 10.00 0.10 0.02) = 2.236% kept HB2 LEU 31 - QD1 LEU 73 2.564% * 1.1962% (0.90 1.0 1.00 0.61 0.50) = 1.196% kept HB2 LEU 31 - QD1 LEU 63 2.564% * 1.1583% (0.90 1.0 1.00 0.59 0.02) = 1.158% kept HG LEU 98 - QD1 LEU 73 2.564% * 0.7186% (0.80 1.0 1.00 0.41 0.02) = 0.719% HG LEU 98 - QD1 LEU 63 2.564% * 0.5768% (0.80 1.0 1.00 0.33 0.02) = 0.577% T HB2 LEU 63 - QD1 LEU 104 2.564% * 0.1074% (0.24 1.0 10.00 0.02 0.25) = 0.107% T HB3 LEU 80 - QD1 LEU 104 2.564% * 0.1052% (0.24 1.0 10.00 0.02 0.02) = 0.105% HB3 ASP- 44 - QD1 LEU 63 2.564% * 0.0430% (0.98 1.0 1.00 0.02 0.02) = 0.043% HB3 ASP- 44 - QD1 LEU 73 2.564% * 0.0430% (0.98 1.0 1.00 0.02 3.13) = 0.043% QB ALA 124 - QD1 LEU 73 2.564% * 0.0393% (0.90 1.0 1.00 0.02 0.02) = 0.039% QB ALA 124 - QD1 LEU 63 2.564% * 0.0393% (0.90 1.0 1.00 0.02 0.02) = 0.039% HG2 LYS+ 111 - QD1 LEU 73 2.564% * 0.0366% (0.84 1.0 1.00 0.02 0.15) = 0.037% HG2 LYS+ 111 - QD1 LEU 63 2.564% * 0.0366% (0.84 1.0 1.00 0.02 0.02) = 0.037% QB ALA 84 - QD1 LEU 63 2.564% * 0.0301% (0.69 1.0 1.00 0.02 0.11) = 0.030% QB ALA 84 - QD1 LEU 73 2.564% * 0.0301% (0.69 1.0 1.00 0.02 0.02) = 0.030% HB3 PRO 93 - QD1 LEU 63 2.564% * 0.0284% (0.65 1.0 1.00 0.02 0.20) = 0.028% HB3 PRO 93 - QD1 LEU 73 2.564% * 0.0284% (0.65 1.0 1.00 0.02 0.02) = 0.028% HG2 LYS+ 99 - QD1 LEU 63 2.564% * 0.0248% (0.57 1.0 1.00 0.02 0.02) = 0.025% HG2 LYS+ 99 - QD1 LEU 73 2.564% * 0.0248% (0.57 1.0 1.00 0.02 0.02) = 0.025% HG2 LYS+ 38 - QD1 LEU 63 2.564% * 0.0197% (0.45 1.0 1.00 0.02 0.02) = 0.020% HG2 LYS+ 38 - QD1 LEU 73 2.564% * 0.0197% (0.45 1.0 1.00 0.02 0.02) = 0.020% HB3 ASP- 44 - QD1 LEU 104 2.564% * 0.0105% (0.24 1.0 1.00 0.02 0.02) = 0.011% QB ALA 124 - QD1 LEU 104 2.564% * 0.0096% (0.22 1.0 1.00 0.02 0.02) = 0.010% HB2 LEU 31 - QD1 LEU 104 2.564% * 0.0096% (0.22 1.0 1.00 0.02 0.29) = 0.010% HG2 LYS+ 111 - QD1 LEU 104 2.564% * 0.0090% (0.20 1.0 1.00 0.02 0.02) = 0.009% HG LEU 98 - QD1 LEU 104 2.564% * 0.0086% (0.20 1.0 1.00 0.02 11.45) = 0.009% QB ALA 88 - QD1 LEU 73 2.564% * 0.0077% (0.18 1.0 1.00 0.02 0.02) = 0.008% QB ALA 88 - QD1 LEU 63 2.564% * 0.0077% (0.18 1.0 1.00 0.02 0.02) = 0.008% QB ALA 84 - QD1 LEU 104 2.564% * 0.0074% (0.17 1.0 1.00 0.02 0.02) = 0.007% HB3 PRO 93 - QD1 LEU 104 2.564% * 0.0069% (0.16 1.0 1.00 0.02 0.02) = 0.007% HG3 LYS+ 106 - QD1 LEU 73 2.564% * 0.0068% (0.15 1.0 1.00 0.02 0.39) = 0.007% HG3 LYS+ 106 - QD1 LEU 63 2.564% * 0.0068% (0.15 1.0 1.00 0.02 0.02) = 0.007% HG2 LYS+ 99 - QD1 LEU 104 2.564% * 0.0061% (0.14 1.0 1.00 0.02 9.37) = 0.006% HG2 LYS+ 38 - QD1 LEU 104 2.564% * 0.0048% (0.11 1.0 1.00 0.02 0.02) = 0.005% QB ALA 88 - QD1 LEU 104 2.564% * 0.0019% (0.04 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 106 - QD1 LEU 104 2.564% * 0.0017% (0.04 1.0 1.00 0.02 1.38) = 0.002% Peak 665 (0.88, 0.58, 26.34 ppm): 18 chemical-shift based assignments, quality = 0.982, support = 4.01, residual support = 95.1: * O T HB3 LEU 63 - QD1 LEU 63 5.556% * 47.8912% (1.00 10.0 10.00 5.78 191.25) = 47.891% kept T HB3 LEU 63 - QD1 LEU 73 5.556% * 47.8912% (1.00 1.0 10.00 2.49 7.19) = 47.891% kept QG1 VAL 108 - QD1 LEU 73 5.556% * 2.3680% (0.65 1.0 1.00 1.53 1.30) = 2.368% kept QG1 VAL 18 - QD1 LEU 73 5.556% * 1.2677% (0.69 1.0 1.00 0.77 0.20) = 1.268% kept QG1 VAL 108 - QD1 LEU 63 5.556% * 0.2819% (0.65 1.0 1.00 0.18 0.12) = 0.282% T HB3 LEU 63 - QD1 LEU 104 5.556% * 0.1172% (0.24 1.0 10.00 0.02 0.25) = 0.117% QG1 VAL 18 - QD1 LEU 63 5.556% * 0.0329% (0.69 1.0 1.00 0.02 0.02) = 0.033% QG1 VAL 70 - QD1 LEU 73 5.556% * 0.0271% (0.57 1.0 1.00 0.02 2.53) = 0.027% QG1 VAL 70 - QD1 LEU 63 5.556% * 0.0271% (0.57 1.0 1.00 0.02 0.02) = 0.027% QD1 LEU 123 - QD1 LEU 63 5.556% * 0.0163% (0.34 1.0 1.00 0.02 0.02) = 0.016% QD1 LEU 71 - QD1 LEU 73 5.556% * 0.0163% (0.34 1.0 1.00 0.02 2.82) = 0.016% QD1 LEU 123 - QD1 LEU 73 5.556% * 0.0163% (0.34 1.0 1.00 0.02 0.02) = 0.016% QD1 LEU 71 - QD1 LEU 63 5.556% * 0.0163% (0.34 1.0 1.00 0.02 0.02) = 0.016% QG1 VAL 18 - QD1 LEU 104 5.556% * 0.0081% (0.17 1.0 1.00 0.02 0.02) = 0.008% QG1 VAL 108 - QD1 LEU 104 5.556% * 0.0076% (0.16 1.0 1.00 0.02 0.02) = 0.008% QG1 VAL 70 - QD1 LEU 104 5.556% * 0.0066% (0.14 1.0 1.00 0.02 0.02) = 0.007% QD1 LEU 123 - QD1 LEU 104 5.556% * 0.0040% (0.08 1.0 1.00 0.02 0.02) = 0.004% QD1 LEU 71 - QD1 LEU 104 5.556% * 0.0040% (0.08 1.0 1.00 0.02 0.02) = 0.004% Peak 666 (1.06, 0.58, 26.34 ppm): 12 chemical-shift based assignments, quality = 0.953, support = 2.78, residual support = 80.7: * O T HG LEU 63 - QD1 LEU 63 8.333% * 41.1693% (1.00 10.0 10.00 5.48 191.25) = 41.169% kept T HG LEU 63 - QD1 LEU 73 8.333% * 22.0890% (1.00 1.0 10.00 1.07 7.19) = 22.089% kept T QG2 VAL 24 - QD1 LEU 63 8.333% * 19.1140% (0.97 1.0 10.00 0.96 1.90) = 19.114% kept T QG2 VAL 24 - QD1 LEU 73 8.333% * 13.3605% (0.97 1.0 10.00 0.67 0.34) = 13.360% kept T QG1 VAL 107 - QD1 LEU 63 8.333% * 1.4235% (0.15 1.0 10.00 0.45 0.02) = 1.424% kept T QG1 VAL 107 - QD1 LEU 73 8.333% * 1.4235% (0.15 1.0 10.00 0.45 0.02) = 1.424% kept T QG2 VAL 24 - QD1 LEU 104 8.333% * 1.2332% (0.24 1.0 10.00 0.25 0.02) = 1.233% kept T HG LEU 63 - QD1 LEU 104 8.333% * 0.1008% (0.24 1.0 10.00 0.02 0.25) = 0.101% HG3 LYS+ 112 - QD1 LEU 73 8.333% * 0.0315% (0.76 1.0 1.00 0.02 1.98) = 0.031% HG3 LYS+ 112 - QD1 LEU 63 8.333% * 0.0315% (0.76 1.0 1.00 0.02 0.16) = 0.031% T QG1 VAL 107 - QD1 LEU 104 8.333% * 0.0155% (0.04 1.0 10.00 0.02 0.02) = 0.016% HG3 LYS+ 112 - QD1 LEU 104 8.333% * 0.0077% (0.19 1.0 1.00 0.02 0.02) = 0.008% Peak 667 (0.58, 0.58, 26.34 ppm): 3 diagonal assignments: QD1 LEU 73 - QD1 LEU 73 (1.00) kept * QD1 LEU 63 - QD1 LEU 63 (1.00) kept QD1 LEU 104 - QD1 LEU 104 (0.14) kept Peak 668 (0.57, 0.58, 26.34 ppm): 2 diagonal assignments: QD1 LEU 73 - QD1 LEU 73 (0.57) kept QD1 LEU 63 - QD1 LEU 63 (0.57) kept Reference assignment not found: QD2 LEU 63 - QD1 LEU 63 Peak 669 (3.50, 0.57, 23.00 ppm): 3 chemical-shift based assignments, quality = 0.988, support = 5.4, residual support = 181.5: * T HA LEU 63 - QD2 LEU 63 33.333% * 94.8890% (1.00 10.00 5.61 191.25) = 94.889% kept HB2 HIS 22 - QD2 LEU 63 33.333% * 5.0754% (0.76 1.00 1.40 0.52) = 5.075% kept HA2 GLY 101 - QD2 LEU 63 33.333% * 0.0356% (0.38 1.00 0.02 0.02) = 0.036% Peak 670 (1.34, 0.57, 23.00 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 5.06, residual support = 160.2: * O T HB2 LEU 63 - QD2 LEU 63 7.692% * 83.7569% (1.00 10.0 10.00 5.97 191.25) = 83.757% kept T HB3 LEU 80 - QD2 LEU 63 7.692% * 15.6495% (0.98 1.0 10.00 0.38 0.31) = 15.649% kept HB3 ASP- 44 - QD2 LEU 63 7.692% * 0.0821% (0.98 1.0 1.00 0.02 0.02) = 0.082% QB ALA 124 - QD2 LEU 63 7.692% * 0.0751% (0.90 1.0 1.00 0.02 0.02) = 0.075% HB2 LEU 31 - QD2 LEU 63 7.692% * 0.0751% (0.90 1.0 1.00 0.02 0.02) = 0.075% HG2 LYS+ 111 - QD2 LEU 63 7.692% * 0.0700% (0.84 1.0 1.00 0.02 0.02) = 0.070% HG LEU 98 - QD2 LEU 63 7.692% * 0.0671% (0.80 1.0 1.00 0.02 0.02) = 0.067% QB ALA 84 - QD2 LEU 63 7.692% * 0.0575% (0.69 1.0 1.00 0.02 0.11) = 0.058% HB3 PRO 93 - QD2 LEU 63 7.692% * 0.0542% (0.65 1.0 1.00 0.02 0.20) = 0.054% HG2 LYS+ 99 - QD2 LEU 63 7.692% * 0.0474% (0.57 1.0 1.00 0.02 0.02) = 0.047% HG2 LYS+ 38 - QD2 LEU 63 7.692% * 0.0376% (0.45 1.0 1.00 0.02 0.02) = 0.038% QB ALA 88 - QD2 LEU 63 7.692% * 0.0147% (0.18 1.0 1.00 0.02 0.02) = 0.015% HG3 LYS+ 106 - QD2 LEU 63 7.692% * 0.0129% (0.15 1.0 1.00 0.02 0.02) = 0.013% Peak 671 (0.88, 0.57, 23.00 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 5.83, residual support = 190.8: * O T HB3 LEU 63 - QD2 LEU 63 16.667% * 99.7424% (1.00 10.0 10.00 5.85 191.25) = 99.742% kept QG1 VAL 18 - QD2 LEU 63 16.667% * 0.0685% (0.69 1.0 1.00 0.02 0.02) = 0.069% QG1 VAL 108 - QD2 LEU 63 16.667% * 0.0645% (0.65 1.0 1.00 0.02 0.12) = 0.065% QG1 VAL 70 - QD2 LEU 63 16.667% * 0.0565% (0.57 1.0 1.00 0.02 0.02) = 0.056% QD1 LEU 123 - QD2 LEU 63 16.667% * 0.0340% (0.34 1.0 1.00 0.02 0.02) = 0.034% QD1 LEU 71 - QD2 LEU 63 16.667% * 0.0340% (0.34 1.0 1.00 0.02 0.02) = 0.034% Peak 672 (1.06, 0.57, 23.00 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 4.27, residual support = 148.4: * O T HG LEU 63 - QD2 LEU 63 25.000% * 77.3708% (1.00 10.0 10.00 5.36 191.25) = 77.371% kept T QG2 VAL 24 - QD2 LEU 63 25.000% * 21.0781% (0.97 1.0 10.00 0.56 1.90) = 21.078% kept T QG1 VAL 107 - QD2 LEU 63 25.000% * 1.4920% (0.15 1.0 10.00 0.25 0.02) = 1.492% kept HG3 LYS+ 112 - QD2 LEU 63 25.000% * 0.0591% (0.76 1.0 1.00 0.02 0.16) = 0.059% Peak 673 (0.58, 0.57, 23.00 ppm): 1 diagonal assignment: QD2 LEU 63 - QD2 LEU 63 (0.57) kept Reference assignment not found: QD1 LEU 63 - QD2 LEU 63 Peak 674 (0.57, 0.57, 23.00 ppm): 1 diagonal assignment: * QD2 LEU 63 - QD2 LEU 63 (1.00) kept Peak 675 (2.84, 2.84, 53.98 ppm): 1 diagonal assignment: * HA ALA 64 - HA ALA 64 (1.00) kept Peak 676 (0.40, 2.84, 53.98 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 19.4: * O T QB ALA 64 - HA ALA 64 50.000% * 99.9825% (1.00 10.0 10.00 2.00 19.44) = 99.982% kept QB ALA 47 - HA ALA 64 50.000% * 0.0175% (0.18 1.0 1.00 0.02 0.02) = 0.018% Peak 677 (2.84, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.829, support = 2.32, residual support = 25.2: * O T HA ALA 64 - QB ALA 64 33.333% * 72.6945% (1.00 10.0 10.00 2.00 19.44) = 72.695% kept T HB2 PHE 72 - QB ALA 64 33.333% * 27.2831% (0.38 1.0 10.00 3.16 40.65) = 27.283% kept HB3 ASN 35 - QB ALA 64 33.333% * 0.0224% (0.31 1.0 1.00 0.02 0.02) = 0.022% Peak 678 (0.40, 0.40, 18.57 ppm): 1 diagonal assignment: * QB ALA 64 - QB ALA 64 (1.00) kept Peak 679 (3.96, 3.96, 58.29 ppm): 2 diagonal assignments: * HA LYS+ 65 - HA LYS+ 65 (0.85) kept HA LYS+ 121 - HA LYS+ 121 (0.06) kept Peak 680 (1.80, 3.96, 58.29 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 5.9, residual support = 102.9: * O T QB LYS+ 65 - HA LYS+ 65 6.250% * 84.8468% (0.92 10.0 10.00 6.20 116.45) = 84.847% kept QB LYS+ 66 - HA LYS+ 65 6.250% * 12.2012% (0.52 1.0 1.00 5.08 32.74) = 12.201% kept HG2 PRO 93 - HA LYS+ 65 6.250% * 2.5399% (0.77 1.0 1.00 0.72 3.74) = 2.540% kept T QB LYS+ 65 - HA LYS+ 121 6.250% * 0.0958% (0.10 1.0 10.00 0.02 0.02) = 0.096% HB2 LEU 71 - HA LYS+ 65 6.250% * 0.0847% (0.92 1.0 1.00 0.02 0.02) = 0.085% QB LYS+ 102 - HA LYS+ 65 6.250% * 0.0832% (0.90 1.0 1.00 0.02 0.02) = 0.083% HB3 GLN 17 - HA LYS+ 65 6.250% * 0.0515% (0.56 1.0 1.00 0.02 0.02) = 0.051% HB VAL 41 - HA LYS+ 65 6.250% * 0.0318% (0.35 1.0 1.00 0.02 0.02) = 0.032% HG12 ILE 103 - HA LYS+ 65 6.250% * 0.0212% (0.23 1.0 1.00 0.02 0.02) = 0.021% HB2 LEU 71 - HA LYS+ 121 6.250% * 0.0096% (0.10 1.0 1.00 0.02 0.02) = 0.010% QB LYS+ 102 - HA LYS+ 121 6.250% * 0.0094% (0.10 1.0 1.00 0.02 0.02) = 0.009% HG2 PRO 93 - HA LYS+ 121 6.250% * 0.0080% (0.09 1.0 1.00 0.02 0.02) = 0.008% HB3 GLN 17 - HA LYS+ 121 6.250% * 0.0058% (0.06 1.0 1.00 0.02 0.02) = 0.006% QB LYS+ 66 - HA LYS+ 121 6.250% * 0.0054% (0.06 1.0 1.00 0.02 0.02) = 0.005% HB VAL 41 - HA LYS+ 121 6.250% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.004% HG12 ILE 103 - HA LYS+ 121 6.250% * 0.0024% (0.03 1.0 1.00 0.02 0.02) = 0.002% Peak 682 (1.50, 3.96, 58.29 ppm): 20 chemical-shift based assignments, quality = 0.753, support = 5.2, residual support = 93.8: * O T HG2 LYS+ 65 - HA LYS+ 65 5.000% * 52.9520% (0.92 10.0 10.00 5.39 116.45) = 52.952% kept T QD LYS+ 66 - HA LYS+ 65 5.000% * 38.4510% (0.67 1.0 10.00 4.65 32.74) = 38.451% kept T HD2 LYS+ 121 - HA LYS+ 121 5.000% * 5.9228% (0.10 1.0 10.00 7.43 263.05) = 5.923% kept O T HB3 LYS+ 121 - HA LYS+ 121 5.000% * 1.4900% (0.03 10.0 10.00 7.71 263.05) = 1.490% kept T HD2 LYS+ 121 - HA LYS+ 65 5.000% * 0.5248% (0.91 1.0 10.00 0.02 0.02) = 0.525% T HB3 LYS+ 121 - HA LYS+ 65 5.000% * 0.1320% (0.23 1.0 10.00 0.02 0.02) = 0.132% QG2 THR 26 - HA LYS+ 121 5.000% * 0.1145% (0.10 1.0 1.00 0.39 0.02) = 0.115% T HD3 LYS+ 74 - HA LYS+ 65 5.000% * 0.0817% (0.14 1.0 10.00 0.02 0.02) = 0.082% T HG2 LYS+ 65 - HA LYS+ 121 5.000% * 0.0598% (0.10 1.0 10.00 0.02 0.02) = 0.060% QG2 THR 26 - HA LYS+ 65 5.000% * 0.0525% (0.91 1.0 1.00 0.02 0.33) = 0.052% HB2 LYS+ 74 - HA LYS+ 65 5.000% * 0.0442% (0.77 1.0 1.00 0.02 0.02) = 0.044% T QD LYS+ 66 - HA LYS+ 121 5.000% * 0.0434% (0.08 1.0 10.00 0.02 0.02) = 0.043% T HD3 LYS+ 74 - HA LYS+ 121 5.000% * 0.0364% (0.02 1.0 10.00 0.08 0.18) = 0.036% HG LEU 104 - HA LYS+ 121 5.000% * 0.0345% (0.03 1.0 1.00 0.46 0.02) = 0.034% HB3 LYS+ 111 - HA LYS+ 121 5.000% * 0.0198% (0.02 1.0 1.00 0.38 0.29) = 0.020% HG LEU 104 - HA LYS+ 65 5.000% * 0.0132% (0.23 1.0 1.00 0.02 0.02) = 0.013% HB3 LEU 40 - HA LYS+ 65 5.000% * 0.0118% (0.21 1.0 1.00 0.02 0.02) = 0.012% HB3 LYS+ 111 - HA LYS+ 65 5.000% * 0.0093% (0.16 1.0 1.00 0.02 0.02) = 0.009% HB2 LYS+ 74 - HA LYS+ 121 5.000% * 0.0050% (0.09 1.0 1.00 0.02 0.18) = 0.005% HB3 LEU 40 - HA LYS+ 121 5.000% * 0.0013% (0.02 1.0 1.00 0.02 0.02) = 0.001% Peak 683 (1.38, 3.96, 58.29 ppm): 28 chemical-shift based assignments, quality = 0.883, support = 4.0, residual support = 97.1: * O T HG3 LYS+ 65 - HA LYS+ 65 3.571% * 79.2336% (0.92 10.0 10.00 4.82 116.45) = 79.234% kept T HG3 LYS+ 33 - HA LYS+ 65 3.571% * 16.5815% (0.91 1.0 10.00 0.42 0.95) = 16.581% kept T HD3 LYS+ 121 - HA LYS+ 121 3.571% * 1.7695% (0.02 1.0 10.00 6.22 263.05) = 1.770% kept T HG3 LYS+ 102 - HA LYS+ 65 3.571% * 0.7766% (0.90 1.0 10.00 0.02 0.02) = 0.777% T HG3 LYS+ 106 - HA LYS+ 65 3.571% * 0.6873% (0.80 1.0 10.00 0.02 0.02) = 0.687% T HD3 LYS+ 121 - HA LYS+ 65 3.571% * 0.1568% (0.18 1.0 10.00 0.02 0.02) = 0.157% T HG3 LYS+ 65 - HA LYS+ 121 3.571% * 0.0894% (0.10 1.0 10.00 0.02 0.02) = 0.089% T HG3 LYS+ 33 - HA LYS+ 121 3.571% * 0.0886% (0.10 1.0 10.00 0.02 0.02) = 0.089% T HG3 LYS+ 102 - HA LYS+ 121 3.571% * 0.0876% (0.10 1.0 10.00 0.02 0.02) = 0.088% HB VAL 42 - HA LYS+ 65 3.571% * 0.0792% (0.92 1.0 1.00 0.02 0.02) = 0.079% HB3 LEU 73 - HA LYS+ 65 3.571% * 0.0785% (0.91 1.0 1.00 0.02 0.02) = 0.079% T HG3 LYS+ 106 - HA LYS+ 121 3.571% * 0.0776% (0.09 1.0 10.00 0.02 0.02) = 0.078% HB2 LYS+ 112 - HA LYS+ 65 3.571% * 0.0750% (0.87 1.0 1.00 0.02 0.02) = 0.075% QB ALA 12 - HA LYS+ 65 3.571% * 0.0575% (0.67 1.0 1.00 0.02 0.02) = 0.058% QB LEU 98 - HA LYS+ 65 3.571% * 0.0355% (0.41 1.0 1.00 0.02 0.02) = 0.036% HB3 PRO 93 - HA LYS+ 65 3.571% * 0.0245% (0.28 1.0 1.00 0.02 3.74) = 0.024% QB ALA 84 - HA LYS+ 65 3.571% * 0.0220% (0.26 1.0 1.00 0.02 0.02) = 0.022% HB3 LYS+ 74 - HA LYS+ 65 3.571% * 0.0176% (0.21 1.0 1.00 0.02 0.02) = 0.018% HG LEU 98 - HA LYS+ 65 3.571% * 0.0157% (0.18 1.0 1.00 0.02 0.02) = 0.016% HB VAL 42 - HA LYS+ 121 3.571% * 0.0089% (0.10 1.0 1.00 0.02 0.02) = 0.009% HB3 LEU 73 - HA LYS+ 121 3.571% * 0.0089% (0.10 1.0 1.00 0.02 0.24) = 0.009% HB2 LYS+ 112 - HA LYS+ 121 3.571% * 0.0085% (0.10 1.0 1.00 0.02 0.51) = 0.008% QB ALA 12 - HA LYS+ 121 3.571% * 0.0065% (0.08 1.0 1.00 0.02 0.02) = 0.006% QB LEU 98 - HA LYS+ 121 3.571% * 0.0040% (0.05 1.0 1.00 0.02 0.02) = 0.004% HB3 PRO 93 - HA LYS+ 121 3.571% * 0.0028% (0.03 1.0 1.00 0.02 0.02) = 0.003% QB ALA 84 - HA LYS+ 121 3.571% * 0.0025% (0.03 1.0 1.00 0.02 0.28) = 0.002% HB3 LYS+ 74 - HA LYS+ 121 3.571% * 0.0020% (0.02 1.0 1.00 0.02 0.18) = 0.002% HG LEU 98 - HA LYS+ 121 3.571% * 0.0018% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 684 (1.66, 3.96, 58.29 ppm): 22 chemical-shift based assignments, quality = 0.728, support = 4.32, residual support = 106.9: * T QD LYS+ 65 - HA LYS+ 65 4.545% * 73.1024% (0.92 1.0 10.00 4.74 116.45) = 73.102% kept T HB2 LEU 123 - HA LYS+ 65 4.545% * 13.9774% (0.31 1.0 10.00 1.12 0.67) = 13.977% kept O T HB2 LYS+ 121 - HA LYS+ 121 4.545% * 8.2314% (0.10 10.0 10.00 8.02 263.05) = 8.231% kept T HB2 LEU 123 - HA LYS+ 121 4.545% * 2.1572% (0.04 1.0 10.00 1.53 1.91) = 2.157% kept T HB2 LYS+ 121 - HA LYS+ 65 4.545% * 0.7294% (0.92 1.0 10.00 0.02 0.02) = 0.729% T QD LYS+ 38 - HA LYS+ 65 4.545% * 0.6748% (0.85 1.0 10.00 0.02 0.02) = 0.675% T QD LYS+ 102 - HA LYS+ 65 4.545% * 0.4139% (0.52 1.0 10.00 0.02 0.02) = 0.414% T HD3 LYS+ 111 - HA LYS+ 65 4.545% * 0.1823% (0.23 1.0 10.00 0.02 0.02) = 0.182% T HD2 LYS+ 111 - HA LYS+ 65 4.545% * 0.1128% (0.14 1.0 10.00 0.02 0.02) = 0.113% T QD LYS+ 65 - HA LYS+ 121 4.545% * 0.0825% (0.10 1.0 10.00 0.02 0.02) = 0.082% T QD LYS+ 38 - HA LYS+ 121 4.545% * 0.0762% (0.10 1.0 10.00 0.02 0.02) = 0.076% HB VAL 83 - HA LYS+ 65 4.545% * 0.0725% (0.91 1.0 1.00 0.02 0.02) = 0.072% T QD LYS+ 102 - HA LYS+ 121 4.545% * 0.0467% (0.06 1.0 10.00 0.02 0.02) = 0.047% HD2 LYS+ 74 - HA LYS+ 65 4.545% * 0.0414% (0.52 1.0 1.00 0.02 0.02) = 0.041% HG3 PRO 93 - HA LYS+ 65 4.545% * 0.0274% (0.35 1.0 1.00 0.02 3.74) = 0.027% T HD3 LYS+ 111 - HA LYS+ 121 4.545% * 0.0206% (0.03 1.0 10.00 0.02 0.29) = 0.021% QB ALA 57 - HA LYS+ 65 4.545% * 0.0203% (0.26 1.0 1.00 0.02 0.02) = 0.020% T HD2 LYS+ 111 - HA LYS+ 121 4.545% * 0.0127% (0.02 1.0 10.00 0.02 0.29) = 0.013% HB VAL 83 - HA LYS+ 121 4.545% * 0.0082% (0.10 1.0 1.00 0.02 0.02) = 0.008% HD2 LYS+ 74 - HA LYS+ 121 4.545% * 0.0047% (0.06 1.0 1.00 0.02 0.18) = 0.005% HG3 PRO 93 - HA LYS+ 121 4.545% * 0.0031% (0.04 1.0 1.00 0.02 0.02) = 0.003% QB ALA 57 - HA LYS+ 121 4.545% * 0.0023% (0.03 1.0 1.00 0.02 0.02) = 0.002% Peak 685 (2.93, 3.96, 58.29 ppm): 12 chemical-shift based assignments, quality = 0.893, support = 4.09, residual support = 95.5: * T QE LYS+ 65 - HA LYS+ 65 8.333% * 81.8699% (0.92 10.00 4.90 116.45) = 81.870% kept T QE LYS+ 33 - HA LYS+ 65 8.333% * 16.5354% (0.83 10.00 0.45 0.95) = 16.535% kept T HB2 ASN 28 - HA LYS+ 65 8.333% * 0.7901% (0.89 10.00 0.02 0.02) = 0.790% T HB2 ASN 35 - HA LYS+ 65 8.333% * 0.4966% (0.56 10.00 0.02 0.02) = 0.497% T QE LYS+ 65 - HA LYS+ 121 8.333% * 0.0924% (0.10 10.00 0.02 0.02) = 0.092% T QE LYS+ 33 - HA LYS+ 121 8.333% * 0.0829% (0.09 10.00 0.02 0.02) = 0.083% HB2 ASP- 86 - HA LYS+ 65 8.333% * 0.0756% (0.85 1.00 0.02 0.02) = 0.076% HB2 ASP- 78 - HA LYS+ 65 8.333% * 0.0307% (0.35 1.00 0.02 0.02) = 0.031% HB2 ASN 28 - HA LYS+ 121 8.333% * 0.0089% (0.10 1.00 0.02 0.02) = 0.009% HB2 ASP- 86 - HA LYS+ 121 8.333% * 0.0085% (0.10 1.00 0.02 0.02) = 0.009% HB2 ASN 35 - HA LYS+ 121 8.333% * 0.0056% (0.06 1.00 0.02 0.02) = 0.006% HB2 ASP- 78 - HA LYS+ 121 8.333% * 0.0035% (0.04 1.00 0.02 0.02) = 0.003% Peak 686 (3.96, 1.80, 33.13 ppm): 12 chemical-shift based assignments, quality = 0.912, support = 6.12, residual support = 115.0: * O T HA LYS+ 65 - QB LYS+ 65 8.333% * 98.7802% (0.92 10.0 10.00 6.20 116.45) = 98.780% kept T HA LYS+ 121 - QB LYS+ 65 8.333% * 0.6058% (0.57 1.0 10.00 0.02 0.02) = 0.606% HA2 GLY 16 - QB LYS+ 65 8.333% * 0.1033% (0.97 1.0 1.00 0.02 0.02) = 0.103% QB SER 85 - QB LYS+ 65 8.333% * 0.1033% (0.97 1.0 1.00 0.02 0.02) = 0.103% HA ALA 120 - QB LYS+ 65 8.333% * 0.1012% (0.95 1.0 1.00 0.02 0.02) = 0.101% QB SER 48 - QB LYS+ 65 8.333% * 0.0818% (0.76 1.0 1.00 0.02 0.02) = 0.082% HB THR 94 - QB LYS+ 65 8.333% * 0.0692% (0.65 1.0 1.00 0.02 0.02) = 0.069% HA2 GLY 51 - QB LYS+ 65 8.333% * 0.0521% (0.49 1.0 1.00 0.02 0.02) = 0.052% HD2 PRO 52 - QB LYS+ 65 8.333% * 0.0365% (0.34 1.0 1.00 0.02 0.02) = 0.037% QB SER 117 - QB LYS+ 65 8.333% * 0.0267% (0.25 1.0 1.00 0.02 0.02) = 0.027% HA GLN 32 - QB LYS+ 65 8.333% * 0.0212% (0.20 1.0 1.00 0.02 0.02) = 0.021% HA ALA 88 - QB LYS+ 65 8.333% * 0.0187% (0.18 1.0 1.00 0.02 0.02) = 0.019% Peak 687 (1.80, 1.80, 33.13 ppm): 1 diagonal assignment: * QB LYS+ 65 - QB LYS+ 65 (1.00) kept Peak 689 (1.50, 1.80, 33.13 ppm): 10 chemical-shift based assignments, quality = 0.88, support = 5.25, residual support = 79.6: * O T HG2 LYS+ 65 - QB LYS+ 65 10.000% * 56.7942% (1.00 10.0 10.00 5.71 116.45) = 56.794% kept T QD LYS+ 66 - QB LYS+ 65 10.000% * 41.2411% (0.73 1.0 10.00 4.85 32.74) = 41.241% kept QG2 THR 26 - QB LYS+ 65 10.000% * 1.2946% (0.99 1.0 1.00 0.46 0.33) = 1.295% kept T HD2 LYS+ 121 - QB LYS+ 65 10.000% * 0.5629% (0.99 1.0 10.00 0.02 0.02) = 0.563% HB2 LYS+ 74 - QB LYS+ 65 10.000% * 0.0474% (0.84 1.0 1.00 0.02 0.02) = 0.047% HB3 LYS+ 121 - QB LYS+ 65 10.000% * 0.0142% (0.25 1.0 1.00 0.02 0.02) = 0.014% HG LEU 104 - QB LYS+ 65 10.000% * 0.0142% (0.25 1.0 1.00 0.02 0.02) = 0.014% HB3 LEU 40 - QB LYS+ 65 10.000% * 0.0126% (0.22 1.0 1.00 0.02 0.02) = 0.013% HB3 LYS+ 111 - QB LYS+ 65 10.000% * 0.0099% (0.18 1.0 1.00 0.02 0.02) = 0.010% HD3 LYS+ 74 - QB LYS+ 65 10.000% * 0.0088% (0.15 1.0 1.00 0.02 0.02) = 0.009% Peak 691 (1.66, 1.80, 33.13 ppm): 11 chemical-shift based assignments, quality = 0.905, support = 4.42, residual support = 100.6: * O T QD LYS+ 65 - QB LYS+ 65 9.091% * 85.9960% (1.00 10.0 10.00 5.04 116.45) = 85.996% kept T HG3 PRO 93 - QB LYS+ 65 9.091% * 12.1032% (0.38 1.0 10.00 0.75 3.74) = 12.103% kept T QD LYS+ 38 - QB LYS+ 65 9.091% * 0.7938% (0.92 1.0 10.00 0.02 0.02) = 0.794% T QD LYS+ 102 - QB LYS+ 65 9.091% * 0.4869% (0.57 1.0 10.00 0.02 0.02) = 0.487% T HD3 LYS+ 111 - QB LYS+ 65 9.091% * 0.2144% (0.25 1.0 10.00 0.02 0.02) = 0.214% T HD2 LYS+ 111 - QB LYS+ 65 9.091% * 0.1327% (0.15 1.0 10.00 0.02 0.02) = 0.133% HB2 LYS+ 121 - QB LYS+ 65 9.091% * 0.0858% (1.00 1.0 1.00 0.02 0.02) = 0.086% HB VAL 83 - QB LYS+ 65 9.091% * 0.0852% (0.99 1.0 1.00 0.02 0.02) = 0.085% HD2 LYS+ 74 - QB LYS+ 65 9.091% * 0.0487% (0.57 1.0 1.00 0.02 0.02) = 0.049% HB2 LEU 123 - QB LYS+ 65 9.091% * 0.0293% (0.34 1.0 1.00 0.02 0.67) = 0.029% QB ALA 57 - QB LYS+ 65 9.091% * 0.0239% (0.28 1.0 1.00 0.02 0.02) = 0.024% Peak 692 (2.93, 1.80, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 4.31, residual support = 94.5: * T QE LYS+ 65 - QB LYS+ 65 16.667% * 80.9981% (1.00 10.00 5.20 116.45) = 80.998% kept T QE LYS+ 33 - QB LYS+ 65 16.667% * 18.7694% (0.90 10.00 0.52 0.95) = 18.769% kept HB2 ASN 28 - QB LYS+ 65 16.667% * 0.0782% (0.97 1.00 0.02 0.02) = 0.078% HB2 ASP- 86 - QB LYS+ 65 16.667% * 0.0748% (0.92 1.00 0.02 0.02) = 0.075% HB2 ASN 35 - QB LYS+ 65 16.667% * 0.0491% (0.61 1.00 0.02 0.02) = 0.049% HB2 ASP- 78 - QB LYS+ 65 16.667% * 0.0304% (0.38 1.00 0.02 0.02) = 0.030% Peak 700 (3.96, 1.50, 25.13 ppm): 12 chemical-shift based assignments, quality = 0.913, support = 5.27, residual support = 114.0: * O T HA LYS+ 65 - HG2 LYS+ 65 8.333% * 97.8884% (0.92 10.0 10.00 5.39 116.45) = 97.888% kept T HA ALA 120 - HG2 LYS+ 65 8.333% * 1.0031% (0.95 1.0 10.00 0.02 0.02) = 1.003% kept T HA LYS+ 121 - HG2 LYS+ 65 8.333% * 0.6004% (0.57 1.0 10.00 0.02 0.02) = 0.600% HA2 GLY 16 - HG2 LYS+ 65 8.333% * 0.1023% (0.97 1.0 1.00 0.02 0.02) = 0.102% QB SER 85 - HG2 LYS+ 65 8.333% * 0.1023% (0.97 1.0 1.00 0.02 0.02) = 0.102% QB SER 48 - HG2 LYS+ 65 8.333% * 0.0810% (0.76 1.0 1.00 0.02 0.02) = 0.081% HB THR 94 - HG2 LYS+ 65 8.333% * 0.0686% (0.65 1.0 1.00 0.02 0.02) = 0.069% HA2 GLY 51 - HG2 LYS+ 65 8.333% * 0.0516% (0.49 1.0 1.00 0.02 0.02) = 0.052% HD2 PRO 52 - HG2 LYS+ 65 8.333% * 0.0362% (0.34 1.0 1.00 0.02 0.02) = 0.036% QB SER 117 - HG2 LYS+ 65 8.333% * 0.0264% (0.25 1.0 1.00 0.02 0.02) = 0.026% HA GLN 32 - HG2 LYS+ 65 8.333% * 0.0210% (0.20 1.0 1.00 0.02 0.02) = 0.021% HA ALA 88 - HG2 LYS+ 65 8.333% * 0.0186% (0.18 1.0 1.00 0.02 0.02) = 0.019% Peak 701 (1.80, 1.50, 25.13 ppm): 8 chemical-shift based assignments, quality = 0.841, support = 4.99, residual support = 84.8: * O T QB LYS+ 65 - HG2 LYS+ 65 12.500% * 62.7472% (1.00 10.0 10.00 5.71 116.45) = 62.747% kept T QB LYS+ 66 - HG2 LYS+ 65 12.500% * 35.5246% (0.57 1.0 10.00 3.95 32.74) = 35.525% kept HG2 PRO 93 - HG2 LYS+ 65 12.500% * 1.5269% (0.84 1.0 1.00 0.58 3.74) = 1.527% kept HB2 LEU 71 - HG2 LYS+ 65 12.500% * 0.0626% (1.00 1.0 1.00 0.02 0.02) = 0.063% QB LYS+ 102 - HG2 LYS+ 65 12.500% * 0.0615% (0.98 1.0 1.00 0.02 0.02) = 0.062% HB3 GLN 17 - HG2 LYS+ 65 12.500% * 0.0381% (0.61 1.0 1.00 0.02 0.02) = 0.038% HB VAL 41 - HG2 LYS+ 65 12.500% * 0.0235% (0.38 1.0 1.00 0.02 0.02) = 0.024% HG12 ILE 103 - HG2 LYS+ 65 12.500% * 0.0156% (0.25 1.0 1.00 0.02 0.02) = 0.016% Peak 703 (1.50, 1.50, 25.13 ppm): 1 diagonal assignment: * HG2 LYS+ 65 - HG2 LYS+ 65 (1.00) kept Peak 705 (1.66, 1.50, 25.13 ppm): 11 chemical-shift based assignments, quality = 0.957, support = 4.22, residual support = 110.9: * O T QD LYS+ 65 - HG2 LYS+ 65 9.091% * 95.2152% (1.00 10.0 10.00 4.42 116.45) = 95.215% kept HG3 PRO 93 - HG2 LYS+ 65 9.091% * 1.3401% (0.38 1.0 1.00 0.75 3.74) = 1.340% kept T HB2 LYS+ 121 - HG2 LYS+ 65 9.091% * 0.9500% (1.00 1.0 10.00 0.02 0.02) = 0.950% T QD LYS+ 38 - HG2 LYS+ 65 9.091% * 0.8789% (0.92 1.0 10.00 0.02 0.02) = 0.879% T QD LYS+ 102 - HG2 LYS+ 65 9.091% * 0.5391% (0.57 1.0 10.00 0.02 0.02) = 0.539% T HD2 LYS+ 74 - HG2 LYS+ 65 9.091% * 0.5391% (0.57 1.0 10.00 0.02 0.02) = 0.539% T HD3 LYS+ 111 - HG2 LYS+ 65 9.091% * 0.2374% (0.25 1.0 10.00 0.02 0.02) = 0.237% T HD2 LYS+ 111 - HG2 LYS+ 65 9.091% * 0.1469% (0.15 1.0 10.00 0.02 0.02) = 0.147% HB VAL 83 - HG2 LYS+ 65 9.091% * 0.0944% (0.99 1.0 1.00 0.02 0.02) = 0.094% HB2 LEU 123 - HG2 LYS+ 65 9.091% * 0.0325% (0.34 1.0 1.00 0.02 0.67) = 0.032% QB ALA 57 - HG2 LYS+ 65 9.091% * 0.0265% (0.28 1.0 1.00 0.02 0.02) = 0.026% Peak 706 (2.93, 1.50, 25.13 ppm): 6 chemical-shift based assignments, quality = 0.971, support = 3.6, residual support = 86.6: * O T QE LYS+ 65 - HG2 LYS+ 65 16.667% * 74.1982% (1.00 10.0 10.00 4.59 116.45) = 74.198% kept T QE LYS+ 33 - HG2 LYS+ 65 16.667% * 25.5889% (0.90 1.0 10.00 0.77 0.95) = 25.589% kept HB2 ASN 28 - HG2 LYS+ 65 16.667% * 0.0716% (0.97 1.0 1.00 0.02 0.02) = 0.072% HB2 ASP- 86 - HG2 LYS+ 65 16.667% * 0.0685% (0.92 1.0 1.00 0.02 0.02) = 0.068% HB2 ASN 35 - HG2 LYS+ 65 16.667% * 0.0450% (0.61 1.0 1.00 0.02 0.02) = 0.045% HB2 ASP- 78 - HG2 LYS+ 65 16.667% * 0.0278% (0.38 1.0 1.00 0.02 0.02) = 0.028% Peak 707 (3.96, 1.66, 29.54 ppm): 60 chemical-shift based assignments, quality = 0.889, support = 4.56, residual support = 112.1: * T HA LYS+ 65 - QD LYS+ 65 1.667% * 96.2666% (0.92 10.00 4.74 116.45) = 96.267% kept T HA LYS+ 121 - QD LYS+ 102 1.667% * 0.8489% (0.14 10.00 0.11 0.02) = 0.849% T HA LYS+ 121 - QD LYS+ 65 1.667% * 0.5904% (0.57 10.00 0.02 0.02) = 0.590% T HA LYS+ 65 - QD LYS+ 102 1.667% * 0.2433% (0.23 10.00 0.02 0.02) = 0.243% T HA LYS+ 65 - HD3 LYS+ 111 1.667% * 0.2383% (0.23 10.00 0.02 0.02) = 0.238% T HA LYS+ 65 - QD LYS+ 38 1.667% * 0.1759% (0.17 10.00 0.02 0.02) = 0.176% T HA LYS+ 65 - HD2 LYS+ 111 1.667% * 0.1475% (0.14 10.00 0.02 0.02) = 0.147% T HA LYS+ 121 - HD3 LYS+ 111 1.667% * 0.1462% (0.14 10.00 0.02 0.29) = 0.146% T HA LYS+ 121 - QD LYS+ 38 1.667% * 0.1079% (0.10 10.00 0.02 0.02) = 0.108% QB SER 85 - QD LYS+ 65 1.667% * 0.1006% (0.97 1.00 0.02 0.02) = 0.101% HA2 GLY 16 - QD LYS+ 65 1.667% * 0.1006% (0.97 1.00 0.02 0.02) = 0.101% HA ALA 120 - QD LYS+ 65 1.667% * 0.0986% (0.95 1.00 0.02 0.02) = 0.099% T HA LYS+ 121 - HD2 LYS+ 111 1.667% * 0.0904% (0.09 10.00 0.02 0.29) = 0.090% QB SER 48 - QD LYS+ 65 1.667% * 0.0797% (0.76 1.00 0.02 0.02) = 0.080% HB THR 94 - QD LYS+ 65 1.667% * 0.0675% (0.65 1.00 0.02 0.02) = 0.067% T HA GLN 32 - HD3 LYS+ 111 1.667% * 0.0511% (0.05 10.00 0.02 0.02) = 0.051% HA2 GLY 51 - QD LYS+ 65 1.667% * 0.0508% (0.49 1.00 0.02 0.02) = 0.051% HD2 PRO 52 - QD LYS+ 65 1.667% * 0.0356% (0.34 1.00 0.02 0.02) = 0.036% QB SER 117 - QD LYS+ 65 1.667% * 0.0260% (0.25 1.00 0.02 0.02) = 0.026% QB SER 85 - QD LYS+ 102 1.667% * 0.0254% (0.24 1.00 0.02 0.02) = 0.025% HA2 GLY 16 - QD LYS+ 102 1.667% * 0.0254% (0.24 1.00 0.02 0.02) = 0.025% HA ALA 120 - QD LYS+ 102 1.667% * 0.0249% (0.24 1.00 0.02 0.02) = 0.025% QB SER 85 - HD3 LYS+ 111 1.667% * 0.0249% (0.24 1.00 0.02 0.02) = 0.025% HA2 GLY 16 - HD3 LYS+ 111 1.667% * 0.0249% (0.24 1.00 0.02 0.02) = 0.025% HA ALA 120 - HD3 LYS+ 111 1.667% * 0.0244% (0.23 1.00 0.02 0.02) = 0.024% HA GLN 32 - QD LYS+ 65 1.667% * 0.0206% (0.20 1.00 0.02 0.02) = 0.021% QB SER 48 - QD LYS+ 102 1.667% * 0.0201% (0.19 1.00 0.02 0.02) = 0.020% QB SER 48 - HD3 LYS+ 111 1.667% * 0.0197% (0.19 1.00 0.02 0.02) = 0.020% QB SER 85 - QD LYS+ 38 1.667% * 0.0184% (0.18 1.00 0.02 0.02) = 0.018% HA2 GLY 16 - QD LYS+ 38 1.667% * 0.0184% (0.18 1.00 0.02 0.02) = 0.018% HA ALA 88 - QD LYS+ 65 1.667% * 0.0183% (0.18 1.00 0.02 0.02) = 0.018% HA ALA 120 - QD LYS+ 38 1.667% * 0.0180% (0.17 1.00 0.02 0.02) = 0.018% HB THR 94 - QD LYS+ 102 1.667% * 0.0171% (0.16 1.00 0.02 0.02) = 0.017% HB THR 94 - HD3 LYS+ 111 1.667% * 0.0167% (0.16 1.00 0.02 1.30) = 0.017% HA2 GLY 16 - HD2 LYS+ 111 1.667% * 0.0154% (0.15 1.00 0.02 0.02) = 0.015% QB SER 85 - HD2 LYS+ 111 1.667% * 0.0154% (0.15 1.00 0.02 0.02) = 0.015% HA ALA 120 - HD2 LYS+ 111 1.667% * 0.0151% (0.14 1.00 0.02 0.02) = 0.015% QB SER 48 - QD LYS+ 38 1.667% * 0.0146% (0.14 1.00 0.02 0.02) = 0.015% HA2 GLY 51 - QD LYS+ 102 1.667% * 0.0128% (0.12 1.00 0.02 0.02) = 0.013% HA2 GLY 51 - HD3 LYS+ 111 1.667% * 0.0126% (0.12 1.00 0.02 0.02) = 0.013% HB THR 94 - QD LYS+ 38 1.667% * 0.0123% (0.12 1.00 0.02 0.02) = 0.012% QB SER 48 - HD2 LYS+ 111 1.667% * 0.0122% (0.12 1.00 0.02 0.02) = 0.012% HB THR 94 - HD2 LYS+ 111 1.667% * 0.0103% (0.10 1.00 0.02 1.30) = 0.010% HA2 GLY 51 - QD LYS+ 38 1.667% * 0.0093% (0.09 1.00 0.02 0.02) = 0.009% HD2 PRO 52 - QD LYS+ 102 1.667% * 0.0090% (0.09 1.00 0.02 0.02) = 0.009% HD2 PRO 52 - HD3 LYS+ 111 1.667% * 0.0088% (0.08 1.00 0.02 0.02) = 0.009% HA2 GLY 51 - HD2 LYS+ 111 1.667% * 0.0078% (0.07 1.00 0.02 0.02) = 0.008% QB SER 117 - QD LYS+ 102 1.667% * 0.0066% (0.06 1.00 0.02 0.02) = 0.007% HD2 PRO 52 - QD LYS+ 38 1.667% * 0.0065% (0.06 1.00 0.02 0.02) = 0.006% QB SER 117 - HD3 LYS+ 111 1.667% * 0.0064% (0.06 1.00 0.02 0.02) = 0.006% HD2 PRO 52 - HD2 LYS+ 111 1.667% * 0.0054% (0.05 1.00 0.02 0.02) = 0.005% HA GLN 32 - QD LYS+ 102 1.667% * 0.0052% (0.05 1.00 0.02 0.02) = 0.005% QB SER 117 - QD LYS+ 38 1.667% * 0.0048% (0.05 1.00 0.02 0.02) = 0.005% HA ALA 88 - QD LYS+ 102 1.667% * 0.0046% (0.04 1.00 0.02 0.02) = 0.005% HA ALA 88 - HD3 LYS+ 111 1.667% * 0.0045% (0.04 1.00 0.02 0.02) = 0.005% QB SER 117 - HD2 LYS+ 111 1.667% * 0.0040% (0.04 1.00 0.02 0.02) = 0.004% HA GLN 32 - QD LYS+ 38 1.667% * 0.0038% (0.04 1.00 0.02 0.02) = 0.004% HA ALA 88 - QD LYS+ 38 1.667% * 0.0033% (0.03 1.00 0.02 0.02) = 0.003% HA GLN 32 - HD2 LYS+ 111 1.667% * 0.0032% (0.03 1.00 0.02 0.02) = 0.003% HA ALA 88 - HD2 LYS+ 111 1.667% * 0.0028% (0.03 1.00 0.02 0.02) = 0.003% Peak 708 (1.80, 1.66, 29.54 ppm): 40 chemical-shift based assignments, quality = 0.784, support = 4.28, residual support = 98.1: * O T QB LYS+ 65 - QD LYS+ 65 2.500% * 64.0905% (1.00 10.0 10.00 5.04 116.45) = 64.091% kept O T QB LYS+ 102 - QD LYS+ 102 2.500% * 15.8784% (0.25 10.0 10.00 4.70 131.86) = 15.878% kept QB LYS+ 66 - QD LYS+ 65 2.500% * 7.1059% (0.57 1.0 1.00 3.92 32.74) = 7.106% kept T HG2 PRO 93 - QD LYS+ 65 2.500% * 6.3447% (0.84 1.0 10.00 0.24 3.74) = 6.345% kept T HB VAL 41 - QD LYS+ 65 2.500% * 2.0642% (0.38 1.0 10.00 0.17 0.02) = 2.064% kept T QB LYS+ 102 - QD LYS+ 38 2.500% * 1.7827% (0.18 1.0 10.00 0.31 0.54) = 1.783% kept HG12 ILE 103 - QD LYS+ 102 2.500% * 0.7374% (0.06 1.0 1.00 3.65 24.34) = 0.737% T QB LYS+ 102 - QD LYS+ 65 2.500% * 0.6282% (0.98 1.0 10.00 0.02 0.02) = 0.628% T QB LYS+ 65 - QD LYS+ 102 2.500% * 0.1620% (0.25 1.0 10.00 0.02 0.02) = 0.162% T QB LYS+ 65 - HD3 LYS+ 111 2.500% * 0.1587% (0.25 1.0 10.00 0.02 0.02) = 0.159% T HG2 PRO 93 - QD LYS+ 102 2.500% * 0.1353% (0.21 1.0 10.00 0.02 0.02) = 0.135% T QB LYS+ 65 - QD LYS+ 38 2.500% * 0.1171% (0.18 1.0 10.00 0.02 0.02) = 0.117% T QB LYS+ 65 - HD2 LYS+ 111 2.500% * 0.0982% (0.15 1.0 10.00 0.02 0.02) = 0.098% T HG2 PRO 93 - QD LYS+ 38 2.500% * 0.0978% (0.15 1.0 10.00 0.02 0.02) = 0.098% T QB LYS+ 102 - HD2 LYS+ 111 2.500% * 0.0962% (0.15 1.0 10.00 0.02 0.02) = 0.096% T HG2 PRO 93 - HD2 LYS+ 111 2.500% * 0.0820% (0.13 1.0 10.00 0.02 0.02) = 0.082% HB2 LEU 71 - QD LYS+ 65 2.500% * 0.0639% (1.00 1.0 1.00 0.02 0.02) = 0.064% T HB VAL 41 - QD LYS+ 102 2.500% * 0.0608% (0.09 1.0 10.00 0.02 0.02) = 0.061% T HB VAL 41 - QD LYS+ 38 2.500% * 0.0439% (0.07 1.0 10.00 0.02 0.02) = 0.044% HB3 GLN 17 - QD LYS+ 65 2.500% * 0.0389% (0.61 1.0 1.00 0.02 0.02) = 0.039% T HB VAL 41 - HD2 LYS+ 111 2.500% * 0.0368% (0.06 1.0 10.00 0.02 0.02) = 0.037% HB2 LEU 71 - QD LYS+ 102 2.500% * 0.0162% (0.25 1.0 1.00 0.02 0.02) = 0.016% HG12 ILE 103 - QD LYS+ 65 2.500% * 0.0160% (0.25 1.0 1.00 0.02 0.02) = 0.016% HB2 LEU 71 - HD3 LYS+ 111 2.500% * 0.0158% (0.25 1.0 1.00 0.02 0.02) = 0.016% QB LYS+ 102 - HD3 LYS+ 111 2.500% * 0.0156% (0.24 1.0 1.00 0.02 0.02) = 0.016% HG2 PRO 93 - HD3 LYS+ 111 2.500% * 0.0133% (0.21 1.0 1.00 0.02 0.02) = 0.013% HB2 LEU 71 - QD LYS+ 38 2.500% * 0.0117% (0.18 1.0 1.00 0.02 0.02) = 0.012% HB3 GLN 17 - QD LYS+ 102 2.500% * 0.0098% (0.15 1.0 1.00 0.02 0.02) = 0.010% HB2 LEU 71 - HD2 LYS+ 111 2.500% * 0.0098% (0.15 1.0 1.00 0.02 0.02) = 0.010% HB3 GLN 17 - HD3 LYS+ 111 2.500% * 0.0096% (0.15 1.0 1.00 0.02 0.02) = 0.010% QB LYS+ 66 - QD LYS+ 102 2.500% * 0.0092% (0.14 1.0 1.00 0.02 0.02) = 0.009% QB LYS+ 66 - HD3 LYS+ 111 2.500% * 0.0090% (0.14 1.0 1.00 0.02 0.02) = 0.009% HB3 GLN 17 - QD LYS+ 38 2.500% * 0.0071% (0.11 1.0 1.00 0.02 0.02) = 0.007% QB LYS+ 66 - QD LYS+ 38 2.500% * 0.0066% (0.10 1.0 1.00 0.02 0.02) = 0.007% HB VAL 41 - HD3 LYS+ 111 2.500% * 0.0060% (0.09 1.0 1.00 0.02 0.02) = 0.006% HB3 GLN 17 - HD2 LYS+ 111 2.500% * 0.0060% (0.09 1.0 1.00 0.02 0.02) = 0.006% QB LYS+ 66 - HD2 LYS+ 111 2.500% * 0.0056% (0.09 1.0 1.00 0.02 0.02) = 0.006% HG12 ILE 103 - HD3 LYS+ 111 2.500% * 0.0040% (0.06 1.0 1.00 0.02 0.02) = 0.004% HG12 ILE 103 - QD LYS+ 38 2.500% * 0.0029% (0.05 1.0 1.00 0.02 0.02) = 0.003% HG12 ILE 103 - HD2 LYS+ 111 2.500% * 0.0024% (0.04 1.0 1.00 0.02 0.02) = 0.002% Peak 710 (1.50, 1.66, 29.54 ppm): 50 chemical-shift based assignments, quality = 0.828, support = 4.0, residual support = 86.3: * O T HG2 LYS+ 65 - QD LYS+ 65 2.000% * 54.0927% (1.00 10.0 10.00 4.42 116.45) = 54.093% kept T QD LYS+ 66 - QD LYS+ 65 2.000% * 39.2794% (0.73 1.0 10.00 3.60 32.74) = 39.279% kept O HB3 LYS+ 111 - HD3 LYS+ 111 2.000% * 2.3452% (0.04 10.0 1.00 5.10 274.21) = 2.345% kept O HB3 LYS+ 111 - HD2 LYS+ 111 2.000% * 1.4512% (0.03 10.0 1.00 5.12 274.21) = 1.451% kept T HD2 LYS+ 121 - QD LYS+ 65 2.000% * 0.5361% (0.99 1.0 10.00 0.02 0.02) = 0.536% T HB2 LYS+ 74 - QD LYS+ 65 2.000% * 0.4518% (0.84 1.0 10.00 0.02 0.02) = 0.452% T HG2 LYS+ 65 - QD LYS+ 102 2.000% * 0.1367% (0.25 1.0 10.00 0.02 0.02) = 0.137% T HD2 LYS+ 121 - QD LYS+ 102 2.000% * 0.1355% (0.25 1.0 10.00 0.02 0.02) = 0.136% T HB3 LYS+ 121 - QD LYS+ 65 2.000% * 0.1349% (0.25 1.0 10.00 0.02 0.02) = 0.135% T HG2 LYS+ 65 - HD3 LYS+ 111 2.000% * 0.1339% (0.25 1.0 10.00 0.02 0.02) = 0.134% T HD2 LYS+ 121 - HD3 LYS+ 111 2.000% * 0.1327% (0.25 1.0 10.00 0.02 0.29) = 0.133% T HB2 LYS+ 74 - HD3 LYS+ 111 2.000% * 0.1119% (0.21 1.0 10.00 0.02 0.02) = 0.112% T QD LYS+ 66 - QD LYS+ 102 2.000% * 0.0993% (0.18 1.0 10.00 0.02 0.02) = 0.099% T HG2 LYS+ 65 - QD LYS+ 38 2.000% * 0.0988% (0.18 1.0 10.00 0.02 0.02) = 0.099% T HD2 LYS+ 121 - QD LYS+ 38 2.000% * 0.0979% (0.18 1.0 10.00 0.02 0.02) = 0.098% T QD LYS+ 66 - HD3 LYS+ 111 2.000% * 0.0972% (0.18 1.0 10.00 0.02 0.02) = 0.097% T HD3 LYS+ 74 - QD LYS+ 65 2.000% * 0.0835% (0.15 1.0 10.00 0.02 0.02) = 0.083% T HG2 LYS+ 65 - HD2 LYS+ 111 2.000% * 0.0829% (0.15 1.0 10.00 0.02 0.02) = 0.083% T HB2 LYS+ 74 - QD LYS+ 38 2.000% * 0.0825% (0.15 1.0 10.00 0.02 0.02) = 0.083% T QD LYS+ 66 - QD LYS+ 38 2.000% * 0.0718% (0.13 1.0 10.00 0.02 0.02) = 0.072% QG2 THR 26 - QD LYS+ 65 2.000% * 0.0536% (0.99 1.0 1.00 0.02 0.33) = 0.054% T HB3 LYS+ 121 - QD LYS+ 102 2.000% * 0.0341% (0.06 1.0 10.00 0.02 0.02) = 0.034% T HB3 LYS+ 121 - HD3 LYS+ 111 2.000% * 0.0334% (0.06 1.0 10.00 0.02 0.29) = 0.033% T HB3 LYS+ 121 - QD LYS+ 38 2.000% * 0.0246% (0.05 1.0 10.00 0.02 0.02) = 0.025% T HD3 LYS+ 74 - QD LYS+ 102 2.000% * 0.0211% (0.04 1.0 10.00 0.02 0.02) = 0.021% T HD3 LYS+ 74 - HD3 LYS+ 111 2.000% * 0.0207% (0.04 1.0 10.00 0.02 0.02) = 0.021% T HD3 LYS+ 74 - QD LYS+ 38 2.000% * 0.0152% (0.03 1.0 10.00 0.02 0.02) = 0.015% QG2 THR 26 - QD LYS+ 102 2.000% * 0.0136% (0.25 1.0 1.00 0.02 0.02) = 0.014% HG LEU 104 - QD LYS+ 65 2.000% * 0.0135% (0.25 1.0 1.00 0.02 0.02) = 0.013% QG2 THR 26 - HD3 LYS+ 111 2.000% * 0.0133% (0.25 1.0 1.00 0.02 0.02) = 0.013% HB3 LEU 40 - QD LYS+ 65 2.000% * 0.0120% (0.22 1.0 1.00 0.02 0.02) = 0.012% HB2 LYS+ 74 - QD LYS+ 102 2.000% * 0.0114% (0.21 1.0 1.00 0.02 0.02) = 0.011% QG2 THR 26 - QD LYS+ 38 2.000% * 0.0098% (0.18 1.0 1.00 0.02 0.02) = 0.010% HB3 LYS+ 111 - QD LYS+ 65 2.000% * 0.0095% (0.18 1.0 1.00 0.02 0.02) = 0.009% HD2 LYS+ 121 - HD2 LYS+ 111 2.000% * 0.0082% (0.15 1.0 1.00 0.02 0.29) = 0.008% QG2 THR 26 - HD2 LYS+ 111 2.000% * 0.0082% (0.15 1.0 1.00 0.02 0.02) = 0.008% HB2 LYS+ 74 - HD2 LYS+ 111 2.000% * 0.0069% (0.13 1.0 1.00 0.02 0.02) = 0.007% QD LYS+ 66 - HD2 LYS+ 111 2.000% * 0.0060% (0.11 1.0 1.00 0.02 0.02) = 0.006% HG LEU 104 - QD LYS+ 102 2.000% * 0.0034% (0.06 1.0 1.00 0.02 0.15) = 0.003% HG LEU 104 - HD3 LYS+ 111 2.000% * 0.0033% (0.06 1.0 1.00 0.02 0.02) = 0.003% HB3 LEU 40 - QD LYS+ 102 2.000% * 0.0030% (0.06 1.0 1.00 0.02 0.02) = 0.003% HB3 LEU 40 - HD3 LYS+ 111 2.000% * 0.0030% (0.06 1.0 1.00 0.02 0.02) = 0.003% HG LEU 104 - QD LYS+ 38 2.000% * 0.0025% (0.05 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 111 - QD LYS+ 102 2.000% * 0.0024% (0.04 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 40 - QD LYS+ 38 2.000% * 0.0022% (0.04 1.0 1.00 0.02 1.35) = 0.002% HG LEU 104 - HD2 LYS+ 111 2.000% * 0.0021% (0.04 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 121 - HD2 LYS+ 111 2.000% * 0.0021% (0.04 1.0 1.00 0.02 0.29) = 0.002% HB3 LEU 40 - HD2 LYS+ 111 2.000% * 0.0018% (0.03 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 111 - QD LYS+ 38 2.000% * 0.0017% (0.03 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 74 - HD2 LYS+ 111 2.000% * 0.0013% (0.02 1.0 1.00 0.02 0.02) = 0.001% Peak 712 (1.66, 1.66, 29.54 ppm): 5 diagonal assignments: * QD LYS+ 65 - QD LYS+ 65 (1.00) kept QD LYS+ 38 - QD LYS+ 38 (0.17) kept QD LYS+ 102 - QD LYS+ 102 (0.14) kept HD3 LYS+ 111 - HD3 LYS+ 111 (0.06) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.02) kept Peak 713 (2.93, 1.66, 29.54 ppm): 30 chemical-shift based assignments, quality = 0.959, support = 3.24, residual support = 85.8: * O T QE LYS+ 65 - QD LYS+ 65 3.333% * 73.4859% (1.00 10.0 10.00 4.16 116.45) = 73.486% kept T QE LYS+ 33 - QD LYS+ 65 3.333% * 24.9612% (0.90 1.0 10.00 0.76 0.95) = 24.961% kept T QE LYS+ 65 - QD LYS+ 102 3.333% * 0.1857% (0.25 1.0 10.00 0.02 0.02) = 0.186% T QE LYS+ 65 - HD3 LYS+ 111 3.333% * 0.1819% (0.25 1.0 10.00 0.02 0.02) = 0.182% T QE LYS+ 33 - QD LYS+ 102 3.333% * 0.1666% (0.23 1.0 10.00 0.02 0.02) = 0.167% T QE LYS+ 33 - HD3 LYS+ 111 3.333% * 0.1632% (0.22 1.0 10.00 0.02 0.02) = 0.163% T QE LYS+ 65 - QD LYS+ 38 3.333% * 0.1342% (0.18 1.0 10.00 0.02 0.02) = 0.134% T QE LYS+ 33 - QD LYS+ 38 3.333% * 0.1204% (0.16 1.0 10.00 0.02 0.02) = 0.120% T QE LYS+ 65 - HD2 LYS+ 111 3.333% * 0.1126% (0.15 1.0 10.00 0.02 0.02) = 0.113% T QE LYS+ 33 - HD2 LYS+ 111 3.333% * 0.1010% (0.14 1.0 10.00 0.02 0.02) = 0.101% HB2 ASN 28 - QD LYS+ 65 3.333% * 0.0709% (0.97 1.0 1.00 0.02 0.02) = 0.071% HB2 ASP- 86 - QD LYS+ 65 3.333% * 0.0678% (0.92 1.0 1.00 0.02 0.02) = 0.068% HB2 ASN 35 - QD LYS+ 65 3.333% * 0.0446% (0.61 1.0 1.00 0.02 0.02) = 0.045% HB2 ASP- 78 - QD LYS+ 65 3.333% * 0.0276% (0.38 1.0 1.00 0.02 0.02) = 0.028% HB2 ASN 28 - QD LYS+ 102 3.333% * 0.0179% (0.24 1.0 1.00 0.02 0.02) = 0.018% HB2 ASN 28 - HD3 LYS+ 111 3.333% * 0.0176% (0.24 1.0 1.00 0.02 0.02) = 0.018% HB2 ASP- 86 - QD LYS+ 102 3.333% * 0.0171% (0.23 1.0 1.00 0.02 0.02) = 0.017% HB2 ASP- 86 - HD3 LYS+ 111 3.333% * 0.0168% (0.23 1.0 1.00 0.02 0.02) = 0.017% HB2 ASN 28 - QD LYS+ 38 3.333% * 0.0130% (0.18 1.0 1.00 0.02 0.80) = 0.013% HB2 ASP- 86 - QD LYS+ 38 3.333% * 0.0124% (0.17 1.0 1.00 0.02 0.02) = 0.012% HB2 ASN 35 - QD LYS+ 102 3.333% * 0.0113% (0.15 1.0 1.00 0.02 0.71) = 0.011% HB2 ASN 35 - HD3 LYS+ 111 3.333% * 0.0110% (0.15 1.0 1.00 0.02 0.02) = 0.011% HB2 ASN 28 - HD2 LYS+ 111 3.333% * 0.0109% (0.15 1.0 1.00 0.02 0.02) = 0.011% HB2 ASP- 86 - HD2 LYS+ 111 3.333% * 0.0104% (0.14 1.0 1.00 0.02 0.02) = 0.010% HB2 ASN 35 - QD LYS+ 38 3.333% * 0.0081% (0.11 1.0 1.00 0.02 0.02) = 0.008% HB2 ASP- 78 - QD LYS+ 102 3.333% * 0.0070% (0.09 1.0 1.00 0.02 0.02) = 0.007% HB2 ASP- 78 - HD3 LYS+ 111 3.333% * 0.0068% (0.09 1.0 1.00 0.02 0.98) = 0.007% HB2 ASN 35 - HD2 LYS+ 111 3.333% * 0.0068% (0.09 1.0 1.00 0.02 0.02) = 0.007% HB2 ASP- 78 - QD LYS+ 38 3.333% * 0.0050% (0.07 1.0 1.00 0.02 0.02) = 0.005% HB2 ASP- 78 - HD2 LYS+ 111 3.333% * 0.0042% (0.06 1.0 1.00 0.02 0.98) = 0.004% Peak 721 (3.96, 2.93, 42.22 ppm): 24 chemical-shift based assignments, quality = 0.784, support = 4.22, residual support = 93.7: * T HA LYS+ 65 - QE LYS+ 65 4.167% * 78.8963% (0.92 10.00 4.90 116.45) = 78.896% kept T HA LYS+ 65 - QE LYS+ 33 4.167% * 9.1339% (0.47 10.00 0.45 0.95) = 9.134% kept T HA GLN 32 - QE LYS+ 33 4.167% * 8.6949% (0.10 10.00 3.48 20.15) = 8.695% kept T HA GLN 32 - QE LYS+ 65 4.167% * 1.8255% (0.20 10.00 0.22 0.02) = 1.825% kept T HA LYS+ 121 - QE LYS+ 65 4.167% * 0.4839% (0.57 10.00 0.02 0.02) = 0.484% T HA LYS+ 121 - QE LYS+ 33 4.167% * 0.2487% (0.29 10.00 0.02 0.02) = 0.249% HA2 GLY 16 - QE LYS+ 65 4.167% * 0.0825% (0.97 1.00 0.02 0.02) = 0.082% QB SER 85 - QE LYS+ 65 4.167% * 0.0825% (0.97 1.00 0.02 0.02) = 0.082% HA ALA 120 - QE LYS+ 65 4.167% * 0.0808% (0.95 1.00 0.02 0.02) = 0.081% QB SER 48 - QE LYS+ 65 4.167% * 0.0653% (0.76 1.00 0.02 0.02) = 0.065% HB THR 94 - QE LYS+ 65 4.167% * 0.0553% (0.65 1.00 0.02 0.02) = 0.055% QB SER 85 - QE LYS+ 33 4.167% * 0.0424% (0.50 1.00 0.02 0.02) = 0.042% HA2 GLY 16 - QE LYS+ 33 4.167% * 0.0424% (0.50 1.00 0.02 0.02) = 0.042% HA2 GLY 51 - QE LYS+ 65 4.167% * 0.0416% (0.49 1.00 0.02 0.02) = 0.042% HA ALA 120 - QE LYS+ 33 4.167% * 0.0416% (0.49 1.00 0.02 0.02) = 0.042% QB SER 48 - QE LYS+ 33 4.167% * 0.0336% (0.39 1.00 0.02 0.02) = 0.034% HD2 PRO 52 - QE LYS+ 65 4.167% * 0.0292% (0.34 1.00 0.02 0.02) = 0.029% HB THR 94 - QE LYS+ 33 4.167% * 0.0284% (0.33 1.00 0.02 0.02) = 0.028% HA2 GLY 51 - QE LYS+ 33 4.167% * 0.0214% (0.25 1.00 0.02 0.02) = 0.021% QB SER 117 - QE LYS+ 65 4.167% * 0.0213% (0.25 1.00 0.02 0.02) = 0.021% HD2 PRO 52 - QE LYS+ 33 4.167% * 0.0150% (0.18 1.00 0.02 0.02) = 0.015% HA ALA 88 - QE LYS+ 65 4.167% * 0.0150% (0.18 1.00 0.02 0.02) = 0.015% QB SER 117 - QE LYS+ 33 4.167% * 0.0110% (0.13 1.00 0.02 0.02) = 0.011% HA ALA 88 - QE LYS+ 33 4.167% * 0.0077% (0.09 1.00 0.02 0.02) = 0.008% Peak 722 (1.80, 2.93, 42.22 ppm): 16 chemical-shift based assignments, quality = 0.895, support = 4.51, residual support = 95.1: * T QB LYS+ 65 - QE LYS+ 65 6.250% * 79.1898% (1.00 10.00 5.20 116.45) = 79.190% kept T QB LYS+ 65 - QE LYS+ 33 6.250% * 10.5185% (0.51 10.00 0.52 0.95) = 10.519% kept QB LYS+ 66 - QE LYS+ 65 6.250% * 8.6017% (0.57 1.00 3.84 32.74) = 8.602% kept HG2 PRO 93 - QE LYS+ 65 6.250% * 0.7839% (0.84 1.00 0.24 3.74) = 0.784% QB LYS+ 66 - QE LYS+ 33 6.250% * 0.2619% (0.29 1.00 0.23 0.02) = 0.262% HB VAL 41 - QE LYS+ 65 6.250% * 0.2551% (0.38 1.00 0.17 0.02) = 0.255% HB2 LEU 71 - QE LYS+ 65 6.250% * 0.0790% (1.00 1.00 0.02 0.02) = 0.079% QB LYS+ 102 - QE LYS+ 65 6.250% * 0.0776% (0.98 1.00 0.02 0.02) = 0.078% HB3 GLN 17 - QE LYS+ 65 6.250% * 0.0480% (0.61 1.00 0.02 0.02) = 0.048% HB2 LEU 71 - QE LYS+ 33 6.250% * 0.0406% (0.51 1.00 0.02 0.02) = 0.041% QB LYS+ 102 - QE LYS+ 33 6.250% * 0.0399% (0.50 1.00 0.02 0.02) = 0.040% HG2 PRO 93 - QE LYS+ 33 6.250% * 0.0340% (0.43 1.00 0.02 0.02) = 0.034% HB3 GLN 17 - QE LYS+ 33 6.250% * 0.0247% (0.31 1.00 0.02 0.02) = 0.025% HG12 ILE 103 - QE LYS+ 65 6.250% * 0.0197% (0.25 1.00 0.02 0.02) = 0.020% HB VAL 41 - QE LYS+ 33 6.250% * 0.0153% (0.19 1.00 0.02 0.02) = 0.015% HG12 ILE 103 - QE LYS+ 33 6.250% * 0.0102% (0.13 1.00 0.02 0.02) = 0.010% Peak 724 (1.50, 2.93, 42.22 ppm): 20 chemical-shift based assignments, quality = 0.895, support = 3.94, residual support = 90.0: * O T HG2 LYS+ 65 - QE LYS+ 65 5.000% * 74.1798% (1.00 10.0 10.00 4.59 116.45) = 74.180% kept T HG2 LYS+ 65 - QE LYS+ 33 5.000% * 14.6640% (0.51 1.0 10.00 0.77 0.95) = 14.664% kept QD LYS+ 66 - QE LYS+ 65 5.000% * 10.6940% (0.73 1.0 1.00 3.97 32.74) = 10.694% kept QG2 THR 26 - QE LYS+ 65 5.000% * 0.0735% (0.99 1.0 1.00 0.02 0.33) = 0.074% HD2 LYS+ 121 - QE LYS+ 65 5.000% * 0.0735% (0.99 1.0 1.00 0.02 0.02) = 0.074% HB2 LYS+ 74 - QE LYS+ 65 5.000% * 0.0620% (0.84 1.0 1.00 0.02 0.02) = 0.062% QG2 THR 26 - QE LYS+ 33 5.000% * 0.0378% (0.51 1.0 1.00 0.02 0.02) = 0.038% HD2 LYS+ 121 - QE LYS+ 33 5.000% * 0.0378% (0.51 1.0 1.00 0.02 0.02) = 0.038% HB2 LYS+ 74 - QE LYS+ 33 5.000% * 0.0319% (0.43 1.0 1.00 0.02 0.02) = 0.032% QD LYS+ 66 - QE LYS+ 33 5.000% * 0.0277% (0.37 1.0 1.00 0.02 0.02) = 0.028% HB3 LYS+ 121 - QE LYS+ 65 5.000% * 0.0185% (0.25 1.0 1.00 0.02 0.02) = 0.018% HG LEU 104 - QE LYS+ 65 5.000% * 0.0185% (0.25 1.0 1.00 0.02 0.02) = 0.018% HB3 LEU 40 - QE LYS+ 65 5.000% * 0.0165% (0.22 1.0 1.00 0.02 0.02) = 0.017% HB3 LYS+ 111 - QE LYS+ 65 5.000% * 0.0130% (0.18 1.0 1.00 0.02 0.02) = 0.013% HD3 LYS+ 74 - QE LYS+ 65 5.000% * 0.0114% (0.15 1.0 1.00 0.02 0.02) = 0.011% HB3 LYS+ 121 - QE LYS+ 33 5.000% * 0.0095% (0.13 1.0 1.00 0.02 0.02) = 0.010% HG LEU 104 - QE LYS+ 33 5.000% * 0.0095% (0.13 1.0 1.00 0.02 0.02) = 0.010% HB3 LEU 40 - QE LYS+ 33 5.000% * 0.0085% (0.11 1.0 1.00 0.02 0.02) = 0.008% HB3 LYS+ 111 - QE LYS+ 33 5.000% * 0.0067% (0.09 1.0 1.00 0.02 0.02) = 0.007% HD3 LYS+ 74 - QE LYS+ 33 5.000% * 0.0059% (0.08 1.0 1.00 0.02 0.02) = 0.006% Peak 726 (1.66, 2.93, 42.22 ppm): 22 chemical-shift based assignments, quality = 0.895, support = 3.5, residual support = 94.9: * O T QD LYS+ 65 - QE LYS+ 65 4.545% * 81.3844% (1.00 10.0 10.00 4.16 116.45) = 81.384% kept T QD LYS+ 65 - QE LYS+ 33 4.545% * 15.8458% (0.51 1.0 10.00 0.76 0.95) = 15.846% kept T QD LYS+ 38 - QE LYS+ 65 4.545% * 0.7513% (0.92 1.0 10.00 0.02 0.02) = 0.751% T QD LYS+ 102 - QE LYS+ 65 4.545% * 0.4608% (0.57 1.0 10.00 0.02 0.02) = 0.461% T QD LYS+ 38 - QE LYS+ 33 4.545% * 0.3862% (0.47 1.0 10.00 0.02 0.02) = 0.386% T QD LYS+ 102 - QE LYS+ 33 4.545% * 0.2369% (0.29 1.0 10.00 0.02 0.02) = 0.237% T HD3 LYS+ 111 - QE LYS+ 65 4.545% * 0.2029% (0.25 1.0 10.00 0.02 0.02) = 0.203% T HD2 LYS+ 111 - QE LYS+ 65 4.545% * 0.1256% (0.15 1.0 10.00 0.02 0.02) = 0.126% T HD3 LYS+ 111 - QE LYS+ 33 4.545% * 0.1043% (0.13 1.0 10.00 0.02 0.02) = 0.104% HB2 LYS+ 121 - QE LYS+ 65 4.545% * 0.0812% (1.00 1.0 1.00 0.02 0.02) = 0.081% HB VAL 83 - QE LYS+ 65 4.545% * 0.0807% (0.99 1.0 1.00 0.02 0.02) = 0.081% T HD2 LYS+ 111 - QE LYS+ 33 4.545% * 0.0646% (0.08 1.0 10.00 0.02 0.02) = 0.065% HD2 LYS+ 74 - QE LYS+ 65 4.545% * 0.0461% (0.57 1.0 1.00 0.02 0.02) = 0.046% HB2 LYS+ 121 - QE LYS+ 33 4.545% * 0.0417% (0.51 1.0 1.00 0.02 0.02) = 0.042% HB VAL 83 - QE LYS+ 33 4.545% * 0.0415% (0.51 1.0 1.00 0.02 0.02) = 0.041% HG3 PRO 93 - QE LYS+ 65 4.545% * 0.0305% (0.38 1.0 1.00 0.02 3.74) = 0.031% HB2 LEU 123 - QE LYS+ 65 4.545% * 0.0278% (0.34 1.0 1.00 0.02 0.67) = 0.028% HD2 LYS+ 74 - QE LYS+ 33 4.545% * 0.0237% (0.29 1.0 1.00 0.02 0.02) = 0.024% QB ALA 57 - QE LYS+ 65 4.545% * 0.0226% (0.28 1.0 1.00 0.02 0.02) = 0.023% HG3 PRO 93 - QE LYS+ 33 4.545% * 0.0157% (0.19 1.0 1.00 0.02 0.02) = 0.016% HB2 LEU 123 - QE LYS+ 33 4.545% * 0.0143% (0.18 1.0 1.00 0.02 0.02) = 0.014% QB ALA 57 - QE LYS+ 33 4.545% * 0.0116% (0.14 1.0 1.00 0.02 0.02) = 0.012% Peak 727 (2.93, 2.93, 42.22 ppm): 2 diagonal assignments: * QE LYS+ 65 - QE LYS+ 65 (1.00) kept QE LYS+ 33 - QE LYS+ 33 (0.46) kept Peak 728 (4.07, 4.07, 57.65 ppm): 1 diagonal assignment: * HA LYS+ 66 - HA LYS+ 66 (1.00) kept Peak 729 (1.82, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 0.934, support = 4.87, residual support = 80.9: * O T QB LYS+ 66 - HA LYS+ 66 11.111% * 82.1393% (1.00 10.0 10.00 5.02 93.36) = 82.139% kept QB LYS+ 65 - HA LYS+ 66 11.111% * 12.9621% (0.57 1.0 1.00 5.57 32.74) = 12.962% kept HB VAL 41 - HA LYS+ 66 11.111% * 2.8255% (0.95 1.0 1.00 0.73 0.37) = 2.826% kept HG2 PRO 93 - HA LYS+ 66 11.111% * 1.3932% (0.90 1.0 1.00 0.38 0.02) = 1.393% kept T HB3 PRO 52 - HA LYS+ 66 11.111% * 0.4650% (0.57 1.0 10.00 0.02 0.02) = 0.465% HG12 ILE 103 - HA LYS+ 66 11.111% * 0.0686% (0.84 1.0 1.00 0.02 0.02) = 0.069% QB LYS+ 102 - HA LYS+ 66 11.111% * 0.0564% (0.69 1.0 1.00 0.02 0.02) = 0.056% HG LEU 123 - HA LYS+ 66 11.111% * 0.0465% (0.57 1.0 1.00 0.02 0.02) = 0.047% HB2 LEU 71 - HA LYS+ 66 11.111% * 0.0432% (0.53 1.0 1.00 0.02 0.02) = 0.043% Peak 731 (1.44, 4.07, 57.65 ppm): 12 chemical-shift based assignments, quality = 0.838, support = 4.2, residual support = 66.2: * O T QG LYS+ 66 - HA LYS+ 66 8.333% * 65.0018% (1.00 10.0 10.00 4.41 93.36) = 65.002% kept T HG LEU 67 - HA LYS+ 66 8.333% * 24.3959% (0.38 1.0 10.00 4.06 16.05) = 24.396% kept HB3 LEU 67 - HA LYS+ 66 8.333% * 10.2398% (0.95 1.0 1.00 3.33 16.05) = 10.240% kept HG LEU 73 - HA LYS+ 66 8.333% * 0.0615% (0.95 1.0 1.00 0.02 0.02) = 0.061% HG2 LYS+ 102 - HA LYS+ 66 8.333% * 0.0564% (0.87 1.0 1.00 0.02 0.02) = 0.056% QB ALA 61 - HA LYS+ 66 8.333% * 0.0543% (0.84 1.0 1.00 0.02 0.02) = 0.054% HG LEU 80 - HA LYS+ 66 8.333% * 0.0420% (0.65 1.0 1.00 0.02 0.02) = 0.042% QB ALA 110 - HA LYS+ 66 8.333% * 0.0394% (0.61 1.0 1.00 0.02 0.02) = 0.039% HG12 ILE 19 - HA LYS+ 66 8.333% * 0.0342% (0.53 1.0 1.00 0.02 0.02) = 0.034% HG LEU 40 - HA LYS+ 66 8.333% * 0.0316% (0.49 1.0 1.00 0.02 0.02) = 0.032% HB3 LEU 115 - HA LYS+ 66 8.333% * 0.0316% (0.49 1.0 1.00 0.02 0.59) = 0.032% HB2 LEU 80 - HA LYS+ 66 8.333% * 0.0114% (0.18 1.0 1.00 0.02 0.02) = 0.011% Peak 732 (1.51, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 0.957, support = 4.22, residual support = 85.0: * T QD LYS+ 66 - HA LYS+ 66 11.111% * 86.8183% (1.00 10.00 4.31 93.36) = 86.818% kept HG2 LYS+ 65 - HA LYS+ 66 11.111% * 12.1837% (0.73 1.00 3.87 32.74) = 12.184% kept T HD2 LYS+ 121 - HA LYS+ 66 11.111% * 0.6952% (0.80 10.00 0.02 0.02) = 0.695% HG LEU 104 - HA LYS+ 66 11.111% * 0.0596% (0.69 1.00 0.02 0.02) = 0.060% HB3 LYS+ 121 - HA LYS+ 66 11.111% * 0.0596% (0.69 1.00 0.02 0.02) = 0.060% QG2 THR 26 - HA LYS+ 66 11.111% * 0.0562% (0.65 1.00 0.02 0.02) = 0.056% HB3 LYS+ 111 - HA LYS+ 66 11.111% * 0.0492% (0.57 1.00 0.02 0.02) = 0.049% HD3 LYS+ 74 - HA LYS+ 66 11.111% * 0.0457% (0.53 1.00 0.02 0.02) = 0.046% HB2 LYS+ 74 - HA LYS+ 66 11.111% * 0.0326% (0.38 1.00 0.02 0.02) = 0.033% Peak 733 (2.87, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 4.75, residual support = 93.0: * T QE LYS+ 66 - HA LYS+ 66 25.000% * 99.6609% (1.00 10.00 4.76 93.36) = 99.661% kept T HB2 ASP- 76 - HA LYS+ 66 25.000% * 0.2219% (0.22 10.00 0.02 0.02) = 0.222% HB3 ASN 35 - HA LYS+ 66 25.000% * 0.0864% (0.87 1.00 0.02 0.02) = 0.086% HB2 ASN 69 - HA LYS+ 66 25.000% * 0.0308% (0.31 1.00 0.02 0.19) = 0.031% Peak 734 (4.07, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 0.999, support = 5.02, residual support = 93.3: * O T HA LYS+ 66 - QB LYS+ 66 25.000% * 99.9488% (1.00 10.0 10.00 5.02 93.36) = 99.949% kept HA GLU- 36 - QB LYS+ 66 25.000% * 0.0223% (0.22 1.0 1.00 0.02 0.02) = 0.022% HA LYS+ 81 - QB LYS+ 66 25.000% * 0.0154% (0.15 1.0 1.00 0.02 0.37) = 0.015% HA1 GLY 16 - QB LYS+ 66 25.000% * 0.0135% (0.14 1.0 1.00 0.02 0.02) = 0.014% Peak 735 (1.82, 1.82, 33.88 ppm): 1 diagonal assignment: * QB LYS+ 66 - QB LYS+ 66 (1.00) kept Peak 737 (1.44, 1.82, 33.88 ppm): 12 chemical-shift based assignments, quality = 0.833, support = 4.05, residual support = 66.3: * O T QG LYS+ 66 - QB LYS+ 66 8.333% * 65.2122% (1.00 10.0 10.00 4.34 93.36) = 65.212% kept T HG LEU 67 - QB LYS+ 66 8.333% * 24.4749% (0.38 1.0 10.00 3.79 16.05) = 24.475% kept HB3 LEU 67 - QB LYS+ 66 8.333% * 9.4401% (0.95 1.0 1.00 3.06 16.05) = 9.440% kept T HG2 LYS+ 102 - QB LYS+ 66 8.333% * 0.5657% (0.87 1.0 10.00 0.02 0.02) = 0.566% HG LEU 73 - QB LYS+ 66 8.333% * 0.0617% (0.95 1.0 1.00 0.02 0.02) = 0.062% QB ALA 61 - QB LYS+ 66 8.333% * 0.0545% (0.84 1.0 1.00 0.02 0.02) = 0.054% HG LEU 80 - QB LYS+ 66 8.333% * 0.0422% (0.65 1.0 1.00 0.02 0.02) = 0.042% QB ALA 110 - QB LYS+ 66 8.333% * 0.0396% (0.61 1.0 1.00 0.02 0.02) = 0.040% HG12 ILE 19 - QB LYS+ 66 8.333% * 0.0343% (0.53 1.0 1.00 0.02 0.02) = 0.034% HB3 LEU 115 - QB LYS+ 66 8.333% * 0.0317% (0.49 1.0 1.00 0.02 0.59) = 0.032% HG LEU 40 - QB LYS+ 66 8.333% * 0.0317% (0.49 1.0 1.00 0.02 0.02) = 0.032% HB2 LEU 80 - QB LYS+ 66 8.333% * 0.0114% (0.18 1.0 1.00 0.02 0.02) = 0.011% Peak 738 (1.51, 1.82, 33.88 ppm): 9 chemical-shift based assignments, quality = 0.879, support = 4.13, residual support = 67.4: * O T QD LYS+ 66 - QB LYS+ 66 11.111% * 57.5492% (1.00 10.0 10.00 4.30 93.36) = 57.549% kept T HG2 LYS+ 65 - QB LYS+ 66 11.111% * 41.7893% (0.73 1.0 10.00 3.95 32.74) = 41.789% kept T HD2 LYS+ 121 - QB LYS+ 66 11.111% * 0.4608% (0.80 1.0 10.00 0.02 0.02) = 0.461% HG LEU 104 - QB LYS+ 66 11.111% * 0.0395% (0.69 1.0 1.00 0.02 0.02) = 0.040% HB3 LYS+ 121 - QB LYS+ 66 11.111% * 0.0395% (0.69 1.0 1.00 0.02 0.02) = 0.040% QG2 THR 26 - QB LYS+ 66 11.111% * 0.0372% (0.65 1.0 1.00 0.02 0.02) = 0.037% HB3 LYS+ 111 - QB LYS+ 66 11.111% * 0.0326% (0.57 1.0 1.00 0.02 0.02) = 0.033% HD3 LYS+ 74 - QB LYS+ 66 11.111% * 0.0303% (0.53 1.0 1.00 0.02 0.02) = 0.030% HB2 LYS+ 74 - QB LYS+ 66 11.111% * 0.0216% (0.38 1.0 1.00 0.02 0.02) = 0.022% Peak 739 (2.87, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 4.53, residual support = 93.0: * T QE LYS+ 66 - QB LYS+ 66 25.000% * 99.6609% (1.00 10.00 4.55 93.36) = 99.661% kept T HB2 ASP- 76 - QB LYS+ 66 25.000% * 0.2219% (0.22 10.00 0.02 0.02) = 0.222% HB3 ASN 35 - QB LYS+ 66 25.000% * 0.0864% (0.87 1.00 0.02 0.02) = 0.086% HB2 ASN 69 - QB LYS+ 66 25.000% * 0.0308% (0.31 1.00 0.02 0.19) = 0.031% Peak 746 (4.07, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 0.928, support = 4.36, residual support = 87.2: * O T HA LYS+ 66 - QG LYS+ 66 12.500% * 92.2133% (1.00 10.0 10.00 4.41 93.36) = 92.213% kept T HA LYS+ 66 - HG LEU 67 12.500% * 7.0987% (0.08 1.0 10.00 4.06 16.05) = 7.099% kept HA LYS+ 81 - QG LYS+ 66 12.500% * 0.5433% (0.15 1.0 1.00 0.76 0.37) = 0.543% HA GLU- 36 - QG LYS+ 66 12.500% * 0.0938% (0.22 1.0 1.00 0.09 0.02) = 0.094% HA LYS+ 81 - HG LEU 67 12.500% * 0.0359% (0.01 1.0 1.00 0.66 0.64) = 0.036% HA1 GLY 16 - QG LYS+ 66 12.500% * 0.0125% (0.14 1.0 1.00 0.02 0.02) = 0.012% HA GLU- 36 - HG LEU 67 12.500% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.002% HA1 GLY 16 - HG LEU 67 12.500% * 0.0010% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 747 (1.82, 1.44, 25.66 ppm): 18 chemical-shift based assignments, quality = 0.93, support = 3.79, residual support = 71.8: * O T QB LYS+ 66 - QG LYS+ 66 5.556% * 73.1186% (1.00 10.0 10.00 4.34 93.36) = 73.119% kept T HB VAL 41 - QG LYS+ 66 5.556% * 14.6771% (0.95 1.0 10.00 0.42 0.37) = 14.677% kept QB LYS+ 65 - QG LYS+ 66 5.556% * 10.6407% (0.57 1.0 1.00 5.14 32.74) = 10.641% kept HG2 PRO 93 - QG LYS+ 66 5.556% * 0.7084% (0.90 1.0 1.00 0.22 0.02) = 0.708% T QB LYS+ 102 - QG LYS+ 66 5.556% * 0.5023% (0.69 1.0 10.00 0.02 0.02) = 0.502% HG12 ILE 103 - QG LYS+ 66 5.556% * 0.0611% (0.84 1.0 1.00 0.02 0.02) = 0.061% T QB LYS+ 66 - HG LEU 67 5.556% * 0.0563% (0.08 1.0 10.00 0.02 16.05) = 0.056% T HB VAL 41 - HG LEU 67 5.556% * 0.0532% (0.07 1.0 10.00 0.02 0.02) = 0.053% HB3 PRO 52 - QG LYS+ 66 5.556% * 0.0414% (0.57 1.0 1.00 0.02 0.02) = 0.041% HG LEU 123 - QG LYS+ 66 5.556% * 0.0414% (0.57 1.0 1.00 0.02 0.02) = 0.041% T QB LYS+ 102 - HG LEU 67 5.556% * 0.0387% (0.05 1.0 10.00 0.02 0.02) = 0.039% HB2 LEU 71 - QG LYS+ 66 5.556% * 0.0385% (0.53 1.0 1.00 0.02 0.02) = 0.038% HG2 PRO 93 - HG LEU 67 5.556% * 0.0050% (0.07 1.0 1.00 0.02 0.02) = 0.005% HG12 ILE 103 - HG LEU 67 5.556% * 0.0047% (0.06 1.0 1.00 0.02 0.02) = 0.005% HB3 PRO 52 - HG LEU 67 5.556% * 0.0032% (0.04 1.0 1.00 0.02 0.02) = 0.003% HG LEU 123 - HG LEU 67 5.556% * 0.0032% (0.04 1.0 1.00 0.02 0.02) = 0.003% QB LYS+ 65 - HG LEU 67 5.556% * 0.0032% (0.04 1.0 1.00 0.02 0.17) = 0.003% HB2 LEU 71 - HG LEU 67 5.556% * 0.0030% (0.04 1.0 1.00 0.02 0.02) = 0.003% Peak 749 (1.44, 1.44, 25.66 ppm): 2 diagonal assignments: * QG LYS+ 66 - QG LYS+ 66 (1.00) kept HG LEU 67 - HG LEU 67 (0.03) kept Peak 750 (1.51, 1.44, 25.66 ppm): 18 chemical-shift based assignments, quality = 0.9, support = 3.57, residual support = 80.6: * O T QD LYS+ 66 - QG LYS+ 66 5.556% * 81.1925% (1.00 10.0 10.00 3.59 93.36) = 81.192% kept HG2 LYS+ 65 - QG LYS+ 66 5.556% * 11.5264% (0.73 1.0 1.00 3.91 32.74) = 11.526% kept T QD LYS+ 66 - HG LEU 67 5.556% * 6.2503% (0.08 1.0 10.00 3.34 16.05) = 6.250% kept T HD2 LYS+ 121 - QG LYS+ 66 5.556% * 0.6501% (0.80 1.0 10.00 0.02 0.02) = 0.650% HG LEU 104 - QG LYS+ 66 5.556% * 0.0558% (0.69 1.0 1.00 0.02 0.02) = 0.056% HB3 LYS+ 121 - QG LYS+ 66 5.556% * 0.0558% (0.69 1.0 1.00 0.02 0.02) = 0.056% QG2 THR 26 - QG LYS+ 66 5.556% * 0.0525% (0.65 1.0 1.00 0.02 0.02) = 0.053% T HD2 LYS+ 121 - HG LEU 67 5.556% * 0.0500% (0.06 1.0 10.00 0.02 0.02) = 0.050% HB3 LYS+ 111 - QG LYS+ 66 5.556% * 0.0460% (0.57 1.0 1.00 0.02 0.02) = 0.046% HD3 LYS+ 74 - QG LYS+ 66 5.556% * 0.0427% (0.53 1.0 1.00 0.02 0.02) = 0.043% HB2 LYS+ 74 - QG LYS+ 66 5.556% * 0.0305% (0.38 1.0 1.00 0.02 0.02) = 0.030% T HB2 LYS+ 74 - HG LEU 67 5.556% * 0.0235% (0.03 1.0 10.00 0.02 0.02) = 0.023% HG2 LYS+ 65 - HG LEU 67 5.556% * 0.0045% (0.06 1.0 1.00 0.02 0.17) = 0.005% HB3 LYS+ 121 - HG LEU 67 5.556% * 0.0043% (0.05 1.0 1.00 0.02 0.02) = 0.004% HG LEU 104 - HG LEU 67 5.556% * 0.0043% (0.05 1.0 1.00 0.02 0.02) = 0.004% QG2 THR 26 - HG LEU 67 5.556% * 0.0040% (0.05 1.0 1.00 0.02 0.02) = 0.004% HB3 LYS+ 111 - HG LEU 67 5.556% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.004% HD3 LYS+ 74 - HG LEU 67 5.556% * 0.0033% (0.04 1.0 1.00 0.02 0.02) = 0.003% Peak 751 (2.87, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 0.931, support = 3.77, residual support = 87.5: * O T QE LYS+ 66 - QG LYS+ 66 12.500% * 92.5373% (1.00 10.0 10.00 3.80 93.36) = 92.537% kept T QE LYS+ 66 - HG LEU 67 12.500% * 7.1236% (0.08 1.0 10.00 3.44 16.05) = 7.124% kept T HB2 ASP- 76 - QG LYS+ 66 12.500% * 0.2060% (0.22 1.0 10.00 0.02 0.02) = 0.206% HB3 ASN 35 - QG LYS+ 66 12.500% * 0.0803% (0.87 1.0 1.00 0.02 0.02) = 0.080% HB2 ASN 69 - QG LYS+ 66 12.500% * 0.0286% (0.31 1.0 1.00 0.02 0.19) = 0.029% T HB2 ASP- 76 - HG LEU 67 12.500% * 0.0159% (0.02 1.0 10.00 0.02 1.10) = 0.016% HB3 ASN 35 - HG LEU 67 12.500% * 0.0062% (0.07 1.0 1.00 0.02 0.02) = 0.006% HB2 ASN 69 - HG LEU 67 12.500% * 0.0022% (0.02 1.0 1.00 0.02 3.02) = 0.002% Peak 752 (4.07, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 0.992, support = 4.28, residual support = 92.6: * T HA LYS+ 66 - QD LYS+ 66 12.500% * 99.1756% (1.00 10.00 4.31 93.36) = 99.176% kept HA LYS+ 81 - QD LYS+ 66 12.500% * 0.5804% (0.15 1.00 0.76 0.37) = 0.580% T HA LYS+ 66 - HD2 LYS+ 121 12.500% * 0.1233% (0.12 10.00 0.02 0.02) = 0.123% HA GLU- 36 - QD LYS+ 66 12.500% * 0.1009% (0.22 1.00 0.09 0.02) = 0.101% HA1 GLY 16 - QD LYS+ 66 12.500% * 0.0134% (0.14 1.00 0.02 0.02) = 0.013% HA GLU- 36 - HD2 LYS+ 121 12.500% * 0.0027% (0.03 1.00 0.02 0.02) = 0.003% HA LYS+ 81 - HD2 LYS+ 121 12.500% * 0.0019% (0.02 1.00 0.02 0.02) = 0.002% HA1 GLY 16 - HD2 LYS+ 121 12.500% * 0.0017% (0.02 1.00 0.02 0.02) = 0.002% Peak 753 (1.82, 1.51, 29.56 ppm): 18 chemical-shift based assignments, quality = 0.836, support = 4.41, residual support = 69.9: * O T QB LYS+ 66 - QD LYS+ 66 5.556% * 62.4670% (1.00 10.0 10.00 4.30 93.36) = 62.467% kept T QB LYS+ 65 - QD LYS+ 66 5.556% * 35.3660% (0.57 1.0 10.00 4.85 32.74) = 35.366% kept HB VAL 41 - QD LYS+ 66 5.556% * 1.2024% (0.95 1.0 1.00 0.41 0.37) = 1.202% kept HG2 PRO 93 - QD LYS+ 66 5.556% * 0.6052% (0.90 1.0 1.00 0.22 0.02) = 0.605% T QB LYS+ 66 - HD2 LYS+ 121 5.556% * 0.0777% (0.12 1.0 10.00 0.02 0.02) = 0.078% HG12 ILE 103 - QD LYS+ 66 5.556% * 0.0522% (0.84 1.0 1.00 0.02 0.02) = 0.052% T QB LYS+ 65 - HD2 LYS+ 121 5.556% * 0.0440% (0.07 1.0 10.00 0.02 0.02) = 0.044% QB LYS+ 102 - QD LYS+ 66 5.556% * 0.0429% (0.69 1.0 1.00 0.02 0.02) = 0.043% HB3 PRO 52 - QD LYS+ 66 5.556% * 0.0354% (0.57 1.0 1.00 0.02 0.02) = 0.035% HG LEU 123 - QD LYS+ 66 5.556% * 0.0354% (0.57 1.0 1.00 0.02 0.02) = 0.035% HB2 LEU 71 - QD LYS+ 66 5.556% * 0.0329% (0.53 1.0 1.00 0.02 0.02) = 0.033% HB VAL 41 - HD2 LYS+ 121 5.556% * 0.0073% (0.12 1.0 1.00 0.02 0.02) = 0.007% HG2 PRO 93 - HD2 LYS+ 121 5.556% * 0.0070% (0.11 1.0 1.00 0.02 0.02) = 0.007% HG12 ILE 103 - HD2 LYS+ 121 5.556% * 0.0065% (0.10 1.0 1.00 0.02 0.02) = 0.006% QB LYS+ 102 - HD2 LYS+ 121 5.556% * 0.0053% (0.09 1.0 1.00 0.02 0.02) = 0.005% HG LEU 123 - HD2 LYS+ 121 5.556% * 0.0044% (0.07 1.0 1.00 0.02 1.91) = 0.004% HB3 PRO 52 - HD2 LYS+ 121 5.556% * 0.0044% (0.07 1.0 1.00 0.02 0.02) = 0.004% HB2 LEU 71 - HD2 LYS+ 121 5.556% * 0.0041% (0.07 1.0 1.00 0.02 0.02) = 0.004% Peak 755 (1.44, 1.51, 29.56 ppm): 24 chemical-shift based assignments, quality = 0.834, support = 3.42, residual support = 67.4: * O T QG LYS+ 66 - QD LYS+ 66 4.167% * 66.5377% (1.00 10.0 10.00 3.59 93.36) = 66.538% kept T HG LEU 67 - QD LYS+ 66 4.167% * 24.9724% (0.38 1.0 10.00 3.34 16.05) = 24.972% kept HB3 LEU 67 - QD LYS+ 66 4.167% * 7.8786% (0.95 1.0 1.00 2.50 16.05) = 7.879% kept T QG LYS+ 66 - HD2 LYS+ 121 4.167% * 0.0827% (0.12 1.0 10.00 0.02 0.02) = 0.083% HG LEU 73 - QD LYS+ 66 4.167% * 0.0629% (0.95 1.0 1.00 0.02 0.02) = 0.063% HG2 LYS+ 102 - QD LYS+ 66 4.167% * 0.0577% (0.87 1.0 1.00 0.02 0.02) = 0.058% QB ALA 61 - QD LYS+ 66 4.167% * 0.0556% (0.84 1.0 1.00 0.02 0.02) = 0.056% HG LEU 80 - QD LYS+ 66 4.167% * 0.0430% (0.65 1.0 1.00 0.02 0.02) = 0.043% QB ALA 110 - QD LYS+ 66 4.167% * 0.0404% (0.61 1.0 1.00 0.02 0.02) = 0.040% T HB3 LEU 115 - HD2 LYS+ 121 4.167% * 0.0403% (0.06 1.0 10.00 0.02 0.11) = 0.040% T HG LEU 40 - HD2 LYS+ 121 4.167% * 0.0403% (0.06 1.0 10.00 0.02 0.02) = 0.040% HG12 ILE 19 - QD LYS+ 66 4.167% * 0.0350% (0.53 1.0 1.00 0.02 0.02) = 0.035% HB3 LEU 115 - QD LYS+ 66 4.167% * 0.0324% (0.49 1.0 1.00 0.02 0.59) = 0.032% HG LEU 40 - QD LYS+ 66 4.167% * 0.0324% (0.49 1.0 1.00 0.02 0.02) = 0.032% T HG LEU 67 - HD2 LYS+ 121 4.167% * 0.0311% (0.05 1.0 10.00 0.02 0.02) = 0.031% HB2 LEU 80 - QD LYS+ 66 4.167% * 0.0117% (0.18 1.0 1.00 0.02 0.02) = 0.012% HB3 LEU 67 - HD2 LYS+ 121 4.167% * 0.0078% (0.12 1.0 1.00 0.02 0.02) = 0.008% HG LEU 73 - HD2 LYS+ 121 4.167% * 0.0078% (0.12 1.0 1.00 0.02 0.24) = 0.008% HG2 LYS+ 102 - HD2 LYS+ 121 4.167% * 0.0072% (0.11 1.0 1.00 0.02 0.02) = 0.007% QB ALA 61 - HD2 LYS+ 121 4.167% * 0.0069% (0.10 1.0 1.00 0.02 0.02) = 0.007% HG LEU 80 - HD2 LYS+ 121 4.167% * 0.0054% (0.08 1.0 1.00 0.02 0.02) = 0.005% QB ALA 110 - HD2 LYS+ 121 4.167% * 0.0050% (0.08 1.0 1.00 0.02 0.02) = 0.005% HG12 ILE 19 - HD2 LYS+ 121 4.167% * 0.0044% (0.07 1.0 1.00 0.02 0.02) = 0.004% HB2 LEU 80 - HD2 LYS+ 121 4.167% * 0.0014% (0.02 1.0 1.00 0.02 0.02) = 0.001% Peak 756 (1.51, 1.51, 29.56 ppm): 2 diagonal assignments: * QD LYS+ 66 - QD LYS+ 66 (1.00) kept HD2 LYS+ 121 - HD2 LYS+ 121 (0.10) kept Peak 757 (2.87, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 3.77, residual support = 92.9: * O T QE LYS+ 66 - QD LYS+ 66 12.500% * 99.4957% (1.00 10.0 10.00 3.79 93.36) = 99.496% kept T HB2 ASP- 76 - QD LYS+ 66 12.500% * 0.2215% (0.22 1.0 10.00 0.02 0.02) = 0.222% T QE LYS+ 66 - HD2 LYS+ 121 12.500% * 0.1237% (0.12 1.0 10.00 0.02 0.02) = 0.124% HB3 ASN 35 - QD LYS+ 66 12.500% * 0.0863% (0.87 1.0 1.00 0.02 0.02) = 0.086% HB2 ASN 69 - QD LYS+ 66 12.500% * 0.0307% (0.31 1.0 1.00 0.02 0.19) = 0.031% T HB2 ASP- 76 - HD2 LYS+ 121 12.500% * 0.0275% (0.03 1.0 10.00 0.02 0.02) = 0.028% HB3 ASN 35 - HD2 LYS+ 121 12.500% * 0.0107% (0.11 1.0 1.00 0.02 0.02) = 0.011% HB2 ASN 69 - HD2 LYS+ 121 12.500% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.004% Peak 758 (4.07, 2.87, 42.12 ppm): 8 chemical-shift based assignments, quality = 0.997, support = 4.75, residual support = 93.0: * T HA LYS+ 66 - QE LYS+ 66 12.500% * 99.6520% (1.00 10.00 4.76 93.36) = 99.652% kept T HA LYS+ 66 - HB2 ASP- 76 12.500% * 0.2072% (0.21 10.00 0.02 0.02) = 0.207% HA GLU- 36 - QE LYS+ 66 12.500% * 0.1014% (0.22 1.00 0.09 0.02) = 0.101% HA LYS+ 81 - QE LYS+ 66 12.500% * 0.0154% (0.15 1.00 0.02 0.37) = 0.015% HA1 GLY 16 - QE LYS+ 66 12.500% * 0.0135% (0.14 1.00 0.02 0.02) = 0.013% HA GLU- 36 - HB2 ASP- 76 12.500% * 0.0046% (0.05 1.00 0.02 0.02) = 0.005% HA LYS+ 81 - HB2 ASP- 76 12.500% * 0.0032% (0.03 1.00 0.02 0.02) = 0.003% HA1 GLY 16 - HB2 ASP- 76 12.500% * 0.0028% (0.03 1.00 0.02 0.02) = 0.003% Peak 759 (1.82, 2.87, 42.12 ppm): 18 chemical-shift based assignments, quality = 0.94, support = 4.4, residual support = 83.5: * T QB LYS+ 66 - QE LYS+ 66 5.556% * 85.6123% (1.00 10.00 4.55 93.36) = 85.612% kept QB LYS+ 65 - QE LYS+ 66 5.556% * 10.9504% (0.57 1.00 4.52 32.74) = 10.950% kept HG2 PRO 93 - QE LYS+ 66 5.556% * 1.3270% (0.90 1.00 0.35 0.02) = 1.327% kept HB VAL 41 - QE LYS+ 66 5.556% * 1.0220% (0.95 1.00 0.25 0.37) = 1.022% kept HB2 LEU 71 - QE LYS+ 66 5.556% * 0.5836% (0.53 1.00 0.26 0.02) = 0.584% T QB LYS+ 66 - HB2 ASP- 76 5.556% * 0.1780% (0.21 10.00 0.02 0.02) = 0.178% HG12 ILE 103 - QE LYS+ 66 5.556% * 0.0715% (0.84 1.00 0.02 0.02) = 0.072% QB LYS+ 102 - QE LYS+ 66 5.556% * 0.0588% (0.69 1.00 0.02 0.02) = 0.059% HB3 PRO 52 - QE LYS+ 66 5.556% * 0.0485% (0.57 1.00 0.02 0.02) = 0.048% HG LEU 123 - QE LYS+ 66 5.556% * 0.0485% (0.57 1.00 0.02 0.02) = 0.048% HB VAL 41 - HB2 ASP- 76 5.556% * 0.0168% (0.20 1.00 0.02 0.02) = 0.017% HG2 PRO 93 - HB2 ASP- 76 5.556% * 0.0160% (0.19 1.00 0.02 0.02) = 0.016% HG12 ILE 103 - HB2 ASP- 76 5.556% * 0.0149% (0.17 1.00 0.02 0.02) = 0.015% QB LYS+ 102 - HB2 ASP- 76 5.556% * 0.0122% (0.14 1.00 0.02 0.02) = 0.012% HG LEU 123 - HB2 ASP- 76 5.556% * 0.0101% (0.12 1.00 0.02 0.02) = 0.010% QB LYS+ 65 - HB2 ASP- 76 5.556% * 0.0101% (0.12 1.00 0.02 0.02) = 0.010% HB3 PRO 52 - HB2 ASP- 76 5.556% * 0.0101% (0.12 1.00 0.02 0.02) = 0.010% HB2 LEU 71 - HB2 ASP- 76 5.556% * 0.0094% (0.11 1.00 0.02 0.02) = 0.009% Peak 761 (1.44, 2.87, 42.12 ppm): 24 chemical-shift based assignments, quality = 0.825, support = 3.57, residual support = 65.7: * O T QG LYS+ 66 - QE LYS+ 66 4.167% * 64.6252% (1.00 10.0 10.00 3.80 93.36) = 64.625% kept T HG LEU 67 - QE LYS+ 66 4.167% * 24.2545% (0.38 1.0 10.00 3.44 16.05) = 24.255% kept HB3 LEU 67 - QE LYS+ 66 4.167% * 9.2926% (0.95 1.0 1.00 3.04 16.05) = 9.293% kept HG LEU 73 - QE LYS+ 66 4.167% * 0.7921% (0.95 1.0 1.00 0.26 0.02) = 0.792% HB3 LEU 67 - HB2 ASP- 76 4.167% * 0.4766% (0.20 1.0 1.00 0.75 1.10) = 0.477% T QG LYS+ 66 - HB2 ASP- 76 4.167% * 0.1344% (0.21 1.0 10.00 0.02 0.02) = 0.134% HG2 LYS+ 102 - QE LYS+ 66 4.167% * 0.0561% (0.87 1.0 1.00 0.02 0.02) = 0.056% QB ALA 61 - QE LYS+ 66 4.167% * 0.0540% (0.84 1.0 1.00 0.02 0.02) = 0.054% T HG LEU 67 - HB2 ASP- 76 4.167% * 0.0504% (0.08 1.0 10.00 0.02 1.10) = 0.050% HG LEU 80 - QE LYS+ 66 4.167% * 0.0418% (0.65 1.0 1.00 0.02 0.02) = 0.042% QB ALA 110 - QE LYS+ 66 4.167% * 0.0392% (0.61 1.0 1.00 0.02 0.02) = 0.039% HG12 ILE 19 - QE LYS+ 66 4.167% * 0.0340% (0.53 1.0 1.00 0.02 0.02) = 0.034% HB3 LEU 115 - QE LYS+ 66 4.167% * 0.0315% (0.49 1.0 1.00 0.02 0.59) = 0.031% HG LEU 40 - QE LYS+ 66 4.167% * 0.0315% (0.49 1.0 1.00 0.02 0.02) = 0.031% HG LEU 73 - HB2 ASP- 76 4.167% * 0.0127% (0.20 1.0 1.00 0.02 0.02) = 0.013% HG2 LYS+ 102 - HB2 ASP- 76 4.167% * 0.0117% (0.18 1.0 1.00 0.02 0.02) = 0.012% HB2 LEU 80 - QE LYS+ 66 4.167% * 0.0113% (0.18 1.0 1.00 0.02 0.02) = 0.011% QB ALA 61 - HB2 ASP- 76 4.167% * 0.0112% (0.17 1.0 1.00 0.02 0.02) = 0.011% HG LEU 80 - HB2 ASP- 76 4.167% * 0.0087% (0.13 1.0 1.00 0.02 0.29) = 0.009% QB ALA 110 - HB2 ASP- 76 4.167% * 0.0081% (0.13 1.0 1.00 0.02 0.02) = 0.008% HG12 ILE 19 - HB2 ASP- 76 4.167% * 0.0071% (0.11 1.0 1.00 0.02 0.02) = 0.007% HB3 LEU 115 - HB2 ASP- 76 4.167% * 0.0065% (0.10 1.0 1.00 0.02 0.02) = 0.007% HG LEU 40 - HB2 ASP- 76 4.167% * 0.0065% (0.10 1.0 1.00 0.02 0.02) = 0.007% HB2 LEU 80 - HB2 ASP- 76 4.167% * 0.0024% (0.04 1.0 1.00 0.02 0.29) = 0.002% Peak 762 (1.51, 2.87, 42.12 ppm): 18 chemical-shift based assignments, quality = 0.953, support = 3.74, residual support = 84.8: * O T QD LYS+ 66 - QE LYS+ 66 5.556% * 86.6257% (1.00 10.0 10.00 3.79 93.36) = 86.626% kept HG2 LYS+ 65 - QE LYS+ 66 5.556% * 11.9782% (0.73 1.0 1.00 3.81 32.74) = 11.978% kept T HD2 LYS+ 121 - QE LYS+ 66 5.556% * 0.6936% (0.80 1.0 10.00 0.02 0.02) = 0.694% T QD LYS+ 66 - HB2 ASP- 76 5.556% * 0.1801% (0.21 1.0 10.00 0.02 0.02) = 0.180% T HD2 LYS+ 121 - HB2 ASP- 76 5.556% * 0.1442% (0.17 1.0 10.00 0.02 0.02) = 0.144% HB3 LYS+ 121 - QE LYS+ 66 5.556% * 0.0595% (0.69 1.0 1.00 0.02 0.02) = 0.060% HG LEU 104 - QE LYS+ 66 5.556% * 0.0595% (0.69 1.0 1.00 0.02 0.02) = 0.060% QG2 THR 26 - QE LYS+ 66 5.556% * 0.0560% (0.65 1.0 1.00 0.02 0.02) = 0.056% HB3 LYS+ 111 - QE LYS+ 66 5.556% * 0.0490% (0.57 1.0 1.00 0.02 0.02) = 0.049% HD3 LYS+ 74 - QE LYS+ 66 5.556% * 0.0456% (0.53 1.0 1.00 0.02 0.02) = 0.046% HB2 LYS+ 74 - QE LYS+ 66 5.556% * 0.0325% (0.38 1.0 1.00 0.02 0.02) = 0.033% HG2 LYS+ 65 - HB2 ASP- 76 5.556% * 0.0131% (0.15 1.0 1.00 0.02 0.02) = 0.013% HB3 LYS+ 121 - HB2 ASP- 76 5.556% * 0.0124% (0.14 1.0 1.00 0.02 0.02) = 0.012% HG LEU 104 - HB2 ASP- 76 5.556% * 0.0124% (0.14 1.0 1.00 0.02 0.02) = 0.012% QG2 THR 26 - HB2 ASP- 76 5.556% * 0.0117% (0.13 1.0 1.00 0.02 0.02) = 0.012% HB3 LYS+ 111 - HB2 ASP- 76 5.556% * 0.0102% (0.12 1.0 1.00 0.02 0.02) = 0.010% HD3 LYS+ 74 - HB2 ASP- 76 5.556% * 0.0095% (0.11 1.0 1.00 0.02 0.02) = 0.009% HB2 LYS+ 74 - HB2 ASP- 76 5.556% * 0.0068% (0.08 1.0 1.00 0.02 0.02) = 0.007% Peak 763 (2.87, 2.87, 42.12 ppm): 2 diagonal assignments: * QE LYS+ 66 - QE LYS+ 66 (1.00) kept HB2 ASP- 76 - HB2 ASP- 76 (0.05) kept Peak 764 (4.72, 4.72, 64.19 ppm): 1 diagonal assignment: * HA PRO 68 - HA PRO 68 (1.00) kept Peak 765 (2.11, 4.72, 64.19 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 1.48, residual support = 31.3: * O T HB2 PRO 68 - HA PRO 68 25.000% * 98.6006% (0.84 10.0 10.00 1.50 31.74) = 98.601% kept T HB VAL 24 - HA PRO 68 25.000% * 1.1778% (1.00 1.0 10.00 0.02 0.02) = 1.178% kept QB GLN 32 - HA PRO 68 25.000% * 0.1157% (0.98 1.0 1.00 0.02 0.02) = 0.116% HG3 GLU- 100 - HA PRO 68 25.000% * 0.1059% (0.90 1.0 1.00 0.02 0.02) = 0.106% Peak 766 (4.72, 2.11, 31.99 ppm): 2 chemical-shift based assignments, quality = 0.829, support = 1.49, residual support = 31.5: * O T HA PRO 68 - HB2 PRO 68 50.000% * 99.1920% (0.84 10.0 10.00 1.50 31.74) = 99.192% kept T HA PRO 68 - HB VAL 24 50.000% * 0.8080% (0.68 1.0 10.00 0.02 0.02) = 0.808% Peak 767 (2.11, 2.11, 31.99 ppm): 2 diagonal assignments: * HB2 PRO 68 - HB2 PRO 68 (0.70) kept HB VAL 24 - HB VAL 24 (0.68) kept Peak 768 (4.68, 4.68, 53.57 ppm): 1 diagonal assignment: * HA ASN 69 - HA ASN 69 (1.00) kept Peak 769 (2.90, 4.68, 53.57 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.63, residual support = 56.3: * O T HB2 ASN 69 - HA ASN 69 20.000% * 99.7955% (1.00 10.0 10.00 3.63 56.41) = 99.795% kept HB2 ASP- 76 - HA ASN 69 20.000% * 0.0978% (0.98 1.0 1.00 0.02 0.02) = 0.098% HB2 ASP- 78 - HA ASN 69 20.000% * 0.0605% (0.61 1.0 1.00 0.02 0.02) = 0.061% QE LYS+ 66 - HA ASN 69 20.000% * 0.0308% (0.31 1.0 1.00 0.02 0.19) = 0.031% QE LYS+ 33 - HA ASN 69 20.000% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 770 (2.81, 4.68, 53.57 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 3.11, residual support = 55.6: * O T HB3 ASN 69 - HA ASN 69 25.000% * 98.5788% (1.00 10.0 10.00 3.15 56.41) = 98.579% kept HB2 PHE 72 - HA ASN 69 25.000% * 1.2670% (0.73 1.0 1.00 0.35 0.02) = 1.267% kept QB CYS 50 - HA ASN 69 25.000% * 0.0789% (0.80 1.0 1.00 0.02 0.02) = 0.079% QE LYS+ 74 - HA ASN 69 25.000% * 0.0753% (0.76 1.0 1.00 0.02 0.02) = 0.075% Peak 771 (4.68, 2.90, 37.49 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 3.63, residual support = 56.3: * O T HA ASN 69 - HB2 ASN 69 33.333% * 99.8126% (1.00 10.0 10.00 3.63 56.41) = 99.813% kept HA HIS 22 - HB2 ASN 69 33.333% * 0.0978% (0.98 1.0 1.00 0.02 0.02) = 0.098% HA VAL 43 - HB2 ASN 69 33.333% * 0.0895% (0.90 1.0 1.00 0.02 0.02) = 0.090% Peak 772 (2.90, 2.90, 37.49 ppm): 1 diagonal assignment: * HB2 ASN 69 - HB2 ASN 69 (1.00) kept Peak 773 (2.81, 2.90, 37.49 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.96, residual support = 56.3: * O T HB3 ASN 69 - HB2 ASN 69 25.000% * 99.7714% (1.00 10.0 10.00 3.97 56.41) = 99.771% kept QB CYS 50 - HB2 ASN 69 25.000% * 0.0799% (0.80 1.0 1.00 0.02 0.02) = 0.080% QE LYS+ 74 - HB2 ASN 69 25.000% * 0.0762% (0.76 1.0 1.00 0.02 0.02) = 0.076% HB2 PHE 72 - HB2 ASN 69 25.000% * 0.0724% (0.73 1.0 1.00 0.02 0.02) = 0.072% Peak 774 (4.68, 2.81, 37.49 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 3.14, residual support = 56.3: * O T HA ASN 69 - HB3 ASN 69 33.333% * 99.8126% (1.00 10.0 10.00 3.15 56.41) = 99.813% kept HA HIS 22 - HB3 ASN 69 33.333% * 0.0978% (0.98 1.0 1.00 0.02 0.02) = 0.098% HA VAL 43 - HB3 ASN 69 33.333% * 0.0895% (0.90 1.0 1.00 0.02 0.02) = 0.090% Peak 775 (2.90, 2.81, 37.49 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.96, residual support = 56.3: * O T HB2 ASN 69 - HB3 ASN 69 20.000% * 99.7955% (1.00 10.0 10.00 3.97 56.41) = 99.795% kept HB2 ASP- 76 - HB3 ASN 69 20.000% * 0.0978% (0.98 1.0 1.00 0.02 0.02) = 0.098% HB2 ASP- 78 - HB3 ASN 69 20.000% * 0.0605% (0.61 1.0 1.00 0.02 0.02) = 0.061% QE LYS+ 66 - HB3 ASN 69 20.000% * 0.0308% (0.31 1.0 1.00 0.02 0.19) = 0.031% QE LYS+ 33 - HB3 ASN 69 20.000% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 776 (2.81, 2.81, 37.49 ppm): 1 diagonal assignment: * HB3 ASN 69 - HB3 ASN 69 (1.00) kept Peak 777 (4.01, 4.01, 61.79 ppm): 3 diagonal assignments: * HA VAL 70 - HA VAL 70 (1.00) kept HB2 SER 82 - HB2 SER 82 (0.29) kept HA SER 48 - HA SER 48 (0.06) kept Peak 778 (2.20, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 0.961, support = 3.92, residual support = 65.9: * O T HB VAL 70 - HA VAL 70 4.762% * 93.0905% (1.00 10.0 10.00 4.20 70.77) = 93.090% kept T QG GLN 17 - HB2 SER 82 4.762% * 2.0114% (0.48 1.0 10.00 0.09 0.02) = 2.011% kept HB2 GLU- 25 - HA VAL 70 4.762% * 1.8632% (0.95 1.0 1.00 0.42 0.02) = 1.863% kept T HB VAL 70 - HA SER 48 4.762% * 1.1458% (0.23 1.0 10.00 0.11 0.02) = 1.146% kept T QG GLN 17 - HA VAL 70 4.762% * 0.9227% (0.99 1.0 10.00 0.02 0.24) = 0.923% T HB VAL 70 - HB2 SER 82 4.762% * 0.4511% (0.48 1.0 10.00 0.02 0.02) = 0.451% T QG GLN 17 - HA SER 48 4.762% * 0.2102% (0.23 1.0 10.00 0.02 0.02) = 0.210% HB2 MET 96 - HA VAL 70 4.762% * 0.0711% (0.76 1.0 1.00 0.02 0.02) = 0.071% HB2 GLU- 25 - HB2 SER 82 4.762% * 0.0427% (0.46 1.0 1.00 0.02 0.02) = 0.043% HB2 MET 96 - HB2 SER 82 4.762% * 0.0345% (0.37 1.0 1.00 0.02 0.02) = 0.034% HG2 GLU- 100 - HA VAL 70 4.762% * 0.0287% (0.31 1.0 1.00 0.02 0.02) = 0.029% HB3 ASP- 76 - HA VAL 70 4.762% * 0.0232% (0.25 1.0 1.00 0.02 0.02) = 0.023% HB2 GLU- 25 - HA SER 48 4.762% * 0.0201% (0.22 1.0 1.00 0.02 0.02) = 0.020% HB2 LYS+ 38 - HA VAL 70 4.762% * 0.0184% (0.20 1.0 1.00 0.02 0.02) = 0.018% HB2 MET 96 - HA SER 48 4.762% * 0.0162% (0.17 1.0 1.00 0.02 0.02) = 0.016% HG2 GLU- 100 - HB2 SER 82 4.762% * 0.0139% (0.15 1.0 1.00 0.02 0.02) = 0.014% HB3 ASP- 76 - HB2 SER 82 4.762% * 0.0112% (0.12 1.0 1.00 0.02 0.02) = 0.011% HB2 LYS+ 38 - HB2 SER 82 4.762% * 0.0089% (0.10 1.0 1.00 0.02 0.02) = 0.009% HG2 GLU- 100 - HA SER 48 4.762% * 0.0065% (0.07 1.0 1.00 0.02 0.02) = 0.007% HB3 ASP- 76 - HA SER 48 4.762% * 0.0053% (0.06 1.0 1.00 0.02 0.02) = 0.005% HB2 LYS+ 38 - HA SER 48 4.762% * 0.0042% (0.05 1.0 1.00 0.02 0.02) = 0.004% Peak 779 (0.86, 4.01, 61.79 ppm): 18 chemical-shift based assignments, quality = 0.97, support = 3.81, residual support = 50.2: * O T QG1 VAL 70 - HA VAL 70 5.556% * 63.6586% (1.00 10.0 10.00 4.66 70.77) = 63.659% kept T QG1 VAL 18 - HA VAL 70 5.556% * 20.4046% (0.98 1.0 10.00 0.65 0.26) = 20.405% kept QD1 LEU 71 - HA VAL 70 5.556% * 14.4984% (0.92 1.0 1.00 4.93 35.06) = 14.498% kept T QG1 VAL 70 - HB2 SER 82 5.556% * 0.3085% (0.48 1.0 10.00 0.02 0.02) = 0.308% T QG1 VAL 18 - HB2 SER 82 5.556% * 0.3024% (0.47 1.0 10.00 0.02 0.02) = 0.302% HB3 LEU 63 - HA VAL 70 5.556% * 0.1855% (0.57 1.0 1.00 0.10 0.02) = 0.186% T QG1 VAL 70 - HA SER 48 5.556% * 0.1450% (0.23 1.0 10.00 0.02 0.02) = 0.145% T QG1 VAL 18 - HA SER 48 5.556% * 0.1422% (0.22 1.0 10.00 0.02 0.02) = 0.142% T QD1 LEU 123 - HA SER 48 5.556% * 0.1339% (0.21 1.0 10.00 0.02 0.21) = 0.134% QD1 LEU 123 - HA VAL 70 5.556% * 0.0588% (0.92 1.0 1.00 0.02 0.02) = 0.059% HB3 LEU 104 - HA VAL 70 5.556% * 0.0386% (0.61 1.0 1.00 0.02 0.02) = 0.039% QD1 LEU 71 - HB2 SER 82 5.556% * 0.0285% (0.45 1.0 1.00 0.02 0.02) = 0.028% QD1 LEU 123 - HB2 SER 82 5.556% * 0.0285% (0.45 1.0 1.00 0.02 0.02) = 0.028% HB3 LEU 104 - HB2 SER 82 5.556% * 0.0187% (0.29 1.0 1.00 0.02 0.02) = 0.019% HB3 LEU 63 - HB2 SER 82 5.556% * 0.0175% (0.27 1.0 1.00 0.02 0.02) = 0.017% QD1 LEU 71 - HA SER 48 5.556% * 0.0134% (0.21 1.0 1.00 0.02 0.02) = 0.013% HB3 LEU 104 - HA SER 48 5.556% * 0.0088% (0.14 1.0 1.00 0.02 0.02) = 0.009% HB3 LEU 63 - HA SER 48 5.556% * 0.0082% (0.13 1.0 1.00 0.02 0.02) = 0.008% Peak 780 (0.19, 4.01, 61.79 ppm): 3 chemical-shift based assignments, quality = 0.795, support = 3.97, residual support = 70.3: * O T QG2 VAL 70 - HA VAL 70 33.333% * 99.2926% (0.80 10.0 10.00 4.00 70.77) = 99.293% kept T QG2 VAL 70 - HB2 SER 82 33.333% * 0.4812% (0.39 1.0 10.00 0.02 0.02) = 0.481% T QG2 VAL 70 - HA SER 48 33.333% * 0.2262% (0.18 1.0 10.00 0.02 0.02) = 0.226% Peak 781 (4.01, 2.20, 34.17 ppm): 18 chemical-shift based assignments, quality = 0.953, support = 4.09, residual support = 68.3: * O T HA VAL 70 - HB VAL 70 5.556% * 94.9507% (1.00 10.0 10.00 4.20 70.77) = 94.951% kept HA VAL 18 - QG GLN 17 5.556% * 2.5490% (0.13 1.0 1.00 4.21 42.97) = 2.549% kept HA VAL 18 - HB VAL 70 5.556% * 0.9912% (0.69 1.0 1.00 0.30 0.26) = 0.991% T HB2 SER 82 - HB VAL 70 5.556% * 0.5759% (0.61 1.0 10.00 0.02 0.02) = 0.576% T HA SER 48 - HB VAL 70 5.556% * 0.2368% (0.25 1.0 10.00 0.02 0.02) = 0.237% T HA VAL 70 - QG GLN 17 5.556% * 0.1764% (0.19 1.0 10.00 0.02 0.24) = 0.176% T HB2 SER 82 - QG GLN 17 5.556% * 0.1070% (0.11 1.0 10.00 0.02 0.02) = 0.107% HA GLN 116 - HB VAL 70 5.556% * 0.0950% (1.00 1.0 1.00 0.02 0.02) = 0.095% HA LYS+ 33 - HB VAL 70 5.556% * 0.0824% (0.87 1.0 1.00 0.02 0.02) = 0.082% HA GLU- 29 - HB VAL 70 5.556% * 0.0689% (0.73 1.0 1.00 0.02 0.02) = 0.069% HB2 SER 37 - HB VAL 70 5.556% * 0.0462% (0.49 1.0 1.00 0.02 0.02) = 0.046% T HA SER 48 - QG GLN 17 5.556% * 0.0440% (0.05 1.0 10.00 0.02 0.02) = 0.044% HA1 GLY 16 - HB VAL 70 5.556% * 0.0188% (0.20 1.0 1.00 0.02 0.02) = 0.019% HA GLN 116 - QG GLN 17 5.556% * 0.0176% (0.19 1.0 1.00 0.02 0.02) = 0.018% HA LYS+ 33 - QG GLN 17 5.556% * 0.0153% (0.16 1.0 1.00 0.02 0.02) = 0.015% HA GLU- 29 - QG GLN 17 5.556% * 0.0128% (0.13 1.0 1.00 0.02 0.02) = 0.013% HB2 SER 37 - QG GLN 17 5.556% * 0.0086% (0.09 1.0 1.00 0.02 0.02) = 0.009% HA1 GLY 16 - QG GLN 17 5.556% * 0.0035% (0.04 1.0 1.00 0.02 14.98) = 0.003% Peak 782 (2.20, 2.20, 34.17 ppm): 2 diagonal assignments: * HB VAL 70 - HB VAL 70 (1.00) kept QG GLN 17 - QG GLN 17 (0.18) kept Peak 783 (0.86, 2.20, 34.17 ppm): 12 chemical-shift based assignments, quality = 0.96, support = 4.51, residual support = 60.2: * O T QG1 VAL 70 - HB VAL 70 8.333% * 74.4990% (1.00 10.0 10.00 4.57 70.77) = 74.499% kept QD1 LEU 71 - HB VAL 70 8.333% * 18.0884% (0.92 1.0 1.00 5.26 35.06) = 18.088% kept QG1 VAL 18 - HB VAL 70 8.333% * 4.3501% (0.98 1.0 1.00 1.19 0.26) = 4.350% kept QG1 VAL 18 - QG GLN 17 8.333% * 2.7262% (0.18 1.0 1.00 4.02 42.97) = 2.726% kept T QG1 VAL 70 - QG GLN 17 8.333% * 0.1384% (0.19 1.0 10.00 0.02 0.24) = 0.138% QD1 LEU 123 - HB VAL 70 8.333% * 0.0688% (0.92 1.0 1.00 0.02 0.02) = 0.069% HB3 LEU 104 - HB VAL 70 8.333% * 0.0452% (0.61 1.0 1.00 0.02 0.02) = 0.045% HB3 LEU 63 - HB VAL 70 8.333% * 0.0422% (0.57 1.0 1.00 0.02 0.02) = 0.042% QD1 LEU 123 - QG GLN 17 8.333% * 0.0128% (0.17 1.0 1.00 0.02 0.02) = 0.013% QD1 LEU 71 - QG GLN 17 8.333% * 0.0128% (0.17 1.0 1.00 0.02 0.02) = 0.013% HB3 LEU 104 - QG GLN 17 8.333% * 0.0084% (0.11 1.0 1.00 0.02 0.02) = 0.008% HB3 LEU 63 - QG GLN 17 8.333% * 0.0078% (0.11 1.0 1.00 0.02 0.02) = 0.008% Peak 784 (0.19, 2.20, 34.17 ppm): 2 chemical-shift based assignments, quality = 0.799, support = 4.19, residual support = 70.6: * O T QG2 VAL 70 - HB VAL 70 50.000% * 99.8146% (0.80 10.0 10.00 4.20 70.77) = 99.815% kept T QG2 VAL 70 - QG GLN 17 50.000% * 0.1854% (0.15 1.0 10.00 0.02 0.24) = 0.185% Peak 785 (4.01, 0.86, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.95, support = 4.07, residual support = 61.1: * O T HA VAL 70 - QG1 VAL 70 11.111% * 86.2247% (1.00 10.0 10.00 4.66 70.77) = 86.225% kept T HA VAL 18 - QG1 VAL 70 11.111% * 12.7546% (0.69 1.0 10.00 0.43 0.26) = 12.755% kept T HB2 SER 82 - QG1 VAL 70 11.111% * 0.5230% (0.61 1.0 10.00 0.02 0.02) = 0.523% T HA SER 48 - QG1 VAL 70 11.111% * 0.2150% (0.25 1.0 10.00 0.02 0.02) = 0.215% HA GLN 116 - QG1 VAL 70 11.111% * 0.0862% (1.00 1.0 1.00 0.02 0.02) = 0.086% HA LYS+ 33 - QG1 VAL 70 11.111% * 0.0748% (0.87 1.0 1.00 0.02 0.02) = 0.075% HA GLU- 29 - QG1 VAL 70 11.111% * 0.0626% (0.73 1.0 1.00 0.02 0.02) = 0.063% HB2 SER 37 - QG1 VAL 70 11.111% * 0.0420% (0.49 1.0 1.00 0.02 0.02) = 0.042% HA1 GLY 16 - QG1 VAL 70 11.111% * 0.0171% (0.20 1.0 1.00 0.02 0.02) = 0.017% Peak 786 (2.20, 0.86, 24.07 ppm): 7 chemical-shift based assignments, quality = 0.988, support = 4.51, residual support = 69.9: * O T HB VAL 70 - QG1 VAL 70 14.286% * 98.7774% (1.00 10.0 10.00 4.57 70.77) = 98.777% kept T QG GLN 17 - QG1 VAL 70 14.286% * 0.9790% (0.99 1.0 10.00 0.02 0.24) = 0.979% HB2 GLU- 25 - QG1 VAL 70 14.286% * 0.0934% (0.95 1.0 1.00 0.02 0.02) = 0.093% HB2 MET 96 - QG1 VAL 70 14.286% * 0.0755% (0.76 1.0 1.00 0.02 0.02) = 0.075% HG2 GLU- 100 - QG1 VAL 70 14.286% * 0.0305% (0.31 1.0 1.00 0.02 0.02) = 0.030% HB3 ASP- 76 - QG1 VAL 70 14.286% * 0.0246% (0.25 1.0 1.00 0.02 0.02) = 0.025% HB2 LYS+ 38 - QG1 VAL 70 14.286% * 0.0195% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 787 (0.86, 0.86, 24.07 ppm): 1 diagonal assignment: * QG1 VAL 70 - QG1 VAL 70 (1.00) kept Peak 788 (0.19, 0.86, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 4.64, residual support = 70.8: * O T QG2 VAL 70 - QG1 VAL 70 100.000% *100.0000% (0.80 10.0 10.00 4.64 70.77) = 100.000% kept Peak 789 (4.01, 0.19, 22.28 ppm): 9 chemical-shift based assignments, quality = 0.528, support = 3.85, residual support = 67.9: * O T HA VAL 70 - QG2 VAL 70 11.111% * 95.9662% (0.54 10.0 10.00 4.00 70.77) = 95.966% kept HA VAL 18 - QG2 VAL 70 11.111% * 1.9540% (0.37 1.0 1.00 0.59 0.26) = 1.954% kept HA GLN 116 - QG2 VAL 70 11.111% * 1.0398% (0.54 1.0 1.00 0.22 0.02) = 1.040% kept T HB2 SER 82 - QG2 VAL 70 11.111% * 0.5821% (0.33 1.0 10.00 0.02 0.02) = 0.582% T HA SER 48 - QG2 VAL 70 11.111% * 0.2393% (0.13 1.0 10.00 0.02 0.02) = 0.239% HA LYS+ 33 - QG2 VAL 70 11.111% * 0.0832% (0.47 1.0 1.00 0.02 0.02) = 0.083% HA GLU- 29 - QG2 VAL 70 11.111% * 0.0697% (0.39 1.0 1.00 0.02 0.02) = 0.070% HB2 SER 37 - QG2 VAL 70 11.111% * 0.0467% (0.26 1.0 1.00 0.02 0.02) = 0.047% HA1 GLY 16 - QG2 VAL 70 11.111% * 0.0190% (0.11 1.0 1.00 0.02 0.02) = 0.019% Peak 790 (2.20, 0.19, 22.28 ppm): 7 chemical-shift based assignments, quality = 0.53, support = 4.08, residual support = 68.6: * O T HB VAL 70 - QG2 VAL 70 14.286% * 96.9731% (0.54 10.0 10.00 4.20 70.77) = 96.973% kept HB2 GLU- 25 - QG2 VAL 70 14.286% * 1.9184% (0.51 1.0 1.00 0.42 0.02) = 1.918% kept T QG GLN 17 - QG2 VAL 70 14.286% * 0.9611% (0.53 1.0 10.00 0.02 0.24) = 0.961% HB2 MET 96 - QG2 VAL 70 14.286% * 0.0741% (0.41 1.0 1.00 0.02 0.02) = 0.074% HG2 GLU- 100 - QG2 VAL 70 14.286% * 0.0299% (0.17 1.0 1.00 0.02 0.02) = 0.030% HB3 ASP- 76 - QG2 VAL 70 14.286% * 0.0242% (0.13 1.0 1.00 0.02 0.02) = 0.024% HB2 LYS+ 38 - QG2 VAL 70 14.286% * 0.0192% (0.11 1.0 1.00 0.02 0.02) = 0.019% Peak 791 (0.86, 0.19, 22.28 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 4.69, residual support = 59.4: * O T QG1 VAL 70 - QG2 VAL 70 16.667% * 74.0551% (0.54 10.0 10.00 4.64 70.77) = 74.055% kept QD1 LEU 71 - QG2 VAL 70 16.667% * 19.9500% (0.50 1.0 1.00 5.84 35.06) = 19.950% kept QG1 VAL 18 - QG2 VAL 70 16.667% * 5.6658% (0.53 1.0 1.00 1.56 0.26) = 5.666% kept HB3 LEU 63 - QG2 VAL 70 16.667% * 0.2158% (0.30 1.0 1.00 0.10 0.02) = 0.216% QD1 LEU 123 - QG2 VAL 70 16.667% * 0.0684% (0.50 1.0 1.00 0.02 0.02) = 0.068% HB3 LEU 104 - QG2 VAL 70 16.667% * 0.0449% (0.33 1.0 1.00 0.02 0.02) = 0.045% Peak 792 (0.19, 0.19, 22.28 ppm): 1 diagonal assignment: * QG2 VAL 70 - QG2 VAL 70 (0.43) kept Peak 793 (4.65, 4.65, 54.05 ppm): 1 diagonal assignment: * HA LEU 71 - HA LEU 71 (1.00) kept Peak 794 (1.80, 4.65, 54.05 ppm): 8 chemical-shift based assignments, quality = 0.996, support = 5.4, residual support = 129.8: * O T HB2 LEU 71 - HA LEU 71 12.500% * 99.5520% (1.00 10.0 10.00 5.43 130.39) = 99.552% kept QB LYS+ 65 - HA LEU 71 12.500% * 0.0993% (1.00 1.0 1.00 0.02 0.02) = 0.099% QB LYS+ 102 - HA LEU 71 12.500% * 0.0961% (0.97 1.0 1.00 0.02 0.02) = 0.096% HG2 PRO 93 - HA LEU 71 12.500% * 0.0797% (0.80 1.0 1.00 0.02 0.02) = 0.080% HB3 GLN 17 - HA LEU 71 12.500% * 0.0644% (0.65 1.0 1.00 0.02 0.02) = 0.064% QB LYS+ 66 - HA LEU 71 12.500% * 0.0524% (0.53 1.0 1.00 0.02 0.02) = 0.052% HB VAL 41 - HA LEU 71 12.500% * 0.0340% (0.34 1.0 1.00 0.02 1.35) = 0.034% HG12 ILE 103 - HA LEU 71 12.500% * 0.0222% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 795 (1.20, 4.65, 54.05 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 4.42, residual support = 130.0: * O T HB3 LEU 71 - HA LEU 71 16.667% * 99.6783% (1.00 10.0 10.00 4.43 130.39) = 99.678% kept HD2 LYS+ 112 - HA LEU 71 16.667% * 0.0988% (0.99 1.0 1.00 0.02 0.02) = 0.099% QG2 THR 94 - HA LEU 71 16.667% * 0.0724% (0.73 1.0 1.00 0.02 0.02) = 0.072% HB3 LYS+ 112 - HA LEU 71 16.667% * 0.0685% (0.69 1.0 1.00 0.02 0.02) = 0.068% HG3 LYS+ 111 - HA LEU 71 16.667% * 0.0447% (0.45 1.0 1.00 0.02 0.02) = 0.045% HG12 ILE 89 - HA LEU 71 16.667% * 0.0374% (0.38 1.0 1.00 0.02 0.02) = 0.037% Peak 796 (0.86, 4.65, 54.05 ppm): 6 chemical-shift based assignments, quality = 0.983, support = 4.27, residual support = 112.4: * T QD1 LEU 71 - HA LEU 71 16.667% * 81.6193% (1.00 10.00 4.27 130.39) = 81.619% kept QG1 VAL 70 - HA LEU 71 16.667% * 17.0819% (0.92 1.00 4.53 35.06) = 17.082% kept QG1 VAL 18 - HA LEU 71 16.667% * 1.1212% (0.84 1.00 0.33 0.10) = 1.121% kept QD1 LEU 123 - HA LEU 71 16.667% * 0.0816% (1.00 1.00 0.02 0.02) = 0.082% HB3 LEU 104 - HA LEU 71 16.667% * 0.0682% (0.84 1.00 0.02 0.02) = 0.068% HB3 LEU 63 - HA LEU 71 16.667% * 0.0278% (0.34 1.00 0.02 0.02) = 0.028% Peak 797 (0.96, 4.65, 54.05 ppm): 7 chemical-shift based assignments, quality = 0.976, support = 4.81, residual support = 120.7: * T QD2 LEU 71 - HA LEU 71 14.286% * 92.5077% (1.00 10.00 5.11 130.39) = 92.508% kept HG3 LYS+ 74 - HA LEU 71 14.286% * 4.7662% (0.69 1.00 1.50 2.12) = 4.766% kept QD1 LEU 67 - HA LEU 71 14.286% * 1.2911% (0.45 1.00 0.62 0.02) = 1.291% kept QD1 ILE 103 - HA LEU 71 14.286% * 1.2645% (0.98 1.00 0.28 0.02) = 1.264% kept QG2 ILE 119 - HA LEU 71 14.286% * 0.0802% (0.87 1.00 0.02 0.16) = 0.080% QG2 ILE 103 - HA LEU 71 14.286% * 0.0524% (0.57 1.00 0.02 0.02) = 0.052% QD2 LEU 40 - HA LEU 71 14.286% * 0.0380% (0.41 1.00 0.02 0.84) = 0.038% Peak 798 (4.65, 1.80, 44.15 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 5.42, residual support = 130.3: * O T HA LEU 71 - HB2 LEU 71 33.333% * 99.9402% (1.00 10.0 10.00 5.43 130.39) = 99.940% kept HA ALA 20 - HB2 LEU 71 33.333% * 0.0375% (0.38 1.0 1.00 0.02 0.02) = 0.038% HA VAL 43 - HB2 LEU 71 33.333% * 0.0223% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 799 (1.80, 1.80, 44.15 ppm): 1 diagonal assignment: * HB2 LEU 71 - HB2 LEU 71 (1.00) kept Peak 800 (1.20, 1.80, 44.15 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 4.96, residual support = 130.0: * O T HB3 LEU 71 - HB2 LEU 71 16.667% * 99.6783% (1.00 10.0 10.00 4.97 130.39) = 99.678% kept HD2 LYS+ 112 - HB2 LEU 71 16.667% * 0.0988% (0.99 1.0 1.00 0.02 0.02) = 0.099% QG2 THR 94 - HB2 LEU 71 16.667% * 0.0724% (0.73 1.0 1.00 0.02 0.02) = 0.072% HB3 LYS+ 112 - HB2 LEU 71 16.667% * 0.0685% (0.69 1.0 1.00 0.02 0.02) = 0.068% HG3 LYS+ 111 - HB2 LEU 71 16.667% * 0.0447% (0.45 1.0 1.00 0.02 0.02) = 0.045% HG12 ILE 89 - HB2 LEU 71 16.667% * 0.0374% (0.38 1.0 1.00 0.02 0.02) = 0.037% Peak 801 (0.86, 1.80, 44.15 ppm): 6 chemical-shift based assignments, quality = 0.97, support = 5.06, residual support = 108.9: * O T QD1 LEU 71 - HB2 LEU 71 16.667% * 78.4775% (1.00 10.0 10.00 5.20 130.39) = 78.477% kept QG1 VAL 70 - HB2 LEU 71 16.667% * 18.8350% (0.92 1.0 1.00 5.20 35.06) = 18.835% kept QG1 VAL 18 - HB2 LEU 71 16.667% * 1.3952% (0.84 1.0 1.00 0.43 0.10) = 1.395% kept HB3 LEU 63 - HB2 LEU 71 16.667% * 0.6225% (0.34 1.0 1.00 0.47 0.02) = 0.623% QD1 LEU 123 - HB2 LEU 71 16.667% * 0.6043% (1.00 1.0 1.00 0.15 0.02) = 0.604% HB3 LEU 104 - HB2 LEU 71 16.667% * 0.0655% (0.84 1.0 1.00 0.02 0.02) = 0.066% Peak 802 (0.96, 1.80, 44.15 ppm): 7 chemical-shift based assignments, quality = 0.982, support = 5.25, residual support = 126.6: * O T QD2 LEU 71 - HB2 LEU 71 14.286% * 97.0875% (1.00 10.0 10.00 5.39 130.39) = 97.087% kept QD1 LEU 67 - HB2 LEU 71 14.286% * 1.3550% (0.45 1.0 1.00 0.62 0.02) = 1.355% kept QD2 LEU 40 - HB2 LEU 71 14.286% * 1.2565% (0.41 1.0 1.00 0.63 0.84) = 1.256% kept QD1 ILE 103 - HB2 LEU 71 14.286% * 0.0952% (0.98 1.0 1.00 0.02 0.02) = 0.095% QG2 ILE 119 - HB2 LEU 71 14.286% * 0.0842% (0.87 1.0 1.00 0.02 0.16) = 0.084% HG3 LYS+ 74 - HB2 LEU 71 14.286% * 0.0667% (0.69 1.0 1.00 0.02 2.12) = 0.067% QG2 ILE 103 - HB2 LEU 71 14.286% * 0.0550% (0.57 1.0 1.00 0.02 0.02) = 0.055% Peak 803 (4.65, 1.20, 44.15 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 4.43, residual support = 130.3: * O T HA LEU 71 - HB3 LEU 71 33.333% * 99.9402% (1.00 10.0 10.00 4.43 130.39) = 99.940% kept HA ALA 20 - HB3 LEU 71 33.333% * 0.0375% (0.38 1.0 1.00 0.02 0.02) = 0.038% HA VAL 43 - HB3 LEU 71 33.333% * 0.0223% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 804 (1.80, 1.20, 44.15 ppm): 8 chemical-shift based assignments, quality = 0.994, support = 4.94, residual support = 129.5: * O T HB2 LEU 71 - HB3 LEU 71 12.500% * 99.3538% (1.00 10.0 10.00 4.97 130.39) = 99.354% kept T HG12 ILE 103 - HB3 LEU 71 12.500% * 0.2212% (0.22 1.0 10.00 0.02 0.02) = 0.221% QB LYS+ 65 - HB3 LEU 71 12.500% * 0.0991% (1.00 1.0 1.00 0.02 0.02) = 0.099% QB LYS+ 102 - HB3 LEU 71 12.500% * 0.0959% (0.97 1.0 1.00 0.02 0.02) = 0.096% HG2 PRO 93 - HB3 LEU 71 12.500% * 0.0796% (0.80 1.0 1.00 0.02 0.02) = 0.080% HB3 GLN 17 - HB3 LEU 71 12.500% * 0.0643% (0.65 1.0 1.00 0.02 0.02) = 0.064% QB LYS+ 66 - HB3 LEU 71 12.500% * 0.0523% (0.53 1.0 1.00 0.02 0.02) = 0.052% HB VAL 41 - HB3 LEU 71 12.500% * 0.0339% (0.34 1.0 1.00 0.02 1.35) = 0.034% Peak 805 (1.20, 1.20, 44.15 ppm): 1 diagonal assignment: * HB3 LEU 71 - HB3 LEU 71 (1.00) kept Peak 806 (0.86, 1.20, 44.15 ppm): 6 chemical-shift based assignments, quality = 0.983, support = 4.03, residual support = 112.1: * O T QD1 LEU 71 - HB3 LEU 71 16.667% * 81.3199% (1.00 10.0 10.00 3.96 130.39) = 81.320% kept QG1 VAL 70 - HB3 LEU 71 16.667% * 17.3861% (0.92 1.0 1.00 4.63 35.06) = 17.386% kept QG1 VAL 18 - HB3 LEU 71 16.667% * 1.1171% (0.84 1.0 1.00 0.33 0.10) = 1.117% kept QD1 LEU 123 - HB3 LEU 71 16.667% * 0.0813% (1.00 1.0 1.00 0.02 0.02) = 0.081% HB3 LEU 104 - HB3 LEU 71 16.667% * 0.0679% (0.84 1.0 1.00 0.02 0.02) = 0.068% HB3 LEU 63 - HB3 LEU 71 16.667% * 0.0277% (0.34 1.0 1.00 0.02 0.02) = 0.028% Peak 807 (0.96, 1.20, 44.15 ppm): 7 chemical-shift based assignments, quality = 0.989, support = 4.32, residual support = 128.2: * O T QD2 LEU 71 - HB3 LEU 71 14.286% * 98.2832% (1.00 10.0 10.00 4.38 130.39) = 98.283% kept QD1 LEU 67 - HB3 LEU 71 14.286% * 1.3717% (0.45 1.0 1.00 0.62 0.02) = 1.372% kept QD1 ILE 103 - HB3 LEU 71 14.286% * 0.0963% (0.98 1.0 1.00 0.02 0.02) = 0.096% QG2 ILE 119 - HB3 LEU 71 14.286% * 0.0853% (0.87 1.0 1.00 0.02 0.16) = 0.085% HG3 LYS+ 74 - HB3 LEU 71 14.286% * 0.0675% (0.69 1.0 1.00 0.02 2.12) = 0.068% QG2 ILE 103 - HB3 LEU 71 14.286% * 0.0556% (0.57 1.0 1.00 0.02 0.02) = 0.056% QD2 LEU 40 - HB3 LEU 71 14.286% * 0.0404% (0.41 1.0 1.00 0.02 0.84) = 0.040% Peak 808 (4.65, 0.86, 26.50 ppm): 3 chemical-shift based assignments, quality = 0.997, support = 4.26, residual support = 130.0: * T HA LEU 71 - QD1 LEU 71 33.333% * 99.7391% (1.00 10.00 4.27 130.39) = 99.739% kept HA ALA 20 - QD1 LEU 71 33.333% * 0.2387% (0.38 1.00 0.13 0.02) = 0.239% HA VAL 43 - QD1 LEU 71 33.333% * 0.0222% (0.22 1.00 0.02 0.02) = 0.022% Peak 809 (1.80, 0.86, 26.50 ppm): 8 chemical-shift based assignments, quality = 0.996, support = 5.17, residual support = 129.8: * O T HB2 LEU 71 - QD1 LEU 71 12.500% * 99.5520% (1.00 10.0 10.00 5.20 130.39) = 99.552% kept QB LYS+ 65 - QD1 LEU 71 12.500% * 0.0993% (1.00 1.0 1.00 0.02 0.02) = 0.099% QB LYS+ 102 - QD1 LEU 71 12.500% * 0.0961% (0.97 1.0 1.00 0.02 0.02) = 0.096% HG2 PRO 93 - QD1 LEU 71 12.500% * 0.0797% (0.80 1.0 1.00 0.02 0.02) = 0.080% HB3 GLN 17 - QD1 LEU 71 12.500% * 0.0644% (0.65 1.0 1.00 0.02 0.02) = 0.064% QB LYS+ 66 - QD1 LEU 71 12.500% * 0.0524% (0.53 1.0 1.00 0.02 0.02) = 0.052% HB VAL 41 - QD1 LEU 71 12.500% * 0.0340% (0.34 1.0 1.00 0.02 1.35) = 0.034% HG12 ILE 103 - QD1 LEU 71 12.500% * 0.0222% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 810 (1.20, 0.86, 26.50 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 3.94, residual support = 130.0: * O T HB3 LEU 71 - QD1 LEU 71 16.667% * 99.6783% (1.00 10.0 10.00 3.96 130.39) = 99.678% kept HD2 LYS+ 112 - QD1 LEU 71 16.667% * 0.0988% (0.99 1.0 1.00 0.02 0.02) = 0.099% QG2 THR 94 - QD1 LEU 71 16.667% * 0.0724% (0.73 1.0 1.00 0.02 0.02) = 0.072% HB3 LYS+ 112 - QD1 LEU 71 16.667% * 0.0685% (0.69 1.0 1.00 0.02 0.02) = 0.068% HG3 LYS+ 111 - QD1 LEU 71 16.667% * 0.0447% (0.45 1.0 1.00 0.02 0.02) = 0.045% HG12 ILE 89 - QD1 LEU 71 16.667% * 0.0374% (0.38 1.0 1.00 0.02 0.02) = 0.037% Peak 811 (0.86, 0.86, 26.50 ppm): 1 diagonal assignment: * QD1 LEU 71 - QD1 LEU 71 (1.00) kept Peak 812 (0.96, 0.86, 26.50 ppm): 7 chemical-shift based assignments, quality = 0.979, support = 4.22, residual support = 125.9: * O T QD2 LEU 71 - QD1 LEU 71 14.286% * 96.5662% (1.00 10.0 10.00 4.35 130.39) = 96.566% kept QD2 LEU 40 - QD1 LEU 71 14.286% * 1.7040% (0.41 1.0 1.00 0.86 0.84) = 1.704% kept QD1 LEU 67 - QD1 LEU 71 14.286% * 1.4304% (0.45 1.0 1.00 0.66 0.02) = 1.430% kept QD1 ILE 103 - QD1 LEU 71 14.286% * 0.0947% (0.98 1.0 1.00 0.02 0.02) = 0.095% QG2 ILE 119 - QD1 LEU 71 14.286% * 0.0838% (0.87 1.0 1.00 0.02 0.16) = 0.084% HG3 LYS+ 74 - QD1 LEU 71 14.286% * 0.0663% (0.69 1.0 1.00 0.02 2.12) = 0.066% QG2 ILE 103 - QD1 LEU 71 14.286% * 0.0547% (0.57 1.0 1.00 0.02 0.02) = 0.055% Peak 813 (4.65, 0.96, 23.45 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 5.1, residual support = 130.3: * T HA LEU 71 - QD2 LEU 71 33.333% * 99.9402% (1.00 10.00 5.11 130.39) = 99.940% kept HA ALA 20 - QD2 LEU 71 33.333% * 0.0375% (0.38 1.00 0.02 0.02) = 0.038% HA VAL 43 - QD2 LEU 71 33.333% * 0.0223% (0.22 1.00 0.02 0.02) = 0.022% Peak 814 (1.80, 0.96, 23.45 ppm): 8 chemical-shift based assignments, quality = 0.994, support = 5.36, residual support = 129.5: * O T HB2 LEU 71 - QD2 LEU 71 12.500% * 99.3538% (1.00 10.0 10.00 5.39 130.39) = 99.354% kept T HG12 ILE 103 - QD2 LEU 71 12.500% * 0.2212% (0.22 1.0 10.00 0.02 0.02) = 0.221% QB LYS+ 65 - QD2 LEU 71 12.500% * 0.0991% (1.00 1.0 1.00 0.02 0.02) = 0.099% QB LYS+ 102 - QD2 LEU 71 12.500% * 0.0959% (0.97 1.0 1.00 0.02 0.02) = 0.096% HG2 PRO 93 - QD2 LEU 71 12.500% * 0.0796% (0.80 1.0 1.00 0.02 0.02) = 0.080% HB3 GLN 17 - QD2 LEU 71 12.500% * 0.0643% (0.65 1.0 1.00 0.02 0.02) = 0.064% QB LYS+ 66 - QD2 LEU 71 12.500% * 0.0523% (0.53 1.0 1.00 0.02 0.02) = 0.052% HB VAL 41 - QD2 LEU 71 12.500% * 0.0339% (0.34 1.0 1.00 0.02 1.35) = 0.034% Peak 815 (1.20, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 0.993, support = 4.35, residual support = 129.4: * O T HB3 LEU 71 - QD2 LEU 71 16.667% * 99.2790% (1.00 10.0 10.00 4.38 130.39) = 99.279% kept T HG3 LYS+ 111 - QD2 LEU 71 16.667% * 0.4451% (0.45 1.0 10.00 0.02 0.02) = 0.445% HD2 LYS+ 112 - QD2 LEU 71 16.667% * 0.0984% (0.99 1.0 1.00 0.02 0.02) = 0.098% QG2 THR 94 - QD2 LEU 71 16.667% * 0.0721% (0.73 1.0 1.00 0.02 0.02) = 0.072% HB3 LYS+ 112 - QD2 LEU 71 16.667% * 0.0682% (0.69 1.0 1.00 0.02 0.02) = 0.068% HG12 ILE 89 - QD2 LEU 71 16.667% * 0.0373% (0.38 1.0 1.00 0.02 0.02) = 0.037% Peak 816 (0.86, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 0.984, support = 4.3, residual support = 111.2: * O T QD1 LEU 71 - QD2 LEU 71 16.667% * 80.6805% (1.00 10.0 10.00 4.35 130.39) = 80.680% kept QG1 VAL 70 - QD2 LEU 71 16.667% * 17.0660% (0.92 1.0 1.00 4.58 35.06) = 17.066% kept QG1 VAL 18 - QD2 LEU 71 16.667% * 1.0985% (0.84 1.0 1.00 0.33 0.10) = 1.098% kept QD1 LEU 123 - QD2 LEU 71 16.667% * 1.0602% (1.00 1.0 1.00 0.26 0.02) = 1.060% kept HB3 LEU 104 - QD2 LEU 71 16.667% * 0.0674% (0.84 1.0 1.00 0.02 0.02) = 0.067% HB3 LEU 63 - QD2 LEU 71 16.667% * 0.0275% (0.34 1.0 1.00 0.02 0.02) = 0.028% Peak 817 (0.96, 0.96, 23.45 ppm): 1 diagonal assignment: * QD2 LEU 71 - QD2 LEU 71 (1.00) kept Peak 818 (5.27, 5.27, 56.60 ppm): 1 diagonal assignment: * HA PHE 72 - HA PHE 72 (0.58) kept Peak 819 (2.83, 5.27, 56.60 ppm): 3 chemical-shift based assignments, quality = 0.634, support = 3.71, residual support = 78.1: * O T HB2 PHE 72 - HA PHE 72 33.333% * 94.6584% (0.64 10.0 10.00 3.85 80.26) = 94.658% kept HA ALA 64 - HA PHE 72 33.333% * 5.2991% (0.55 1.0 1.00 1.29 40.65) = 5.299% kept HB3 ASN 69 - HA PHE 72 33.333% * 0.0425% (0.29 1.0 1.00 0.02 0.02) = 0.043% Peak 820 (2.28, 5.27, 56.60 ppm): 8 chemical-shift based assignments, quality = 0.661, support = 4.29, residual support = 77.7: * O T HB3 PHE 72 - HA PHE 72 12.500% * 96.8438% (0.66 10.0 10.00 4.42 80.26) = 96.844% kept HB2 ASP- 44 - HA PHE 72 12.500% * 2.6964% (0.72 1.0 1.00 0.51 0.02) = 2.696% kept QG GLU- 15 - HA PHE 72 12.500% * 0.1107% (0.76 1.0 1.00 0.02 0.02) = 0.111% QG GLU- 14 - HA PHE 72 12.500% * 0.1031% (0.71 1.0 1.00 0.02 0.02) = 0.103% QG GLN 90 - HA PHE 72 12.500% * 0.0894% (0.61 1.0 1.00 0.02 0.02) = 0.089% QB MET 11 - HA PHE 72 12.500% * 0.0894% (0.61 1.0 1.00 0.02 0.02) = 0.089% HG12 ILE 119 - HA PHE 72 12.500% * 0.0501% (0.34 1.0 1.00 0.02 3.04) = 0.050% HB2 GLU- 29 - HA PHE 72 12.500% * 0.0172% (0.12 1.0 1.00 0.02 0.02) = 0.017% Peak 821 (5.27, 2.83, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.638, support = 3.85, residual support = 80.3: * O T HA PHE 72 - HB2 PHE 72 100.000% *100.0000% (0.64 10.0 10.00 3.85 80.26) = 100.000% kept Peak 822 (2.83, 2.83, 40.30 ppm): 1 diagonal assignment: * HB2 PHE 72 - HB2 PHE 72 (0.70) kept Peak 823 (2.28, 2.83, 40.30 ppm): 8 chemical-shift based assignments, quality = 0.72, support = 3.76, residual support = 79.8: * O T HB3 PHE 72 - HB2 PHE 72 12.500% * 99.4196% (0.72 10.0 10.00 3.78 80.26) = 99.420% kept QG GLU- 15 - HB2 PHE 72 12.500% * 0.1136% (0.83 1.0 1.00 0.02 0.02) = 0.114% HB2 ASP- 44 - HB2 PHE 72 12.500% * 0.1084% (0.79 1.0 1.00 0.02 0.02) = 0.108% QG GLU- 14 - HB2 PHE 72 12.500% * 0.1058% (0.77 1.0 1.00 0.02 0.02) = 0.106% QG GLN 90 - HB2 PHE 72 12.500% * 0.0918% (0.67 1.0 1.00 0.02 0.02) = 0.092% QB MET 11 - HB2 PHE 72 12.500% * 0.0918% (0.67 1.0 1.00 0.02 0.02) = 0.092% HG12 ILE 119 - HB2 PHE 72 12.500% * 0.0514% (0.37 1.0 1.00 0.02 3.04) = 0.051% HB2 GLU- 29 - HB2 PHE 72 12.500% * 0.0177% (0.13 1.0 1.00 0.02 0.02) = 0.018% Peak 824 (5.27, 2.28, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 4.42, residual support = 80.3: * O T HA PHE 72 - HB3 PHE 72 100.000% *100.0000% (0.66 10.0 10.00 4.42 80.26) = 100.000% kept Peak 825 (2.83, 2.28, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.714, support = 3.67, residual support = 75.9: * O T HB2 PHE 72 - HB3 PHE 72 33.333% * 89.1515% (0.72 10.0 10.00 3.78 80.26) = 89.152% kept HA ALA 64 - HB3 PHE 72 33.333% * 10.8084% (0.63 1.0 1.00 2.79 40.65) = 10.808% kept HB3 ASN 69 - HB3 PHE 72 33.333% * 0.0401% (0.33 1.0 1.00 0.02 0.02) = 0.040% Peak 826 (2.28, 2.28, 40.30 ppm): 1 diagonal assignment: * HB3 PHE 72 - HB3 PHE 72 (0.75) kept Peak 827 (5.57, 5.57, 52.40 ppm): 1 diagonal assignment: * HA LEU 73 - HA LEU 73 (1.00) kept Peak 828 (1.70, 5.57, 52.40 ppm): 10 chemical-shift based assignments, quality = 0.989, support = 4.94, residual support = 119.2: * O T HB2 LEU 73 - HA LEU 73 10.000% * 98.8837% (1.00 10.0 10.00 5.00 120.55) = 98.884% kept HB3 MET 92 - HA LEU 73 10.000% * 0.6257% (0.97 1.0 1.00 0.13 0.02) = 0.626% QD LYS+ 106 - HA LEU 73 10.000% * 0.0935% (0.95 1.0 1.00 0.02 0.39) = 0.094% QD LYS+ 99 - HA LEU 73 10.000% * 0.0913% (0.92 1.0 1.00 0.02 0.02) = 0.091% HD2 LYS+ 111 - HA LEU 73 10.000% * 0.0887% (0.90 1.0 1.00 0.02 0.15) = 0.089% HB2 LEU 123 - HA LEU 73 10.000% * 0.0640% (0.65 1.0 1.00 0.02 0.02) = 0.064% HG3 PRO 93 - HA LEU 73 10.000% * 0.0600% (0.61 1.0 1.00 0.02 0.02) = 0.060% QD LYS+ 102 - HA LEU 73 10.000% * 0.0407% (0.41 1.0 1.00 0.02 0.02) = 0.041% QG1 ILE 56 - HA LEU 73 10.000% * 0.0305% (0.31 1.0 1.00 0.02 0.34) = 0.031% HB3 LYS+ 99 - HA LEU 73 10.000% * 0.0220% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 829 (1.38, 5.57, 52.40 ppm): 15 chemical-shift based assignments, quality = 0.966, support = 4.92, residual support = 112.7: * O T HB3 LEU 73 - HA LEU 73 6.667% * 92.7574% (1.00 10.0 10.00 5.14 120.55) = 92.757% kept HB3 LYS+ 74 - HA LEU 73 6.667% * 3.4155% (0.18 1.0 1.00 4.21 24.09) = 3.416% kept HB VAL 42 - HA LEU 73 6.667% * 2.0184% (0.99 1.0 1.00 0.44 1.66) = 2.018% kept HB2 LYS+ 112 - HA LEU 73 6.667% * 1.2341% (0.98 1.0 1.00 0.27 1.98) = 1.234% kept HG3 LYS+ 102 - HA LEU 73 6.667% * 0.0926% (1.00 1.0 1.00 0.02 0.02) = 0.093% HG3 LYS+ 65 - HA LEU 73 6.667% * 0.0919% (0.99 1.0 1.00 0.02 0.02) = 0.092% HG3 LYS+ 33 - HA LEU 73 6.667% * 0.0895% (0.97 1.0 1.00 0.02 0.02) = 0.090% HG3 LYS+ 106 - HA LEU 73 6.667% * 0.0856% (0.92 1.0 1.00 0.02 0.39) = 0.086% QB ALA 12 - HA LEU 73 6.667% * 0.0600% (0.65 1.0 1.00 0.02 0.02) = 0.060% HB3 PRO 93 - HA LEU 73 6.667% * 0.0348% (0.38 1.0 1.00 0.02 0.02) = 0.035% QB LEU 98 - HA LEU 73 6.667% * 0.0348% (0.38 1.0 1.00 0.02 0.02) = 0.035% QB ALA 84 - HA LEU 73 6.667% * 0.0316% (0.34 1.0 1.00 0.02 0.02) = 0.032% HG LEU 98 - HA LEU 73 6.667% * 0.0231% (0.25 1.0 1.00 0.02 0.02) = 0.023% QB ALA 124 - HA LEU 73 6.667% * 0.0162% (0.18 1.0 1.00 0.02 0.02) = 0.016% HD3 LYS+ 121 - HA LEU 73 6.667% * 0.0143% (0.15 1.0 1.00 0.02 0.24) = 0.014% Peak 830 (0.58, 5.57, 52.40 ppm): 7 chemical-shift based assignments, quality = 0.944, support = 3.47, residual support = 69.3: * T QD1 LEU 73 - HA LEU 73 14.286% * 55.4524% (1.00 10.00 5.41 120.55) = 55.452% kept T QD1 LEU 63 - HA LEU 73 14.286% * 31.9808% (1.00 10.00 1.15 7.19) = 31.981% kept T QD1 LEU 104 - HA LEU 73 14.286% * 10.1386% (0.57 10.00 0.65 0.20) = 10.139% kept QD2 LEU 63 - HA LEU 73 14.286% * 2.1955% (0.57 1.00 1.40 7.19) = 2.195% kept QD2 LEU 115 - HA LEU 73 14.286% * 0.1786% (0.84 1.00 0.08 0.02) = 0.179% QD2 LEU 80 - HA LEU 73 14.286% * 0.0444% (0.80 1.00 0.02 0.02) = 0.044% QG1 VAL 83 - HA LEU 73 14.286% * 0.0097% (0.18 1.00 0.02 0.02) = 0.010% Peak 831 (0.78, 5.57, 52.40 ppm): 6 chemical-shift based assignments, quality = 0.934, support = 5.04, residual support = 100.2: * T QD2 LEU 73 - HA LEU 73 16.667% * 83.0989% (1.00 10.00 5.89 120.55) = 83.099% kept T HG3 LYS+ 121 - HA LEU 73 16.667% * 9.2108% (0.34 10.00 0.65 0.24) = 9.211% kept HG LEU 31 - HA LEU 73 16.667% * 4.9824% (0.97 1.00 1.24 0.50) = 4.982% kept QD1 ILE 56 - HA LEU 73 16.667% * 2.6475% (0.90 1.00 0.71 0.34) = 2.647% kept QG1 VAL 41 - HA LEU 73 16.667% * 0.0373% (0.45 1.00 0.02 0.02) = 0.037% QG1 VAL 43 - HA LEU 73 16.667% * 0.0231% (0.28 1.00 0.02 3.03) = 0.023% Peak 832 (5.57, 1.70, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 120.5: * O T HA LEU 73 - HB2 LEU 73 100.000% *100.0000% (1.00 10.0 10.00 5.00 120.55) = 100.000% kept Peak 833 (1.70, 1.70, 46.21 ppm): 1 diagonal assignment: * HB2 LEU 73 - HB2 LEU 73 (1.00) kept Peak 834 (1.38, 1.70, 46.21 ppm): 15 chemical-shift based assignments, quality = 0.935, support = 4.37, residual support = 107.3: * O T HB3 LEU 73 - HB2 LEU 73 6.667% * 88.3129% (1.00 10.0 10.00 4.78 120.55) = 88.313% kept HB VAL 42 - HB2 LEU 73 6.667% * 3.5179% (0.99 1.0 1.00 0.80 1.66) = 3.518% kept HB3 LYS+ 74 - HB2 LEU 73 6.667% * 3.0673% (0.18 1.0 1.00 3.97 24.09) = 3.067% kept HB2 LYS+ 112 - HB2 LEU 73 6.667% * 1.1750% (0.98 1.0 1.00 0.27 1.98) = 1.175% kept T HG3 LYS+ 102 - HB2 LEU 73 6.667% * 0.8812% (1.00 1.0 10.00 0.02 0.02) = 0.881% T HG3 LYS+ 65 - HB2 LEU 73 6.667% * 0.8753% (0.99 1.0 10.00 0.02 0.02) = 0.875% T HG3 LYS+ 33 - HB2 LEU 73 6.667% * 0.8523% (0.97 1.0 10.00 0.02 0.02) = 0.852% T HG3 LYS+ 106 - HB2 LEU 73 6.667% * 0.8152% (0.92 1.0 10.00 0.02 0.39) = 0.815% T HB3 PRO 93 - HB2 LEU 73 6.667% * 0.3314% (0.38 1.0 10.00 0.02 0.02) = 0.331% QB ALA 12 - HB2 LEU 73 6.667% * 0.0571% (0.65 1.0 1.00 0.02 0.02) = 0.057% QB LEU 98 - HB2 LEU 73 6.667% * 0.0331% (0.38 1.0 1.00 0.02 0.02) = 0.033% QB ALA 84 - HB2 LEU 73 6.667% * 0.0301% (0.34 1.0 1.00 0.02 0.02) = 0.030% HG LEU 98 - HB2 LEU 73 6.667% * 0.0220% (0.25 1.0 1.00 0.02 0.02) = 0.022% QB ALA 124 - HB2 LEU 73 6.667% * 0.0155% (0.18 1.0 1.00 0.02 0.02) = 0.015% HD3 LYS+ 121 - HB2 LEU 73 6.667% * 0.0136% (0.15 1.0 1.00 0.02 0.24) = 0.014% Peak 835 (0.58, 1.70, 46.21 ppm): 7 chemical-shift based assignments, quality = 0.95, support = 3.18, residual support = 61.1: * O T QD1 LEU 73 - HB2 LEU 73 14.286% * 48.2514% (1.00 10.0 10.00 5.00 120.55) = 48.251% kept T QD1 LEU 63 - HB2 LEU 73 14.286% * 40.4605% (1.00 1.0 10.00 1.68 7.19) = 40.461% kept T QD1 LEU 104 - HB2 LEU 73 14.286% * 11.1734% (0.57 1.0 10.00 0.82 0.20) = 11.173% kept QD2 LEU 115 - HB2 LEU 73 14.286% * 0.0403% (0.84 1.0 1.00 0.02 0.02) = 0.040% QD2 LEU 80 - HB2 LEU 73 14.286% * 0.0386% (0.80 1.0 1.00 0.02 0.02) = 0.039% QD2 LEU 63 - HB2 LEU 73 14.286% * 0.0273% (0.57 1.0 1.00 0.02 7.19) = 0.027% QG1 VAL 83 - HB2 LEU 73 14.286% * 0.0085% (0.18 1.0 1.00 0.02 0.02) = 0.008% Peak 836 (0.78, 1.70, 46.21 ppm): 6 chemical-shift based assignments, quality = 0.911, support = 3.96, residual support = 80.0: * O T QD2 LEU 73 - HB2 LEU 73 16.667% * 66.2373% (1.00 10.0 10.00 5.59 120.55) = 66.237% kept T QD1 ILE 56 - HB2 LEU 73 16.667% * 21.1028% (0.90 1.0 10.00 0.71 0.34) = 21.103% kept T HG3 LYS+ 121 - HB2 LEU 73 16.667% * 9.9822% (0.34 1.0 10.00 0.88 0.24) = 9.982% kept HG LEU 31 - HB2 LEU 73 16.667% * 2.6296% (0.97 1.0 1.00 0.82 0.50) = 2.630% kept QG1 VAL 41 - HB2 LEU 73 16.667% * 0.0297% (0.45 1.0 1.00 0.02 0.02) = 0.030% QG1 VAL 43 - HB2 LEU 73 16.667% * 0.0184% (0.28 1.0 1.00 0.02 3.03) = 0.018% Peak 837 (5.57, 1.38, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.14, residual support = 120.5: * O T HA LEU 73 - HB3 LEU 73 100.000% *100.0000% (1.00 10.0 10.00 5.14 120.55) = 100.000% kept Peak 838 (1.70, 1.38, 46.21 ppm): 10 chemical-shift based assignments, quality = 0.987, support = 4.5, residual support = 113.4: * O T HB2 LEU 73 - HB3 LEU 73 10.000% * 94.0770% (1.00 10.0 10.00 4.78 120.55) = 94.077% kept T HD2 LYS+ 111 - HB3 LEU 73 10.000% * 5.1017% (0.90 1.0 10.00 0.12 0.15) = 5.102% kept T QD LYS+ 102 - HB3 LEU 73 10.000% * 0.3868% (0.41 1.0 10.00 0.02 0.02) = 0.387% HB3 MET 92 - HB3 LEU 73 10.000% * 0.0908% (0.97 1.0 1.00 0.02 0.02) = 0.091% QD LYS+ 106 - HB3 LEU 73 10.000% * 0.0890% (0.95 1.0 1.00 0.02 0.39) = 0.089% QD LYS+ 99 - HB3 LEU 73 10.000% * 0.0868% (0.92 1.0 1.00 0.02 0.02) = 0.087% HB2 LEU 123 - HB3 LEU 73 10.000% * 0.0609% (0.65 1.0 1.00 0.02 0.02) = 0.061% HG3 PRO 93 - HB3 LEU 73 10.000% * 0.0571% (0.61 1.0 1.00 0.02 0.02) = 0.057% QG1 ILE 56 - HB3 LEU 73 10.000% * 0.0290% (0.31 1.0 1.00 0.02 0.34) = 0.029% HB3 LYS+ 99 - HB3 LEU 73 10.000% * 0.0209% (0.22 1.0 1.00 0.02 0.02) = 0.021% Peak 839 (1.38, 1.38, 46.21 ppm): 1 diagonal assignment: * HB3 LEU 73 - HB3 LEU 73 (1.00) kept Peak 840 (0.58, 1.38, 46.21 ppm): 7 chemical-shift based assignments, quality = 0.945, support = 2.99, residual support = 60.9: * O T QD1 LEU 73 - HB3 LEU 73 14.286% * 48.3149% (1.00 10.0 10.00 4.86 120.55) = 48.315% kept T QD1 LEU 63 - HB3 LEU 73 14.286% * 36.6036% (1.00 1.0 10.00 1.52 7.19) = 36.604% kept T QD1 LEU 104 - HB3 LEU 73 14.286% * 10.4164% (0.57 1.0 10.00 0.76 0.20) = 10.416% kept T QD2 LEU 80 - HB3 LEU 73 14.286% * 4.5890% (0.80 1.0 10.00 0.24 0.02) = 4.589% kept QD2 LEU 115 - HB3 LEU 73 14.286% * 0.0404% (0.84 1.0 1.00 0.02 0.02) = 0.040% QD2 LEU 63 - HB3 LEU 73 14.286% * 0.0274% (0.57 1.0 1.00 0.02 7.19) = 0.027% QG1 VAL 83 - HB3 LEU 73 14.286% * 0.0085% (0.18 1.0 1.00 0.02 0.02) = 0.008% Peak 841 (0.78, 1.38, 46.21 ppm): 6 chemical-shift based assignments, quality = 0.918, support = 4.84, residual support = 98.9: * O T QD2 LEU 73 - HB3 LEU 73 16.667% * 82.0247% (1.00 10.0 10.00 5.73 120.55) = 82.025% kept T HG3 LYS+ 121 - HB3 LEU 73 16.667% * 11.3678% (0.34 1.0 10.00 0.81 0.24) = 11.368% kept HG LEU 31 - HB3 LEU 73 16.667% * 3.2737% (0.97 1.0 1.00 0.83 0.50) = 3.274% kept QD1 ILE 56 - HB3 LEU 73 16.667% * 3.0690% (0.90 1.0 1.00 0.83 0.34) = 3.069% kept T QG1 VAL 43 - HB3 LEU 73 16.667% * 0.2281% (0.28 1.0 10.00 0.02 3.03) = 0.228% QG1 VAL 41 - HB3 LEU 73 16.667% * 0.0368% (0.45 1.0 1.00 0.02 0.02) = 0.037% Peak 842 (5.57, 0.58, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.964, support = 3.7, residual support = 75.3: * T HA LEU 73 - QD1 LEU 73 33.333% * 60.3947% (1.00 10.00 5.41 120.55) = 60.395% kept T HA LEU 73 - QD1 LEU 63 33.333% * 34.8311% (1.00 10.00 1.15 7.19) = 34.831% kept T HA LEU 73 - QD1 LEU 104 33.333% * 4.7742% (0.24 10.00 0.65 0.20) = 4.774% kept Peak 843 (1.70, 0.58, 26.34 ppm): 30 chemical-shift based assignments, quality = 0.954, support = 3.36, residual support = 65.8: * O T HB2 LEU 73 - QD1 LEU 73 3.333% * 51.7966% (1.00 10.0 10.00 5.00 120.55) = 51.797% kept T HB2 LEU 73 - QD1 LEU 63 3.333% * 43.4333% (1.00 1.0 10.00 1.68 7.19) = 43.433% kept T HB3 LYS+ 99 - QD1 LEU 104 3.333% * 2.4074% (0.05 1.0 10.00 1.71 9.37) = 2.407% kept QD LYS+ 99 - QD1 LEU 73 3.333% * 1.0000% (0.92 1.0 1.00 0.42 0.02) = 1.000% QD LYS+ 106 - QD1 LEU 73 3.333% * 0.4459% (0.95 1.0 1.00 0.18 0.39) = 0.446% QD LYS+ 99 - QD1 LEU 63 3.333% * 0.2483% (0.92 1.0 1.00 0.10 0.02) = 0.248% T HB2 LEU 73 - QD1 LEU 104 3.333% * 0.1268% (0.24 1.0 10.00 0.02 0.20) = 0.127% HB3 MET 92 - QD1 LEU 73 3.333% * 0.0500% (0.97 1.0 1.00 0.02 0.02) = 0.050% HB3 MET 92 - QD1 LEU 63 3.333% * 0.0500% (0.97 1.0 1.00 0.02 0.02) = 0.050% QD LYS+ 106 - QD1 LEU 63 3.333% * 0.0490% (0.95 1.0 1.00 0.02 0.02) = 0.049% HD2 LYS+ 111 - QD1 LEU 63 3.333% * 0.0465% (0.90 1.0 1.00 0.02 0.02) = 0.046% HD2 LYS+ 111 - QD1 LEU 73 3.333% * 0.0465% (0.90 1.0 1.00 0.02 0.15) = 0.046% HB2 LEU 123 - QD1 LEU 63 3.333% * 0.0335% (0.65 1.0 1.00 0.02 0.02) = 0.034% HB2 LEU 123 - QD1 LEU 73 3.333% * 0.0335% (0.65 1.0 1.00 0.02 0.02) = 0.034% HG3 PRO 93 - QD1 LEU 63 3.333% * 0.0314% (0.61 1.0 1.00 0.02 0.20) = 0.031% HG3 PRO 93 - QD1 LEU 73 3.333% * 0.0314% (0.61 1.0 1.00 0.02 0.02) = 0.031% QD LYS+ 102 - QD1 LEU 63 3.333% * 0.0213% (0.41 1.0 1.00 0.02 0.02) = 0.021% QD LYS+ 102 - QD1 LEU 73 3.333% * 0.0213% (0.41 1.0 1.00 0.02 0.02) = 0.021% QG1 ILE 56 - QD1 LEU 73 3.333% * 0.0160% (0.31 1.0 1.00 0.02 0.34) = 0.016% QG1 ILE 56 - QD1 LEU 63 3.333% * 0.0160% (0.31 1.0 1.00 0.02 0.02) = 0.016% HB3 MET 92 - QD1 LEU 104 3.333% * 0.0122% (0.24 1.0 1.00 0.02 0.02) = 0.012% QD LYS+ 106 - QD1 LEU 104 3.333% * 0.0120% (0.23 1.0 1.00 0.02 1.38) = 0.012% QD LYS+ 99 - QD1 LEU 104 3.333% * 0.0117% (0.23 1.0 1.00 0.02 9.37) = 0.012% HB3 LYS+ 99 - QD1 LEU 73 3.333% * 0.0115% (0.22 1.0 1.00 0.02 0.02) = 0.012% HB3 LYS+ 99 - QD1 LEU 63 3.333% * 0.0115% (0.22 1.0 1.00 0.02 0.02) = 0.012% HD2 LYS+ 111 - QD1 LEU 104 3.333% * 0.0114% (0.22 1.0 1.00 0.02 0.02) = 0.011% HB2 LEU 123 - QD1 LEU 104 3.333% * 0.0082% (0.16 1.0 1.00 0.02 0.02) = 0.008% HG3 PRO 93 - QD1 LEU 104 3.333% * 0.0077% (0.15 1.0 1.00 0.02 0.02) = 0.008% QD LYS+ 102 - QD1 LEU 104 3.333% * 0.0052% (0.10 1.0 1.00 0.02 0.15) = 0.005% QG1 ILE 56 - QD1 LEU 104 3.333% * 0.0039% (0.08 1.0 1.00 0.02 0.02) = 0.004% Peak 844 (1.38, 0.58, 26.34 ppm): 45 chemical-shift based assignments, quality = 0.953, support = 3.25, residual support = 66.5: * O T HB3 LEU 73 - QD1 LEU 73 2.222% * 52.4379% (1.00 10.0 10.00 4.86 120.55) = 52.438% kept T HB3 LEU 73 - QD1 LEU 63 2.222% * 39.7272% (1.00 1.0 10.00 1.52 7.19) = 39.727% kept HB VAL 42 - QD1 LEU 73 2.222% * 2.8124% (0.99 1.0 1.00 1.08 1.66) = 2.812% kept HB3 LYS+ 74 - QD1 LEU 73 2.222% * 1.7037% (0.18 1.0 1.00 3.71 24.09) = 1.704% kept QB LEU 98 - QD1 LEU 73 2.222% * 0.7308% (0.38 1.0 1.00 0.74 0.02) = 0.731% HB2 LYS+ 112 - QD1 LEU 73 2.222% * 0.6977% (0.98 1.0 1.00 0.27 1.98) = 0.698% HB VAL 42 - QD1 LEU 63 2.222% * 0.5080% (0.99 1.0 1.00 0.20 0.02) = 0.508% HG LEU 98 - QD1 LEU 73 2.222% * 0.2675% (0.25 1.0 1.00 0.41 0.02) = 0.268% HG LEU 98 - QD1 LEU 63 2.222% * 0.2147% (0.25 1.0 1.00 0.33 0.02) = 0.215% T HB3 LEU 73 - QD1 LEU 104 2.222% * 0.1284% (0.24 1.0 10.00 0.02 0.20) = 0.128% HG3 LYS+ 102 - QD1 LEU 63 2.222% * 0.0523% (1.00 1.0 1.00 0.02 0.02) = 0.052% HG3 LYS+ 102 - QD1 LEU 73 2.222% * 0.0523% (1.00 1.0 1.00 0.02 0.02) = 0.052% HG3 LYS+ 65 - QD1 LEU 63 2.222% * 0.0520% (0.99 1.0 1.00 0.02 1.40) = 0.052% HG3 LYS+ 65 - QD1 LEU 73 2.222% * 0.0520% (0.99 1.0 1.00 0.02 0.02) = 0.052% HB2 LYS+ 112 - QD1 LEU 63 2.222% * 0.0514% (0.98 1.0 1.00 0.02 0.16) = 0.051% HG3 LYS+ 33 - QD1 LEU 73 2.222% * 0.0506% (0.97 1.0 1.00 0.02 0.02) = 0.051% HG3 LYS+ 33 - QD1 LEU 63 2.222% * 0.0506% (0.97 1.0 1.00 0.02 0.02) = 0.051% HG3 LYS+ 106 - QD1 LEU 73 2.222% * 0.0484% (0.92 1.0 1.00 0.02 0.39) = 0.048% HG3 LYS+ 106 - QD1 LEU 63 2.222% * 0.0484% (0.92 1.0 1.00 0.02 0.02) = 0.048% QB ALA 12 - QD1 LEU 63 2.222% * 0.0339% (0.65 1.0 1.00 0.02 0.02) = 0.034% QB ALA 12 - QD1 LEU 73 2.222% * 0.0339% (0.65 1.0 1.00 0.02 0.02) = 0.034% QB LEU 98 - QD1 LEU 63 2.222% * 0.0197% (0.38 1.0 1.00 0.02 0.02) = 0.020% HB3 PRO 93 - QD1 LEU 73 2.222% * 0.0197% (0.38 1.0 1.00 0.02 0.02) = 0.020% HB3 PRO 93 - QD1 LEU 63 2.222% * 0.0197% (0.38 1.0 1.00 0.02 0.20) = 0.020% QB ALA 84 - QD1 LEU 73 2.222% * 0.0179% (0.34 1.0 1.00 0.02 0.02) = 0.018% QB ALA 84 - QD1 LEU 63 2.222% * 0.0179% (0.34 1.0 1.00 0.02 0.11) = 0.018% HG3 LYS+ 102 - QD1 LEU 104 2.222% * 0.0128% (0.24 1.0 1.00 0.02 0.15) = 0.013% HB VAL 42 - QD1 LEU 104 2.222% * 0.0127% (0.24 1.0 1.00 0.02 0.02) = 0.013% HG3 LYS+ 65 - QD1 LEU 104 2.222% * 0.0127% (0.24 1.0 1.00 0.02 0.02) = 0.013% HB2 LYS+ 112 - QD1 LEU 104 2.222% * 0.0126% (0.24 1.0 1.00 0.02 0.02) = 0.013% HG3 LYS+ 33 - QD1 LEU 104 2.222% * 0.0124% (0.24 1.0 1.00 0.02 0.02) = 0.012% HG3 LYS+ 106 - QD1 LEU 104 2.222% * 0.0118% (0.23 1.0 1.00 0.02 1.38) = 0.012% QB ALA 124 - QD1 LEU 63 2.222% * 0.0092% (0.18 1.0 1.00 0.02 0.02) = 0.009% HB3 LYS+ 74 - QD1 LEU 63 2.222% * 0.0092% (0.18 1.0 1.00 0.02 0.12) = 0.009% QB ALA 124 - QD1 LEU 73 2.222% * 0.0092% (0.18 1.0 1.00 0.02 0.02) = 0.009% QB ALA 12 - QD1 LEU 104 2.222% * 0.0083% (0.16 1.0 1.00 0.02 0.02) = 0.008% HD3 LYS+ 121 - QD1 LEU 63 2.222% * 0.0081% (0.15 1.0 1.00 0.02 0.02) = 0.008% HD3 LYS+ 121 - QD1 LEU 73 2.222% * 0.0081% (0.15 1.0 1.00 0.02 0.24) = 0.008% QB LEU 98 - QD1 LEU 104 2.222% * 0.0048% (0.09 1.0 1.00 0.02 11.45) = 0.005% HB3 PRO 93 - QD1 LEU 104 2.222% * 0.0048% (0.09 1.0 1.00 0.02 0.02) = 0.005% QB ALA 84 - QD1 LEU 104 2.222% * 0.0044% (0.08 1.0 1.00 0.02 0.02) = 0.004% HG LEU 98 - QD1 LEU 104 2.222% * 0.0032% (0.06 1.0 1.00 0.02 11.45) = 0.003% HB3 LYS+ 74 - QD1 LEU 104 2.222% * 0.0022% (0.04 1.0 1.00 0.02 0.14) = 0.002% QB ALA 124 - QD1 LEU 104 2.222% * 0.0022% (0.04 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 121 - QD1 LEU 104 2.222% * 0.0020% (0.04 1.0 1.00 0.02 0.02) = 0.002% Peak 845 (0.58, 0.58, 26.34 ppm): 3 diagonal assignments: * QD1 LEU 73 - QD1 LEU 73 (1.00) kept QD1 LEU 63 - QD1 LEU 63 (1.00) kept QD1 LEU 104 - QD1 LEU 104 (0.14) kept Peak 846 (0.78, 0.58, 26.34 ppm): 18 chemical-shift based assignments, quality = 0.913, support = 3.31, residual support = 52.6: * O T QD2 LEU 73 - QD1 LEU 73 5.556% * 41.1907% (1.00 10.0 10.00 5.68 120.55) = 41.191% kept T QD2 LEU 73 - QD1 LEU 63 5.556% * 40.6903% (1.00 1.0 10.00 1.98 7.19) = 40.690% kept T HG3 LYS+ 121 - QD1 LEU 73 5.556% * 5.3839% (0.34 1.0 10.00 0.77 0.24) = 5.384% kept T QD2 LEU 73 - QD1 LEU 104 5.556% * 4.8607% (0.24 1.0 10.00 0.96 0.20) = 4.861% kept HG LEU 31 - QD1 LEU 73 5.556% * 3.2356% (0.97 1.0 1.00 1.63 0.50) = 3.236% kept HG LEU 31 - QD1 LEU 63 5.556% * 1.5221% (0.97 1.0 1.00 0.77 0.02) = 1.522% kept QD1 ILE 56 - QD1 LEU 73 5.556% * 1.3368% (0.90 1.0 1.00 0.72 0.34) = 1.337% kept T QG1 VAL 41 - QD1 LEU 73 5.556% * 1.2936% (0.45 1.0 10.00 0.14 0.02) = 1.294% kept T QG1 VAL 41 - QD1 LEU 63 5.556% * 0.1847% (0.45 1.0 10.00 0.02 0.02) = 0.185% T HG3 LYS+ 121 - QD1 LEU 63 5.556% * 0.1405% (0.34 1.0 10.00 0.02 0.02) = 0.141% T QG1 VAL 41 - QD1 LEU 104 5.556% * 0.0452% (0.11 1.0 10.00 0.02 0.02) = 0.045% QD1 ILE 56 - QD1 LEU 63 5.556% * 0.0369% (0.90 1.0 1.00 0.02 0.02) = 0.037% T HG3 LYS+ 121 - QD1 LEU 104 5.556% * 0.0344% (0.08 1.0 10.00 0.02 0.02) = 0.034% QG1 VAL 43 - QD1 LEU 63 5.556% * 0.0115% (0.28 1.0 1.00 0.02 0.02) = 0.011% QG1 VAL 43 - QD1 LEU 73 5.556% * 0.0115% (0.28 1.0 1.00 0.02 3.03) = 0.011% HG LEU 31 - QD1 LEU 104 5.556% * 0.0097% (0.24 1.0 1.00 0.02 0.29) = 0.010% QD1 ILE 56 - QD1 LEU 104 5.556% * 0.0090% (0.22 1.0 1.00 0.02 0.02) = 0.009% QG1 VAL 43 - QD1 LEU 104 5.556% * 0.0028% (0.07 1.0 1.00 0.02 0.13) = 0.003% Peak 847 (5.57, 0.78, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.934, support = 5.37, residual support = 108.5: * T HA LEU 73 - QD2 LEU 73 50.000% * 90.0247% (1.00 10.00 5.89 120.55) = 90.025% kept T HA LEU 73 - HG3 LYS+ 121 50.000% * 9.9753% (0.34 10.00 0.65 0.24) = 9.975% kept Peak 848 (1.70, 0.78, 24.39 ppm): 20 chemical-shift based assignments, quality = 0.881, support = 4.69, residual support = 98.5: * O T HB2 LEU 73 - QD2 LEU 73 5.000% * 81.6065% (1.00 10.0 10.00 5.59 120.55) = 81.607% kept T HB2 LEU 73 - HG3 LYS+ 121 5.000% * 12.2945% (0.34 1.0 10.00 0.88 0.24) = 12.295% kept T HB2 LEU 123 - HG3 LYS+ 121 5.000% * 3.0850% (0.22 1.0 10.00 0.34 1.91) = 3.085% kept HD2 LYS+ 111 - QD2 LEU 73 5.000% * 1.8038% (0.90 1.0 1.00 0.49 0.15) = 1.804% kept QD LYS+ 106 - QD2 LEU 73 5.000% * 0.4259% (0.95 1.0 1.00 0.11 0.39) = 0.426% T QG1 ILE 56 - QD2 LEU 73 5.000% * 0.2519% (0.31 1.0 10.00 0.02 0.34) = 0.252% T QG1 ILE 56 - HG3 LYS+ 121 5.000% * 0.0859% (0.11 1.0 10.00 0.02 0.02) = 0.086% HB3 MET 92 - QD2 LEU 73 5.000% * 0.0788% (0.97 1.0 1.00 0.02 0.02) = 0.079% QD LYS+ 99 - QD2 LEU 73 5.000% * 0.0753% (0.92 1.0 1.00 0.02 0.02) = 0.075% HB2 LEU 123 - QD2 LEU 73 5.000% * 0.0528% (0.65 1.0 1.00 0.02 0.02) = 0.053% HG3 PRO 93 - QD2 LEU 73 5.000% * 0.0495% (0.61 1.0 1.00 0.02 0.02) = 0.049% QD LYS+ 102 - QD2 LEU 73 5.000% * 0.0335% (0.41 1.0 1.00 0.02 0.02) = 0.034% HB3 MET 92 - HG3 LYS+ 121 5.000% * 0.0269% (0.33 1.0 1.00 0.02 0.02) = 0.027% QD LYS+ 106 - HG3 LYS+ 121 5.000% * 0.0263% (0.32 1.0 1.00 0.02 0.02) = 0.026% QD LYS+ 99 - HG3 LYS+ 121 5.000% * 0.0257% (0.31 1.0 1.00 0.02 0.02) = 0.026% HD2 LYS+ 111 - HG3 LYS+ 121 5.000% * 0.0250% (0.31 1.0 1.00 0.02 0.29) = 0.025% HB3 LYS+ 99 - QD2 LEU 73 5.000% * 0.0182% (0.22 1.0 1.00 0.02 0.02) = 0.018% HG3 PRO 93 - HG3 LYS+ 121 5.000% * 0.0169% (0.21 1.0 1.00 0.02 0.02) = 0.017% QD LYS+ 102 - HG3 LYS+ 121 5.000% * 0.0114% (0.14 1.0 1.00 0.02 0.02) = 0.011% HB3 LYS+ 99 - HG3 LYS+ 121 5.000% * 0.0062% (0.08 1.0 1.00 0.02 0.02) = 0.006% Peak 849 (1.38, 0.78, 24.39 ppm): 30 chemical-shift based assignments, quality = 0.858, support = 4.72, residual support = 96.3: * O T HB3 LEU 73 - QD2 LEU 73 3.333% * 70.9842% (1.00 10.0 10.00 5.73 120.55) = 70.984% kept T HB3 LEU 73 - HG3 LYS+ 121 3.333% * 9.8347% (0.34 1.0 10.00 0.81 0.24) = 9.835% kept HB2 LYS+ 112 - QD2 LEU 73 3.333% * 8.1278% (0.98 1.0 1.00 2.34 1.98) = 8.128% kept O T HD3 LYS+ 121 - HG3 LYS+ 121 3.333% * 3.7348% (0.05 10.0 10.00 6.10 263.05) = 3.735% kept HB3 LYS+ 74 - QD2 LEU 73 3.333% * 2.7876% (0.18 1.0 1.00 4.48 24.09) = 2.788% kept HB VAL 42 - QD2 LEU 73 3.333% * 2.3210% (0.99 1.0 1.00 0.66 1.66) = 2.321% kept HB2 LYS+ 112 - HG3 LYS+ 121 3.333% * 1.4971% (0.33 1.0 1.00 1.26 0.51) = 1.497% kept T HD3 LYS+ 121 - QD2 LEU 73 3.333% * 0.1095% (0.15 1.0 10.00 0.02 0.24) = 0.110% HG3 LYS+ 102 - QD2 LEU 73 3.333% * 0.0708% (1.00 1.0 1.00 0.02 0.02) = 0.071% HG3 LYS+ 65 - QD2 LEU 73 3.333% * 0.0704% (0.99 1.0 1.00 0.02 0.02) = 0.070% HG3 LYS+ 33 - QD2 LEU 73 3.333% * 0.0685% (0.97 1.0 1.00 0.02 0.02) = 0.069% HG3 LYS+ 106 - QD2 LEU 73 3.333% * 0.0655% (0.92 1.0 1.00 0.02 0.39) = 0.066% QB ALA 12 - QD2 LEU 73 3.333% * 0.0459% (0.65 1.0 1.00 0.02 0.02) = 0.046% QB LEU 98 - QD2 LEU 73 3.333% * 0.0266% (0.38 1.0 1.00 0.02 0.02) = 0.027% HB3 PRO 93 - QD2 LEU 73 3.333% * 0.0266% (0.38 1.0 1.00 0.02 0.02) = 0.027% QB ALA 84 - QD2 LEU 73 3.333% * 0.0242% (0.34 1.0 1.00 0.02 0.02) = 0.024% HG3 LYS+ 102 - HG3 LYS+ 121 3.333% * 0.0242% (0.34 1.0 1.00 0.02 0.02) = 0.024% HB VAL 42 - HG3 LYS+ 121 3.333% * 0.0240% (0.34 1.0 1.00 0.02 0.02) = 0.024% HG3 LYS+ 65 - HG3 LYS+ 121 3.333% * 0.0240% (0.34 1.0 1.00 0.02 0.02) = 0.024% HG3 LYS+ 33 - HG3 LYS+ 121 3.333% * 0.0234% (0.33 1.0 1.00 0.02 0.02) = 0.023% HG3 LYS+ 106 - HG3 LYS+ 121 3.333% * 0.0223% (0.31 1.0 1.00 0.02 0.02) = 0.022% HG LEU 98 - QD2 LEU 73 3.333% * 0.0177% (0.25 1.0 1.00 0.02 0.02) = 0.018% QB ALA 12 - HG3 LYS+ 121 3.333% * 0.0157% (0.22 1.0 1.00 0.02 0.02) = 0.016% QB ALA 124 - QD2 LEU 73 3.333% * 0.0124% (0.18 1.0 1.00 0.02 0.02) = 0.012% QB LEU 98 - HG3 LYS+ 121 3.333% * 0.0091% (0.13 1.0 1.00 0.02 0.02) = 0.009% HB3 PRO 93 - HG3 LYS+ 121 3.333% * 0.0091% (0.13 1.0 1.00 0.02 0.02) = 0.009% QB ALA 84 - HG3 LYS+ 121 3.333% * 0.0083% (0.12 1.0 1.00 0.02 0.28) = 0.008% HG LEU 98 - HG3 LYS+ 121 3.333% * 0.0060% (0.09 1.0 1.00 0.02 0.02) = 0.006% QB ALA 124 - HG3 LYS+ 121 3.333% * 0.0042% (0.06 1.0 1.00 0.02 0.02) = 0.004% HB3 LYS+ 74 - HG3 LYS+ 121 3.333% * 0.0042% (0.06 1.0 1.00 0.02 0.18) = 0.004% Peak 850 (0.58, 0.78, 24.39 ppm): 14 chemical-shift based assignments, quality = 0.902, support = 3.3, residual support = 52.7: * O T QD1 LEU 73 - QD2 LEU 73 7.143% * 41.2568% (1.00 10.0 10.00 5.68 120.55) = 41.257% kept T QD1 LEU 63 - QD2 LEU 73 7.143% * 40.7556% (1.00 1.0 10.00 1.98 7.19) = 40.756% kept T QD1 LEU 104 - QD2 LEU 73 7.143% * 11.2605% (0.57 1.0 10.00 0.96 0.20) = 11.261% kept T QD1 LEU 73 - HG3 LYS+ 121 7.143% * 5.3909% (0.34 1.0 10.00 0.77 0.24) = 5.391% kept QD2 LEU 63 - QD2 LEU 73 7.143% * 0.9094% (0.57 1.0 1.00 0.78 7.19) = 0.909% T QD1 LEU 63 - HG3 LYS+ 121 7.143% * 0.1407% (0.34 1.0 10.00 0.02 0.02) = 0.141% QD2 LEU 115 - QD2 LEU 73 7.143% * 0.1329% (0.84 1.0 1.00 0.08 0.02) = 0.133% T QD1 LEU 104 - HG3 LYS+ 121 7.143% * 0.0797% (0.19 1.0 10.00 0.02 0.02) = 0.080% QD2 LEU 80 - QD2 LEU 73 7.143% * 0.0330% (0.80 1.0 1.00 0.02 0.02) = 0.033% QD2 LEU 115 - HG3 LYS+ 121 7.143% * 0.0118% (0.28 1.0 1.00 0.02 0.11) = 0.012% QD2 LEU 80 - HG3 LYS+ 121 7.143% * 0.0113% (0.27 1.0 1.00 0.02 0.02) = 0.011% QD2 LEU 63 - HG3 LYS+ 121 7.143% * 0.0080% (0.19 1.0 1.00 0.02 0.02) = 0.008% QG1 VAL 83 - QD2 LEU 73 7.143% * 0.0072% (0.18 1.0 1.00 0.02 0.02) = 0.007% QG1 VAL 83 - HG3 LYS+ 121 7.143% * 0.0025% (0.06 1.0 1.00 0.02 0.02) = 0.002% Peak 851 (0.78, 0.78, 24.39 ppm): 2 diagonal assignments: * QD2 LEU 73 - QD2 LEU 73 (1.00) kept HG3 LYS+ 121 - HG3 LYS+ 121 (0.12) kept Peak 852 (4.94, 4.94, 55.14 ppm): 1 diagonal assignment: * HA LYS+ 74 - HA LYS+ 74 (0.64) kept Peak 853 (1.48, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.638, support = 6.28, residual support = 161.2: * O T HB2 LYS+ 74 - HA LYS+ 74 10.000% * 99.4757% (0.64 10.0 10.00 6.31 162.06) = 99.476% kept HB3 LEU 40 - HA LYS+ 74 10.000% * 0.1114% (0.72 1.0 1.00 0.02 0.02) = 0.111% QB ALA 120 - HA LYS+ 74 10.000% * 0.0853% (0.55 1.0 1.00 0.02 0.02) = 0.085% HG LEU 115 - HA LYS+ 74 10.000% * 0.0853% (0.55 1.0 1.00 0.02 0.02) = 0.085% QG2 THR 26 - HA LYS+ 74 10.000% * 0.0654% (0.42 1.0 1.00 0.02 0.02) = 0.065% HG2 LYS+ 65 - HA LYS+ 74 10.000% * 0.0557% (0.36 1.0 1.00 0.02 0.02) = 0.056% HD2 LYS+ 121 - HA LYS+ 74 10.000% * 0.0466% (0.30 1.0 1.00 0.02 0.18) = 0.047% HG LEU 67 - HA LYS+ 74 10.000% * 0.0310% (0.20 1.0 1.00 0.02 0.02) = 0.031% HG LEU 40 - HA LYS+ 74 10.000% * 0.0218% (0.14 1.0 1.00 0.02 0.02) = 0.022% HB3 LEU 115 - HA LYS+ 74 10.000% * 0.0218% (0.14 1.0 1.00 0.02 0.02) = 0.022% Peak 854 (1.24, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.763, support = 5.87, residual support = 151.1: * O T HG2 LYS+ 74 - HA LYS+ 74 10.000% * 93.2314% (0.80 10.0 10.00 6.28 162.06) = 93.231% kept T HG3 LYS+ 111 - HA LYS+ 74 10.000% * 5.3142% (0.30 1.0 10.00 0.30 0.02) = 5.314% kept QB ALA 91 - HA LYS+ 74 10.000% * 0.6776% (0.49 1.0 1.00 0.24 0.02) = 0.678% HG13 ILE 19 - HA LYS+ 74 10.000% * 0.4422% (0.74 1.0 1.00 0.10 5.61) = 0.442% HG3 LYS+ 99 - HA LYS+ 74 10.000% * 0.0930% (0.80 1.0 1.00 0.02 0.02) = 0.093% HG LEU 71 - HA LYS+ 74 10.000% * 0.0930% (0.80 1.0 1.00 0.02 2.12) = 0.093% QG2 THR 39 - HA LYS+ 74 10.000% * 0.0565% (0.49 1.0 1.00 0.02 0.02) = 0.057% HG12 ILE 89 - HA LYS+ 74 10.000% * 0.0418% (0.36 1.0 1.00 0.02 0.02) = 0.042% HG3 LYS+ 38 - HA LYS+ 74 10.000% * 0.0318% (0.27 1.0 1.00 0.02 0.02) = 0.032% QG2 ILE 56 - HA LYS+ 74 10.000% * 0.0185% (0.16 1.0 1.00 0.02 0.02) = 0.018% Peak 855 (0.98, 4.94, 55.14 ppm): 8 chemical-shift based assignments, quality = 0.758, support = 5.51, residual support = 151.4: * O T HG3 LYS+ 74 - HA LYS+ 74 12.500% * 92.4388% (0.80 10.0 10.00 5.57 162.06) = 92.439% kept HB VAL 75 - HA LYS+ 74 12.500% * 7.1518% (0.25 1.0 1.00 5.01 21.84) = 7.152% kept QG2 ILE 103 - HA LYS+ 74 12.500% * 0.0906% (0.78 1.0 1.00 0.02 0.02) = 0.091% QD1 LEU 67 - HA LYS+ 74 12.500% * 0.0853% (0.74 1.0 1.00 0.02 0.02) = 0.085% QD2 LEU 40 - HA LYS+ 74 12.500% * 0.0829% (0.72 1.0 1.00 0.02 0.02) = 0.083% QD2 LEU 71 - HA LYS+ 74 12.500% * 0.0635% (0.55 1.0 1.00 0.02 2.12) = 0.063% QD1 ILE 103 - HA LYS+ 74 12.500% * 0.0523% (0.45 1.0 1.00 0.02 0.02) = 0.052% QG2 ILE 119 - HA LYS+ 74 12.500% * 0.0347% (0.30 1.0 1.00 0.02 0.02) = 0.035% Peak 856 (1.64, 4.94, 55.14 ppm): 9 chemical-shift based assignments, quality = 0.794, support = 5.53, residual support = 160.8: * T HD2 LYS+ 74 - HA LYS+ 74 11.111% * 99.2156% (0.80 10.00 5.57 162.06) = 99.216% kept T QD LYS+ 38 - HA LYS+ 74 11.111% * 0.3384% (0.27 10.00 0.02 0.02) = 0.338% QB ALA 57 - HA LYS+ 74 11.111% * 0.0861% (0.69 1.00 0.02 0.02) = 0.086% HD3 LYS+ 111 - HA LYS+ 74 11.111% * 0.0829% (0.67 1.00 0.02 0.02) = 0.083% HB2 LYS+ 121 - HA LYS+ 74 11.111% * 0.0602% (0.49 1.00 0.02 0.18) = 0.060% HB3 LEU 123 - HA LYS+ 74 11.111% * 0.0562% (0.45 1.00 0.02 0.02) = 0.056% QD LYS+ 65 - HA LYS+ 74 11.111% * 0.0562% (0.45 1.00 0.02 0.02) = 0.056% QD LYS+ 33 - HA LYS+ 74 11.111% * 0.0562% (0.45 1.00 0.02 0.02) = 0.056% HB VAL 83 - HA LYS+ 74 11.111% * 0.0483% (0.39 1.00 0.02 0.02) = 0.048% Peak 857 (2.80, 4.94, 55.14 ppm): 5 chemical-shift based assignments, quality = 0.799, support = 4.91, residual support = 161.7: * T QE LYS+ 74 - HA LYS+ 74 20.000% * 99.7560% (0.80 10.00 4.93 162.06) = 99.756% kept QB CYS 50 - HA LYS+ 74 20.000% * 0.0995% (0.80 1.00 0.02 0.02) = 0.100% HB3 ASN 69 - HA LYS+ 74 20.000% * 0.0762% (0.61 1.00 0.02 0.02) = 0.076% HB3 ASP- 78 - HA LYS+ 74 20.000% * 0.0374% (0.30 1.00 0.02 0.74) = 0.037% HB2 PHE 72 - HA LYS+ 74 20.000% * 0.0308% (0.25 1.00 0.02 1.30) = 0.031% Peak 858 (4.94, 1.48, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.641, support = 6.31, residual support = 161.9: * O T HA LYS+ 74 - HB2 LYS+ 74 33.333% * 99.8966% (0.64 10.0 10.00 6.31 162.06) = 99.897% kept HA THR 94 - HB2 LYS+ 74 33.333% * 0.0757% (0.49 1.0 1.00 0.02 0.02) = 0.076% HA MET 92 - HB2 LYS+ 74 33.333% * 0.0278% (0.18 1.0 1.00 0.02 0.02) = 0.028% Peak 859 (1.48, 1.48, 36.69 ppm): 1 diagonal assignment: * HB2 LYS+ 74 - HB2 LYS+ 74 (0.64) kept Peak 860 (1.24, 1.48, 36.69 ppm): 10 chemical-shift based assignments, quality = 0.784, support = 5.37, residual support = 151.6: * O T HG2 LYS+ 74 - HB2 LYS+ 74 10.000% * 93.4620% (0.80 10.0 10.00 5.72 162.06) = 93.462% kept HG LEU 71 - HB2 LYS+ 74 10.000% * 2.3419% (0.80 1.0 1.00 0.50 2.12) = 2.342% kept T HG3 LYS+ 111 - HB2 LYS+ 74 10.000% * 1.6847% (0.30 1.0 10.00 0.10 0.02) = 1.685% kept HG13 ILE 19 - HB2 LYS+ 74 10.000% * 1.5900% (0.74 1.0 1.00 0.37 5.61) = 1.590% kept QB ALA 91 - HB2 LYS+ 74 10.000% * 0.6793% (0.49 1.0 1.00 0.24 0.02) = 0.679% HG3 LYS+ 99 - HB2 LYS+ 74 10.000% * 0.0933% (0.80 1.0 1.00 0.02 0.02) = 0.093% QG2 THR 39 - HB2 LYS+ 74 10.000% * 0.0567% (0.49 1.0 1.00 0.02 0.02) = 0.057% HG12 ILE 89 - HB2 LYS+ 74 10.000% * 0.0419% (0.36 1.0 1.00 0.02 0.02) = 0.042% HG3 LYS+ 38 - HB2 LYS+ 74 10.000% * 0.0319% (0.27 1.0 1.00 0.02 0.02) = 0.032% QG2 ILE 56 - HB2 LYS+ 74 10.000% * 0.0185% (0.16 1.0 1.00 0.02 0.02) = 0.018% Peak 861 (0.98, 1.48, 36.69 ppm): 8 chemical-shift based assignments, quality = 0.747, support = 5.03, residual support = 147.2: * O T HG3 LYS+ 74 - HB2 LYS+ 74 12.500% * 89.9665% (0.80 10.0 10.00 5.27 162.06) = 89.966% kept HB VAL 75 - HB2 LYS+ 74 12.500% * 6.1426% (0.25 1.0 1.00 4.42 21.84) = 6.143% kept QD2 LEU 71 - HB2 LYS+ 74 12.500% * 2.0807% (0.55 1.0 1.00 0.67 2.12) = 2.081% kept T QD1 LEU 67 - HB2 LYS+ 74 12.500% * 0.8305% (0.74 1.0 10.00 0.02 0.02) = 0.830% T QD2 LEU 40 - HB2 LYS+ 74 12.500% * 0.8068% (0.72 1.0 10.00 0.02 0.02) = 0.807% QG2 ILE 103 - HB2 LYS+ 74 12.500% * 0.0882% (0.78 1.0 1.00 0.02 0.02) = 0.088% QD1 ILE 103 - HB2 LYS+ 74 12.500% * 0.0509% (0.45 1.0 1.00 0.02 0.02) = 0.051% QG2 ILE 119 - HB2 LYS+ 74 12.500% * 0.0338% (0.30 1.0 1.00 0.02 0.02) = 0.034% Peak 862 (1.64, 1.48, 36.69 ppm): 9 chemical-shift based assignments, quality = 0.78, support = 5.14, residual support = 158.0: * O T HD2 LYS+ 74 - HB2 LYS+ 74 11.111% * 97.4681% (0.80 10.0 10.00 5.27 162.06) = 97.468% kept T HD3 LYS+ 111 - HB2 LYS+ 74 11.111% * 0.8141% (0.67 1.0 10.00 0.02 0.02) = 0.814% T HB2 LYS+ 121 - HB2 LYS+ 74 11.111% * 0.5912% (0.49 1.0 10.00 0.02 0.18) = 0.591% T QD LYS+ 65 - HB2 LYS+ 74 11.111% * 0.5518% (0.45 1.0 10.00 0.02 0.02) = 0.552% T QD LYS+ 38 - HB2 LYS+ 74 11.111% * 0.3325% (0.27 1.0 10.00 0.02 0.02) = 0.332% QB ALA 57 - HB2 LYS+ 74 11.111% * 0.0845% (0.69 1.0 1.00 0.02 0.02) = 0.085% HB3 LEU 123 - HB2 LYS+ 74 11.111% * 0.0552% (0.45 1.0 1.00 0.02 0.02) = 0.055% QD LYS+ 33 - HB2 LYS+ 74 11.111% * 0.0552% (0.45 1.0 1.00 0.02 0.02) = 0.055% HB VAL 83 - HB2 LYS+ 74 11.111% * 0.0474% (0.39 1.0 1.00 0.02 0.02) = 0.047% Peak 863 (2.80, 1.48, 36.69 ppm): 5 chemical-shift based assignments, quality = 0.799, support = 4.61, residual support = 161.7: * T QE LYS+ 74 - HB2 LYS+ 74 20.000% * 99.7560% (0.80 10.00 4.62 162.06) = 99.756% kept QB CYS 50 - HB2 LYS+ 74 20.000% * 0.0995% (0.80 1.00 0.02 0.02) = 0.100% HB3 ASN 69 - HB2 LYS+ 74 20.000% * 0.0762% (0.61 1.00 0.02 0.02) = 0.076% HB3 ASP- 78 - HB2 LYS+ 74 20.000% * 0.0374% (0.30 1.00 0.02 0.74) = 0.037% HB2 PHE 72 - HB2 LYS+ 74 20.000% * 0.0308% (0.25 1.00 0.02 1.30) = 0.031% Peak 864 (4.94, 1.24, 25.23 ppm): 6 chemical-shift based assignments, quality = 0.799, support = 6.27, residual support = 161.7: * O T HA LYS+ 74 - HG2 LYS+ 74 16.667% * 99.7790% (0.80 10.0 10.00 6.28 162.06) = 99.779% kept T HA LYS+ 74 - HG3 LYS+ 111 16.667% * 0.1066% (0.09 1.0 10.00 0.02 0.02) = 0.107% HA THR 94 - HG2 LYS+ 74 16.667% * 0.0756% (0.61 1.0 1.00 0.02 0.02) = 0.076% HA MET 92 - HG2 LYS+ 74 16.667% * 0.0277% (0.22 1.0 1.00 0.02 0.02) = 0.028% HA THR 94 - HG3 LYS+ 111 16.667% * 0.0081% (0.06 1.0 1.00 0.02 1.30) = 0.008% HA MET 92 - HG3 LYS+ 111 16.667% * 0.0030% (0.02 1.0 1.00 0.02 0.02) = 0.003% Peak 865 (1.48, 1.24, 25.23 ppm): 20 chemical-shift based assignments, quality = 0.795, support = 5.68, residual support = 160.9: * O T HB2 LYS+ 74 - HG2 LYS+ 74 5.000% * 99.3145% (0.80 10.0 10.00 5.72 162.06) = 99.315% kept HB3 LEU 40 - HG2 LYS+ 74 5.000% * 0.1112% (0.90 1.0 1.00 0.02 0.02) = 0.111% T HB2 LYS+ 74 - HG3 LYS+ 111 5.000% * 0.1061% (0.09 1.0 10.00 0.02 0.02) = 0.106% HG LEU 115 - HG2 LYS+ 74 5.000% * 0.0852% (0.69 1.0 1.00 0.02 0.02) = 0.085% QB ALA 120 - HG2 LYS+ 74 5.000% * 0.0852% (0.69 1.0 1.00 0.02 0.02) = 0.085% QG2 THR 26 - HG2 LYS+ 74 5.000% * 0.0653% (0.53 1.0 1.00 0.02 0.02) = 0.065% HG2 LYS+ 65 - HG2 LYS+ 74 5.000% * 0.0556% (0.45 1.0 1.00 0.02 0.02) = 0.056% HD2 LYS+ 121 - HG2 LYS+ 74 5.000% * 0.0465% (0.38 1.0 1.00 0.02 0.18) = 0.047% HG LEU 67 - HG2 LYS+ 74 5.000% * 0.0309% (0.25 1.0 1.00 0.02 0.02) = 0.031% HG LEU 40 - HG2 LYS+ 74 5.000% * 0.0217% (0.18 1.0 1.00 0.02 0.02) = 0.022% HB3 LEU 115 - HG2 LYS+ 74 5.000% * 0.0217% (0.18 1.0 1.00 0.02 0.02) = 0.022% HB3 LEU 40 - HG3 LYS+ 111 5.000% * 0.0119% (0.10 1.0 1.00 0.02 0.02) = 0.012% HG LEU 115 - HG3 LYS+ 111 5.000% * 0.0091% (0.07 1.0 1.00 0.02 0.02) = 0.009% QB ALA 120 - HG3 LYS+ 111 5.000% * 0.0091% (0.07 1.0 1.00 0.02 0.02) = 0.009% QG2 THR 26 - HG3 LYS+ 111 5.000% * 0.0070% (0.06 1.0 1.00 0.02 0.02) = 0.007% HG2 LYS+ 65 - HG3 LYS+ 111 5.000% * 0.0059% (0.05 1.0 1.00 0.02 0.02) = 0.006% HD2 LYS+ 121 - HG3 LYS+ 111 5.000% * 0.0050% (0.04 1.0 1.00 0.02 0.29) = 0.005% HG LEU 67 - HG3 LYS+ 111 5.000% * 0.0033% (0.03 1.0 1.00 0.02 0.02) = 0.003% HG LEU 40 - HG3 LYS+ 111 5.000% * 0.0023% (0.02 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 115 - HG3 LYS+ 111 5.000% * 0.0023% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 866 (1.24, 1.24, 25.23 ppm): 2 diagonal assignments: * HG2 LYS+ 74 - HG2 LYS+ 74 (1.00) kept HG3 LYS+ 111 - HG3 LYS+ 111 (0.04) kept Peak 867 (0.98, 1.24, 25.23 ppm): 16 chemical-shift based assignments, quality = 0.948, support = 4.35, residual support = 150.7: * O T HG3 LYS+ 74 - HG2 LYS+ 74 6.250% * 92.1244% (1.00 10.0 10.00 4.42 162.06) = 92.124% kept HB VAL 75 - HG2 LYS+ 74 6.250% * 6.2319% (0.31 1.0 1.00 4.38 21.84) = 6.232% kept QD2 LEU 71 - HG2 LYS+ 74 6.250% * 1.0931% (0.69 1.0 1.00 0.35 2.12) = 1.093% kept T HG3 LYS+ 74 - HG3 LYS+ 111 6.250% * 0.0985% (0.11 1.0 10.00 0.02 0.02) = 0.098% QG2 ILE 103 - HG2 LYS+ 74 6.250% * 0.0903% (0.98 1.0 1.00 0.02 0.02) = 0.090% QD1 LEU 67 - HG2 LYS+ 74 6.250% * 0.0850% (0.92 1.0 1.00 0.02 0.02) = 0.085% QD2 LEU 40 - HG2 LYS+ 74 6.250% * 0.0826% (0.90 1.0 1.00 0.02 0.02) = 0.083% T QD2 LEU 71 - HG3 LYS+ 111 6.250% * 0.0676% (0.07 1.0 10.00 0.02 0.02) = 0.068% QD1 ILE 103 - HG2 LYS+ 74 6.250% * 0.0522% (0.57 1.0 1.00 0.02 0.02) = 0.052% QG2 ILE 119 - HG2 LYS+ 74 6.250% * 0.0346% (0.38 1.0 1.00 0.02 0.02) = 0.035% QG2 ILE 103 - HG3 LYS+ 111 6.250% * 0.0097% (0.10 1.0 1.00 0.02 0.02) = 0.010% QD1 LEU 67 - HG3 LYS+ 111 6.250% * 0.0091% (0.10 1.0 1.00 0.02 0.02) = 0.009% QD2 LEU 40 - HG3 LYS+ 111 6.250% * 0.0088% (0.10 1.0 1.00 0.02 0.02) = 0.009% QD1 ILE 103 - HG3 LYS+ 111 6.250% * 0.0056% (0.06 1.0 1.00 0.02 0.02) = 0.006% QG2 ILE 119 - HG3 LYS+ 111 6.250% * 0.0037% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB VAL 75 - HG3 LYS+ 111 6.250% * 0.0030% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 868 (1.64, 1.24, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.902, support = 4.38, residual support = 166.9: * O T HD2 LYS+ 74 - HG2 LYS+ 74 5.556% * 89.4618% (1.00 10.0 10.00 4.42 162.06) = 89.462% kept O T HD3 LYS+ 111 - HG3 LYS+ 111 5.556% * 7.9861% (0.09 10.0 10.00 5.34 274.21) = 7.986% kept T HD3 LYS+ 111 - HG2 LYS+ 74 5.556% * 0.7472% (0.84 1.0 10.00 0.02 0.02) = 0.747% T QD LYS+ 33 - HG2 LYS+ 74 5.556% * 0.5065% (0.57 1.0 10.00 0.02 0.02) = 0.506% T QD LYS+ 65 - HG2 LYS+ 74 5.556% * 0.5065% (0.57 1.0 10.00 0.02 0.02) = 0.506% T QD LYS+ 38 - HG2 LYS+ 74 5.556% * 0.3052% (0.34 1.0 10.00 0.02 0.02) = 0.305% T HD2 LYS+ 74 - HG3 LYS+ 111 5.556% * 0.0956% (0.11 1.0 10.00 0.02 0.02) = 0.096% QB ALA 57 - HG2 LYS+ 74 5.556% * 0.0776% (0.87 1.0 1.00 0.02 0.02) = 0.078% HB2 LYS+ 121 - HG2 LYS+ 74 5.556% * 0.0543% (0.61 1.0 1.00 0.02 0.18) = 0.054% T QD LYS+ 33 - HG3 LYS+ 111 5.556% * 0.0541% (0.06 1.0 10.00 0.02 0.02) = 0.054% T QD LYS+ 65 - HG3 LYS+ 111 5.556% * 0.0541% (0.06 1.0 10.00 0.02 0.02) = 0.054% HB3 LEU 123 - HG2 LYS+ 74 5.556% * 0.0506% (0.57 1.0 1.00 0.02 0.02) = 0.051% HB VAL 83 - HG2 LYS+ 74 5.556% * 0.0435% (0.49 1.0 1.00 0.02 0.02) = 0.044% T QD LYS+ 38 - HG3 LYS+ 111 5.556% * 0.0326% (0.04 1.0 10.00 0.02 0.02) = 0.033% QB ALA 57 - HG3 LYS+ 111 5.556% * 0.0083% (0.09 1.0 1.00 0.02 0.02) = 0.008% HB2 LYS+ 121 - HG3 LYS+ 111 5.556% * 0.0058% (0.06 1.0 1.00 0.02 0.29) = 0.006% HB3 LEU 123 - HG3 LYS+ 111 5.556% * 0.0054% (0.06 1.0 1.00 0.02 0.02) = 0.005% HB VAL 83 - HG3 LYS+ 111 5.556% * 0.0047% (0.05 1.0 1.00 0.02 0.02) = 0.005% Peak 869 (2.80, 1.24, 25.23 ppm): 10 chemical-shift based assignments, quality = 0.983, support = 4.32, residual support = 158.2: * O T QE LYS+ 74 - HG2 LYS+ 74 10.000% * 97.6086% (1.00 10.0 10.00 4.42 162.06) = 97.609% kept HB2 PHE 72 - HG2 LYS+ 74 10.000% * 1.0626% (0.31 1.0 1.00 0.71 1.30) = 1.063% kept HB3 ASP- 78 - HG2 LYS+ 74 10.000% * 1.0269% (0.38 1.0 1.00 0.56 0.74) = 1.027% kept T QE LYS+ 74 - HG3 LYS+ 111 10.000% * 0.1043% (0.11 1.0 10.00 0.02 0.02) = 0.104% QB CYS 50 - HG2 LYS+ 74 10.000% * 0.0974% (1.00 1.0 1.00 0.02 0.02) = 0.097% HB3 ASN 69 - HG2 LYS+ 74 10.000% * 0.0746% (0.76 1.0 1.00 0.02 0.02) = 0.075% QB CYS 50 - HG3 LYS+ 111 10.000% * 0.0104% (0.11 1.0 1.00 0.02 0.02) = 0.010% HB3 ASN 69 - HG3 LYS+ 111 10.000% * 0.0080% (0.08 1.0 1.00 0.02 0.02) = 0.008% HB3 ASP- 78 - HG3 LYS+ 111 10.000% * 0.0039% (0.04 1.0 1.00 0.02 0.98) = 0.004% HB2 PHE 72 - HG3 LYS+ 111 10.000% * 0.0032% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 870 (4.94, 0.98, 25.23 ppm): 3 chemical-shift based assignments, quality = 0.8, support = 5.57, residual support = 161.9: * O T HA LYS+ 74 - HG3 LYS+ 74 33.333% * 99.8966% (0.80 10.0 10.00 5.57 162.06) = 99.897% kept HA THR 94 - HG3 LYS+ 74 33.333% * 0.0757% (0.61 1.0 1.00 0.02 0.02) = 0.076% HA MET 92 - HG3 LYS+ 74 33.333% * 0.0278% (0.22 1.0 1.00 0.02 0.02) = 0.028% Peak 871 (1.48, 0.98, 25.23 ppm): 10 chemical-shift based assignments, quality = 0.783, support = 5.16, residual support = 158.6: * O T HB2 LYS+ 74 - HG3 LYS+ 74 10.000% * 97.8393% (0.80 10.0 10.00 5.27 162.06) = 97.839% kept T HG LEU 115 - HG3 LYS+ 74 10.000% * 0.8393% (0.69 1.0 10.00 0.02 0.02) = 0.839% QB ALA 120 - HG3 LYS+ 74 10.000% * 0.7810% (0.69 1.0 1.00 0.19 0.02) = 0.781% T HG LEU 40 - HG3 LYS+ 74 10.000% * 0.2140% (0.18 1.0 10.00 0.02 0.02) = 0.214% HB3 LEU 40 - HG3 LYS+ 74 10.000% * 0.1096% (0.90 1.0 1.00 0.02 0.02) = 0.110% QG2 THR 26 - HG3 LYS+ 74 10.000% * 0.0643% (0.53 1.0 1.00 0.02 0.02) = 0.064% HG2 LYS+ 65 - HG3 LYS+ 74 10.000% * 0.0548% (0.45 1.0 1.00 0.02 0.02) = 0.055% HD2 LYS+ 121 - HG3 LYS+ 74 10.000% * 0.0459% (0.38 1.0 1.00 0.02 0.18) = 0.046% HG LEU 67 - HG3 LYS+ 74 10.000% * 0.0305% (0.25 1.0 1.00 0.02 0.02) = 0.030% HB3 LEU 115 - HG3 LYS+ 74 10.000% * 0.0214% (0.18 1.0 1.00 0.02 0.02) = 0.021% Peak 872 (1.24, 0.98, 25.23 ppm): 10 chemical-shift based assignments, quality = 0.992, support = 4.26, residual support = 155.4: * O T HG2 LYS+ 74 - HG3 LYS+ 74 10.000% * 95.8815% (1.00 10.0 10.00 4.42 162.06) = 95.881% kept HG3 LYS+ 99 - HG3 LYS+ 74 10.000% * 3.3635% (1.00 1.0 1.00 0.70 0.02) = 3.363% kept T HG3 LYS+ 111 - HG3 LYS+ 74 10.000% * 0.3599% (0.38 1.0 10.00 0.02 0.02) = 0.360% HG LEU 71 - HG3 LYS+ 74 10.000% * 0.0957% (1.00 1.0 1.00 0.02 2.12) = 0.096% HG13 ILE 19 - HG3 LYS+ 74 10.000% * 0.0885% (0.92 1.0 1.00 0.02 5.61) = 0.089% QB ALA 91 - HG3 LYS+ 74 10.000% * 0.0582% (0.61 1.0 1.00 0.02 0.02) = 0.058% QG2 THR 39 - HG3 LYS+ 74 10.000% * 0.0582% (0.61 1.0 1.00 0.02 0.02) = 0.058% HG12 ILE 89 - HG3 LYS+ 74 10.000% * 0.0430% (0.45 1.0 1.00 0.02 0.02) = 0.043% HG3 LYS+ 38 - HG3 LYS+ 74 10.000% * 0.0327% (0.34 1.0 1.00 0.02 0.02) = 0.033% QG2 ILE 56 - HG3 LYS+ 74 10.000% * 0.0190% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 873 (0.98, 0.98, 25.23 ppm): 1 diagonal assignment: * HG3 LYS+ 74 - HG3 LYS+ 74 (1.00) kept Peak 874 (1.64, 0.98, 25.23 ppm): 9 chemical-shift based assignments, quality = 0.992, support = 3.97, residual support = 160.8: * O T HD2 LYS+ 74 - HG3 LYS+ 74 11.111% * 99.2156% (1.00 10.0 10.00 4.00 162.06) = 99.216% kept T QD LYS+ 38 - HG3 LYS+ 74 11.111% * 0.3384% (0.34 1.0 10.00 0.02 0.02) = 0.338% QB ALA 57 - HG3 LYS+ 74 11.111% * 0.0861% (0.87 1.0 1.00 0.02 0.02) = 0.086% HD3 LYS+ 111 - HG3 LYS+ 74 11.111% * 0.0829% (0.84 1.0 1.00 0.02 0.02) = 0.083% HB2 LYS+ 121 - HG3 LYS+ 74 11.111% * 0.0602% (0.61 1.0 1.00 0.02 0.18) = 0.060% HB3 LEU 123 - HG3 LYS+ 74 11.111% * 0.0562% (0.57 1.0 1.00 0.02 0.02) = 0.056% QD LYS+ 65 - HG3 LYS+ 74 11.111% * 0.0562% (0.57 1.0 1.00 0.02 0.02) = 0.056% QD LYS+ 33 - HG3 LYS+ 74 11.111% * 0.0562% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB VAL 83 - HG3 LYS+ 74 11.111% * 0.0483% (0.49 1.0 1.00 0.02 0.02) = 0.048% Peak 875 (2.80, 0.98, 25.23 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.99, residual support = 161.7: * O T QE LYS+ 74 - HG3 LYS+ 74 20.000% * 99.7560% (1.00 10.0 10.00 4.00 162.06) = 99.756% kept QB CYS 50 - HG3 LYS+ 74 20.000% * 0.0995% (1.00 1.0 1.00 0.02 0.02) = 0.100% HB3 ASN 69 - HG3 LYS+ 74 20.000% * 0.0762% (0.76 1.0 1.00 0.02 0.02) = 0.076% HB3 ASP- 78 - HG3 LYS+ 74 20.000% * 0.0374% (0.38 1.0 1.00 0.02 0.74) = 0.037% HB2 PHE 72 - HG3 LYS+ 74 20.000% * 0.0308% (0.31 1.0 1.00 0.02 1.30) = 0.031% Peak 876 (4.94, 1.64, 30.09 ppm): 6 chemical-shift based assignments, quality = 0.798, support = 5.55, residual support = 161.4: * T HA LYS+ 74 - HD2 LYS+ 74 16.667% * 99.6012% (0.80 10.00 5.57 162.06) = 99.601% kept T HA LYS+ 74 - QD LYS+ 38 16.667% * 0.2184% (0.18 10.00 0.02 0.02) = 0.218% HA THR 94 - HD2 LYS+ 74 16.667% * 0.0754% (0.61 1.00 0.02 0.02) = 0.075% T HA MET 92 - QD LYS+ 38 16.667% * 0.0607% (0.05 10.00 0.02 0.02) = 0.061% HA MET 92 - HD2 LYS+ 74 16.667% * 0.0277% (0.22 1.00 0.02 0.02) = 0.028% HA THR 94 - QD LYS+ 38 16.667% * 0.0165% (0.13 1.00 0.02 0.02) = 0.017% Peak 877 (1.48, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.785, support = 5.17, residual support = 158.9: * O T HB2 LYS+ 74 - HD2 LYS+ 74 5.000% * 98.0482% (0.80 10.0 10.00 5.27 162.06) = 98.048% kept T HG2 LYS+ 65 - HD2 LYS+ 74 5.000% * 0.5490% (0.45 1.0 10.00 0.02 0.02) = 0.549% T HD2 LYS+ 121 - HD2 LYS+ 74 5.000% * 0.4596% (0.38 1.0 10.00 0.02 0.18) = 0.460% T HB2 LYS+ 74 - QD LYS+ 38 5.000% * 0.2150% (0.18 1.0 10.00 0.02 0.02) = 0.215% T HG2 LYS+ 65 - QD LYS+ 38 5.000% * 0.1204% (0.10 1.0 10.00 0.02 0.02) = 0.120% HB3 LEU 40 - HD2 LYS+ 74 5.000% * 0.1098% (0.90 1.0 1.00 0.02 0.02) = 0.110% T HD2 LYS+ 121 - QD LYS+ 38 5.000% * 0.1008% (0.08 1.0 10.00 0.02 0.02) = 0.101% QB ALA 120 - HD2 LYS+ 74 5.000% * 0.0841% (0.69 1.0 1.00 0.02 0.02) = 0.084% HG LEU 115 - HD2 LYS+ 74 5.000% * 0.0841% (0.69 1.0 1.00 0.02 0.02) = 0.084% QG2 THR 26 - HD2 LYS+ 74 5.000% * 0.0644% (0.53 1.0 1.00 0.02 0.02) = 0.064% HG LEU 67 - HD2 LYS+ 74 5.000% * 0.0305% (0.25 1.0 1.00 0.02 0.02) = 0.031% HB3 LEU 40 - QD LYS+ 38 5.000% * 0.0241% (0.20 1.0 1.00 0.02 1.35) = 0.024% HB3 LEU 115 - HD2 LYS+ 74 5.000% * 0.0214% (0.18 1.0 1.00 0.02 0.02) = 0.021% HG LEU 40 - HD2 LYS+ 74 5.000% * 0.0214% (0.18 1.0 1.00 0.02 0.02) = 0.021% QB ALA 120 - QD LYS+ 38 5.000% * 0.0184% (0.15 1.0 1.00 0.02 0.02) = 0.018% HG LEU 115 - QD LYS+ 38 5.000% * 0.0184% (0.15 1.0 1.00 0.02 0.02) = 0.018% QG2 THR 26 - QD LYS+ 38 5.000% * 0.0141% (0.12 1.0 1.00 0.02 0.02) = 0.014% HG LEU 67 - QD LYS+ 38 5.000% * 0.0067% (0.05 1.0 1.00 0.02 0.02) = 0.007% HB3 LEU 115 - QD LYS+ 38 5.000% * 0.0047% (0.04 1.0 1.00 0.02 0.02) = 0.005% HG LEU 40 - QD LYS+ 38 5.000% * 0.0047% (0.04 1.0 1.00 0.02 1.35) = 0.005% Peak 878 (1.24, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.893, support = 4.32, residual support = 155.1: * O T HG2 LYS+ 74 - HD2 LYS+ 74 5.000% * 87.9268% (1.00 10.0 10.00 4.42 162.06) = 87.927% kept O T HG3 LYS+ 38 - QD LYS+ 38 5.000% * 6.5771% (0.07 10.0 10.00 5.63 185.76) = 6.577% kept QG2 THR 39 - QD LYS+ 38 5.000% * 1.8828% (0.13 1.0 1.00 3.22 21.16) = 1.883% kept T HG3 LYS+ 111 - HD2 LYS+ 74 5.000% * 1.5849% (0.38 1.0 10.00 0.10 0.02) = 1.585% kept T HG3 LYS+ 99 - HD2 LYS+ 74 5.000% * 0.8773% (1.00 1.0 10.00 0.02 0.02) = 0.877% T HG3 LYS+ 38 - HD2 LYS+ 74 5.000% * 0.2999% (0.34 1.0 10.00 0.02 0.02) = 0.300% T HG2 LYS+ 74 - QD LYS+ 38 5.000% * 0.1928% (0.22 1.0 10.00 0.02 0.02) = 0.193% T HG3 LYS+ 99 - QD LYS+ 38 5.000% * 0.1924% (0.22 1.0 10.00 0.02 0.62) = 0.192% HG LEU 71 - HD2 LYS+ 74 5.000% * 0.0877% (1.00 1.0 1.00 0.02 2.12) = 0.088% HG13 ILE 19 - HD2 LYS+ 74 5.000% * 0.0812% (0.92 1.0 1.00 0.02 5.61) = 0.081% T HG3 LYS+ 111 - QD LYS+ 38 5.000% * 0.0724% (0.08 1.0 10.00 0.02 0.02) = 0.072% QB ALA 91 - HD2 LYS+ 74 5.000% * 0.0533% (0.61 1.0 1.00 0.02 0.02) = 0.053% QG2 THR 39 - HD2 LYS+ 74 5.000% * 0.0533% (0.61 1.0 1.00 0.02 0.02) = 0.053% HG12 ILE 89 - HD2 LYS+ 74 5.000% * 0.0394% (0.45 1.0 1.00 0.02 0.02) = 0.039% HG LEU 71 - QD LYS+ 38 5.000% * 0.0192% (0.22 1.0 1.00 0.02 0.02) = 0.019% HG13 ILE 19 - QD LYS+ 38 5.000% * 0.0178% (0.20 1.0 1.00 0.02 0.02) = 0.018% QG2 ILE 56 - HD2 LYS+ 74 5.000% * 0.0174% (0.20 1.0 1.00 0.02 0.02) = 0.017% QB ALA 91 - QD LYS+ 38 5.000% * 0.0117% (0.13 1.0 1.00 0.02 0.02) = 0.012% HG12 ILE 89 - QD LYS+ 38 5.000% * 0.0086% (0.10 1.0 1.00 0.02 0.02) = 0.009% QG2 ILE 56 - QD LYS+ 38 5.000% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.004% Peak 879 (0.98, 1.64, 30.09 ppm): 16 chemical-shift based assignments, quality = 0.955, support = 3.96, residual support = 153.1: * O T HG3 LYS+ 74 - HD2 LYS+ 74 6.250% * 93.7491% (1.00 10.0 10.00 4.00 162.06) = 93.749% kept HB VAL 75 - HD2 LYS+ 74 6.250% * 5.5328% (0.31 1.0 1.00 3.82 21.84) = 5.533% kept T HG3 LYS+ 74 - QD LYS+ 38 6.250% * 0.2056% (0.22 1.0 10.00 0.02 0.02) = 0.206% QG2 ILE 103 - HD2 LYS+ 74 6.250% * 0.0919% (0.98 1.0 1.00 0.02 0.02) = 0.092% QD1 LEU 67 - HD2 LYS+ 74 6.250% * 0.0865% (0.92 1.0 1.00 0.02 0.02) = 0.087% QD2 LEU 40 - HD2 LYS+ 74 6.250% * 0.0841% (0.90 1.0 1.00 0.02 0.02) = 0.084% QD2 LEU 71 - HD2 LYS+ 74 6.250% * 0.0644% (0.69 1.0 1.00 0.02 2.12) = 0.064% QD1 ILE 103 - HD2 LYS+ 74 6.250% * 0.0531% (0.57 1.0 1.00 0.02 0.02) = 0.053% QG2 ILE 119 - HD2 LYS+ 74 6.250% * 0.0352% (0.38 1.0 1.00 0.02 0.02) = 0.035% QG2 ILE 103 - QD LYS+ 38 6.250% * 0.0202% (0.21 1.0 1.00 0.02 0.02) = 0.020% QD1 LEU 67 - QD LYS+ 38 6.250% * 0.0190% (0.20 1.0 1.00 0.02 0.02) = 0.019% QD2 LEU 40 - QD LYS+ 38 6.250% * 0.0184% (0.20 1.0 1.00 0.02 1.35) = 0.018% QD2 LEU 71 - QD LYS+ 38 6.250% * 0.0141% (0.15 1.0 1.00 0.02 0.02) = 0.014% QD1 ILE 103 - QD LYS+ 38 6.250% * 0.0116% (0.12 1.0 1.00 0.02 0.02) = 0.012% QG2 ILE 119 - QD LYS+ 38 6.250% * 0.0077% (0.08 1.0 1.00 0.02 0.02) = 0.008% HB VAL 75 - QD LYS+ 38 6.250% * 0.0063% (0.07 1.0 1.00 0.02 0.02) = 0.006% Peak 880 (1.64, 1.64, 30.09 ppm): 2 diagonal assignments: * HD2 LYS+ 74 - HD2 LYS+ 74 (1.00) kept QD LYS+ 38 - QD LYS+ 38 (0.07) kept Peak 881 (2.80, 1.64, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.995, support = 3.98, residual support = 161.2: * O T QE LYS+ 74 - HD2 LYS+ 74 10.000% * 99.4851% (1.00 10.0 10.00 4.00 162.06) = 99.485% kept T QE LYS+ 74 - QD LYS+ 38 10.000% * 0.2182% (0.22 1.0 10.00 0.02 0.02) = 0.218% QB CYS 50 - HD2 LYS+ 74 10.000% * 0.0993% (1.00 1.0 1.00 0.02 0.02) = 0.099% HB3 ASN 69 - HD2 LYS+ 74 10.000% * 0.0760% (0.76 1.0 1.00 0.02 0.02) = 0.076% HB3 ASP- 78 - HD2 LYS+ 74 10.000% * 0.0373% (0.38 1.0 1.00 0.02 0.74) = 0.037% HB2 PHE 72 - HD2 LYS+ 74 10.000% * 0.0307% (0.31 1.0 1.00 0.02 1.30) = 0.031% QB CYS 50 - QD LYS+ 38 10.000% * 0.0218% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB3 ASN 69 - QD LYS+ 38 10.000% * 0.0167% (0.17 1.0 1.00 0.02 0.02) = 0.017% HB3 ASP- 78 - QD LYS+ 38 10.000% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.008% HB2 PHE 72 - QD LYS+ 38 10.000% * 0.0067% (0.07 1.0 1.00 0.02 0.02) = 0.007% Peak 882 (4.94, 2.80, 41.81 ppm): 3 chemical-shift based assignments, quality = 0.8, support = 4.92, residual support = 161.9: * T HA LYS+ 74 - QE LYS+ 74 33.333% * 99.8966% (0.80 10.00 4.93 162.06) = 99.897% kept HA THR 94 - QE LYS+ 74 33.333% * 0.0757% (0.61 1.00 0.02 0.02) = 0.076% HA MET 92 - QE LYS+ 74 33.333% * 0.0278% (0.22 1.00 0.02 0.02) = 0.028% Peak 883 (1.48, 2.80, 41.81 ppm): 10 chemical-shift based assignments, quality = 0.797, support = 4.6, residual support = 161.2: * T HB2 LYS+ 74 - QE LYS+ 74 10.000% * 99.4757% (0.80 10.00 4.62 162.06) = 99.476% kept HB3 LEU 40 - QE LYS+ 74 10.000% * 0.1114% (0.90 1.00 0.02 0.02) = 0.111% QB ALA 120 - QE LYS+ 74 10.000% * 0.0853% (0.69 1.00 0.02 0.02) = 0.085% HG LEU 115 - QE LYS+ 74 10.000% * 0.0853% (0.69 1.00 0.02 0.02) = 0.085% QG2 THR 26 - QE LYS+ 74 10.000% * 0.0654% (0.53 1.00 0.02 0.02) = 0.065% HG2 LYS+ 65 - QE LYS+ 74 10.000% * 0.0557% (0.45 1.00 0.02 0.02) = 0.056% HD2 LYS+ 121 - QE LYS+ 74 10.000% * 0.0466% (0.38 1.00 0.02 0.18) = 0.047% HG LEU 67 - QE LYS+ 74 10.000% * 0.0310% (0.25 1.00 0.02 0.02) = 0.031% HG LEU 40 - QE LYS+ 74 10.000% * 0.0218% (0.18 1.00 0.02 0.02) = 0.022% HB3 LEU 115 - QE LYS+ 74 10.000% * 0.0218% (0.18 1.00 0.02 0.02) = 0.022% Peak 884 (1.24, 2.80, 41.81 ppm): 10 chemical-shift based assignments, quality = 0.99, support = 4.33, residual support = 158.8: * O T HG2 LYS+ 74 - QE LYS+ 74 10.000% * 97.9515% (1.00 10.0 10.00 4.42 162.06) = 97.952% kept HG13 ILE 19 - QE LYS+ 74 10.000% * 1.1041% (0.92 1.0 1.00 0.24 5.61) = 1.104% kept T HG3 LYS+ 111 - QE LYS+ 74 10.000% * 0.3676% (0.38 1.0 10.00 0.02 0.02) = 0.368% QB ALA 91 - QE LYS+ 74 10.000% * 0.2251% (0.61 1.0 1.00 0.08 0.02) = 0.225% HG3 LYS+ 99 - QE LYS+ 74 10.000% * 0.0977% (1.00 1.0 1.00 0.02 0.02) = 0.098% HG LEU 71 - QE LYS+ 74 10.000% * 0.0977% (1.00 1.0 1.00 0.02 2.12) = 0.098% QG2 THR 39 - QE LYS+ 74 10.000% * 0.0594% (0.61 1.0 1.00 0.02 0.02) = 0.059% HG12 ILE 89 - QE LYS+ 74 10.000% * 0.0439% (0.45 1.0 1.00 0.02 0.02) = 0.044% HG3 LYS+ 38 - QE LYS+ 74 10.000% * 0.0334% (0.34 1.0 1.00 0.02 0.02) = 0.033% QG2 ILE 56 - QE LYS+ 74 10.000% * 0.0194% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 885 (0.98, 2.80, 41.81 ppm): 8 chemical-shift based assignments, quality = 0.957, support = 3.98, residual support = 153.5: * O T HG3 LYS+ 74 - QE LYS+ 74 12.500% * 93.9584% (1.00 10.0 10.00 4.00 162.06) = 93.958% kept HB VAL 75 - QE LYS+ 74 12.500% * 5.6255% (0.31 1.0 1.00 3.88 21.84) = 5.626% kept QG2 ILE 103 - QE LYS+ 74 12.500% * 0.0921% (0.98 1.0 1.00 0.02 0.02) = 0.092% QD1 LEU 67 - QE LYS+ 74 12.500% * 0.0867% (0.92 1.0 1.00 0.02 0.02) = 0.087% QD2 LEU 40 - QE LYS+ 74 12.500% * 0.0843% (0.90 1.0 1.00 0.02 0.02) = 0.084% QD2 LEU 71 - QE LYS+ 74 12.500% * 0.0645% (0.69 1.0 1.00 0.02 2.12) = 0.065% QD1 ILE 103 - QE LYS+ 74 12.500% * 0.0532% (0.57 1.0 1.00 0.02 0.02) = 0.053% QG2 ILE 119 - QE LYS+ 74 12.500% * 0.0353% (0.38 1.0 1.00 0.02 0.02) = 0.035% Peak 886 (1.64, 2.80, 41.81 ppm): 9 chemical-shift based assignments, quality = 0.992, support = 3.97, residual support = 160.8: * O T HD2 LYS+ 74 - QE LYS+ 74 11.111% * 99.2156% (1.00 10.0 10.00 4.00 162.06) = 99.216% kept T QD LYS+ 38 - QE LYS+ 74 11.111% * 0.3384% (0.34 1.0 10.00 0.02 0.02) = 0.338% QB ALA 57 - QE LYS+ 74 11.111% * 0.0861% (0.87 1.0 1.00 0.02 0.02) = 0.086% HD3 LYS+ 111 - QE LYS+ 74 11.111% * 0.0829% (0.84 1.0 1.00 0.02 0.02) = 0.083% HB2 LYS+ 121 - QE LYS+ 74 11.111% * 0.0602% (0.61 1.0 1.00 0.02 0.18) = 0.060% HB3 LEU 123 - QE LYS+ 74 11.111% * 0.0562% (0.57 1.0 1.00 0.02 0.02) = 0.056% QD LYS+ 65 - QE LYS+ 74 11.111% * 0.0562% (0.57 1.0 1.00 0.02 0.02) = 0.056% QD LYS+ 33 - QE LYS+ 74 11.111% * 0.0562% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB VAL 83 - QE LYS+ 74 11.111% * 0.0483% (0.49 1.0 1.00 0.02 0.02) = 0.048% Peak 887 (2.80, 2.80, 41.81 ppm): 1 diagonal assignment: * QE LYS+ 74 - QE LYS+ 74 (1.00) kept Peak 888 (3.71, 3.71, 61.73 ppm): 1 diagonal assignment: * HA VAL 75 - HA VAL 75 (1.00) kept Peak 889 (1.00, 3.71, 61.73 ppm): 7 chemical-shift based assignments, quality = 0.956, support = 3.44, residual support = 69.2: * O T HB VAL 75 - HA VAL 75 14.286% * 93.8375% (1.00 10.0 10.00 3.43 72.48) = 93.838% kept HG3 LYS+ 74 - HA VAL 75 14.286% * 5.6192% (0.31 1.0 1.00 3.88 21.84) = 5.619% kept T QD1 ILE 119 - HA VAL 75 14.286% * 0.3858% (0.41 1.0 10.00 0.02 0.02) = 0.386% QD2 LEU 40 - HA VAL 75 14.286% * 0.0531% (0.57 1.0 1.00 0.02 0.02) = 0.053% QD1 LEU 67 - HA VAL 75 14.286% * 0.0494% (0.53 1.0 1.00 0.02 0.02) = 0.049% QG2 ILE 103 - HA VAL 75 14.286% * 0.0386% (0.41 1.0 1.00 0.02 0.02) = 0.039% HB2 LEU 104 - HA VAL 75 14.286% * 0.0164% (0.18 1.0 1.00 0.02 0.02) = 0.016% Peak 890 (0.44, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 0.999, support = 4.0, residual support = 72.4: * O T QG1 VAL 75 - HA VAL 75 50.000% * 99.9055% (1.00 10.0 10.00 4.00 72.48) = 99.905% kept QD1 LEU 115 - HA VAL 75 50.000% * 0.0945% (0.95 1.0 1.00 0.02 0.02) = 0.095% Peak 891 (0.13, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.86, residual support = 68.9: * O T QG2 VAL 75 - HA VAL 75 50.000% * 95.0606% (1.00 10.0 10.00 4.00 72.48) = 95.061% kept QG2 VAL 42 - HA VAL 75 50.000% * 4.9394% (0.97 1.0 1.00 1.08 0.43) = 4.939% kept Peak 892 (3.71, 1.00, 35.37 ppm): 5 chemical-shift based assignments, quality = 0.978, support = 3.35, residual support = 70.6: * O T HA VAL 75 - HB VAL 75 20.000% * 97.3498% (1.00 10.0 10.00 3.43 72.48) = 97.350% kept T HA ILE 119 - HB VAL 75 20.000% * 2.5281% (0.18 1.0 10.00 0.30 0.02) = 2.528% kept HD3 PRO 58 - HB VAL 75 20.000% * 0.0873% (0.90 1.0 1.00 0.02 0.02) = 0.087% HA ALA 61 - HB VAL 75 20.000% * 0.0217% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB2 TRP 49 - HB VAL 75 20.000% * 0.0132% (0.14 1.0 1.00 0.02 0.02) = 0.013% Peak 893 (1.00, 1.00, 35.37 ppm): 1 diagonal assignment: * HB VAL 75 - HB VAL 75 (1.00) kept Peak 894 (0.44, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.995, support = 3.37, residual support = 72.1: * O T QG1 VAL 75 - HB VAL 75 50.000% * 99.5457% (1.00 10.0 10.00 3.39 72.48) = 99.546% kept QD1 LEU 115 - HB VAL 75 50.000% * 0.4543% (0.95 1.0 1.00 0.10 0.02) = 0.454% Peak 895 (0.13, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.994, support = 2.79, residual support = 59.6: * O T QG2 VAL 75 - HB VAL 75 50.000% * 82.0752% (1.00 10.0 10.00 3.31 72.48) = 82.075% kept T QG2 VAL 42 - HB VAL 75 50.000% * 17.9248% (0.97 1.0 10.00 0.45 0.43) = 17.925% kept Peak 896 (3.71, 0.44, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.994, support = 3.97, residual support = 72.0: * O T HA VAL 75 - QG1 VAL 75 20.000% * 99.3745% (1.00 10.0 10.00 4.00 72.48) = 99.374% kept HD3 PRO 58 - QG1 VAL 75 20.000% * 0.3734% (0.90 1.0 1.00 0.08 0.02) = 0.373% T HA ALA 61 - QG1 VAL 75 20.000% * 0.2212% (0.22 1.0 10.00 0.02 0.02) = 0.221% HA ILE 119 - QG1 VAL 75 20.000% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.017% HB2 TRP 49 - QG1 VAL 75 20.000% * 0.0134% (0.14 1.0 1.00 0.02 0.02) = 0.013% Peak 897 (1.00, 0.44, 21.81 ppm): 7 chemical-shift based assignments, quality = 0.96, support = 3.41, residual support = 69.5: * O T HB VAL 75 - QG1 VAL 75 14.286% * 94.2303% (1.00 10.0 10.00 3.39 72.48) = 94.230% kept HG3 LYS+ 74 - QG1 VAL 75 14.286% * 5.5728% (0.31 1.0 1.00 3.83 21.84) = 5.573% kept QD2 LEU 40 - QG1 VAL 75 14.286% * 0.0533% (0.57 1.0 1.00 0.02 0.02) = 0.053% QD1 LEU 67 - QG1 VAL 75 14.286% * 0.0496% (0.53 1.0 1.00 0.02 0.02) = 0.050% QG2 ILE 103 - QG1 VAL 75 14.286% * 0.0387% (0.41 1.0 1.00 0.02 0.02) = 0.039% QD1 ILE 119 - QG1 VAL 75 14.286% * 0.0387% (0.41 1.0 1.00 0.02 0.02) = 0.039% HB2 LEU 104 - QG1 VAL 75 14.286% * 0.0165% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 898 (0.44, 0.44, 21.81 ppm): 1 diagonal assignment: * QG1 VAL 75 - QG1 VAL 75 (1.00) kept Peak 899 (0.13, 0.44, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.86, residual support = 69.0: * O T QG2 VAL 75 - QG1 VAL 75 50.000% * 95.2142% (1.00 10.0 10.00 4.00 72.48) = 95.214% kept QG2 VAL 42 - QG1 VAL 75 50.000% * 4.7858% (0.97 1.0 1.00 1.04 0.43) = 4.786% kept Peak 900 (3.71, 0.13, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 3.99, residual support = 72.4: * O T HA VAL 75 - QG2 VAL 75 20.000% * 99.8572% (1.00 10.0 10.00 4.00 72.48) = 99.857% kept HD3 PRO 58 - QG2 VAL 75 20.000% * 0.0896% (0.90 1.0 1.00 0.02 0.02) = 0.090% HA ALA 61 - QG2 VAL 75 20.000% * 0.0222% (0.22 1.0 1.00 0.02 0.02) = 0.022% HA ILE 119 - QG2 VAL 75 20.000% * 0.0175% (0.18 1.0 1.00 0.02 0.02) = 0.017% HB2 TRP 49 - QG2 VAL 75 20.000% * 0.0135% (0.14 1.0 1.00 0.02 0.02) = 0.014% Peak 901 (1.00, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 0.96, support = 3.33, residual support = 69.5: * O T HB VAL 75 - QG2 VAL 75 14.286% * 94.2675% (1.00 10.0 10.00 3.31 72.48) = 94.268% kept HG3 LYS+ 74 - QG2 VAL 75 14.286% * 5.5355% (0.31 1.0 1.00 3.81 21.84) = 5.535% kept QD2 LEU 40 - QG2 VAL 75 14.286% * 0.0534% (0.57 1.0 1.00 0.02 0.02) = 0.053% QD1 LEU 67 - QG2 VAL 75 14.286% * 0.0496% (0.53 1.0 1.00 0.02 0.02) = 0.050% QG2 ILE 103 - QG2 VAL 75 14.286% * 0.0388% (0.41 1.0 1.00 0.02 0.02) = 0.039% QD1 ILE 119 - QG2 VAL 75 14.286% * 0.0388% (0.41 1.0 1.00 0.02 0.02) = 0.039% HB2 LEU 104 - QG2 VAL 75 14.286% * 0.0165% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 902 (0.44, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.999, support = 4.0, residual support = 72.4: * O T QG1 VAL 75 - QG2 VAL 75 50.000% * 99.9055% (1.00 10.0 10.00 4.00 72.48) = 99.905% kept QD1 LEU 115 - QG2 VAL 75 50.000% * 0.0945% (0.95 1.0 1.00 0.02 0.02) = 0.095% Peak 903 (0.13, 0.13, 21.81 ppm): 1 diagonal assignment: * QG2 VAL 75 - QG2 VAL 75 (1.00) kept Peak 904 (5.02, 5.02, 52.40 ppm): 2 diagonal assignments: * HA ASP- 76 - HA ASP- 76 (1.00) kept HA LEU 67 - HA LEU 67 (0.04) kept Peak 905 (2.90, 5.02, 52.40 ppm): 12 chemical-shift based assignments, quality = 0.922, support = 2.57, residual support = 29.2: * O T HB2 ASP- 76 - HA ASP- 76 8.333% * 87.6840% (1.00 10.0 10.00 2.70 32.43) = 87.684% kept HB2 ASP- 78 - HA ASP- 76 8.333% * 5.0140% (0.73 1.0 1.00 1.57 4.98) = 5.014% kept T QE LYS+ 66 - HA ASP- 76 8.333% * 3.6019% (0.22 1.0 10.00 0.37 0.02) = 3.602% kept T QE LYS+ 66 - HA LEU 67 8.333% * 3.2028% (0.04 1.0 10.00 3.51 16.05) = 3.203% kept T QE LYS+ 33 - HA ASP- 76 8.333% * 0.1952% (0.22 1.0 10.00 0.02 0.02) = 0.195% T HB2 ASP- 76 - HA LEU 67 8.333% * 0.1439% (0.16 1.0 10.00 0.02 1.10) = 0.144% HB2 ASN 69 - HA ASP- 76 8.333% * 0.0859% (0.98 1.0 1.00 0.02 0.02) = 0.086% T QE LYS+ 33 - HA LEU 67 8.333% * 0.0320% (0.04 1.0 10.00 0.02 0.02) = 0.032% HB2 ASN 69 - HA LEU 67 8.333% * 0.0141% (0.16 1.0 1.00 0.02 3.02) = 0.014% HB2 ASN 28 - HA ASP- 76 8.333% * 0.0135% (0.15 1.0 1.00 0.02 0.02) = 0.014% HB2 ASP- 78 - HA LEU 67 8.333% * 0.0104% (0.12 1.0 1.00 0.02 0.02) = 0.010% HB2 ASN 28 - HA LEU 67 8.333% * 0.0022% (0.03 1.0 1.00 0.02 0.02) = 0.002% Peak 906 (2.24, 5.02, 52.40 ppm): 16 chemical-shift based assignments, quality = 0.861, support = 2.76, residual support = 32.2: * O T HB3 ASP- 76 - HA ASP- 76 6.250% * 99.2676% (0.87 10.0 10.00 2.78 32.43) = 99.268% kept T HB3 ASP- 76 - HA LEU 67 6.250% * 0.1629% (0.14 1.0 10.00 0.02 1.10) = 0.163% HB2 ASP- 105 - HA ASP- 76 6.250% * 0.1134% (0.99 1.0 1.00 0.02 0.02) = 0.113% HG3 MET 92 - HA ASP- 76 6.250% * 0.0993% (0.87 1.0 1.00 0.02 0.02) = 0.099% HG2 GLU- 100 - HA ASP- 76 6.250% * 0.0916% (0.80 1.0 1.00 0.02 0.02) = 0.092% HB2 GLU- 29 - HA ASP- 76 6.250% * 0.0875% (0.76 1.0 1.00 0.02 0.02) = 0.087% HG12 ILE 119 - HA ASP- 76 6.250% * 0.0430% (0.38 1.0 1.00 0.02 0.02) = 0.043% HB2 MET 96 - HA ASP- 76 6.250% * 0.0390% (0.34 1.0 1.00 0.02 0.02) = 0.039% HB2 ASP- 105 - HA LEU 67 6.250% * 0.0186% (0.16 1.0 1.00 0.02 0.02) = 0.019% HG3 MET 92 - HA LEU 67 6.250% * 0.0163% (0.14 1.0 1.00 0.02 0.02) = 0.016% QG GLN 90 - HA ASP- 76 6.250% * 0.0155% (0.14 1.0 1.00 0.02 0.02) = 0.015% HG2 GLU- 100 - HA LEU 67 6.250% * 0.0150% (0.13 1.0 1.00 0.02 0.02) = 0.015% HB2 GLU- 29 - HA LEU 67 6.250% * 0.0143% (0.13 1.0 1.00 0.02 0.02) = 0.014% HG12 ILE 119 - HA LEU 67 6.250% * 0.0070% (0.06 1.0 1.00 0.02 0.02) = 0.007% HB2 MET 96 - HA LEU 67 6.250% * 0.0064% (0.06 1.0 1.00 0.02 0.44) = 0.006% QG GLN 90 - HA LEU 67 6.250% * 0.0025% (0.02 1.0 1.00 0.02 0.02) = 0.003% Peak 907 (5.02, 2.90, 42.19 ppm): 6 chemical-shift based assignments, quality = 0.993, support = 2.68, residual support = 32.2: * O T HA ASP- 76 - HB2 ASP- 76 16.667% * 99.3094% (1.00 10.0 10.00 2.70 32.43) = 99.309% kept T HA LEU 67 - HB2 ASP- 76 16.667% * 0.2476% (0.25 1.0 10.00 0.02 1.10) = 0.248% T HA ASP- 76 - QE LYS+ 66 16.667% * 0.2065% (0.21 1.0 10.00 0.02 0.02) = 0.206% T HA ASP- 76 - QE LYS+ 33 16.667% * 0.1481% (0.15 1.0 10.00 0.02 0.02) = 0.148% T HA LEU 67 - QE LYS+ 66 16.667% * 0.0515% (0.05 1.0 10.00 0.02 16.05) = 0.051% T HA LEU 67 - QE LYS+ 33 16.667% * 0.0369% (0.04 1.0 10.00 0.02 0.02) = 0.037% Peak 908 (2.90, 2.90, 42.19 ppm): 3 diagonal assignments: * HB2 ASP- 76 - HB2 ASP- 76 (1.00) kept QE LYS+ 66 - QE LYS+ 66 (0.05) kept QE LYS+ 33 - QE LYS+ 33 (0.03) kept Peak 909 (2.24, 2.90, 42.19 ppm): 24 chemical-shift based assignments, quality = 0.859, support = 2.59, residual support = 32.1: * O T HB3 ASP- 76 - HB2 ASP- 76 4.167% * 98.9845% (0.87 10.0 10.00 2.62 32.43) = 98.984% kept T HB3 ASP- 76 - QE LYS+ 66 4.167% * 0.2058% (0.18 1.0 10.00 0.02 0.02) = 0.206% T HB3 ASP- 76 - QE LYS+ 33 4.167% * 0.1476% (0.13 1.0 10.00 0.02 0.02) = 0.148% HB2 ASP- 105 - HB2 ASP- 76 4.167% * 0.1131% (0.99 1.0 1.00 0.02 0.02) = 0.113% HG3 MET 92 - HB2 ASP- 76 4.167% * 0.0990% (0.87 1.0 1.00 0.02 0.02) = 0.099% HG2 GLU- 100 - HB2 ASP- 76 4.167% * 0.0914% (0.80 1.0 1.00 0.02 0.02) = 0.091% HB2 GLU- 29 - HB2 ASP- 76 4.167% * 0.0872% (0.76 1.0 1.00 0.02 0.02) = 0.087% HG12 ILE 119 - HB2 ASP- 76 4.167% * 0.0428% (0.38 1.0 1.00 0.02 0.02) = 0.043% HB2 MET 96 - HB2 ASP- 76 4.167% * 0.0389% (0.34 1.0 1.00 0.02 0.02) = 0.039% HB2 ASP- 105 - QE LYS+ 66 4.167% * 0.0235% (0.21 1.0 1.00 0.02 0.02) = 0.024% HG3 MET 92 - QE LYS+ 66 4.167% * 0.0206% (0.18 1.0 1.00 0.02 0.02) = 0.021% HG2 GLU- 100 - QE LYS+ 66 4.167% * 0.0190% (0.17 1.0 1.00 0.02 0.02) = 0.019% HB2 GLU- 29 - QE LYS+ 66 4.167% * 0.0181% (0.16 1.0 1.00 0.02 0.02) = 0.018% HB2 ASP- 105 - QE LYS+ 33 4.167% * 0.0169% (0.15 1.0 1.00 0.02 0.02) = 0.017% QG GLN 90 - HB2 ASP- 76 4.167% * 0.0154% (0.14 1.0 1.00 0.02 0.02) = 0.015% HG3 MET 92 - QE LYS+ 33 4.167% * 0.0148% (0.13 1.0 1.00 0.02 0.02) = 0.015% HG2 GLU- 100 - QE LYS+ 33 4.167% * 0.0136% (0.12 1.0 1.00 0.02 0.02) = 0.014% HB2 GLU- 29 - QE LYS+ 33 4.167% * 0.0130% (0.11 1.0 1.00 0.02 0.02) = 0.013% HG12 ILE 119 - QE LYS+ 66 4.167% * 0.0089% (0.08 1.0 1.00 0.02 0.02) = 0.009% HB2 MET 96 - QE LYS+ 66 4.167% * 0.0081% (0.07 1.0 1.00 0.02 0.02) = 0.008% HG12 ILE 119 - QE LYS+ 33 4.167% * 0.0064% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB2 MET 96 - QE LYS+ 33 4.167% * 0.0058% (0.05 1.0 1.00 0.02 0.02) = 0.006% QG GLN 90 - QE LYS+ 66 4.167% * 0.0032% (0.03 1.0 1.00 0.02 0.02) = 0.003% QG GLN 90 - QE LYS+ 33 4.167% * 0.0023% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 910 (5.02, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.865, support = 2.77, residual support = 32.3: * O T HA ASP- 76 - HB3 ASP- 76 50.000% * 99.7513% (0.87 10.0 10.00 2.78 32.43) = 99.751% kept T HA LEU 67 - HB3 ASP- 76 50.000% * 0.2487% (0.22 1.0 10.00 0.02 1.10) = 0.249% Peak 911 (2.90, 2.24, 42.19 ppm): 6 chemical-shift based assignments, quality = 0.862, support = 2.6, residual support = 32.2: * O T HB2 ASP- 76 - HB3 ASP- 76 16.667% * 99.3726% (0.87 10.0 10.00 2.62 32.43) = 99.373% kept T QE LYS+ 33 - HB3 ASP- 76 16.667% * 0.2212% (0.19 1.0 10.00 0.02 0.02) = 0.221% T QE LYS+ 66 - HB3 ASP- 76 16.667% * 0.2212% (0.19 1.0 10.00 0.02 0.02) = 0.221% HB2 ASN 69 - HB3 ASP- 76 16.667% * 0.0974% (0.85 1.0 1.00 0.02 0.02) = 0.097% HB2 ASP- 78 - HB3 ASP- 76 16.667% * 0.0722% (0.63 1.0 1.00 0.02 4.98) = 0.072% HB2 ASN 28 - HB3 ASP- 76 16.667% * 0.0153% (0.13 1.0 1.00 0.02 0.02) = 0.015% Peak 912 (2.24, 2.24, 42.19 ppm): 1 diagonal assignment: * HB3 ASP- 76 - HB3 ASP- 76 (0.75) kept Peak 913 (3.58, 3.58, 65.17 ppm): 1 diagonal assignment: * HA THR 77 - HA THR 77 (1.00) kept Peak 914 (4.28, 3.58, 65.17 ppm): 12 chemical-shift based assignments, quality = 0.976, support = 2.74, residual support = 30.4: * O T HB THR 77 - HA THR 77 8.333% * 93.7029% (1.00 10.0 10.00 2.82 32.41) = 93.703% kept HA GLU- 79 - HA THR 77 8.333% * 5.7009% (0.69 1.0 1.00 1.77 0.02) = 5.701% kept HA SER 85 - HA THR 77 8.333% * 0.0937% (1.00 1.0 1.00 0.02 0.02) = 0.094% HA ASP- 44 - HA THR 77 8.333% * 0.0929% (0.99 1.0 1.00 0.02 0.02) = 0.093% HA MET 11 - HA THR 77 8.333% * 0.0918% (0.98 1.0 1.00 0.02 0.02) = 0.092% HA ILE 103 - HA THR 77 8.333% * 0.0918% (0.98 1.0 1.00 0.02 0.02) = 0.092% HA THR 39 - HA THR 77 8.333% * 0.0568% (0.61 1.0 1.00 0.02 0.02) = 0.057% HA1 GLY 51 - HA THR 77 8.333% * 0.0456% (0.49 1.0 1.00 0.02 0.02) = 0.046% HA ALA 12 - HA THR 77 8.333% * 0.0385% (0.41 1.0 1.00 0.02 0.02) = 0.039% HA ASP- 86 - HA THR 77 8.333% * 0.0352% (0.38 1.0 1.00 0.02 0.02) = 0.035% HA GLU- 14 - HA THR 77 8.333% * 0.0289% (0.31 1.0 1.00 0.02 0.02) = 0.029% HA ALA 57 - HA THR 77 8.333% * 0.0209% (0.22 1.0 1.00 0.02 0.02) = 0.021% Peak 915 (1.30, 3.58, 65.17 ppm): 6 chemical-shift based assignments, quality = 0.99, support = 2.7, residual support = 31.8: * O T QG2 THR 77 - HA THR 77 16.667% * 98.2502% (1.00 10.0 10.00 2.73 32.41) = 98.250% kept HG2 LYS+ 38 - HA THR 77 16.667% * 1.5951% (0.45 1.0 1.00 0.72 0.02) = 1.595% kept QB ALA 88 - HA THR 77 16.667% * 0.0787% (0.80 1.0 1.00 0.02 0.02) = 0.079% HG2 LYS+ 99 - HA THR 77 16.667% * 0.0335% (0.34 1.0 1.00 0.02 0.02) = 0.034% QG2 THR 23 - HA THR 77 16.667% * 0.0273% (0.28 1.0 1.00 0.02 0.45) = 0.027% HG2 LYS+ 111 - HA THR 77 16.667% * 0.0152% (0.15 1.0 1.00 0.02 0.13) = 0.015% Peak 916 (3.58, 4.28, 68.30 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 2.82, residual support = 32.4: * O T HA THR 77 - HB THR 77 33.333% * 99.9104% (1.00 10.0 10.00 2.82 32.41) = 99.910% kept HD2 PRO 93 - HB THR 77 33.333% * 0.0448% (0.45 1.0 1.00 0.02 0.02) = 0.045% HB2 TRP 27 - HB THR 77 33.333% * 0.0448% (0.45 1.0 1.00 0.02 0.02) = 0.045% Peak 917 (4.28, 4.28, 68.30 ppm): 1 diagonal assignment: * HB THR 77 - HB THR 77 (1.00) kept Peak 918 (1.30, 4.28, 68.30 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 2.3, residual support = 32.3: * O T QG2 THR 77 - HB THR 77 16.667% * 99.5496% (1.00 10.0 10.00 2.31 32.41) = 99.550% kept T QG2 THR 23 - HB THR 77 16.667% * 0.2768% (0.28 1.0 10.00 0.02 0.45) = 0.277% QB ALA 88 - HB THR 77 16.667% * 0.0797% (0.80 1.0 1.00 0.02 0.02) = 0.080% HG2 LYS+ 38 - HB THR 77 16.667% * 0.0446% (0.45 1.0 1.00 0.02 0.02) = 0.045% HG2 LYS+ 99 - HB THR 77 16.667% * 0.0340% (0.34 1.0 1.00 0.02 0.02) = 0.034% HG2 LYS+ 111 - HB THR 77 16.667% * 0.0154% (0.15 1.0 1.00 0.02 0.13) = 0.015% Peak 919 (3.58, 1.30, 23.34 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 2.73, residual support = 32.4: * O T HA THR 77 - QG2 THR 77 33.333% * 99.9104% (1.00 10.0 10.00 2.73 32.41) = 99.910% kept HD2 PRO 93 - QG2 THR 77 33.333% * 0.0448% (0.45 1.0 1.00 0.02 0.02) = 0.045% HB2 TRP 27 - QG2 THR 77 33.333% * 0.0448% (0.45 1.0 1.00 0.02 0.02) = 0.045% Peak 920 (4.28, 1.30, 23.34 ppm): 12 chemical-shift based assignments, quality = 0.994, support = 2.24, residual support = 30.8: * O T HB THR 77 - QG2 THR 77 8.333% * 95.0788% (1.00 10.0 10.00 2.31 32.41) = 95.079% kept HA ASP- 44 - QG2 THR 77 8.333% * 4.3452% (0.99 1.0 1.00 0.92 0.02) = 4.345% kept HA SER 85 - QG2 THR 77 8.333% * 0.0951% (1.00 1.0 1.00 0.02 0.02) = 0.095% HA MET 11 - QG2 THR 77 8.333% * 0.0932% (0.98 1.0 1.00 0.02 0.02) = 0.093% HA ILE 103 - QG2 THR 77 8.333% * 0.0932% (0.98 1.0 1.00 0.02 0.02) = 0.093% HA GLU- 79 - QG2 THR 77 8.333% * 0.0653% (0.69 1.0 1.00 0.02 0.02) = 0.065% HA THR 39 - QG2 THR 77 8.333% * 0.0577% (0.61 1.0 1.00 0.02 0.02) = 0.058% HA1 GLY 51 - QG2 THR 77 8.333% * 0.0463% (0.49 1.0 1.00 0.02 0.02) = 0.046% HA ALA 12 - QG2 THR 77 8.333% * 0.0391% (0.41 1.0 1.00 0.02 0.02) = 0.039% HA ASP- 86 - QG2 THR 77 8.333% * 0.0357% (0.38 1.0 1.00 0.02 0.02) = 0.036% HA GLU- 14 - QG2 THR 77 8.333% * 0.0293% (0.31 1.0 1.00 0.02 0.02) = 0.029% HA ALA 57 - QG2 THR 77 8.333% * 0.0212% (0.22 1.0 1.00 0.02 0.02) = 0.021% Peak 921 (1.30, 1.30, 23.34 ppm): 1 diagonal assignment: * QG2 THR 77 - QG2 THR 77 (1.00) kept Peak 922 (4.83, 4.83, 56.44 ppm): 1 diagonal assignment: * HA ASP- 78 - HA ASP- 78 (1.00) kept Peak 923 (2.91, 4.83, 56.44 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 3.21, residual support = 35.3: * O T HB2 ASP- 78 - HA ASP- 78 14.286% * 95.1692% (1.00 10.0 10.00 3.35 37.00) = 95.169% kept HB2 ASP- 76 - HA ASP- 78 14.286% * 2.4202% (0.73 1.0 1.00 0.70 4.98) = 2.420% kept HB2 ASN 69 - HA ASP- 78 14.286% * 1.4214% (0.61 1.0 1.00 0.49 0.02) = 1.421% kept QE LYS+ 33 - HA ASP- 78 14.286% * 0.8846% (0.65 1.0 1.00 0.29 0.11) = 0.885% HB2 ASN 28 - HA ASP- 78 14.286% * 0.0501% (0.53 1.0 1.00 0.02 0.02) = 0.050% QE LYS+ 65 - HA ASP- 78 14.286% * 0.0357% (0.38 1.0 1.00 0.02 0.02) = 0.036% HB2 ASP- 86 - HA ASP- 78 14.286% * 0.0188% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 924 (2.78, 4.83, 56.44 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 2.0, residual support = 37.0: * O T HB3 ASP- 78 - HA ASP- 78 20.000% * 99.8720% (1.00 10.0 10.00 2.00 37.00) = 99.872% kept HB3 HIS 122 - HA ASP- 78 20.000% * 0.0411% (0.41 1.0 1.00 0.02 0.02) = 0.041% QE LYS+ 74 - HA ASP- 78 20.000% * 0.0375% (0.38 1.0 1.00 0.02 0.74) = 0.037% QB CYS 50 - HA ASP- 78 20.000% * 0.0341% (0.34 1.0 1.00 0.02 0.02) = 0.034% QE LYS+ 121 - HA ASP- 78 20.000% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 925 (4.83, 2.91, 41.22 ppm): 5 chemical-shift based assignments, quality = 0.986, support = 3.29, residual support = 36.1: * O T HA ASP- 78 - HB2 ASP- 78 20.000% * 97.4495% (1.00 10.0 10.00 3.35 37.00) = 97.450% kept HA LEU 80 - HB2 ASP- 78 20.000% * 2.4177% (0.49 1.0 1.00 1.02 3.03) = 2.418% kept HA THR 23 - HB2 ASP- 78 20.000% * 0.0845% (0.87 1.0 1.00 0.02 0.02) = 0.085% HB THR 23 - HB2 ASP- 78 20.000% * 0.0332% (0.34 1.0 1.00 0.02 0.02) = 0.033% HA ASP- 105 - HB2 ASP- 78 20.000% * 0.0150% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 926 (2.91, 2.91, 41.22 ppm): 1 diagonal assignment: * HB2 ASP- 78 - HB2 ASP- 78 (1.00) kept Peak 927 (2.78, 2.91, 41.22 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 2.87, residual support = 37.0: * O T HB3 ASP- 78 - HB2 ASP- 78 20.000% * 99.8720% (1.00 10.0 10.00 2.87 37.00) = 99.872% kept HB3 HIS 122 - HB2 ASP- 78 20.000% * 0.0411% (0.41 1.0 1.00 0.02 0.02) = 0.041% QE LYS+ 74 - HB2 ASP- 78 20.000% * 0.0375% (0.38 1.0 1.00 0.02 0.74) = 0.037% QB CYS 50 - HB2 ASP- 78 20.000% * 0.0341% (0.34 1.0 1.00 0.02 0.02) = 0.034% QE LYS+ 121 - HB2 ASP- 78 20.000% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 928 (4.83, 2.78, 41.22 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 2.0, residual support = 36.9: * O T HA ASP- 78 - HB3 ASP- 78 20.000% * 99.8154% (1.00 10.0 10.00 2.00 37.00) = 99.815% kept HA THR 23 - HB3 ASP- 78 20.000% * 0.0866% (0.87 1.0 1.00 0.02 0.02) = 0.087% HA LEU 80 - HB3 ASP- 78 20.000% * 0.0486% (0.49 1.0 1.00 0.02 3.03) = 0.049% HB THR 23 - HB3 ASP- 78 20.000% * 0.0340% (0.34 1.0 1.00 0.02 0.02) = 0.034% HA ASP- 105 - HB3 ASP- 78 20.000% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 929 (2.91, 2.78, 41.22 ppm): 7 chemical-shift based assignments, quality = 0.985, support = 2.8, residual support = 36.1: * O T HB2 ASP- 78 - HB3 ASP- 78 14.286% * 97.2394% (1.00 10.0 10.00 2.87 37.00) = 97.239% kept HB2 ASP- 76 - HB3 ASP- 78 14.286% * 1.7214% (0.73 1.0 1.00 0.49 4.98) = 1.721% kept HB2 ASN 69 - HB3 ASP- 78 14.286% * 0.8693% (0.61 1.0 1.00 0.29 0.02) = 0.869% QE LYS+ 33 - HB3 ASP- 78 14.286% * 0.0629% (0.65 1.0 1.00 0.02 0.11) = 0.063% HB2 ASN 28 - HB3 ASP- 78 14.286% * 0.0512% (0.53 1.0 1.00 0.02 0.02) = 0.051% QE LYS+ 65 - HB3 ASP- 78 14.286% * 0.0365% (0.38 1.0 1.00 0.02 0.02) = 0.036% HB2 ASP- 86 - HB3 ASP- 78 14.286% * 0.0192% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 930 (2.78, 2.78, 41.22 ppm): 1 diagonal assignment: * HB3 ASP- 78 - HB3 ASP- 78 (1.00) kept Peak 931 (4.27, 4.27, 58.55 ppm): 1 diagonal assignment: * HA GLU- 79 - HA GLU- 79 (1.00) kept Peak 932 (2.31, 4.27, 58.55 ppm): 7 chemical-shift based assignments, quality = 0.982, support = 4.22, residual support = 46.5: * O T HB2 GLU- 79 - HA GLU- 79 14.286% * 96.7111% (1.00 10.0 10.00 4.36 48.13) = 96.711% kept HG2 PRO 52 - HA GLU- 79 14.286% * 1.8666% (0.80 1.0 1.00 0.48 0.02) = 1.867% kept T HG3 GLU- 36 - HA GLU- 79 14.286% * 0.9333% (0.97 1.0 10.00 0.02 0.02) = 0.933% T QB MET 11 - HA GLU- 79 14.286% * 0.2412% (0.25 1.0 10.00 0.02 0.02) = 0.241% QG GLU- 114 - HA GLU- 79 14.286% * 0.0959% (0.99 1.0 1.00 0.02 0.02) = 0.096% HG2 MET 92 - HA GLU- 79 14.286% * 0.0933% (0.97 1.0 1.00 0.02 0.02) = 0.093% HG3 GLU- 25 - HA GLU- 79 14.286% * 0.0587% (0.61 1.0 1.00 0.02 0.02) = 0.059% Peak 933 (2.38, 4.27, 58.55 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.33, residual support = 48.0: * O T QG GLU- 79 - HA GLU- 79 16.667% * 99.7507% (1.00 10.0 10.00 3.33 48.13) = 99.751% kept QG GLN 32 - HA GLU- 79 16.667% * 0.0865% (0.87 1.0 1.00 0.02 1.11) = 0.087% HB2 GLU- 100 - HA GLU- 79 16.667% * 0.0565% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB2 GLN 116 - HA GLU- 79 16.667% * 0.0447% (0.45 1.0 1.00 0.02 0.02) = 0.045% HB3 PHE 97 - HA GLU- 79 16.667% * 0.0308% (0.31 1.0 1.00 0.02 0.02) = 0.031% HB VAL 107 - HA GLU- 79 16.667% * 0.0308% (0.31 1.0 1.00 0.02 0.02) = 0.031% Peak 934 (4.27, 2.31, 31.53 ppm): 9 chemical-shift based assignments, quality = 0.994, support = 4.33, residual support = 47.8: * O T HA GLU- 79 - HB2 GLU- 79 11.111% * 99.4064% (1.00 10.0 10.00 4.36 48.13) = 99.406% kept HA THR 39 - HB2 GLU- 79 11.111% * 0.0985% (0.99 1.0 1.00 0.02 0.02) = 0.099% HA1 GLY 51 - HB2 GLU- 79 11.111% * 0.0940% (0.95 1.0 1.00 0.02 0.02) = 0.094% HA ILE 103 - HB2 GLU- 79 11.111% * 0.0796% (0.80 1.0 1.00 0.02 0.02) = 0.080% HA SER 85 - HB2 GLU- 79 11.111% * 0.0683% (0.69 1.0 1.00 0.02 0.02) = 0.068% HB THR 77 - HB2 GLU- 79 11.111% * 0.0683% (0.69 1.0 1.00 0.02 0.02) = 0.068% HA ALA 57 - HB2 GLU- 79 11.111% * 0.0683% (0.69 1.0 1.00 0.02 0.02) = 0.068% HA ASP- 44 - HB2 GLU- 79 11.111% * 0.0603% (0.61 1.0 1.00 0.02 0.02) = 0.060% HA MET 11 - HB2 GLU- 79 11.111% * 0.0563% (0.57 1.0 1.00 0.02 0.02) = 0.056% Peak 935 (2.31, 2.31, 31.53 ppm): 1 diagonal assignment: * HB2 GLU- 79 - HB2 GLU- 79 (1.00) kept Peak 936 (2.38, 2.31, 31.53 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 2.86, residual support = 47.2: * O T QG GLU- 79 - HB2 GLU- 79 16.667% * 98.0588% (1.00 10.0 10.00 2.91 48.13) = 98.059% kept QG GLN 32 - HB2 GLU- 79 16.667% * 1.7812% (0.87 1.0 1.00 0.42 1.11) = 1.781% kept HB2 GLU- 100 - HB2 GLU- 79 16.667% * 0.0555% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB2 GLN 116 - HB2 GLU- 79 16.667% * 0.0440% (0.45 1.0 1.00 0.02 0.02) = 0.044% HB3 PHE 97 - HB2 GLU- 79 16.667% * 0.0303% (0.31 1.0 1.00 0.02 0.02) = 0.030% HB VAL 107 - HB2 GLU- 79 16.667% * 0.0303% (0.31 1.0 1.00 0.02 0.02) = 0.030% Peak 937 (4.27, 2.38, 37.37 ppm): 9 chemical-shift based assignments, quality = 0.994, support = 3.31, residual support = 47.8: * O T HA GLU- 79 - QG GLU- 79 11.111% * 99.4064% (1.00 10.0 10.00 3.33 48.13) = 99.406% kept HA THR 39 - QG GLU- 79 11.111% * 0.0985% (0.99 1.0 1.00 0.02 0.02) = 0.099% HA1 GLY 51 - QG GLU- 79 11.111% * 0.0940% (0.95 1.0 1.00 0.02 0.02) = 0.094% HA ILE 103 - QG GLU- 79 11.111% * 0.0796% (0.80 1.0 1.00 0.02 0.02) = 0.080% HA SER 85 - QG GLU- 79 11.111% * 0.0683% (0.69 1.0 1.00 0.02 0.02) = 0.068% HB THR 77 - QG GLU- 79 11.111% * 0.0683% (0.69 1.0 1.00 0.02 0.02) = 0.068% HA ALA 57 - QG GLU- 79 11.111% * 0.0683% (0.69 1.0 1.00 0.02 0.02) = 0.068% HA ASP- 44 - QG GLU- 79 11.111% * 0.0603% (0.61 1.0 1.00 0.02 0.02) = 0.060% HA MET 11 - QG GLU- 79 11.111% * 0.0563% (0.57 1.0 1.00 0.02 0.02) = 0.056% Peak 938 (2.31, 2.38, 37.37 ppm): 7 chemical-shift based assignments, quality = 0.994, support = 2.87, residual support = 47.5: * O T HB2 GLU- 79 - QG GLU- 79 14.286% * 98.5847% (1.00 10.0 10.00 2.91 48.13) = 98.585% kept HG2 PRO 52 - QG GLU- 79 14.286% * 1.0430% (0.80 1.0 1.00 0.26 0.02) = 1.043% kept QG GLU- 114 - QG GLU- 79 14.286% * 0.0977% (0.99 1.0 1.00 0.02 0.02) = 0.098% HG2 MET 92 - QG GLU- 79 14.286% * 0.0951% (0.97 1.0 1.00 0.02 0.02) = 0.095% HG3 GLU- 36 - QG GLU- 79 14.286% * 0.0951% (0.97 1.0 1.00 0.02 0.02) = 0.095% HG3 GLU- 25 - QG GLU- 79 14.286% * 0.0598% (0.61 1.0 1.00 0.02 0.02) = 0.060% QB MET 11 - QG GLU- 79 14.286% * 0.0246% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 939 (2.38, 2.38, 37.37 ppm): 1 diagonal assignment: * QG GLU- 79 - QG GLU- 79 (1.00) kept Peak 940 (4.81, 4.81, 52.21 ppm): 1 diagonal assignment: * HA LEU 80 - HA LEU 80 (1.00) kept Peak 942 (0.56, 4.81, 52.21 ppm): 6 chemical-shift based assignments, quality = 0.649, support = 4.43, residual support = 50.0: * T QD1 LEU 80 - HA LEU 80 16.667% * 88.6657% (0.65 10.00 4.92 56.41) = 88.666% kept QD2 LEU 63 - HA LEU 80 16.667% * 3.7947% (0.92 1.00 0.60 0.31) = 3.795% kept QG2 VAL 41 - HA LEU 80 16.667% * 3.5931% (0.84 1.00 0.63 0.02) = 3.593% kept QD1 LEU 63 - HA LEU 80 16.667% * 1.6998% (0.34 1.00 0.73 0.31) = 1.700% kept QD1 LEU 73 - HA LEU 80 16.667% * 1.3600% (0.34 1.00 0.58 0.02) = 1.360% kept T QD2 LEU 98 - HA LEU 80 16.667% * 0.8867% (0.65 10.00 0.02 0.02) = 0.887% Peak 943 (4.81, 1.41, 40.36 ppm): 5 chemical-shift based assignments, quality = 0.985, support = 4.76, residual support = 52.6: * O HA LEU 80 - HB2 LEU 80 20.000% * 92.9144% (1.00 10.0 5.07 56.41) = 92.914% kept HB THR 23 - HB2 LEU 80 20.000% * 2.8230% (0.97 1.0 0.63 2.42) = 2.823% kept HA THR 23 - HB2 LEU 80 20.000% * 2.4820% (0.80 1.0 0.67 2.42) = 2.482% kept HA ASP- 78 - HB2 LEU 80 20.000% * 1.7096% (0.49 1.0 0.76 3.03) = 1.710% kept HA ASP- 105 - HB2 LEU 80 20.000% * 0.0710% (0.76 1.0 0.02 0.02) = 0.071% Peak 944 (1.41, 1.41, 40.36 ppm): 1 diagonal assignment: * HB2 LEU 80 - HB2 LEU 80 (1.00) kept Peak 945 (0.56, 1.41, 40.36 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 3.7, residual support = 44.6: * O T QD1 LEU 80 - HB2 LEU 80 16.667% * 79.1161% (0.65 10.0 10.00 4.58 56.41) = 79.116% kept T QG2 VAL 41 - HB2 LEU 80 16.667% * 16.3238% (0.84 1.0 10.00 0.32 0.02) = 16.324% kept QD2 LEU 63 - HB2 LEU 80 16.667% * 2.4173% (0.92 1.0 1.00 0.43 0.31) = 2.417% kept QD1 LEU 73 - HB2 LEU 80 16.667% * 1.3100% (0.34 1.0 1.00 0.63 0.02) = 1.310% kept T QD2 LEU 98 - HB2 LEU 80 16.667% * 0.7912% (0.65 1.0 10.00 0.02 0.02) = 0.791% QD1 LEU 63 - HB2 LEU 80 16.667% * 0.0417% (0.34 1.0 1.00 0.02 0.31) = 0.042% Peak 946 (4.81, 0.56, 25.66 ppm): 10 chemical-shift based assignments, quality = 0.63, support = 4.48, residual support = 50.0: * T HA LEU 80 - QD1 LEU 80 10.000% * 88.1288% (0.65 10.00 4.92 56.41) = 88.129% kept HB THR 23 - QD1 LEU 80 10.000% * 5.6224% (0.62 1.00 1.32 2.42) = 5.622% kept HA THR 23 - QD1 LEU 80 10.000% * 4.8570% (0.52 1.00 1.38 2.42) = 4.857% kept HA ASP- 78 - QD1 LEU 80 10.000% * 0.6669% (0.31 1.00 0.31 3.03) = 0.667% T HA LEU 80 - QD2 LEU 98 10.000% * 0.5052% (0.37 10.00 0.02 0.02) = 0.505% HA ASP- 105 - QD1 LEU 80 10.000% * 0.0674% (0.49 1.00 0.02 0.02) = 0.067% HB THR 23 - QD2 LEU 98 10.000% * 0.0488% (0.36 1.00 0.02 0.02) = 0.049% HA THR 23 - QD2 LEU 98 10.000% * 0.0404% (0.30 1.00 0.02 0.02) = 0.040% HA ASP- 105 - QD2 LEU 98 10.000% * 0.0386% (0.28 1.00 0.02 7.14) = 0.039% HA ASP- 78 - QD2 LEU 98 10.000% * 0.0246% (0.18 1.00 0.02 0.02) = 0.025% Peak 948 (0.56, 0.56, 25.66 ppm): 2 diagonal assignments: * QD1 LEU 80 - QD1 LEU 80 (0.42) kept QD2 LEU 98 - QD2 LEU 98 (0.24) kept Peak 949 (4.10, 4.10, 60.05 ppm): 1 diagonal assignment: * HA LYS+ 81 - HA LYS+ 81 (1.00) kept Peak 950 (1.87, 4.10, 60.05 ppm): 15 chemical-shift based assignments, quality = 0.969, support = 4.48, residual support = 74.3: * O T QB LYS+ 81 - HA LYS+ 81 6.667% * 86.3757% (1.00 10.0 10.00 5.05 85.60) = 86.376% kept QB LYS+ 33 - HA LYS+ 81 6.667% * 6.7900% (0.97 1.0 1.00 1.63 4.87) = 6.790% kept T HG3 PRO 68 - HA LYS+ 81 6.667% * 4.9082% (0.80 1.0 10.00 0.14 0.02) = 4.908% kept T HG2 ARG+ 54 - HA LYS+ 81 6.667% * 0.7492% (0.87 1.0 10.00 0.02 0.02) = 0.749% HB3 LYS+ 38 - HA LYS+ 81 6.667% * 0.5805% (0.57 1.0 1.00 0.24 0.02) = 0.581% T HB3 PRO 52 - HA LYS+ 81 6.667% * 0.1333% (0.15 1.0 10.00 0.02 0.02) = 0.133% QB LYS+ 106 - HA LYS+ 81 6.667% * 0.0862% (1.00 1.0 1.00 0.02 0.02) = 0.086% HB3 GLN 90 - HA LYS+ 81 6.667% * 0.0856% (0.99 1.0 1.00 0.02 0.02) = 0.086% HB3 ASP- 105 - HA LYS+ 81 6.667% * 0.0775% (0.90 1.0 1.00 0.02 0.02) = 0.077% HB ILE 103 - HA LYS+ 81 6.667% * 0.0721% (0.84 1.0 1.00 0.02 0.02) = 0.072% HB ILE 56 - HA LYS+ 81 6.667% * 0.0627% (0.73 1.0 1.00 0.02 0.02) = 0.063% HB3 GLN 30 - HA LYS+ 81 6.667% * 0.0324% (0.38 1.0 1.00 0.02 0.02) = 0.032% HB2 MET 92 - HA LYS+ 81 6.667% * 0.0215% (0.25 1.0 1.00 0.02 0.02) = 0.022% HG LEU 123 - HA LYS+ 81 6.667% * 0.0133% (0.15 1.0 1.00 0.02 0.02) = 0.013% HB3 PRO 58 - HA LYS+ 81 6.667% * 0.0117% (0.14 1.0 1.00 0.02 0.02) = 0.012% Peak 951 (1.56, 4.10, 60.05 ppm): 5 chemical-shift based assignments, quality = 0.959, support = 3.46, residual support = 68.9: * O T QG LYS+ 81 - HA LYS+ 81 20.000% * 79.3466% (1.00 10.0 10.00 4.21 85.60) = 79.347% kept T HG2 LYS+ 33 - HA LYS+ 81 20.000% * 19.8336% (0.84 1.0 10.00 0.60 4.87) = 19.834% kept T HG2 LYS+ 106 - HA LYS+ 81 20.000% * 0.7864% (0.99 1.0 10.00 0.02 0.02) = 0.786% HD3 LYS+ 74 - HA LYS+ 81 20.000% * 0.0177% (0.22 1.0 1.00 0.02 0.02) = 0.018% HB3 LYS+ 111 - HA LYS+ 81 20.000% * 0.0157% (0.20 1.0 1.00 0.02 0.02) = 0.016% Peak 952 (1.77, 4.10, 60.05 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.42, residual support = 85.4: * T QD LYS+ 81 - HA LYS+ 81 25.000% * 99.7569% (1.00 10.00 3.43 85.60) = 99.757% kept HB2 LYS+ 99 - HA LYS+ 81 25.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.100% HB VAL 43 - HA LYS+ 81 25.000% * 0.0989% (0.99 1.00 0.02 0.02) = 0.099% HB3 GLN 17 - HA LYS+ 81 25.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.045% Peak 953 (3.11, 4.10, 60.05 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.43, residual support = 85.6: * T QE LYS+ 81 - HA LYS+ 81 50.000% * 99.9825% (1.00 10.00 3.43 85.60) = 99.982% kept HB3 TRP 49 - HA LYS+ 81 50.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.018% Peak 954 (4.10, 1.87, 32.96 ppm): 14 chemical-shift based assignments, quality = 0.988, support = 4.99, residual support = 84.5: * O T HA LYS+ 81 - QB LYS+ 81 7.143% * 98.7606% (1.00 10.0 10.00 5.05 85.60) = 98.761% kept T HA ARG+ 54 - QB LYS+ 81 7.143% * 0.6389% (0.65 1.0 10.00 0.02 0.02) = 0.639% T HA LEU 115 - QB LYS+ 81 7.143% * 0.1524% (0.15 1.0 10.00 0.02 0.15) = 0.152% T HA LYS+ 81 - HB3 PRO 52 7.143% * 0.1133% (0.11 1.0 10.00 0.02 0.02) = 0.113% HA GLU- 36 - QB LYS+ 81 7.143% * 0.0968% (0.98 1.0 1.00 0.02 0.02) = 0.097% HA ALA 124 - QB LYS+ 81 7.143% * 0.0755% (0.76 1.0 1.00 0.02 0.02) = 0.075% T HA ARG+ 54 - HB3 PRO 52 7.143% * 0.0733% (0.07 1.0 10.00 0.02 1.04) = 0.073% T HA LEU 115 - HB3 PRO 52 7.143% * 0.0175% (0.02 1.0 10.00 0.02 0.02) = 0.017% T HA LYS+ 66 - HB3 PRO 52 7.143% * 0.0175% (0.02 1.0 10.00 0.02 0.02) = 0.017% HA ASN 28 - QB LYS+ 81 7.143% * 0.0173% (0.18 1.0 1.00 0.02 0.02) = 0.017% HA LYS+ 66 - QB LYS+ 81 7.143% * 0.0152% (0.15 1.0 1.00 0.02 0.37) = 0.015% HA GLU- 36 - HB3 PRO 52 7.143% * 0.0111% (0.11 1.0 1.00 0.02 0.02) = 0.011% HA ALA 124 - HB3 PRO 52 7.143% * 0.0087% (0.09 1.0 1.00 0.02 0.02) = 0.009% HA ASN 28 - HB3 PRO 52 7.143% * 0.0020% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 955 (1.87, 1.87, 32.96 ppm): 2 diagonal assignments: * QB LYS+ 81 - QB LYS+ 81 (1.00) kept HB3 PRO 52 - HB3 PRO 52 (0.02) kept Peak 956 (1.56, 1.87, 32.96 ppm): 10 chemical-shift based assignments, quality = 0.949, support = 3.7, residual support = 64.7: * O T QG LYS+ 81 - QB LYS+ 81 10.000% * 74.2031% (1.00 10.0 10.00 4.71 85.60) = 74.203% kept T HG2 LYS+ 33 - QB LYS+ 81 10.000% * 24.7860% (0.84 1.0 10.00 0.80 4.87) = 24.786% kept T HG2 LYS+ 106 - QB LYS+ 81 10.000% * 0.7355% (0.99 1.0 10.00 0.02 0.02) = 0.735% T QG LYS+ 81 - HB3 PRO 52 10.000% * 0.0851% (0.11 1.0 10.00 0.02 0.02) = 0.085% T HG2 LYS+ 106 - HB3 PRO 52 10.000% * 0.0844% (0.11 1.0 10.00 0.02 0.02) = 0.084% T HG2 LYS+ 33 - HB3 PRO 52 10.000% * 0.0711% (0.10 1.0 10.00 0.02 0.02) = 0.071% HD3 LYS+ 74 - QB LYS+ 81 10.000% * 0.0165% (0.22 1.0 1.00 0.02 0.02) = 0.017% HB3 LYS+ 111 - QB LYS+ 81 10.000% * 0.0147% (0.20 1.0 1.00 0.02 0.02) = 0.015% HD3 LYS+ 74 - HB3 PRO 52 10.000% * 0.0019% (0.03 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 111 - HB3 PRO 52 10.000% * 0.0017% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 957 (1.77, 1.87, 32.96 ppm): 8 chemical-shift based assignments, quality = 0.996, support = 3.87, residual support = 85.3: * O T QD LYS+ 81 - QB LYS+ 81 12.500% * 99.6151% (1.00 10.0 10.00 3.89 85.60) = 99.615% kept T QD LYS+ 81 - HB3 PRO 52 12.500% * 0.1143% (0.11 1.0 10.00 0.02 0.02) = 0.114% HB2 LYS+ 99 - QB LYS+ 81 12.500% * 0.0994% (1.00 1.0 1.00 0.02 0.02) = 0.099% HB VAL 43 - QB LYS+ 81 12.500% * 0.0987% (0.99 1.0 1.00 0.02 0.02) = 0.099% HB3 GLN 17 - QB LYS+ 81 12.500% * 0.0447% (0.45 1.0 1.00 0.02 0.02) = 0.045% HB2 LYS+ 99 - HB3 PRO 52 12.500% * 0.0114% (0.11 1.0 1.00 0.02 0.02) = 0.011% HB VAL 43 - HB3 PRO 52 12.500% * 0.0113% (0.11 1.0 1.00 0.02 0.02) = 0.011% HB3 GLN 17 - HB3 PRO 52 12.500% * 0.0051% (0.05 1.0 1.00 0.02 0.02) = 0.005% Peak 958 (3.11, 1.87, 32.96 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.88, residual support = 85.5: * QE LYS+ 81 - QB LYS+ 81 25.000% * 99.8409% (1.00 3.89 85.60) = 99.841% kept HB3 TRP 49 - QB LYS+ 81 25.000% * 0.0899% (0.18 0.02 0.02) = 0.090% QE LYS+ 81 - HB3 PRO 52 25.000% * 0.0589% (0.11 0.02 0.02) = 0.059% HB3 TRP 49 - HB3 PRO 52 25.000% * 0.0103% (0.02 0.02 0.44) = 0.010% Peak 959 (4.10, 1.56, 25.02 ppm): 21 chemical-shift based assignments, quality = 0.927, support = 3.73, residual support = 74.9: * O T HA LYS+ 81 - QG LYS+ 81 4.762% * 86.7764% (1.00 10.0 10.00 4.21 85.60) = 86.776% kept T HA LYS+ 81 - HG2 LYS+ 33 4.762% * 12.4333% (0.48 1.0 10.00 0.60 4.87) = 12.433% kept HA ARG+ 54 - QG LYS+ 81 4.762% * 0.2317% (0.65 1.0 1.00 0.08 0.02) = 0.232% T HA LYS+ 81 - HG2 LYS+ 106 4.762% * 0.1909% (0.22 1.0 10.00 0.02 0.02) = 0.191% HA GLU- 36 - QG LYS+ 81 4.762% * 0.0851% (0.98 1.0 1.00 0.02 0.02) = 0.085% HA ALA 124 - QG LYS+ 81 4.762% * 0.0663% (0.76 1.0 1.00 0.02 0.02) = 0.066% HA GLU- 36 - HG2 LYS+ 33 4.762% * 0.0407% (0.47 1.0 1.00 0.02 0.02) = 0.041% HA ALA 124 - HG2 LYS+ 33 4.762% * 0.0318% (0.37 1.0 1.00 0.02 0.02) = 0.032% HA ARG+ 54 - HG2 LYS+ 33 4.762% * 0.0269% (0.31 1.0 1.00 0.02 0.25) = 0.027% HA GLU- 36 - HG2 LYS+ 106 4.762% * 0.0187% (0.22 1.0 1.00 0.02 0.02) = 0.019% HA ASN 28 - QG LYS+ 81 4.762% * 0.0152% (0.18 1.0 1.00 0.02 0.02) = 0.015% HA ALA 124 - HG2 LYS+ 106 4.762% * 0.0146% (0.17 1.0 1.00 0.02 0.02) = 0.015% HA LEU 115 - QG LYS+ 81 4.762% * 0.0134% (0.15 1.0 1.00 0.02 0.15) = 0.013% HA LYS+ 66 - QG LYS+ 81 4.762% * 0.0134% (0.15 1.0 1.00 0.02 0.37) = 0.013% HA ARG+ 54 - HG2 LYS+ 106 4.762% * 0.0124% (0.14 1.0 1.00 0.02 0.02) = 0.012% HA ASN 28 - HG2 LYS+ 33 4.762% * 0.0073% (0.08 1.0 1.00 0.02 0.02) = 0.007% HA LYS+ 66 - HG2 LYS+ 33 4.762% * 0.0064% (0.07 1.0 1.00 0.02 0.02) = 0.006% HA LEU 115 - HG2 LYS+ 33 4.762% * 0.0064% (0.07 1.0 1.00 0.02 0.02) = 0.006% HA ASN 28 - HG2 LYS+ 106 4.762% * 0.0033% (0.04 1.0 1.00 0.02 0.02) = 0.003% HA LYS+ 66 - HG2 LYS+ 106 4.762% * 0.0029% (0.03 1.0 1.00 0.02 0.02) = 0.003% HA LEU 115 - HG2 LYS+ 106 4.762% * 0.0029% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 960 (1.87, 1.56, 25.02 ppm): 45 chemical-shift based assignments, quality = 0.773, support = 3.95, residual support = 71.5: * O T QB LYS+ 81 - QG LYS+ 81 2.222% * 43.0055% (1.00 10.0 10.00 4.71 85.60) = 43.005% kept T QB LYS+ 33 - QG LYS+ 81 2.222% * 23.5283% (0.97 1.0 10.00 1.13 4.87) = 23.528% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.222% * 19.8710% (0.46 10.0 10.00 5.48 114.82) = 19.871% kept O T QB LYS+ 106 - HG2 LYS+ 106 2.222% * 9.4414% (0.22 10.0 10.00 5.20 109.20) = 9.441% kept HB3 ASP- 105 - HG2 LYS+ 106 2.222% * 1.7971% (0.20 1.0 1.00 4.24 23.99) = 1.797% kept T QB LYS+ 106 - HG2 LYS+ 33 2.222% * 0.9495% (0.48 1.0 10.00 0.09 0.02) = 0.950% T QB LYS+ 106 - QG LYS+ 81 2.222% * 0.4291% (1.00 1.0 10.00 0.02 0.02) = 0.429% T QB LYS+ 81 - HG2 LYS+ 33 2.222% * 0.2059% (0.48 1.0 10.00 0.02 4.87) = 0.206% T QB LYS+ 81 - HG2 LYS+ 106 2.222% * 0.0946% (0.22 1.0 10.00 0.02 0.02) = 0.095% T QB LYS+ 33 - HG2 LYS+ 106 2.222% * 0.0913% (0.21 1.0 10.00 0.02 0.02) = 0.091% T HB3 PRO 52 - QG LYS+ 81 2.222% * 0.0664% (0.15 1.0 10.00 0.02 0.02) = 0.066% HB3 GLN 90 - QG LYS+ 81 2.222% * 0.0426% (0.99 1.0 1.00 0.02 0.02) = 0.043% HB3 ASP- 105 - QG LYS+ 81 2.222% * 0.0386% (0.90 1.0 1.00 0.02 0.02) = 0.039% HG2 ARG+ 54 - QG LYS+ 81 2.222% * 0.0373% (0.87 1.0 1.00 0.02 0.02) = 0.037% HB ILE 103 - QG LYS+ 81 2.222% * 0.0359% (0.84 1.0 1.00 0.02 0.02) = 0.036% HG3 PRO 68 - QG LYS+ 81 2.222% * 0.0344% (0.80 1.0 1.00 0.02 0.02) = 0.034% T HB3 PRO 52 - HG2 LYS+ 33 2.222% * 0.0318% (0.07 1.0 10.00 0.02 0.02) = 0.032% HB ILE 56 - QG LYS+ 81 2.222% * 0.0312% (0.73 1.0 1.00 0.02 0.02) = 0.031% HB3 LYS+ 38 - QG LYS+ 81 2.222% * 0.0243% (0.57 1.0 1.00 0.02 0.02) = 0.024% HB3 GLN 90 - HG2 LYS+ 33 2.222% * 0.0204% (0.47 1.0 1.00 0.02 0.02) = 0.020% HB3 ASP- 105 - HG2 LYS+ 33 2.222% * 0.0185% (0.43 1.0 1.00 0.02 0.02) = 0.018% HG2 ARG+ 54 - HG2 LYS+ 33 2.222% * 0.0179% (0.42 1.0 1.00 0.02 0.25) = 0.018% HB ILE 103 - HG2 LYS+ 33 2.222% * 0.0172% (0.40 1.0 1.00 0.02 0.02) = 0.017% HG3 PRO 68 - HG2 LYS+ 33 2.222% * 0.0165% (0.38 1.0 1.00 0.02 0.02) = 0.016% HB3 GLN 30 - QG LYS+ 81 2.222% * 0.0161% (0.38 1.0 1.00 0.02 0.02) = 0.016% HB ILE 56 - HG2 LYS+ 33 2.222% * 0.0150% (0.35 1.0 1.00 0.02 0.02) = 0.015% T HB3 PRO 52 - HG2 LYS+ 106 2.222% * 0.0146% (0.03 1.0 10.00 0.02 0.02) = 0.015% HB3 LYS+ 38 - HG2 LYS+ 33 2.222% * 0.0117% (0.27 1.0 1.00 0.02 0.02) = 0.012% HB2 MET 92 - QG LYS+ 81 2.222% * 0.0107% (0.25 1.0 1.00 0.02 0.02) = 0.011% HB3 GLN 90 - HG2 LYS+ 106 2.222% * 0.0094% (0.22 1.0 1.00 0.02 0.02) = 0.009% HG2 ARG+ 54 - HG2 LYS+ 106 2.222% * 0.0082% (0.19 1.0 1.00 0.02 0.02) = 0.008% HB ILE 103 - HG2 LYS+ 106 2.222% * 0.0079% (0.18 1.0 1.00 0.02 0.02) = 0.008% HB3 GLN 30 - HG2 LYS+ 33 2.222% * 0.0077% (0.18 1.0 1.00 0.02 0.02) = 0.008% HG3 PRO 68 - HG2 LYS+ 106 2.222% * 0.0076% (0.18 1.0 1.00 0.02 0.02) = 0.008% HB ILE 56 - HG2 LYS+ 106 2.222% * 0.0069% (0.16 1.0 1.00 0.02 0.02) = 0.007% HG LEU 123 - QG LYS+ 81 2.222% * 0.0066% (0.15 1.0 1.00 0.02 0.02) = 0.007% HB3 PRO 58 - QG LYS+ 81 2.222% * 0.0058% (0.14 1.0 1.00 0.02 0.02) = 0.006% HB3 LYS+ 38 - HG2 LYS+ 106 2.222% * 0.0054% (0.12 1.0 1.00 0.02 0.02) = 0.005% HB2 MET 92 - HG2 LYS+ 33 2.222% * 0.0051% (0.12 1.0 1.00 0.02 0.02) = 0.005% HB3 GLN 30 - HG2 LYS+ 106 2.222% * 0.0036% (0.08 1.0 1.00 0.02 0.02) = 0.004% HG LEU 123 - HG2 LYS+ 33 2.222% * 0.0032% (0.07 1.0 1.00 0.02 0.02) = 0.003% HB3 PRO 58 - HG2 LYS+ 33 2.222% * 0.0028% (0.06 1.0 1.00 0.02 0.02) = 0.003% HB2 MET 92 - HG2 LYS+ 106 2.222% * 0.0024% (0.05 1.0 1.00 0.02 0.02) = 0.002% HG LEU 123 - HG2 LYS+ 106 2.222% * 0.0015% (0.03 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 58 - HG2 LYS+ 106 2.222% * 0.0013% (0.03 1.0 1.00 0.02 0.02) = 0.001% Peak 961 (1.56, 1.56, 25.02 ppm): 3 diagonal assignments: * QG LYS+ 81 - QG LYS+ 81 (1.00) kept HG2 LYS+ 33 - HG2 LYS+ 33 (0.40) kept HG2 LYS+ 106 - HG2 LYS+ 106 (0.22) kept Peak 962 (1.77, 1.56, 25.02 ppm): 12 chemical-shift based assignments, quality = 0.977, support = 3.5, residual support = 82.5: * O T QD LYS+ 81 - QG LYS+ 81 8.333% * 96.2238% (1.00 10.0 10.00 3.63 85.60) = 96.224% kept T QD LYS+ 81 - HG2 LYS+ 33 8.333% * 3.1660% (0.48 1.0 10.00 0.14 4.87) = 3.166% kept T QD LYS+ 81 - HG2 LYS+ 106 8.333% * 0.2117% (0.22 1.0 10.00 0.02 0.02) = 0.212% HB2 LYS+ 99 - QG LYS+ 81 8.333% * 0.0960% (1.00 1.0 1.00 0.02 0.02) = 0.096% HB VAL 43 - QG LYS+ 81 8.333% * 0.0954% (0.99 1.0 1.00 0.02 0.02) = 0.095% HB2 LYS+ 99 - HG2 LYS+ 33 8.333% * 0.0460% (0.48 1.0 1.00 0.02 0.02) = 0.046% HB VAL 43 - HG2 LYS+ 33 8.333% * 0.0457% (0.47 1.0 1.00 0.02 0.02) = 0.046% HB3 GLN 17 - QG LYS+ 81 8.333% * 0.0431% (0.45 1.0 1.00 0.02 0.02) = 0.043% HB2 LYS+ 99 - HG2 LYS+ 106 8.333% * 0.0211% (0.22 1.0 1.00 0.02 0.02) = 0.021% HB VAL 43 - HG2 LYS+ 106 8.333% * 0.0210% (0.22 1.0 1.00 0.02 1.36) = 0.021% HB3 GLN 17 - HG2 LYS+ 33 8.333% * 0.0207% (0.21 1.0 1.00 0.02 0.02) = 0.021% HB3 GLN 17 - HG2 LYS+ 106 8.333% * 0.0095% (0.10 1.0 1.00 0.02 0.02) = 0.009% Peak 963 (3.11, 1.56, 25.02 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 3.63, residual support = 85.5: * O QE LYS+ 81 - QG LYS+ 81 16.667% * 99.9005% (1.00 10.0 3.63 85.60) = 99.900% kept QE LYS+ 81 - HG2 LYS+ 33 16.667% * 0.0478% (0.48 1.0 0.02 4.87) = 0.048% QE LYS+ 81 - HG2 LYS+ 106 16.667% * 0.0220% (0.22 1.0 0.02 0.02) = 0.022% HB3 TRP 49 - QG LYS+ 81 16.667% * 0.0175% (0.18 1.0 0.02 0.02) = 0.017% HB3 TRP 49 - HG2 LYS+ 33 16.667% * 0.0084% (0.08 1.0 0.02 0.02) = 0.008% HB3 TRP 49 - HG2 LYS+ 106 16.667% * 0.0038% (0.04 1.0 0.02 0.02) = 0.004% Peak 964 (4.10, 1.77, 29.62 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 3.42, residual support = 85.4: * T HA LYS+ 81 - QD LYS+ 81 14.286% * 99.7133% (1.00 10.00 3.43 85.60) = 99.713% kept HA GLU- 36 - QD LYS+ 81 14.286% * 0.0977% (0.98 1.00 0.02 0.02) = 0.098% HA ALA 124 - QD LYS+ 81 14.286% * 0.0762% (0.76 1.00 0.02 0.02) = 0.076% HA ARG+ 54 - QD LYS+ 81 14.286% * 0.0645% (0.65 1.00 0.02 0.02) = 0.065% HA ASN 28 - QD LYS+ 81 14.286% * 0.0175% (0.18 1.00 0.02 0.02) = 0.017% HA LEU 115 - QD LYS+ 81 14.286% * 0.0154% (0.15 1.00 0.02 0.15) = 0.015% HA LYS+ 66 - QD LYS+ 81 14.286% * 0.0154% (0.15 1.00 0.02 0.37) = 0.015% Peak 965 (1.87, 1.77, 29.62 ppm): 15 chemical-shift based assignments, quality = 0.99, support = 3.76, residual support = 82.6: * O T QB LYS+ 81 - QD LYS+ 81 6.667% * 96.3278% (1.00 10.0 10.00 3.89 85.60) = 96.328% kept QB LYS+ 33 - QD LYS+ 81 6.667% * 2.7918% (0.97 1.0 1.00 0.60 4.87) = 2.792% kept T HB3 PRO 52 - QD LYS+ 81 6.667% * 0.1486% (0.15 1.0 10.00 0.02 0.02) = 0.149% QB LYS+ 106 - QD LYS+ 81 6.667% * 0.0961% (1.00 1.0 1.00 0.02 0.02) = 0.096% HB3 GLN 90 - QD LYS+ 81 6.667% * 0.0955% (0.99 1.0 1.00 0.02 0.02) = 0.095% HB3 ASP- 105 - QD LYS+ 81 6.667% * 0.0864% (0.90 1.0 1.00 0.02 0.02) = 0.086% HG2 ARG+ 54 - QD LYS+ 81 6.667% * 0.0836% (0.87 1.0 1.00 0.02 0.02) = 0.084% HB ILE 103 - QD LYS+ 81 6.667% * 0.0805% (0.84 1.0 1.00 0.02 0.02) = 0.080% HG3 PRO 68 - QD LYS+ 81 6.667% * 0.0771% (0.80 1.0 1.00 0.02 0.02) = 0.077% HB ILE 56 - QD LYS+ 81 6.667% * 0.0699% (0.73 1.0 1.00 0.02 0.02) = 0.070% HB3 LYS+ 38 - QD LYS+ 81 6.667% * 0.0545% (0.57 1.0 1.00 0.02 0.02) = 0.055% HB3 GLN 30 - QD LYS+ 81 6.667% * 0.0362% (0.38 1.0 1.00 0.02 0.02) = 0.036% HB2 MET 92 - QD LYS+ 81 6.667% * 0.0240% (0.25 1.0 1.00 0.02 0.02) = 0.024% HG LEU 123 - QD LYS+ 81 6.667% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB3 PRO 58 - QD LYS+ 81 6.667% * 0.0130% (0.14 1.0 1.00 0.02 0.02) = 0.013% Peak 966 (1.56, 1.77, 29.62 ppm): 5 chemical-shift based assignments, quality = 0.982, support = 3.57, residual support = 84.0: * O T QG LYS+ 81 - QD LYS+ 81 20.000% * 98.1658% (1.00 10.0 10.00 3.63 85.60) = 98.166% kept T HG2 LYS+ 106 - QD LYS+ 81 20.000% * 0.9730% (0.99 1.0 10.00 0.02 0.02) = 0.973% T HG2 LYS+ 33 - QD LYS+ 81 20.000% * 0.8199% (0.84 1.0 10.00 0.02 4.87) = 0.820% HD3 LYS+ 74 - QD LYS+ 81 20.000% * 0.0219% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB3 LYS+ 111 - QD LYS+ 81 20.000% * 0.0194% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 967 (1.77, 1.77, 29.62 ppm): 1 diagonal assignment: * QD LYS+ 81 - QD LYS+ 81 (1.00) kept Peak 968 (3.11, 1.77, 29.62 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 85.6: * O QE LYS+ 81 - QD LYS+ 81 50.000% * 99.9825% (1.00 10.0 3.00 85.60) = 99.982% kept HB3 TRP 49 - QD LYS+ 81 50.000% * 0.0175% (0.18 1.0 0.02 0.02) = 0.018% Peak 969 (4.10, 3.11, 42.12 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 3.42, residual support = 85.4: * T HA LYS+ 81 - QE LYS+ 81 14.286% * 99.7133% (1.00 10.00 3.43 85.60) = 99.713% kept HA GLU- 36 - QE LYS+ 81 14.286% * 0.0977% (0.98 1.00 0.02 0.02) = 0.098% HA ALA 124 - QE LYS+ 81 14.286% * 0.0762% (0.76 1.00 0.02 0.02) = 0.076% HA ARG+ 54 - QE LYS+ 81 14.286% * 0.0645% (0.65 1.00 0.02 0.02) = 0.065% HA ASN 28 - QE LYS+ 81 14.286% * 0.0175% (0.18 1.00 0.02 0.02) = 0.017% HA LEU 115 - QE LYS+ 81 14.286% * 0.0154% (0.15 1.00 0.02 0.15) = 0.015% HA LYS+ 66 - QE LYS+ 81 14.286% * 0.0154% (0.15 1.00 0.02 0.37) = 0.015% Peak 973 (3.11, 3.11, 42.12 ppm): 1 diagonal assignment: * QE LYS+ 81 - QE LYS+ 81 (1.00) kept Peak 974 (4.20, 4.20, 61.23 ppm): 2 diagonal assignments: * HA SER 82 - HA SER 82 (1.00) kept HA GLU- 25 - HA GLU- 25 (0.20) kept Peak 975 (3.99, 4.20, 61.23 ppm): 20 chemical-shift based assignments, quality = 0.893, support = 2.64, residual support = 27.6: * O T HB2 SER 82 - HA SER 82 5.000% * 93.1317% (0.95 10.0 10.00 2.83 29.68) = 93.132% kept T HB2 SER 82 - HA GLU- 25 5.000% * 4.0580% (0.31 1.0 10.00 0.27 0.02) = 4.058% kept T HA SER 48 - HA SER 82 5.000% * 0.9313% (0.95 1.0 10.00 0.02 0.02) = 0.931% HA GLU- 29 - HA SER 82 5.000% * 0.4858% (0.87 1.0 1.00 0.11 0.02) = 0.486% T HA VAL 70 - HA SER 82 5.000% * 0.4047% (0.41 1.0 10.00 0.02 0.02) = 0.405% T HA SER 48 - HA GLU- 25 5.000% * 0.3017% (0.31 1.0 10.00 0.02 0.02) = 0.302% T HA VAL 70 - HA GLU- 25 5.000% * 0.1311% (0.13 1.0 10.00 0.02 0.02) = 0.131% HA VAL 18 - HA SER 82 5.000% * 0.0883% (0.90 1.0 1.00 0.02 0.02) = 0.088% HA ALA 88 - HA SER 82 5.000% * 0.0752% (0.76 1.0 1.00 0.02 0.02) = 0.075% HA GLN 32 - HA SER 82 5.000% * 0.0715% (0.73 1.0 1.00 0.02 0.02) = 0.071% HA LYS+ 33 - HA SER 82 5.000% * 0.0715% (0.73 1.0 1.00 0.02 0.64) = 0.071% HD2 PRO 52 - HA SER 82 5.000% * 0.0518% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA GLN 116 - HA SER 82 5.000% * 0.0405% (0.41 1.0 1.00 0.02 0.02) = 0.040% HA VAL 18 - HA GLU- 25 5.000% * 0.0286% (0.29 1.0 1.00 0.02 0.02) = 0.029% HA GLU- 29 - HA GLU- 25 5.000% * 0.0277% (0.28 1.0 1.00 0.02 0.02) = 0.028% HA ALA 88 - HA GLU- 25 5.000% * 0.0244% (0.25 1.0 1.00 0.02 0.02) = 0.024% HA GLN 32 - HA GLU- 25 5.000% * 0.0232% (0.24 1.0 1.00 0.02 0.02) = 0.023% HA LYS+ 33 - HA GLU- 25 5.000% * 0.0232% (0.24 1.0 1.00 0.02 0.02) = 0.023% HD2 PRO 52 - HA GLU- 25 5.000% * 0.0168% (0.17 1.0 1.00 0.02 0.02) = 0.017% HA GLN 116 - HA GLU- 25 5.000% * 0.0131% (0.13 1.0 1.00 0.02 0.02) = 0.013% Peak 976 (3.85, 4.20, 61.23 ppm): 18 chemical-shift based assignments, quality = 0.981, support = 1.95, residual support = 29.0: * O T HB3 SER 82 - HA SER 82 5.556% * 97.5841% (1.00 10.0 10.00 2.00 29.68) = 97.584% kept T HB3 SER 82 - HA GLU- 25 5.556% * 1.5662% (0.32 1.0 10.00 0.10 0.02) = 1.566% kept T HB2 CYS 53 - HA SER 82 5.556% * 0.1931% (0.20 1.0 10.00 0.02 0.02) = 0.193% QB SER 13 - HA SER 82 5.556% * 0.0846% (0.87 1.0 1.00 0.02 0.02) = 0.085% HB THR 39 - HA SER 82 5.556% * 0.0815% (0.84 1.0 1.00 0.02 0.02) = 0.082% HA ILE 89 - HA SER 82 5.556% * 0.0670% (0.69 1.0 1.00 0.02 0.02) = 0.067% HB3 SER 37 - HA SER 82 5.556% * 0.0670% (0.69 1.0 1.00 0.02 0.02) = 0.067% HD3 PRO 52 - HA SER 82 5.556% * 0.0631% (0.65 1.0 1.00 0.02 0.02) = 0.063% T HB2 CYS 53 - HA GLU- 25 5.556% * 0.0626% (0.06 1.0 10.00 0.02 0.02) = 0.063% HA GLN 30 - HA SER 82 5.556% * 0.0552% (0.57 1.0 1.00 0.02 0.02) = 0.055% HB THR 118 - HA SER 82 5.556% * 0.0301% (0.31 1.0 1.00 0.02 0.02) = 0.030% QB SER 13 - HA GLU- 25 5.556% * 0.0274% (0.28 1.0 1.00 0.02 0.02) = 0.027% HB THR 39 - HA GLU- 25 5.556% * 0.0264% (0.27 1.0 1.00 0.02 0.02) = 0.026% HA ILE 89 - HA GLU- 25 5.556% * 0.0217% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB3 SER 37 - HA GLU- 25 5.556% * 0.0217% (0.22 1.0 1.00 0.02 0.02) = 0.022% HD3 PRO 52 - HA GLU- 25 5.556% * 0.0204% (0.21 1.0 1.00 0.02 0.02) = 0.020% HA GLN 30 - HA GLU- 25 5.556% * 0.0179% (0.18 1.0 1.00 0.02 0.02) = 0.018% HB THR 118 - HA GLU- 25 5.556% * 0.0098% (0.10 1.0 1.00 0.02 0.02) = 0.010% Peak 977 (4.20, 3.99, 61.93 ppm): 15 chemical-shift based assignments, quality = 0.926, support = 2.76, residual support = 29.0: * O T HA SER 82 - HB2 SER 82 6.667% * 97.8439% (0.95 10.0 10.00 2.83 29.68) = 97.844% kept T HA GLU- 25 - HB2 SER 82 6.667% * 0.5935% (0.57 1.0 10.00 0.02 0.02) = 0.593% T HA SER 82 - HA SER 48 6.667% * 0.5372% (0.52 1.0 10.00 0.02 0.02) = 0.537% T HA SER 82 - HA VAL 70 6.667% * 0.3397% (0.33 1.0 10.00 0.02 0.02) = 0.340% T HA GLU- 25 - HA SER 48 6.667% * 0.3259% (0.32 1.0 10.00 0.02 0.02) = 0.326% T HA GLU- 25 - HA VAL 70 6.667% * 0.2061% (0.20 1.0 10.00 0.02 0.02) = 0.206% HA ILE 19 - HB2 SER 82 6.667% * 0.0367% (0.36 1.0 1.00 0.02 0.02) = 0.037% HA ASP- 62 - HB2 SER 82 6.667% * 0.0272% (0.26 1.0 1.00 0.02 0.02) = 0.027% HA ILE 19 - HA SER 48 6.667% * 0.0202% (0.19 1.0 1.00 0.02 0.02) = 0.020% HA CYS 53 - HB2 SER 82 6.667% * 0.0171% (0.17 1.0 1.00 0.02 0.02) = 0.017% HA ASP- 62 - HA SER 48 6.667% * 0.0149% (0.14 1.0 1.00 0.02 0.02) = 0.015% HA ILE 19 - HA VAL 70 6.667% * 0.0128% (0.12 1.0 1.00 0.02 0.92) = 0.013% HA ASP- 62 - HA VAL 70 6.667% * 0.0094% (0.09 1.0 1.00 0.02 0.02) = 0.009% HA CYS 53 - HA SER 48 6.667% * 0.0094% (0.09 1.0 1.00 0.02 0.02) = 0.009% HA CYS 53 - HA VAL 70 6.667% * 0.0059% (0.06 1.0 1.00 0.02 0.02) = 0.006% Peak 978 (3.99, 3.99, 61.93 ppm): 3 diagonal assignments: * HB2 SER 82 - HB2 SER 82 (0.89) kept HA SER 48 - HA SER 48 (0.49) kept HA VAL 70 - HA VAL 70 (0.14) kept Peak 979 (3.85, 3.99, 61.93 ppm): 27 chemical-shift based assignments, quality = 0.909, support = 2.17, residual support = 28.3: * O T HB3 SER 82 - HB2 SER 82 3.704% * 95.4743% (0.95 10.0 10.00 2.27 29.68) = 95.474% kept T HD3 PRO 52 - HA SER 48 3.704% * 1.6229% (0.34 1.0 10.00 0.10 0.02) = 1.623% kept T HD3 PRO 52 - HB2 SER 82 3.704% * 0.6176% (0.61 1.0 10.00 0.02 0.02) = 0.618% T HB3 SER 82 - HA SER 48 3.704% * 0.5242% (0.52 1.0 10.00 0.02 0.02) = 0.524% T HB3 SER 82 - HA VAL 70 3.704% * 0.3315% (0.33 1.0 10.00 0.02 0.02) = 0.332% T QB SER 13 - HA VAL 70 3.704% * 0.2876% (0.28 1.0 10.00 0.02 0.02) = 0.288% T HB3 SER 37 - HA VAL 70 3.704% * 0.2277% (0.23 1.0 10.00 0.02 0.02) = 0.228% T HD3 PRO 52 - HA VAL 70 3.704% * 0.2145% (0.21 1.0 10.00 0.02 0.02) = 0.214% QB SER 13 - HB2 SER 82 3.704% * 0.0828% (0.82 1.0 1.00 0.02 0.02) = 0.083% HB THR 39 - HB2 SER 82 3.704% * 0.0797% (0.79 1.0 1.00 0.02 0.02) = 0.080% HA ILE 89 - HB2 SER 82 3.704% * 0.0656% (0.65 1.0 1.00 0.02 0.02) = 0.066% HB3 SER 37 - HB2 SER 82 3.704% * 0.0656% (0.65 1.0 1.00 0.02 0.02) = 0.066% HA GLN 30 - HB2 SER 82 3.704% * 0.0541% (0.54 1.0 1.00 0.02 0.02) = 0.054% QB SER 13 - HA SER 48 3.704% * 0.0455% (0.45 1.0 1.00 0.02 0.02) = 0.045% HB THR 39 - HA SER 48 3.704% * 0.0438% (0.43 1.0 1.00 0.02 0.02) = 0.044% HA ILE 89 - HA SER 48 3.704% * 0.0360% (0.36 1.0 1.00 0.02 0.02) = 0.036% HB3 SER 37 - HA SER 48 3.704% * 0.0360% (0.36 1.0 1.00 0.02 0.02) = 0.036% HA GLN 30 - HA SER 48 3.704% * 0.0297% (0.29 1.0 1.00 0.02 0.02) = 0.030% HB THR 118 - HB2 SER 82 3.704% * 0.0295% (0.29 1.0 1.00 0.02 0.02) = 0.029% HB THR 39 - HA VAL 70 3.704% * 0.0277% (0.27 1.0 1.00 0.02 0.02) = 0.028% HA ILE 89 - HA VAL 70 3.704% * 0.0228% (0.23 1.0 1.00 0.02 0.02) = 0.023% HB2 CYS 53 - HB2 SER 82 3.704% * 0.0189% (0.19 1.0 1.00 0.02 0.02) = 0.019% HA GLN 30 - HA VAL 70 3.704% * 0.0188% (0.19 1.0 1.00 0.02 0.02) = 0.019% HB THR 118 - HA SER 48 3.704% * 0.0162% (0.16 1.0 1.00 0.02 0.02) = 0.016% HB2 CYS 53 - HA SER 48 3.704% * 0.0104% (0.10 1.0 1.00 0.02 0.02) = 0.010% HB THR 118 - HA VAL 70 3.704% * 0.0102% (0.10 1.0 1.00 0.02 0.02) = 0.010% HB2 CYS 53 - HA VAL 70 3.704% * 0.0066% (0.07 1.0 1.00 0.02 0.02) = 0.007% Peak 980 (4.20, 3.85, 61.93 ppm): 5 chemical-shift based assignments, quality = 0.992, support = 1.98, residual support = 29.4: * O T HA SER 82 - HB3 SER 82 20.000% * 99.1601% (1.00 10.0 10.00 2.00 29.68) = 99.160% kept T HA GLU- 25 - HB3 SER 82 20.000% * 0.6014% (0.61 1.0 10.00 0.02 0.02) = 0.601% T HA CYS 53 - HB3 SER 82 20.000% * 0.1737% (0.18 1.0 10.00 0.02 0.02) = 0.174% HA ILE 19 - HB3 SER 82 20.000% * 0.0372% (0.38 1.0 1.00 0.02 0.02) = 0.037% HA ASP- 62 - HB3 SER 82 20.000% * 0.0276% (0.28 1.0 1.00 0.02 0.02) = 0.028% Peak 981 (3.99, 3.85, 61.93 ppm): 10 chemical-shift based assignments, quality = 0.921, support = 2.19, residual support = 28.5: * O T HB2 SER 82 - HB3 SER 82 10.000% * 96.0956% (0.95 10.0 10.00 2.27 29.68) = 96.096% kept HA LYS+ 33 - HB3 SER 82 10.000% * 1.6189% (0.73 1.0 1.00 0.44 0.64) = 1.619% kept T HA SER 48 - HB3 SER 82 10.000% * 0.9610% (0.95 1.0 10.00 0.02 0.02) = 0.961% T HD2 PRO 52 - HB3 SER 82 10.000% * 0.5345% (0.53 1.0 10.00 0.02 0.02) = 0.534% T HA VAL 70 - HB3 SER 82 10.000% * 0.4176% (0.41 1.0 10.00 0.02 0.02) = 0.418% HA VAL 18 - HB3 SER 82 10.000% * 0.0911% (0.90 1.0 1.00 0.02 0.02) = 0.091% HA GLU- 29 - HB3 SER 82 10.000% * 0.0881% (0.87 1.0 1.00 0.02 0.02) = 0.088% HA ALA 88 - HB3 SER 82 10.000% * 0.0776% (0.76 1.0 1.00 0.02 0.02) = 0.078% HA GLN 32 - HB3 SER 82 10.000% * 0.0738% (0.73 1.0 1.00 0.02 0.02) = 0.074% HA GLN 116 - HB3 SER 82 10.000% * 0.0418% (0.41 1.0 1.00 0.02 0.02) = 0.042% Peak 982 (3.85, 3.85, 61.93 ppm): 1 diagonal assignment: * HB3 SER 82 - HB3 SER 82 (1.00) kept Peak 983 (3.81, 3.81, 65.84 ppm): 1 diagonal assignment: * HA VAL 83 - HA VAL 83 (1.00) kept Peak 984 (1.66, 3.81, 65.84 ppm): 12 chemical-shift based assignments, quality = 0.866, support = 3.73, residual support = 66.7: * O T HB VAL 83 - HA VAL 83 8.333% * 93.8552% (0.90 10.0 10.00 3.97 71.09) = 93.855% kept T QD LYS+ 38 - HA VAL 83 8.333% * 3.1799% (0.76 1.0 10.00 0.08 0.02) = 3.180% kept T QD LYS+ 65 - HA VAL 83 8.333% * 0.9900% (0.95 1.0 10.00 0.02 0.02) = 0.990% T HD2 LYS+ 74 - HA VAL 83 8.333% * 0.7998% (0.76 1.0 10.00 0.02 0.02) = 0.800% HB2 LYS+ 121 - HA VAL 83 8.333% * 0.5382% (0.97 1.0 1.00 0.11 0.02) = 0.538% T QB ALA 57 - HA VAL 83 8.333% * 0.4692% (0.45 1.0 10.00 0.02 0.02) = 0.469% HD3 LYS+ 111 - HA VAL 83 8.333% * 0.0430% (0.41 1.0 1.00 0.02 0.02) = 0.043% QD LYS+ 102 - HA VAL 83 8.333% * 0.0393% (0.38 1.0 1.00 0.02 0.02) = 0.039% HG3 PRO 93 - HA VAL 83 8.333% * 0.0233% (0.22 1.0 1.00 0.02 0.02) = 0.023% HB2 LEU 123 - HA VAL 83 8.333% * 0.0207% (0.20 1.0 1.00 0.02 0.02) = 0.021% HB3 LEU 123 - HA VAL 83 8.333% * 0.0207% (0.20 1.0 1.00 0.02 0.02) = 0.021% QD LYS+ 33 - HA VAL 83 8.333% * 0.0207% (0.20 1.0 1.00 0.02 0.02) = 0.021% Peak 985 (0.60, 3.81, 65.84 ppm): 7 chemical-shift based assignments, quality = 0.864, support = 3.85, residual support = 68.3: * O T QG1 VAL 83 - HA VAL 83 14.286% * 96.0193% (0.87 10.0 10.00 3.99 71.09) = 96.019% kept QD1 LEU 104 - HA VAL 83 14.286% * 2.0020% (0.97 1.0 1.00 0.37 0.02) = 2.002% kept QD2 LEU 80 - HA VAL 83 14.286% * 1.4908% (0.80 1.0 1.00 0.34 0.02) = 1.491% kept QD1 LEU 63 - HA VAL 83 14.286% * 0.3302% (0.41 1.0 1.00 0.15 0.02) = 0.330% QD2 LEU 115 - HA VAL 83 14.286% * 0.0846% (0.76 1.0 1.00 0.02 0.02) = 0.085% QD1 LEU 73 - HA VAL 83 14.286% * 0.0455% (0.41 1.0 1.00 0.02 0.02) = 0.046% QG2 ILE 89 - HA VAL 83 14.286% * 0.0276% (0.25 1.0 1.00 0.02 2.59) = 0.028% Peak 986 (0.08, 3.81, 65.84 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 3.92, residual support = 66.7: * O T QG2 VAL 83 - HA VAL 83 33.333% * 93.6457% (1.00 10.0 10.00 4.11 71.09) = 93.646% kept QD1 ILE 89 - HA VAL 83 33.333% * 5.2843% (0.90 1.0 1.00 1.26 2.59) = 5.284% kept QD2 LEU 31 - HA VAL 83 33.333% * 1.0700% (0.73 1.0 1.00 0.31 0.02) = 1.070% kept Peak 987 (3.81, 1.66, 32.03 ppm): 5 chemical-shift based assignments, quality = 0.877, support = 3.88, residual support = 69.5: * O T HA VAL 83 - HB VAL 83 20.000% * 97.8171% (0.90 10.0 10.00 3.97 71.09) = 97.817% kept T HA GLU- 100 - HB VAL 83 20.000% * 0.9760% (0.89 1.0 10.00 0.02 0.02) = 0.976% T HD2 PRO 58 - HB VAL 83 20.000% * 0.9695% (0.89 1.0 10.00 0.02 0.02) = 0.970% T HA LYS+ 38 - HB VAL 83 20.000% * 0.1936% (0.18 1.0 10.00 0.02 0.02) = 0.194% HB2 CYS 53 - HB VAL 83 20.000% * 0.0439% (0.40 1.0 1.00 0.02 0.92) = 0.044% Peak 988 (1.66, 1.66, 32.03 ppm): 1 diagonal assignment: * HB VAL 83 - HB VAL 83 (0.80) kept Peak 989 (0.60, 1.66, 32.03 ppm): 7 chemical-shift based assignments, quality = 0.777, support = 4.06, residual support = 67.9: * O T QG1 VAL 83 - HB VAL 83 14.286% * 95.4923% (0.78 10.0 10.00 4.23 71.09) = 95.492% kept QD1 LEU 104 - HB VAL 83 14.286% * 2.4715% (0.87 1.0 1.00 0.47 0.02) = 2.471% kept QD2 LEU 80 - HB VAL 83 14.286% * 1.8341% (0.72 1.0 1.00 0.42 0.02) = 1.834% kept QD2 LEU 115 - HB VAL 83 14.286% * 0.0841% (0.69 1.0 1.00 0.02 0.02) = 0.084% QD1 LEU 73 - HB VAL 83 14.286% * 0.0453% (0.37 1.0 1.00 0.02 0.02) = 0.045% QD1 LEU 63 - HB VAL 83 14.286% * 0.0453% (0.37 1.0 1.00 0.02 0.02) = 0.045% QG2 ILE 89 - HB VAL 83 14.286% * 0.0275% (0.22 1.0 1.00 0.02 2.59) = 0.027% Peak 990 (0.08, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.888, support = 4.15, residual support = 66.2: * O T QG2 VAL 83 - HB VAL 83 33.333% * 92.8648% (0.90 10.0 10.00 4.37 71.09) = 92.865% kept QD1 ILE 89 - HB VAL 83 33.333% * 5.7359% (0.80 1.0 1.00 1.38 2.59) = 5.736% kept QD2 LEU 31 - HB VAL 83 33.333% * 1.3992% (0.65 1.0 1.00 0.41 0.02) = 1.399% kept Peak 991 (3.81, 0.60, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.865, support = 3.98, residual support = 70.9: * O T HA VAL 83 - QG1 VAL 83 20.000% * 99.7372% (0.87 10.0 10.00 3.99 71.09) = 99.737% kept HA GLU- 100 - QG1 VAL 83 20.000% * 0.0995% (0.87 1.0 1.00 0.02 0.02) = 0.100% HD2 PRO 58 - QG1 VAL 83 20.000% * 0.0989% (0.86 1.0 1.00 0.02 0.02) = 0.099% HB2 CYS 53 - QG1 VAL 83 20.000% * 0.0447% (0.39 1.0 1.00 0.02 0.92) = 0.045% HA LYS+ 38 - QG1 VAL 83 20.000% * 0.0197% (0.17 1.0 1.00 0.02 0.02) = 0.020% Peak 992 (1.66, 0.60, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.769, support = 4.13, residual support = 69.2: * O T HB VAL 83 - QG1 VAL 83 8.333% * 97.3856% (0.78 10.0 10.00 4.23 71.09) = 97.386% kept QD LYS+ 38 - QG1 VAL 83 8.333% * 1.6475% (0.66 1.0 1.00 0.40 0.02) = 1.647% kept HB2 LYS+ 121 - QG1 VAL 83 8.333% * 0.5585% (0.84 1.0 1.00 0.11 0.02) = 0.558% QD LYS+ 65 - QG1 VAL 83 8.333% * 0.1027% (0.82 1.0 1.00 0.02 0.02) = 0.103% HD2 LYS+ 74 - QG1 VAL 83 8.333% * 0.0830% (0.66 1.0 1.00 0.02 0.02) = 0.083% QB ALA 57 - QG1 VAL 83 8.333% * 0.0487% (0.39 1.0 1.00 0.02 0.02) = 0.049% HD3 LYS+ 111 - QG1 VAL 83 8.333% * 0.0446% (0.36 1.0 1.00 0.02 0.02) = 0.045% QD LYS+ 102 - QG1 VAL 83 8.333% * 0.0408% (0.33 1.0 1.00 0.02 0.02) = 0.041% HG3 PRO 93 - QG1 VAL 83 8.333% * 0.0242% (0.19 1.0 1.00 0.02 0.02) = 0.024% HB2 LEU 123 - QG1 VAL 83 8.333% * 0.0215% (0.17 1.0 1.00 0.02 0.02) = 0.021% HB3 LEU 123 - QG1 VAL 83 8.333% * 0.0215% (0.17 1.0 1.00 0.02 0.02) = 0.021% QD LYS+ 33 - QG1 VAL 83 8.333% * 0.0215% (0.17 1.0 1.00 0.02 0.02) = 0.021% Peak 993 (0.60, 0.60, 22.78 ppm): 1 diagonal assignment: * QG1 VAL 83 - QG1 VAL 83 (0.75) kept Peak 994 (0.08, 0.60, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.832, support = 3.12, residual support = 47.9: * O T QG2 VAL 83 - QG1 VAL 83 33.333% * 66.1388% (0.87 10.0 10.00 4.16 71.09) = 66.139% kept T QD1 ILE 89 - QG1 VAL 83 33.333% * 33.2621% (0.78 1.0 10.00 1.12 2.59) = 33.262% kept QD2 LEU 31 - QG1 VAL 83 33.333% * 0.5991% (0.63 1.0 1.00 0.25 0.02) = 0.599% Peak 995 (3.81, 0.08, 20.84 ppm): 5 chemical-shift based assignments, quality = 0.997, support = 4.1, residual support = 70.9: * O T HA VAL 83 - QG2 VAL 83 20.000% * 99.7372% (1.00 10.0 10.00 4.11 71.09) = 99.737% kept HA GLU- 100 - QG2 VAL 83 20.000% * 0.0995% (1.00 1.0 1.00 0.02 0.02) = 0.100% HD2 PRO 58 - QG2 VAL 83 20.000% * 0.0989% (0.99 1.0 1.00 0.02 0.02) = 0.099% HB2 CYS 53 - QG2 VAL 83 20.000% * 0.0447% (0.45 1.0 1.00 0.02 0.92) = 0.045% HA LYS+ 38 - QG2 VAL 83 20.000% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 996 (1.66, 0.08, 20.84 ppm): 12 chemical-shift based assignments, quality = 0.892, support = 4.25, residual support = 68.9: * O T HB VAL 83 - QG2 VAL 83 8.333% * 96.9277% (0.90 10.0 10.00 4.37 71.09) = 96.928% kept QD LYS+ 38 - QG2 VAL 83 8.333% * 1.6479% (0.76 1.0 1.00 0.40 0.02) = 1.648% kept HB2 LYS+ 121 - QG2 VAL 83 8.333% * 1.0178% (0.97 1.0 1.00 0.20 0.02) = 1.018% kept QD LYS+ 65 - QG2 VAL 83 8.333% * 0.1022% (0.95 1.0 1.00 0.02 0.02) = 0.102% HD2 LYS+ 74 - QG2 VAL 83 8.333% * 0.0826% (0.76 1.0 1.00 0.02 0.02) = 0.083% QB ALA 57 - QG2 VAL 83 8.333% * 0.0485% (0.45 1.0 1.00 0.02 0.02) = 0.048% HD3 LYS+ 111 - QG2 VAL 83 8.333% * 0.0444% (0.41 1.0 1.00 0.02 0.02) = 0.044% QD LYS+ 102 - QG2 VAL 83 8.333% * 0.0406% (0.38 1.0 1.00 0.02 0.02) = 0.041% HG3 PRO 93 - QG2 VAL 83 8.333% * 0.0241% (0.22 1.0 1.00 0.02 0.02) = 0.024% HB2 LEU 123 - QG2 VAL 83 8.333% * 0.0214% (0.20 1.0 1.00 0.02 0.02) = 0.021% HB3 LEU 123 - QG2 VAL 83 8.333% * 0.0214% (0.20 1.0 1.00 0.02 0.02) = 0.021% QD LYS+ 33 - QG2 VAL 83 8.333% * 0.0214% (0.20 1.0 1.00 0.02 0.02) = 0.021% Peak 997 (0.60, 0.08, 20.84 ppm): 7 chemical-shift based assignments, quality = 0.721, support = 3.59, residual support = 53.9: * O T QG1 VAL 83 - QG2 VAL 83 14.286% * 75.0082% (0.87 10.0 10.00 4.16 71.09) = 75.008% kept T QG2 ILE 89 - QG2 VAL 83 14.286% * 21.5619% (0.25 1.0 10.00 2.13 2.59) = 21.562% kept QD1 LEU 104 - QG2 VAL 83 14.286% * 1.2949% (0.97 1.0 1.00 0.31 0.02) = 1.295% kept QD1 LEU 73 - QG2 VAL 83 14.286% * 1.0656% (0.41 1.0 1.00 0.60 0.02) = 1.066% kept QD2 LEU 80 - QG2 VAL 83 14.286% * 0.9678% (0.80 1.0 1.00 0.28 0.02) = 0.968% QD2 LEU 115 - QG2 VAL 83 14.286% * 0.0661% (0.76 1.0 1.00 0.02 0.02) = 0.066% QD1 LEU 63 - QG2 VAL 83 14.286% * 0.0355% (0.41 1.0 1.00 0.02 0.02) = 0.036% Peak 998 (0.08, 0.08, 20.84 ppm): 1 diagonal assignment: * QG2 VAL 83 - QG2 VAL 83 (1.00) kept Peak 999 (3.68, 3.68, 55.33 ppm): 1 diagonal assignment: * HA ALA 84 - HA ALA 84 (0.93) kept Peak 1000 (1.35, 3.68, 55.33 ppm): 17 chemical-shift based assignments, quality = 0.914, support = 2.5, residual support = 13.6: * O T QB ALA 84 - HA ALA 84 5.882% * 96.2667% (0.93 10.0 10.00 2.58 14.12) = 96.267% kept HB2 LEU 63 - HA ALA 84 5.882% * 2.2155% (0.81 1.0 1.00 0.53 0.11) = 2.216% kept HB2 LEU 31 - HA ALA 84 5.882% * 0.8158% (0.55 1.0 1.00 0.29 0.47) = 0.816% HG LEU 98 - HA ALA 84 5.882% * 0.0995% (0.96 1.0 1.00 0.02 0.02) = 0.100% QB ALA 124 - HA ALA 84 5.882% * 0.0989% (0.96 1.0 1.00 0.02 0.02) = 0.099% HB3 PRO 93 - HA ALA 84 5.882% * 0.0944% (0.91 1.0 1.00 0.02 0.02) = 0.094% HB3 ASP- 44 - HA ALA 84 5.882% * 0.0921% (0.89 1.0 1.00 0.02 0.02) = 0.092% HB3 LEU 80 - HA ALA 84 5.882% * 0.0724% (0.70 1.0 1.00 0.02 0.02) = 0.072% HG2 LYS+ 111 - HA ALA 84 5.882% * 0.0486% (0.47 1.0 1.00 0.02 0.02) = 0.049% HG3 LYS+ 106 - HA ALA 84 5.882% * 0.0410% (0.40 1.0 1.00 0.02 0.02) = 0.041% HB2 LYS+ 112 - HA ALA 84 5.882% * 0.0308% (0.30 1.0 1.00 0.02 0.02) = 0.031% HG3 LYS+ 102 - HA ALA 84 5.882% * 0.0249% (0.24 1.0 1.00 0.02 0.02) = 0.025% HG2 LYS+ 99 - HA ALA 84 5.882% * 0.0249% (0.24 1.0 1.00 0.02 0.02) = 0.025% HB3 LEU 73 - HA ALA 84 5.882% * 0.0222% (0.21 1.0 1.00 0.02 0.02) = 0.022% HG2 LYS+ 38 - HA ALA 84 5.882% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.017% HB VAL 42 - HA ALA 84 5.882% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.017% HG3 LYS+ 65 - HA ALA 84 5.882% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.017% Peak 1001 (3.68, 1.35, 18.25 ppm): 5 chemical-shift based assignments, quality = 0.93, support = 2.52, residual support = 13.7: * O T HA ALA 84 - QB ALA 84 20.000% * 96.8875% (0.93 10.0 10.00 2.58 14.12) = 96.888% kept HB2 TRP 49 - QB ALA 84 20.000% * 2.8301% (0.96 1.0 1.00 0.57 0.02) = 2.830% kept HA THR 118 - QB ALA 84 20.000% * 0.1002% (0.96 1.0 1.00 0.02 0.02) = 0.100% HA ILE 119 - QB ALA 84 20.000% * 0.0984% (0.95 1.0 1.00 0.02 0.02) = 0.098% HA2 GLY 109 - QB ALA 84 20.000% * 0.0839% (0.81 1.0 1.00 0.02 0.02) = 0.084% Peak 1002 (1.35, 1.35, 18.25 ppm): 1 diagonal assignment: * QB ALA 84 - QB ALA 84 (0.93) kept Peak 1003 (4.28, 4.28, 61.37 ppm): 1 diagonal assignment: * HA SER 85 - HA SER 85 (1.00) kept Peak 1004 (3.96, 4.28, 61.37 ppm): 13 chemical-shift based assignments, quality = 0.956, support = 2.08, residual support = 15.3: * O T QB SER 85 - HA SER 85 7.692% * 92.8450% (1.00 10.0 10.00 2.22 16.46) = 92.845% kept T HD2 PRO 52 - HA SER 85 7.692% * 5.7191% (0.49 1.0 10.00 0.25 0.02) = 5.719% kept T QB SER 48 - HA SER 85 7.692% * 0.5631% (0.61 1.0 10.00 0.02 0.02) = 0.563% T HA2 GLY 51 - HA SER 85 7.692% * 0.3167% (0.34 1.0 10.00 0.02 0.02) = 0.317% T QB SER 117 - HA SER 85 7.692% * 0.1433% (0.15 1.0 10.00 0.02 0.02) = 0.143% HA2 GLY 16 - HA SER 85 7.692% * 0.0928% (1.00 1.0 1.00 0.02 0.02) = 0.093% HA LYS+ 65 - HA SER 85 7.692% * 0.0920% (0.99 1.0 1.00 0.02 0.02) = 0.092% HA ALA 120 - HA SER 85 7.692% * 0.0776% (0.84 1.0 1.00 0.02 0.02) = 0.078% HB THR 94 - HA SER 85 7.692% * 0.0452% (0.49 1.0 1.00 0.02 0.02) = 0.045% HA LYS+ 121 - HA SER 85 7.692% * 0.0382% (0.41 1.0 1.00 0.02 0.02) = 0.038% HA GLN 32 - HA SER 85 7.692% * 0.0287% (0.31 1.0 1.00 0.02 0.02) = 0.029% HA ALA 88 - HA SER 85 7.692% * 0.0258% (0.28 1.0 1.00 0.02 0.02) = 0.026% HA SER 48 - HA SER 85 7.692% * 0.0126% (0.14 1.0 1.00 0.02 0.02) = 0.013% Peak 1005 (4.28, 3.96, 63.04 ppm): 36 chemical-shift based assignments, quality = 0.935, support = 2.16, residual support = 15.4: * O T HA SER 85 - QB SER 85 2.778% * 90.6205% (1.00 10.0 10.00 2.22 16.46) = 90.620% kept HA ASP- 86 - QB SER 85 2.778% * 4.8558% (0.38 1.0 1.00 2.86 9.82) = 4.856% kept HA ASP- 44 - QB SER 85 2.778% * 1.0292% (0.99 1.0 1.00 0.23 0.02) = 1.029% kept T HA ILE 103 - QB SER 85 2.778% * 0.8883% (0.98 1.0 10.00 0.02 0.02) = 0.888% T HA THR 39 - QB SER 85 2.778% * 0.5496% (0.61 1.0 10.00 0.02 0.02) = 0.550% T HA1 GLY 51 - QB SER 85 2.778% * 0.4411% (0.49 1.0 10.00 0.02 0.02) = 0.441% T HA SER 85 - QB SER 48 2.778% * 0.2210% (0.24 1.0 10.00 0.02 0.02) = 0.221% T HA ILE 103 - QB SER 48 2.778% * 0.2166% (0.24 1.0 10.00 0.02 0.02) = 0.217% T HA SER 85 - QB SER 117 2.778% * 0.1398% (0.15 1.0 10.00 0.02 0.02) = 0.140% T HA ILE 103 - QB SER 117 2.778% * 0.1371% (0.15 1.0 10.00 0.02 0.02) = 0.137% T HA THR 39 - QB SER 48 2.778% * 0.1340% (0.15 1.0 10.00 0.02 0.02) = 0.134% T HA1 GLY 51 - QB SER 48 2.778% * 0.1076% (0.12 1.0 10.00 0.02 0.02) = 0.108% HB THR 77 - QB SER 85 2.778% * 0.0906% (1.00 1.0 1.00 0.02 0.02) = 0.091% HA MET 11 - QB SER 85 2.778% * 0.0888% (0.98 1.0 1.00 0.02 0.02) = 0.089% T HA THR 39 - QB SER 117 2.778% * 0.0848% (0.09 1.0 10.00 0.02 0.02) = 0.085% T HA1 GLY 51 - QB SER 117 2.778% * 0.0681% (0.08 1.0 10.00 0.02 0.02) = 0.068% HA GLU- 79 - QB SER 85 2.778% * 0.0622% (0.69 1.0 1.00 0.02 0.02) = 0.062% HA ALA 12 - QB SER 85 2.778% * 0.0373% (0.41 1.0 1.00 0.02 0.02) = 0.037% HA GLU- 14 - QB SER 85 2.778% * 0.0280% (0.31 1.0 1.00 0.02 0.02) = 0.028% HB THR 77 - QB SER 48 2.778% * 0.0221% (0.24 1.0 1.00 0.02 0.02) = 0.022% HA ASP- 44 - QB SER 48 2.778% * 0.0219% (0.24 1.0 1.00 0.02 0.02) = 0.022% HA MET 11 - QB SER 48 2.778% * 0.0217% (0.24 1.0 1.00 0.02 0.02) = 0.022% HA ALA 57 - QB SER 85 2.778% * 0.0202% (0.22 1.0 1.00 0.02 0.02) = 0.020% HA GLU- 79 - QB SER 48 2.778% * 0.0152% (0.17 1.0 1.00 0.02 0.02) = 0.015% HB THR 77 - QB SER 117 2.778% * 0.0140% (0.15 1.0 1.00 0.02 0.02) = 0.014% HA ASP- 44 - QB SER 117 2.778% * 0.0139% (0.15 1.0 1.00 0.02 0.02) = 0.014% HA MET 11 - QB SER 117 2.778% * 0.0137% (0.15 1.0 1.00 0.02 0.02) = 0.014% HA GLU- 79 - QB SER 117 2.778% * 0.0096% (0.11 1.0 1.00 0.02 0.02) = 0.010% HA ALA 12 - QB SER 48 2.778% * 0.0091% (0.10 1.0 1.00 0.02 0.02) = 0.009% HA ASP- 86 - QB SER 48 2.778% * 0.0083% (0.09 1.0 1.00 0.02 0.02) = 0.008% HA GLU- 14 - QB SER 48 2.778% * 0.0068% (0.08 1.0 1.00 0.02 0.02) = 0.007% HA ALA 12 - QB SER 117 2.778% * 0.0057% (0.06 1.0 1.00 0.02 0.02) = 0.006% HA ASP- 86 - QB SER 117 2.778% * 0.0052% (0.06 1.0 1.00 0.02 0.02) = 0.005% HA ALA 57 - QB SER 48 2.778% * 0.0049% (0.05 1.0 1.00 0.02 0.02) = 0.005% HA GLU- 14 - QB SER 117 2.778% * 0.0043% (0.05 1.0 1.00 0.02 0.02) = 0.004% HA ALA 57 - QB SER 117 2.778% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 1006 (3.96, 3.96, 63.04 ppm): 3 diagonal assignments: * QB SER 85 - QB SER 85 (1.00) kept QB SER 48 - QB SER 48 (0.15) kept QB SER 117 - QB SER 117 (0.02) kept Peak 1007 (4.30, 4.30, 57.50 ppm): 1 diagonal assignment: * HA ASP- 86 - HA ASP- 86 (1.00) kept Peak 1008 (2.94, 4.30, 57.50 ppm): 6 chemical-shift based assignments, quality = 0.994, support = 3.35, residual support = 37.4: * O T HB2 ASP- 86 - HA ASP- 86 16.667% * 97.9879% (1.00 10.0 10.00 3.41 38.17) = 97.988% kept HB2 ASN 28 - HA ASP- 86 16.667% * 1.7531% (0.80 1.0 1.00 0.45 0.02) = 1.753% kept QE LYS+ 65 - HA ASP- 86 16.667% * 0.0905% (0.92 1.0 1.00 0.02 0.02) = 0.090% HB2 ASN 35 - HA ASP- 86 16.667% * 0.0818% (0.84 1.0 1.00 0.02 0.02) = 0.082% QE LYS+ 33 - HA ASP- 86 16.667% * 0.0673% (0.69 1.0 1.00 0.02 0.02) = 0.067% HB2 ASP- 78 - HA ASP- 86 16.667% * 0.0194% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 1009 (2.44, 4.30, 57.50 ppm): 8 chemical-shift based assignments, quality = 0.94, support = 1.95, residual support = 28.9: * O T HB3 ASP- 86 - HA ASP- 86 12.500% * 75.2202% (1.00 10.0 10.00 2.31 38.17) = 75.220% kept T HB3 ASP- 62 - HA ASP- 86 12.500% * 24.5835% (0.76 1.0 10.00 0.86 0.61) = 24.584% kept HG2 GLU- 29 - HA ASP- 86 12.500% * 0.0726% (0.97 1.0 1.00 0.02 0.24) = 0.073% HB3 PHE 45 - HA ASP- 86 12.500% * 0.0366% (0.49 1.0 1.00 0.02 0.02) = 0.037% QE LYS+ 112 - HA ASP- 86 12.500% * 0.0366% (0.49 1.0 1.00 0.02 0.02) = 0.037% HG3 MET 96 - HA ASP- 86 12.500% * 0.0257% (0.34 1.0 1.00 0.02 0.02) = 0.026% HG2 GLU- 36 - HA ASP- 86 12.500% * 0.0132% (0.18 1.0 1.00 0.02 0.02) = 0.013% HB VAL 107 - HA ASP- 86 12.500% * 0.0116% (0.15 1.0 1.00 0.02 0.02) = 0.012% Peak 1010 (4.30, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 0.966, support = 3.36, residual support = 36.6: * O T HA ASP- 86 - HB2 ASP- 86 11.111% * 94.7450% (1.00 10.0 10.00 3.41 38.17) = 94.745% kept HA SER 85 - HB2 ASP- 86 11.111% * 4.8473% (0.38 1.0 1.00 2.73 9.82) = 4.847% kept HA ALA 12 - HB2 ASP- 86 11.111% * 0.0945% (1.00 1.0 1.00 0.02 0.02) = 0.095% HA GLU- 14 - HB2 ASP- 86 11.111% * 0.0939% (0.99 1.0 1.00 0.02 0.02) = 0.094% HA LEU 104 - HB2 ASP- 86 11.111% * 0.0688% (0.73 1.0 1.00 0.02 0.02) = 0.069% HA MET 11 - HB2 ASP- 86 11.111% * 0.0461% (0.49 1.0 1.00 0.02 0.02) = 0.046% HA ASP- 44 - HB2 ASP- 86 11.111% * 0.0425% (0.45 1.0 1.00 0.02 0.02) = 0.042% HB THR 77 - HB2 ASP- 86 11.111% * 0.0356% (0.38 1.0 1.00 0.02 0.02) = 0.036% HA ILE 103 - HB2 ASP- 86 11.111% * 0.0263% (0.28 1.0 1.00 0.02 0.02) = 0.026% Peak 1011 (2.94, 2.94, 40.49 ppm): 1 diagonal assignment: * HB2 ASP- 86 - HB2 ASP- 86 (1.00) kept Peak 1012 (2.44, 2.94, 40.49 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 2.68, residual support = 36.3: * O T HB3 ASP- 86 - HB2 ASP- 86 12.500% * 95.0074% (1.00 10.0 10.00 2.78 38.17) = 95.007% kept HB3 ASP- 62 - HB2 ASP- 86 12.500% * 3.0201% (0.76 1.0 1.00 0.83 0.61) = 3.020% kept HG2 GLU- 29 - HB2 ASP- 86 12.500% * 1.8163% (0.97 1.0 1.00 0.40 0.24) = 1.816% kept HB3 PHE 45 - HB2 ASP- 86 12.500% * 0.0462% (0.49 1.0 1.00 0.02 0.02) = 0.046% QE LYS+ 112 - HB2 ASP- 86 12.500% * 0.0462% (0.49 1.0 1.00 0.02 0.02) = 0.046% HG3 MET 96 - HB2 ASP- 86 12.500% * 0.0324% (0.34 1.0 1.00 0.02 0.02) = 0.032% HG2 GLU- 36 - HB2 ASP- 86 12.500% * 0.0166% (0.18 1.0 1.00 0.02 0.02) = 0.017% HB VAL 107 - HB2 ASP- 86 12.500% * 0.0147% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1013 (4.30, 2.44, 40.49 ppm): 9 chemical-shift based assignments, quality = 0.966, support = 2.32, residual support = 36.6: * O T HA ASP- 86 - HB3 ASP- 86 11.111% * 94.7789% (1.00 10.0 10.00 2.31 38.17) = 94.779% kept HA SER 85 - HB3 ASP- 86 11.111% * 4.8132% (0.38 1.0 1.00 2.71 9.82) = 4.813% kept HA ALA 12 - HB3 ASP- 86 11.111% * 0.0946% (1.00 1.0 1.00 0.02 0.02) = 0.095% HA GLU- 14 - HB3 ASP- 86 11.111% * 0.0939% (0.99 1.0 1.00 0.02 0.02) = 0.094% HA LEU 104 - HB3 ASP- 86 11.111% * 0.0688% (0.73 1.0 1.00 0.02 0.02) = 0.069% HA MET 11 - HB3 ASP- 86 11.111% * 0.0461% (0.49 1.0 1.00 0.02 0.02) = 0.046% HA ASP- 44 - HB3 ASP- 86 11.111% * 0.0425% (0.45 1.0 1.00 0.02 0.02) = 0.042% HB THR 77 - HB3 ASP- 86 11.111% * 0.0356% (0.38 1.0 1.00 0.02 0.02) = 0.036% HA ILE 103 - HB3 ASP- 86 11.111% * 0.0264% (0.28 1.0 1.00 0.02 0.02) = 0.026% Peak 1014 (2.94, 2.44, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 2.71, residual support = 36.8: * O T HB2 ASP- 86 - HB3 ASP- 86 16.667% * 96.3619% (1.00 10.0 10.00 2.78 38.17) = 96.362% kept HB2 ASN 28 - HB3 ASP- 86 16.667% * 3.3834% (0.80 1.0 1.00 0.88 0.02) = 3.383% kept QE LYS+ 65 - HB3 ASP- 86 16.667% * 0.0890% (0.92 1.0 1.00 0.02 0.02) = 0.089% HB2 ASN 35 - HB3 ASP- 86 16.667% * 0.0805% (0.84 1.0 1.00 0.02 0.02) = 0.080% QE LYS+ 33 - HB3 ASP- 86 16.667% * 0.0662% (0.69 1.0 1.00 0.02 0.02) = 0.066% HB2 ASP- 78 - HB3 ASP- 86 16.667% * 0.0191% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 1015 (2.44, 2.44, 40.49 ppm): 1 diagonal assignment: * HB3 ASP- 86 - HB3 ASP- 86 (1.00) kept Peak 1016 (4.34, 4.34, 57.63 ppm): 1 diagonal assignment: * HA TRP 87 - HA TRP 87 (1.00) kept Peak 1017 (3.41, 4.34, 57.63 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.05, residual support = 61.8: * O T HB2 TRP 87 - HA TRP 87 50.000% * 95.5276% (1.00 10.0 10.00 4.19 64.71) = 95.528% kept HB2 PHE 60 - HA TRP 87 50.000% * 4.4724% (0.99 1.0 1.00 0.94 0.35) = 4.472% kept Peak 1018 (2.50, 4.34, 57.63 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 4.03, residual support = 64.6: * O T HB3 TRP 87 - HA TRP 87 33.333% * 99.8563% (1.00 10.0 10.00 4.04 64.71) = 99.856% kept HG3 GLN 116 - HA TRP 87 33.333% * 0.0990% (0.99 1.0 1.00 0.02 0.02) = 0.099% HG2 GLU- 25 - HA TRP 87 33.333% * 0.0448% (0.45 1.0 1.00 0.02 0.02) = 0.045% Peak 1019 (4.34, 3.41, 28.05 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 4.1, residual support = 63.0: * O T HA TRP 87 - HB2 TRP 87 25.000% * 97.4270% (1.00 10.0 10.00 4.19 64.71) = 97.427% kept HA PHE 59 - HB2 TRP 87 25.000% * 2.5198% (0.65 1.0 1.00 0.80 0.16) = 2.520% kept HA LEU 104 - HB2 TRP 87 25.000% * 0.0401% (0.41 1.0 1.00 0.02 0.02) = 0.040% HA GLU- 14 - HB2 TRP 87 25.000% * 0.0132% (0.14 1.0 1.00 0.02 0.02) = 0.013% Peak 1020 (3.41, 3.41, 28.05 ppm): 1 diagonal assignment: * HB2 TRP 87 - HB2 TRP 87 (1.00) kept Peak 1021 (2.50, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 3.99, residual support = 64.6: * O T HB3 TRP 87 - HB2 TRP 87 33.333% * 99.8563% (1.00 10.0 10.00 4.00 64.71) = 99.856% kept HG3 GLN 116 - HB2 TRP 87 33.333% * 0.0990% (0.99 1.0 1.00 0.02 0.02) = 0.099% HG2 GLU- 25 - HB2 TRP 87 33.333% * 0.0448% (0.45 1.0 1.00 0.02 0.02) = 0.045% Peak 1022 (4.34, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 0.964, support = 3.67, residual support = 58.3: * O T HA TRP 87 - HB3 TRP 87 25.000% * 90.0062% (1.00 10.0 10.00 4.04 64.71) = 90.006% kept T HA PHE 59 - HB3 TRP 87 25.000% * 9.9446% (0.65 1.0 10.00 0.34 0.16) = 9.945% kept HA LEU 104 - HB3 TRP 87 25.000% * 0.0370% (0.41 1.0 1.00 0.02 0.02) = 0.037% HA GLU- 14 - HB3 TRP 87 25.000% * 0.0122% (0.14 1.0 1.00 0.02 0.02) = 0.012% Peak 1023 (3.41, 2.50, 28.05 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.91, residual support = 63.0: * O T HB2 TRP 87 - HB3 TRP 87 50.000% * 97.3201% (1.00 10.0 10.00 4.00 64.71) = 97.320% kept HB2 PHE 60 - HB3 TRP 87 50.000% * 2.6799% (0.99 1.0 1.00 0.56 0.35) = 2.680% kept Peak 1024 (2.50, 2.50, 28.05 ppm): 1 diagonal assignment: * HB3 TRP 87 - HB3 TRP 87 (1.00) kept Peak 1025 (3.98, 3.98, 52.68 ppm): 1 diagonal assignment: * HA ALA 88 - HA ALA 88 (1.00) kept Peak 1026 (1.31, 3.98, 52.68 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 1.86, residual support = 9.98: * O T QB ALA 88 - HA ALA 88 12.500% * 98.4205% (1.00 10.0 10.00 1.89 10.14) = 98.421% kept HG2 LYS+ 38 - HA ALA 88 12.500% * 1.3064% (0.84 1.0 1.00 0.32 0.02) = 1.306% kept QG2 THR 77 - HA ALA 88 12.500% * 0.0788% (0.80 1.0 1.00 0.02 0.02) = 0.079% HG2 LYS+ 99 - HA ALA 88 12.500% * 0.0715% (0.73 1.0 1.00 0.02 0.02) = 0.071% HG2 LYS+ 111 - HA ALA 88 12.500% * 0.0441% (0.45 1.0 1.00 0.02 0.02) = 0.044% HB2 LEU 31 - HA ALA 88 12.500% * 0.0369% (0.38 1.0 1.00 0.02 0.14) = 0.037% HB3 LEU 80 - HA ALA 88 12.500% * 0.0245% (0.25 1.0 1.00 0.02 0.02) = 0.025% HB2 LEU 63 - HA ALA 88 12.500% * 0.0172% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 1027 (3.98, 1.31, 16.77 ppm): 11 chemical-shift based assignments, quality = 0.973, support = 1.84, residual support = 9.87: * O T HA ALA 88 - QB ALA 88 9.091% * 97.3461% (1.00 10.0 10.00 1.89 10.14) = 97.346% kept T HA SER 48 - QB ALA 88 9.091% * 0.8986% (0.92 1.0 10.00 0.02 0.02) = 0.899% T HD2 PRO 52 - QB ALA 88 9.091% * 0.8986% (0.92 1.0 10.00 0.02 0.02) = 0.899% T HB2 SER 82 - QB ALA 88 9.091% * 0.5511% (0.57 1.0 10.00 0.02 0.02) = 0.551% HA GLN 32 - QB ALA 88 9.091% * 0.0971% (1.00 1.0 1.00 0.02 0.02) = 0.097% HA VAL 18 - QB ALA 88 9.091% * 0.0474% (0.49 1.0 1.00 0.02 0.02) = 0.047% HA GLU- 29 - QB ALA 88 9.091% * 0.0436% (0.45 1.0 1.00 0.02 0.02) = 0.044% HA LYS+ 65 - QB ALA 88 9.091% * 0.0332% (0.34 1.0 1.00 0.02 0.02) = 0.033% HA LYS+ 33 - QB ALA 88 9.091% * 0.0300% (0.31 1.0 1.00 0.02 0.02) = 0.030% HA2 GLY 16 - QB ALA 88 9.091% * 0.0271% (0.28 1.0 1.00 0.02 0.02) = 0.027% QB SER 85 - QB ALA 88 9.091% * 0.0271% (0.28 1.0 1.00 0.02 0.02) = 0.027% Peak 1028 (1.31, 1.31, 16.77 ppm): 1 diagonal assignment: * QB ALA 88 - QB ALA 88 (1.00) kept Peak 1029 (3.87, 3.87, 59.74 ppm): 1 diagonal assignment: * HA ILE 89 - HA ILE 89 (1.00) kept Peak 1030 (1.74, 3.87, 59.74 ppm): 6 chemical-shift based assignments, quality = 0.798, support = 5.4, residual support = 187.2: * O T HB ILE 89 - HA ILE 89 16.667% * 99.6008% (0.80 10.0 10.00 5.42 187.93) = 99.601% kept T HB VAL 43 - HA ILE 89 16.667% * 0.2769% (0.22 1.0 10.00 0.02 0.02) = 0.277% HB3 LYS+ 99 - HA ILE 89 16.667% * 0.0467% (0.38 1.0 1.00 0.02 0.02) = 0.047% QG1 ILE 56 - HA ILE 89 16.667% * 0.0346% (0.28 1.0 1.00 0.02 0.02) = 0.035% QD LYS+ 81 - HA ILE 89 16.667% * 0.0218% (0.18 1.0 1.00 0.02 0.02) = 0.022% HB2 LYS+ 99 - HA ILE 89 16.667% * 0.0192% (0.15 1.0 1.00 0.02 0.02) = 0.019% Peak 1031 (0.63, 3.87, 59.74 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 6.26, residual support = 186.5: * O T QG2 ILE 89 - HA ILE 89 33.333% * 99.2333% (1.00 10.0 10.00 6.31 187.93) = 99.233% kept QG1 VAL 83 - HA ILE 89 33.333% * 0.7514% (0.53 1.0 1.00 0.29 2.59) = 0.751% QD1 LEU 104 - HA ILE 89 33.333% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1032 (1.22, 3.87, 59.74 ppm): 8 chemical-shift based assignments, quality = 0.993, support = 5.66, residual support = 186.6: * O T HG12 ILE 89 - HA ILE 89 12.500% * 99.3078% (1.00 10.0 10.00 5.70 187.93) = 99.308% kept T HG3 LYS+ 99 - HA ILE 89 12.500% * 0.4083% (0.41 1.0 10.00 0.02 0.02) = 0.408% HG3 LYS+ 111 - HA ILE 89 12.500% * 0.0984% (0.99 1.0 1.00 0.02 0.52) = 0.098% HG LEU 71 - HA ILE 89 12.500% * 0.0483% (0.49 1.0 1.00 0.02 0.02) = 0.048% HG2 LYS+ 74 - HA ILE 89 12.500% * 0.0445% (0.45 1.0 1.00 0.02 0.02) = 0.045% HB3 LEU 71 - HA ILE 89 12.500% * 0.0373% (0.38 1.0 1.00 0.02 0.02) = 0.037% HD2 LYS+ 112 - HA ILE 89 12.500% * 0.0307% (0.31 1.0 1.00 0.02 0.02) = 0.031% HG13 ILE 19 - HA ILE 89 12.500% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 1033 (3.87, 1.74, 34.76 ppm): 16 chemical-shift based assignments, quality = 0.791, support = 5.25, residual support = 181.2: * O T HA ILE 89 - HB ILE 89 6.250% * 96.4135% (0.80 10.0 10.00 5.42 187.93) = 96.414% kept HB THR 118 - HB ILE 89 6.250% * 2.8951% (0.64 1.0 1.00 0.75 0.40) = 2.895% kept T HA ILE 89 - HB VAL 43 6.250% * 0.2105% (0.17 1.0 10.00 0.02 0.02) = 0.211% HB3 SER 37 - HB ILE 89 6.250% * 0.0964% (0.80 1.0 1.00 0.02 0.02) = 0.096% HB THR 39 - HB ILE 89 6.250% * 0.0930% (0.77 1.0 1.00 0.02 0.02) = 0.093% QB SER 13 - HB ILE 89 6.250% * 0.0912% (0.76 1.0 1.00 0.02 0.02) = 0.091% HB3 SER 82 - HB ILE 89 6.250% * 0.0662% (0.55 1.0 1.00 0.02 0.02) = 0.066% HB3 SER 37 - HB VAL 43 6.250% * 0.0211% (0.17 1.0 1.00 0.02 0.02) = 0.021% HB THR 39 - HB VAL 43 6.250% * 0.0203% (0.17 1.0 1.00 0.02 0.02) = 0.020% QB SER 13 - HB VAL 43 6.250% * 0.0199% (0.17 1.0 1.00 0.02 0.02) = 0.020% HD3 PRO 52 - HB ILE 89 6.250% * 0.0191% (0.16 1.0 1.00 0.02 0.02) = 0.019% HB THR 118 - HB VAL 43 6.250% * 0.0169% (0.14 1.0 1.00 0.02 0.02) = 0.017% HA GLN 30 - HB ILE 89 6.250% * 0.0149% (0.12 1.0 1.00 0.02 0.02) = 0.015% HB3 SER 82 - HB VAL 43 6.250% * 0.0145% (0.12 1.0 1.00 0.02 0.02) = 0.014% HD3 PRO 52 - HB VAL 43 6.250% * 0.0042% (0.03 1.0 1.00 0.02 0.02) = 0.004% HA GLN 30 - HB VAL 43 6.250% * 0.0032% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 1034 (1.74, 1.74, 34.76 ppm): 2 diagonal assignments: * HB ILE 89 - HB ILE 89 (0.64) kept HB VAL 43 - HB VAL 43 (0.04) kept Peak 1035 (0.63, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.793, support = 5.7, residual support = 186.0: * O T QG2 ILE 89 - HB ILE 89 16.667% * 98.9879% (0.80 10.0 10.00 5.76 187.93) = 98.988% kept QG1 VAL 83 - HB ILE 89 16.667% * 0.5985% (0.42 1.0 1.00 0.23 2.59) = 0.598% T QG2 ILE 89 - HB VAL 43 16.667% * 0.2162% (0.17 1.0 10.00 0.02 0.02) = 0.216% T QD1 LEU 104 - HB ILE 89 16.667% * 0.1527% (0.12 1.0 10.00 0.02 0.02) = 0.153% T QD1 LEU 104 - HB VAL 43 16.667% * 0.0334% (0.03 1.0 10.00 0.02 0.13) = 0.033% QG1 VAL 83 - HB VAL 43 16.667% * 0.0114% (0.09 1.0 1.00 0.02 0.02) = 0.011% Peak 1036 (1.22, 1.74, 34.76 ppm): 16 chemical-shift based assignments, quality = 0.792, support = 5.11, residual support = 185.9: * O T HG12 ILE 89 - HB ILE 89 6.250% * 98.9436% (0.80 10.0 10.00 5.17 187.93) = 98.944% kept T HG3 LYS+ 99 - HB ILE 89 6.250% * 0.4068% (0.33 1.0 10.00 0.02 0.02) = 0.407% T HG12 ILE 89 - HB VAL 43 6.250% * 0.2161% (0.17 1.0 10.00 0.02 0.02) = 0.216% HG3 LYS+ 111 - HB ILE 89 6.250% * 0.0981% (0.79 1.0 1.00 0.02 0.52) = 0.098% T HG3 LYS+ 99 - HB VAL 43 6.250% * 0.0888% (0.07 1.0 10.00 0.02 0.02) = 0.089% HG LEU 71 - HB ILE 89 6.250% * 0.0482% (0.39 1.0 1.00 0.02 0.02) = 0.048% HG2 LYS+ 74 - HB ILE 89 6.250% * 0.0444% (0.36 1.0 1.00 0.02 0.02) = 0.044% HB3 LEU 71 - HB ILE 89 6.250% * 0.0371% (0.30 1.0 1.00 0.02 0.02) = 0.037% HD2 LYS+ 112 - HB ILE 89 6.250% * 0.0305% (0.25 1.0 1.00 0.02 0.02) = 0.031% HG13 ILE 19 - HB ILE 89 6.250% * 0.0247% (0.20 1.0 1.00 0.02 0.02) = 0.025% HG3 LYS+ 111 - HB VAL 43 6.250% * 0.0214% (0.17 1.0 1.00 0.02 0.02) = 0.021% HG LEU 71 - HB VAL 43 6.250% * 0.0105% (0.09 1.0 1.00 0.02 0.02) = 0.011% HG2 LYS+ 74 - HB VAL 43 6.250% * 0.0097% (0.08 1.0 1.00 0.02 0.02) = 0.010% HB3 LEU 71 - HB VAL 43 6.250% * 0.0081% (0.07 1.0 1.00 0.02 0.02) = 0.008% HD2 LYS+ 112 - HB VAL 43 6.250% * 0.0067% (0.05 1.0 1.00 0.02 0.02) = 0.007% HG13 ILE 19 - HB VAL 43 6.250% * 0.0054% (0.04 1.0 1.00 0.02 0.02) = 0.005% Peak 1037 (3.87, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 0.986, support = 6.04, residual support = 179.1: * O T HA ILE 89 - QG2 ILE 89 12.500% * 95.3016% (1.00 10.0 10.00 6.31 187.93) = 95.302% kept HB THR 118 - QG2 ILE 89 12.500% * 2.8617% (0.80 1.0 1.00 0.75 0.40) = 2.862% kept HB3 SER 82 - QG2 ILE 89 12.500% * 1.5257% (0.69 1.0 1.00 0.47 0.02) = 1.526% kept HB3 SER 37 - QG2 ILE 89 12.500% * 0.0953% (1.00 1.0 1.00 0.02 0.02) = 0.095% HB THR 39 - QG2 ILE 89 12.500% * 0.0920% (0.97 1.0 1.00 0.02 0.02) = 0.092% QB SER 13 - QG2 ILE 89 12.500% * 0.0902% (0.95 1.0 1.00 0.02 0.02) = 0.090% HD3 PRO 52 - QG2 ILE 89 12.500% * 0.0189% (0.20 1.0 1.00 0.02 0.02) = 0.019% HA GLN 30 - QG2 ILE 89 12.500% * 0.0147% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1038 (1.74, 0.63, 17.89 ppm): 6 chemical-shift based assignments, quality = 0.78, support = 5.59, residual support = 182.2: * O T HB ILE 89 - QG2 ILE 89 16.667% * 96.9368% (0.80 10.0 10.00 5.76 187.93) = 96.937% kept T HB2 LYS+ 99 - QG2 ILE 89 16.667% * 2.2845% (0.15 1.0 10.00 0.24 0.02) = 2.284% kept T HB3 LYS+ 99 - QG2 ILE 89 16.667% * 0.4543% (0.38 1.0 10.00 0.02 0.02) = 0.454% T HB VAL 43 - QG2 ILE 89 16.667% * 0.2695% (0.22 1.0 10.00 0.02 0.02) = 0.270% QG1 ILE 56 - QG2 ILE 89 16.667% * 0.0337% (0.28 1.0 1.00 0.02 0.02) = 0.034% QD LYS+ 81 - QG2 ILE 89 16.667% * 0.0212% (0.18 1.0 1.00 0.02 0.02) = 0.021% Peak 1039 (0.63, 0.63, 17.89 ppm): 1 diagonal assignment: * QG2 ILE 89 - QG2 ILE 89 (1.00) kept Peak 1040 (1.22, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 0.971, support = 5.56, residual support = 170.6: * O T HG12 ILE 89 - QG2 ILE 89 12.500% * 90.7472% (1.00 10.0 10.00 6.07 187.93) = 90.747% kept T HG3 LYS+ 99 - QG2 ILE 89 12.500% * 4.5627% (0.41 1.0 10.00 0.24 0.02) = 4.563% kept HG3 LYS+ 111 - QG2 ILE 89 12.500% * 4.5205% (0.99 1.0 1.00 1.01 0.52) = 4.521% kept HG LEU 71 - QG2 ILE 89 12.500% * 0.0442% (0.49 1.0 1.00 0.02 0.02) = 0.044% HG2 LYS+ 74 - QG2 ILE 89 12.500% * 0.0407% (0.45 1.0 1.00 0.02 0.02) = 0.041% HB3 LEU 71 - QG2 ILE 89 12.500% * 0.0341% (0.38 1.0 1.00 0.02 0.02) = 0.034% HD2 LYS+ 112 - QG2 ILE 89 12.500% * 0.0280% (0.31 1.0 1.00 0.02 0.02) = 0.028% HG13 ILE 19 - QG2 ILE 89 12.500% * 0.0226% (0.25 1.0 1.00 0.02 0.02) = 0.023% Peak 1041 (3.87, 1.22, 26.04 ppm): 16 chemical-shift based assignments, quality = 0.978, support = 5.42, residual support = 176.4: * O T HA ILE 89 - HG12 ILE 89 6.250% * 93.8680% (1.00 10.0 10.00 5.70 187.93) = 93.868% kept HB THR 118 - HG12 ILE 89 6.250% * 4.8690% (0.80 1.0 1.00 1.30 0.40) = 4.869% kept T HA ILE 89 - HG3 LYS+ 99 6.250% * 0.3807% (0.41 1.0 10.00 0.02 0.02) = 0.381% T HB THR 39 - HG3 LYS+ 99 6.250% * 0.3674% (0.39 1.0 10.00 0.02 0.02) = 0.367% HB3 SER 37 - HG12 ILE 89 6.250% * 0.0939% (1.00 1.0 1.00 0.02 0.02) = 0.094% HB THR 39 - HG12 ILE 89 6.250% * 0.0906% (0.97 1.0 1.00 0.02 0.02) = 0.091% QB SER 13 - HG12 ILE 89 6.250% * 0.0888% (0.95 1.0 1.00 0.02 0.02) = 0.089% HB3 SER 82 - HG12 ILE 89 6.250% * 0.0645% (0.69 1.0 1.00 0.02 0.02) = 0.064% HB3 SER 37 - HG3 LYS+ 99 6.250% * 0.0381% (0.41 1.0 1.00 0.02 0.02) = 0.038% QB SER 13 - HG3 LYS+ 99 6.250% * 0.0360% (0.38 1.0 1.00 0.02 0.02) = 0.036% HB THR 118 - HG3 LYS+ 99 6.250% * 0.0305% (0.32 1.0 1.00 0.02 0.02) = 0.030% HB3 SER 82 - HG3 LYS+ 99 6.250% * 0.0261% (0.28 1.0 1.00 0.02 0.02) = 0.026% HD3 PRO 52 - HG12 ILE 89 6.250% * 0.0186% (0.20 1.0 1.00 0.02 0.02) = 0.019% HA GLN 30 - HG12 ILE 89 6.250% * 0.0145% (0.15 1.0 1.00 0.02 0.02) = 0.014% HD3 PRO 52 - HG3 LYS+ 99 6.250% * 0.0075% (0.08 1.0 1.00 0.02 0.02) = 0.008% HA GLN 30 - HG3 LYS+ 99 6.250% * 0.0059% (0.06 1.0 1.00 0.02 0.02) = 0.006% Peak 1042 (1.74, 1.22, 26.04 ppm): 12 chemical-shift based assignments, quality = 0.652, support = 5.15, residual support = 177.2: * O T HB ILE 89 - HG12 ILE 89 8.333% * 78.0851% (0.80 10.0 10.00 5.17 187.93) = 78.085% kept O HB3 LYS+ 99 - HG3 LYS+ 99 8.333% * 14.8429% (0.15 10.0 1.00 4.91 145.41) = 14.843% kept O T HB2 LYS+ 99 - HG3 LYS+ 99 8.333% * 6.1021% (0.06 10.0 10.00 6.29 145.41) = 6.102% kept T HB ILE 89 - HG3 LYS+ 99 8.333% * 0.3167% (0.32 1.0 10.00 0.02 0.02) = 0.317% T HB VAL 43 - HG12 ILE 89 8.333% * 0.2171% (0.22 1.0 10.00 0.02 0.02) = 0.217% T HB2 LYS+ 99 - HG12 ILE 89 8.333% * 0.1505% (0.15 1.0 10.00 0.02 0.02) = 0.150% T QG1 ILE 56 - HG3 LYS+ 99 8.333% * 0.1100% (0.11 1.0 10.00 0.02 0.02) = 0.110% T HB VAL 43 - HG3 LYS+ 99 8.333% * 0.0880% (0.09 1.0 10.00 0.02 0.02) = 0.088% HB3 LYS+ 99 - HG12 ILE 89 8.333% * 0.0366% (0.38 1.0 1.00 0.02 0.02) = 0.037% QG1 ILE 56 - HG12 ILE 89 8.333% * 0.0271% (0.28 1.0 1.00 0.02 0.02) = 0.027% QD LYS+ 81 - HG12 ILE 89 8.333% * 0.0171% (0.18 1.0 1.00 0.02 0.02) = 0.017% QD LYS+ 81 - HG3 LYS+ 99 8.333% * 0.0069% (0.07 1.0 1.00 0.02 0.02) = 0.007% Peak 1043 (0.63, 1.22, 26.04 ppm): 6 chemical-shift based assignments, quality = 0.971, support = 5.79, residual support = 178.9: * O T QG2 ILE 89 - HG12 ILE 89 16.667% * 95.1877% (1.00 10.0 10.00 6.07 187.93) = 95.188% kept T QG2 ILE 89 - HG3 LYS+ 99 16.667% * 4.7213% (0.41 1.0 10.00 0.24 0.02) = 4.721% kept QG1 VAL 83 - HG12 ILE 89 16.667% * 0.0501% (0.53 1.0 1.00 0.02 2.59) = 0.050% QG1 VAL 83 - HG3 LYS+ 99 16.667% * 0.0203% (0.21 1.0 1.00 0.02 0.02) = 0.020% QD1 LEU 104 - HG12 ILE 89 16.667% * 0.0147% (0.15 1.0 1.00 0.02 0.02) = 0.015% QD1 LEU 104 - HG3 LYS+ 99 16.667% * 0.0060% (0.06 1.0 1.00 0.02 9.37) = 0.006% Peak 1044 (1.22, 1.22, 26.04 ppm): 2 diagonal assignments: * HG12 ILE 89 - HG12 ILE 89 (1.00) kept HG3 LYS+ 99 - HG3 LYS+ 99 (0.17) kept Peak 1045 (4.46, 4.46, 56.09 ppm): 1 diagonal assignment: * HA GLN 90 - HA GLN 90 (0.96) kept Peak 1046 (2.15, 4.46, 56.09 ppm): 6 chemical-shift based assignments, quality = 0.786, support = 3.63, residual support = 75.6: * O T HB2 GLN 90 - HA GLN 90 16.667% * 95.9213% (0.78 10.0 10.00 3.77 78.85) = 95.921% kept HB3 GLU- 29 - HA GLN 90 16.667% * 1.7064% (0.93 1.0 1.00 0.30 0.02) = 1.706% kept T HB3 GLU- 79 - HA GLN 90 16.667% * 1.1332% (0.93 1.0 10.00 0.02 0.02) = 1.133% kept HG3 GLU- 29 - HA GLN 90 16.667% * 1.0981% (0.59 1.0 1.00 0.30 0.02) = 1.098% kept QB GLU- 36 - HA GLN 90 16.667% * 0.1174% (0.96 1.0 1.00 0.02 0.02) = 0.117% HB2 LYS+ 38 - HA GLN 90 16.667% * 0.0237% (0.19 1.0 1.00 0.02 0.02) = 0.024% Peak 1047 (1.87, 4.46, 56.09 ppm): 13 chemical-shift based assignments, quality = 0.815, support = 3.55, residual support = 72.4: * O T HB3 GLN 90 - HA GLN 90 7.692% * 91.7715% (0.82 10.0 10.00 3.79 78.85) = 91.771% kept HB ILE 56 - HA GLN 90 7.692% * 5.5134% (0.93 1.0 1.00 1.06 0.79) = 5.513% kept HB3 GLN 30 - HA GLN 90 7.692% * 1.9943% (0.63 1.0 1.00 0.56 0.02) = 1.994% kept QB LYS+ 106 - HA GLN 90 7.692% * 0.1014% (0.90 1.0 1.00 0.02 0.02) = 0.101% QB LYS+ 81 - HA GLN 90 7.692% * 0.0985% (0.88 1.0 1.00 0.02 0.02) = 0.099% HB3 LYS+ 38 - HA GLN 90 7.692% * 0.0918% (0.82 1.0 1.00 0.02 0.02) = 0.092% QB LYS+ 33 - HA GLN 90 7.692% * 0.0840% (0.75 1.0 1.00 0.02 0.02) = 0.084% HB3 ASP- 105 - HA GLN 90 7.692% * 0.0711% (0.63 1.0 1.00 0.02 0.02) = 0.071% HG2 ARG+ 54 - HA GLN 90 7.692% * 0.0666% (0.59 1.0 1.00 0.02 0.02) = 0.067% HB ILE 103 - HA GLN 90 7.692% * 0.0622% (0.55 1.0 1.00 0.02 0.88) = 0.062% HG3 PRO 68 - HA GLN 90 7.692% * 0.0578% (0.52 1.0 1.00 0.02 0.02) = 0.058% HB2 MET 92 - HA GLN 90 7.692% * 0.0535% (0.48 1.0 1.00 0.02 0.12) = 0.053% HB3 PRO 58 - HA GLN 90 7.692% * 0.0339% (0.30 1.0 1.00 0.02 0.02) = 0.034% Peak 1048 (2.27, 4.46, 56.09 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 3.17, residual support = 77.8: * O T QG GLN 90 - HA GLN 90 11.111% * 98.6431% (0.88 10.0 10.00 3.21 78.85) = 98.643% kept HB2 ASP- 44 - HA GLN 90 11.111% * 0.5701% (0.97 1.0 1.00 0.10 0.02) = 0.570% HG12 ILE 119 - HA GLN 90 11.111% * 0.3482% (0.55 1.0 1.00 0.11 0.02) = 0.348% QG GLU- 15 - HA GLN 90 11.111% * 0.1097% (0.98 1.0 1.00 0.02 0.02) = 0.110% QG GLU- 14 - HA GLN 90 11.111% * 0.1078% (0.96 1.0 1.00 0.02 0.02) = 0.108% HB3 PHE 72 - HA GLN 90 11.111% * 0.1040% (0.93 1.0 1.00 0.02 0.02) = 0.104% QB MET 11 - HA GLN 90 11.111% * 0.0756% (0.67 1.0 1.00 0.02 0.02) = 0.076% HB2 GLU- 29 - HA GLN 90 11.111% * 0.0245% (0.22 1.0 1.00 0.02 0.02) = 0.024% HG3 MET 92 - HA GLN 90 11.111% * 0.0170% (0.15 1.0 1.00 0.02 0.12) = 0.017% Peak 1049 (4.46, 2.15, 31.73 ppm): 10 chemical-shift based assignments, quality = 0.776, support = 3.73, residual support = 77.9: * O T HA GLN 90 - HB2 GLN 90 10.000% * 98.8405% (0.78 10.0 10.00 3.77 78.85) = 98.841% kept T HA GLN 90 - HB3 GLU- 79 10.000% * 0.7153% (0.57 1.0 10.00 0.02 0.02) = 0.715% HA PHE 55 - HB2 GLN 90 10.000% * 0.0999% (0.79 1.0 1.00 0.02 0.02) = 0.100% HA ALA 110 - HB2 GLN 90 10.000% * 0.0931% (0.74 1.0 1.00 0.02 0.02) = 0.093% HA PHE 55 - HB3 GLU- 79 10.000% * 0.0723% (0.57 1.0 1.00 0.02 0.02) = 0.072% HA ALA 110 - HB3 GLU- 79 10.000% * 0.0674% (0.53 1.0 1.00 0.02 0.02) = 0.067% HA VAL 42 - HB2 GLN 90 10.000% * 0.0491% (0.39 1.0 1.00 0.02 0.02) = 0.049% HA VAL 42 - HB3 GLU- 79 10.000% * 0.0355% (0.28 1.0 1.00 0.02 0.02) = 0.036% HA VAL 107 - HB2 GLN 90 10.000% * 0.0156% (0.12 1.0 1.00 0.02 0.02) = 0.016% HA VAL 107 - HB3 GLU- 79 10.000% * 0.0113% (0.09 1.0 1.00 0.02 0.02) = 0.011% Peak 1050 (2.15, 2.15, 31.73 ppm): 2 diagonal assignments: * HB2 GLN 90 - HB2 GLN 90 (0.64) kept HB3 GLU- 79 - HB3 GLU- 79 (0.55) kept Peak 1051 (1.87, 2.15, 31.73 ppm): 26 chemical-shift based assignments, quality = 0.631, support = 3.4, residual support = 71.5: * O T HB3 GLN 90 - HB2 GLN 90 3.846% * 90.6457% (0.67 10.0 10.00 3.64 78.85) = 90.646% kept QB LYS+ 33 - HB3 GLU- 79 3.846% * 5.4867% (0.44 1.0 1.00 1.83 0.11) = 5.487% kept HB3 GLN 30 - HB3 GLU- 79 3.846% * 0.9814% (0.37 1.0 1.00 0.39 0.02) = 0.981% T HB3 LYS+ 38 - HB2 GLN 90 3.846% * 0.9065% (0.67 1.0 10.00 0.02 0.02) = 0.906% T HB3 GLN 90 - HB3 GLU- 79 3.846% * 0.6560% (0.48 1.0 10.00 0.02 0.02) = 0.656% HB ILE 56 - HB2 GLN 90 3.846% * 0.1027% (0.76 1.0 1.00 0.02 0.79) = 0.103% QB LYS+ 106 - HB2 GLN 90 3.846% * 0.1002% (0.74 1.0 1.00 0.02 0.02) = 0.100% QB LYS+ 81 - HB2 GLN 90 3.846% * 0.0973% (0.72 1.0 1.00 0.02 0.02) = 0.097% QB LYS+ 33 - HB2 GLN 90 3.846% * 0.0829% (0.61 1.0 1.00 0.02 0.02) = 0.083% HB ILE 56 - HB3 GLU- 79 3.846% * 0.0743% (0.55 1.0 1.00 0.02 0.02) = 0.074% QB LYS+ 106 - HB3 GLU- 79 3.846% * 0.0725% (0.53 1.0 1.00 0.02 0.02) = 0.072% QB LYS+ 81 - HB3 GLU- 79 3.846% * 0.0704% (0.52 1.0 1.00 0.02 0.27) = 0.070% HB3 GLN 30 - HB2 GLN 90 3.846% * 0.0702% (0.52 1.0 1.00 0.02 0.02) = 0.070% HB3 ASP- 105 - HB2 GLN 90 3.846% * 0.0702% (0.52 1.0 1.00 0.02 0.02) = 0.070% HG2 ARG+ 54 - HB2 GLN 90 3.846% * 0.0658% (0.49 1.0 1.00 0.02 0.02) = 0.066% HB3 LYS+ 38 - HB3 GLU- 79 3.846% * 0.0656% (0.48 1.0 1.00 0.02 0.02) = 0.066% HB ILE 103 - HB2 GLN 90 3.846% * 0.0614% (0.45 1.0 1.00 0.02 0.88) = 0.061% HG3 PRO 68 - HB2 GLN 90 3.846% * 0.0571% (0.42 1.0 1.00 0.02 0.02) = 0.057% HB2 MET 92 - HB2 GLN 90 3.846% * 0.0528% (0.39 1.0 1.00 0.02 0.12) = 0.053% HB3 ASP- 105 - HB3 GLU- 79 3.846% * 0.0508% (0.37 1.0 1.00 0.02 0.02) = 0.051% HG2 ARG+ 54 - HB3 GLU- 79 3.846% * 0.0476% (0.35 1.0 1.00 0.02 0.02) = 0.048% HB ILE 103 - HB3 GLU- 79 3.846% * 0.0445% (0.33 1.0 1.00 0.02 0.02) = 0.044% HG3 PRO 68 - HB3 GLU- 79 3.846% * 0.0413% (0.30 1.0 1.00 0.02 0.02) = 0.041% HB2 MET 92 - HB3 GLU- 79 3.846% * 0.0382% (0.28 1.0 1.00 0.02 0.02) = 0.038% HB3 PRO 58 - HB2 GLN 90 3.846% * 0.0335% (0.25 1.0 1.00 0.02 0.02) = 0.033% HB3 PRO 58 - HB3 GLU- 79 3.846% * 0.0242% (0.18 1.0 1.00 0.02 0.02) = 0.024% Peak 1052 (2.27, 2.15, 31.73 ppm): 18 chemical-shift based assignments, quality = 0.69, support = 3.33, residual support = 75.7: * O T QG GLN 90 - HB2 GLN 90 5.556% * 96.0429% (0.72 10.0 10.00 3.46 78.85) = 96.043% kept T QB MET 11 - HB2 GLN 90 5.556% * 0.7356% (0.55 1.0 10.00 0.02 0.02) = 0.736% T QG GLN 90 - HB3 GLU- 79 5.556% * 0.6951% (0.52 1.0 10.00 0.02 0.02) = 0.695% HB2 ASP- 44 - HB2 GLN 90 5.556% * 0.5551% (0.79 1.0 1.00 0.10 0.02) = 0.555% T QB MET 11 - HB3 GLU- 79 5.556% * 0.5324% (0.40 1.0 10.00 0.02 0.02) = 0.532% HG12 ILE 119 - HB2 GLN 90 5.556% * 0.3390% (0.45 1.0 1.00 0.11 0.02) = 0.339% T HB2 GLU- 29 - HB2 GLN 90 5.556% * 0.2384% (0.18 1.0 10.00 0.02 0.02) = 0.238% T HB2 GLU- 29 - HB3 GLU- 79 5.556% * 0.1725% (0.13 1.0 10.00 0.02 0.02) = 0.173% QG GLU- 15 - HB2 GLN 90 5.556% * 0.1069% (0.80 1.0 1.00 0.02 0.02) = 0.107% QG GLU- 14 - HB2 GLN 90 5.556% * 0.1050% (0.78 1.0 1.00 0.02 0.02) = 0.105% HB3 PHE 72 - HB2 GLN 90 5.556% * 0.1013% (0.76 1.0 1.00 0.02 0.02) = 0.101% QG GLU- 15 - HB3 GLU- 79 5.556% * 0.0773% (0.58 1.0 1.00 0.02 0.02) = 0.077% HB2 ASP- 44 - HB3 GLU- 79 5.556% * 0.0768% (0.57 1.0 1.00 0.02 0.02) = 0.077% QG GLU- 14 - HB3 GLU- 79 5.556% * 0.0760% (0.57 1.0 1.00 0.02 0.02) = 0.076% HB3 PHE 72 - HB3 GLU- 79 5.556% * 0.0733% (0.55 1.0 1.00 0.02 0.02) = 0.073% HG12 ILE 119 - HB3 GLU- 79 5.556% * 0.0439% (0.33 1.0 1.00 0.02 0.02) = 0.044% HG3 MET 92 - HB2 GLN 90 5.556% * 0.0165% (0.12 1.0 1.00 0.02 0.12) = 0.017% HG3 MET 92 - HB3 GLU- 79 5.556% * 0.0120% (0.09 1.0 1.00 0.02 0.02) = 0.012% Peak 1053 (4.46, 1.87, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.817, support = 3.78, residual support = 78.6: * O T HA GLN 90 - HB3 GLN 90 20.000% * 99.7400% (0.82 10.0 10.00 3.79 78.85) = 99.740% kept HA PHE 55 - HB3 GLN 90 20.000% * 0.1009% (0.83 1.0 1.00 0.02 0.02) = 0.101% HA ALA 110 - HB3 GLN 90 20.000% * 0.0939% (0.77 1.0 1.00 0.02 0.02) = 0.094% HA VAL 42 - HB3 GLN 90 20.000% * 0.0495% (0.41 1.0 1.00 0.02 0.02) = 0.050% HA VAL 107 - HB3 GLN 90 20.000% * 0.0157% (0.13 1.0 1.00 0.02 0.02) = 0.016% Peak 1054 (2.15, 1.87, 31.73 ppm): 6 chemical-shift based assignments, quality = 0.667, support = 3.58, residual support = 77.5: * O T HB2 GLN 90 - HB3 GLN 90 16.667% * 98.2851% (0.67 10.0 10.00 3.64 78.85) = 98.285% kept T HB3 GLU- 79 - HB3 GLN 90 16.667% * 1.1611% (0.79 1.0 10.00 0.02 0.02) = 1.161% kept T HB2 LYS+ 38 - HB3 GLN 90 16.667% * 0.2429% (0.17 1.0 10.00 0.02 0.02) = 0.243% QB GLU- 36 - HB3 GLN 90 16.667% * 0.1203% (0.82 1.0 1.00 0.02 0.02) = 0.120% HB3 GLU- 29 - HB3 GLN 90 16.667% * 0.1161% (0.79 1.0 1.00 0.02 0.02) = 0.116% HG3 GLU- 29 - HB3 GLN 90 16.667% * 0.0744% (0.51 1.0 1.00 0.02 0.02) = 0.074% Peak 1055 (1.87, 1.87, 31.73 ppm): 1 diagonal assignment: * HB3 GLN 90 - HB3 GLN 90 (0.70) kept Peak 1056 (2.27, 1.87, 31.73 ppm): 9 chemical-shift based assignments, quality = 0.739, support = 3.42, residual support = 77.8: * O T QG GLN 90 - HB3 GLN 90 11.111% * 98.6431% (0.75 10.0 10.00 3.47 78.85) = 98.643% kept HB2 ASP- 44 - HB3 GLN 90 11.111% * 0.5701% (0.83 1.0 1.00 0.10 0.02) = 0.570% HG12 ILE 119 - HB3 GLN 90 11.111% * 0.3482% (0.47 1.0 1.00 0.11 0.02) = 0.348% QG GLU- 15 - HB3 GLN 90 11.111% * 0.1097% (0.83 1.0 1.00 0.02 0.02) = 0.110% QG GLU- 14 - HB3 GLN 90 11.111% * 0.1078% (0.82 1.0 1.00 0.02 0.02) = 0.108% HB3 PHE 72 - HB3 GLN 90 11.111% * 0.1040% (0.79 1.0 1.00 0.02 0.02) = 0.104% QB MET 11 - HB3 GLN 90 11.111% * 0.0756% (0.57 1.0 1.00 0.02 0.02) = 0.076% HB2 GLU- 29 - HB3 GLN 90 11.111% * 0.0245% (0.19 1.0 1.00 0.02 0.02) = 0.024% HG3 MET 92 - HB3 GLN 90 11.111% * 0.0170% (0.13 1.0 1.00 0.02 0.12) = 0.017% Peak 1057 (4.46, 2.27, 34.07 ppm): 5 chemical-shift based assignments, quality = 0.877, support = 3.2, residual support = 78.6: * O T HA GLN 90 - QG GLN 90 20.000% * 99.7400% (0.88 10.0 10.00 3.21 78.85) = 99.740% kept HA PHE 55 - QG GLN 90 20.000% * 0.1009% (0.89 1.0 1.00 0.02 0.02) = 0.101% HA ALA 110 - QG GLN 90 20.000% * 0.0939% (0.83 1.0 1.00 0.02 0.02) = 0.094% HA VAL 42 - QG GLN 90 20.000% * 0.0495% (0.44 1.0 1.00 0.02 0.02) = 0.050% HA VAL 107 - QG GLN 90 20.000% * 0.0157% (0.14 1.0 1.00 0.02 0.02) = 0.016% Peak 1058 (2.15, 2.27, 34.07 ppm): 6 chemical-shift based assignments, quality = 0.712, support = 3.39, residual support = 77.2: * O T HB2 GLN 90 - QG GLN 90 16.667% * 97.8434% (0.72 10.0 10.00 3.46 78.85) = 97.843% kept T HB3 GLU- 79 - QG GLN 90 16.667% * 1.1559% (0.85 1.0 10.00 0.02 0.02) = 1.156% kept T HG3 GLU- 29 - QG GLN 90 16.667% * 0.7411% (0.54 1.0 10.00 0.02 0.02) = 0.741% QB GLU- 36 - QG GLN 90 16.667% * 0.1198% (0.88 1.0 1.00 0.02 0.02) = 0.120% HB3 GLU- 29 - QG GLN 90 16.667% * 0.1156% (0.85 1.0 1.00 0.02 0.02) = 0.116% HB2 LYS+ 38 - QG GLN 90 16.667% * 0.0242% (0.18 1.0 1.00 0.02 0.02) = 0.024% Peak 1059 (1.87, 2.27, 34.07 ppm): 13 chemical-shift based assignments, quality = 0.704, support = 2.98, residual support = 66.1: * O T HB3 GLN 90 - QG GLN 90 7.692% * 83.7880% (0.75 10.0 10.00 3.47 78.85) = 83.788% kept T HB2 MET 92 - QG GLN 90 7.692% * 11.8558% (0.44 1.0 10.00 0.49 0.12) = 11.856% kept HB3 LYS+ 38 - QG GLN 90 7.692% * 2.4912% (0.75 1.0 1.00 0.59 0.02) = 2.491% kept HB ILE 103 - QG GLN 90 7.692% * 1.2365% (0.51 1.0 1.00 0.44 0.88) = 1.237% kept HB ILE 56 - QG GLN 90 7.692% * 0.0949% (0.85 1.0 1.00 0.02 0.79) = 0.095% QB LYS+ 106 - QG GLN 90 7.692% * 0.0926% (0.83 1.0 1.00 0.02 0.02) = 0.093% QB LYS+ 81 - QG GLN 90 7.692% * 0.0900% (0.80 1.0 1.00 0.02 0.02) = 0.090% QB LYS+ 33 - QG GLN 90 7.692% * 0.0767% (0.69 1.0 1.00 0.02 0.02) = 0.077% HB3 GLN 30 - QG GLN 90 7.692% * 0.0649% (0.58 1.0 1.00 0.02 0.02) = 0.065% HB3 ASP- 105 - QG GLN 90 7.692% * 0.0649% (0.58 1.0 1.00 0.02 0.02) = 0.065% HG2 ARG+ 54 - QG GLN 90 7.692% * 0.0608% (0.54 1.0 1.00 0.02 0.02) = 0.061% HG3 PRO 68 - QG GLN 90 7.692% * 0.0528% (0.47 1.0 1.00 0.02 0.02) = 0.053% HB3 PRO 58 - QG GLN 90 7.692% * 0.0310% (0.28 1.0 1.00 0.02 0.02) = 0.031% Peak 1060 (2.27, 2.27, 34.07 ppm): 1 diagonal assignment: * QG GLN 90 - QG GLN 90 (0.80) kept Peak 1061 (4.49, 4.49, 51.73 ppm): 1 diagonal assignment: * HA ALA 91 - HA ALA 91 (1.00) kept Peak 1062 (1.25, 4.49, 51.73 ppm): 10 chemical-shift based assignments, quality = 0.983, support = 2.16, residual support = 10.2: * O T QB ALA 91 - HA ALA 91 10.000% * 97.4019% (1.00 10.0 10.00 2.21 10.48) = 97.402% kept HG13 ILE 19 - HA ALA 91 10.000% * 1.0207% (0.84 1.0 1.00 0.25 0.02) = 1.021% kept T QG2 THR 39 - HA ALA 91 10.000% * 0.9740% (1.00 1.0 10.00 0.02 0.02) = 0.974% T QG2 THR 23 - HA ALA 91 10.000% * 0.2169% (0.22 1.0 10.00 0.02 0.02) = 0.217% HG3 LYS+ 38 - HA ALA 91 10.000% * 0.0874% (0.90 1.0 1.00 0.02 0.02) = 0.087% QG2 ILE 56 - HA ALA 91 10.000% * 0.0707% (0.73 1.0 1.00 0.02 0.02) = 0.071% HG3 LYS+ 99 - HA ALA 91 10.000% * 0.0630% (0.65 1.0 1.00 0.02 0.02) = 0.063% HG2 LYS+ 74 - HA ALA 91 10.000% * 0.0591% (0.61 1.0 1.00 0.02 0.02) = 0.059% HG LEU 71 - HA ALA 91 10.000% * 0.0551% (0.57 1.0 1.00 0.02 0.02) = 0.055% QB ALA 34 - HA ALA 91 10.000% * 0.0512% (0.53 1.0 1.00 0.02 0.02) = 0.051% Peak 1063 (4.49, 1.25, 21.56 ppm): 15 chemical-shift based assignments, quality = 0.991, support = 2.19, residual support = 10.4: * O T HA ALA 91 - QB ALA 91 6.667% * 99.0540% (1.00 10.0 10.00 2.21 10.48) = 99.054% kept T HA ALA 91 - QG2 THR 39 6.667% * 0.4678% (0.47 1.0 10.00 0.02 0.02) = 0.468% T HA ALA 91 - QG2 THR 23 6.667% * 0.1041% (0.11 1.0 10.00 0.02 0.02) = 0.104% HA VAL 107 - QB ALA 91 6.667% * 0.0956% (0.97 1.0 1.00 0.02 0.02) = 0.096% HA TRP 27 - QB ALA 91 6.667% * 0.0914% (0.92 1.0 1.00 0.02 0.02) = 0.091% HA VAL 107 - QG2 THR 39 6.667% * 0.0451% (0.46 1.0 1.00 0.02 0.02) = 0.045% HA TRP 27 - QG2 THR 39 6.667% * 0.0432% (0.44 1.0 1.00 0.02 0.02) = 0.043% HA PRO 52 - QB ALA 91 6.667% * 0.0306% (0.31 1.0 1.00 0.02 0.02) = 0.031% HA ALA 110 - QB ALA 91 6.667% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.020% HA PRO 52 - QG2 THR 39 6.667% * 0.0144% (0.15 1.0 1.00 0.02 0.02) = 0.014% HA VAL 107 - QG2 THR 23 6.667% * 0.0101% (0.10 1.0 1.00 0.02 0.02) = 0.010% HA TRP 27 - QG2 THR 23 6.667% * 0.0096% (0.10 1.0 1.00 0.02 0.62) = 0.010% HA ALA 110 - QG2 THR 39 6.667% * 0.0093% (0.09 1.0 1.00 0.02 0.02) = 0.009% HA PRO 52 - QG2 THR 23 6.667% * 0.0032% (0.03 1.0 1.00 0.02 0.02) = 0.003% HA ALA 110 - QG2 THR 23 6.667% * 0.0021% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 1064 (1.25, 1.25, 21.56 ppm): 3 diagonal assignments: * QB ALA 91 - QB ALA 91 (1.00) kept QG2 THR 39 - QG2 THR 39 (0.47) kept QG2 THR 23 - QG2 THR 23 (0.02) kept Peak 1065 (5.07, 3.58, 50.24 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 3.97, residual support = 125.3: * O T HA PRO 93 - HD2 PRO 93 100.000% *100.0000% (0.73 10.0 10.00 3.97 125.29) = 100.000% kept Peak 1066 (2.06, 3.58, 50.24 ppm): 11 chemical-shift based assignments, quality = 0.721, support = 5.26, residual support = 124.4: * O T HB2 PRO 93 - HD2 PRO 93 9.091% * 99.2584% (0.73 10.0 10.00 5.30 125.29) = 99.258% kept T HG3 GLN 30 - HD2 PRO 93 9.091% * 0.2760% (0.20 1.0 10.00 0.02 0.02) = 0.276% HB2 ARG+ 54 - HD2 PRO 93 9.091% * 0.0861% (0.63 1.0 1.00 0.02 0.02) = 0.086% HB VAL 108 - HD2 PRO 93 9.091% * 0.0795% (0.58 1.0 1.00 0.02 0.02) = 0.079% HB ILE 119 - HD2 PRO 93 9.091% * 0.0562% (0.41 1.0 1.00 0.02 0.02) = 0.056% HB2 GLN 30 - HD2 PRO 93 9.091% * 0.0562% (0.41 1.0 1.00 0.02 0.02) = 0.056% HB3 GLU- 100 - HD2 PRO 93 9.091% * 0.0483% (0.35 1.0 1.00 0.02 0.02) = 0.048% HG2 MET 11 - HD2 PRO 93 9.091% * 0.0408% (0.30 1.0 1.00 0.02 0.02) = 0.041% HB2 GLU- 14 - HD2 PRO 93 9.091% * 0.0373% (0.27 1.0 1.00 0.02 0.02) = 0.037% HG3 PRO 52 - HD2 PRO 93 9.091% * 0.0306% (0.22 1.0 1.00 0.02 0.02) = 0.031% HG2 PRO 58 - HD2 PRO 93 9.091% * 0.0306% (0.22 1.0 1.00 0.02 0.02) = 0.031% Peak 1067 (1.81, 3.58, 50.24 ppm): 10 chemical-shift based assignments, quality = 0.722, support = 3.89, residual support = 122.6: * O T HG2 PRO 93 - HD2 PRO 93 10.000% * 97.8478% (0.73 10.0 10.00 3.97 125.29) = 97.848% kept QB LYS+ 102 - HD2 PRO 93 10.000% * 1.6904% (0.67 1.0 1.00 0.37 0.02) = 1.690% kept QB LYS+ 66 - HD2 PRO 93 10.000% * 0.0878% (0.65 1.0 1.00 0.02 0.02) = 0.088% QB LYS+ 65 - HD2 PRO 93 10.000% * 0.0817% (0.61 1.0 1.00 0.02 3.74) = 0.082% HB2 LEU 71 - HD2 PRO 93 10.000% * 0.0784% (0.58 1.0 1.00 0.02 0.02) = 0.078% HB VAL 41 - HD2 PRO 93 10.000% * 0.0711% (0.53 1.0 1.00 0.02 0.02) = 0.071% HG12 ILE 103 - HD2 PRO 93 10.000% * 0.0554% (0.41 1.0 1.00 0.02 0.02) = 0.055% HG LEU 123 - HD2 PRO 93 10.000% * 0.0302% (0.22 1.0 1.00 0.02 0.02) = 0.030% HB3 PRO 52 - HD2 PRO 93 10.000% * 0.0302% (0.22 1.0 1.00 0.02 0.02) = 0.030% HB3 GLN 17 - HD2 PRO 93 10.000% * 0.0272% (0.20 1.0 1.00 0.02 0.02) = 0.027% Peak 1068 (3.58, 3.58, 50.24 ppm): 1 diagonal assignment: * HD2 PRO 93 - HD2 PRO 93 (0.53) kept Peak 1069 (3.34, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.643, support = 3.92, residual support = 123.6: * O T HD3 PRO 93 - HD2 PRO 93 16.667% * 98.6805% (0.65 10.0 10.00 3.97 125.29) = 98.680% kept T HD3 PRO 68 - HD2 PRO 93 16.667% * 0.9545% (0.63 1.0 10.00 0.02 0.02) = 0.954% HD2 ARG+ 54 - HD2 PRO 93 16.667% * 0.1100% (0.73 1.0 1.00 0.02 0.02) = 0.110% HB3 CYS 53 - HD2 PRO 93 16.667% * 0.1091% (0.72 1.0 1.00 0.02 0.02) = 0.109% QB PHE 55 - HD2 PRO 93 16.667% * 0.0881% (0.58 1.0 1.00 0.02 0.02) = 0.088% HB2 PHE 59 - HD2 PRO 93 16.667% * 0.0579% (0.38 1.0 1.00 0.02 0.02) = 0.058% Peak 1070 (5.07, 3.34, 50.24 ppm): 2 chemical-shift based assignments, quality = 0.895, support = 4.99, residual support = 125.1: * O T HA PRO 93 - HD3 PRO 93 50.000% * 99.8223% (0.90 10.0 10.00 5.00 125.29) = 99.822% kept T HA PRO 93 - HD3 PRO 68 50.000% * 0.1777% (0.16 1.0 10.00 0.02 0.02) = 0.178% Peak 1071 (2.06, 3.34, 50.24 ppm): 22 chemical-shift based assignments, quality = 0.872, support = 5.25, residual support = 121.9: * O T HB2 PRO 93 - HD3 PRO 93 4.545% * 97.2654% (0.90 10.0 10.00 5.40 125.29) = 97.265% kept T HB2 ARG+ 54 - HD3 PRO 93 4.545% * 0.8437% (0.78 1.0 10.00 0.02 0.02) = 0.844% T HG2 MET 11 - HD3 PRO 93 4.545% * 0.3999% (0.37 1.0 10.00 0.02 0.02) = 0.400% T HB2 GLU- 14 - HD3 PRO 93 4.545% * 0.3650% (0.34 1.0 10.00 0.02 0.02) = 0.365% T HG3 GLN 30 - HD3 PRO 93 4.545% * 0.2704% (0.25 1.0 10.00 0.02 0.02) = 0.270% T HB2 PRO 93 - HD3 PRO 68 4.545% * 0.1731% (0.16 1.0 10.00 0.02 0.02) = 0.173% T HB2 ARG+ 54 - HD3 PRO 68 4.545% * 0.1502% (0.14 1.0 10.00 0.02 0.02) = 0.150% HB VAL 108 - HD3 PRO 93 4.545% * 0.0779% (0.72 1.0 1.00 0.02 0.02) = 0.078% T HG2 MET 11 - HD3 PRO 68 4.545% * 0.0712% (0.07 1.0 10.00 0.02 0.02) = 0.071% T HB2 GLU- 14 - HD3 PRO 68 4.545% * 0.0650% (0.06 1.0 10.00 0.02 0.02) = 0.065% HB ILE 119 - HD3 PRO 93 4.545% * 0.0551% (0.51 1.0 1.00 0.02 0.02) = 0.055% HB2 GLN 30 - HD3 PRO 93 4.545% * 0.0551% (0.51 1.0 1.00 0.02 0.02) = 0.055% T HG3 GLN 30 - HD3 PRO 68 4.545% * 0.0481% (0.04 1.0 10.00 0.02 0.02) = 0.048% HB3 GLU- 100 - HD3 PRO 93 4.545% * 0.0473% (0.44 1.0 1.00 0.02 0.02) = 0.047% HG3 PRO 52 - HD3 PRO 93 4.545% * 0.0300% (0.28 1.0 1.00 0.02 0.02) = 0.030% HG2 PRO 58 - HD3 PRO 93 4.545% * 0.0300% (0.28 1.0 1.00 0.02 0.02) = 0.030% HB VAL 108 - HD3 PRO 68 4.545% * 0.0139% (0.13 1.0 1.00 0.02 0.02) = 0.014% HB2 GLN 30 - HD3 PRO 68 4.545% * 0.0098% (0.09 1.0 1.00 0.02 0.02) = 0.010% HB ILE 119 - HD3 PRO 68 4.545% * 0.0098% (0.09 1.0 1.00 0.02 0.02) = 0.010% HB3 GLU- 100 - HD3 PRO 68 4.545% * 0.0084% (0.08 1.0 1.00 0.02 0.02) = 0.008% HG2 PRO 58 - HD3 PRO 68 4.545% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.005% HG3 PRO 52 - HD3 PRO 68 4.545% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.005% Peak 1072 (1.81, 3.34, 50.24 ppm): 20 chemical-shift based assignments, quality = 0.886, support = 3.95, residual support = 123.8: * O T HG2 PRO 93 - HD3 PRO 93 5.000% * 98.8435% (0.90 10.0 10.00 4.00 125.29) = 98.844% kept T HB3 PRO 52 - HD3 PRO 93 5.000% * 0.3051% (0.28 1.0 10.00 0.02 0.02) = 0.305% T HG2 PRO 93 - HD3 PRO 68 5.000% * 0.1759% (0.16 1.0 10.00 0.02 0.02) = 0.176% QB LYS+ 102 - HD3 PRO 93 5.000% * 0.0912% (0.83 1.0 1.00 0.02 0.02) = 0.091% QB LYS+ 66 - HD3 PRO 93 5.000% * 0.0886% (0.80 1.0 1.00 0.02 0.02) = 0.089% QB LYS+ 65 - HD3 PRO 93 5.000% * 0.0826% (0.75 1.0 1.00 0.02 3.74) = 0.083% HB2 LEU 71 - HD3 PRO 93 5.000% * 0.0791% (0.72 1.0 1.00 0.02 0.02) = 0.079% HB VAL 41 - HD3 PRO 93 5.000% * 0.0718% (0.65 1.0 1.00 0.02 0.02) = 0.072% HG12 ILE 103 - HD3 PRO 93 5.000% * 0.0560% (0.51 1.0 1.00 0.02 0.02) = 0.056% T HB3 PRO 52 - HD3 PRO 68 5.000% * 0.0543% (0.05 1.0 10.00 0.02 0.02) = 0.054% HG LEU 123 - HD3 PRO 93 5.000% * 0.0305% (0.28 1.0 1.00 0.02 0.02) = 0.031% HB3 GLN 17 - HD3 PRO 93 5.000% * 0.0275% (0.25 1.0 1.00 0.02 0.02) = 0.027% QB LYS+ 102 - HD3 PRO 68 5.000% * 0.0162% (0.15 1.0 1.00 0.02 0.02) = 0.016% QB LYS+ 66 - HD3 PRO 68 5.000% * 0.0158% (0.14 1.0 1.00 0.02 0.02) = 0.016% QB LYS+ 65 - HD3 PRO 68 5.000% * 0.0147% (0.13 1.0 1.00 0.02 0.02) = 0.015% HB2 LEU 71 - HD3 PRO 68 5.000% * 0.0141% (0.13 1.0 1.00 0.02 0.02) = 0.014% HB VAL 41 - HD3 PRO 68 5.000% * 0.0128% (0.12 1.0 1.00 0.02 0.02) = 0.013% HG12 ILE 103 - HD3 PRO 68 5.000% * 0.0100% (0.09 1.0 1.00 0.02 0.02) = 0.010% HG LEU 123 - HD3 PRO 68 5.000% * 0.0054% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB3 GLN 17 - HD3 PRO 68 5.000% * 0.0049% (0.04 1.0 1.00 0.02 0.02) = 0.005% Peak 1073 (3.58, 3.34, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.648, support = 3.95, residual support = 124.7: * O T HD2 PRO 93 - HD3 PRO 93 16.667% * 99.5607% (0.65 10.0 10.00 3.97 125.29) = 99.561% kept T HD2 PRO 93 - HD3 PRO 68 16.667% * 0.1772% (0.12 1.0 10.00 0.02 0.02) = 0.177% HA THR 77 - HD3 PRO 93 16.667% * 0.1230% (0.80 1.0 1.00 0.02 0.02) = 0.123% HB2 TRP 27 - HD3 PRO 93 16.667% * 0.0996% (0.65 1.0 1.00 0.02 0.02) = 0.100% HA THR 77 - HD3 PRO 68 16.667% * 0.0219% (0.14 1.0 1.00 0.02 0.02) = 0.022% HB2 TRP 27 - HD3 PRO 68 16.667% * 0.0177% (0.12 1.0 1.00 0.02 0.02) = 0.018% Peak 1074 (3.34, 3.34, 50.24 ppm): 2 diagonal assignments: * HD3 PRO 93 - HD3 PRO 93 (0.80) kept HD3 PRO 68 - HD3 PRO 68 (0.14) kept Peak 1075 (5.07, 5.07, 63.17 ppm): 1 diagonal assignment: * HA PRO 93 - HA PRO 93 (1.00) kept Peak 1076 (2.06, 5.07, 63.17 ppm): 11 chemical-shift based assignments, quality = 0.993, support = 5.87, residual support = 124.4: * O T HB2 PRO 93 - HA PRO 93 9.091% * 99.2584% (1.00 10.0 10.00 5.91 125.29) = 99.258% kept T HG3 GLN 30 - HA PRO 93 9.091% * 0.2760% (0.28 1.0 10.00 0.02 0.02) = 0.276% HB2 ARG+ 54 - HA PRO 93 9.091% * 0.0861% (0.87 1.0 1.00 0.02 0.02) = 0.086% HB VAL 108 - HA PRO 93 9.091% * 0.0795% (0.80 1.0 1.00 0.02 0.02) = 0.079% HB ILE 119 - HA PRO 93 9.091% * 0.0562% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB2 GLN 30 - HA PRO 93 9.091% * 0.0562% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB3 GLU- 100 - HA PRO 93 9.091% * 0.0483% (0.49 1.0 1.00 0.02 0.02) = 0.048% HG2 MET 11 - HA PRO 93 9.091% * 0.0408% (0.41 1.0 1.00 0.02 0.02) = 0.041% HB2 GLU- 14 - HA PRO 93 9.091% * 0.0373% (0.38 1.0 1.00 0.02 0.02) = 0.037% HG3 PRO 52 - HA PRO 93 9.091% * 0.0306% (0.31 1.0 1.00 0.02 0.02) = 0.031% HG2 PRO 58 - HA PRO 93 9.091% * 0.0306% (0.31 1.0 1.00 0.02 0.02) = 0.031% Peak 1077 (1.81, 5.07, 63.17 ppm): 10 chemical-shift based assignments, quality = 0.994, support = 4.97, residual support = 124.6: * O T HG2 PRO 93 - HA PRO 93 10.000% * 99.4388% (1.00 10.0 10.00 5.00 125.29) = 99.439% kept QB LYS+ 102 - HA PRO 93 10.000% * 0.0918% (0.92 1.0 1.00 0.02 0.02) = 0.092% QB LYS+ 66 - HA PRO 93 10.000% * 0.0892% (0.90 1.0 1.00 0.02 0.02) = 0.089% QB LYS+ 65 - HA PRO 93 10.000% * 0.0831% (0.84 1.0 1.00 0.02 3.74) = 0.083% HB2 LEU 71 - HA PRO 93 10.000% * 0.0796% (0.80 1.0 1.00 0.02 0.02) = 0.080% HB VAL 41 - HA PRO 93 10.000% * 0.0722% (0.73 1.0 1.00 0.02 0.02) = 0.072% HG12 ILE 103 - HA PRO 93 10.000% * 0.0563% (0.57 1.0 1.00 0.02 0.02) = 0.056% HG LEU 123 - HA PRO 93 10.000% * 0.0307% (0.31 1.0 1.00 0.02 0.02) = 0.031% HB3 PRO 52 - HA PRO 93 10.000% * 0.0307% (0.31 1.0 1.00 0.02 0.02) = 0.031% HB3 GLN 17 - HA PRO 93 10.000% * 0.0276% (0.28 1.0 1.00 0.02 0.02) = 0.028% Peak 1078 (3.58, 5.07, 63.17 ppm): 3 chemical-shift based assignments, quality = 0.725, support = 3.96, residual support = 125.0: * O T HD2 PRO 93 - HA PRO 93 33.333% * 99.7770% (0.73 10.0 10.00 3.97 125.29) = 99.777% kept HA THR 77 - HA PRO 93 33.333% * 0.1232% (0.90 1.0 1.00 0.02 0.02) = 0.123% HB2 TRP 27 - HA PRO 93 33.333% * 0.0998% (0.73 1.0 1.00 0.02 0.02) = 0.100% Peak 1079 (3.34, 5.07, 63.17 ppm): 6 chemical-shift based assignments, quality = 0.885, support = 4.93, residual support = 123.6: * O T HD3 PRO 93 - HA PRO 93 16.667% * 98.6805% (0.90 10.0 10.00 5.00 125.29) = 98.680% kept T HD3 PRO 68 - HA PRO 93 16.667% * 0.9545% (0.87 1.0 10.00 0.02 0.02) = 0.954% HD2 ARG+ 54 - HA PRO 93 16.667% * 0.1100% (1.00 1.0 1.00 0.02 0.02) = 0.110% HB3 CYS 53 - HA PRO 93 16.667% * 0.1091% (0.99 1.0 1.00 0.02 0.02) = 0.109% QB PHE 55 - HA PRO 93 16.667% * 0.0881% (0.80 1.0 1.00 0.02 0.02) = 0.088% HB2 PHE 59 - HA PRO 93 16.667% * 0.0579% (0.53 1.0 1.00 0.02 0.02) = 0.058% Peak 1081 (2.06, 2.06, 34.10 ppm): 2 diagonal assignments: * HB2 PRO 93 - HB2 PRO 93 (1.00) kept HG3 GLN 30 - HG3 GLN 30 (0.02) kept Peak 1082 (1.81, 2.06, 34.10 ppm): 20 chemical-shift based assignments, quality = 0.988, support = 5.25, residual support = 121.8: * O T HG2 PRO 93 - HB2 PRO 93 5.000% * 97.1801% (1.00 10.0 10.00 5.40 125.29) = 97.180% kept QB LYS+ 65 - HB2 PRO 93 5.000% * 1.9453% (0.84 1.0 1.00 0.48 3.74) = 1.945% kept T HB3 PRO 52 - HB2 PRO 93 5.000% * 0.2999% (0.31 1.0 10.00 0.02 0.02) = 0.300% QB LYS+ 102 - HB2 PRO 93 5.000% * 0.0897% (0.92 1.0 1.00 0.02 0.02) = 0.090% QB LYS+ 66 - HB2 PRO 93 5.000% * 0.0872% (0.90 1.0 1.00 0.02 0.02) = 0.087% HB2 LEU 71 - HB2 PRO 93 5.000% * 0.0778% (0.80 1.0 1.00 0.02 0.02) = 0.078% T HG2 PRO 93 - HG3 GLN 30 5.000% * 0.0757% (0.08 1.0 10.00 0.02 0.02) = 0.076% HB VAL 41 - HB2 PRO 93 5.000% * 0.0706% (0.73 1.0 1.00 0.02 0.02) = 0.071% HG12 ILE 103 - HB2 PRO 93 5.000% * 0.0550% (0.57 1.0 1.00 0.02 0.02) = 0.055% HG LEU 123 - HB2 PRO 93 5.000% * 0.0300% (0.31 1.0 1.00 0.02 0.02) = 0.030% HB3 GLN 17 - HB2 PRO 93 5.000% * 0.0270% (0.28 1.0 1.00 0.02 0.02) = 0.027% T HB3 GLN 17 - HG3 GLN 30 5.000% * 0.0211% (0.02 1.0 10.00 0.02 0.02) = 0.021% QB LYS+ 102 - HG3 GLN 30 5.000% * 0.0070% (0.07 1.0 1.00 0.02 0.02) = 0.007% QB LYS+ 66 - HG3 GLN 30 5.000% * 0.0068% (0.07 1.0 1.00 0.02 0.02) = 0.007% QB LYS+ 65 - HG3 GLN 30 5.000% * 0.0063% (0.07 1.0 1.00 0.02 0.02) = 0.006% HB2 LEU 71 - HG3 GLN 30 5.000% * 0.0061% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB VAL 41 - HG3 GLN 30 5.000% * 0.0055% (0.06 1.0 1.00 0.02 0.02) = 0.005% HG12 ILE 103 - HG3 GLN 30 5.000% * 0.0043% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB3 PRO 52 - HG3 GLN 30 5.000% * 0.0023% (0.02 1.0 1.00 0.02 0.02) = 0.002% HG LEU 123 - HG3 GLN 30 5.000% * 0.0023% (0.02 1.0 1.00 0.02 2.77) = 0.002% Peak 1083 (3.58, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.724, support = 5.28, residual support = 124.9: * O T HD2 PRO 93 - HB2 PRO 93 16.667% * 99.6822% (0.73 10.0 10.00 5.30 125.29) = 99.682% kept HA THR 77 - HB2 PRO 93 16.667% * 0.1231% (0.90 1.0 1.00 0.02 0.02) = 0.123% HB2 TRP 27 - HB2 PRO 93 16.667% * 0.0997% (0.73 1.0 1.00 0.02 0.02) = 0.100% T HD2 PRO 93 - HG3 GLN 30 16.667% * 0.0777% (0.06 1.0 10.00 0.02 0.02) = 0.078% HA THR 77 - HG3 GLN 30 16.667% * 0.0096% (0.07 1.0 1.00 0.02 0.02) = 0.010% HB2 TRP 27 - HG3 GLN 30 16.667% * 0.0078% (0.06 1.0 1.00 0.02 0.02) = 0.008% Peak 1084 (3.34, 2.06, 34.10 ppm): 12 chemical-shift based assignments, quality = 0.885, support = 5.26, residual support = 122.1: * O T HD3 PRO 93 - HB2 PRO 93 8.333% * 97.4649% (0.90 10.0 10.00 5.40 125.29) = 97.465% kept T HD2 ARG+ 54 - HB2 PRO 93 8.333% * 1.0868% (1.00 1.0 10.00 0.02 0.02) = 1.087% kept T HD3 PRO 68 - HB2 PRO 93 8.333% * 0.9427% (0.87 1.0 10.00 0.02 0.02) = 0.943% HB3 CYS 53 - HB2 PRO 93 8.333% * 0.1077% (0.99 1.0 1.00 0.02 0.02) = 0.108% QB PHE 55 - HB2 PRO 93 8.333% * 0.0870% (0.80 1.0 1.00 0.02 0.02) = 0.087% T HD2 ARG+ 54 - HG3 GLN 30 8.333% * 0.0847% (0.08 1.0 10.00 0.02 0.02) = 0.085% T HD3 PRO 93 - HG3 GLN 30 8.333% * 0.0759% (0.07 1.0 10.00 0.02 0.02) = 0.076% T HD3 PRO 68 - HG3 GLN 30 8.333% * 0.0735% (0.07 1.0 10.00 0.02 0.02) = 0.073% HB2 PHE 59 - HB2 PRO 93 8.333% * 0.0572% (0.53 1.0 1.00 0.02 0.02) = 0.057% HB3 CYS 53 - HG3 GLN 30 8.333% * 0.0084% (0.08 1.0 1.00 0.02 0.02) = 0.008% QB PHE 55 - HG3 GLN 30 8.333% * 0.0068% (0.06 1.0 1.00 0.02 2.09) = 0.007% HB2 PHE 59 - HG3 GLN 30 8.333% * 0.0045% (0.04 1.0 1.00 0.02 0.02) = 0.004% Peak 1085 (5.07, 1.81, 24.81 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 125.3: * O T HA PRO 93 - HG2 PRO 93 100.000% *100.0000% (1.00 10.0 10.00 5.00 125.29) = 100.000% kept Peak 1086 (2.06, 1.81, 24.81 ppm): 11 chemical-shift based assignments, quality = 0.987, support = 5.33, residual support = 123.7: * O T HB2 PRO 93 - HG2 PRO 93 9.091% * 98.7141% (1.00 10.0 10.00 5.40 125.29) = 98.714% kept T HG3 PRO 52 - HG2 PRO 93 9.091% * 0.3047% (0.31 1.0 10.00 0.02 0.02) = 0.305% T HG2 PRO 58 - HG2 PRO 93 9.091% * 0.3047% (0.31 1.0 10.00 0.02 0.02) = 0.305% T HG3 GLN 30 - HG2 PRO 93 9.091% * 0.2745% (0.28 1.0 10.00 0.02 0.02) = 0.274% HB2 ARG+ 54 - HG2 PRO 93 9.091% * 0.0856% (0.87 1.0 1.00 0.02 0.02) = 0.086% HB VAL 108 - HG2 PRO 93 9.091% * 0.0790% (0.80 1.0 1.00 0.02 0.02) = 0.079% HB ILE 119 - HG2 PRO 93 9.091% * 0.0559% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB2 GLN 30 - HG2 PRO 93 9.091% * 0.0559% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB3 GLU- 100 - HG2 PRO 93 9.091% * 0.0480% (0.49 1.0 1.00 0.02 0.02) = 0.048% HG2 MET 11 - HG2 PRO 93 9.091% * 0.0406% (0.41 1.0 1.00 0.02 0.02) = 0.041% HB2 GLU- 14 - HG2 PRO 93 9.091% * 0.0370% (0.38 1.0 1.00 0.02 0.02) = 0.037% Peak 1087 (1.81, 1.81, 24.81 ppm): 1 diagonal assignment: * HG2 PRO 93 - HG2 PRO 93 (1.00) kept Peak 1088 (3.58, 1.81, 24.81 ppm): 3 chemical-shift based assignments, quality = 0.725, support = 3.96, residual support = 125.0: * O T HD2 PRO 93 - HG2 PRO 93 33.333% * 99.7770% (0.73 10.0 10.00 3.97 125.29) = 99.777% kept HA THR 77 - HG2 PRO 93 33.333% * 0.1232% (0.90 1.0 1.00 0.02 0.02) = 0.123% HB2 TRP 27 - HG2 PRO 93 33.333% * 0.0998% (0.73 1.0 1.00 0.02 0.02) = 0.100% Peak 1089 (3.34, 1.81, 24.81 ppm): 6 chemical-shift based assignments, quality = 0.885, support = 3.95, residual support = 123.6: * O T HD3 PRO 93 - HG2 PRO 93 16.667% * 98.6805% (0.90 10.0 10.00 4.00 125.29) = 98.680% kept T HD3 PRO 68 - HG2 PRO 93 16.667% * 0.9545% (0.87 1.0 10.00 0.02 0.02) = 0.954% HD2 ARG+ 54 - HG2 PRO 93 16.667% * 0.1100% (1.00 1.0 1.00 0.02 0.02) = 0.110% HB3 CYS 53 - HG2 PRO 93 16.667% * 0.1091% (0.99 1.0 1.00 0.02 0.02) = 0.109% QB PHE 55 - HG2 PRO 93 16.667% * 0.0881% (0.80 1.0 1.00 0.02 0.02) = 0.088% HB2 PHE 59 - HG2 PRO 93 16.667% * 0.0579% (0.53 1.0 1.00 0.02 0.02) = 0.058% Peak 1090 (4.95, 4.95, 63.38 ppm): 1 diagonal assignment: * HA THR 94 - HA THR 94 (1.00) kept Peak 1091 (3.95, 4.95, 63.38 ppm): 10 chemical-shift based assignments, quality = 0.829, support = 2.41, residual support = 20.1: * O T HB THR 94 - HA THR 94 10.000% * 99.2375% (0.84 10.0 10.00 2.43 20.21) = 99.237% kept HA ALA 120 - HA THR 94 10.000% * 0.1188% (1.00 1.0 1.00 0.02 0.02) = 0.119% QB SER 48 - HA THR 94 10.000% * 0.1097% (0.92 1.0 1.00 0.02 0.02) = 0.110% QB SER 85 - HA THR 94 10.000% * 0.0992% (0.84 1.0 1.00 0.02 0.02) = 0.099% HA2 GLY 16 - HA THR 94 10.000% * 0.0992% (0.84 1.0 1.00 0.02 0.02) = 0.099% HA LYS+ 65 - HA THR 94 10.000% * 0.0908% (0.76 1.0 1.00 0.02 0.02) = 0.091% HA LYS+ 121 - HA THR 94 10.000% * 0.0908% (0.76 1.0 1.00 0.02 0.02) = 0.091% HA2 GLY 51 - HA THR 94 10.000% * 0.0816% (0.69 1.0 1.00 0.02 0.02) = 0.082% QB SER 117 - HA THR 94 10.000% * 0.0488% (0.41 1.0 1.00 0.02 0.02) = 0.049% HD2 PRO 52 - HA THR 94 10.000% * 0.0235% (0.20 1.0 1.00 0.02 0.02) = 0.024% Peak 1092 (1.19, 4.95, 63.38 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 2.58, residual support = 19.6: * O T QG2 THR 94 - HA THR 94 20.000% * 96.7140% (1.00 10.0 10.00 2.65 20.21) = 96.714% kept HD2 LYS+ 112 - HA THR 94 20.000% * 2.7144% (0.80 1.0 1.00 0.70 0.51) = 2.714% kept HB3 LYS+ 112 - HA THR 94 20.000% * 0.4715% (1.00 1.0 1.00 0.10 0.51) = 0.472% HB3 LEU 71 - HA THR 94 20.000% * 0.0702% (0.73 1.0 1.00 0.02 0.02) = 0.070% HG13 ILE 103 - HA THR 94 20.000% * 0.0299% (0.31 1.0 1.00 0.02 0.02) = 0.030% Peak 1093 (4.95, 3.95, 72.97 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 20.2: * O T HA THR 94 - HB THR 94 50.000% * 99.9751% (0.84 10.0 10.00 2.43 20.21) = 99.975% kept HA LYS+ 74 - HB THR 94 50.000% * 0.0249% (0.21 1.0 1.00 0.02 0.02) = 0.025% Peak 1094 (3.95, 3.95, 72.97 ppm): 1 diagonal assignment: * HB THR 94 - HB THR 94 (0.70) kept Peak 1095 (1.19, 3.95, 72.97 ppm): 5 chemical-shift based assignments, quality = 0.829, support = 2.19, residual support = 19.3: * O T QG2 THR 94 - HB THR 94 20.000% * 95.3197% (0.84 10.0 10.00 2.27 20.21) = 95.320% kept HD2 LYS+ 112 - HB THR 94 20.000% * 3.1122% (0.67 1.0 1.00 0.82 0.51) = 3.112% kept HB3 LYS+ 112 - HB THR 94 20.000% * 1.4694% (0.83 1.0 1.00 0.31 0.51) = 1.469% kept HB3 LEU 71 - HB THR 94 20.000% * 0.0692% (0.61 1.0 1.00 0.02 0.02) = 0.069% HG13 ILE 103 - HB THR 94 20.000% * 0.0294% (0.26 1.0 1.00 0.02 0.02) = 0.029% Peak 1096 (4.95, 1.19, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.65, residual support = 20.2: * O T HA THR 94 - QG2 THR 94 50.000% * 99.9751% (1.00 10.0 10.00 2.65 20.21) = 99.975% kept HA LYS+ 74 - QG2 THR 94 50.000% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 1097 (3.95, 1.19, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.829, support = 2.25, residual support = 20.1: * O T HB THR 94 - QG2 THR 94 10.000% * 99.2375% (0.84 10.0 10.00 2.27 20.21) = 99.237% kept HA ALA 120 - QG2 THR 94 10.000% * 0.1188% (1.00 1.0 1.00 0.02 0.02) = 0.119% QB SER 48 - QG2 THR 94 10.000% * 0.1097% (0.92 1.0 1.00 0.02 0.02) = 0.110% QB SER 85 - QG2 THR 94 10.000% * 0.0992% (0.84 1.0 1.00 0.02 0.02) = 0.099% HA2 GLY 16 - QG2 THR 94 10.000% * 0.0992% (0.84 1.0 1.00 0.02 0.02) = 0.099% HA LYS+ 65 - QG2 THR 94 10.000% * 0.0908% (0.76 1.0 1.00 0.02 0.02) = 0.091% HA LYS+ 121 - QG2 THR 94 10.000% * 0.0908% (0.76 1.0 1.00 0.02 0.02) = 0.091% HA2 GLY 51 - QG2 THR 94 10.000% * 0.0816% (0.69 1.0 1.00 0.02 0.02) = 0.082% QB SER 117 - QG2 THR 94 10.000% * 0.0488% (0.41 1.0 1.00 0.02 0.02) = 0.049% HD2 PRO 52 - QG2 THR 94 10.000% * 0.0235% (0.20 1.0 1.00 0.02 0.02) = 0.024% Peak 1098 (1.19, 1.19, 21.81 ppm): 1 diagonal assignment: * QG2 THR 94 - QG2 THR 94 (1.00) kept Peak 1099 (5.96, 5.96, 55.53 ppm): 1 diagonal assignment: * HA PHE 95 - HA PHE 95 (1.00) kept Peak 1100 (3.20, 5.96, 55.53 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.44, residual support = 71.9: * O T HB2 PHE 95 - HA PHE 95 100.000% *100.0000% (1.00 10.0 10.00 3.44 71.94) = 100.000% kept Peak 1101 (2.54, 5.96, 55.53 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 3.99, residual support = 71.8: * O T HB3 PHE 95 - HA PHE 95 33.333% * 99.8670% (1.00 10.0 10.00 4.00 71.94) = 99.867% kept HG2 GLN 116 - HA PHE 95 33.333% * 0.0990% (0.99 1.0 1.00 0.02 0.02) = 0.099% HG2 GLU- 25 - HA PHE 95 33.333% * 0.0341% (0.34 1.0 1.00 0.02 0.02) = 0.034% Peak 1102 (5.96, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.44, residual support = 71.9: * O T HA PHE 95 - HB2 PHE 95 100.000% *100.0000% (1.00 10.0 10.00 3.44 71.94) = 100.000% kept Peak 1103 (3.20, 3.20, 40.96 ppm): 1 diagonal assignment: * HB2 PHE 95 - HB2 PHE 95 (1.00) kept Peak 1104 (2.54, 3.20, 40.96 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 3.28, residual support = 71.8: * O T HB3 PHE 95 - HB2 PHE 95 33.333% * 99.8670% (1.00 10.0 10.00 3.29 71.94) = 99.867% kept HG2 GLN 116 - HB2 PHE 95 33.333% * 0.0990% (0.99 1.0 1.00 0.02 0.02) = 0.099% HG2 GLU- 25 - HB2 PHE 95 33.333% * 0.0341% (0.34 1.0 1.00 0.02 0.02) = 0.034% Peak 1105 (5.96, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.0, residual support = 71.9: * O T HA PHE 95 - HB3 PHE 95 100.000% *100.0000% (1.00 10.0 10.00 4.00 71.94) = 100.000% kept Peak 1106 (3.20, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.29, residual support = 71.9: * O T HB2 PHE 95 - HB3 PHE 95 100.000% *100.0000% (1.00 10.0 10.00 3.29 71.94) = 100.000% kept Peak 1107 (2.54, 2.54, 40.96 ppm): 1 diagonal assignment: * HB3 PHE 95 - HB3 PHE 95 (1.00) kept Peak 1108 (5.31, 5.31, 54.03 ppm): 1 diagonal assignment: * HA MET 96 - HA MET 96 (0.96) kept Peak 1109 (2.21, 5.31, 54.03 ppm): 7 chemical-shift based assignments, quality = 0.956, support = 4.87, residual support = 106.1: * O T HB2 MET 96 - HA MET 96 14.286% * 96.0122% (0.98 10.0 10.00 5.00 110.46) = 96.012% kept HB2 ASP- 105 - HA MET 96 14.286% * 3.6622% (0.40 1.0 1.00 1.86 0.02) = 3.662% kept HB VAL 70 - HA MET 96 14.286% * 0.0734% (0.75 1.0 1.00 0.02 0.02) = 0.073% HG2 GLU- 100 - HA MET 96 14.286% * 0.0697% (0.71 1.0 1.00 0.02 0.02) = 0.070% QG GLN 17 - HA MET 96 14.286% * 0.0660% (0.67 1.0 1.00 0.02 0.02) = 0.066% HB3 ASP- 76 - HA MET 96 14.286% * 0.0621% (0.63 1.0 1.00 0.02 0.02) = 0.062% HB2 GLU- 25 - HA MET 96 14.286% * 0.0544% (0.55 1.0 1.00 0.02 0.02) = 0.054% Peak 1110 (1.93, 5.31, 54.03 ppm): 5 chemical-shift based assignments, quality = 0.978, support = 4.99, residual support = 110.2: * O T HB3 MET 96 - HA MET 96 20.000% * 99.7402% (0.98 10.0 10.00 5.00 110.46) = 99.740% kept HB3 GLU- 14 - HA MET 96 20.000% * 0.0865% (0.85 1.0 1.00 0.02 0.02) = 0.087% HB2 LEU 40 - HA MET 96 20.000% * 0.0799% (0.78 1.0 1.00 0.02 0.70) = 0.080% HG3 MET 11 - HA MET 96 20.000% * 0.0685% (0.67 1.0 1.00 0.02 0.02) = 0.069% HB3 ARG+ 54 - HA MET 96 20.000% * 0.0249% (0.24 1.0 1.00 0.02 0.02) = 0.025% Peak 1111 (2.61, 5.31, 54.03 ppm): 2 chemical-shift based assignments, quality = 0.977, support = 4.42, residual support = 110.0: * O T HG2 MET 96 - HA MET 96 50.000% * 99.6261% (0.98 10.0 10.00 4.44 110.46) = 99.626% kept T HB2 PRO 52 - HA MET 96 50.000% * 0.3739% (0.37 1.0 10.00 0.02 0.02) = 0.374% Peak 1112 (2.47, 5.31, 54.03 ppm): 5 chemical-shift based assignments, quality = 0.593, support = 4.43, residual support = 110.2: * O T HG3 MET 96 - HA MET 96 20.000% * 99.7437% (0.59 10.0 10.00 4.44 110.46) = 99.744% kept HG2 GLU- 36 - HA MET 96 20.000% * 0.1374% (0.82 1.0 1.00 0.02 0.02) = 0.137% HG3 GLN 116 - HA MET 96 20.000% * 0.0457% (0.27 1.0 1.00 0.02 0.02) = 0.046% HB3 TRP 87 - HA MET 96 20.000% * 0.0366% (0.22 1.0 1.00 0.02 0.02) = 0.037% HB3 ASP- 62 - HA MET 96 20.000% * 0.0366% (0.22 1.0 1.00 0.02 0.02) = 0.037% Peak 1113 (5.31, 2.21, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 110.4: * O T HA MET 96 - HB2 MET 96 50.000% * 99.9773% (0.98 10.0 10.00 5.00 110.46) = 99.977% kept HA PHE 72 - HB2 MET 96 50.000% * 0.0227% (0.22 1.0 1.00 0.02 2.28) = 0.023% Peak 1114 (2.21, 2.21, 36.87 ppm): 1 diagonal assignment: * HB2 MET 96 - HB2 MET 96 (1.00) kept Peak 1115 (1.93, 2.21, 36.87 ppm): 5 chemical-shift based assignments, quality = 0.997, support = 4.81, residual support = 110.2: * O T HB3 MET 96 - HB2 MET 96 20.000% * 99.7402% (1.00 10.0 10.00 4.82 110.46) = 99.740% kept HB3 GLU- 14 - HB2 MET 96 20.000% * 0.0865% (0.87 1.0 1.00 0.02 0.02) = 0.087% HB2 LEU 40 - HB2 MET 96 20.000% * 0.0799% (0.80 1.0 1.00 0.02 0.70) = 0.080% HG3 MET 11 - HB2 MET 96 20.000% * 0.0685% (0.69 1.0 1.00 0.02 0.02) = 0.069% HB3 ARG+ 54 - HB2 MET 96 20.000% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 1116 (2.61, 2.21, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.996, support = 4.42, residual support = 110.0: * O T HG2 MET 96 - HB2 MET 96 50.000% * 99.6261% (1.00 10.0 10.00 4.43 110.46) = 99.626% kept T HB2 PRO 52 - HB2 MET 96 50.000% * 0.3739% (0.38 1.0 10.00 0.02 0.02) = 0.374% Peak 1117 (2.47, 2.21, 36.87 ppm): 5 chemical-shift based assignments, quality = 0.604, support = 4.33, residual support = 110.0: * O T HG3 MET 96 - HB2 MET 96 20.000% * 99.5437% (0.61 10.0 10.00 4.35 110.46) = 99.544% kept HG3 GLN 116 - HB2 MET 96 20.000% * 0.2461% (0.28 1.0 1.00 0.11 0.02) = 0.246% HG2 GLU- 36 - HB2 MET 96 20.000% * 0.1371% (0.84 1.0 1.00 0.02 0.02) = 0.137% HB3 TRP 87 - HB2 MET 96 20.000% * 0.0365% (0.22 1.0 1.00 0.02 0.02) = 0.037% HB3 ASP- 62 - HB2 MET 96 20.000% * 0.0365% (0.22 1.0 1.00 0.02 0.02) = 0.037% Peak 1118 (5.31, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 110.4: * O T HA MET 96 - HB3 MET 96 50.000% * 99.9773% (0.98 10.0 10.00 5.00 110.46) = 99.977% kept HA PHE 72 - HB3 MET 96 50.000% * 0.0227% (0.22 1.0 1.00 0.02 2.28) = 0.023% Peak 1119 (2.21, 1.93, 36.87 ppm): 7 chemical-shift based assignments, quality = 0.996, support = 4.8, residual support = 110.0: * O T HB2 MET 96 - HB3 MET 96 14.286% * 99.6213% (1.00 10.0 10.00 4.82 110.46) = 99.621% kept HB VAL 70 - HB3 MET 96 14.286% * 0.0761% (0.76 1.0 1.00 0.02 0.02) = 0.076% HG2 GLU- 100 - HB3 MET 96 14.286% * 0.0723% (0.73 1.0 1.00 0.02 0.02) = 0.072% QG GLN 17 - HB3 MET 96 14.286% * 0.0684% (0.69 1.0 1.00 0.02 0.02) = 0.068% HB3 ASP- 76 - HB3 MET 96 14.286% * 0.0644% (0.65 1.0 1.00 0.02 0.02) = 0.064% HB2 GLU- 25 - HB3 MET 96 14.286% * 0.0564% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB2 ASP- 105 - HB3 MET 96 14.286% * 0.0410% (0.41 1.0 1.00 0.02 0.02) = 0.041% Peak 1120 (1.93, 1.93, 36.87 ppm): 1 diagonal assignment: * HB3 MET 96 - HB3 MET 96 (1.00) kept Peak 1121 (2.61, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.996, support = 4.42, residual support = 110.0: * O T HG2 MET 96 - HB3 MET 96 50.000% * 99.6261% (1.00 10.0 10.00 4.44 110.46) = 99.626% kept T HB2 PRO 52 - HB3 MET 96 50.000% * 0.3739% (0.38 1.0 10.00 0.02 0.02) = 0.374% Peak 1122 (2.47, 1.93, 36.87 ppm): 5 chemical-shift based assignments, quality = 0.605, support = 4.11, residual support = 110.2: * O T HG3 MET 96 - HB3 MET 96 20.000% * 99.7437% (0.61 10.0 10.00 4.12 110.46) = 99.744% kept HG2 GLU- 36 - HB3 MET 96 20.000% * 0.1374% (0.84 1.0 1.00 0.02 0.02) = 0.137% HG3 GLN 116 - HB3 MET 96 20.000% * 0.0457% (0.28 1.0 1.00 0.02 0.02) = 0.046% HB3 TRP 87 - HB3 MET 96 20.000% * 0.0366% (0.22 1.0 1.00 0.02 0.02) = 0.037% HB3 ASP- 62 - HB3 MET 96 20.000% * 0.0366% (0.22 1.0 1.00 0.02 0.02) = 0.037% Peak 1123 (5.31, 2.61, 32.67 ppm): 4 chemical-shift based assignments, quality = 0.977, support = 4.43, residual support = 110.1: * O T HA MET 96 - HG2 MET 96 25.000% * 99.6779% (0.98 10.0 10.00 4.44 110.46) = 99.678% kept T HA MET 96 - HB2 PRO 52 25.000% * 0.2928% (0.29 1.0 10.00 0.02 0.02) = 0.293% HA PHE 72 - HG2 MET 96 25.000% * 0.0226% (0.22 1.0 1.00 0.02 2.28) = 0.023% HA PHE 72 - HB2 PRO 52 25.000% * 0.0067% (0.07 1.0 1.00 0.02 0.02) = 0.007% Peak 1124 (2.21, 2.61, 32.67 ppm): 14 chemical-shift based assignments, quality = 0.98, support = 4.33, residual support = 107.2: * O T HB2 MET 96 - HG2 MET 96 7.143% * 97.0944% (1.00 10.0 10.00 4.43 110.46) = 97.094% kept HB2 ASP- 105 - HG2 MET 96 7.143% * 2.1828% (0.41 1.0 1.00 1.09 0.02) = 2.183% kept T HB2 MET 96 - HB2 PRO 52 7.143% * 0.2852% (0.29 1.0 10.00 0.02 0.02) = 0.285% HB VAL 70 - HG2 MET 96 7.143% * 0.0742% (0.76 1.0 1.00 0.02 0.02) = 0.074% HG2 GLU- 100 - HG2 MET 96 7.143% * 0.0705% (0.73 1.0 1.00 0.02 0.02) = 0.071% QG GLN 17 - HG2 MET 96 7.143% * 0.0667% (0.69 1.0 1.00 0.02 0.02) = 0.067% HB3 ASP- 76 - HG2 MET 96 7.143% * 0.0628% (0.65 1.0 1.00 0.02 0.02) = 0.063% HB2 GLU- 25 - HG2 MET 96 7.143% * 0.0550% (0.57 1.0 1.00 0.02 0.02) = 0.055% HB VAL 70 - HB2 PRO 52 7.143% * 0.0218% (0.22 1.0 1.00 0.02 0.02) = 0.022% HG2 GLU- 100 - HB2 PRO 52 7.143% * 0.0207% (0.21 1.0 1.00 0.02 0.02) = 0.021% QG GLN 17 - HB2 PRO 52 7.143% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.020% HB3 ASP- 76 - HB2 PRO 52 7.143% * 0.0185% (0.19 1.0 1.00 0.02 0.02) = 0.018% HB2 GLU- 25 - HB2 PRO 52 7.143% * 0.0161% (0.17 1.0 1.00 0.02 0.02) = 0.016% HB2 ASP- 105 - HB2 PRO 52 7.143% * 0.0117% (0.12 1.0 1.00 0.02 0.02) = 0.012% Peak 1125 (1.93, 2.61, 32.67 ppm): 10 chemical-shift based assignments, quality = 0.989, support = 4.31, residual support = 107.0: * O T HB3 MET 96 - HG2 MET 96 10.000% * 96.8176% (1.00 10.0 10.00 4.44 110.46) = 96.818% kept HB2 LEU 40 - HG2 MET 96 10.000% * 2.6493% (0.80 1.0 1.00 0.68 0.70) = 2.649% kept T HB3 MET 96 - HB2 PRO 52 10.000% * 0.2844% (0.29 1.0 10.00 0.02 0.02) = 0.284% HB3 GLU- 14 - HG2 MET 96 10.000% * 0.0840% (0.87 1.0 1.00 0.02 0.02) = 0.084% HG3 MET 11 - HG2 MET 96 10.000% * 0.0665% (0.69 1.0 1.00 0.02 0.02) = 0.067% HB3 GLU- 14 - HB2 PRO 52 10.000% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.025% HB3 ARG+ 54 - HG2 MET 96 10.000% * 0.0241% (0.25 1.0 1.00 0.02 0.02) = 0.024% HB2 LEU 40 - HB2 PRO 52 10.000% * 0.0228% (0.24 1.0 1.00 0.02 0.02) = 0.023% HG3 MET 11 - HB2 PRO 52 10.000% * 0.0195% (0.20 1.0 1.00 0.02 0.02) = 0.020% HB3 ARG+ 54 - HB2 PRO 52 10.000% * 0.0071% (0.07 1.0 1.00 0.02 1.04) = 0.007% Peak 1126 (2.61, 2.61, 32.67 ppm): 2 diagonal assignments: * HG2 MET 96 - HG2 MET 96 (1.00) kept HB2 PRO 52 - HB2 PRO 52 (0.11) kept Peak 1127 (2.47, 2.61, 32.67 ppm): 10 chemical-shift based assignments, quality = 0.602, support = 3.97, residual support = 109.7: * O T HG3 MET 96 - HG2 MET 96 10.000% * 99.2819% (0.61 10.0 10.00 4.00 110.46) = 99.282% kept T HG3 MET 96 - HB2 PRO 52 10.000% * 0.2916% (0.18 1.0 10.00 0.02 0.02) = 0.292% HG2 GLU- 36 - HG2 MET 96 10.000% * 0.1367% (0.84 1.0 1.00 0.02 0.02) = 0.137% T HB3 ASP- 62 - HB2 PRO 52 10.000% * 0.1071% (0.07 1.0 10.00 0.02 1.77) = 0.107% HG3 GLN 116 - HG2 MET 96 10.000% * 0.0455% (0.28 1.0 1.00 0.02 0.02) = 0.046% HG2 GLU- 36 - HB2 PRO 52 10.000% * 0.0402% (0.25 1.0 1.00 0.02 0.02) = 0.040% HB3 TRP 87 - HG2 MET 96 10.000% * 0.0364% (0.22 1.0 1.00 0.02 0.02) = 0.036% HB3 ASP- 62 - HG2 MET 96 10.000% * 0.0364% (0.22 1.0 1.00 0.02 0.02) = 0.036% HG3 GLN 116 - HB2 PRO 52 10.000% * 0.0134% (0.08 1.0 1.00 0.02 0.02) = 0.013% HB3 TRP 87 - HB2 PRO 52 10.000% * 0.0107% (0.07 1.0 1.00 0.02 0.02) = 0.011% Peak 1128 (5.31, 2.47, 32.67 ppm): 2 chemical-shift based assignments, quality = 0.594, support = 4.44, residual support = 110.4: * O T HA MET 96 - HG3 MET 96 50.000% * 99.9773% (0.59 10.0 10.00 4.44 110.46) = 99.977% kept HA PHE 72 - HG3 MET 96 50.000% * 0.0227% (0.14 1.0 1.00 0.02 2.28) = 0.023% Peak 1129 (2.21, 2.47, 32.67 ppm): 7 chemical-shift based assignments, quality = 0.598, support = 4.27, residual support = 108.2: * O T HB2 MET 96 - HG3 MET 96 14.286% * 97.9534% (0.61 10.0 10.00 4.35 110.46) = 97.953% kept HB2 ASP- 105 - HG3 MET 96 14.286% * 1.7145% (0.25 1.0 1.00 0.85 0.02) = 1.715% kept HB VAL 70 - HG3 MET 96 14.286% * 0.0749% (0.46 1.0 1.00 0.02 0.02) = 0.075% HG2 GLU- 100 - HG3 MET 96 14.286% * 0.0711% (0.44 1.0 1.00 0.02 0.02) = 0.071% QG GLN 17 - HG3 MET 96 14.286% * 0.0673% (0.42 1.0 1.00 0.02 0.02) = 0.067% HB3 ASP- 76 - HG3 MET 96 14.286% * 0.0634% (0.39 1.0 1.00 0.02 0.02) = 0.063% HB2 GLU- 25 - HG3 MET 96 14.286% * 0.0555% (0.34 1.0 1.00 0.02 0.02) = 0.055% Peak 1130 (1.93, 2.47, 32.67 ppm): 5 chemical-shift based assignments, quality = 0.604, support = 4.06, residual support = 108.7: * O T HB3 MET 96 - HG3 MET 96 20.000% * 98.4357% (0.61 10.0 10.00 4.12 110.46) = 98.436% kept HB2 LEU 40 - HG3 MET 96 20.000% * 1.3867% (0.49 1.0 1.00 0.35 0.70) = 1.387% kept HB3 GLU- 14 - HG3 MET 96 20.000% * 0.0854% (0.53 1.0 1.00 0.02 0.02) = 0.085% HG3 MET 11 - HG3 MET 96 20.000% * 0.0676% (0.42 1.0 1.00 0.02 0.02) = 0.068% HB3 ARG+ 54 - HG3 MET 96 20.000% * 0.0245% (0.15 1.0 1.00 0.02 0.02) = 0.025% Peak 1131 (2.61, 2.47, 32.67 ppm): 2 chemical-shift based assignments, quality = 0.604, support = 3.99, residual support = 110.0: * O T HG2 MET 96 - HG3 MET 96 50.000% * 99.6261% (0.61 10.0 10.00 4.00 110.46) = 99.626% kept T HB2 PRO 52 - HG3 MET 96 50.000% * 0.3739% (0.23 1.0 10.00 0.02 0.02) = 0.374% Peak 1132 (2.47, 2.47, 32.67 ppm): 1 diagonal assignment: * HG3 MET 96 - HG3 MET 96 (0.37) kept Peak 1133 (5.36, 5.36, 56.63 ppm): 1 diagonal assignment: * HA PHE 97 - HA PHE 97 (1.00) kept Peak 1134 (2.99, 5.36, 56.63 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 2.87, residual support = 57.1: * O T HB2 PHE 97 - HA PHE 97 16.667% * 99.7149% (1.00 10.0 10.00 2.88 57.31) = 99.715% kept HB3 TRP 27 - HA PHE 97 16.667% * 0.0995% (1.00 1.0 1.00 0.02 0.02) = 0.099% QE LYS+ 106 - HA PHE 97 16.667% * 0.0724% (0.73 1.0 1.00 0.02 11.16) = 0.072% HB3 PHE 60 - HA PHE 97 16.667% * 0.0525% (0.53 1.0 1.00 0.02 0.02) = 0.052% QE LYS+ 99 - HA PHE 97 16.667% * 0.0410% (0.41 1.0 1.00 0.02 0.02) = 0.041% QE LYS+ 38 - HA PHE 97 16.667% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 1135 (2.36, 5.36, 56.63 ppm): 5 chemical-shift based assignments, quality = 0.943, support = 3.42, residual support = 57.1: * O T HB3 PHE 97 - HA PHE 97 20.000% * 99.7224% (0.95 10.0 10.00 3.43 57.31) = 99.722% kept HB2 PRO 58 - HA PHE 97 20.000% * 0.0945% (0.90 1.0 1.00 0.02 0.11) = 0.095% HB2 GLN 116 - HA PHE 97 20.000% * 0.0881% (0.84 1.0 1.00 0.02 0.02) = 0.088% HB2 GLU- 100 - HA PHE 97 20.000% * 0.0766% (0.73 1.0 1.00 0.02 0.02) = 0.077% QG GLU- 79 - HA PHE 97 20.000% * 0.0185% (0.18 1.0 1.00 0.02 0.02) = 0.018% Peak 1136 (5.36, 2.99, 40.60 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.88, residual support = 57.3: * O T HA PHE 97 - HB2 PHE 97 100.000% *100.0000% (1.00 10.0 10.00 2.88 57.31) = 100.000% kept Peak 1137 (2.99, 2.99, 40.60 ppm): 1 diagonal assignment: * HB2 PHE 97 - HB2 PHE 97 (1.00) kept Peak 1138 (2.36, 2.99, 40.60 ppm): 5 chemical-shift based assignments, quality = 0.943, support = 3.28, residual support = 57.1: * O T HB3 PHE 97 - HB2 PHE 97 20.000% * 99.7224% (0.95 10.0 10.00 3.29 57.31) = 99.722% kept HB2 PRO 58 - HB2 PHE 97 20.000% * 0.0945% (0.90 1.0 1.00 0.02 0.11) = 0.095% HB2 GLN 116 - HB2 PHE 97 20.000% * 0.0881% (0.84 1.0 1.00 0.02 0.02) = 0.088% HB2 GLU- 100 - HB2 PHE 97 20.000% * 0.0766% (0.73 1.0 1.00 0.02 0.02) = 0.077% QG GLU- 79 - HB2 PHE 97 20.000% * 0.0185% (0.18 1.0 1.00 0.02 0.02) = 0.018% Peak 1139 (5.36, 2.36, 40.60 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.43, residual support = 57.3: * O T HA PHE 97 - HB3 PHE 97 100.000% *100.0000% (0.95 10.0 10.00 3.43 57.31) = 100.000% kept Peak 1140 (2.99, 2.36, 40.60 ppm): 6 chemical-shift based assignments, quality = 0.933, support = 3.2, residual support = 55.2: * O T HB2 PHE 97 - HB3 PHE 97 16.667% * 95.5614% (0.95 10.0 10.00 3.29 57.31) = 95.561% kept QE LYS+ 106 - HB3 PHE 97 16.667% * 4.2347% (0.69 1.0 1.00 1.22 11.16) = 4.235% kept HB3 TRP 27 - HB3 PHE 97 16.667% * 0.0953% (0.94 1.0 1.00 0.02 0.02) = 0.095% HB3 PHE 60 - HB3 PHE 97 16.667% * 0.0503% (0.50 1.0 1.00 0.02 0.02) = 0.050% QE LYS+ 99 - HB3 PHE 97 16.667% * 0.0393% (0.39 1.0 1.00 0.02 0.02) = 0.039% QE LYS+ 38 - HB3 PHE 97 16.667% * 0.0189% (0.19 1.0 1.00 0.02 0.02) = 0.019% Peak 1141 (2.36, 2.36, 40.60 ppm): 1 diagonal assignment: * HB3 PHE 97 - HB3 PHE 97 (0.89) kept Peak 1142 (5.51, 5.51, 53.84 ppm): 1 diagonal assignment: * HA LEU 98 - HA LEU 98 (1.00) kept Peak 1143 (1.41, 5.51, 53.84 ppm): 14 chemical-shift based assignments, quality = 0.855, support = 4.84, residual support = 68.7: * O T QB LEU 98 - HA LEU 98 7.143% * 97.1065% (0.87 10.0 10.00 4.97 70.72) = 97.106% kept QB ALA 12 - HA LEU 98 7.143% * 1.2271% (0.61 1.0 1.00 0.36 0.02) = 1.227% kept HG LEU 80 - HA LEU 98 7.143% * 1.0617% (0.49 1.0 1.00 0.39 0.02) = 1.062% kept HD3 LYS+ 121 - HA LEU 98 7.143% * 0.1119% (1.00 1.0 1.00 0.02 0.02) = 0.112% HB3 LYS+ 74 - HA LEU 98 7.143% * 0.1117% (1.00 1.0 1.00 0.02 0.02) = 0.112% HB2 LEU 80 - HA LEU 98 7.143% * 0.1080% (0.97 1.0 1.00 0.02 0.02) = 0.108% HG12 ILE 19 - HA LEU 98 7.143% * 0.0679% (0.61 1.0 1.00 0.02 0.02) = 0.068% QB ALA 110 - HA LEU 98 7.143% * 0.0589% (0.53 1.0 1.00 0.02 0.02) = 0.059% QB ALA 61 - HA LEU 98 7.143% * 0.0346% (0.31 1.0 1.00 0.02 0.02) = 0.035% HG3 LYS+ 33 - HA LEU 98 7.143% * 0.0279% (0.25 1.0 1.00 0.02 0.02) = 0.028% HB VAL 42 - HA LEU 98 7.143% * 0.0222% (0.20 1.0 1.00 0.02 0.13) = 0.022% HG3 LYS+ 65 - HA LEU 98 7.143% * 0.0222% (0.20 1.0 1.00 0.02 0.02) = 0.022% HB3 LEU 67 - HA LEU 98 7.143% * 0.0222% (0.20 1.0 1.00 0.02 0.02) = 0.022% HB3 LEU 73 - HA LEU 98 7.143% * 0.0173% (0.15 1.0 1.00 0.02 0.02) = 0.017% Peak 1144 (0.71, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.958, support = 4.92, residual support = 67.1: * T QD1 LEU 98 - HA LEU 98 25.000% * 93.9146% (1.00 10.00 4.97 70.72) = 93.915% kept QD2 LEU 104 - HA LEU 98 25.000% * 6.0315% (0.31 1.00 4.16 11.45) = 6.032% kept QG2 ILE 19 - HA LEU 98 25.000% * 0.0352% (0.38 1.00 0.02 0.02) = 0.035% QD1 ILE 19 - HA LEU 98 25.000% * 0.0186% (0.20 1.00 0.02 0.02) = 0.019% Peak 1145 (0.55, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 3.95, residual support = 69.9: * T QD2 LEU 98 - HA LEU 98 25.000% * 98.8770% (1.00 10.00 4.00 70.72) = 98.877% kept T QD1 LEU 80 - HA LEU 98 25.000% * 0.9888% (1.00 10.00 0.02 0.02) = 0.989% QG2 VAL 41 - HA LEU 98 25.000% * 0.0935% (0.95 1.00 0.02 15.64) = 0.094% QD2 LEU 63 - HA LEU 98 25.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.041% Peak 1146 (5.51, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.97, residual support = 70.7: * O T HA LEU 98 - QB LEU 98 100.000% *100.0000% (0.87 10.0 10.00 4.97 70.72) = 100.000% kept Peak 1147 (1.41, 1.41, 47.50 ppm): 1 diagonal assignment: * QB LEU 98 - QB LEU 98 (0.75) kept Peak 1148 (0.71, 1.41, 47.50 ppm): 4 chemical-shift based assignments, quality = 0.847, support = 3.79, residual support = 68.8: * O T QD1 LEU 98 - QB LEU 98 25.000% * 96.8983% (0.87 10.0 10.00 3.87 70.72) = 96.898% kept QD2 LEU 104 - QB LEU 98 25.000% * 2.5462% (0.27 1.0 1.00 1.70 11.45) = 2.546% kept T QG2 ILE 19 - QB LEU 98 25.000% * 0.3637% (0.33 1.0 10.00 0.02 0.02) = 0.364% T QD1 ILE 19 - QB LEU 98 25.000% * 0.1918% (0.17 1.0 10.00 0.02 0.02) = 0.192% Peak 1149 (0.55, 1.41, 47.50 ppm): 4 chemical-shift based assignments, quality = 0.841, support = 2.41, residual support = 45.6: * O T QD2 LEU 98 - QB LEU 98 25.000% * 54.6318% (0.87 10.0 10.00 2.99 70.72) = 54.632% kept T QG2 VAL 41 - QB LEU 98 25.000% * 44.7994% (0.82 1.0 10.00 1.73 15.64) = 44.799% kept T QD1 LEU 80 - QB LEU 98 25.000% * 0.5463% (0.87 1.0 10.00 0.02 0.02) = 0.546% QD2 LEU 63 - QB LEU 98 25.000% * 0.0225% (0.36 1.0 1.00 0.02 0.02) = 0.022% Peak 1150 (5.51, 0.71, 25.69 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.97, residual support = 70.7: * T HA LEU 98 - QD1 LEU 98 100.000% *100.0000% (1.00 10.00 4.97 70.72) = 100.000% kept Peak 1151 (1.41, 0.71, 25.69 ppm): 14 chemical-shift based assignments, quality = 0.851, support = 3.8, residual support = 69.4: * O T QB LEU 98 - QD1 LEU 98 7.143% * 98.1517% (0.87 10.0 10.00 3.87 70.72) = 98.152% kept T HG12 ILE 19 - QD1 LEU 98 7.143% * 0.6863% (0.61 1.0 10.00 0.02 0.02) = 0.686% T HG LEU 80 - QD1 LEU 98 7.143% * 0.5508% (0.49 1.0 10.00 0.02 0.02) = 0.551% HD3 LYS+ 121 - QD1 LEU 98 7.143% * 0.1132% (1.00 1.0 1.00 0.02 0.02) = 0.113% HB3 LYS+ 74 - QD1 LEU 98 7.143% * 0.1129% (1.00 1.0 1.00 0.02 0.02) = 0.113% HB2 LEU 80 - QD1 LEU 98 7.143% * 0.1092% (0.97 1.0 1.00 0.02 0.02) = 0.109% QB ALA 12 - QD1 LEU 98 7.143% * 0.0686% (0.61 1.0 1.00 0.02 0.02) = 0.069% QB ALA 110 - QD1 LEU 98 7.143% * 0.0595% (0.53 1.0 1.00 0.02 0.02) = 0.060% QB ALA 61 - QD1 LEU 98 7.143% * 0.0349% (0.31 1.0 1.00 0.02 0.02) = 0.035% HG3 LYS+ 33 - QD1 LEU 98 7.143% * 0.0282% (0.25 1.0 1.00 0.02 0.02) = 0.028% HB VAL 42 - QD1 LEU 98 7.143% * 0.0224% (0.20 1.0 1.00 0.02 0.13) = 0.022% HG3 LYS+ 65 - QD1 LEU 98 7.143% * 0.0224% (0.20 1.0 1.00 0.02 0.02) = 0.022% HB3 LEU 67 - QD1 LEU 98 7.143% * 0.0224% (0.20 1.0 1.00 0.02 0.02) = 0.022% HB3 LEU 73 - QD1 LEU 98 7.143% * 0.0175% (0.15 1.0 1.00 0.02 0.02) = 0.017% Peak 1152 (0.71, 0.71, 25.69 ppm): 1 diagonal assignment: * QD1 LEU 98 - QD1 LEU 98 (1.00) kept Peak 1153 (0.55, 0.71, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 2.51, residual support = 69.9: * O T QD2 LEU 98 - QD1 LEU 98 25.000% * 98.8770% (1.00 10.0 10.00 2.54 70.72) = 98.877% kept T QD1 LEU 80 - QD1 LEU 98 25.000% * 0.9888% (1.00 1.0 10.00 0.02 0.02) = 0.989% QG2 VAL 41 - QD1 LEU 98 25.000% * 0.0935% (0.95 1.0 1.00 0.02 15.64) = 0.094% QD2 LEU 63 - QD1 LEU 98 25.000% * 0.0406% (0.41 1.0 1.00 0.02 0.02) = 0.041% Peak 1154 (5.51, 0.55, 25.87 ppm): 2 chemical-shift based assignments, quality = 0.994, support = 3.97, residual support = 70.3: * T HA LEU 98 - QD2 LEU 98 50.000% * 99.4301% (1.00 10.00 4.00 70.72) = 99.430% kept T HA LEU 98 - QD1 LEU 80 50.000% * 0.5699% (0.57 10.00 0.02 0.02) = 0.570% Peak 1155 (1.41, 0.55, 25.87 ppm): 28 chemical-shift based assignments, quality = 0.66, support = 3.67, residual support = 62.9: * O T QB LEU 98 - QD2 LEU 98 3.571% * 50.3539% (0.87 10.0 10.00 2.99 70.72) = 50.354% kept O T HB2 LEU 80 - QD1 LEU 80 3.571% * 32.1120% (0.55 10.0 10.00 4.58 56.41) = 32.112% kept O HG LEU 80 - QD1 LEU 80 3.571% * 16.1964% (0.28 10.0 1.00 4.27 56.41) = 16.196% kept T HB2 LEU 80 - QD2 LEU 98 3.571% * 0.5602% (0.97 1.0 10.00 0.02 0.02) = 0.560% T QB LEU 98 - QD1 LEU 80 3.571% * 0.2886% (0.50 1.0 10.00 0.02 0.02) = 0.289% HD3 LYS+ 121 - QD2 LEU 98 3.571% * 0.0580% (1.00 1.0 1.00 0.02 0.02) = 0.058% HB3 LYS+ 74 - QD2 LEU 98 3.571% * 0.0579% (1.00 1.0 1.00 0.02 0.02) = 0.058% QB ALA 12 - QD2 LEU 98 3.571% * 0.0352% (0.61 1.0 1.00 0.02 0.02) = 0.035% HG12 ILE 19 - QD2 LEU 98 3.571% * 0.0352% (0.61 1.0 1.00 0.02 0.02) = 0.035% HD3 LYS+ 121 - QD1 LEU 80 3.571% * 0.0333% (0.57 1.0 1.00 0.02 0.02) = 0.033% HB3 LYS+ 74 - QD1 LEU 80 3.571% * 0.0332% (0.57 1.0 1.00 0.02 0.02) = 0.033% QB ALA 110 - QD2 LEU 98 3.571% * 0.0305% (0.53 1.0 1.00 0.02 0.02) = 0.031% HG LEU 80 - QD2 LEU 98 3.571% * 0.0283% (0.49 1.0 1.00 0.02 0.02) = 0.028% QB ALA 12 - QD1 LEU 80 3.571% * 0.0202% (0.35 1.0 1.00 0.02 0.02) = 0.020% HG12 ILE 19 - QD1 LEU 80 3.571% * 0.0202% (0.35 1.0 1.00 0.02 0.02) = 0.020% QB ALA 61 - QD2 LEU 98 3.571% * 0.0179% (0.31 1.0 1.00 0.02 0.02) = 0.018% QB ALA 110 - QD1 LEU 80 3.571% * 0.0175% (0.30 1.0 1.00 0.02 0.02) = 0.018% HG3 LYS+ 33 - QD2 LEU 98 3.571% * 0.0145% (0.25 1.0 1.00 0.02 0.02) = 0.014% HB VAL 42 - QD2 LEU 98 3.571% * 0.0115% (0.20 1.0 1.00 0.02 0.13) = 0.011% HG3 LYS+ 65 - QD2 LEU 98 3.571% * 0.0115% (0.20 1.0 1.00 0.02 0.02) = 0.011% HB3 LEU 67 - QD2 LEU 98 3.571% * 0.0115% (0.20 1.0 1.00 0.02 0.02) = 0.011% QB ALA 61 - QD1 LEU 80 3.571% * 0.0103% (0.18 1.0 1.00 0.02 0.02) = 0.010% HB3 LEU 73 - QD2 LEU 98 3.571% * 0.0090% (0.15 1.0 1.00 0.02 0.02) = 0.009% HG3 LYS+ 33 - QD1 LEU 80 3.571% * 0.0083% (0.14 1.0 1.00 0.02 1.35) = 0.008% HG3 LYS+ 65 - QD1 LEU 80 3.571% * 0.0066% (0.11 1.0 1.00 0.02 0.02) = 0.007% HB VAL 42 - QD1 LEU 80 3.571% * 0.0066% (0.11 1.0 1.00 0.02 0.02) = 0.007% HB3 LEU 67 - QD1 LEU 80 3.571% * 0.0066% (0.11 1.0 1.00 0.02 0.02) = 0.007% HB3 LEU 73 - QD1 LEU 80 3.571% * 0.0051% (0.09 1.0 1.00 0.02 0.02) = 0.005% Peak 1156 (0.71, 0.55, 25.87 ppm): 8 chemical-shift based assignments, quality = 0.947, support = 2.38, residual support = 66.3: * O T QD1 LEU 98 - QD2 LEU 98 12.500% * 92.6284% (1.00 10.0 10.00 2.54 70.72) = 92.628% kept T QD2 LEU 104 - QD2 LEU 98 12.500% * 6.5933% (0.31 1.0 10.00 0.46 11.45) = 6.593% kept T QD1 LEU 98 - QD1 LEU 80 12.500% * 0.5310% (0.57 1.0 10.00 0.02 0.02) = 0.531% T QD2 LEU 104 - QD1 LEU 80 12.500% * 0.1639% (0.18 1.0 10.00 0.02 0.02) = 0.164% QG2 ILE 19 - QD2 LEU 98 12.500% * 0.0348% (0.38 1.0 1.00 0.02 0.02) = 0.035% QG2 ILE 19 - QD1 LEU 80 12.500% * 0.0199% (0.22 1.0 1.00 0.02 0.02) = 0.020% QD1 ILE 19 - QD2 LEU 98 12.500% * 0.0183% (0.20 1.0 1.00 0.02 0.02) = 0.018% QD1 ILE 19 - QD1 LEU 80 12.500% * 0.0105% (0.11 1.0 1.00 0.02 0.02) = 0.011% Peak 1157 (0.55, 0.55, 25.87 ppm): 2 diagonal assignments: * QD2 LEU 98 - QD2 LEU 98 (1.00) kept QD1 LEU 80 - QD1 LEU 80 (0.57) kept Peak 1158 (4.38, 4.38, 58.15 ppm): 1 diagonal assignment: * HA LYS+ 99 - HA LYS+ 99 (1.00) kept Peak 1160 (1.24, 4.38, 58.15 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.47, residual support = 122.6: * O T HG3 LYS+ 99 - HA LYS+ 99 10.000% * 84.2542% (1.00 10.0 10.00 6.33 145.41) = 84.254% kept T HG3 LYS+ 38 - HA LYS+ 99 10.000% * 14.4712% (0.38 1.0 10.00 0.92 0.62) = 14.471% kept QG2 THR 39 - HA LYS+ 99 10.000% * 0.5789% (0.65 1.0 1.00 0.21 0.02) = 0.579% T HG12 ILE 89 - HA LYS+ 99 10.000% * 0.3464% (0.41 1.0 10.00 0.02 0.02) = 0.346% HG2 LYS+ 74 - HA LYS+ 99 10.000% * 0.0841% (1.00 1.0 1.00 0.02 0.02) = 0.084% HG LEU 71 - HA LYS+ 99 10.000% * 0.0835% (0.99 1.0 1.00 0.02 0.02) = 0.084% HG13 ILE 19 - HA LYS+ 99 10.000% * 0.0797% (0.95 1.0 1.00 0.02 0.02) = 0.080% QB ALA 91 - HA LYS+ 99 10.000% * 0.0545% (0.65 1.0 1.00 0.02 0.02) = 0.055% HG3 LYS+ 111 - HA LYS+ 99 10.000% * 0.0287% (0.34 1.0 1.00 0.02 0.02) = 0.029% QG2 ILE 56 - HA LYS+ 99 10.000% * 0.0188% (0.22 1.0 1.00 0.02 0.02) = 0.019% Peak 1161 (1.70, 4.38, 58.15 ppm): 10 chemical-shift based assignments, quality = 0.816, support = 5.65, residual support = 143.1: * T QD LYS+ 99 - HA LYS+ 99 10.000% * 69.7607% (1.00 1.0 10.00 5.79 145.41) = 69.761% kept O T HB3 LYS+ 99 - HA LYS+ 99 10.000% * 28.6795% (0.41 10.0 10.00 5.61 145.41) = 28.679% kept T QD LYS+ 106 - HA LYS+ 99 10.000% * 0.6961% (1.00 1.0 10.00 0.02 0.02) = 0.696% T QG1 ILE 56 - HA LYS+ 99 10.000% * 0.3670% (0.53 1.0 10.00 0.02 0.02) = 0.367% T HB2 LEU 123 - HA LYS+ 99 10.000% * 0.2868% (0.41 1.0 10.00 0.02 0.02) = 0.287% HB2 LEU 73 - HA LYS+ 99 10.000% * 0.0644% (0.92 1.0 1.00 0.02 0.02) = 0.064% HB3 MET 92 - HA LYS+ 99 10.000% * 0.0559% (0.80 1.0 1.00 0.02 0.02) = 0.056% HD2 LYS+ 111 - HA LYS+ 99 10.000% * 0.0479% (0.69 1.0 1.00 0.02 0.02) = 0.048% HG3 PRO 93 - HA LYS+ 99 10.000% * 0.0262% (0.38 1.0 1.00 0.02 0.02) = 0.026% QD LYS+ 102 - HA LYS+ 99 10.000% * 0.0155% (0.22 1.0 1.00 0.02 0.42) = 0.016% Peak 1162 (1.33, 4.38, 58.15 ppm): 12 chemical-shift based assignments, quality = 0.971, support = 4.57, residual support = 88.1: * O T HG2 LYS+ 99 - HA LYS+ 99 8.333% * 60.2042% (1.00 10.0 10.00 6.73 145.41) = 60.204% kept T HG2 LYS+ 38 - HA LYS+ 99 8.333% * 36.2223% (0.98 1.0 10.00 1.23 0.62) = 36.222% kept HG LEU 98 - HA LYS+ 99 8.333% * 2.0885% (0.22 1.0 1.00 3.12 16.80) = 2.089% kept QB ALA 88 - HA LYS+ 99 8.333% * 1.2298% (0.73 1.0 1.00 0.56 0.02) = 1.230% kept HG2 LYS+ 111 - HA LYS+ 99 8.333% * 0.0540% (0.90 1.0 1.00 0.02 0.02) = 0.054% HB2 LEU 31 - HA LYS+ 99 8.333% * 0.0503% (0.84 1.0 1.00 0.02 0.02) = 0.050% HB3 LEU 80 - HA LYS+ 99 8.333% * 0.0414% (0.69 1.0 1.00 0.02 0.02) = 0.041% HB2 LEU 63 - HA LYS+ 99 8.333% * 0.0341% (0.57 1.0 1.00 0.02 0.02) = 0.034% HB3 ASP- 44 - HA LYS+ 99 8.333% * 0.0270% (0.45 1.0 1.00 0.02 0.02) = 0.027% QG2 THR 77 - HA LYS+ 99 8.333% * 0.0205% (0.34 1.0 1.00 0.02 0.02) = 0.021% QB ALA 124 - HA LYS+ 99 8.333% * 0.0186% (0.31 1.0 1.00 0.02 0.02) = 0.019% QB ALA 84 - HA LYS+ 99 8.333% * 0.0093% (0.15 1.0 1.00 0.02 0.02) = 0.009% Peak 1163 (3.01, 4.38, 58.15 ppm): 5 chemical-shift based assignments, quality = 0.971, support = 4.8, residual support = 134.7: * T QE LYS+ 99 - HA LYS+ 99 20.000% * 92.6261% (1.00 10.00 5.17 145.41) = 92.626% kept T QE LYS+ 102 - HA LYS+ 99 20.000% * 6.4636% (0.69 10.00 0.20 0.42) = 6.464% kept T QE LYS+ 38 - HA LYS+ 99 20.000% * 0.8307% (0.90 10.00 0.02 0.62) = 0.831% HB3 TRP 27 - HA LYS+ 99 20.000% * 0.0415% (0.45 1.00 0.02 0.02) = 0.042% HB2 PHE 97 - HA LYS+ 99 20.000% * 0.0381% (0.41 1.00 0.02 0.02) = 0.038% Peak 1164 (4.38, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.989, support = 6.66, residual support = 140.6: * O T HA LYS+ 99 - HB2 LYS+ 99 10.000% * 96.6958% (1.00 10.0 10.00 6.86 145.41) = 96.696% kept HA ASP- 113 - HB2 LYS+ 99 10.000% * 2.6778% (0.84 1.0 1.00 0.66 0.02) = 2.678% kept HA LEU 123 - HB2 LYS+ 99 10.000% * 0.3523% (0.87 1.0 1.00 0.08 0.02) = 0.352% HA ASN 35 - HB2 LYS+ 99 10.000% * 0.0933% (0.97 1.0 1.00 0.02 0.02) = 0.093% HA ILE 56 - HB2 LYS+ 99 10.000% * 0.0915% (0.95 1.0 1.00 0.02 0.02) = 0.091% HA LEU 40 - HB2 LYS+ 99 10.000% * 0.0241% (0.25 1.0 1.00 0.02 4.53) = 0.024% HA PHE 59 - HB2 LYS+ 99 10.000% * 0.0241% (0.25 1.0 1.00 0.02 2.08) = 0.024% HA PRO 58 - HB2 LYS+ 99 10.000% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.015% HA SER 13 - HB2 LYS+ 99 10.000% * 0.0131% (0.14 1.0 1.00 0.02 0.02) = 0.013% HA GLU- 15 - HB2 LYS+ 99 10.000% * 0.0131% (0.14 1.0 1.00 0.02 0.02) = 0.013% Peak 1165 (1.77, 1.77, 37.34 ppm): 1 diagonal assignment: * HB2 LYS+ 99 - HB2 LYS+ 99 (1.00) kept Peak 1166 (1.24, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.96, support = 5.81, residual support = 133.9: * O T HG3 LYS+ 99 - HB2 LYS+ 99 10.000% * 92.0326% (1.00 10.0 10.00 6.29 145.41) = 92.033% kept T HG3 LYS+ 38 - HB2 LYS+ 99 10.000% * 4.7034% (0.38 1.0 10.00 0.27 0.62) = 4.703% kept HG2 LYS+ 74 - HB2 LYS+ 99 10.000% * 2.2139% (1.00 1.0 1.00 0.48 0.02) = 2.214% kept QG2 THR 39 - HB2 LYS+ 99 10.000% * 0.3821% (0.65 1.0 1.00 0.13 0.02) = 0.382% T HG12 ILE 89 - HB2 LYS+ 99 10.000% * 0.3784% (0.41 1.0 10.00 0.02 0.02) = 0.378% HG LEU 71 - HB2 LYS+ 99 10.000% * 0.0912% (0.99 1.0 1.00 0.02 0.02) = 0.091% HG13 ILE 19 - HB2 LYS+ 99 10.000% * 0.0871% (0.95 1.0 1.00 0.02 0.02) = 0.087% QB ALA 91 - HB2 LYS+ 99 10.000% * 0.0595% (0.65 1.0 1.00 0.02 0.02) = 0.060% HG3 LYS+ 111 - HB2 LYS+ 99 10.000% * 0.0314% (0.34 1.0 1.00 0.02 0.02) = 0.031% QG2 ILE 56 - HB2 LYS+ 99 10.000% * 0.0205% (0.22 1.0 1.00 0.02 0.02) = 0.020% Peak 1167 (1.70, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.827, support = 4.9, residual support = 143.2: * O QD LYS+ 99 - HB2 LYS+ 99 10.000% * 69.7818% (1.00 10.0 4.74 145.41) = 69.782% kept O HB3 LYS+ 99 - HB2 LYS+ 99 10.000% * 28.6882% (0.41 10.0 5.54 145.41) = 28.688% kept HB2 LEU 73 - HB2 LYS+ 99 10.000% * 1.2495% (0.92 1.0 0.39 0.02) = 1.249% kept QD LYS+ 106 - HB2 LYS+ 99 10.000% * 0.0696% (1.00 1.0 0.02 0.02) = 0.070% HB3 MET 92 - HB2 LYS+ 99 10.000% * 0.0559% (0.80 1.0 0.02 0.02) = 0.056% HD2 LYS+ 111 - HB2 LYS+ 99 10.000% * 0.0479% (0.69 1.0 0.02 0.02) = 0.048% QG1 ILE 56 - HB2 LYS+ 99 10.000% * 0.0367% (0.53 1.0 0.02 0.02) = 0.037% HB2 LEU 123 - HB2 LYS+ 99 10.000% * 0.0287% (0.41 1.0 0.02 0.02) = 0.029% HG3 PRO 93 - HB2 LYS+ 99 10.000% * 0.0262% (0.38 1.0 0.02 0.02) = 0.026% QD LYS+ 102 - HB2 LYS+ 99 10.000% * 0.0155% (0.22 1.0 0.02 0.42) = 0.016% Peak 1168 (1.33, 1.77, 37.34 ppm): 12 chemical-shift based assignments, quality = 0.967, support = 6.14, residual support = 135.3: * O HG2 LYS+ 99 - HB2 LYS+ 99 8.333% * 92.6888% (1.00 10.0 6.51 145.41) = 92.689% kept HG LEU 98 - HB2 LYS+ 99 8.333% * 3.1095% (0.22 1.0 3.01 16.80) = 3.110% kept HG2 LYS+ 38 - HB2 LYS+ 99 8.333% * 2.2458% (0.98 1.0 0.49 0.62) = 2.246% kept QB ALA 88 - HB2 LYS+ 99 8.333% * 1.5631% (0.73 1.0 0.46 0.02) = 1.563% kept HG2 LYS+ 111 - HB2 LYS+ 99 8.333% * 0.0831% (0.90 1.0 0.02 0.02) = 0.083% HB2 LEU 31 - HB2 LYS+ 99 8.333% * 0.0774% (0.84 1.0 0.02 0.02) = 0.077% HB3 LEU 80 - HB2 LYS+ 99 8.333% * 0.0637% (0.69 1.0 0.02 0.02) = 0.064% HB2 LEU 63 - HB2 LYS+ 99 8.333% * 0.0525% (0.57 1.0 0.02 0.02) = 0.052% HB3 ASP- 44 - HB2 LYS+ 99 8.333% * 0.0416% (0.45 1.0 0.02 0.02) = 0.042% QG2 THR 77 - HB2 LYS+ 99 8.333% * 0.0316% (0.34 1.0 0.02 0.02) = 0.032% QB ALA 124 - HB2 LYS+ 99 8.333% * 0.0286% (0.31 1.0 0.02 0.02) = 0.029% QB ALA 84 - HB2 LYS+ 99 8.333% * 0.0143% (0.15 1.0 0.02 0.02) = 0.014% Peak 1169 (3.01, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.962, support = 4.34, residual support = 122.5: * QE LYS+ 99 - HB2 LYS+ 99 20.000% * 84.1762% (1.00 5.04 145.41) = 84.176% kept QE LYS+ 102 - HB2 LYS+ 99 20.000% * 9.1531% (0.69 0.80 0.42) = 9.153% kept QE LYS+ 38 - HB2 LYS+ 99 20.000% * 6.3838% (0.90 0.43 0.62) = 6.384% kept HB3 TRP 27 - HB2 LYS+ 99 20.000% * 0.1497% (0.45 0.02 0.02) = 0.150% HB2 PHE 97 - HB2 LYS+ 99 20.000% * 0.1373% (0.41 0.02 0.02) = 0.137% Peak 1170 (4.38, 1.24, 26.01 ppm): 30 chemical-shift based assignments, quality = 0.973, support = 6.04, residual support = 138.4: * O T HA LYS+ 99 - HG3 LYS+ 99 3.333% * 95.1488% (1.00 10.0 10.00 6.33 145.41) = 95.149% kept HA ASP- 113 - HG3 LYS+ 99 3.333% * 2.6349% (0.84 1.0 1.00 0.66 0.02) = 2.635% kept T HA ILE 56 - HG3 LYS+ 99 3.333% * 0.9001% (0.95 1.0 10.00 0.02 0.02) = 0.900% T HA LYS+ 99 - HG12 ILE 89 3.333% * 0.3859% (0.41 1.0 10.00 0.02 0.02) = 0.386% HA LEU 123 - HG3 LYS+ 99 3.333% * 0.3466% (0.87 1.0 1.00 0.08 0.02) = 0.347% T HA LYS+ 99 - HG3 LYS+ 38 3.333% * 0.0993% (0.10 1.0 10.00 0.02 0.62) = 0.099% T HA ILE 56 - HG3 LYS+ 38 3.333% * 0.0939% (0.10 1.0 10.00 0.02 0.02) = 0.094% HA ASN 35 - HG3 LYS+ 99 3.333% * 0.0918% (0.97 1.0 1.00 0.02 0.02) = 0.092% HA ASN 35 - HG12 ILE 89 3.333% * 0.0372% (0.39 1.0 1.00 0.02 0.02) = 0.037% HA ILE 56 - HG12 ILE 89 3.333% * 0.0365% (0.38 1.0 1.00 0.02 0.02) = 0.037% HA LEU 123 - HG12 ILE 89 3.333% * 0.0335% (0.35 1.0 1.00 0.02 0.02) = 0.033% HA ASP- 113 - HG12 ILE 89 3.333% * 0.0322% (0.34 1.0 1.00 0.02 0.02) = 0.032% HA LEU 40 - HG3 LYS+ 99 3.333% * 0.0237% (0.25 1.0 1.00 0.02 4.53) = 0.024% HA PHE 59 - HG3 LYS+ 99 3.333% * 0.0237% (0.25 1.0 1.00 0.02 2.08) = 0.024% HA PRO 58 - HG3 LYS+ 99 3.333% * 0.0147% (0.15 1.0 1.00 0.02 0.02) = 0.015% HA GLU- 15 - HG3 LYS+ 99 3.333% * 0.0129% (0.14 1.0 1.00 0.02 0.02) = 0.013% HA SER 13 - HG3 LYS+ 99 3.333% * 0.0129% (0.14 1.0 1.00 0.02 0.02) = 0.013% HA LEU 40 - HG12 ILE 89 3.333% * 0.0096% (0.10 1.0 1.00 0.02 0.02) = 0.010% HA PHE 59 - HG12 ILE 89 3.333% * 0.0096% (0.10 1.0 1.00 0.02 1.27) = 0.010% HA ASN 35 - HG3 LYS+ 38 3.333% * 0.0096% (0.10 1.0 1.00 0.02 0.02) = 0.010% HA LEU 123 - HG3 LYS+ 38 3.333% * 0.0086% (0.09 1.0 1.00 0.02 0.02) = 0.009% HA ASP- 113 - HG3 LYS+ 38 3.333% * 0.0083% (0.09 1.0 1.00 0.02 0.02) = 0.008% HA PRO 58 - HG12 ILE 89 3.333% * 0.0060% (0.06 1.0 1.00 0.02 0.02) = 0.006% HA GLU- 15 - HG12 ILE 89 3.333% * 0.0052% (0.05 1.0 1.00 0.02 0.02) = 0.005% HA SER 13 - HG12 ILE 89 3.333% * 0.0052% (0.05 1.0 1.00 0.02 0.02) = 0.005% HA LEU 40 - HG3 LYS+ 38 3.333% * 0.0025% (0.03 1.0 1.00 0.02 1.35) = 0.002% HA PHE 59 - HG3 LYS+ 38 3.333% * 0.0025% (0.03 1.0 1.00 0.02 0.02) = 0.002% HA PRO 58 - HG3 LYS+ 38 3.333% * 0.0015% (0.02 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 15 - HG3 LYS+ 38 3.333% * 0.0013% (0.01 1.0 1.00 0.02 0.02) = 0.001% HA SER 13 - HG3 LYS+ 38 3.333% * 0.0013% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 1172 (1.24, 1.24, 26.01 ppm): 3 diagonal assignments: * HG3 LYS+ 99 - HG3 LYS+ 99 (1.00) kept HG12 ILE 89 - HG12 ILE 89 (0.17) kept HG3 LYS+ 38 - HG3 LYS+ 38 (0.04) kept Peak 1175 (3.01, 1.24, 26.01 ppm): 15 chemical-shift based assignments, quality = 0.882, support = 3.52, residual support = 111.8: * O T QE LYS+ 99 - HG3 LYS+ 99 6.667% * 68.5980% (1.00 10.0 10.00 4.58 145.41) = 68.598% kept T QE LYS+ 38 - HG3 LYS+ 99 6.667% * 12.5450% (0.90 1.0 10.00 0.41 0.62) = 12.545% kept T QE LYS+ 102 - HG3 LYS+ 99 6.667% * 11.2694% (0.69 1.0 10.00 0.48 0.42) = 11.269% kept O T QE LYS+ 38 - HG3 LYS+ 38 6.667% * 6.4197% (0.09 10.0 10.00 4.29 185.76) = 6.420% kept T QE LYS+ 99 - HG3 LYS+ 38 6.667% * 0.3109% (0.10 1.0 10.00 0.09 0.62) = 0.311% T QE LYS+ 99 - HG12 ILE 89 6.667% * 0.2782% (0.41 1.0 10.00 0.02 0.02) = 0.278% T QE LYS+ 38 - HG12 ILE 89 6.667% * 0.2495% (0.36 1.0 10.00 0.02 0.02) = 0.249% T QE LYS+ 102 - HG12 ILE 89 6.667% * 0.1911% (0.28 1.0 10.00 0.02 0.02) = 0.191% T QE LYS+ 102 - HG3 LYS+ 38 6.667% * 0.0492% (0.07 1.0 10.00 0.02 0.54) = 0.049% HB3 TRP 27 - HG3 LYS+ 99 6.667% * 0.0308% (0.45 1.0 1.00 0.02 0.02) = 0.031% HB2 PHE 97 - HG3 LYS+ 99 6.667% * 0.0282% (0.41 1.0 1.00 0.02 0.02) = 0.028% HB3 TRP 27 - HG12 ILE 89 6.667% * 0.0125% (0.18 1.0 1.00 0.02 0.88) = 0.012% HB2 PHE 97 - HG12 ILE 89 6.667% * 0.0114% (0.17 1.0 1.00 0.02 0.02) = 0.011% HB3 TRP 27 - HG3 LYS+ 38 6.667% * 0.0032% (0.05 1.0 1.00 0.02 4.89) = 0.003% HB2 PHE 97 - HG3 LYS+ 38 6.667% * 0.0029% (0.04 1.0 1.00 0.02 0.02) = 0.003% Peak 1176 (4.38, 1.70, 30.22 ppm): 20 chemical-shift based assignments, quality = 0.956, support = 5.27, residual support = 131.8: * T HA LYS+ 99 - QD LYS+ 99 5.000% * 90.6331% (1.00 10.00 5.79 145.41) = 90.633% kept T HA LEU 123 - QD LYS+ 99 5.000% * 3.3019% (0.87 10.00 0.08 0.02) = 3.302% kept HA ASP- 113 - QD LYS+ 99 5.000% * 2.5099% (0.84 1.00 0.66 0.02) = 2.510% kept T HA ILE 56 - QD LYS+ 99 5.000% * 0.8574% (0.95 10.00 0.02 0.02) = 0.857% T HA LYS+ 99 - QD LYS+ 106 5.000% * 0.7297% (0.81 10.00 0.02 0.02) = 0.730% T HA ILE 56 - QD LYS+ 106 5.000% * 0.6903% (0.76 10.00 0.02 0.02) = 0.690% T HA LEU 123 - QD LYS+ 106 5.000% * 0.6330% (0.70 10.00 0.02 0.02) = 0.633% HA PHE 59 - QD LYS+ 99 5.000% * 0.2974% (0.25 1.00 0.26 2.08) = 0.297% HA ASN 35 - QD LYS+ 99 5.000% * 0.0875% (0.97 1.00 0.02 0.02) = 0.087% HA ASN 35 - QD LYS+ 106 5.000% * 0.0704% (0.78 1.00 0.02 0.02) = 0.070% HA ASP- 113 - QD LYS+ 106 5.000% * 0.0610% (0.67 1.00 0.02 0.02) = 0.061% HA LEU 40 - QD LYS+ 99 5.000% * 0.0226% (0.25 1.00 0.02 4.53) = 0.023% HA LEU 40 - QD LYS+ 106 5.000% * 0.0182% (0.20 1.00 0.02 0.02) = 0.018% HA PHE 59 - QD LYS+ 106 5.000% * 0.0182% (0.20 1.00 0.02 0.02) = 0.018% HA PRO 58 - QD LYS+ 99 5.000% * 0.0140% (0.15 1.00 0.02 0.02) = 0.014% HA SER 13 - QD LYS+ 99 5.000% * 0.0123% (0.14 1.00 0.02 0.02) = 0.012% HA GLU- 15 - QD LYS+ 99 5.000% * 0.0123% (0.14 1.00 0.02 0.02) = 0.012% HA PRO 58 - QD LYS+ 106 5.000% * 0.0113% (0.12 1.00 0.02 0.02) = 0.011% HA GLU- 15 - QD LYS+ 106 5.000% * 0.0099% (0.11 1.00 0.02 0.02) = 0.010% HA SER 13 - QD LYS+ 106 5.000% * 0.0099% (0.11 1.00 0.02 0.02) = 0.010% Peak 1179 (1.33, 1.70, 30.22 ppm): 24 chemical-shift based assignments, quality = 0.949, support = 5.28, residual support = 136.0: * O HG2 LYS+ 99 - QD LYS+ 99 4.167% * 93.2573% (1.00 10.0 1.00 5.60 145.41) = 93.257% kept HG LEU 98 - QD LYS+ 99 4.167% * 2.2567% (0.22 1.0 1.00 2.17 16.80) = 2.257% kept HG2 LYS+ 38 - QD LYS+ 99 4.167% * 1.2098% (0.98 1.0 1.00 0.26 0.62) = 1.210% kept QB ALA 88 - QD LYS+ 99 4.167% * 0.9841% (0.73 1.0 1.00 0.29 0.02) = 0.984% T HG2 LYS+ 111 - QD LYS+ 99 4.167% * 0.8364% (0.90 1.0 10.00 0.02 0.02) = 0.836% T HG2 LYS+ 111 - QD LYS+ 106 4.167% * 0.6734% (0.72 1.0 10.00 0.02 0.02) = 0.673% HB2 LEU 31 - QD LYS+ 99 4.167% * 0.0779% (0.84 1.0 1.00 0.02 0.02) = 0.078% HG2 LYS+ 99 - QD LYS+ 106 4.167% * 0.0751% (0.81 1.0 1.00 0.02 0.02) = 0.075% HG2 LYS+ 38 - QD LYS+ 106 4.167% * 0.0736% (0.79 1.0 1.00 0.02 0.02) = 0.074% HB3 LEU 80 - QD LYS+ 99 4.167% * 0.0641% (0.69 1.0 1.00 0.02 0.02) = 0.064% HB2 LEU 31 - QD LYS+ 106 4.167% * 0.0627% (0.67 1.0 1.00 0.02 0.02) = 0.063% QB ALA 88 - QD LYS+ 106 4.167% * 0.0545% (0.58 1.0 1.00 0.02 0.02) = 0.055% HB2 LEU 63 - QD LYS+ 99 4.167% * 0.0528% (0.57 1.0 1.00 0.02 0.02) = 0.053% HB3 LEU 80 - QD LYS+ 106 4.167% * 0.0516% (0.55 1.0 1.00 0.02 0.02) = 0.052% HB2 LEU 63 - QD LYS+ 106 4.167% * 0.0425% (0.46 1.0 1.00 0.02 0.02) = 0.043% HB3 ASP- 44 - QD LYS+ 99 4.167% * 0.0418% (0.45 1.0 1.00 0.02 0.02) = 0.042% HB3 ASP- 44 - QD LYS+ 106 4.167% * 0.0337% (0.36 1.0 1.00 0.02 0.02) = 0.034% QG2 THR 77 - QD LYS+ 99 4.167% * 0.0318% (0.34 1.0 1.00 0.02 0.02) = 0.032% QB ALA 124 - QD LYS+ 99 4.167% * 0.0288% (0.31 1.0 1.00 0.02 0.02) = 0.029% QG2 THR 77 - QD LYS+ 106 4.167% * 0.0256% (0.27 1.0 1.00 0.02 0.02) = 0.026% QB ALA 124 - QD LYS+ 106 4.167% * 0.0232% (0.25 1.0 1.00 0.02 0.02) = 0.023% HG LEU 98 - QD LYS+ 106 4.167% * 0.0167% (0.18 1.0 1.00 0.02 0.02) = 0.017% QB ALA 84 - QD LYS+ 99 4.167% * 0.0144% (0.15 1.0 1.00 0.02 0.02) = 0.014% QB ALA 84 - QD LYS+ 106 4.167% * 0.0116% (0.12 1.0 1.00 0.02 0.02) = 0.012% Peak 1180 (1.24, 1.70, 30.22 ppm): 20 chemical-shift based assignments, quality = 0.941, support = 4.9, residual support = 136.1: * O T HG3 LYS+ 99 - QD LYS+ 99 5.000% * 93.5614% (1.00 10.0 10.00 5.23 145.41) = 93.561% kept T HG3 LYS+ 38 - QD LYS+ 99 5.000% * 1.5253% (0.38 1.0 10.00 0.09 0.62) = 1.525% kept T HG2 LYS+ 74 - QD LYS+ 99 5.000% * 0.9335% (1.00 1.0 10.00 0.02 0.02) = 0.934% T HG3 LYS+ 99 - QD LYS+ 106 5.000% * 0.7533% (0.81 1.0 10.00 0.02 0.02) = 0.753% T HG2 LYS+ 74 - QD LYS+ 106 5.000% * 0.7516% (0.80 1.0 10.00 0.02 0.02) = 0.752% T HG12 ILE 89 - QD LYS+ 99 5.000% * 0.3846% (0.41 1.0 10.00 0.02 0.02) = 0.385% T HG3 LYS+ 111 - QD LYS+ 99 5.000% * 0.3191% (0.34 1.0 10.00 0.02 0.02) = 0.319% T HG12 ILE 89 - QD LYS+ 106 5.000% * 0.3097% (0.33 1.0 10.00 0.02 0.02) = 0.310% T HG3 LYS+ 38 - QD LYS+ 106 5.000% * 0.2827% (0.30 1.0 10.00 0.02 0.02) = 0.283% T HG3 LYS+ 111 - QD LYS+ 106 5.000% * 0.2570% (0.27 1.0 10.00 0.02 0.02) = 0.257% T QG2 ILE 56 - QD LYS+ 99 5.000% * 0.2083% (0.22 1.0 10.00 0.02 0.02) = 0.208% T QG2 ILE 56 - QD LYS+ 106 5.000% * 0.1677% (0.18 1.0 10.00 0.02 0.02) = 0.168% HG LEU 71 - QD LYS+ 99 5.000% * 0.0927% (0.99 1.0 1.00 0.02 0.02) = 0.093% HG13 ILE 19 - QD LYS+ 99 5.000% * 0.0885% (0.95 1.0 1.00 0.02 0.02) = 0.089% HG LEU 71 - QD LYS+ 106 5.000% * 0.0747% (0.80 1.0 1.00 0.02 0.02) = 0.075% HG13 ILE 19 - QD LYS+ 106 5.000% * 0.0713% (0.76 1.0 1.00 0.02 0.02) = 0.071% QG2 THR 39 - QD LYS+ 99 5.000% * 0.0605% (0.65 1.0 1.00 0.02 0.02) = 0.061% QB ALA 91 - QD LYS+ 99 5.000% * 0.0605% (0.65 1.0 1.00 0.02 0.02) = 0.061% QB ALA 91 - QD LYS+ 106 5.000% * 0.0487% (0.52 1.0 1.00 0.02 0.02) = 0.049% QG2 THR 39 - QD LYS+ 106 5.000% * 0.0487% (0.52 1.0 1.00 0.02 0.02) = 0.049% Peak 1181 (3.01, 1.70, 30.22 ppm): 10 chemical-shift based assignments, quality = 0.935, support = 3.08, residual support = 112.0: * O T QE LYS+ 99 - QD LYS+ 99 10.000% * 76.7689% (1.00 10.0 10.00 3.90 145.41) = 76.769% kept T QE LYS+ 38 - QD LYS+ 99 10.000% * 9.2360% (0.90 1.0 10.00 0.27 0.62) = 9.236% kept T QE LYS+ 102 - QD LYS+ 99 10.000% * 8.2968% (0.69 1.0 10.00 0.31 0.42) = 8.297% kept T QE LYS+ 99 - QD LYS+ 106 10.000% * 2.5617% (0.81 1.0 10.00 0.08 0.02) = 2.562% kept HB2 PHE 97 - QD LYS+ 106 10.000% * 2.0640% (0.33 1.0 1.00 1.62 11.16) = 2.064% kept T QE LYS+ 38 - QD LYS+ 106 10.000% * 0.5543% (0.72 1.0 10.00 0.02 0.02) = 0.554% T QE LYS+ 102 - QD LYS+ 106 10.000% * 0.4246% (0.55 1.0 10.00 0.02 0.02) = 0.425% HB3 TRP 27 - QD LYS+ 99 10.000% * 0.0344% (0.45 1.0 1.00 0.02 0.02) = 0.034% HB2 PHE 97 - QD LYS+ 99 10.000% * 0.0316% (0.41 1.0 1.00 0.02 0.02) = 0.032% HB3 TRP 27 - QD LYS+ 106 10.000% * 0.0277% (0.36 1.0 1.00 0.02 0.02) = 0.028% Peak 1188 (4.38, 3.01, 42.52 ppm): 30 chemical-shift based assignments, quality = 0.949, support = 4.69, residual support = 131.4: * T HA LYS+ 99 - QE LYS+ 99 3.333% * 90.2824% (1.00 10.00 5.17 145.41) = 90.282% kept T HA LYS+ 99 - QE LYS+ 102 3.333% * 6.2549% (0.68 10.00 0.20 0.42) = 6.255% kept HA LEU 40 - QE LYS+ 99 3.333% * 1.2396% (0.25 1.00 1.10 4.53) = 1.240% kept HA ASP- 113 - QE LYS+ 99 3.333% * 0.7906% (0.84 1.00 0.21 0.02) = 0.791% HA LEU 123 - QE LYS+ 99 3.333% * 0.3289% (0.87 1.00 0.08 0.02) = 0.329% HA ASN 35 - QE LYS+ 102 3.333% * 0.2962% (0.66 1.00 0.10 0.71) = 0.296% T HA LYS+ 99 - QE LYS+ 38 3.333% * 0.2436% (0.27 10.00 0.02 0.62) = 0.244% HA ASN 35 - QE LYS+ 99 3.333% * 0.0871% (0.97 1.00 0.02 0.02) = 0.087% HA ILE 56 - QE LYS+ 99 3.333% * 0.0854% (0.95 1.00 0.02 0.02) = 0.085% HA ILE 56 - QE LYS+ 102 3.333% * 0.0582% (0.65 1.00 0.02 0.02) = 0.058% HA LEU 123 - QE LYS+ 102 3.333% * 0.0534% (0.59 1.00 0.02 0.02) = 0.053% HA ASP- 113 - QE LYS+ 102 3.333% * 0.0514% (0.57 1.00 0.02 0.02) = 0.051% HA ASN 35 - QE LYS+ 38 3.333% * 0.0235% (0.26 1.00 0.02 0.02) = 0.024% HA ILE 56 - QE LYS+ 38 3.333% * 0.0230% (0.26 1.00 0.02 0.02) = 0.023% HA PHE 59 - QE LYS+ 99 3.333% * 0.0225% (0.25 1.00 0.02 2.08) = 0.023% HA LEU 123 - QE LYS+ 38 3.333% * 0.0211% (0.23 1.00 0.02 0.02) = 0.021% HA ASP- 113 - QE LYS+ 38 3.333% * 0.0203% (0.23 1.00 0.02 0.02) = 0.020% HA LEU 40 - QE LYS+ 102 3.333% * 0.0154% (0.17 1.00 0.02 0.02) = 0.015% HA PHE 59 - QE LYS+ 102 3.333% * 0.0154% (0.17 1.00 0.02 0.02) = 0.015% HA PRO 58 - QE LYS+ 99 3.333% * 0.0139% (0.15 1.00 0.02 0.02) = 0.014% HA SER 13 - QE LYS+ 99 3.333% * 0.0122% (0.14 1.00 0.02 0.02) = 0.012% HA GLU- 15 - QE LYS+ 99 3.333% * 0.0122% (0.14 1.00 0.02 0.02) = 0.012% HA PRO 58 - QE LYS+ 102 3.333% * 0.0095% (0.11 1.00 0.02 0.02) = 0.010% HA GLU- 15 - QE LYS+ 102 3.333% * 0.0083% (0.09 1.00 0.02 0.02) = 0.008% HA SER 13 - QE LYS+ 102 3.333% * 0.0083% (0.09 1.00 0.02 0.02) = 0.008% HA LEU 40 - QE LYS+ 38 3.333% * 0.0061% (0.07 1.00 0.02 1.35) = 0.006% HA PHE 59 - QE LYS+ 38 3.333% * 0.0061% (0.07 1.00 0.02 0.02) = 0.006% HA PRO 58 - QE LYS+ 38 3.333% * 0.0038% (0.04 1.00 0.02 0.02) = 0.004% HA SER 13 - QE LYS+ 38 3.333% * 0.0033% (0.04 1.00 0.02 0.02) = 0.003% HA GLU- 15 - QE LYS+ 38 3.333% * 0.0033% (0.04 1.00 0.02 0.02) = 0.003% Peak 1189 (1.72, 3.01, 42.52 ppm): 18 chemical-shift based assignments, quality = 0.623, support = 4.17, residual support = 137.0: O T QD LYS+ 99 - QE LYS+ 99 5.556% * 57.7009% (0.41 10.0 10.00 3.90 145.41) = 57.701% kept HB3 LYS+ 99 - QE LYS+ 99 5.556% * 36.5298% (1.00 1.0 1.00 5.21 145.41) = 36.530% kept HB3 LYS+ 99 - QE LYS+ 102 5.556% * 3.0187% (0.68 1.0 1.00 0.63 0.42) = 3.019% kept HB3 LYS+ 99 - QE LYS+ 38 5.556% * 0.6344% (0.27 1.0 1.00 0.34 0.62) = 0.634% T QD LYS+ 106 - QE LYS+ 99 5.556% * 0.5268% (0.38 1.0 10.00 0.02 0.02) = 0.527% T QD LYS+ 99 - QE LYS+ 102 5.556% * 0.3935% (0.28 1.0 10.00 0.02 0.42) = 0.394% T QD LYS+ 106 - QE LYS+ 102 5.556% * 0.3592% (0.26 1.0 10.00 0.02 0.02) = 0.359% T QD LYS+ 99 - QE LYS+ 38 5.556% * 0.1557% (0.11 1.0 10.00 0.02 0.62) = 0.156% T QD LYS+ 106 - QE LYS+ 38 5.556% * 0.1421% (0.10 1.0 10.00 0.02 0.02) = 0.142% QG1 ILE 56 - QE LYS+ 99 5.556% * 0.1376% (0.98 1.0 1.00 0.02 0.02) = 0.138% HB ILE 89 - QE LYS+ 99 5.556% * 0.1073% (0.76 1.0 1.00 0.02 0.02) = 0.107% QG1 ILE 56 - QE LYS+ 102 5.556% * 0.0938% (0.67 1.0 1.00 0.02 0.02) = 0.094% HB ILE 89 - QE LYS+ 102 5.556% * 0.0732% (0.52 1.0 1.00 0.02 0.02) = 0.073% QG1 ILE 56 - QE LYS+ 38 5.556% * 0.0371% (0.26 1.0 1.00 0.02 0.02) = 0.037% HB2 LEU 73 - QE LYS+ 99 5.556% * 0.0312% (0.22 1.0 1.00 0.02 0.02) = 0.031% HB ILE 89 - QE LYS+ 38 5.556% * 0.0289% (0.21 1.0 1.00 0.02 0.02) = 0.029% HB2 LEU 73 - QE LYS+ 102 5.556% * 0.0213% (0.15 1.0 1.00 0.02 0.02) = 0.021% HB2 LEU 73 - QE LYS+ 38 5.556% * 0.0084% (0.06 1.0 1.00 0.02 0.02) = 0.008% Peak 1190 (1.24, 3.01, 42.52 ppm): 30 chemical-shift based assignments, quality = 0.831, support = 3.76, residual support = 119.0: * O T HG3 LYS+ 99 - QE LYS+ 99 3.333% * 72.2040% (1.00 10.0 10.00 4.58 145.41) = 72.204% kept T HG3 LYS+ 99 - QE LYS+ 102 3.333% * 11.7767% (0.68 1.0 10.00 0.48 0.42) = 11.777% kept O T HG3 LYS+ 38 - QE LYS+ 38 3.333% * 7.3108% (0.10 10.0 10.00 4.29 185.76) = 7.311% kept T HG3 LYS+ 99 - QE LYS+ 38 3.333% * 3.9721% (0.27 1.0 10.00 0.41 0.62) = 3.972% kept QG2 THR 39 - QE LYS+ 38 3.333% * 1.8973% (0.17 1.0 1.00 3.01 21.16) = 1.897% kept QG2 THR 39 - QE LYS+ 99 3.333% * 1.1878% (0.65 1.0 1.00 0.51 0.02) = 1.188% kept T HG12 ILE 89 - QE LYS+ 99 3.333% * 0.2968% (0.41 1.0 10.00 0.02 0.02) = 0.297% T HG3 LYS+ 38 - QE LYS+ 99 3.333% * 0.2710% (0.38 1.0 10.00 0.02 0.62) = 0.271% T HG12 ILE 89 - QE LYS+ 102 3.333% * 0.2024% (0.28 1.0 10.00 0.02 0.02) = 0.202% T HG3 LYS+ 38 - QE LYS+ 102 3.333% * 0.1848% (0.26 1.0 10.00 0.02 0.54) = 0.185% T HG12 ILE 89 - QE LYS+ 38 3.333% * 0.0801% (0.11 1.0 10.00 0.02 0.02) = 0.080% HG2 LYS+ 74 - QE LYS+ 99 3.333% * 0.0720% (1.00 1.0 1.00 0.02 0.02) = 0.072% HG LEU 71 - QE LYS+ 99 3.333% * 0.0716% (0.99 1.0 1.00 0.02 0.02) = 0.072% HG13 ILE 19 - QE LYS+ 99 3.333% * 0.0683% (0.95 1.0 1.00 0.02 0.02) = 0.068% HG2 LYS+ 74 - QE LYS+ 102 3.333% * 0.0491% (0.68 1.0 1.00 0.02 0.02) = 0.049% HG LEU 71 - QE LYS+ 102 3.333% * 0.0488% (0.68 1.0 1.00 0.02 0.02) = 0.049% QB ALA 91 - QE LYS+ 99 3.333% * 0.0467% (0.65 1.0 1.00 0.02 0.02) = 0.047% HG13 ILE 19 - QE LYS+ 102 3.333% * 0.0466% (0.65 1.0 1.00 0.02 2.06) = 0.047% QB ALA 91 - QE LYS+ 102 3.333% * 0.0319% (0.44 1.0 1.00 0.02 0.02) = 0.032% QG2 THR 39 - QE LYS+ 102 3.333% * 0.0319% (0.44 1.0 1.00 0.02 0.02) = 0.032% HG3 LYS+ 111 - QE LYS+ 99 3.333% * 0.0246% (0.34 1.0 1.00 0.02 0.02) = 0.025% HG2 LYS+ 74 - QE LYS+ 38 3.333% * 0.0194% (0.27 1.0 1.00 0.02 0.02) = 0.019% HG LEU 71 - QE LYS+ 38 3.333% * 0.0193% (0.27 1.0 1.00 0.02 0.02) = 0.019% HG13 ILE 19 - QE LYS+ 38 3.333% * 0.0184% (0.26 1.0 1.00 0.02 0.02) = 0.018% HG3 LYS+ 111 - QE LYS+ 102 3.333% * 0.0168% (0.23 1.0 1.00 0.02 0.02) = 0.017% QG2 ILE 56 - QE LYS+ 99 3.333% * 0.0161% (0.22 1.0 1.00 0.02 0.02) = 0.016% QB ALA 91 - QE LYS+ 38 3.333% * 0.0126% (0.17 1.0 1.00 0.02 0.02) = 0.013% QG2 ILE 56 - QE LYS+ 102 3.333% * 0.0110% (0.15 1.0 1.00 0.02 0.02) = 0.011% HG3 LYS+ 111 - QE LYS+ 38 3.333% * 0.0066% (0.09 1.0 1.00 0.02 0.02) = 0.007% QG2 ILE 56 - QE LYS+ 38 3.333% * 0.0043% (0.06 1.0 1.00 0.02 0.02) = 0.004% Peak 1193 (3.01, 3.01, 42.52 ppm): 3 diagonal assignments: * QE LYS+ 99 - QE LYS+ 99 (1.00) kept QE LYS+ 102 - QE LYS+ 102 (0.47) kept QE LYS+ 38 - QE LYS+ 38 (0.24) kept Peak 1194 (3.81, 3.81, 57.72 ppm): 2 diagonal assignments: * HA GLU- 100 - HA GLU- 100 (1.00) kept HA LYS+ 38 - HA LYS+ 38 (0.01) kept Peak 1195 (2.37, 3.81, 57.72 ppm): 12 chemical-shift based assignments, quality = 0.992, support = 4.23, residual support = 71.5: * O T HB2 GLU- 100 - HA GLU- 100 8.333% * 99.1823% (1.00 10.0 10.00 4.26 72.12) = 99.182% kept T HB2 PRO 58 - HA GLU- 100 8.333% * 0.4447% (0.45 1.0 10.00 0.02 0.02) = 0.445% HB2 GLN 116 - HA GLU- 100 8.333% * 0.0972% (0.98 1.0 1.00 0.02 0.02) = 0.097% HB3 PHE 97 - HA GLU- 100 8.333% * 0.0889% (0.90 1.0 1.00 0.02 0.02) = 0.089% T HB2 GLU- 100 - HA LYS+ 38 8.333% * 0.0599% (0.06 1.0 10.00 0.02 0.26) = 0.060% QG GLU- 79 - HA GLU- 100 8.333% * 0.0562% (0.57 1.0 1.00 0.02 0.02) = 0.056% QG GLN 32 - HA GLU- 100 8.333% * 0.0276% (0.28 1.0 1.00 0.02 0.02) = 0.028% T HB2 PRO 58 - HA LYS+ 38 8.333% * 0.0269% (0.03 1.0 10.00 0.02 0.02) = 0.027% HB2 GLN 116 - HA LYS+ 38 8.333% * 0.0059% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB3 PHE 97 - HA LYS+ 38 8.333% * 0.0054% (0.05 1.0 1.00 0.02 0.02) = 0.005% QG GLU- 79 - HA LYS+ 38 8.333% * 0.0034% (0.03 1.0 1.00 0.02 0.02) = 0.003% QG GLN 32 - HA LYS+ 38 8.333% * 0.0017% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 1196 (2.04, 3.81, 57.72 ppm): 22 chemical-shift based assignments, quality = 0.993, support = 4.23, residual support = 71.6: * O T HB3 GLU- 100 - HA GLU- 100 4.545% * 99.2716% (1.00 10.0 10.00 4.26 72.12) = 99.272% kept HB2 GLN 30 - HA GLU- 100 4.545% * 0.0984% (0.99 1.0 1.00 0.02 0.02) = 0.098% HB ILE 119 - HA GLU- 100 4.545% * 0.0984% (0.99 1.0 1.00 0.02 0.02) = 0.098% HG3 GLN 30 - HA GLU- 100 4.545% * 0.0916% (0.92 1.0 1.00 0.02 0.02) = 0.092% HB VAL 108 - HA GLU- 100 4.545% * 0.0861% (0.87 1.0 1.00 0.02 0.02) = 0.086% HB2 ARG+ 54 - HA GLU- 100 4.545% * 0.0795% (0.80 1.0 1.00 0.02 0.02) = 0.079% T HB3 GLU- 100 - HA LYS+ 38 4.545% * 0.0600% (0.06 1.0 10.00 0.02 0.26) = 0.060% HB3 PRO 68 - HA GLU- 100 4.545% * 0.0562% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB2 PRO 93 - HA GLU- 100 4.545% * 0.0483% (0.49 1.0 1.00 0.02 0.02) = 0.048% HB2 LYS+ 111 - HA GLU- 100 4.545% * 0.0276% (0.28 1.0 1.00 0.02 0.02) = 0.028% QB GLU- 15 - HA GLU- 100 4.545% * 0.0221% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB2 GLN 17 - HA GLU- 100 4.545% * 0.0221% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB ILE 119 - HA LYS+ 38 4.545% * 0.0059% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB2 GLN 30 - HA LYS+ 38 4.545% * 0.0059% (0.06 1.0 1.00 0.02 0.02) = 0.006% HG3 GLN 30 - HA LYS+ 38 4.545% * 0.0055% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB VAL 108 - HA LYS+ 38 4.545% * 0.0052% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB2 ARG+ 54 - HA LYS+ 38 4.545% * 0.0048% (0.05 1.0 1.00 0.02 0.67) = 0.005% HB3 PRO 68 - HA LYS+ 38 4.545% * 0.0034% (0.03 1.0 1.00 0.02 0.02) = 0.003% HB2 PRO 93 - HA LYS+ 38 4.545% * 0.0029% (0.03 1.0 1.00 0.02 0.02) = 0.003% HB2 LYS+ 111 - HA LYS+ 38 4.545% * 0.0017% (0.02 1.0 1.00 0.02 0.02) = 0.002% QB GLU- 15 - HA LYS+ 38 4.545% * 0.0013% (0.01 1.0 1.00 0.02 0.02) = 0.001% HB2 GLN 17 - HA LYS+ 38 4.545% * 0.0013% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 1197 (2.23, 3.81, 57.72 ppm): 18 chemical-shift based assignments, quality = 0.987, support = 4.57, residual support = 71.2: * O T HG2 GLU- 100 - HA GLU- 100 5.556% * 98.6836% (1.00 10.0 10.00 4.63 72.12) = 98.684% kept T HG2 GLU- 100 - HA LYS+ 38 5.556% * 0.8790% (0.06 1.0 10.00 0.29 0.26) = 0.879% HB3 ASP- 76 - HA GLU- 100 5.556% * 0.0978% (0.99 1.0 1.00 0.02 0.02) = 0.098% HB2 ASP- 105 - HA GLU- 100 5.556% * 0.0856% (0.87 1.0 1.00 0.02 0.02) = 0.086% HB2 MET 96 - HA GLU- 100 5.556% * 0.0717% (0.73 1.0 1.00 0.02 0.02) = 0.072% HG3 MET 92 - HA GLU- 100 5.556% * 0.0480% (0.49 1.0 1.00 0.02 0.02) = 0.048% HB2 GLU- 29 - HA GLU- 100 5.556% * 0.0370% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB VAL 70 - HA GLU- 100 5.556% * 0.0305% (0.31 1.0 1.00 0.02 0.02) = 0.030% QG GLN 17 - HA GLU- 100 5.556% * 0.0246% (0.25 1.0 1.00 0.02 0.02) = 0.025% HB2 GLU- 25 - HA GLU- 100 5.556% * 0.0173% (0.18 1.0 1.00 0.02 0.02) = 0.017% HB3 ASP- 76 - HA LYS+ 38 5.556% * 0.0059% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB2 ASP- 105 - HA LYS+ 38 5.556% * 0.0052% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB2 MET 96 - HA LYS+ 38 5.556% * 0.0043% (0.04 1.0 1.00 0.02 0.02) = 0.004% HG3 MET 92 - HA LYS+ 38 5.556% * 0.0029% (0.03 1.0 1.00 0.02 0.02) = 0.003% HB2 GLU- 29 - HA LYS+ 38 5.556% * 0.0022% (0.02 1.0 1.00 0.02 0.02) = 0.002% HB VAL 70 - HA LYS+ 38 5.556% * 0.0018% (0.02 1.0 1.00 0.02 0.02) = 0.002% QG GLN 17 - HA LYS+ 38 5.556% * 0.0015% (0.02 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 25 - HA LYS+ 38 5.556% * 0.0010% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 1198 (3.81, 2.37, 29.04 ppm): 5 chemical-shift based assignments, quality = 0.987, support = 4.21, residual support = 71.2: * O T HA GLU- 100 - HB2 GLU- 100 20.000% * 98.6741% (1.00 10.0 10.00 4.26 72.12) = 98.674% kept T HD2 PRO 58 - HB2 GLU- 100 20.000% * 0.9672% (0.98 1.0 10.00 0.02 0.02) = 0.967% T HA LYS+ 38 - HB2 GLU- 100 20.000% * 0.2197% (0.22 1.0 10.00 0.02 0.26) = 0.220% HA VAL 83 - HB2 GLU- 100 20.000% * 0.0985% (1.00 1.0 1.00 0.02 0.02) = 0.098% HB2 CYS 53 - HB2 GLU- 100 20.000% * 0.0406% (0.41 1.0 1.00 0.02 0.02) = 0.041% Peak 1199 (2.37, 2.37, 29.04 ppm): 1 diagonal assignment: * HB2 GLU- 100 - HB2 GLU- 100 (1.00) kept Peak 1200 (2.04, 2.37, 29.04 ppm): 11 chemical-shift based assignments, quality = 0.994, support = 1.99, residual support = 71.7: * O T HB3 GLU- 100 - HB2 GLU- 100 9.091% * 99.3690% (1.00 10.0 10.00 2.00 72.12) = 99.369% kept HB2 GLN 30 - HB2 GLU- 100 9.091% * 0.0985% (0.99 1.0 1.00 0.02 0.02) = 0.098% HB ILE 119 - HB2 GLU- 100 9.091% * 0.0985% (0.99 1.0 1.00 0.02 0.02) = 0.098% HG3 GLN 30 - HB2 GLU- 100 9.091% * 0.0917% (0.92 1.0 1.00 0.02 0.02) = 0.092% HB VAL 108 - HB2 GLU- 100 9.091% * 0.0862% (0.87 1.0 1.00 0.02 0.02) = 0.086% HB2 ARG+ 54 - HB2 GLU- 100 9.091% * 0.0796% (0.80 1.0 1.00 0.02 0.02) = 0.080% HB3 PRO 68 - HB2 GLU- 100 9.091% * 0.0563% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB2 PRO 93 - HB2 GLU- 100 9.091% * 0.0484% (0.49 1.0 1.00 0.02 0.02) = 0.048% HB2 LYS+ 111 - HB2 GLU- 100 9.091% * 0.0276% (0.28 1.0 1.00 0.02 0.02) = 0.028% QB GLU- 15 - HB2 GLU- 100 9.091% * 0.0221% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB2 GLN 17 - HB2 GLU- 100 9.091% * 0.0221% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 1201 (2.23, 2.37, 29.04 ppm): 9 chemical-shift based assignments, quality = 0.996, support = 3.15, residual support = 71.8: * O T HG2 GLU- 100 - HB2 GLU- 100 11.111% * 99.5837% (1.00 10.0 10.00 3.16 72.12) = 99.584% kept HB3 ASP- 76 - HB2 GLU- 100 11.111% * 0.0987% (0.99 1.0 1.00 0.02 0.02) = 0.099% HB2 ASP- 105 - HB2 GLU- 100 11.111% * 0.0864% (0.87 1.0 1.00 0.02 0.02) = 0.086% HB2 MET 96 - HB2 GLU- 100 11.111% * 0.0723% (0.73 1.0 1.00 0.02 0.02) = 0.072% HG3 MET 92 - HB2 GLU- 100 11.111% * 0.0485% (0.49 1.0 1.00 0.02 0.02) = 0.048% HB2 GLU- 29 - HB2 GLU- 100 11.111% * 0.0374% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB VAL 70 - HB2 GLU- 100 11.111% * 0.0307% (0.31 1.0 1.00 0.02 0.02) = 0.031% QG GLN 17 - HB2 GLU- 100 11.111% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.025% HB2 GLU- 25 - HB2 GLU- 100 11.111% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 1202 (3.81, 2.04, 29.04 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 4.24, residual support = 71.8: * O T HA GLU- 100 - HB3 GLU- 100 20.000% * 99.5406% (1.00 10.0 10.00 4.26 72.12) = 99.541% kept T HA LYS+ 38 - HB3 GLU- 100 20.000% * 0.2216% (0.22 1.0 10.00 0.02 0.26) = 0.222% HA VAL 83 - HB3 GLU- 100 20.000% * 0.0993% (1.00 1.0 1.00 0.02 0.02) = 0.099% HD2 PRO 58 - HB3 GLU- 100 20.000% * 0.0976% (0.98 1.0 1.00 0.02 0.02) = 0.098% HB2 CYS 53 - HB3 GLU- 100 20.000% * 0.0409% (0.41 1.0 1.00 0.02 0.02) = 0.041% Peak 1203 (2.37, 2.04, 29.04 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 1.99, residual support = 71.9: * O T HB2 GLU- 100 - HB3 GLU- 100 16.667% * 99.6840% (1.00 10.0 10.00 2.00 72.12) = 99.684% kept HB2 GLN 116 - HB3 GLU- 100 16.667% * 0.0977% (0.98 1.0 1.00 0.02 0.02) = 0.098% HB3 PHE 97 - HB3 GLU- 100 16.667% * 0.0894% (0.90 1.0 1.00 0.02 0.02) = 0.089% QG GLU- 79 - HB3 GLU- 100 16.667% * 0.0564% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB2 PRO 58 - HB3 GLU- 100 16.667% * 0.0447% (0.45 1.0 1.00 0.02 0.02) = 0.045% QG GLN 32 - HB3 GLU- 100 16.667% * 0.0277% (0.28 1.0 1.00 0.02 0.02) = 0.028% Peak 1204 (2.04, 2.04, 29.04 ppm): 1 diagonal assignment: * HB3 GLU- 100 - HB3 GLU- 100 (1.00) kept Peak 1205 (2.23, 2.04, 29.04 ppm): 9 chemical-shift based assignments, quality = 0.991, support = 3.13, residual support = 71.5: * O T HG2 GLU- 100 - HB3 GLU- 100 11.111% * 99.0882% (1.00 10.0 10.00 3.16 72.12) = 99.088% kept T HB VAL 70 - HB3 GLU- 100 11.111% * 0.3058% (0.31 1.0 10.00 0.02 0.02) = 0.306% T QG GLN 17 - HB3 GLU- 100 11.111% * 0.2471% (0.25 1.0 10.00 0.02 0.02) = 0.247% HB3 ASP- 76 - HB3 GLU- 100 11.111% * 0.0982% (0.99 1.0 1.00 0.02 0.02) = 0.098% HB2 ASP- 105 - HB3 GLU- 100 11.111% * 0.0860% (0.87 1.0 1.00 0.02 0.02) = 0.086% HB2 MET 96 - HB3 GLU- 100 11.111% * 0.0720% (0.73 1.0 1.00 0.02 0.02) = 0.072% HG3 MET 92 - HB3 GLU- 100 11.111% * 0.0482% (0.49 1.0 1.00 0.02 0.02) = 0.048% HB2 GLU- 29 - HB3 GLU- 100 11.111% * 0.0372% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB2 GLU- 25 - HB3 GLU- 100 11.111% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 1206 (3.81, 2.23, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 4.61, residual support = 71.8: * O T HA GLU- 100 - HG2 GLU- 100 20.000% * 99.5406% (1.00 10.0 10.00 4.63 72.12) = 99.541% kept T HA LYS+ 38 - HG2 GLU- 100 20.000% * 0.2216% (0.22 1.0 10.00 0.02 0.26) = 0.222% HA VAL 83 - HG2 GLU- 100 20.000% * 0.0993% (1.00 1.0 1.00 0.02 0.02) = 0.099% HD2 PRO 58 - HG2 GLU- 100 20.000% * 0.0976% (0.98 1.0 1.00 0.02 0.02) = 0.098% HB2 CYS 53 - HG2 GLU- 100 20.000% * 0.0409% (0.41 1.0 1.00 0.02 0.02) = 0.041% Peak 1207 (2.37, 2.23, 38.95 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 3.15, residual support = 71.9: * O T HB2 GLU- 100 - HG2 GLU- 100 16.667% * 99.6840% (1.00 10.0 10.00 3.16 72.12) = 99.684% kept HB2 GLN 116 - HG2 GLU- 100 16.667% * 0.0977% (0.98 1.0 1.00 0.02 0.02) = 0.098% HB3 PHE 97 - HG2 GLU- 100 16.667% * 0.0894% (0.90 1.0 1.00 0.02 0.02) = 0.089% QG GLU- 79 - HG2 GLU- 100 16.667% * 0.0564% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB2 PRO 58 - HG2 GLU- 100 16.667% * 0.0447% (0.45 1.0 1.00 0.02 0.02) = 0.045% QG GLN 32 - HG2 GLU- 100 16.667% * 0.0277% (0.28 1.0 1.00 0.02 0.02) = 0.028% Peak 1208 (2.04, 2.23, 38.95 ppm): 11 chemical-shift based assignments, quality = 0.985, support = 3.11, residual support = 71.0: * O T HB3 GLU- 100 - HG2 GLU- 100 9.091% * 98.4783% (1.00 10.0 10.00 3.16 72.12) = 98.478% kept T HB3 PRO 68 - HG2 GLU- 100 9.091% * 0.5575% (0.57 1.0 10.00 0.02 0.02) = 0.558% T HB2 GLN 17 - HG2 GLU- 100 9.091% * 0.2192% (0.22 1.0 10.00 0.02 0.02) = 0.219% T QB GLU- 15 - HG2 GLU- 100 9.091% * 0.2192% (0.22 1.0 10.00 0.02 0.02) = 0.219% HB ILE 119 - HG2 GLU- 100 9.091% * 0.0976% (0.99 1.0 1.00 0.02 0.02) = 0.098% HB2 GLN 30 - HG2 GLU- 100 9.091% * 0.0976% (0.99 1.0 1.00 0.02 0.02) = 0.098% HG3 GLN 30 - HG2 GLU- 100 9.091% * 0.0909% (0.92 1.0 1.00 0.02 0.02) = 0.091% HB VAL 108 - HG2 GLU- 100 9.091% * 0.0854% (0.87 1.0 1.00 0.02 0.02) = 0.085% HB2 ARG+ 54 - HG2 GLU- 100 9.091% * 0.0789% (0.80 1.0 1.00 0.02 0.02) = 0.079% HB2 PRO 93 - HG2 GLU- 100 9.091% * 0.0479% (0.49 1.0 1.00 0.02 0.02) = 0.048% HB2 LYS+ 111 - HG2 GLU- 100 9.091% * 0.0274% (0.28 1.0 1.00 0.02 0.02) = 0.027% Peak 1209 (2.23, 2.23, 38.95 ppm): 1 diagonal assignment: * HG2 GLU- 100 - HG2 GLU- 100 (1.00) kept Peak 1210 (4.14, 4.14, 45.70 ppm): 1 diagonal assignment: * HA1 GLY 101 - HA1 GLY 101 (1.00) kept Peak 1211 (3.52, 4.14, 45.70 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 15.0: * O T HA2 GLY 101 - HA1 GLY 101 50.000% * 99.9625% (1.00 10.0 10.00 2.00 15.03) = 99.962% kept HA LEU 63 - HA1 GLY 101 50.000% * 0.0375% (0.38 1.0 1.00 0.02 0.02) = 0.038% Peak 1212 (4.14, 3.52, 45.70 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 1.99, residual support = 15.0: * O T HA1 GLY 101 - HA2 GLY 101 12.500% * 99.5312% (1.00 10.0 10.00 2.00 15.03) = 99.531% kept HA GLU- 114 - HA2 GLY 101 12.500% * 0.0961% (0.97 1.0 1.00 0.02 0.02) = 0.096% HA ALA 34 - HA2 GLY 101 12.500% * 0.0942% (0.95 1.0 1.00 0.02 0.02) = 0.094% HA LEU 115 - HA2 GLY 101 12.500% * 0.0831% (0.84 1.0 1.00 0.02 0.02) = 0.083% HA ASN 28 - HA2 GLY 101 12.500% * 0.0797% (0.80 1.0 1.00 0.02 0.02) = 0.080% HA THR 26 - HA2 GLY 101 12.500% * 0.0684% (0.69 1.0 1.00 0.02 0.02) = 0.068% HA ARG+ 54 - HA2 GLY 101 12.500% * 0.0277% (0.28 1.0 1.00 0.02 0.02) = 0.028% HA ALA 124 - HA2 GLY 101 12.500% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 1213 (3.52, 3.52, 45.70 ppm): 1 diagonal assignment: * HA2 GLY 101 - HA2 GLY 101 (1.00) kept Peak 1214 (4.60, 4.60, 54.68 ppm): 1 diagonal assignment: * HA LYS+ 102 - HA LYS+ 102 (1.00) kept Peak 1215 (1.81, 4.60, 54.68 ppm): 10 chemical-shift based assignments, quality = 0.933, support = 6.21, residual support = 121.1: * O T QB LYS+ 102 - HA LYS+ 102 10.000% * 90.2296% (1.00 10.0 10.00 6.31 131.86) = 90.230% kept HG12 ILE 103 - HA LYS+ 102 10.000% * 8.9387% (0.34 1.0 1.00 5.81 24.34) = 8.939% kept T HB VAL 41 - HA LYS+ 102 10.000% * 0.4392% (0.49 1.0 10.00 0.02 0.02) = 0.439% QB LYS+ 65 - HA LYS+ 102 10.000% * 0.0884% (0.98 1.0 1.00 0.02 0.02) = 0.088% HB2 LEU 71 - HA LYS+ 102 10.000% * 0.0871% (0.97 1.0 1.00 0.02 0.02) = 0.087% HG2 PRO 93 - HA LYS+ 102 10.000% * 0.0833% (0.92 1.0 1.00 0.02 0.02) = 0.083% QB LYS+ 66 - HA LYS+ 102 10.000% * 0.0620% (0.69 1.0 1.00 0.02 0.02) = 0.062% HB3 GLN 17 - HA LYS+ 102 10.000% * 0.0439% (0.49 1.0 1.00 0.02 0.02) = 0.044% HG LEU 123 - HA LYS+ 102 10.000% * 0.0139% (0.15 1.0 1.00 0.02 0.02) = 0.014% HB3 PRO 52 - HA LYS+ 102 10.000% * 0.0139% (0.15 1.0 1.00 0.02 0.02) = 0.014% Peak 1216 (1.45, 4.60, 54.68 ppm): 13 chemical-shift based assignments, quality = 0.993, support = 5.7, residual support = 131.0: * O T HG2 LYS+ 102 - HA LYS+ 102 7.692% * 99.3298% (1.00 10.0 10.00 5.74 131.86) = 99.330% kept HG LEU 73 - HA LYS+ 102 7.692% * 0.0974% (0.98 1.0 1.00 0.02 0.02) = 0.097% QG LYS+ 66 - HA LYS+ 102 7.692% * 0.0862% (0.87 1.0 1.00 0.02 0.02) = 0.086% HG LEU 40 - HA LYS+ 102 7.692% * 0.0795% (0.80 1.0 1.00 0.02 0.02) = 0.080% HB3 LEU 115 - HA LYS+ 102 7.692% * 0.0795% (0.80 1.0 1.00 0.02 0.02) = 0.080% HB3 LEU 67 - HA LYS+ 102 7.692% * 0.0682% (0.69 1.0 1.00 0.02 0.02) = 0.068% HG LEU 67 - HA LYS+ 102 7.692% * 0.0682% (0.69 1.0 1.00 0.02 0.02) = 0.068% QB ALA 61 - HA LYS+ 102 7.692% * 0.0523% (0.53 1.0 1.00 0.02 0.02) = 0.052% HG LEU 80 - HA LYS+ 102 7.692% * 0.0339% (0.34 1.0 1.00 0.02 0.02) = 0.034% QB ALA 110 - HA LYS+ 102 7.692% * 0.0307% (0.31 1.0 1.00 0.02 0.02) = 0.031% HG12 ILE 19 - HA LYS+ 102 7.692% * 0.0248% (0.25 1.0 1.00 0.02 2.06) = 0.025% QB ALA 120 - HA LYS+ 102 7.692% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.025% HG LEU 115 - HA LYS+ 102 7.692% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 1217 (1.38, 4.60, 54.68 ppm): 14 chemical-shift based assignments, quality = 0.967, support = 4.87, residual support = 127.5: * O T HG3 LYS+ 102 - HA LYS+ 102 7.143% * 96.7067% (1.00 10.0 10.00 5.04 131.86) = 96.707% kept T HG3 LYS+ 65 - HA LYS+ 102 7.143% * 0.9479% (0.98 1.0 10.00 0.02 0.02) = 0.948% T HG3 LYS+ 106 - HA LYS+ 102 7.143% * 0.9148% (0.95 1.0 10.00 0.02 0.02) = 0.915% T HG3 LYS+ 33 - HA LYS+ 102 7.143% * 0.9148% (0.95 1.0 10.00 0.02 0.02) = 0.915% HB3 LEU 73 - HA LYS+ 102 7.143% * 0.0965% (1.00 1.0 1.00 0.02 0.02) = 0.096% HB2 LYS+ 112 - HA LYS+ 102 7.143% * 0.0959% (0.99 1.0 1.00 0.02 0.02) = 0.096% HB VAL 42 - HA LYS+ 102 7.143% * 0.0948% (0.98 1.0 1.00 0.02 0.02) = 0.095% QB ALA 12 - HA LYS+ 102 7.143% * 0.0587% (0.61 1.0 1.00 0.02 0.02) = 0.059% HB3 PRO 93 - HA LYS+ 102 7.143% * 0.0398% (0.41 1.0 1.00 0.02 0.02) = 0.040% QB ALA 84 - HA LYS+ 102 7.143% * 0.0363% (0.38 1.0 1.00 0.02 0.02) = 0.036% QB LEU 98 - HA LYS+ 102 7.143% * 0.0330% (0.34 1.0 1.00 0.02 0.02) = 0.033% HG LEU 98 - HA LYS+ 102 7.143% * 0.0269% (0.28 1.0 1.00 0.02 0.02) = 0.027% QB ALA 124 - HA LYS+ 102 7.143% * 0.0191% (0.20 1.0 1.00 0.02 0.02) = 0.019% HB3 LYS+ 74 - HA LYS+ 102 7.143% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1218 (1.68, 4.60, 54.68 ppm): 12 chemical-shift based assignments, quality = 0.981, support = 4.9, residual support = 128.1: * T QD LYS+ 102 - HA LYS+ 102 8.333% * 97.1315% (1.00 10.00 5.04 131.86) = 97.131% kept QD LYS+ 38 - HA LYS+ 102 8.333% * 1.2151% (0.80 1.00 0.31 0.54) = 1.215% kept T HD2 LYS+ 111 - HA LYS+ 102 8.333% * 0.6672% (0.69 10.00 0.02 0.02) = 0.667% T QD LYS+ 65 - HA LYS+ 102 8.333% * 0.5499% (0.57 10.00 0.02 0.02) = 0.550% HG3 PRO 93 - HA LYS+ 102 8.333% * 0.0919% (0.95 1.00 0.02 0.02) = 0.092% HB2 LEU 123 - HA LYS+ 102 8.333% * 0.0897% (0.92 1.00 0.02 0.02) = 0.090% HB VAL 83 - HA LYS+ 102 8.333% * 0.0628% (0.65 1.00 0.02 0.02) = 0.063% HB3 MET 92 - HA LYS+ 102 8.333% * 0.0550% (0.57 1.00 0.02 0.02) = 0.055% HB2 LYS+ 121 - HA LYS+ 102 8.333% * 0.0511% (0.53 1.00 0.02 0.02) = 0.051% HB2 LEU 73 - HA LYS+ 102 8.333% * 0.0399% (0.41 1.00 0.02 0.02) = 0.040% QD LYS+ 106 - HA LYS+ 102 8.333% * 0.0242% (0.25 1.00 0.02 0.02) = 0.024% QD LYS+ 99 - HA LYS+ 102 8.333% * 0.0216% (0.22 1.00 0.02 0.42) = 0.022% Peak 1219 (3.02, 4.60, 54.68 ppm): 3 chemical-shift based assignments, quality = 0.951, support = 3.92, residual support = 97.3: * T QE LYS+ 102 - HA LYS+ 102 33.333% * 73.6923% (1.00 10.00 5.16 131.86) = 73.692% kept T QE LYS+ 38 - HA LYS+ 102 33.333% * 13.9801% (0.92 10.00 0.41 0.54) = 13.980% kept T QE LYS+ 99 - HA LYS+ 102 33.333% * 12.3275% (0.69 10.00 0.49 0.42) = 12.328% kept Peak 1220 (4.60, 1.81, 34.65 ppm): 12 chemical-shift based assignments, quality = 0.992, support = 6.26, residual support = 130.8: * O T HA LYS+ 102 - QB LYS+ 102 8.333% * 99.1785% (1.00 10.0 10.00 6.31 131.86) = 99.178% kept T HA LYS+ 102 - HB VAL 41 8.333% * 0.4456% (0.45 1.0 10.00 0.02 0.02) = 0.446% HA CYS 21 - QB LYS+ 102 8.333% * 0.0828% (0.84 1.0 1.00 0.02 0.02) = 0.083% HA TRP 49 - QB LYS+ 102 8.333% * 0.0642% (0.65 1.0 1.00 0.02 0.02) = 0.064% HA1 GLY 109 - QB LYS+ 102 8.333% * 0.0483% (0.49 1.0 1.00 0.02 0.02) = 0.048% HA CYS 50 - QB LYS+ 102 8.333% * 0.0445% (0.45 1.0 1.00 0.02 0.02) = 0.044% HA CYS 21 - HB VAL 41 8.333% * 0.0372% (0.38 1.0 1.00 0.02 0.13) = 0.037% HA TRP 49 - HB VAL 41 8.333% * 0.0288% (0.29 1.0 1.00 0.02 0.02) = 0.029% HA1 GLY 109 - HB VAL 41 8.333% * 0.0217% (0.22 1.0 1.00 0.02 0.02) = 0.022% HA CYS 50 - HB VAL 41 8.333% * 0.0200% (0.20 1.0 1.00 0.02 0.02) = 0.020% HA ALA 20 - QB LYS+ 102 8.333% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.020% HA ALA 20 - HB VAL 41 8.333% * 0.0088% (0.09 1.0 1.00 0.02 0.02) = 0.009% Peak 1221 (1.81, 1.81, 34.65 ppm): 2 diagonal assignments: * QB LYS+ 102 - QB LYS+ 102 (1.00) kept HB VAL 41 - HB VAL 41 (0.22) kept Peak 1222 (1.45, 1.81, 34.65 ppm): 26 chemical-shift based assignments, quality = 0.93, support = 5.0, residual support = 120.5: * O T HG2 LYS+ 102 - QB LYS+ 102 3.846% * 90.8935% (1.00 10.0 10.00 5.28 131.86) = 90.893% kept HG LEU 40 - HB VAL 41 3.846% * 5.7865% (0.36 1.0 1.00 3.54 11.62) = 5.786% kept T QG LYS+ 66 - QB LYS+ 102 3.846% * 0.7884% (0.87 1.0 10.00 0.02 0.02) = 0.788% T HG LEU 67 - QB LYS+ 102 3.846% * 0.6244% (0.69 1.0 10.00 0.02 0.02) = 0.624% T HG2 LYS+ 102 - HB VAL 41 3.846% * 0.4084% (0.45 1.0 10.00 0.02 0.02) = 0.408% T QG LYS+ 66 - HB VAL 41 3.846% * 0.3543% (0.39 1.0 10.00 0.02 0.37) = 0.354% T HG LEU 67 - HB VAL 41 3.846% * 0.2805% (0.31 1.0 10.00 0.02 0.02) = 0.281% HB3 LEU 67 - HB VAL 41 3.846% * 0.2407% (0.31 1.0 1.00 0.17 0.02) = 0.241% HG LEU 73 - QB LYS+ 102 3.846% * 0.0891% (0.98 1.0 1.00 0.02 0.02) = 0.089% HB3 LEU 115 - QB LYS+ 102 3.846% * 0.0728% (0.80 1.0 1.00 0.02 0.02) = 0.073% HG LEU 40 - QB LYS+ 102 3.846% * 0.0728% (0.80 1.0 1.00 0.02 0.02) = 0.073% HB3 LEU 67 - QB LYS+ 102 3.846% * 0.0624% (0.69 1.0 1.00 0.02 0.02) = 0.062% QB ALA 61 - QB LYS+ 102 3.846% * 0.0478% (0.53 1.0 1.00 0.02 0.02) = 0.048% HG LEU 73 - HB VAL 41 3.846% * 0.0400% (0.44 1.0 1.00 0.02 0.02) = 0.040% HB3 LEU 115 - HB VAL 41 3.846% * 0.0327% (0.36 1.0 1.00 0.02 0.02) = 0.033% HG LEU 80 - QB LYS+ 102 3.846% * 0.0310% (0.34 1.0 1.00 0.02 0.02) = 0.031% QB ALA 110 - QB LYS+ 102 3.846% * 0.0281% (0.31 1.0 1.00 0.02 0.02) = 0.028% HG12 ILE 19 - QB LYS+ 102 3.846% * 0.0227% (0.25 1.0 1.00 0.02 2.06) = 0.023% QB ALA 120 - QB LYS+ 102 3.846% * 0.0227% (0.25 1.0 1.00 0.02 0.02) = 0.023% HG LEU 115 - QB LYS+ 102 3.846% * 0.0227% (0.25 1.0 1.00 0.02 0.02) = 0.023% QB ALA 61 - HB VAL 41 3.846% * 0.0215% (0.24 1.0 1.00 0.02 0.71) = 0.021% HG LEU 80 - HB VAL 41 3.846% * 0.0139% (0.15 1.0 1.00 0.02 0.02) = 0.014% QB ALA 110 - HB VAL 41 3.846% * 0.0126% (0.14 1.0 1.00 0.02 0.02) = 0.013% HG12 ILE 19 - HB VAL 41 3.846% * 0.0102% (0.11 1.0 1.00 0.02 0.02) = 0.010% QB ALA 120 - HB VAL 41 3.846% * 0.0102% (0.11 1.0 1.00 0.02 0.02) = 0.010% HG LEU 115 - HB VAL 41 3.846% * 0.0102% (0.11 1.0 1.00 0.02 0.02) = 0.010% Peak 1223 (1.38, 1.81, 34.65 ppm): 28 chemical-shift based assignments, quality = 0.729, support = 3.95, residual support = 84.8: * O T HG3 LYS+ 102 - QB LYS+ 102 3.571% * 59.1608% (1.00 10.0 10.00 4.70 131.86) = 59.161% kept T HB VAL 42 - HB VAL 41 3.571% * 26.0563% (0.44 1.0 10.00 3.89 21.06) = 26.056% kept T QB LEU 98 - HB VAL 41 3.571% * 8.3699% (0.15 1.0 10.00 1.85 15.64) = 8.370% kept T HG3 LYS+ 65 - HB VAL 41 3.571% * 2.2360% (0.44 1.0 10.00 0.17 0.02) = 2.236% kept T HB2 LYS+ 112 - QB LYS+ 102 3.571% * 0.5864% (0.99 1.0 10.00 0.02 0.02) = 0.586% T HG3 LYS+ 65 - QB LYS+ 102 3.571% * 0.5799% (0.98 1.0 10.00 0.02 0.02) = 0.580% T HB VAL 42 - QB LYS+ 102 3.571% * 0.5799% (0.98 1.0 10.00 0.02 0.02) = 0.580% T HG3 LYS+ 106 - QB LYS+ 102 3.571% * 0.5596% (0.95 1.0 10.00 0.02 0.02) = 0.560% T HG3 LYS+ 33 - QB LYS+ 102 3.571% * 0.5596% (0.95 1.0 10.00 0.02 0.02) = 0.560% T HG3 LYS+ 102 - HB VAL 41 3.571% * 0.2658% (0.45 1.0 10.00 0.02 0.02) = 0.266% T HB2 LYS+ 112 - HB VAL 41 3.571% * 0.2635% (0.45 1.0 10.00 0.02 0.02) = 0.263% T HG3 LYS+ 106 - HB VAL 41 3.571% * 0.2515% (0.43 1.0 10.00 0.02 0.64) = 0.251% T HG3 LYS+ 33 - HB VAL 41 3.571% * 0.2515% (0.43 1.0 10.00 0.02 0.02) = 0.251% HB3 LEU 73 - QB LYS+ 102 3.571% * 0.0590% (1.00 1.0 1.00 0.02 0.02) = 0.059% QB ALA 12 - QB LYS+ 102 3.571% * 0.0359% (0.61 1.0 1.00 0.02 0.02) = 0.036% HB3 LEU 73 - HB VAL 41 3.571% * 0.0265% (0.45 1.0 1.00 0.02 0.02) = 0.027% HB3 PRO 93 - QB LYS+ 102 3.571% * 0.0243% (0.41 1.0 1.00 0.02 0.02) = 0.024% QB ALA 84 - QB LYS+ 102 3.571% * 0.0222% (0.38 1.0 1.00 0.02 0.02) = 0.022% QB LEU 98 - QB LYS+ 102 3.571% * 0.0202% (0.34 1.0 1.00 0.02 0.02) = 0.020% HG LEU 98 - QB LYS+ 102 3.571% * 0.0164% (0.28 1.0 1.00 0.02 0.02) = 0.016% QB ALA 12 - HB VAL 41 3.571% * 0.0161% (0.27 1.0 1.00 0.02 0.02) = 0.016% QB ALA 124 - QB LYS+ 102 3.571% * 0.0117% (0.20 1.0 1.00 0.02 0.02) = 0.012% HB3 PRO 93 - HB VAL 41 3.571% * 0.0109% (0.18 1.0 1.00 0.02 0.02) = 0.011% QB ALA 84 - HB VAL 41 3.571% * 0.0100% (0.17 1.0 1.00 0.02 0.02) = 0.010% HB3 LYS+ 74 - QB LYS+ 102 3.571% * 0.0091% (0.15 1.0 1.00 0.02 0.02) = 0.009% HG LEU 98 - HB VAL 41 3.571% * 0.0074% (0.12 1.0 1.00 0.02 15.64) = 0.007% QB ALA 124 - HB VAL 41 3.571% * 0.0053% (0.09 1.0 1.00 0.02 0.02) = 0.005% HB3 LYS+ 74 - HB VAL 41 3.571% * 0.0041% (0.07 1.0 1.00 0.02 0.02) = 0.004% Peak 1224 (1.68, 1.81, 34.65 ppm): 24 chemical-shift based assignments, quality = 0.934, support = 4.37, residual support = 122.5: * O T QD LYS+ 102 - QB LYS+ 102 4.167% * 92.9258% (1.00 10.0 10.00 4.70 131.86) = 92.926% kept T QD LYS+ 65 - HB VAL 41 4.167% * 2.0286% (0.25 1.0 10.00 0.17 0.02) = 2.029% kept T HG3 PRO 93 - QB LYS+ 102 4.167% * 0.8790% (0.95 1.0 10.00 0.02 0.02) = 0.879% T QD LYS+ 38 - QB LYS+ 102 4.167% * 0.7441% (0.80 1.0 10.00 0.02 0.54) = 0.744% T HD2 LYS+ 111 - QB LYS+ 102 4.167% * 0.6383% (0.69 1.0 10.00 0.02 0.02) = 0.638% T QD LYS+ 65 - QB LYS+ 102 4.167% * 0.5261% (0.57 1.0 10.00 0.02 0.02) = 0.526% T QD LYS+ 102 - HB VAL 41 4.167% * 0.4175% (0.45 1.0 10.00 0.02 0.02) = 0.418% T HG3 PRO 93 - HB VAL 41 4.167% * 0.3950% (0.43 1.0 10.00 0.02 0.02) = 0.395% T HB2 LEU 123 - HB VAL 41 4.167% * 0.3854% (0.41 1.0 10.00 0.02 0.50) = 0.385% T QD LYS+ 38 - HB VAL 41 4.167% * 0.3343% (0.36 1.0 10.00 0.02 0.02) = 0.334% T HD2 LYS+ 111 - HB VAL 41 4.167% * 0.2868% (0.31 1.0 10.00 0.02 0.02) = 0.287% HB2 LEU 123 - QB LYS+ 102 4.167% * 0.0858% (0.92 1.0 1.00 0.02 0.02) = 0.086% HB VAL 83 - QB LYS+ 102 4.167% * 0.0601% (0.65 1.0 1.00 0.02 0.02) = 0.060% HB3 MET 92 - QB LYS+ 102 4.167% * 0.0526% (0.57 1.0 1.00 0.02 0.02) = 0.053% HB2 LYS+ 121 - QB LYS+ 102 4.167% * 0.0489% (0.53 1.0 1.00 0.02 0.02) = 0.049% HB2 LEU 73 - QB LYS+ 102 4.167% * 0.0382% (0.41 1.0 1.00 0.02 0.02) = 0.038% HB VAL 83 - HB VAL 41 4.167% * 0.0270% (0.29 1.0 1.00 0.02 0.02) = 0.027% HB3 MET 92 - HB VAL 41 4.167% * 0.0236% (0.25 1.0 1.00 0.02 0.02) = 0.024% QD LYS+ 106 - QB LYS+ 102 4.167% * 0.0232% (0.25 1.0 1.00 0.02 0.02) = 0.023% HB2 LYS+ 121 - HB VAL 41 4.167% * 0.0220% (0.24 1.0 1.00 0.02 0.02) = 0.022% QD LYS+ 99 - QB LYS+ 102 4.167% * 0.0207% (0.22 1.0 1.00 0.02 0.42) = 0.021% HB2 LEU 73 - HB VAL 41 4.167% * 0.0172% (0.18 1.0 1.00 0.02 0.02) = 0.017% QD LYS+ 106 - HB VAL 41 4.167% * 0.0104% (0.11 1.0 1.00 0.02 0.64) = 0.010% QD LYS+ 99 - HB VAL 41 4.167% * 0.0093% (0.10 1.0 1.00 0.02 0.02) = 0.009% Peak 1225 (3.02, 1.81, 34.65 ppm): 6 chemical-shift based assignments, quality = 0.873, support = 3.22, residual support = 83.0: * T QE LYS+ 102 - QB LYS+ 102 16.667% * 62.8491% (1.00 10.00 4.82 131.86) = 62.849% kept T QE LYS+ 99 - QB LYS+ 102 16.667% * 13.1649% (0.69 10.00 0.61 0.42) = 13.165% kept T QE LYS+ 38 - QB LYS+ 102 16.667% * 11.9924% (0.92 10.00 0.41 0.54) = 11.992% kept T QE LYS+ 99 - HB VAL 41 16.667% * 6.8554% (0.31 10.00 0.71 0.02) = 6.855% kept T QE LYS+ 102 - HB VAL 41 16.667% * 2.6967% (0.45 10.00 0.19 0.02) = 2.697% kept T QE LYS+ 38 - HB VAL 41 16.667% * 2.4416% (0.41 10.00 0.19 0.02) = 2.442% kept Peak 1226 (4.60, 1.45, 25.01 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 5.72, residual support = 131.5: * O T HA LYS+ 102 - HG2 LYS+ 102 16.667% * 99.7392% (1.00 10.0 10.00 5.74 131.86) = 99.739% kept HA CYS 21 - HG2 LYS+ 102 16.667% * 0.0833% (0.84 1.0 1.00 0.02 0.02) = 0.083% HA TRP 49 - HG2 LYS+ 102 16.667% * 0.0645% (0.65 1.0 1.00 0.02 0.02) = 0.065% HA1 GLY 109 - HG2 LYS+ 102 16.667% * 0.0485% (0.49 1.0 1.00 0.02 0.02) = 0.049% HA CYS 50 - HG2 LYS+ 102 16.667% * 0.0447% (0.45 1.0 1.00 0.02 0.02) = 0.045% HA ALA 20 - HG2 LYS+ 102 16.667% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 1227 (1.81, 1.45, 25.01 ppm): 10 chemical-shift based assignments, quality = 0.943, support = 5.13, residual support = 123.0: * O T QB LYS+ 102 - HG2 LYS+ 102 10.000% * 92.0899% (1.00 10.0 10.00 5.28 131.86) = 92.090% kept HG12 ILE 103 - HG2 LYS+ 102 10.000% * 6.4919% (0.34 1.0 1.00 4.13 24.34) = 6.492% kept T QB LYS+ 66 - HG2 LYS+ 102 10.000% * 0.6326% (0.69 1.0 10.00 0.02 0.02) = 0.633% T HB VAL 41 - HG2 LYS+ 102 10.000% * 0.4482% (0.49 1.0 10.00 0.02 0.02) = 0.448% QB LYS+ 65 - HG2 LYS+ 102 10.000% * 0.0903% (0.98 1.0 1.00 0.02 0.02) = 0.090% HB2 LEU 71 - HG2 LYS+ 102 10.000% * 0.0889% (0.97 1.0 1.00 0.02 0.02) = 0.089% HG2 PRO 93 - HG2 LYS+ 102 10.000% * 0.0850% (0.92 1.0 1.00 0.02 0.02) = 0.085% HB3 GLN 17 - HG2 LYS+ 102 10.000% * 0.0448% (0.49 1.0 1.00 0.02 0.02) = 0.045% HG LEU 123 - HG2 LYS+ 102 10.000% * 0.0142% (0.15 1.0 1.00 0.02 0.02) = 0.014% HB3 PRO 52 - HG2 LYS+ 102 10.000% * 0.0142% (0.15 1.0 1.00 0.02 0.02) = 0.014% Peak 1228 (1.45, 1.45, 25.01 ppm): 1 diagonal assignment: * HG2 LYS+ 102 - HG2 LYS+ 102 (1.00) kept Peak 1229 (1.38, 1.45, 25.01 ppm): 14 chemical-shift based assignments, quality = 0.967, support = 4.21, residual support = 127.5: * O T HG3 LYS+ 102 - HG2 LYS+ 102 7.143% * 96.7067% (1.00 10.0 10.00 4.35 131.86) = 96.707% kept T HG3 LYS+ 65 - HG2 LYS+ 102 7.143% * 0.9479% (0.98 1.0 10.00 0.02 0.02) = 0.948% T HG3 LYS+ 106 - HG2 LYS+ 102 7.143% * 0.9148% (0.95 1.0 10.00 0.02 0.02) = 0.915% T HG3 LYS+ 33 - HG2 LYS+ 102 7.143% * 0.9148% (0.95 1.0 10.00 0.02 0.02) = 0.915% HB3 LEU 73 - HG2 LYS+ 102 7.143% * 0.0965% (1.00 1.0 1.00 0.02 0.02) = 0.096% HB2 LYS+ 112 - HG2 LYS+ 102 7.143% * 0.0959% (0.99 1.0 1.00 0.02 0.02) = 0.096% HB VAL 42 - HG2 LYS+ 102 7.143% * 0.0948% (0.98 1.0 1.00 0.02 0.02) = 0.095% QB ALA 12 - HG2 LYS+ 102 7.143% * 0.0587% (0.61 1.0 1.00 0.02 0.02) = 0.059% HB3 PRO 93 - HG2 LYS+ 102 7.143% * 0.0398% (0.41 1.0 1.00 0.02 0.02) = 0.040% QB ALA 84 - HG2 LYS+ 102 7.143% * 0.0363% (0.38 1.0 1.00 0.02 0.02) = 0.036% QB LEU 98 - HG2 LYS+ 102 7.143% * 0.0330% (0.34 1.0 1.00 0.02 0.02) = 0.033% HG LEU 98 - HG2 LYS+ 102 7.143% * 0.0269% (0.28 1.0 1.00 0.02 0.02) = 0.027% QB ALA 124 - HG2 LYS+ 102 7.143% * 0.0191% (0.20 1.0 1.00 0.02 0.02) = 0.019% HB3 LYS+ 74 - HG2 LYS+ 102 7.143% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1230 (1.68, 1.45, 25.01 ppm): 12 chemical-shift based assignments, quality = 0.982, support = 4.27, residual support = 129.5: * O T QD LYS+ 102 - HG2 LYS+ 102 8.333% * 98.2489% (1.00 10.0 10.00 4.35 131.86) = 98.249% kept T HD2 LYS+ 111 - HG2 LYS+ 102 8.333% * 0.6749% (0.69 1.0 10.00 0.02 0.02) = 0.675% T QD LYS+ 65 - HG2 LYS+ 102 8.333% * 0.5562% (0.57 1.0 10.00 0.02 0.02) = 0.556% HG3 PRO 93 - HG2 LYS+ 102 8.333% * 0.0929% (0.95 1.0 1.00 0.02 0.02) = 0.093% HB2 LEU 123 - HG2 LYS+ 102 8.333% * 0.0907% (0.92 1.0 1.00 0.02 0.02) = 0.091% QD LYS+ 38 - HG2 LYS+ 102 8.333% * 0.0787% (0.80 1.0 1.00 0.02 0.54) = 0.079% HB VAL 83 - HG2 LYS+ 102 8.333% * 0.0636% (0.65 1.0 1.00 0.02 0.02) = 0.064% HB3 MET 92 - HG2 LYS+ 102 8.333% * 0.0556% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB2 LYS+ 121 - HG2 LYS+ 102 8.333% * 0.0517% (0.53 1.0 1.00 0.02 0.02) = 0.052% HB2 LEU 73 - HG2 LYS+ 102 8.333% * 0.0404% (0.41 1.0 1.00 0.02 0.02) = 0.040% QD LYS+ 106 - HG2 LYS+ 102 8.333% * 0.0245% (0.25 1.0 1.00 0.02 0.02) = 0.024% QD LYS+ 99 - HG2 LYS+ 102 8.333% * 0.0219% (0.22 1.0 1.00 0.02 0.42) = 0.022% Peak 1231 (3.02, 1.45, 25.01 ppm): 3 chemical-shift based assignments, quality = 0.925, support = 2.99, residual support = 77.8: * O T QE LYS+ 102 - HG2 LYS+ 102 33.333% * 58.8659% (1.00 10.0 10.00 4.47 131.86) = 58.866% kept T QE LYS+ 38 - HG2 LYS+ 102 33.333% * 22.8326% (0.92 1.0 10.00 0.84 0.54) = 22.833% kept T QE LYS+ 99 - HG2 LYS+ 102 33.333% * 18.3016% (0.69 1.0 10.00 0.91 0.42) = 18.302% kept Peak 1232 (4.60, 1.38, 25.01 ppm): 24 chemical-shift based assignments, quality = 0.979, support = 4.93, residual support = 129.1: * O T HA LYS+ 102 - HG3 LYS+ 102 4.167% * 97.9004% (1.00 10.0 10.00 5.04 131.86) = 97.900% kept T HA LYS+ 102 - HG3 LYS+ 65 4.167% * 0.7967% (0.81 1.0 10.00 0.02 0.02) = 0.797% T HA LYS+ 102 - HG3 LYS+ 33 4.167% * 0.4863% (0.50 1.0 10.00 0.02 0.02) = 0.486% T HA LYS+ 102 - HG3 LYS+ 106 4.167% * 0.1784% (0.18 1.0 10.00 0.02 0.02) = 0.178% HA CYS 21 - HG3 LYS+ 102 4.167% * 0.0818% (0.84 1.0 1.00 0.02 0.02) = 0.082% HA CYS 21 - HG3 LYS+ 65 4.167% * 0.0665% (0.68 1.0 1.00 0.02 0.02) = 0.067% HA TRP 49 - HG3 LYS+ 102 4.167% * 0.0633% (0.65 1.0 1.00 0.02 0.02) = 0.063% HA TRP 49 - HG3 LYS+ 65 4.167% * 0.0515% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA1 GLY 109 - HG3 LYS+ 102 4.167% * 0.0477% (0.49 1.0 1.00 0.02 0.02) = 0.048% HA CYS 50 - HG3 LYS+ 102 4.167% * 0.0439% (0.45 1.0 1.00 0.02 0.02) = 0.044% HA CYS 21 - HG3 LYS+ 33 4.167% * 0.0406% (0.41 1.0 1.00 0.02 0.02) = 0.041% HA1 GLY 109 - HG3 LYS+ 65 4.167% * 0.0388% (0.40 1.0 1.00 0.02 0.02) = 0.039% HA CYS 50 - HG3 LYS+ 65 4.167% * 0.0357% (0.36 1.0 1.00 0.02 0.02) = 0.036% HA TRP 49 - HG3 LYS+ 33 4.167% * 0.0315% (0.32 1.0 1.00 0.02 0.02) = 0.031% HA1 GLY 109 - HG3 LYS+ 33 4.167% * 0.0237% (0.24 1.0 1.00 0.02 0.02) = 0.024% HA CYS 50 - HG3 LYS+ 33 4.167% * 0.0218% (0.22 1.0 1.00 0.02 0.02) = 0.022% HA ALA 20 - HG3 LYS+ 102 4.167% * 0.0194% (0.20 1.0 1.00 0.02 0.02) = 0.019% HA ALA 20 - HG3 LYS+ 65 4.167% * 0.0158% (0.16 1.0 1.00 0.02 0.02) = 0.016% HA CYS 21 - HG3 LYS+ 106 4.167% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.015% HA TRP 49 - HG3 LYS+ 106 4.167% * 0.0115% (0.12 1.0 1.00 0.02 0.02) = 0.012% HA ALA 20 - HG3 LYS+ 33 4.167% * 0.0096% (0.10 1.0 1.00 0.02 0.02) = 0.010% HA1 GLY 109 - HG3 LYS+ 106 4.167% * 0.0087% (0.09 1.0 1.00 0.02 0.02) = 0.009% HA CYS 50 - HG3 LYS+ 106 4.167% * 0.0080% (0.08 1.0 1.00 0.02 0.02) = 0.008% HA ALA 20 - HG3 LYS+ 106 4.167% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.004% Peak 1233 (1.81, 1.38, 25.01 ppm): 40 chemical-shift based assignments, quality = 0.858, support = 4.72, residual support = 114.9: * O T QB LYS+ 102 - HG3 LYS+ 102 2.500% * 50.0612% (1.00 10.0 10.00 4.70 131.86) = 50.061% kept O QB LYS+ 65 - HG3 LYS+ 65 2.500% * 39.9327% (0.80 10.0 1.00 5.18 116.45) = 39.933% kept QB LYS+ 66 - HG3 LYS+ 65 2.500% * 5.0604% (0.56 1.0 1.00 3.62 32.74) = 5.060% kept HG12 ILE 103 - HG3 LYS+ 102 2.500% * 3.0905% (0.34 1.0 1.00 3.62 24.34) = 3.090% kept T QB LYS+ 102 - HG3 LYS+ 65 2.500% * 0.4074% (0.81 1.0 10.00 0.02 0.02) = 0.407% T QB LYS+ 102 - HG3 LYS+ 33 2.500% * 0.2487% (0.50 1.0 10.00 0.02 0.02) = 0.249% T HB VAL 41 - HG3 LYS+ 102 2.500% * 0.2437% (0.49 1.0 10.00 0.02 0.02) = 0.244% T HB VAL 41 - HG3 LYS+ 65 2.500% * 0.1983% (0.40 1.0 10.00 0.02 0.02) = 0.198% T HB VAL 41 - HG3 LYS+ 33 2.500% * 0.1210% (0.24 1.0 10.00 0.02 0.02) = 0.121% T QB LYS+ 102 - HG3 LYS+ 106 2.500% * 0.0912% (0.18 1.0 10.00 0.02 0.02) = 0.091% QB LYS+ 65 - HG3 LYS+ 102 2.500% * 0.0491% (0.98 1.0 1.00 0.02 0.02) = 0.049% HB2 LEU 71 - HG3 LYS+ 102 2.500% * 0.0483% (0.97 1.0 1.00 0.02 0.02) = 0.048% HG2 PRO 93 - HG3 LYS+ 102 2.500% * 0.0462% (0.92 1.0 1.00 0.02 0.02) = 0.046% T HB VAL 41 - HG3 LYS+ 106 2.500% * 0.0444% (0.09 1.0 10.00 0.02 0.64) = 0.044% HB2 LEU 71 - HG3 LYS+ 65 2.500% * 0.0393% (0.79 1.0 1.00 0.02 0.02) = 0.039% HG2 PRO 93 - HG3 LYS+ 65 2.500% * 0.0376% (0.75 1.0 1.00 0.02 3.74) = 0.038% QB LYS+ 66 - HG3 LYS+ 102 2.500% * 0.0344% (0.69 1.0 1.00 0.02 0.02) = 0.034% QB LYS+ 65 - HG3 LYS+ 33 2.500% * 0.0244% (0.49 1.0 1.00 0.02 0.95) = 0.024% HB3 GLN 17 - HG3 LYS+ 102 2.500% * 0.0244% (0.49 1.0 1.00 0.02 0.02) = 0.024% HB2 LEU 71 - HG3 LYS+ 33 2.500% * 0.0240% (0.48 1.0 1.00 0.02 0.02) = 0.024% HG2 PRO 93 - HG3 LYS+ 33 2.500% * 0.0230% (0.46 1.0 1.00 0.02 0.02) = 0.023% HB3 GLN 17 - HG3 LYS+ 65 2.500% * 0.0198% (0.40 1.0 1.00 0.02 0.02) = 0.020% QB LYS+ 66 - HG3 LYS+ 33 2.500% * 0.0171% (0.34 1.0 1.00 0.02 0.02) = 0.017% HG12 ILE 103 - HG3 LYS+ 65 2.500% * 0.0139% (0.28 1.0 1.00 0.02 0.02) = 0.014% HB3 GLN 17 - HG3 LYS+ 33 2.500% * 0.0121% (0.24 1.0 1.00 0.02 0.02) = 0.012% QB LYS+ 65 - HG3 LYS+ 106 2.500% * 0.0089% (0.18 1.0 1.00 0.02 0.02) = 0.009% HB2 LEU 71 - HG3 LYS+ 106 2.500% * 0.0088% (0.18 1.0 1.00 0.02 0.02) = 0.009% HG12 ILE 103 - HG3 LYS+ 33 2.500% * 0.0085% (0.17 1.0 1.00 0.02 0.02) = 0.008% HG2 PRO 93 - HG3 LYS+ 106 2.500% * 0.0084% (0.17 1.0 1.00 0.02 0.02) = 0.008% HB3 PRO 52 - HG3 LYS+ 102 2.500% * 0.0077% (0.15 1.0 1.00 0.02 0.02) = 0.008% HG LEU 123 - HG3 LYS+ 102 2.500% * 0.0077% (0.15 1.0 1.00 0.02 0.02) = 0.008% HB3 PRO 52 - HG3 LYS+ 65 2.500% * 0.0063% (0.13 1.0 1.00 0.02 0.02) = 0.006% HG LEU 123 - HG3 LYS+ 65 2.500% * 0.0063% (0.13 1.0 1.00 0.02 0.67) = 0.006% QB LYS+ 66 - HG3 LYS+ 106 2.500% * 0.0063% (0.13 1.0 1.00 0.02 0.02) = 0.006% HB3 GLN 17 - HG3 LYS+ 106 2.500% * 0.0044% (0.09 1.0 1.00 0.02 0.02) = 0.004% HB3 PRO 52 - HG3 LYS+ 33 2.500% * 0.0038% (0.08 1.0 1.00 0.02 0.02) = 0.004% HG LEU 123 - HG3 LYS+ 33 2.500% * 0.0038% (0.08 1.0 1.00 0.02 0.02) = 0.004% HG12 ILE 103 - HG3 LYS+ 106 2.500% * 0.0031% (0.06 1.0 1.00 0.02 0.02) = 0.003% HG LEU 123 - HG3 LYS+ 106 2.500% * 0.0014% (0.03 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 52 - HG3 LYS+ 106 2.500% * 0.0014% (0.03 1.0 1.00 0.02 0.02) = 0.001% Peak 1234 (1.45, 1.38, 25.01 ppm): 52 chemical-shift based assignments, quality = 0.941, support = 4.15, residual support = 117.4: * O T HG2 LYS+ 102 - HG3 LYS+ 102 1.923% * 86.2868% (1.00 10.0 10.00 4.35 131.86) = 86.287% kept QG LYS+ 66 - HG3 LYS+ 65 1.923% * 11.0348% (0.71 1.0 1.00 3.62 32.74) = 11.035% kept T HG2 LYS+ 102 - HG3 LYS+ 65 1.923% * 0.7022% (0.81 1.0 10.00 0.02 0.02) = 0.702% T HG2 LYS+ 102 - HG3 LYS+ 33 1.923% * 0.4286% (0.50 1.0 10.00 0.02 0.02) = 0.429% T HG2 LYS+ 102 - HG3 LYS+ 106 1.923% * 0.1572% (0.18 1.0 10.00 0.02 0.02) = 0.157% HG LEU 73 - HG3 LYS+ 102 1.923% * 0.0846% (0.98 1.0 1.00 0.02 0.02) = 0.085% QG LYS+ 66 - HG3 LYS+ 102 1.923% * 0.0748% (0.87 1.0 1.00 0.02 0.02) = 0.075% HB3 LEU 115 - HG3 LYS+ 102 1.923% * 0.0691% (0.80 1.0 1.00 0.02 0.02) = 0.069% HG LEU 40 - HG3 LYS+ 102 1.923% * 0.0691% (0.80 1.0 1.00 0.02 0.02) = 0.069% HG LEU 73 - HG3 LYS+ 65 1.923% * 0.0688% (0.80 1.0 1.00 0.02 0.02) = 0.069% HB3 LEU 67 - HG3 LYS+ 102 1.923% * 0.0593% (0.69 1.0 1.00 0.02 0.02) = 0.059% HG LEU 67 - HG3 LYS+ 102 1.923% * 0.0593% (0.69 1.0 1.00 0.02 0.02) = 0.059% HG LEU 40 - HG3 LYS+ 65 1.923% * 0.0562% (0.65 1.0 1.00 0.02 0.02) = 0.056% HB3 LEU 115 - HG3 LYS+ 65 1.923% * 0.0562% (0.65 1.0 1.00 0.02 1.52) = 0.056% HB3 LEU 67 - HG3 LYS+ 65 1.923% * 0.0482% (0.56 1.0 1.00 0.02 0.17) = 0.048% HG LEU 67 - HG3 LYS+ 65 1.923% * 0.0482% (0.56 1.0 1.00 0.02 0.17) = 0.048% QB ALA 61 - HG3 LYS+ 102 1.923% * 0.0454% (0.53 1.0 1.00 0.02 0.02) = 0.045% HG LEU 73 - HG3 LYS+ 33 1.923% * 0.0420% (0.49 1.0 1.00 0.02 0.02) = 0.042% QG LYS+ 66 - HG3 LYS+ 33 1.923% * 0.0372% (0.43 1.0 1.00 0.02 0.02) = 0.037% QB ALA 61 - HG3 LYS+ 65 1.923% * 0.0369% (0.43 1.0 1.00 0.02 0.02) = 0.037% HG LEU 40 - HG3 LYS+ 33 1.923% * 0.0343% (0.40 1.0 1.00 0.02 0.02) = 0.034% HB3 LEU 115 - HG3 LYS+ 33 1.923% * 0.0343% (0.40 1.0 1.00 0.02 0.02) = 0.034% HB3 LEU 67 - HG3 LYS+ 33 1.923% * 0.0294% (0.34 1.0 1.00 0.02 0.02) = 0.029% HG LEU 67 - HG3 LYS+ 33 1.923% * 0.0294% (0.34 1.0 1.00 0.02 0.02) = 0.029% HG LEU 80 - HG3 LYS+ 102 1.923% * 0.0294% (0.34 1.0 1.00 0.02 0.02) = 0.029% QB ALA 110 - HG3 LYS+ 102 1.923% * 0.0266% (0.31 1.0 1.00 0.02 0.02) = 0.027% HG LEU 80 - HG3 LYS+ 65 1.923% * 0.0240% (0.28 1.0 1.00 0.02 0.02) = 0.024% QB ALA 61 - HG3 LYS+ 33 1.923% * 0.0226% (0.26 1.0 1.00 0.02 0.02) = 0.023% QB ALA 110 - HG3 LYS+ 65 1.923% * 0.0217% (0.25 1.0 1.00 0.02 0.02) = 0.022% HG12 ILE 19 - HG3 LYS+ 102 1.923% * 0.0215% (0.25 1.0 1.00 0.02 2.06) = 0.022% HG LEU 115 - HG3 LYS+ 102 1.923% * 0.0215% (0.25 1.0 1.00 0.02 0.02) = 0.022% QB ALA 120 - HG3 LYS+ 102 1.923% * 0.0215% (0.25 1.0 1.00 0.02 0.02) = 0.022% HG12 ILE 19 - HG3 LYS+ 65 1.923% * 0.0175% (0.20 1.0 1.00 0.02 0.02) = 0.018% HG LEU 115 - HG3 LYS+ 65 1.923% * 0.0175% (0.20 1.0 1.00 0.02 1.52) = 0.018% QB ALA 120 - HG3 LYS+ 65 1.923% * 0.0175% (0.20 1.0 1.00 0.02 0.02) = 0.018% HG LEU 73 - HG3 LYS+ 106 1.923% * 0.0154% (0.18 1.0 1.00 0.02 0.39) = 0.015% HG LEU 80 - HG3 LYS+ 33 1.923% * 0.0146% (0.17 1.0 1.00 0.02 1.35) = 0.015% QG LYS+ 66 - HG3 LYS+ 106 1.923% * 0.0136% (0.16 1.0 1.00 0.02 0.02) = 0.014% QB ALA 110 - HG3 LYS+ 33 1.923% * 0.0132% (0.15 1.0 1.00 0.02 0.02) = 0.013% HB3 LEU 115 - HG3 LYS+ 106 1.923% * 0.0126% (0.15 1.0 1.00 0.02 0.02) = 0.013% HG LEU 40 - HG3 LYS+ 106 1.923% * 0.0126% (0.15 1.0 1.00 0.02 0.02) = 0.013% HB3 LEU 67 - HG3 LYS+ 106 1.923% * 0.0108% (0.13 1.0 1.00 0.02 0.02) = 0.011% HG LEU 67 - HG3 LYS+ 106 1.923% * 0.0108% (0.13 1.0 1.00 0.02 0.02) = 0.011% HG12 ILE 19 - HG3 LYS+ 33 1.923% * 0.0107% (0.12 1.0 1.00 0.02 0.02) = 0.011% QB ALA 120 - HG3 LYS+ 33 1.923% * 0.0107% (0.12 1.0 1.00 0.02 0.02) = 0.011% HG LEU 115 - HG3 LYS+ 33 1.923% * 0.0107% (0.12 1.0 1.00 0.02 0.02) = 0.011% QB ALA 61 - HG3 LYS+ 106 1.923% * 0.0083% (0.10 1.0 1.00 0.02 0.02) = 0.008% HG LEU 80 - HG3 LYS+ 106 1.923% * 0.0054% (0.06 1.0 1.00 0.02 0.02) = 0.005% QB ALA 110 - HG3 LYS+ 106 1.923% * 0.0049% (0.06 1.0 1.00 0.02 0.02) = 0.005% HG12 ILE 19 - HG3 LYS+ 106 1.923% * 0.0039% (0.05 1.0 1.00 0.02 0.02) = 0.004% QB ALA 120 - HG3 LYS+ 106 1.923% * 0.0039% (0.05 1.0 1.00 0.02 0.02) = 0.004% HG LEU 115 - HG3 LYS+ 106 1.923% * 0.0039% (0.05 1.0 1.00 0.02 0.02) = 0.004% Peak 1235 (1.38, 1.38, 25.01 ppm): 4 diagonal assignments: * HG3 LYS+ 102 - HG3 LYS+ 102 (1.00) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.80) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.47) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.17) kept Peak 1236 (1.68, 1.38, 25.01 ppm): 48 chemical-shift based assignments, quality = 0.773, support = 3.88, residual support = 121.3: * O T QD LYS+ 102 - HG3 LYS+ 102 2.083% * 63.6907% (1.00 10.0 10.00 4.00 131.86) = 63.691% kept O T QD LYS+ 65 - HG3 LYS+ 65 2.083% * 29.3443% (0.46 10.0 10.00 4.12 116.45) = 29.344% kept O QD LYS+ 106 - HG3 LYS+ 106 2.083% * 2.8935% (0.05 10.0 1.00 4.33 109.20) = 2.894% kept T QD LYS+ 102 - HG3 LYS+ 65 2.083% * 0.5183% (0.81 1.0 10.00 0.02 0.02) = 0.518% T HD2 LYS+ 111 - HG3 LYS+ 102 2.083% * 0.4375% (0.69 1.0 10.00 0.02 0.02) = 0.437% T QD LYS+ 65 - HG3 LYS+ 102 2.083% * 0.3606% (0.57 1.0 10.00 0.02 0.02) = 0.361% T HD2 LYS+ 111 - HG3 LYS+ 65 2.083% * 0.3560% (0.56 1.0 10.00 0.02 0.02) = 0.356% T QD LYS+ 102 - HG3 LYS+ 33 2.083% * 0.3164% (0.50 1.0 10.00 0.02 0.02) = 0.316% T HB2 LEU 73 - HG3 LYS+ 102 2.083% * 0.2618% (0.41 1.0 10.00 0.02 0.02) = 0.262% T HD2 LYS+ 111 - HG3 LYS+ 33 2.083% * 0.2173% (0.34 1.0 10.00 0.02 0.02) = 0.217% T HB2 LEU 73 - HG3 LYS+ 65 2.083% * 0.2131% (0.33 1.0 10.00 0.02 0.02) = 0.213% T QD LYS+ 65 - HG3 LYS+ 33 2.083% * 0.1791% (0.28 1.0 10.00 0.02 0.95) = 0.179% T HB2 LEU 73 - HG3 LYS+ 33 2.083% * 0.1301% (0.20 1.0 10.00 0.02 0.02) = 0.130% T QD LYS+ 102 - HG3 LYS+ 106 2.083% * 0.1160% (0.18 1.0 10.00 0.02 0.02) = 0.116% T HD2 LYS+ 111 - HG3 LYS+ 106 2.083% * 0.0797% (0.13 1.0 10.00 0.02 0.02) = 0.080% T QD LYS+ 65 - HG3 LYS+ 106 2.083% * 0.0657% (0.10 1.0 10.00 0.02 0.02) = 0.066% HG3 PRO 93 - HG3 LYS+ 102 2.083% * 0.0602% (0.95 1.0 1.00 0.02 0.02) = 0.060% HB2 LEU 123 - HG3 LYS+ 102 2.083% * 0.0588% (0.92 1.0 1.00 0.02 0.02) = 0.059% QD LYS+ 38 - HG3 LYS+ 102 2.083% * 0.0510% (0.80 1.0 1.00 0.02 0.54) = 0.051% HG3 PRO 93 - HG3 LYS+ 65 2.083% * 0.0490% (0.77 1.0 1.00 0.02 3.74) = 0.049% HB2 LEU 123 - HG3 LYS+ 65 2.083% * 0.0478% (0.75 1.0 1.00 0.02 0.67) = 0.048% T HB2 LEU 73 - HG3 LYS+ 106 2.083% * 0.0477% (0.07 1.0 10.00 0.02 0.39) = 0.048% QD LYS+ 38 - HG3 LYS+ 65 2.083% * 0.0415% (0.65 1.0 1.00 0.02 0.02) = 0.042% HB VAL 83 - HG3 LYS+ 102 2.083% * 0.0412% (0.65 1.0 1.00 0.02 0.02) = 0.041% HB3 MET 92 - HG3 LYS+ 102 2.083% * 0.0361% (0.57 1.0 1.00 0.02 0.02) = 0.036% HB VAL 83 - HG3 LYS+ 65 2.083% * 0.0335% (0.53 1.0 1.00 0.02 0.02) = 0.034% HB2 LYS+ 121 - HG3 LYS+ 102 2.083% * 0.0335% (0.53 1.0 1.00 0.02 0.02) = 0.034% HG3 PRO 93 - HG3 LYS+ 33 2.083% * 0.0299% (0.47 1.0 1.00 0.02 0.02) = 0.030% HB3 MET 92 - HG3 LYS+ 65 2.083% * 0.0293% (0.46 1.0 1.00 0.02 0.02) = 0.029% HB2 LEU 123 - HG3 LYS+ 33 2.083% * 0.0292% (0.46 1.0 1.00 0.02 0.02) = 0.029% HB2 LYS+ 121 - HG3 LYS+ 65 2.083% * 0.0273% (0.43 1.0 1.00 0.02 0.02) = 0.027% QD LYS+ 38 - HG3 LYS+ 33 2.083% * 0.0253% (0.40 1.0 1.00 0.02 0.02) = 0.025% HB VAL 83 - HG3 LYS+ 33 2.083% * 0.0205% (0.32 1.0 1.00 0.02 0.02) = 0.020% HB3 MET 92 - HG3 LYS+ 33 2.083% * 0.0179% (0.28 1.0 1.00 0.02 0.02) = 0.018% HB2 LYS+ 121 - HG3 LYS+ 33 2.083% * 0.0166% (0.26 1.0 1.00 0.02 0.02) = 0.017% QD LYS+ 106 - HG3 LYS+ 102 2.083% * 0.0159% (0.25 1.0 1.00 0.02 0.02) = 0.016% QD LYS+ 99 - HG3 LYS+ 102 2.083% * 0.0142% (0.22 1.0 1.00 0.02 0.42) = 0.014% QD LYS+ 106 - HG3 LYS+ 65 2.083% * 0.0129% (0.20 1.0 1.00 0.02 0.02) = 0.013% QD LYS+ 99 - HG3 LYS+ 65 2.083% * 0.0115% (0.18 1.0 1.00 0.02 0.02) = 0.012% HG3 PRO 93 - HG3 LYS+ 106 2.083% * 0.0110% (0.17 1.0 1.00 0.02 0.02) = 0.011% HB2 LEU 123 - HG3 LYS+ 106 2.083% * 0.0107% (0.17 1.0 1.00 0.02 0.02) = 0.011% QD LYS+ 38 - HG3 LYS+ 106 2.083% * 0.0093% (0.15 1.0 1.00 0.02 0.02) = 0.009% QD LYS+ 106 - HG3 LYS+ 33 2.083% * 0.0079% (0.12 1.0 1.00 0.02 0.02) = 0.008% HB VAL 83 - HG3 LYS+ 106 2.083% * 0.0075% (0.12 1.0 1.00 0.02 0.02) = 0.008% QD LYS+ 99 - HG3 LYS+ 33 2.083% * 0.0070% (0.11 1.0 1.00 0.02 0.02) = 0.007% HB3 MET 92 - HG3 LYS+ 106 2.083% * 0.0066% (0.10 1.0 1.00 0.02 0.02) = 0.007% HB2 LYS+ 121 - HG3 LYS+ 106 2.083% * 0.0061% (0.10 1.0 1.00 0.02 0.02) = 0.006% QD LYS+ 99 - HG3 LYS+ 106 2.083% * 0.0026% (0.04 1.0 1.00 0.02 0.02) = 0.003% Peak 1237 (3.02, 1.38, 25.01 ppm): 12 chemical-shift based assignments, quality = 0.91, support = 2.78, residual support = 80.4: * O T QE LYS+ 102 - HG3 LYS+ 102 8.333% * 60.8766% (1.00 10.0 10.00 4.12 131.86) = 60.877% kept T QE LYS+ 38 - HG3 LYS+ 102 8.333% * 20.4946% (0.92 1.0 10.00 0.73 0.54) = 20.495% kept T QE LYS+ 99 - HG3 LYS+ 102 8.333% * 16.2570% (0.69 1.0 10.00 0.78 0.42) = 16.257% kept T QE LYS+ 102 - HG3 LYS+ 65 8.333% * 0.4954% (0.81 1.0 10.00 0.02 0.02) = 0.495% T QE LYS+ 38 - HG3 LYS+ 65 8.333% * 0.4573% (0.75 1.0 10.00 0.02 0.02) = 0.457% T QE LYS+ 99 - HG3 LYS+ 65 8.333% * 0.3403% (0.56 1.0 10.00 0.02 0.02) = 0.340% T QE LYS+ 102 - HG3 LYS+ 33 8.333% * 0.3024% (0.50 1.0 10.00 0.02 0.02) = 0.302% T QE LYS+ 38 - HG3 LYS+ 33 8.333% * 0.2792% (0.46 1.0 10.00 0.02 0.02) = 0.279% T QE LYS+ 99 - HG3 LYS+ 33 8.333% * 0.2077% (0.34 1.0 10.00 0.02 0.02) = 0.208% T QE LYS+ 102 - HG3 LYS+ 106 8.333% * 0.1109% (0.18 1.0 10.00 0.02 0.02) = 0.111% T QE LYS+ 38 - HG3 LYS+ 106 8.333% * 0.1024% (0.17 1.0 10.00 0.02 0.02) = 0.102% T QE LYS+ 99 - HG3 LYS+ 106 8.333% * 0.0762% (0.13 1.0 10.00 0.02 0.02) = 0.076% Peak 1238 (4.60, 1.68, 29.29 ppm): 18 chemical-shift based assignments, quality = 0.991, support = 4.99, residual support = 130.7: * T HA LYS+ 102 - QD LYS+ 102 5.556% * 99.0980% (1.00 10.00 5.04 131.86) = 99.098% kept T HA LYS+ 102 - HD2 LYS+ 111 5.556% * 0.2591% (0.26 10.00 0.02 0.02) = 0.259% T HA LYS+ 102 - QD LYS+ 65 5.556% * 0.2505% (0.25 10.00 0.02 0.02) = 0.250% HA CYS 21 - QD LYS+ 102 5.556% * 0.0828% (0.84 1.00 0.02 0.02) = 0.083% HA TRP 49 - QD LYS+ 102 5.556% * 0.0641% (0.65 1.00 0.02 0.02) = 0.064% HA1 GLY 109 - QD LYS+ 102 5.556% * 0.0482% (0.49 1.00 0.02 0.02) = 0.048% HA CYS 50 - QD LYS+ 102 5.556% * 0.0444% (0.45 1.00 0.02 0.02) = 0.044% HA CYS 21 - HD2 LYS+ 111 5.556% * 0.0216% (0.22 1.00 0.02 0.02) = 0.022% HA CYS 21 - QD LYS+ 65 5.556% * 0.0209% (0.21 1.00 0.02 0.02) = 0.021% HA ALA 20 - QD LYS+ 102 5.556% * 0.0196% (0.20 1.00 0.02 0.02) = 0.020% HA TRP 49 - HD2 LYS+ 111 5.556% * 0.0168% (0.17 1.00 0.02 0.02) = 0.017% HA TRP 49 - QD LYS+ 65 5.556% * 0.0162% (0.16 1.00 0.02 0.02) = 0.016% HA1 GLY 109 - HD2 LYS+ 111 5.556% * 0.0126% (0.13 1.00 0.02 0.02) = 0.013% HA1 GLY 109 - QD LYS+ 65 5.556% * 0.0122% (0.12 1.00 0.02 0.02) = 0.012% HA CYS 50 - HD2 LYS+ 111 5.556% * 0.0116% (0.12 1.00 0.02 0.02) = 0.012% HA CYS 50 - QD LYS+ 65 5.556% * 0.0112% (0.11 1.00 0.02 0.02) = 0.011% HA ALA 20 - HD2 LYS+ 111 5.556% * 0.0051% (0.05 1.00 0.02 0.02) = 0.005% HA ALA 20 - QD LYS+ 65 5.556% * 0.0050% (0.05 1.00 0.02 0.02) = 0.005% Peak 1239 (1.81, 1.68, 29.29 ppm): 30 chemical-shift based assignments, quality = 0.769, support = 4.44, residual support = 114.8: * O T QB LYS+ 102 - QD LYS+ 102 3.333% * 70.2575% (1.00 10.0 10.00 4.70 131.86) = 70.257% kept O T QB LYS+ 65 - QD LYS+ 65 3.333% * 17.4062% (0.25 10.0 10.00 5.04 116.45) = 17.406% kept HG12 ILE 103 - QD LYS+ 102 3.333% * 4.3752% (0.34 1.0 1.00 3.65 24.34) = 4.375% kept QB LYS+ 66 - QD LYS+ 65 3.333% * 2.3888% (0.17 1.0 1.00 3.92 32.74) = 2.389% kept T HG2 PRO 93 - QD LYS+ 65 3.333% * 1.9428% (0.23 1.0 10.00 0.24 3.74) = 1.943% kept T HB VAL 41 - QD LYS+ 65 3.333% * 0.7418% (0.12 1.0 10.00 0.17 0.02) = 0.742% T QB LYS+ 65 - QD LYS+ 102 3.333% * 0.6887% (0.98 1.0 10.00 0.02 0.02) = 0.689% T HG2 PRO 93 - QD LYS+ 102 3.333% * 0.6486% (0.92 1.0 10.00 0.02 0.02) = 0.649% T HB VAL 41 - QD LYS+ 102 3.333% * 0.3420% (0.49 1.0 10.00 0.02 0.02) = 0.342% T QB LYS+ 102 - HD2 LYS+ 111 3.333% * 0.1837% (0.26 1.0 10.00 0.02 0.02) = 0.184% T QB LYS+ 65 - HD2 LYS+ 111 3.333% * 0.1800% (0.26 1.0 10.00 0.02 0.02) = 0.180% T QB LYS+ 102 - QD LYS+ 65 3.333% * 0.1776% (0.25 1.0 10.00 0.02 0.02) = 0.178% T HG2 PRO 93 - HD2 LYS+ 111 3.333% * 0.1695% (0.24 1.0 10.00 0.02 0.02) = 0.170% T HG LEU 123 - QD LYS+ 102 3.333% * 0.1084% (0.15 1.0 10.00 0.02 0.02) = 0.108% T HB VAL 41 - HD2 LYS+ 111 3.333% * 0.0894% (0.13 1.0 10.00 0.02 0.02) = 0.089% HB2 LEU 71 - QD LYS+ 102 3.333% * 0.0678% (0.97 1.0 1.00 0.02 0.02) = 0.068% QB LYS+ 66 - QD LYS+ 102 3.333% * 0.0483% (0.69 1.0 1.00 0.02 0.02) = 0.048% HB3 GLN 17 - QD LYS+ 102 3.333% * 0.0342% (0.49 1.0 1.00 0.02 0.02) = 0.034% T HG LEU 123 - HD2 LYS+ 111 3.333% * 0.0283% (0.04 1.0 10.00 0.02 0.02) = 0.028% T HG LEU 123 - QD LYS+ 65 3.333% * 0.0274% (0.04 1.0 10.00 0.02 0.67) = 0.027% HB2 LEU 71 - HD2 LYS+ 111 3.333% * 0.0177% (0.25 1.0 1.00 0.02 0.02) = 0.018% HB2 LEU 71 - QD LYS+ 65 3.333% * 0.0171% (0.24 1.0 1.00 0.02 0.02) = 0.017% QB LYS+ 66 - HD2 LYS+ 111 3.333% * 0.0126% (0.18 1.0 1.00 0.02 0.02) = 0.013% HB3 PRO 52 - QD LYS+ 102 3.333% * 0.0108% (0.15 1.0 1.00 0.02 0.02) = 0.011% HB3 GLN 17 - HD2 LYS+ 111 3.333% * 0.0089% (0.13 1.0 1.00 0.02 0.02) = 0.009% HB3 GLN 17 - QD LYS+ 65 3.333% * 0.0086% (0.12 1.0 1.00 0.02 0.02) = 0.009% HG12 ILE 103 - HD2 LYS+ 111 3.333% * 0.0063% (0.09 1.0 1.00 0.02 0.02) = 0.006% HG12 ILE 103 - QD LYS+ 65 3.333% * 0.0061% (0.09 1.0 1.00 0.02 0.02) = 0.006% HB3 PRO 52 - HD2 LYS+ 111 3.333% * 0.0028% (0.04 1.0 1.00 0.02 0.02) = 0.003% HB3 PRO 52 - QD LYS+ 65 3.333% * 0.0027% (0.04 1.0 1.00 0.02 0.02) = 0.003% Peak 1240 (1.45, 1.68, 29.29 ppm): 39 chemical-shift based assignments, quality = 0.954, support = 4.27, residual support = 126.0: * O T HG2 LYS+ 102 - QD LYS+ 102 2.564% * 94.5539% (1.00 10.0 10.00 4.35 131.86) = 94.554% kept QG LYS+ 66 - QD LYS+ 65 2.564% * 4.0147% (0.22 1.0 1.00 3.87 32.74) = 4.015% kept T HG2 LYS+ 102 - HD2 LYS+ 111 2.564% * 0.2472% (0.26 1.0 10.00 0.02 0.02) = 0.247% T HG2 LYS+ 102 - QD LYS+ 65 2.564% * 0.2390% (0.25 1.0 10.00 0.02 0.02) = 0.239% HG LEU 73 - QD LYS+ 102 2.564% * 0.0927% (0.98 1.0 1.00 0.02 0.02) = 0.093% QG LYS+ 66 - QD LYS+ 102 2.564% * 0.0820% (0.87 1.0 1.00 0.02 0.02) = 0.082% HG LEU 40 - QD LYS+ 102 2.564% * 0.0757% (0.80 1.0 1.00 0.02 0.02) = 0.076% HB3 LEU 115 - QD LYS+ 102 2.564% * 0.0757% (0.80 1.0 1.00 0.02 0.02) = 0.076% HB3 LEU 67 - QD LYS+ 102 2.564% * 0.0649% (0.69 1.0 1.00 0.02 0.02) = 0.065% HG LEU 67 - QD LYS+ 102 2.564% * 0.0649% (0.69 1.0 1.00 0.02 0.02) = 0.065% QB ALA 61 - QD LYS+ 102 2.564% * 0.0497% (0.53 1.0 1.00 0.02 0.02) = 0.050% HG LEU 80 - QD LYS+ 102 2.564% * 0.0323% (0.34 1.0 1.00 0.02 0.02) = 0.032% QB ALA 110 - QD LYS+ 102 2.564% * 0.0292% (0.31 1.0 1.00 0.02 0.02) = 0.029% HG LEU 73 - HD2 LYS+ 111 2.564% * 0.0242% (0.26 1.0 1.00 0.02 0.15) = 0.024% HG12 ILE 19 - QD LYS+ 102 2.564% * 0.0236% (0.25 1.0 1.00 0.02 2.06) = 0.024% QB ALA 120 - QD LYS+ 102 2.564% * 0.0236% (0.25 1.0 1.00 0.02 0.02) = 0.024% HG LEU 115 - QD LYS+ 102 2.564% * 0.0236% (0.25 1.0 1.00 0.02 0.02) = 0.024% HG LEU 73 - QD LYS+ 65 2.564% * 0.0234% (0.25 1.0 1.00 0.02 0.02) = 0.023% QG LYS+ 66 - HD2 LYS+ 111 2.564% * 0.0214% (0.23 1.0 1.00 0.02 0.02) = 0.021% HG LEU 40 - HD2 LYS+ 111 2.564% * 0.0198% (0.21 1.0 1.00 0.02 0.02) = 0.020% HB3 LEU 115 - HD2 LYS+ 111 2.564% * 0.0198% (0.21 1.0 1.00 0.02 0.02) = 0.020% HB3 LEU 115 - QD LYS+ 65 2.564% * 0.0191% (0.20 1.0 1.00 0.02 1.52) = 0.019% HG LEU 40 - QD LYS+ 65 2.564% * 0.0191% (0.20 1.0 1.00 0.02 0.02) = 0.019% HB3 LEU 67 - HD2 LYS+ 111 2.564% * 0.0170% (0.18 1.0 1.00 0.02 0.02) = 0.017% HG LEU 67 - HD2 LYS+ 111 2.564% * 0.0170% (0.18 1.0 1.00 0.02 0.02) = 0.017% HB3 LEU 67 - QD LYS+ 65 2.564% * 0.0164% (0.17 1.0 1.00 0.02 0.17) = 0.016% HG LEU 67 - QD LYS+ 65 2.564% * 0.0164% (0.17 1.0 1.00 0.02 0.17) = 0.016% QB ALA 61 - HD2 LYS+ 111 2.564% * 0.0130% (0.14 1.0 1.00 0.02 0.02) = 0.013% QB ALA 61 - QD LYS+ 65 2.564% * 0.0126% (0.13 1.0 1.00 0.02 0.02) = 0.013% HG LEU 80 - HD2 LYS+ 111 2.564% * 0.0084% (0.09 1.0 1.00 0.02 0.02) = 0.008% HG LEU 80 - QD LYS+ 65 2.564% * 0.0082% (0.09 1.0 1.00 0.02 0.02) = 0.008% QB ALA 110 - HD2 LYS+ 111 2.564% * 0.0076% (0.08 1.0 1.00 0.02 6.86) = 0.008% QB ALA 110 - QD LYS+ 65 2.564% * 0.0074% (0.08 1.0 1.00 0.02 0.02) = 0.007% HG12 ILE 19 - HD2 LYS+ 111 2.564% * 0.0062% (0.07 1.0 1.00 0.02 0.02) = 0.006% HG LEU 115 - HD2 LYS+ 111 2.564% * 0.0062% (0.07 1.0 1.00 0.02 0.02) = 0.006% QB ALA 120 - HD2 LYS+ 111 2.564% * 0.0062% (0.07 1.0 1.00 0.02 0.02) = 0.006% HG12 ILE 19 - QD LYS+ 65 2.564% * 0.0060% (0.06 1.0 1.00 0.02 0.02) = 0.006% HG LEU 115 - QD LYS+ 65 2.564% * 0.0060% (0.06 1.0 1.00 0.02 1.52) = 0.006% QB ALA 120 - QD LYS+ 65 2.564% * 0.0060% (0.06 1.0 1.00 0.02 0.02) = 0.006% Peak 1241 (1.38, 1.68, 29.29 ppm): 42 chemical-shift based assignments, quality = 0.784, support = 3.85, residual support = 118.3: * O T HG3 LYS+ 102 - QD LYS+ 102 2.381% * 72.8658% (1.00 10.0 10.00 4.00 131.86) = 72.866% kept O T HG3 LYS+ 65 - QD LYS+ 65 2.381% * 18.0524% (0.25 10.0 10.00 4.12 116.45) = 18.052% kept HB2 LYS+ 112 - HD2 LYS+ 111 2.381% * 4.2534% (0.26 1.0 1.00 4.51 28.95) = 4.253% kept T HB3 LEU 73 - QD LYS+ 102 2.381% * 0.7270% (1.00 1.0 10.00 0.02 0.02) = 0.727% T HG3 LYS+ 65 - QD LYS+ 102 2.381% * 0.7142% (0.98 1.0 10.00 0.02 0.02) = 0.714% T HG3 LYS+ 106 - QD LYS+ 102 2.381% * 0.6893% (0.95 1.0 10.00 0.02 0.02) = 0.689% T HG3 LYS+ 33 - QD LYS+ 102 2.381% * 0.6893% (0.95 1.0 10.00 0.02 0.02) = 0.689% T HG3 LYS+ 102 - HD2 LYS+ 111 2.381% * 0.1905% (0.26 1.0 10.00 0.02 0.02) = 0.190% T HB3 LEU 73 - HD2 LYS+ 111 2.381% * 0.1901% (0.26 1.0 10.00 0.02 0.15) = 0.190% T HG3 LYS+ 65 - HD2 LYS+ 111 2.381% * 0.1867% (0.26 1.0 10.00 0.02 0.02) = 0.187% T HG3 LYS+ 102 - QD LYS+ 65 2.381% * 0.1842% (0.25 1.0 10.00 0.02 0.02) = 0.184% T HG3 LYS+ 106 - HD2 LYS+ 111 2.381% * 0.1802% (0.25 1.0 10.00 0.02 0.02) = 0.180% T HG3 LYS+ 33 - HD2 LYS+ 111 2.381% * 0.1802% (0.25 1.0 10.00 0.02 0.02) = 0.180% T HG3 LYS+ 106 - QD LYS+ 65 2.381% * 0.1742% (0.24 1.0 10.00 0.02 0.02) = 0.174% T HG3 LYS+ 33 - QD LYS+ 65 2.381% * 0.1742% (0.24 1.0 10.00 0.02 0.95) = 0.174% T HB3 PRO 93 - HD2 LYS+ 111 2.381% * 0.0783% (0.11 1.0 10.00 0.02 0.02) = 0.078% HB2 LYS+ 112 - QD LYS+ 102 2.381% * 0.0722% (0.99 1.0 1.00 0.02 0.02) = 0.072% HB VAL 42 - QD LYS+ 102 2.381% * 0.0714% (0.98 1.0 1.00 0.02 0.02) = 0.071% QB ALA 12 - QD LYS+ 102 2.381% * 0.0442% (0.61 1.0 1.00 0.02 0.02) = 0.044% HB3 PRO 93 - QD LYS+ 102 2.381% * 0.0300% (0.41 1.0 1.00 0.02 0.02) = 0.030% QB ALA 84 - QD LYS+ 102 2.381% * 0.0273% (0.38 1.0 1.00 0.02 0.02) = 0.027% QB LEU 98 - QD LYS+ 102 2.381% * 0.0249% (0.34 1.0 1.00 0.02 0.02) = 0.025% HG LEU 98 - QD LYS+ 102 2.381% * 0.0203% (0.28 1.0 1.00 0.02 0.02) = 0.020% HB VAL 42 - HD2 LYS+ 111 2.381% * 0.0187% (0.26 1.0 1.00 0.02 0.02) = 0.019% HB3 LEU 73 - QD LYS+ 65 2.381% * 0.0184% (0.25 1.0 1.00 0.02 0.02) = 0.018% HB2 LYS+ 112 - QD LYS+ 65 2.381% * 0.0183% (0.25 1.0 1.00 0.02 0.02) = 0.018% HB VAL 42 - QD LYS+ 65 2.381% * 0.0181% (0.25 1.0 1.00 0.02 0.02) = 0.018% QB ALA 124 - QD LYS+ 102 2.381% * 0.0144% (0.20 1.0 1.00 0.02 0.02) = 0.014% QB ALA 12 - HD2 LYS+ 111 2.381% * 0.0116% (0.16 1.0 1.00 0.02 0.02) = 0.012% HB3 LYS+ 74 - QD LYS+ 102 2.381% * 0.0112% (0.15 1.0 1.00 0.02 0.02) = 0.011% QB ALA 12 - QD LYS+ 65 2.381% * 0.0112% (0.15 1.0 1.00 0.02 0.02) = 0.011% HB3 PRO 93 - QD LYS+ 65 2.381% * 0.0076% (0.10 1.0 1.00 0.02 3.74) = 0.008% QB ALA 84 - HD2 LYS+ 111 2.381% * 0.0071% (0.10 1.0 1.00 0.02 0.02) = 0.007% QB ALA 84 - QD LYS+ 65 2.381% * 0.0069% (0.09 1.0 1.00 0.02 0.02) = 0.007% QB LEU 98 - HD2 LYS+ 111 2.381% * 0.0065% (0.09 1.0 1.00 0.02 0.02) = 0.006% QB LEU 98 - QD LYS+ 65 2.381% * 0.0063% (0.09 1.0 1.00 0.02 0.02) = 0.006% HG LEU 98 - HD2 LYS+ 111 2.381% * 0.0053% (0.07 1.0 1.00 0.02 0.02) = 0.005% HG LEU 98 - QD LYS+ 65 2.381% * 0.0051% (0.07 1.0 1.00 0.02 0.02) = 0.005% QB ALA 124 - HD2 LYS+ 111 2.381% * 0.0038% (0.05 1.0 1.00 0.02 0.02) = 0.004% QB ALA 124 - QD LYS+ 65 2.381% * 0.0036% (0.05 1.0 1.00 0.02 0.02) = 0.004% HB3 LYS+ 74 - HD2 LYS+ 111 2.381% * 0.0029% (0.04 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 74 - QD LYS+ 65 2.381% * 0.0028% (0.04 1.0 1.00 0.02 0.02) = 0.003% Peak 1242 (1.68, 1.68, 29.29 ppm): 3 diagonal assignments: * QD LYS+ 102 - QD LYS+ 102 (1.00) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.18) kept QD LYS+ 65 - QD LYS+ 65 (0.14) kept Peak 1243 (3.02, 1.68, 29.29 ppm): 9 chemical-shift based assignments, quality = 0.92, support = 2.78, residual support = 78.9: * O T QE LYS+ 102 - QD LYS+ 102 11.111% * 59.7176% (1.00 10.0 10.00 4.12 131.86) = 59.718% kept T QE LYS+ 38 - QD LYS+ 102 11.111% * 21.9521% (0.92 1.0 10.00 0.80 0.54) = 21.952% kept T QE LYS+ 99 - QD LYS+ 102 11.111% * 17.5289% (0.69 1.0 10.00 0.85 0.42) = 17.529% kept T QE LYS+ 102 - HD2 LYS+ 111 11.111% * 0.1561% (0.26 1.0 10.00 0.02 0.02) = 0.156% T QE LYS+ 102 - QD LYS+ 65 11.111% * 0.1509% (0.25 1.0 10.00 0.02 0.02) = 0.151% T QE LYS+ 38 - HD2 LYS+ 111 11.111% * 0.1441% (0.24 1.0 10.00 0.02 0.02) = 0.144% T QE LYS+ 38 - QD LYS+ 65 11.111% * 0.1393% (0.23 1.0 10.00 0.02 0.02) = 0.139% T QE LYS+ 99 - HD2 LYS+ 111 11.111% * 0.1072% (0.18 1.0 10.00 0.02 0.02) = 0.107% T QE LYS+ 99 - QD LYS+ 65 11.111% * 0.1037% (0.17 1.0 10.00 0.02 0.02) = 0.104% Peak 1244 (4.60, 3.02, 42.50 ppm): 18 chemical-shift based assignments, quality = 0.923, support = 4.32, residual support = 108.3: * T HA LYS+ 102 - QE LYS+ 102 5.556% * 82.0935% (1.00 10.00 5.16 131.86) = 82.094% kept T HA LYS+ 102 - QE LYS+ 99 5.556% * 13.6344% (0.68 10.00 0.49 0.42) = 13.634% kept T HA LYS+ 102 - QE LYS+ 38 5.556% * 3.8619% (0.23 10.00 0.41 0.54) = 3.862% kept HA CYS 21 - QE LYS+ 102 5.556% * 0.0686% (0.84 1.00 0.02 0.02) = 0.069% HA TRP 49 - QE LYS+ 102 5.556% * 0.0531% (0.65 1.00 0.02 0.02) = 0.053% HA CYS 21 - QE LYS+ 99 5.556% * 0.0468% (0.57 1.00 0.02 0.02) = 0.047% HA1 GLY 109 - QE LYS+ 102 5.556% * 0.0400% (0.49 1.00 0.02 0.02) = 0.040% HA CYS 50 - QE LYS+ 102 5.556% * 0.0368% (0.45 1.00 0.02 0.02) = 0.037% HA TRP 49 - QE LYS+ 99 5.556% * 0.0362% (0.44 1.00 0.02 0.02) = 0.036% HA1 GLY 109 - QE LYS+ 99 5.556% * 0.0273% (0.33 1.00 0.02 0.02) = 0.027% HA CYS 50 - QE LYS+ 99 5.556% * 0.0251% (0.31 1.00 0.02 0.02) = 0.025% HA ALA 20 - QE LYS+ 102 5.556% * 0.0162% (0.20 1.00 0.02 0.02) = 0.016% HA CYS 21 - QE LYS+ 38 5.556% * 0.0157% (0.19 1.00 0.02 0.02) = 0.016% HA TRP 49 - QE LYS+ 38 5.556% * 0.0122% (0.15 1.00 0.02 0.02) = 0.012% HA ALA 20 - QE LYS+ 99 5.556% * 0.0111% (0.13 1.00 0.02 0.02) = 0.011% HA1 GLY 109 - QE LYS+ 38 5.556% * 0.0091% (0.11 1.00 0.02 0.02) = 0.009% HA CYS 50 - QE LYS+ 38 5.556% * 0.0084% (0.10 1.00 0.02 0.02) = 0.008% HA ALA 20 - QE LYS+ 38 5.556% * 0.0037% (0.05 1.00 0.02 0.02) = 0.004% Peak 1245 (1.81, 3.02, 42.50 ppm): 30 chemical-shift based assignments, quality = 0.823, support = 3.51, residual support = 88.9: * T QB LYS+ 102 - QE LYS+ 102 3.333% * 66.6444% (1.00 10.00 4.82 131.86) = 66.644% kept T QB LYS+ 102 - QE LYS+ 99 3.333% * 13.8597% (0.68 10.00 0.61 0.42) = 13.860% kept T HB VAL 41 - QE LYS+ 99 3.333% * 7.8183% (0.33 10.00 0.71 0.02) = 7.818% kept HG12 ILE 103 - QE LYS+ 102 3.333% * 3.9892% (0.34 1.00 3.51 24.34) = 3.989% kept T QB LYS+ 102 - QE LYS+ 38 3.333% * 3.1533% (0.23 10.00 0.41 0.54) = 3.153% kept T HB VAL 41 - QE LYS+ 102 3.333% * 3.0977% (0.49 10.00 0.19 0.02) = 3.098% kept HG12 ILE 103 - QE LYS+ 99 3.333% * 0.8038% (0.23 1.00 1.04 0.51) = 0.804% T HB VAL 41 - QE LYS+ 38 3.333% * 0.0743% (0.11 10.00 0.02 0.02) = 0.074% QB LYS+ 65 - QE LYS+ 102 3.333% * 0.0653% (0.98 1.00 0.02 0.02) = 0.065% HB2 LEU 71 - QE LYS+ 102 3.333% * 0.0643% (0.97 1.00 0.02 0.02) = 0.064% HG2 PRO 93 - QE LYS+ 102 3.333% * 0.0615% (0.92 1.00 0.02 0.02) = 0.062% QB LYS+ 66 - QE LYS+ 102 3.333% * 0.0458% (0.69 1.00 0.02 0.02) = 0.046% QB LYS+ 65 - QE LYS+ 99 3.333% * 0.0446% (0.67 1.00 0.02 0.02) = 0.045% HB2 LEU 71 - QE LYS+ 99 3.333% * 0.0439% (0.66 1.00 0.02 0.02) = 0.044% HG2 PRO 93 - QE LYS+ 99 3.333% * 0.0420% (0.63 1.00 0.02 0.02) = 0.042% HB3 GLN 17 - QE LYS+ 102 3.333% * 0.0324% (0.49 1.00 0.02 0.02) = 0.032% QB LYS+ 66 - QE LYS+ 99 3.333% * 0.0312% (0.47 1.00 0.02 0.02) = 0.031% HB3 GLN 17 - QE LYS+ 99 3.333% * 0.0221% (0.33 1.00 0.02 0.02) = 0.022% QB LYS+ 65 - QE LYS+ 38 3.333% * 0.0150% (0.22 1.00 0.02 0.02) = 0.015% HB2 LEU 71 - QE LYS+ 38 3.333% * 0.0147% (0.22 1.00 0.02 0.02) = 0.015% HG2 PRO 93 - QE LYS+ 38 3.333% * 0.0141% (0.21 1.00 0.02 0.02) = 0.014% QB LYS+ 66 - QE LYS+ 38 3.333% * 0.0105% (0.16 1.00 0.02 0.02) = 0.010% HG LEU 123 - QE LYS+ 102 3.333% * 0.0103% (0.15 1.00 0.02 0.02) = 0.010% HB3 PRO 52 - QE LYS+ 102 3.333% * 0.0103% (0.15 1.00 0.02 0.02) = 0.010% HB3 GLN 17 - QE LYS+ 38 3.333% * 0.0074% (0.11 1.00 0.02 0.02) = 0.007% HG LEU 123 - QE LYS+ 99 3.333% * 0.0070% (0.11 1.00 0.02 0.02) = 0.007% HB3 PRO 52 - QE LYS+ 99 3.333% * 0.0070% (0.11 1.00 0.02 0.02) = 0.007% HG12 ILE 103 - QE LYS+ 38 3.333% * 0.0052% (0.08 1.00 0.02 0.02) = 0.005% HB3 PRO 52 - QE LYS+ 38 3.333% * 0.0024% (0.04 1.00 0.02 0.02) = 0.002% HG LEU 123 - QE LYS+ 38 3.333% * 0.0024% (0.04 1.00 0.02 0.02) = 0.002% Peak 1246 (1.45, 3.02, 42.50 ppm): 39 chemical-shift based assignments, quality = 0.865, support = 3.34, residual support = 90.8: * O T HG2 LYS+ 102 - QE LYS+ 102 2.564% * 68.6970% (1.00 10.0 10.00 4.47 131.86) = 68.697% kept T HG2 LYS+ 102 - QE LYS+ 99 2.564% * 21.2049% (0.68 1.0 10.00 0.91 0.42) = 21.205% kept T HG2 LYS+ 102 - QE LYS+ 38 2.564% * 6.6074% (0.23 1.0 10.00 0.84 0.54) = 6.607% kept HG LEU 40 - QE LYS+ 99 2.564% * 1.4668% (0.55 1.0 1.00 0.78 4.53) = 1.467% kept HG LEU 40 - QE LYS+ 102 2.564% * 1.2308% (0.80 1.0 1.00 0.45 0.02) = 1.231% kept HG LEU 73 - QE LYS+ 102 2.564% * 0.0673% (0.98 1.0 1.00 0.02 0.02) = 0.067% QG LYS+ 66 - QE LYS+ 102 2.564% * 0.0596% (0.87 1.0 1.00 0.02 0.02) = 0.060% HB3 LEU 115 - QE LYS+ 102 2.564% * 0.0550% (0.80 1.0 1.00 0.02 0.02) = 0.055% HB3 LEU 67 - QE LYS+ 102 2.564% * 0.0472% (0.69 1.0 1.00 0.02 0.02) = 0.047% HG LEU 67 - QE LYS+ 102 2.564% * 0.0472% (0.69 1.0 1.00 0.02 0.02) = 0.047% HG LEU 73 - QE LYS+ 99 2.564% * 0.0459% (0.67 1.0 1.00 0.02 0.02) = 0.046% QG LYS+ 66 - QE LYS+ 99 2.564% * 0.0406% (0.59 1.0 1.00 0.02 0.02) = 0.041% HB3 LEU 115 - QE LYS+ 99 2.564% * 0.0375% (0.55 1.0 1.00 0.02 0.02) = 0.038% QB ALA 61 - QE LYS+ 102 2.564% * 0.0361% (0.53 1.0 1.00 0.02 0.02) = 0.036% HB3 LEU 67 - QE LYS+ 99 2.564% * 0.0322% (0.47 1.0 1.00 0.02 0.02) = 0.032% HG LEU 67 - QE LYS+ 99 2.564% * 0.0322% (0.47 1.0 1.00 0.02 0.02) = 0.032% QB ALA 61 - QE LYS+ 99 2.564% * 0.0246% (0.36 1.0 1.00 0.02 0.02) = 0.025% HG LEU 80 - QE LYS+ 102 2.564% * 0.0234% (0.34 1.0 1.00 0.02 0.02) = 0.023% QB ALA 110 - QE LYS+ 102 2.564% * 0.0212% (0.31 1.0 1.00 0.02 0.02) = 0.021% HG12 ILE 19 - QE LYS+ 102 2.564% * 0.0171% (0.25 1.0 1.00 0.02 2.06) = 0.017% QB ALA 120 - QE LYS+ 102 2.564% * 0.0171% (0.25 1.0 1.00 0.02 0.02) = 0.017% HG LEU 115 - QE LYS+ 102 2.564% * 0.0171% (0.25 1.0 1.00 0.02 0.02) = 0.017% HG LEU 80 - QE LYS+ 99 2.564% * 0.0160% (0.23 1.0 1.00 0.02 0.02) = 0.016% HG LEU 73 - QE LYS+ 38 2.564% * 0.0154% (0.22 1.0 1.00 0.02 0.02) = 0.015% QB ALA 110 - QE LYS+ 99 2.564% * 0.0145% (0.21 1.0 1.00 0.02 0.02) = 0.014% QG LYS+ 66 - QE LYS+ 38 2.564% * 0.0136% (0.20 1.0 1.00 0.02 0.02) = 0.014% HB3 LEU 115 - QE LYS+ 38 2.564% * 0.0126% (0.18 1.0 1.00 0.02 0.02) = 0.013% HG LEU 40 - QE LYS+ 38 2.564% * 0.0126% (0.18 1.0 1.00 0.02 1.35) = 0.013% HG12 ILE 19 - QE LYS+ 99 2.564% * 0.0117% (0.17 1.0 1.00 0.02 0.02) = 0.012% QB ALA 120 - QE LYS+ 99 2.564% * 0.0117% (0.17 1.0 1.00 0.02 0.02) = 0.012% HG LEU 115 - QE LYS+ 99 2.564% * 0.0117% (0.17 1.0 1.00 0.02 0.02) = 0.012% HB3 LEU 67 - QE LYS+ 38 2.564% * 0.0108% (0.16 1.0 1.00 0.02 0.02) = 0.011% HG LEU 67 - QE LYS+ 38 2.564% * 0.0108% (0.16 1.0 1.00 0.02 0.02) = 0.011% QB ALA 61 - QE LYS+ 38 2.564% * 0.0083% (0.12 1.0 1.00 0.02 0.02) = 0.008% HG LEU 80 - QE LYS+ 38 2.564% * 0.0054% (0.08 1.0 1.00 0.02 0.02) = 0.005% QB ALA 110 - QE LYS+ 38 2.564% * 0.0049% (0.07 1.0 1.00 0.02 0.02) = 0.005% HG12 ILE 19 - QE LYS+ 38 2.564% * 0.0039% (0.06 1.0 1.00 0.02 0.02) = 0.004% HG LEU 115 - QE LYS+ 38 2.564% * 0.0039% (0.06 1.0 1.00 0.02 0.02) = 0.004% QB ALA 120 - QE LYS+ 38 2.564% * 0.0039% (0.06 1.0 1.00 0.02 0.02) = 0.004% Peak 1247 (1.38, 3.02, 42.50 ppm): 42 chemical-shift based assignments, quality = 0.855, support = 3.25, residual support = 95.2: * O T HG3 LYS+ 102 - QE LYS+ 102 2.381% * 71.5826% (1.00 10.0 10.00 4.12 131.86) = 71.583% kept T HG3 LYS+ 102 - QE LYS+ 99 2.381% * 18.9789% (0.68 1.0 10.00 0.78 0.42) = 18.979% kept QB LEU 98 - QE LYS+ 99 2.381% * 3.1062% (0.23 1.0 1.00 3.73 16.80) = 3.106% kept HG LEU 98 - QE LYS+ 99 2.381% * 1.5405% (0.19 1.0 1.00 2.27 16.80) = 1.541% kept T HG3 LYS+ 65 - QE LYS+ 102 2.381% * 0.7017% (0.98 1.0 10.00 0.02 0.02) = 0.702% T HG3 LYS+ 106 - QE LYS+ 102 2.381% * 0.6771% (0.95 1.0 10.00 0.02 0.02) = 0.677% T HG3 LYS+ 33 - QE LYS+ 102 2.381% * 0.6771% (0.95 1.0 10.00 0.02 0.02) = 0.677% T HG3 LYS+ 65 - QE LYS+ 99 2.381% * 0.4785% (0.67 1.0 10.00 0.02 0.02) = 0.479% T HG3 LYS+ 106 - QE LYS+ 99 2.381% * 0.4618% (0.65 1.0 10.00 0.02 0.02) = 0.462% T HG3 LYS+ 33 - QE LYS+ 99 2.381% * 0.4618% (0.65 1.0 10.00 0.02 0.02) = 0.462% T HG3 LYS+ 102 - QE LYS+ 38 2.381% * 0.1639% (0.23 1.0 10.00 0.02 0.54) = 0.164% T HG3 LYS+ 65 - QE LYS+ 38 2.381% * 0.1606% (0.22 1.0 10.00 0.02 0.02) = 0.161% T HG3 LYS+ 106 - QE LYS+ 38 2.381% * 0.1550% (0.22 1.0 10.00 0.02 0.02) = 0.155% T HG3 LYS+ 33 - QE LYS+ 38 2.381% * 0.1550% (0.22 1.0 10.00 0.02 0.02) = 0.155% HB3 LEU 73 - QE LYS+ 102 2.381% * 0.0714% (1.00 1.0 1.00 0.02 0.02) = 0.071% HB2 LYS+ 112 - QE LYS+ 102 2.381% * 0.0709% (0.99 1.0 1.00 0.02 0.02) = 0.071% HB VAL 42 - QE LYS+ 102 2.381% * 0.0702% (0.98 1.0 1.00 0.02 0.02) = 0.070% HB3 LEU 73 - QE LYS+ 99 2.381% * 0.0487% (0.68 1.0 1.00 0.02 0.02) = 0.049% HB2 LYS+ 112 - QE LYS+ 99 2.381% * 0.0484% (0.68 1.0 1.00 0.02 0.02) = 0.048% HB VAL 42 - QE LYS+ 99 2.381% * 0.0479% (0.67 1.0 1.00 0.02 0.02) = 0.048% QB ALA 12 - QE LYS+ 102 2.381% * 0.0434% (0.61 1.0 1.00 0.02 0.02) = 0.043% QB ALA 12 - QE LYS+ 99 2.381% * 0.0296% (0.41 1.0 1.00 0.02 0.02) = 0.030% HB3 PRO 93 - QE LYS+ 102 2.381% * 0.0294% (0.41 1.0 1.00 0.02 0.02) = 0.029% QB ALA 84 - QE LYS+ 102 2.381% * 0.0269% (0.38 1.0 1.00 0.02 0.02) = 0.027% QB LEU 98 - QE LYS+ 102 2.381% * 0.0244% (0.34 1.0 1.00 0.02 0.02) = 0.024% HB3 PRO 93 - QE LYS+ 99 2.381% * 0.0201% (0.28 1.0 1.00 0.02 0.02) = 0.020% HG LEU 98 - QE LYS+ 102 2.381% * 0.0199% (0.28 1.0 1.00 0.02 0.02) = 0.020% QB ALA 84 - QE LYS+ 99 2.381% * 0.0183% (0.26 1.0 1.00 0.02 0.02) = 0.018% HB3 LEU 73 - QE LYS+ 38 2.381% * 0.0163% (0.23 1.0 1.00 0.02 0.02) = 0.016% HB2 LYS+ 112 - QE LYS+ 38 2.381% * 0.0162% (0.23 1.0 1.00 0.02 0.02) = 0.016% HB VAL 42 - QE LYS+ 38 2.381% * 0.0161% (0.22 1.0 1.00 0.02 0.02) = 0.016% QB ALA 124 - QE LYS+ 102 2.381% * 0.0142% (0.20 1.0 1.00 0.02 0.02) = 0.014% HB3 LYS+ 74 - QE LYS+ 102 2.381% * 0.0110% (0.15 1.0 1.00 0.02 0.02) = 0.011% QB ALA 12 - QE LYS+ 38 2.381% * 0.0099% (0.14 1.0 1.00 0.02 0.02) = 0.010% QB ALA 124 - QE LYS+ 99 2.381% * 0.0097% (0.13 1.0 1.00 0.02 0.02) = 0.010% HB3 LYS+ 74 - QE LYS+ 99 2.381% * 0.0075% (0.11 1.0 1.00 0.02 0.02) = 0.008% HB3 PRO 93 - QE LYS+ 38 2.381% * 0.0067% (0.09 1.0 1.00 0.02 0.02) = 0.007% QB ALA 84 - QE LYS+ 38 2.381% * 0.0061% (0.09 1.0 1.00 0.02 0.02) = 0.006% QB LEU 98 - QE LYS+ 38 2.381% * 0.0056% (0.08 1.0 1.00 0.02 0.02) = 0.006% HG LEU 98 - QE LYS+ 38 2.381% * 0.0046% (0.06 1.0 1.00 0.02 0.02) = 0.005% QB ALA 124 - QE LYS+ 38 2.381% * 0.0032% (0.05 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 74 - QE LYS+ 38 2.381% * 0.0025% (0.04 1.0 1.00 0.02 0.02) = 0.003% Peak 1248 (1.68, 3.02, 42.50 ppm): 36 chemical-shift based assignments, quality = 0.752, support = 3.37, residual support = 112.7: * O T QD LYS+ 102 - QE LYS+ 102 2.778% * 59.9050% (1.00 10.0 10.00 4.12 131.86) = 59.905% kept T QD LYS+ 102 - QE LYS+ 99 2.778% * 17.4578% (0.68 1.0 10.00 0.85 0.42) = 17.458% kept O QD LYS+ 38 - QE LYS+ 38 2.778% * 10.9801% (0.18 10.0 1.00 3.61 185.76) = 10.980% kept O T QD LYS+ 99 - QE LYS+ 99 2.778% * 9.0955% (0.15 10.0 10.00 3.90 145.41) = 9.096% kept T HD2 LYS+ 111 - QE LYS+ 102 2.778% * 0.4115% (0.69 1.0 10.00 0.02 0.02) = 0.411% T QD LYS+ 65 - QE LYS+ 102 2.778% * 0.3392% (0.57 1.0 10.00 0.02 0.02) = 0.339% T HD2 LYS+ 111 - QE LYS+ 99 2.778% * 0.2806% (0.47 1.0 10.00 0.02 0.02) = 0.281% T QD LYS+ 65 - QE LYS+ 99 2.778% * 0.2313% (0.39 1.0 10.00 0.02 0.02) = 0.231% T QD LYS+ 106 - QE LYS+ 102 2.778% * 0.1494% (0.25 1.0 10.00 0.02 0.02) = 0.149% T QD LYS+ 102 - QE LYS+ 38 2.778% * 0.1371% (0.23 1.0 10.00 0.02 0.54) = 0.137% T QD LYS+ 99 - QE LYS+ 102 2.778% * 0.1334% (0.22 1.0 10.00 0.02 0.42) = 0.133% T QD LYS+ 106 - QE LYS+ 99 2.778% * 0.1019% (0.17 1.0 10.00 0.02 0.02) = 0.102% T HD2 LYS+ 111 - QE LYS+ 38 2.778% * 0.0942% (0.16 1.0 10.00 0.02 0.02) = 0.094% T QD LYS+ 65 - QE LYS+ 38 2.778% * 0.0776% (0.13 1.0 10.00 0.02 0.02) = 0.078% HG3 PRO 93 - QE LYS+ 102 2.778% * 0.0567% (0.95 1.0 1.00 0.02 0.02) = 0.057% HB2 LEU 123 - QE LYS+ 102 2.778% * 0.0553% (0.92 1.0 1.00 0.02 0.02) = 0.055% QD LYS+ 38 - QE LYS+ 102 2.778% * 0.0480% (0.80 1.0 1.00 0.02 0.54) = 0.048% HB VAL 83 - QE LYS+ 102 2.778% * 0.0388% (0.65 1.0 1.00 0.02 0.02) = 0.039% HG3 PRO 93 - QE LYS+ 99 2.778% * 0.0386% (0.65 1.0 1.00 0.02 0.02) = 0.039% HB2 LEU 123 - QE LYS+ 99 2.778% * 0.0377% (0.63 1.0 1.00 0.02 0.02) = 0.038% T QD LYS+ 106 - QE LYS+ 38 2.778% * 0.0342% (0.06 1.0 10.00 0.02 0.02) = 0.034% HB3 MET 92 - QE LYS+ 102 2.778% * 0.0339% (0.57 1.0 1.00 0.02 0.02) = 0.034% QD LYS+ 38 - QE LYS+ 99 2.778% * 0.0327% (0.55 1.0 1.00 0.02 0.62) = 0.033% HB2 LYS+ 121 - QE LYS+ 102 2.778% * 0.0315% (0.53 1.0 1.00 0.02 0.02) = 0.032% T QD LYS+ 99 - QE LYS+ 38 2.778% * 0.0305% (0.05 1.0 10.00 0.02 0.62) = 0.031% HB VAL 83 - QE LYS+ 99 2.778% * 0.0264% (0.44 1.0 1.00 0.02 0.02) = 0.026% HB2 LEU 73 - QE LYS+ 102 2.778% * 0.0246% (0.41 1.0 1.00 0.02 0.02) = 0.025% HB3 MET 92 - QE LYS+ 99 2.778% * 0.0231% (0.39 1.0 1.00 0.02 0.02) = 0.023% HB2 LYS+ 121 - QE LYS+ 99 2.778% * 0.0215% (0.36 1.0 1.00 0.02 0.02) = 0.021% HB2 LEU 73 - QE LYS+ 99 2.778% * 0.0168% (0.28 1.0 1.00 0.02 0.02) = 0.017% HG3 PRO 93 - QE LYS+ 38 2.778% * 0.0130% (0.22 1.0 1.00 0.02 0.02) = 0.013% HB2 LEU 123 - QE LYS+ 38 2.778% * 0.0127% (0.21 1.0 1.00 0.02 0.02) = 0.013% HB VAL 83 - QE LYS+ 38 2.778% * 0.0089% (0.15 1.0 1.00 0.02 0.02) = 0.009% HB3 MET 92 - QE LYS+ 38 2.778% * 0.0078% (0.13 1.0 1.00 0.02 0.02) = 0.008% HB2 LYS+ 121 - QE LYS+ 38 2.778% * 0.0072% (0.12 1.0 1.00 0.02 0.02) = 0.007% HB2 LEU 73 - QE LYS+ 38 2.778% * 0.0056% (0.09 1.0 1.00 0.02 0.02) = 0.006% Peak 1249 (3.02, 3.02, 42.50 ppm): 3 diagonal assignments: * QE LYS+ 102 - QE LYS+ 102 (1.00) kept QE LYS+ 99 - QE LYS+ 99 (0.47) kept QE LYS+ 38 - QE LYS+ 38 (0.21) kept Peak 1250 (4.28, 4.28, 62.30 ppm): 2 diagonal assignments: * HA ILE 103 - HA ILE 103 (1.00) kept HA THR 39 - HA THR 39 (0.24) kept Peak 1251 (1.86, 4.28, 62.30 ppm): 26 chemical-shift based assignments, quality = 0.857, support = 5.54, residual support = 114.1: * O T HB ILE 103 - HA ILE 103 3.846% * 81.2383% (1.00 10.0 10.00 5.65 117.20) = 81.238% kept O T HG12 ILE 103 - HA ILE 103 3.846% * 16.0770% (0.20 10.0 10.00 5.86 117.20) = 16.077% kept HB3 ASP- 105 - HA ILE 103 3.846% * 1.3194% (0.99 1.0 1.00 0.33 1.84) = 1.319% kept QB LYS+ 106 - HA ILE 103 3.846% * 0.3820% (0.80 1.0 1.00 0.12 0.02) = 0.382% T HB ILE 103 - HA THR 39 3.846% * 0.2684% (0.33 1.0 10.00 0.02 0.02) = 0.268% HG3 PRO 68 - HA ILE 103 3.846% * 0.0811% (1.00 1.0 1.00 0.02 0.02) = 0.081% HG2 ARG+ 54 - HA ILE 103 3.846% * 0.0811% (1.00 1.0 1.00 0.02 0.02) = 0.081% QB LYS+ 33 - HA ILE 103 3.846% * 0.0768% (0.95 1.0 1.00 0.02 0.02) = 0.077% HB3 GLN 90 - HA ILE 103 3.846% * 0.0729% (0.90 1.0 1.00 0.02 0.88) = 0.073% QB LYS+ 81 - HA ILE 103 3.846% * 0.0679% (0.84 1.0 1.00 0.02 0.02) = 0.068% HG LEU 123 - HA ILE 103 3.846% * 0.0334% (0.41 1.0 1.00 0.02 0.02) = 0.033% HB3 PRO 52 - HA ILE 103 3.846% * 0.0334% (0.41 1.0 1.00 0.02 0.02) = 0.033% HB ILE 56 - HA ILE 103 3.846% * 0.0305% (0.38 1.0 1.00 0.02 0.02) = 0.030% HG3 PRO 68 - HA THR 39 3.846% * 0.0268% (0.33 1.0 1.00 0.02 0.02) = 0.027% HG2 ARG+ 54 - HA THR 39 3.846% * 0.0268% (0.33 1.0 1.00 0.02 0.23) = 0.027% HB3 ASP- 105 - HA THR 39 3.846% * 0.0266% (0.33 1.0 1.00 0.02 0.02) = 0.027% QB LYS+ 33 - HA THR 39 3.846% * 0.0254% (0.31 1.0 1.00 0.02 0.02) = 0.025% HB3 GLN 90 - HA THR 39 3.846% * 0.0241% (0.30 1.0 1.00 0.02 0.02) = 0.024% QB LYS+ 81 - HA THR 39 3.846% * 0.0224% (0.28 1.0 1.00 0.02 0.02) = 0.022% QB LYS+ 106 - HA THR 39 3.846% * 0.0215% (0.26 1.0 1.00 0.02 0.02) = 0.021% HB3 LYS+ 38 - HA ILE 103 3.846% * 0.0203% (0.25 1.0 1.00 0.02 0.02) = 0.020% HG LEU 123 - HA THR 39 3.846% * 0.0110% (0.14 1.0 1.00 0.02 0.02) = 0.011% HB3 PRO 52 - HA THR 39 3.846% * 0.0110% (0.14 1.0 1.00 0.02 0.02) = 0.011% HB ILE 56 - HA THR 39 3.846% * 0.0101% (0.12 1.0 1.00 0.02 0.02) = 0.010% HB3 LYS+ 38 - HA THR 39 3.846% * 0.0067% (0.08 1.0 1.00 0.02 21.16) = 0.007% HG12 ILE 103 - HA THR 39 3.846% * 0.0053% (0.07 1.0 1.00 0.02 0.02) = 0.005% Peak 1252 (0.98, 4.28, 62.30 ppm): 16 chemical-shift based assignments, quality = 0.784, support = 5.02, residual support = 108.4: * O T QG2 ILE 103 - HA ILE 103 6.250% * 63.3905% (1.00 10.0 10.00 5.55 117.20) = 63.390% kept T QD1 ILE 103 - HA ILE 103 6.250% * 28.4200% (0.45 1.0 10.00 4.80 117.20) = 28.420% kept QD2 LEU 40 - HA THR 39 6.250% * 3.5400% (0.32 1.0 1.00 3.50 21.65) = 3.540% kept T QG2 ILE 103 - HA THR 39 6.250% * 3.4682% (0.33 1.0 10.00 0.33 0.02) = 3.468% kept QD1 LEU 67 - HA ILE 103 6.250% * 0.5523% (0.98 1.0 1.00 0.18 0.02) = 0.552% QD2 LEU 40 - HA ILE 103 6.250% * 0.3261% (0.97 1.0 1.00 0.11 0.02) = 0.326% T QD1 ILE 103 - HA THR 39 6.250% * 0.0939% (0.15 1.0 10.00 0.02 0.02) = 0.094% HG3 LYS+ 74 - HA ILE 103 6.250% * 0.0621% (0.98 1.0 1.00 0.02 0.02) = 0.062% QD2 LEU 71 - HA ILE 103 6.250% * 0.0359% (0.57 1.0 1.00 0.02 0.02) = 0.036% HB VAL 75 - HA ILE 103 6.250% * 0.0261% (0.41 1.0 1.00 0.02 0.02) = 0.026% QD1 LEU 67 - HA THR 39 6.250% * 0.0205% (0.32 1.0 1.00 0.02 0.02) = 0.021% HG3 LYS+ 74 - HA THR 39 6.250% * 0.0205% (0.32 1.0 1.00 0.02 0.02) = 0.021% QG2 ILE 119 - HA ILE 103 6.250% * 0.0176% (0.28 1.0 1.00 0.02 0.02) = 0.018% QD2 LEU 71 - HA THR 39 6.250% * 0.0119% (0.19 1.0 1.00 0.02 0.02) = 0.012% HB VAL 75 - HA THR 39 6.250% * 0.0086% (0.14 1.0 1.00 0.02 0.02) = 0.009% QG2 ILE 119 - HA THR 39 6.250% * 0.0058% (0.09 1.0 1.00 0.02 0.02) = 0.006% Peak 1253 (0.96, 4.28, 62.30 ppm): 14 chemical-shift based assignments, quality = 0.761, support = 4.83, residual support = 114.2: * T QD1 ILE 103 - HA ILE 103 7.143% * 76.7078% (0.92 1.0 10.00 4.80 117.20) = 76.708% kept O T QG2 ILE 103 - HA ILE 103 7.143% * 20.7203% (0.25 10.0 10.00 5.55 117.20) = 20.720% kept T QG2 ILE 103 - HA THR 39 7.143% * 1.1337% (0.08 1.0 10.00 0.33 0.02) = 1.134% kept QD2 LEU 40 - HA THR 39 7.143% * 0.7419% (0.05 1.0 1.00 3.50 21.65) = 0.742% T QD1 ILE 103 - HA THR 39 7.143% * 0.2534% (0.30 1.0 10.00 0.02 0.02) = 0.253% QD1 LEU 67 - HA ILE 103 7.143% * 0.1293% (0.18 1.0 1.00 0.18 0.02) = 0.129% QG2 ILE 119 - HA ILE 103 7.143% * 0.0829% (1.00 1.0 1.00 0.02 0.02) = 0.083% QD2 LEU 71 - HA ILE 103 7.143% * 0.0694% (0.84 1.0 1.00 0.02 0.02) = 0.069% QD2 LEU 40 - HA ILE 103 7.143% * 0.0684% (0.15 1.0 1.00 0.11 0.02) = 0.068% HG3 LYS+ 74 - HA ILE 103 7.143% * 0.0283% (0.34 1.0 1.00 0.02 0.02) = 0.028% QG2 ILE 119 - HA THR 39 7.143% * 0.0274% (0.33 1.0 1.00 0.02 0.02) = 0.027% QD2 LEU 71 - HA THR 39 7.143% * 0.0229% (0.28 1.0 1.00 0.02 0.02) = 0.023% HG3 LYS+ 74 - HA THR 39 7.143% * 0.0094% (0.11 1.0 1.00 0.02 0.02) = 0.009% QD1 LEU 67 - HA THR 39 7.143% * 0.0048% (0.06 1.0 1.00 0.02 0.02) = 0.005% Peak 1254 (4.28, 1.86, 38.31 ppm): 12 chemical-shift based assignments, quality = 0.987, support = 5.57, residual support = 115.6: * O T HA ILE 103 - HB ILE 103 8.333% * 98.6567% (1.00 10.0 10.00 5.65 117.20) = 98.657% kept T HA THR 39 - HB ILE 103 8.333% * 0.7164% (0.73 1.0 10.00 0.02 0.02) = 0.716% HB THR 77 - HB ILE 103 8.333% * 0.0967% (0.98 1.0 1.00 0.02 0.02) = 0.097% HA SER 85 - HB ILE 103 8.333% * 0.0967% (0.98 1.0 1.00 0.02 0.02) = 0.097% HA ASP- 44 - HB ILE 103 8.333% * 0.0933% (0.95 1.0 1.00 0.02 0.02) = 0.093% HA MET 11 - HB ILE 103 8.333% * 0.0911% (0.92 1.0 1.00 0.02 0.02) = 0.091% HA GLU- 79 - HB ILE 103 8.333% * 0.0790% (0.80 1.0 1.00 0.02 0.02) = 0.079% HA1 GLY 51 - HB ILE 103 8.333% * 0.0598% (0.61 1.0 1.00 0.02 0.02) = 0.060% HA ALA 57 - HB ILE 103 8.333% * 0.0305% (0.31 1.0 1.00 0.02 0.02) = 0.030% HA ALA 12 - HB ILE 103 8.333% * 0.0305% (0.31 1.0 1.00 0.02 0.02) = 0.030% HA ASP- 86 - HB ILE 103 8.333% * 0.0274% (0.28 1.0 1.00 0.02 0.02) = 0.027% HA GLU- 14 - HB ILE 103 8.333% * 0.0220% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 1255 (1.86, 1.86, 38.31 ppm): 1 diagonal assignment: * HB ILE 103 - HB ILE 103 (1.00) kept Peak 1256 (0.98, 1.86, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.82, support = 4.98, residual support = 115.9: * O T QG2 ILE 103 - HB ILE 103 12.500% * 68.2862% (1.00 10.0 10.00 5.19 117.20) = 68.286% kept O T QD1 ILE 103 - HB ILE 103 12.500% * 30.6149% (0.45 10.0 10.00 4.67 117.20) = 30.615% kept QD1 LEU 67 - HB ILE 103 12.500% * 0.5949% (0.98 1.0 1.00 0.18 0.02) = 0.595% QD2 LEU 40 - HB ILE 103 12.500% * 0.3513% (0.97 1.0 1.00 0.11 0.02) = 0.351% HG3 LYS+ 74 - HB ILE 103 12.500% * 0.0669% (0.98 1.0 1.00 0.02 0.02) = 0.067% QD2 LEU 71 - HB ILE 103 12.500% * 0.0387% (0.57 1.0 1.00 0.02 0.02) = 0.039% HB VAL 75 - HB ILE 103 12.500% * 0.0281% (0.41 1.0 1.00 0.02 0.02) = 0.028% QG2 ILE 119 - HB ILE 103 12.500% * 0.0190% (0.28 1.0 1.00 0.02 0.02) = 0.019% Peak 1257 (0.96, 1.86, 38.31 ppm): 7 chemical-shift based assignments, quality = 0.777, support = 4.76, residual support = 116.8: * O T QD1 ILE 103 - HB ILE 103 14.286% * 78.4281% (0.92 10.0 10.00 4.67 117.20) = 78.428% kept O T QG2 ILE 103 - HB ILE 103 14.286% * 21.1850% (0.25 10.0 10.00 5.19 117.20) = 21.185% kept QD1 LEU 67 - HB ILE 103 14.286% * 0.1322% (0.18 1.0 1.00 0.18 0.02) = 0.132% QG2 ILE 119 - HB ILE 103 14.286% * 0.0848% (1.00 1.0 1.00 0.02 0.02) = 0.085% QD2 LEU 71 - HB ILE 103 14.286% * 0.0710% (0.84 1.0 1.00 0.02 0.02) = 0.071% QD2 LEU 40 - HB ILE 103 14.286% * 0.0699% (0.15 1.0 1.00 0.11 0.02) = 0.070% HG3 LYS+ 74 - HB ILE 103 14.286% * 0.0290% (0.34 1.0 1.00 0.02 0.02) = 0.029% Peak 1258 (4.28, 0.98, 18.17 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.96, residual support = 104.0: * O T HA ILE 103 - QG2 ILE 103 8.333% * 88.7620% (1.00 10.0 10.00 5.55 117.20) = 88.762% kept T HA THR 39 - QG2 ILE 103 8.333% * 10.6739% (0.73 1.0 10.00 0.33 0.02) = 10.674% kept HB THR 77 - QG2 ILE 103 8.333% * 0.0870% (0.98 1.0 1.00 0.02 0.02) = 0.087% HA SER 85 - QG2 ILE 103 8.333% * 0.0870% (0.98 1.0 1.00 0.02 0.02) = 0.087% HA ASP- 44 - QG2 ILE 103 8.333% * 0.0840% (0.95 1.0 1.00 0.02 0.02) = 0.084% HA MET 11 - QG2 ILE 103 8.333% * 0.0819% (0.92 1.0 1.00 0.02 0.02) = 0.082% HA GLU- 79 - QG2 ILE 103 8.333% * 0.0711% (0.80 1.0 1.00 0.02 0.02) = 0.071% HA1 GLY 51 - QG2 ILE 103 8.333% * 0.0538% (0.61 1.0 1.00 0.02 0.02) = 0.054% HA ALA 57 - QG2 ILE 103 8.333% * 0.0274% (0.31 1.0 1.00 0.02 0.02) = 0.027% HA ALA 12 - QG2 ILE 103 8.333% * 0.0274% (0.31 1.0 1.00 0.02 0.02) = 0.027% HA ASP- 86 - QG2 ILE 103 8.333% * 0.0247% (0.28 1.0 1.00 0.02 0.02) = 0.025% HA GLU- 14 - QG2 ILE 103 8.333% * 0.0198% (0.22 1.0 1.00 0.02 0.02) = 0.020% Peak 1259 (1.86, 0.98, 18.17 ppm): 13 chemical-shift based assignments, quality = 0.868, support = 4.94, residual support = 109.5: * O T HB ILE 103 - QG2 ILE 103 7.692% * 77.9232% (1.00 10.0 10.00 5.19 117.20) = 77.923% kept O T HG12 ILE 103 - QG2 ILE 103 7.692% * 15.4209% (0.20 10.0 10.00 5.50 117.20) = 15.421% kept HB3 ASP- 105 - QG2 ILE 103 7.692% * 3.7955% (0.99 1.0 1.00 0.98 1.84) = 3.796% kept QB LYS+ 106 - QG2 ILE 103 7.692% * 1.2373% (0.80 1.0 1.00 0.40 0.02) = 1.237% kept HB3 GLN 90 - QG2 ILE 103 7.692% * 1.2160% (0.90 1.0 1.00 0.35 0.88) = 1.216% kept HG3 PRO 68 - QG2 ILE 103 7.692% * 0.0778% (1.00 1.0 1.00 0.02 0.02) = 0.078% HG2 ARG+ 54 - QG2 ILE 103 7.692% * 0.0778% (1.00 1.0 1.00 0.02 0.02) = 0.078% QB LYS+ 33 - QG2 ILE 103 7.692% * 0.0737% (0.95 1.0 1.00 0.02 0.02) = 0.074% QB LYS+ 81 - QG2 ILE 103 7.692% * 0.0651% (0.84 1.0 1.00 0.02 0.02) = 0.065% HG LEU 123 - QG2 ILE 103 7.692% * 0.0320% (0.41 1.0 1.00 0.02 0.02) = 0.032% HB3 PRO 52 - QG2 ILE 103 7.692% * 0.0320% (0.41 1.0 1.00 0.02 0.02) = 0.032% HB ILE 56 - QG2 ILE 103 7.692% * 0.0292% (0.38 1.0 1.00 0.02 0.02) = 0.029% HB3 LYS+ 38 - QG2 ILE 103 7.692% * 0.0194% (0.25 1.0 1.00 0.02 0.02) = 0.019% Peak 1260 (0.98, 0.98, 18.17 ppm): 1 diagonal assignment: * QG2 ILE 103 - QG2 ILE 103 (1.00) kept Peak 1261 (0.96, 0.98, 18.17 ppm): 1 diagonal assignment: QG2 ILE 103 - QG2 ILE 103 (0.25) kept Reference assignment not found: QD1 ILE 103 - QG2 ILE 103 Peak 1262 (4.28, 0.96, 13.94 ppm): 12 chemical-shift based assignments, quality = 0.904, support = 4.69, residual support = 114.8: * T HA ILE 103 - QD1 ILE 103 8.333% * 97.9074% (0.92 10.00 4.80 117.20) = 97.907% kept HA ASP- 86 - QD1 ILE 103 8.333% * 0.7867% (0.26 1.00 0.58 0.02) = 0.787% T HA THR 39 - QD1 ILE 103 8.333% * 0.7110% (0.67 10.00 0.02 0.02) = 0.711% HA SER 85 - QD1 ILE 103 8.333% * 0.0960% (0.90 1.00 0.02 0.02) = 0.096% HB THR 77 - QD1 ILE 103 8.333% * 0.0960% (0.90 1.00 0.02 0.02) = 0.096% HA ASP- 44 - QD1 ILE 103 8.333% * 0.0926% (0.87 1.00 0.02 0.02) = 0.093% HA MET 11 - QD1 ILE 103 8.333% * 0.0904% (0.85 1.00 0.02 0.02) = 0.090% HA GLU- 79 - QD1 ILE 103 8.333% * 0.0784% (0.74 1.00 0.02 0.02) = 0.078% HA1 GLY 51 - QD1 ILE 103 8.333% * 0.0594% (0.56 1.00 0.02 0.02) = 0.059% HA ALA 57 - QD1 ILE 103 8.333% * 0.0302% (0.28 1.00 0.02 0.02) = 0.030% HA ALA 12 - QD1 ILE 103 8.333% * 0.0302% (0.28 1.00 0.02 0.02) = 0.030% HA GLU- 14 - QD1 ILE 103 8.333% * 0.0218% (0.21 1.00 0.02 0.02) = 0.022% Peak 1263 (1.86, 0.96, 13.94 ppm): 13 chemical-shift based assignments, quality = 0.795, support = 4.47, residual support = 112.6: * O T HB ILE 103 - QD1 ILE 103 7.692% * 80.1464% (0.92 10.0 10.00 4.67 117.20) = 80.146% kept O T HG12 ILE 103 - QD1 ILE 103 7.692% * 15.8609% (0.18 10.0 10.00 4.43 117.20) = 15.861% kept HB3 GLN 90 - QD1 ILE 103 7.692% * 3.1178% (0.83 1.0 1.00 0.87 0.88) = 3.118% kept QB LYS+ 106 - QD1 ILE 103 7.692% * 0.3769% (0.74 1.0 1.00 0.12 0.02) = 0.377% HG3 PRO 68 - QD1 ILE 103 7.692% * 0.0800% (0.92 1.0 1.00 0.02 0.02) = 0.080% HG2 ARG+ 54 - QD1 ILE 103 7.692% * 0.0800% (0.92 1.0 1.00 0.02 0.02) = 0.080% HB3 ASP- 105 - QD1 ILE 103 7.692% * 0.0794% (0.91 1.0 1.00 0.02 1.84) = 0.079% QB LYS+ 33 - QD1 ILE 103 7.692% * 0.0758% (0.87 1.0 1.00 0.02 0.02) = 0.076% QB LYS+ 81 - QD1 ILE 103 7.692% * 0.0669% (0.77 1.0 1.00 0.02 0.02) = 0.067% HG LEU 123 - QD1 ILE 103 7.692% * 0.0329% (0.38 1.0 1.00 0.02 0.02) = 0.033% HB3 PRO 52 - QD1 ILE 103 7.692% * 0.0329% (0.38 1.0 1.00 0.02 0.02) = 0.033% HB ILE 56 - QD1 ILE 103 7.692% * 0.0301% (0.35 1.0 1.00 0.02 0.02) = 0.030% HB3 LYS+ 38 - QD1 ILE 103 7.692% * 0.0200% (0.23 1.0 1.00 0.02 0.02) = 0.020% Peak 1264 (0.98, 0.96, 13.94 ppm): 1 diagonal assignment: QD1 ILE 103 - QD1 ILE 103 (0.41) kept Reference assignment not found: QG2 ILE 103 - QD1 ILE 103 Peak 1265 (0.96, 0.96, 13.94 ppm): 1 diagonal assignment: * QD1 ILE 103 - QD1 ILE 103 (0.85) kept Peak 1266 (4.32, 4.32, 55.17 ppm): 1 diagonal assignment: * HA LEU 104 - HA LEU 104 (1.00) kept Peak 1267 (1.04, 4.32, 55.17 ppm): 5 chemical-shift based assignments, quality = 0.859, support = 5.88, residual support = 173.8: * O T HB2 LEU 104 - HA LEU 104 20.000% * 98.2867% (0.87 10.0 10.00 5.98 176.85) = 98.287% kept QD1 ILE 119 - HA LEU 104 20.000% * 1.5245% (0.56 1.0 1.00 0.48 1.00) = 1.524% kept QG2 VAL 108 - HA LEU 104 20.000% * 0.1094% (0.96 1.0 1.00 0.02 0.02) = 0.109% HG3 LYS+ 112 - HA LEU 104 20.000% * 0.0596% (0.52 1.0 1.00 0.02 0.02) = 0.060% HG LEU 63 - HA LEU 104 20.000% * 0.0198% (0.17 1.0 1.00 0.02 0.25) = 0.020% Peak 1268 (0.86, 4.32, 55.17 ppm): 6 chemical-shift based assignments, quality = 0.753, support = 5.2, residual support = 173.1: * O T HB3 LEU 104 - HA LEU 104 16.667% * 97.8608% (0.76 10.0 10.00 5.31 176.85) = 97.861% kept HB3 LEU 63 - HA LEU 104 16.667% * 1.6469% (0.41 1.0 1.00 0.63 0.25) = 1.647% kept QD1 LEU 71 - HA LEU 104 16.667% * 0.1269% (0.99 1.0 1.00 0.02 0.02) = 0.127% QD1 LEU 123 - HA LEU 104 16.667% * 0.1269% (0.99 1.0 1.00 0.02 0.02) = 0.127% QG1 VAL 70 - HA LEU 104 16.667% * 0.1236% (0.96 1.0 1.00 0.02 0.02) = 0.124% QG1 VAL 18 - HA LEU 104 16.667% * 0.1148% (0.89 1.0 1.00 0.02 0.02) = 0.115% Peak 1269 (1.53, 4.32, 55.17 ppm): 9 chemical-shift based assignments, quality = 0.988, support = 5.53, residual support = 175.1: * O T HG LEU 104 - HA LEU 104 11.111% * 99.0223% (1.00 10.0 10.00 5.58 176.85) = 99.022% kept HG2 LYS+ 33 - HA LEU 104 11.111% * 0.5432% (0.37 1.0 1.00 0.29 0.02) = 0.543% HB3 LYS+ 121 - HA LEU 104 11.111% * 0.0990% (1.00 1.0 1.00 0.02 0.02) = 0.099% HB3 LYS+ 111 - HA LEU 104 11.111% * 0.0971% (0.98 1.0 1.00 0.02 0.02) = 0.097% HD3 LYS+ 74 - HA LEU 104 11.111% * 0.0956% (0.96 1.0 1.00 0.02 0.14) = 0.096% QD LYS+ 66 - HA LEU 104 11.111% * 0.0680% (0.69 1.0 1.00 0.02 0.02) = 0.068% HD2 LYS+ 121 - HA LEU 104 11.111% * 0.0306% (0.31 1.0 1.00 0.02 0.02) = 0.031% HG2 LYS+ 65 - HA LEU 104 11.111% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.025% QG2 THR 26 - HA LEU 104 11.111% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 1270 (0.60, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.855, support = 4.41, residual support = 142.8: * T QD1 LEU 104 - HA LEU 104 14.286% * 80.7231% (0.96 10.00 5.31 176.85) = 80.723% kept T QD1 LEU 63 - HA LEU 104 14.286% * 13.5937% (0.41 10.00 0.79 0.25) = 13.594% kept T QD1 LEU 73 - HA LEU 104 14.286% * 5.4588% (0.41 10.00 0.32 0.20) = 5.459% kept QG1 VAL 83 - HA LEU 104 14.286% * 0.0726% (0.87 1.00 0.02 0.02) = 0.073% QD2 LEU 80 - HA LEU 104 14.286% * 0.0670% (0.80 1.00 0.02 0.02) = 0.067% QD2 LEU 115 - HA LEU 104 14.286% * 0.0639% (0.76 1.00 0.02 0.02) = 0.064% QG2 ILE 89 - HA LEU 104 14.286% * 0.0209% (0.25 1.00 0.02 0.02) = 0.021% Peak 1271 (0.73, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.827, support = 4.78, residual support = 136.4: * T QD2 LEU 104 - HA LEU 104 14.286% * 75.6391% (1.00 10.00 5.46 176.85) = 75.639% kept T QD1 LEU 98 - HA LEU 104 14.286% * 23.3458% (0.31 10.00 2.80 11.45) = 23.346% kept T QG2 VAL 18 - HA LEU 104 14.286% * 0.4282% (0.56 10.00 0.02 0.02) = 0.428% QD1 ILE 19 - HA LEU 104 14.286% * 0.3594% (0.96 1.00 0.10 0.02) = 0.359% T QG1 VAL 41 - HA LEU 104 14.286% * 0.1497% (0.20 10.00 0.02 0.02) = 0.150% QG2 THR 46 - HA LEU 104 14.286% * 0.0520% (0.69 1.00 0.02 0.02) = 0.052% QG1 VAL 43 - HA LEU 104 14.286% * 0.0258% (0.34 1.00 0.02 0.13) = 0.026% Peak 1272 (4.32, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.863, support = 5.96, residual support = 176.4: * O T HA LEU 104 - HB2 LEU 104 20.000% * 99.7454% (0.87 10.0 10.00 5.98 176.85) = 99.745% kept HA GLU- 14 - HB2 LEU 104 20.000% * 0.0764% (0.66 1.0 1.00 0.02 0.02) = 0.076% HA ASP- 86 - HB2 LEU 104 20.000% * 0.0687% (0.60 1.0 1.00 0.02 0.02) = 0.069% HA ALA 12 - HB2 LEU 104 20.000% * 0.0647% (0.56 1.0 1.00 0.02 0.02) = 0.065% HA TRP 87 - HB2 LEU 104 20.000% * 0.0448% (0.39 1.0 1.00 0.02 0.02) = 0.045% Peak 1273 (1.04, 1.04, 43.48 ppm): 1 diagonal assignment: * HB2 LEU 104 - HB2 LEU 104 (0.75) kept Peak 1274 (0.86, 1.04, 43.48 ppm): 6 chemical-shift based assignments, quality = 0.659, support = 5.36, residual support = 175.9: * O T HB3 LEU 104 - HB2 LEU 104 16.667% * 99.4463% (0.66 10.0 10.00 5.39 176.85) = 99.446% kept QD1 LEU 71 - HB2 LEU 104 16.667% * 0.1290% (0.86 1.0 1.00 0.02 0.02) = 0.129% QD1 LEU 123 - HB2 LEU 104 16.667% * 0.1290% (0.86 1.0 1.00 0.02 0.02) = 0.129% QG1 VAL 70 - HB2 LEU 104 16.667% * 0.1256% (0.84 1.0 1.00 0.02 0.02) = 0.126% QG1 VAL 18 - HB2 LEU 104 16.667% * 0.1167% (0.78 1.0 1.00 0.02 0.02) = 0.117% HB3 LEU 63 - HB2 LEU 104 16.667% * 0.0535% (0.36 1.0 1.00 0.02 0.25) = 0.053% Peak 1275 (1.53, 1.04, 43.48 ppm): 9 chemical-shift based assignments, quality = 0.858, support = 5.68, residual support = 174.9: * O T HG LEU 104 - HB2 LEU 104 11.111% * 98.8960% (0.87 10.0 10.00 5.75 176.85) = 98.896% kept HG2 LYS+ 33 - HB2 LEU 104 11.111% * 0.6700% (0.33 1.0 1.00 0.36 0.02) = 0.670% HB3 LYS+ 121 - HB2 LEU 104 11.111% * 0.0989% (0.87 1.0 1.00 0.02 0.02) = 0.099% HB3 LYS+ 111 - HB2 LEU 104 11.111% * 0.0969% (0.85 1.0 1.00 0.02 0.02) = 0.097% HD3 LYS+ 74 - HB2 LEU 104 11.111% * 0.0954% (0.84 1.0 1.00 0.02 0.14) = 0.095% QD LYS+ 66 - HB2 LEU 104 11.111% * 0.0679% (0.60 1.0 1.00 0.02 0.02) = 0.068% HD2 LYS+ 121 - HB2 LEU 104 11.111% * 0.0305% (0.27 1.0 1.00 0.02 0.02) = 0.031% HG2 LYS+ 65 - HB2 LEU 104 11.111% * 0.0247% (0.22 1.0 1.00 0.02 0.02) = 0.025% QG2 THR 26 - HB2 LEU 104 11.111% * 0.0196% (0.17 1.0 1.00 0.02 0.02) = 0.020% Peak 1276 (0.60, 1.04, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.739, support = 4.43, residual support = 141.1: * O T QD1 LEU 104 - HB2 LEU 104 14.286% * 79.7513% (0.84 10.0 10.00 5.39 176.85) = 79.751% kept T QD1 LEU 63 - HB2 LEU 104 14.286% * 13.7256% (0.36 1.0 10.00 0.81 0.25) = 13.726% kept T QD1 LEU 73 - HB2 LEU 104 14.286% * 6.3014% (0.36 1.0 10.00 0.37 0.20) = 6.301% kept QG1 VAL 83 - HB2 LEU 104 14.286% * 0.0717% (0.75 1.0 1.00 0.02 0.02) = 0.072% QD2 LEU 80 - HB2 LEU 104 14.286% * 0.0662% (0.69 1.0 1.00 0.02 0.02) = 0.066% QD2 LEU 115 - HB2 LEU 104 14.286% * 0.0632% (0.66 1.0 1.00 0.02 0.02) = 0.063% QG2 ILE 89 - HB2 LEU 104 14.286% * 0.0206% (0.22 1.0 1.00 0.02 0.02) = 0.021% Peak 1277 (0.73, 1.04, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.825, support = 5.54, residual support = 165.8: * O T QD2 LEU 104 - HB2 LEU 104 14.286% * 93.4263% (0.87 10.0 10.00 5.72 176.85) = 93.426% kept QD1 LEU 98 - HB2 LEU 104 14.286% * 5.3199% (0.27 1.0 1.00 3.69 11.45) = 5.320% kept T QG2 VAL 18 - HB2 LEU 104 14.286% * 0.5289% (0.49 1.0 10.00 0.02 0.02) = 0.529% QD1 ILE 19 - HB2 LEU 104 14.286% * 0.4439% (0.84 1.0 1.00 0.10 0.02) = 0.444% T QG1 VAL 41 - HB2 LEU 104 14.286% * 0.1849% (0.17 1.0 10.00 0.02 0.02) = 0.185% QG2 THR 46 - HB2 LEU 104 14.286% * 0.0642% (0.60 1.0 1.00 0.02 0.02) = 0.064% QG1 VAL 43 - HB2 LEU 104 14.286% * 0.0319% (0.30 1.0 1.00 0.02 0.13) = 0.032% Peak 1278 (4.32, 0.86, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.761, support = 5.29, residual support = 176.4: * O T HA LEU 104 - HB3 LEU 104 20.000% * 99.7454% (0.76 10.0 10.00 5.31 176.85) = 99.745% kept HA GLU- 14 - HB3 LEU 104 20.000% * 0.0764% (0.58 1.0 1.00 0.02 0.02) = 0.076% HA ASP- 86 - HB3 LEU 104 20.000% * 0.0687% (0.52 1.0 1.00 0.02 0.02) = 0.069% HA ALA 12 - HB3 LEU 104 20.000% * 0.0647% (0.49 1.0 1.00 0.02 0.02) = 0.065% HA TRP 87 - HB3 LEU 104 20.000% * 0.0448% (0.34 1.0 1.00 0.02 0.02) = 0.045% Peak 1279 (1.04, 0.86, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.658, support = 5.3, residual support = 173.8: * O T HB2 LEU 104 - HB3 LEU 104 20.000% * 98.2633% (0.66 10.0 10.00 5.39 176.85) = 98.263% kept QD1 ILE 119 - HB3 LEU 104 20.000% * 1.5479% (0.43 1.0 1.00 0.48 1.00) = 1.548% kept QG2 VAL 108 - HB3 LEU 104 20.000% * 0.1093% (0.74 1.0 1.00 0.02 0.02) = 0.109% HG3 LYS+ 112 - HB3 LEU 104 20.000% * 0.0596% (0.40 1.0 1.00 0.02 0.02) = 0.060% HG LEU 63 - HB3 LEU 104 20.000% * 0.0198% (0.13 1.0 1.00 0.02 0.25) = 0.020% Peak 1280 (0.86, 0.86, 43.48 ppm): 1 diagonal assignment: * HB3 LEU 104 - HB3 LEU 104 (0.58) kept Peak 1281 (1.53, 0.86, 43.48 ppm): 9 chemical-shift based assignments, quality = 0.761, support = 5.0, residual support = 169.1: * O T HG LEU 104 - HB3 LEU 104 11.111% * 95.6295% (0.76 10.0 10.00 5.19 176.85) = 95.629% kept HB3 LYS+ 121 - HB3 LEU 104 11.111% * 4.0106% (0.76 1.0 1.00 0.84 0.02) = 4.011% kept HB3 LYS+ 111 - HB3 LEU 104 11.111% * 0.0937% (0.75 1.0 1.00 0.02 0.02) = 0.094% HD3 LYS+ 74 - HB3 LEU 104 11.111% * 0.0923% (0.74 1.0 1.00 0.02 0.14) = 0.092% QD LYS+ 66 - HB3 LEU 104 11.111% * 0.0657% (0.52 1.0 1.00 0.02 0.02) = 0.066% HG2 LYS+ 33 - HB3 LEU 104 11.111% * 0.0359% (0.29 1.0 1.00 0.02 0.02) = 0.036% HD2 LYS+ 121 - HB3 LEU 104 11.111% * 0.0295% (0.24 1.0 1.00 0.02 0.02) = 0.030% HG2 LYS+ 65 - HB3 LEU 104 11.111% * 0.0238% (0.19 1.0 1.00 0.02 0.02) = 0.024% QG2 THR 26 - HB3 LEU 104 11.111% * 0.0189% (0.15 1.0 1.00 0.02 0.02) = 0.019% Peak 1282 (0.60, 0.86, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.658, support = 4.18, residual support = 143.8: * O T QD1 LEU 104 - HB3 LEU 104 14.286% * 81.2769% (0.74 10.0 10.00 5.00 176.85) = 81.277% kept T QD1 LEU 63 - HB3 LEU 104 14.286% * 13.0009% (0.31 1.0 10.00 0.75 0.25) = 13.001% kept T QD1 LEU 73 - HB3 LEU 104 14.286% * 5.4963% (0.31 1.0 10.00 0.32 0.20) = 5.496% kept QG1 VAL 83 - HB3 LEU 104 14.286% * 0.0731% (0.66 1.0 1.00 0.02 0.02) = 0.073% QD2 LEU 80 - HB3 LEU 104 14.286% * 0.0674% (0.61 1.0 1.00 0.02 0.02) = 0.067% QD2 LEU 115 - HB3 LEU 104 14.286% * 0.0644% (0.58 1.0 1.00 0.02 0.02) = 0.064% QG2 ILE 89 - HB3 LEU 104 14.286% * 0.0210% (0.19 1.0 1.00 0.02 0.02) = 0.021% Peak 1283 (0.73, 0.86, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.74, support = 5.01, residual support = 169.9: * O T QD2 LEU 104 - HB3 LEU 104 14.286% * 95.9172% (0.76 10.0 10.00 5.17 176.85) = 95.917% kept QD1 LEU 98 - HB3 LEU 104 14.286% * 2.7956% (0.24 1.0 1.00 1.89 11.45) = 2.796% kept T QG2 VAL 18 - HB3 LEU 104 14.286% * 0.5430% (0.43 1.0 10.00 0.02 0.02) = 0.543% QD1 ILE 19 - HB3 LEU 104 14.286% * 0.4557% (0.74 1.0 1.00 0.10 0.02) = 0.456% T QG1 VAL 41 - HB3 LEU 104 14.286% * 0.1898% (0.15 1.0 10.00 0.02 0.02) = 0.190% QG2 THR 46 - HB3 LEU 104 14.286% * 0.0659% (0.52 1.0 1.00 0.02 0.02) = 0.066% QG1 VAL 43 - HB3 LEU 104 14.286% * 0.0327% (0.26 1.0 1.00 0.02 0.13) = 0.033% Peak 1284 (4.32, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 5.57, residual support = 176.4: * O T HA LEU 104 - HG LEU 104 20.000% * 99.7454% (1.00 10.0 10.00 5.58 176.85) = 99.745% kept HA GLU- 14 - HG LEU 104 20.000% * 0.0764% (0.76 1.0 1.00 0.02 0.02) = 0.076% HA ASP- 86 - HG LEU 104 20.000% * 0.0687% (0.69 1.0 1.00 0.02 0.02) = 0.069% HA ALA 12 - HG LEU 104 20.000% * 0.0647% (0.65 1.0 1.00 0.02 0.02) = 0.065% HA TRP 87 - HG LEU 104 20.000% * 0.0448% (0.45 1.0 1.00 0.02 0.02) = 0.045% Peak 1285 (1.04, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.861, support = 5.65, residual support = 173.8: * O T HB2 LEU 104 - HG LEU 104 20.000% * 98.2529% (0.87 10.0 10.00 5.75 176.85) = 98.253% kept QD1 ILE 119 - HG LEU 104 20.000% * 1.5584% (0.57 1.0 1.00 0.49 1.00) = 1.558% kept QG2 VAL 108 - HG LEU 104 20.000% * 0.1093% (0.97 1.0 1.00 0.02 0.02) = 0.109% HG3 LYS+ 112 - HG LEU 104 20.000% * 0.0596% (0.53 1.0 1.00 0.02 0.02) = 0.060% HG LEU 63 - HG LEU 104 20.000% * 0.0198% (0.18 1.0 1.00 0.02 0.25) = 0.020% Peak 1286 (0.86, 1.53, 26.82 ppm): 6 chemical-shift based assignments, quality = 0.766, support = 5.07, residual support = 172.4: * O T HB3 LEU 104 - HG LEU 104 16.667% * 97.4924% (0.76 10.0 10.00 5.19 176.85) = 97.492% kept QD1 LEU 123 - HG LEU 104 16.667% * 2.0912% (0.99 1.0 1.00 0.33 0.02) = 2.091% kept QD1 LEU 71 - HG LEU 104 16.667% * 0.1264% (0.99 1.0 1.00 0.02 0.02) = 0.126% QG1 VAL 70 - HG LEU 104 16.667% * 0.1231% (0.97 1.0 1.00 0.02 0.02) = 0.123% QG1 VAL 18 - HG LEU 104 16.667% * 0.1144% (0.90 1.0 1.00 0.02 0.02) = 0.114% HB3 LEU 63 - HG LEU 104 16.667% * 0.0524% (0.41 1.0 1.00 0.02 0.25) = 0.052% Peak 1287 (1.53, 1.53, 26.82 ppm): 1 diagonal assignment: * HG LEU 104 - HG LEU 104 (1.00) kept Peak 1288 (0.60, 1.53, 26.82 ppm): 7 chemical-shift based assignments, quality = 0.836, support = 4.15, residual support = 135.9: * O T QD1 LEU 104 - HG LEU 104 14.286% * 76.8431% (0.97 10.0 10.00 5.19 176.85) = 76.843% kept T QD1 LEU 63 - HG LEU 104 14.286% * 13.2040% (0.41 1.0 10.00 0.81 0.25) = 13.204% kept T QD1 LEU 73 - HG LEU 104 14.286% * 9.7393% (0.41 1.0 10.00 0.60 0.20) = 9.739% kept QG1 VAL 83 - HG LEU 104 14.286% * 0.0691% (0.87 1.0 1.00 0.02 0.02) = 0.069% QD2 LEU 80 - HG LEU 104 14.286% * 0.0638% (0.80 1.0 1.00 0.02 0.02) = 0.064% QD2 LEU 115 - HG LEU 104 14.286% * 0.0609% (0.76 1.0 1.00 0.02 0.02) = 0.061% QG2 ILE 89 - HG LEU 104 14.286% * 0.0199% (0.25 1.0 1.00 0.02 0.02) = 0.020% Peak 1289 (0.73, 1.53, 26.82 ppm): 7 chemical-shift based assignments, quality = 0.955, support = 5.27, residual support = 166.9: * O T QD2 LEU 104 - HG LEU 104 14.286% * 94.0692% (1.00 10.0 10.00 5.44 176.85) = 94.069% kept QD1 LEU 98 - HG LEU 104 14.286% * 4.6684% (0.31 1.0 1.00 3.22 11.45) = 4.668% kept T QG2 VAL 18 - HG LEU 104 14.286% * 0.5326% (0.57 1.0 10.00 0.02 0.02) = 0.533% QD1 ILE 19 - HG LEU 104 14.286% * 0.4469% (0.97 1.0 1.00 0.10 0.02) = 0.447% T QG1 VAL 41 - HG LEU 104 14.286% * 0.1862% (0.20 1.0 10.00 0.02 0.02) = 0.186% QG2 THR 46 - HG LEU 104 14.286% * 0.0646% (0.69 1.0 1.00 0.02 0.02) = 0.065% QG1 VAL 43 - HG LEU 104 14.286% * 0.0321% (0.34 1.0 1.00 0.02 0.13) = 0.032% Peak 1290 (4.32, 0.60, 26.08 ppm): 15 chemical-shift based assignments, quality = 0.884, support = 4.84, residual support = 159.4: * T HA LEU 104 - QD1 LEU 104 6.667% * 90.1388% (0.96 10.00 5.31 176.85) = 90.139% kept T HA LEU 104 - QD1 LEU 63 6.667% * 6.5628% (0.18 10.00 0.79 0.25) = 6.563% kept T HA LEU 104 - QD1 LEU 73 6.667% * 2.6354% (0.18 10.00 0.32 0.20) = 2.635% kept HA ASP- 86 - QD1 LEU 63 6.667% * 0.3596% (0.12 1.00 0.63 0.02) = 0.360% HA GLU- 14 - QD1 LEU 104 6.667% * 0.0690% (0.74 1.00 0.02 0.02) = 0.069% HA ASP- 86 - QD1 LEU 104 6.667% * 0.0621% (0.66 1.00 0.02 0.02) = 0.062% HA ALA 12 - QD1 LEU 104 6.667% * 0.0584% (0.62 1.00 0.02 0.02) = 0.058% HA TRP 87 - QD1 LEU 104 6.667% * 0.0405% (0.43 1.00 0.02 0.02) = 0.041% HA GLU- 14 - QD1 LEU 63 6.667% * 0.0127% (0.14 1.00 0.02 0.02) = 0.013% HA GLU- 14 - QD1 LEU 73 6.667% * 0.0127% (0.14 1.00 0.02 0.02) = 0.013% HA ASP- 86 - QD1 LEU 73 6.667% * 0.0114% (0.12 1.00 0.02 0.02) = 0.011% HA ALA 12 - QD1 LEU 73 6.667% * 0.0108% (0.11 1.00 0.02 0.02) = 0.011% HA ALA 12 - QD1 LEU 63 6.667% * 0.0108% (0.11 1.00 0.02 0.02) = 0.011% HA TRP 87 - QD1 LEU 63 6.667% * 0.0075% (0.08 1.00 0.02 1.06) = 0.007% HA TRP 87 - QD1 LEU 73 6.667% * 0.0075% (0.08 1.00 0.02 0.10) = 0.007% Peak 1291 (1.04, 0.60, 26.08 ppm): 15 chemical-shift based assignments, quality = 0.706, support = 4.13, residual support = 127.4: * O T HB2 LEU 104 - QD1 LEU 104 6.667% * 69.0884% (0.84 10.0 10.00 5.39 176.85) = 69.088% kept T QD1 ILE 119 - QD1 LEU 104 6.667% * 22.4226% (0.55 1.0 10.00 0.99 1.00) = 22.423% kept T QD1 ILE 119 - QD1 LEU 73 6.667% * 3.6628% (0.10 1.0 10.00 0.88 0.02) = 3.663% kept O T HG LEU 63 - QD1 LEU 63 6.667% * 2.5691% (0.03 10.0 10.00 5.48 191.25) = 2.569% kept T HG LEU 63 - QD1 LEU 73 6.667% * 1.3784% (0.03 1.0 10.00 1.07 7.19) = 1.378% kept T QD1 ILE 119 - QD1 LEU 63 6.667% * 0.3223% (0.10 1.0 10.00 0.08 0.02) = 0.322% T HG LEU 63 - QD1 LEU 104 6.667% * 0.1395% (0.17 1.0 10.00 0.02 0.25) = 0.139% T HB2 LEU 104 - QD1 LEU 73 6.667% * 0.1272% (0.15 1.0 10.00 0.02 0.20) = 0.127% T HB2 LEU 104 - QD1 LEU 63 6.667% * 0.1272% (0.15 1.0 10.00 0.02 0.25) = 0.127% QG2 VAL 108 - QD1 LEU 104 6.667% * 0.0769% (0.93 1.0 1.00 0.02 0.02) = 0.077% HG3 LYS+ 112 - QD1 LEU 104 6.667% * 0.0419% (0.51 1.0 1.00 0.02 0.02) = 0.042% QG2 VAL 108 - QD1 LEU 73 6.667% * 0.0142% (0.17 1.0 1.00 0.02 1.30) = 0.014% QG2 VAL 108 - QD1 LEU 63 6.667% * 0.0142% (0.17 1.0 1.00 0.02 0.12) = 0.014% HG3 LYS+ 112 - QD1 LEU 73 6.667% * 0.0077% (0.09 1.0 1.00 0.02 1.98) = 0.008% HG3 LYS+ 112 - QD1 LEU 63 6.667% * 0.0077% (0.09 1.0 1.00 0.02 0.16) = 0.008% Peak 1292 (0.86, 0.60, 26.08 ppm): 18 chemical-shift based assignments, quality = 0.615, support = 4.76, residual support = 160.8: * O T HB3 LEU 104 - QD1 LEU 104 5.556% * 81.8186% (0.74 10.0 10.00 5.00 176.85) = 81.819% kept O T HB3 LEU 63 - QD1 LEU 63 5.556% * 8.1064% (0.07 10.0 10.00 5.78 191.25) = 8.106% kept T HB3 LEU 63 - QD1 LEU 73 5.556% * 8.1064% (0.07 1.0 10.00 2.49 7.19) = 8.106% kept QG1 VAL 18 - QD1 LEU 73 5.556% * 0.6815% (0.16 1.0 1.00 0.77 0.20) = 0.681% T HB3 LEU 63 - QD1 LEU 104 5.556% * 0.4401% (0.40 1.0 10.00 0.02 0.25) = 0.440% T HB3 LEU 104 - QD1 LEU 63 5.556% * 0.1507% (0.14 1.0 10.00 0.02 0.25) = 0.151% T HB3 LEU 104 - QD1 LEU 73 5.556% * 0.1507% (0.14 1.0 10.00 0.02 0.20) = 0.151% QD1 LEU 71 - QD1 LEU 104 5.556% * 0.1061% (0.96 1.0 1.00 0.02 0.02) = 0.106% QD1 LEU 123 - QD1 LEU 104 5.556% * 0.1061% (0.96 1.0 1.00 0.02 0.02) = 0.106% QG1 VAL 70 - QD1 LEU 104 5.556% * 0.1033% (0.93 1.0 1.00 0.02 0.02) = 0.103% QG1 VAL 18 - QD1 LEU 104 5.556% * 0.0960% (0.87 1.0 1.00 0.02 0.02) = 0.096% QD1 LEU 123 - QD1 LEU 63 5.556% * 0.0195% (0.18 1.0 1.00 0.02 0.02) = 0.020% QD1 LEU 123 - QD1 LEU 73 5.556% * 0.0195% (0.18 1.0 1.00 0.02 0.02) = 0.020% QD1 LEU 71 - QD1 LEU 73 5.556% * 0.0195% (0.18 1.0 1.00 0.02 2.82) = 0.020% QD1 LEU 71 - QD1 LEU 63 5.556% * 0.0195% (0.18 1.0 1.00 0.02 0.02) = 0.020% QG1 VAL 70 - QD1 LEU 73 5.556% * 0.0190% (0.17 1.0 1.00 0.02 2.53) = 0.019% QG1 VAL 70 - QD1 LEU 63 5.556% * 0.0190% (0.17 1.0 1.00 0.02 0.02) = 0.019% QG1 VAL 18 - QD1 LEU 63 5.556% * 0.0177% (0.16 1.0 1.00 0.02 0.02) = 0.018% Peak 1293 (1.53, 0.60, 26.08 ppm): 27 chemical-shift based assignments, quality = 0.947, support = 5.09, residual support = 173.5: * O T HG LEU 104 - QD1 LEU 104 3.704% * 98.1215% (0.97 10.0 10.00 5.19 176.85) = 98.121% kept HD3 LYS+ 74 - QD1 LEU 104 3.704% * 0.9722% (0.93 1.0 1.00 0.21 0.14) = 0.972% T HG LEU 104 - QD1 LEU 63 3.704% * 0.1807% (0.18 1.0 10.00 0.02 0.25) = 0.181% T HG LEU 104 - QD1 LEU 73 3.704% * 0.1807% (0.18 1.0 10.00 0.02 0.20) = 0.181% HB3 LYS+ 121 - QD1 LEU 104 3.704% * 0.0981% (0.97 1.0 1.00 0.02 0.02) = 0.098% HB3 LYS+ 111 - QD1 LEU 104 3.704% * 0.0962% (0.95 1.0 1.00 0.02 0.02) = 0.096% QD LYS+ 66 - QD1 LEU 104 3.704% * 0.0674% (0.66 1.0 1.00 0.02 0.02) = 0.067% HG2 LYS+ 33 - QD1 LEU 104 3.704% * 0.0368% (0.36 1.0 1.00 0.02 0.02) = 0.037% HD2 LYS+ 121 - QD1 LEU 104 3.704% * 0.0303% (0.30 1.0 1.00 0.02 0.02) = 0.030% HG2 LYS+ 65 - QD1 LEU 104 3.704% * 0.0245% (0.24 1.0 1.00 0.02 0.02) = 0.024% QG2 THR 26 - QD1 LEU 104 3.704% * 0.0194% (0.19 1.0 1.00 0.02 0.02) = 0.019% HB3 LYS+ 121 - QD1 LEU 63 3.704% * 0.0181% (0.18 1.0 1.00 0.02 0.02) = 0.018% HB3 LYS+ 121 - QD1 LEU 73 3.704% * 0.0181% (0.18 1.0 1.00 0.02 0.24) = 0.018% HB3 LYS+ 111 - QD1 LEU 73 3.704% * 0.0177% (0.17 1.0 1.00 0.02 0.15) = 0.018% HB3 LYS+ 111 - QD1 LEU 63 3.704% * 0.0177% (0.17 1.0 1.00 0.02 0.02) = 0.018% HD3 LYS+ 74 - QD1 LEU 63 3.704% * 0.0174% (0.17 1.0 1.00 0.02 0.12) = 0.017% HD3 LYS+ 74 - QD1 LEU 73 3.704% * 0.0174% (0.17 1.0 1.00 0.02 24.09) = 0.017% QD LYS+ 66 - QD1 LEU 63 3.704% * 0.0124% (0.12 1.0 1.00 0.02 3.38) = 0.012% QD LYS+ 66 - QD1 LEU 73 3.704% * 0.0124% (0.12 1.0 1.00 0.02 0.02) = 0.012% HG2 LYS+ 33 - QD1 LEU 73 3.704% * 0.0068% (0.07 1.0 1.00 0.02 0.02) = 0.007% HG2 LYS+ 33 - QD1 LEU 63 3.704% * 0.0068% (0.07 1.0 1.00 0.02 0.02) = 0.007% HD2 LYS+ 121 - QD1 LEU 73 3.704% * 0.0056% (0.05 1.0 1.00 0.02 0.24) = 0.006% HD2 LYS+ 121 - QD1 LEU 63 3.704% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.006% HG2 LYS+ 65 - QD1 LEU 73 3.704% * 0.0045% (0.04 1.0 1.00 0.02 0.02) = 0.005% HG2 LYS+ 65 - QD1 LEU 63 3.704% * 0.0045% (0.04 1.0 1.00 0.02 1.40) = 0.005% QG2 THR 26 - QD1 LEU 63 3.704% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.004% QG2 THR 26 - QD1 LEU 73 3.704% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.004% Peak 1294 (0.60, 0.60, 26.08 ppm): 3 diagonal assignments: * QD1 LEU 104 - QD1 LEU 104 (0.93) kept QD1 LEU 73 - QD1 LEU 73 (0.07) kept QD1 LEU 63 - QD1 LEU 63 (0.07) kept Peak 1295 (0.73, 0.60, 26.08 ppm): 21 chemical-shift based assignments, quality = 0.86, support = 4.69, residual support = 153.2: * O T QD2 LEU 104 - QD1 LEU 104 4.762% * 86.2948% (0.97 10.0 10.00 5.18 176.85) = 86.295% kept T QD2 LEU 104 - QD1 LEU 63 4.762% * 5.0842% (0.18 1.0 10.00 0.64 0.25) = 5.084% kept QD1 LEU 98 - QD1 LEU 104 4.762% * 5.0092% (0.30 1.0 1.00 3.76 11.45) = 5.009% kept T QD2 LEU 104 - QD1 LEU 73 4.762% * 1.9488% (0.18 1.0 10.00 0.25 0.20) = 1.949% kept T QG2 VAL 18 - QD1 LEU 104 4.762% * 0.4886% (0.55 1.0 10.00 0.02 0.02) = 0.489% QD1 ILE 19 - QD1 LEU 104 4.762% * 0.4100% (0.93 1.0 1.00 0.10 0.02) = 0.410% T QG1 VAL 41 - QD1 LEU 73 4.762% * 0.2203% (0.04 1.0 10.00 0.14 0.02) = 0.220% T QG1 VAL 41 - QD1 LEU 104 4.762% * 0.1708% (0.19 1.0 10.00 0.02 0.02) = 0.171% T QG2 VAL 18 - QD1 LEU 73 4.762% * 0.0900% (0.10 1.0 10.00 0.02 0.20) = 0.090% T QG2 VAL 18 - QD1 LEU 63 4.762% * 0.0900% (0.10 1.0 10.00 0.02 0.02) = 0.090% QG2 THR 46 - QD1 LEU 104 4.762% * 0.0593% (0.66 1.0 1.00 0.02 0.02) = 0.059% T QG1 VAL 41 - QD1 LEU 63 4.762% * 0.0315% (0.04 1.0 10.00 0.02 0.02) = 0.031% QG1 VAL 43 - QD1 LEU 104 4.762% * 0.0294% (0.33 1.0 1.00 0.02 0.13) = 0.029% QD1 ILE 19 - QD1 LEU 73 4.762% * 0.0153% (0.17 1.0 1.00 0.02 6.58) = 0.015% QD1 ILE 19 - QD1 LEU 63 4.762% * 0.0153% (0.17 1.0 1.00 0.02 0.02) = 0.015% QG2 THR 46 - QD1 LEU 63 4.762% * 0.0109% (0.12 1.0 1.00 0.02 0.02) = 0.011% QG2 THR 46 - QD1 LEU 73 4.762% * 0.0109% (0.12 1.0 1.00 0.02 0.02) = 0.011% QG1 VAL 43 - QD1 LEU 73 4.762% * 0.0054% (0.06 1.0 1.00 0.02 3.03) = 0.005% QG1 VAL 43 - QD1 LEU 63 4.762% * 0.0054% (0.06 1.0 1.00 0.02 0.02) = 0.005% QD1 LEU 98 - QD1 LEU 73 4.762% * 0.0049% (0.05 1.0 1.00 0.02 0.02) = 0.005% QD1 LEU 98 - QD1 LEU 63 4.762% * 0.0049% (0.05 1.0 1.00 0.02 0.02) = 0.005% Peak 1296 (4.32, 0.73, 22.45 ppm): 15 chemical-shift based assignments, quality = 0.987, support = 5.4, residual support = 175.0: * T HA LEU 104 - QD2 LEU 104 6.667% * 98.9611% (1.00 10.00 5.46 176.85) = 98.961% kept HA ASP- 86 - QD2 LEU 104 6.667% * 0.3881% (0.69 1.00 0.11 0.02) = 0.388% HA TRP 87 - QD2 LEU 104 6.667% * 0.2533% (0.45 1.00 0.11 0.02) = 0.253% T HA LEU 104 - QG2 VAL 18 6.667% * 0.1521% (0.15 10.00 0.02 0.02) = 0.152% HA GLU- 14 - QD2 LEU 104 6.667% * 0.0758% (0.76 1.00 0.02 0.02) = 0.076% HA ALA 12 - QD2 LEU 104 6.667% * 0.0642% (0.65 1.00 0.02 0.02) = 0.064% T HA LEU 104 - QG1 VAL 41 6.667% * 0.0532% (0.05 10.00 0.02 0.02) = 0.053% HA GLU- 14 - QG2 VAL 18 6.667% * 0.0116% (0.12 1.00 0.02 0.02) = 0.012% HA ASP- 86 - QG2 VAL 18 6.667% * 0.0105% (0.11 1.00 0.02 0.02) = 0.010% HA ALA 12 - QG2 VAL 18 6.667% * 0.0099% (0.10 1.00 0.02 0.02) = 0.010% HA TRP 87 - QG2 VAL 18 6.667% * 0.0068% (0.07 1.00 0.02 0.02) = 0.007% HA GLU- 14 - QG1 VAL 41 6.667% * 0.0041% (0.04 1.00 0.02 0.02) = 0.004% HA ASP- 86 - QG1 VAL 41 6.667% * 0.0037% (0.04 1.00 0.02 0.02) = 0.004% HA ALA 12 - QG1 VAL 41 6.667% * 0.0034% (0.03 1.00 0.02 0.02) = 0.003% HA TRP 87 - QG1 VAL 41 6.667% * 0.0024% (0.02 1.00 0.02 0.02) = 0.002% Peak 1297 (1.04, 0.73, 22.45 ppm): 15 chemical-shift based assignments, quality = 0.859, support = 5.61, residual support = 173.2: * O T HB2 LEU 104 - QD2 LEU 104 6.667% * 97.9477% (0.87 10.0 10.00 5.72 176.85) = 97.948% kept QD1 ILE 119 - QD2 LEU 104 6.667% * 1.6087% (0.57 1.0 1.00 0.50 1.00) = 1.609% kept T HB2 LEU 104 - QG2 VAL 18 6.667% * 0.1505% (0.13 1.0 10.00 0.02 0.02) = 0.151% QG2 VAL 108 - QD2 LEU 104 6.667% * 0.1090% (0.97 1.0 1.00 0.02 0.02) = 0.109% HG3 LYS+ 112 - QD2 LEU 104 6.667% * 0.0594% (0.53 1.0 1.00 0.02 0.02) = 0.059% T HB2 LEU 104 - QG1 VAL 41 6.667% * 0.0526% (0.05 1.0 10.00 0.02 0.02) = 0.053% HG LEU 63 - QD2 LEU 104 6.667% * 0.0198% (0.18 1.0 1.00 0.02 0.25) = 0.020% QG2 VAL 108 - QG2 VAL 18 6.667% * 0.0167% (0.15 1.0 1.00 0.02 0.02) = 0.017% QD1 ILE 119 - QG2 VAL 18 6.667% * 0.0098% (0.09 1.0 1.00 0.02 0.02) = 0.010% HG3 LYS+ 112 - QG2 VAL 18 6.667% * 0.0091% (0.08 1.0 1.00 0.02 0.02) = 0.009% QG2 VAL 108 - QG1 VAL 41 6.667% * 0.0059% (0.05 1.0 1.00 0.02 0.02) = 0.006% QD1 ILE 119 - QG1 VAL 41 6.667% * 0.0034% (0.03 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 112 - QG1 VAL 41 6.667% * 0.0032% (0.03 1.0 1.00 0.02 0.02) = 0.003% HG LEU 63 - QG2 VAL 18 6.667% * 0.0030% (0.03 1.0 1.00 0.02 0.02) = 0.003% HG LEU 63 - QG1 VAL 41 6.667% * 0.0011% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 1298 (0.86, 0.73, 22.45 ppm): 18 chemical-shift based assignments, quality = 0.654, support = 4.87, residual support = 156.2: * O T HB3 LEU 104 - QD2 LEU 104 5.556% * 82.9213% (0.76 10.0 10.00 5.17 176.85) = 82.921% kept O T QG1 VAL 18 - QG2 VAL 18 5.556% * 14.9527% (0.14 10.0 10.00 3.92 63.58) = 14.953% kept T QG1 VAL 18 - QD2 LEU 104 5.556% * 0.9731% (0.90 1.0 10.00 0.02 0.02) = 0.973% T QG1 VAL 18 - QG1 VAL 41 5.556% * 0.5410% (0.05 1.0 10.00 0.21 0.11) = 0.541% T HB3 LEU 104 - QG2 VAL 18 5.556% * 0.1274% (0.12 1.0 10.00 0.02 0.02) = 0.127% QD1 LEU 71 - QD2 LEU 104 5.556% * 0.1075% (0.99 1.0 1.00 0.02 0.02) = 0.108% QD1 LEU 123 - QD2 LEU 104 5.556% * 0.1075% (0.99 1.0 1.00 0.02 0.02) = 0.108% QG1 VAL 70 - QD2 LEU 104 5.556% * 0.1047% (0.97 1.0 1.00 0.02 0.02) = 0.105% HB3 LEU 63 - QD2 LEU 104 5.556% * 0.0446% (0.41 1.0 1.00 0.02 0.25) = 0.045% T HB3 LEU 104 - QG1 VAL 41 5.556% * 0.0445% (0.04 1.0 10.00 0.02 0.02) = 0.045% QD1 LEU 71 - QG2 VAL 18 5.556% * 0.0165% (0.15 1.0 1.00 0.02 0.10) = 0.017% QD1 LEU 123 - QG2 VAL 18 5.556% * 0.0165% (0.15 1.0 1.00 0.02 0.02) = 0.017% QG1 VAL 70 - QG2 VAL 18 5.556% * 0.0161% (0.15 1.0 1.00 0.02 0.26) = 0.016% HB3 LEU 63 - QG2 VAL 18 5.556% * 0.0069% (0.06 1.0 1.00 0.02 0.02) = 0.007% QD1 LEU 123 - QG1 VAL 41 5.556% * 0.0058% (0.05 1.0 1.00 0.02 0.50) = 0.006% QD1 LEU 71 - QG1 VAL 41 5.556% * 0.0058% (0.05 1.0 1.00 0.02 1.35) = 0.006% QG1 VAL 70 - QG1 VAL 41 5.556% * 0.0056% (0.05 1.0 1.00 0.02 2.14) = 0.006% HB3 LEU 63 - QG1 VAL 41 5.556% * 0.0024% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 1299 (1.53, 0.73, 22.45 ppm): 27 chemical-shift based assignments, quality = 0.99, support = 5.39, residual support = 175.1: * O T HG LEU 104 - QD2 LEU 104 3.704% * 99.0108% (1.00 10.0 10.00 5.44 176.85) = 99.011% kept T HG LEU 104 - QG2 VAL 18 3.704% * 0.1521% (0.15 1.0 10.00 0.02 0.02) = 0.152% HB3 LYS+ 121 - QD2 LEU 104 3.704% * 0.0990% (1.00 1.0 1.00 0.02 0.02) = 0.099% QD LYS+ 66 - QG2 VAL 18 3.704% * 0.0977% (0.11 1.0 1.00 0.19 0.42) = 0.098% HB3 LYS+ 111 - QD2 LEU 104 3.704% * 0.0971% (0.98 1.0 1.00 0.02 0.02) = 0.097% HD3 LYS+ 74 - QD2 LEU 104 3.704% * 0.0956% (0.97 1.0 1.00 0.02 0.14) = 0.096% QD LYS+ 66 - QD2 LEU 104 3.704% * 0.0680% (0.69 1.0 1.00 0.02 0.02) = 0.068% T HG LEU 104 - QG1 VAL 41 3.704% * 0.0532% (0.05 1.0 10.00 0.02 0.02) = 0.053% QD LYS+ 66 - QG1 VAL 41 3.704% * 0.0400% (0.04 1.0 1.00 0.22 0.37) = 0.040% HG2 LYS+ 65 - QG2 VAL 18 3.704% * 0.0388% (0.04 1.0 1.00 0.20 0.02) = 0.039% QG2 THR 26 - QG2 VAL 18 3.704% * 0.0381% (0.03 1.0 1.00 0.25 0.02) = 0.038% HG2 LYS+ 33 - QD2 LEU 104 3.704% * 0.0372% (0.38 1.0 1.00 0.02 0.02) = 0.037% HD2 LYS+ 121 - QD2 LEU 104 3.704% * 0.0306% (0.31 1.0 1.00 0.02 0.02) = 0.031% HG2 LYS+ 65 - QD2 LEU 104 3.704% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.025% QG2 THR 26 - QD2 LEU 104 3.704% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.020% QG2 THR 26 - QG1 VAL 41 3.704% * 0.0171% (0.01 1.0 1.00 0.33 0.02) = 0.017% HB3 LYS+ 121 - QG2 VAL 18 3.704% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB3 LYS+ 111 - QG2 VAL 18 3.704% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.015% HD3 LYS+ 74 - QG2 VAL 18 3.704% * 0.0147% (0.15 1.0 1.00 0.02 0.29) = 0.015% HG2 LYS+ 65 - QG1 VAL 41 3.704% * 0.0061% (0.01 1.0 1.00 0.09 0.02) = 0.006% HG2 LYS+ 33 - QG2 VAL 18 3.704% * 0.0057% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB3 LYS+ 121 - QG1 VAL 41 3.704% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB3 LYS+ 111 - QG1 VAL 41 3.704% * 0.0052% (0.05 1.0 1.00 0.02 0.02) = 0.005% HD3 LYS+ 74 - QG1 VAL 41 3.704% * 0.0051% (0.05 1.0 1.00 0.02 0.02) = 0.005% HD2 LYS+ 121 - QG2 VAL 18 3.704% * 0.0047% (0.05 1.0 1.00 0.02 0.02) = 0.005% HG2 LYS+ 33 - QG1 VAL 41 3.704% * 0.0020% (0.02 1.0 1.00 0.02 0.02) = 0.002% HD2 LYS+ 121 - QG1 VAL 41 3.704% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 1300 (0.60, 0.73, 22.45 ppm): 21 chemical-shift based assignments, quality = 0.871, support = 4.41, residual support = 147.8: * O T QD1 LEU 104 - QD2 LEU 104 4.762% * 83.5371% (0.97 10.0 10.00 5.18 176.85) = 83.537% kept T QD1 LEU 63 - QD2 LEU 104 4.762% * 11.3836% (0.41 1.0 10.00 0.64 0.25) = 11.384% kept T QD1 LEU 73 - QD2 LEU 104 4.762% * 4.3635% (0.41 1.0 10.00 0.25 0.20) = 4.363% kept T QD1 LEU 73 - QG1 VAL 41 4.762% * 0.1339% (0.02 1.0 10.00 0.14 0.02) = 0.134% T QD1 LEU 104 - QG2 VAL 18 4.762% * 0.1284% (0.15 1.0 10.00 0.02 0.02) = 0.128% QG1 VAL 83 - QD2 LEU 104 4.762% * 0.0751% (0.87 1.0 1.00 0.02 0.02) = 0.075% QD2 LEU 80 - QD2 LEU 104 4.762% * 0.0693% (0.80 1.0 1.00 0.02 0.02) = 0.069% QD2 LEU 115 - QD2 LEU 104 4.762% * 0.0662% (0.76 1.0 1.00 0.02 0.02) = 0.066% T QD1 LEU 73 - QG2 VAL 18 4.762% * 0.0547% (0.06 1.0 10.00 0.02 0.20) = 0.055% T QD1 LEU 63 - QG2 VAL 18 4.762% * 0.0547% (0.06 1.0 10.00 0.02 0.02) = 0.055% T QD1 LEU 104 - QG1 VAL 41 4.762% * 0.0449% (0.05 1.0 10.00 0.02 0.02) = 0.045% QG2 ILE 89 - QD2 LEU 104 4.762% * 0.0216% (0.25 1.0 1.00 0.02 0.02) = 0.022% T QD1 LEU 63 - QG1 VAL 41 4.762% * 0.0191% (0.02 1.0 10.00 0.02 0.02) = 0.019% QG1 VAL 83 - QG2 VAL 18 4.762% * 0.0115% (0.13 1.0 1.00 0.02 0.02) = 0.012% QD2 LEU 80 - QG2 VAL 18 4.762% * 0.0107% (0.12 1.0 1.00 0.02 0.02) = 0.011% QD2 LEU 115 - QG2 VAL 18 4.762% * 0.0102% (0.12 1.0 1.00 0.02 0.02) = 0.010% QG1 VAL 83 - QG1 VAL 41 4.762% * 0.0040% (0.05 1.0 1.00 0.02 0.02) = 0.004% QD2 LEU 80 - QG1 VAL 41 4.762% * 0.0037% (0.04 1.0 1.00 0.02 0.02) = 0.004% QD2 LEU 115 - QG1 VAL 41 4.762% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.004% QG2 ILE 89 - QG2 VAL 18 4.762% * 0.0033% (0.04 1.0 1.00 0.02 0.02) = 0.003% QG2 ILE 89 - QG1 VAL 41 4.762% * 0.0012% (0.01 1.0 1.00 0.02 0.12) = 0.001% Peak 1301 (0.73, 0.73, 22.45 ppm): 3 diagonal assignments: * QD2 LEU 104 - QD2 LEU 104 (1.00) kept QG2 VAL 18 - QG2 VAL 18 (0.09) kept QG1 VAL 41 - QG1 VAL 41 (0.01) kept Peak 1302 (4.80, 4.80, 54.18 ppm): 1 diagonal assignment: * HA ASP- 105 - HA ASP- 105 (1.00) kept Peak 1303 (2.23, 4.80, 54.18 ppm): 9 chemical-shift based assignments, quality = 0.942, support = 3.14, residual support = 35.5: * O T HB2 ASP- 105 - HA ASP- 105 11.111% * 99.5527% (0.95 10.0 10.00 3.15 35.62) = 99.553% kept HB3 ASP- 76 - HA ASP- 105 11.111% * 0.1050% (1.00 1.0 1.00 0.02 0.02) = 0.105% HG2 GLU- 100 - HA ASP- 105 11.111% * 0.1032% (0.98 1.0 1.00 0.02 0.02) = 0.103% HB2 MET 96 - HA ASP- 105 11.111% * 0.0638% (0.61 1.0 1.00 0.02 0.02) = 0.064% HG3 MET 92 - HA ASP- 105 11.111% * 0.0638% (0.61 1.0 1.00 0.02 0.02) = 0.064% HB2 GLU- 29 - HA ASP- 105 11.111% * 0.0512% (0.49 1.0 1.00 0.02 0.02) = 0.051% HB VAL 70 - HA ASP- 105 11.111% * 0.0234% (0.22 1.0 1.00 0.02 0.02) = 0.023% HG12 ILE 119 - HA ASP- 105 11.111% * 0.0184% (0.18 1.0 1.00 0.02 0.02) = 0.018% QG GLN 17 - HA ASP- 105 11.111% * 0.0184% (0.18 1.0 1.00 0.02 0.02) = 0.018% Peak 1304 (4.80, 2.23, 47.73 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 3.15, residual support = 35.5: * O T HA ASP- 105 - HB2 ASP- 105 20.000% * 99.7814% (0.95 10.0 10.00 3.15 35.62) = 99.781% kept HB THR 23 - HB2 ASP- 105 20.000% * 0.0895% (0.85 1.0 1.00 0.02 0.02) = 0.089% HA LEU 80 - HB2 ASP- 105 20.000% * 0.0763% (0.72 1.0 1.00 0.02 0.02) = 0.076% HA THR 23 - HB2 ASP- 105 20.000% * 0.0374% (0.36 1.0 1.00 0.02 0.02) = 0.037% HA ASP- 78 - HB2 ASP- 105 20.000% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1305 (2.23, 2.23, 47.73 ppm): 1 diagonal assignment: * HB2 ASP- 105 - HB2 ASP- 105 (0.89) kept Peak 1306 (5.63, 5.63, 56.31 ppm): 1 diagonal assignment: * HA LYS+ 106 - HA LYS+ 106 (1.00) kept Peak 1307 (1.87, 5.63, 56.31 ppm): 13 chemical-shift based assignments, quality = 0.974, support = 5.89, residual support = 96.0: * O T QB LYS+ 106 - HA LYS+ 106 7.692% * 84.6406% (1.00 10.0 10.00 6.26 109.20) = 84.641% kept HB3 ASP- 105 - HA LYS+ 106 7.692% * 14.7214% (0.87 1.0 1.00 4.01 23.99) = 14.721% kept QB LYS+ 81 - HA LYS+ 106 7.692% * 0.0845% (1.00 1.0 1.00 0.02 0.02) = 0.084% HB3 GLN 90 - HA LYS+ 106 7.692% * 0.0830% (0.98 1.0 1.00 0.02 0.02) = 0.083% QB LYS+ 33 - HA LYS+ 106 7.692% * 0.0801% (0.95 1.0 1.00 0.02 0.02) = 0.080% HG2 ARG+ 54 - HA LYS+ 106 7.692% * 0.0707% (0.84 1.0 1.00 0.02 0.02) = 0.071% HB ILE 103 - HA LYS+ 106 7.692% * 0.0678% (0.80 1.0 1.00 0.02 0.02) = 0.068% HB ILE 56 - HA LYS+ 106 7.692% * 0.0647% (0.76 1.0 1.00 0.02 0.02) = 0.065% HG3 PRO 68 - HA LYS+ 106 7.692% * 0.0647% (0.76 1.0 1.00 0.02 0.02) = 0.065% HB3 LYS+ 38 - HA LYS+ 106 7.692% * 0.0513% (0.61 1.0 1.00 0.02 0.02) = 0.051% HB3 GLN 30 - HA LYS+ 106 7.692% * 0.0348% (0.41 1.0 1.00 0.02 0.02) = 0.035% HB2 MET 92 - HA LYS+ 106 7.692% * 0.0235% (0.28 1.0 1.00 0.02 0.02) = 0.024% HB3 PRO 58 - HA LYS+ 106 7.692% * 0.0131% (0.15 1.0 1.00 0.02 0.02) = 0.013% Peak 1309 (1.56, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 0.982, support = 4.85, residual support = 104.4: * O T HG2 LYS+ 106 - HA LYS+ 106 20.000% * 95.6423% (1.00 10.0 10.00 5.07 109.20) = 95.642% kept T HG2 LYS+ 33 - HA LYS+ 106 20.000% * 3.3783% (0.76 1.0 10.00 0.09 0.02) = 3.378% kept T QG LYS+ 81 - HA LYS+ 106 20.000% * 0.9480% (0.99 1.0 10.00 0.02 0.02) = 0.948% HD3 LYS+ 74 - HA LYS+ 106 20.000% * 0.0167% (0.18 1.0 1.00 0.02 0.02) = 0.017% HB3 LYS+ 111 - HA LYS+ 106 20.000% * 0.0148% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1310 (1.70, 5.63, 56.31 ppm): 10 chemical-shift based assignments, quality = 0.986, support = 3.81, residual support = 107.6: * T QD LYS+ 106 - HA LYS+ 106 10.000% * 98.5750% (1.00 10.00 3.86 109.20) = 98.575% kept T QD LYS+ 99 - HA LYS+ 106 10.000% * 0.9836% (1.00 10.00 0.02 0.02) = 0.984% HB2 LEU 73 - HA LYS+ 106 10.000% * 0.0932% (0.95 1.00 0.02 0.39) = 0.093% HB3 MET 92 - HA LYS+ 106 10.000% * 0.0823% (0.84 1.00 0.02 0.02) = 0.082% HD2 LYS+ 111 - HA LYS+ 106 10.000% * 0.0716% (0.73 1.00 0.02 0.02) = 0.072% QG1 ILE 56 - HA LYS+ 106 10.000% * 0.0480% (0.49 1.00 0.02 0.02) = 0.048% HB2 LEU 123 - HA LYS+ 106 10.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.044% HG3 PRO 93 - HA LYS+ 106 10.000% * 0.0405% (0.41 1.00 0.02 0.02) = 0.041% HB3 LYS+ 99 - HA LYS+ 106 10.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.037% QD LYS+ 102 - HA LYS+ 106 10.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.025% Peak 1311 (2.98, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 0.962, support = 4.46, residual support = 96.1: * T QE LYS+ 106 - HA LYS+ 106 20.000% * 86.6153% (1.00 10.00 4.51 109.20) = 86.615% kept HB2 PHE 97 - HA LYS+ 106 20.000% * 13.2316% (0.73 1.00 4.21 11.16) = 13.232% kept HB3 PHE 60 - HA LYS+ 106 20.000% * 0.0819% (0.95 1.00 0.02 0.02) = 0.082% HB3 TRP 27 - HA LYS+ 106 20.000% * 0.0595% (0.69 1.00 0.02 0.02) = 0.059% HB2 ASN 35 - HA LYS+ 106 20.000% * 0.0117% (0.14 1.00 0.02 0.02) = 0.012% Peak 1312 (5.63, 1.87, 37.27 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.26, residual support = 109.2: * O T HA LYS+ 106 - QB LYS+ 106 100.000% *100.0000% (1.00 10.0 10.00 6.26 109.20) = 100.000% kept Peak 1313 (1.87, 1.87, 37.27 ppm): 1 diagonal assignment: * QB LYS+ 106 - QB LYS+ 106 (1.00) kept Peak 1315 (1.56, 1.87, 37.27 ppm): 5 chemical-shift based assignments, quality = 0.982, support = 4.97, residual support = 104.4: * O T HG2 LYS+ 106 - QB LYS+ 106 20.000% * 95.6423% (1.00 10.0 10.00 5.20 109.20) = 95.642% kept T HG2 LYS+ 33 - QB LYS+ 106 20.000% * 3.3783% (0.76 1.0 10.00 0.09 0.02) = 3.378% kept T QG LYS+ 81 - QB LYS+ 106 20.000% * 0.9480% (0.99 1.0 10.00 0.02 0.02) = 0.948% HD3 LYS+ 74 - QB LYS+ 106 20.000% * 0.0167% (0.18 1.0 1.00 0.02 0.02) = 0.017% HB3 LYS+ 111 - QB LYS+ 106 20.000% * 0.0148% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1316 (1.70, 1.87, 37.27 ppm): 10 chemical-shift based assignments, quality = 0.982, support = 4.58, residual support = 101.5: * O T QD LYS+ 106 - QB LYS+ 106 10.000% * 92.9689% (1.00 10.0 10.00 4.92 109.20) = 92.969% kept T QD LYS+ 99 - QB LYS+ 106 10.000% * 5.2248% (1.00 1.0 10.00 0.11 0.02) = 5.225% kept T HD2 LYS+ 111 - QB LYS+ 106 10.000% * 0.6751% (0.73 1.0 10.00 0.02 0.02) = 0.675% T QG1 ILE 56 - QB LYS+ 106 10.000% * 0.4525% (0.49 1.0 10.00 0.02 0.02) = 0.453% T HB2 LEU 123 - QB LYS+ 106 10.000% * 0.4168% (0.45 1.0 10.00 0.02 0.02) = 0.417% HB2 LEU 73 - QB LYS+ 106 10.000% * 0.0879% (0.95 1.0 1.00 0.02 0.39) = 0.088% HB3 MET 92 - QB LYS+ 106 10.000% * 0.0777% (0.84 1.0 1.00 0.02 0.02) = 0.078% HG3 PRO 93 - QB LYS+ 106 10.000% * 0.0382% (0.41 1.0 1.00 0.02 0.02) = 0.038% HB3 LYS+ 99 - QB LYS+ 106 10.000% * 0.0349% (0.38 1.0 1.00 0.02 0.02) = 0.035% QD LYS+ 102 - QB LYS+ 106 10.000% * 0.0232% (0.25 1.0 1.00 0.02 0.02) = 0.023% Peak 1317 (2.98, 1.87, 37.27 ppm): 5 chemical-shift based assignments, quality = 0.884, support = 4.23, residual support = 67.9: * T QE LYS+ 106 - QB LYS+ 106 20.000% * 57.8731% (1.00 10.00 5.61 109.20) = 57.873% kept T HB2 PHE 97 - QB LYS+ 106 20.000% * 42.0245% (0.73 10.00 2.34 11.16) = 42.025% kept HB3 PHE 60 - QB LYS+ 106 20.000% * 0.0547% (0.95 1.00 0.02 0.02) = 0.055% HB3 TRP 27 - QB LYS+ 106 20.000% * 0.0398% (0.69 1.00 0.02 0.02) = 0.040% HB2 ASN 35 - QB LYS+ 106 20.000% * 0.0078% (0.14 1.00 0.02 0.02) = 0.008% Peak 1324 (5.63, 1.56, 25.37 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 5.03, residual support = 108.3: * O T HA LYS+ 106 - HG2 LYS+ 106 33.333% * 99.1803% (1.00 10.0 10.00 5.07 109.20) = 99.180% kept T HA LYS+ 106 - HG2 LYS+ 33 33.333% * 0.6015% (0.61 1.0 10.00 0.02 0.02) = 0.602% T HA LYS+ 106 - QG LYS+ 81 33.333% * 0.2182% (0.22 1.0 10.00 0.02 0.02) = 0.218% Peak 1325 (1.87, 1.56, 25.37 ppm): 39 chemical-shift based assignments, quality = 0.73, support = 4.76, residual support = 92.0: * O T QB LYS+ 106 - HG2 LYS+ 106 2.564% * 46.2623% (1.00 10.0 10.00 5.20 109.20) = 46.262% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.564% * 26.5408% (0.57 10.0 10.00 5.48 114.82) = 26.541% kept O T QB LYS+ 81 - QG LYS+ 81 2.564% * 10.1564% (0.22 10.0 10.00 4.71 85.60) = 10.156% kept HB3 ASP- 105 - HG2 LYS+ 106 2.564% * 8.4982% (0.87 1.0 1.00 4.24 23.99) = 8.498% kept T QB LYS+ 33 - QG LYS+ 81 2.564% * 5.4587% (0.21 1.0 10.00 1.13 4.87) = 5.459% kept T QB LYS+ 106 - HG2 LYS+ 33 2.564% * 1.2968% (0.61 1.0 10.00 0.09 0.02) = 1.297% kept T QB LYS+ 81 - HG2 LYS+ 106 2.564% * 0.4616% (1.00 1.0 10.00 0.02 0.02) = 0.462% T QB LYS+ 33 - HG2 LYS+ 106 2.564% * 0.4376% (0.95 1.0 10.00 0.02 0.02) = 0.438% T QB LYS+ 81 - HG2 LYS+ 33 2.564% * 0.2799% (0.61 1.0 10.00 0.02 4.87) = 0.280% T QB LYS+ 106 - QG LYS+ 81 2.564% * 0.1018% (0.22 1.0 10.00 0.02 0.02) = 0.102% HB3 GLN 90 - HG2 LYS+ 106 2.564% * 0.0453% (0.98 1.0 1.00 0.02 0.02) = 0.045% HG2 ARG+ 54 - HG2 LYS+ 106 2.564% * 0.0386% (0.84 1.0 1.00 0.02 0.02) = 0.039% HB ILE 103 - HG2 LYS+ 106 2.564% * 0.0370% (0.80 1.0 1.00 0.02 0.02) = 0.037% HG3 PRO 68 - HG2 LYS+ 106 2.564% * 0.0354% (0.76 1.0 1.00 0.02 0.02) = 0.035% HB ILE 56 - HG2 LYS+ 106 2.564% * 0.0354% (0.76 1.0 1.00 0.02 0.02) = 0.035% HB3 LYS+ 38 - HG2 LYS+ 106 2.564% * 0.0281% (0.61 1.0 1.00 0.02 0.02) = 0.028% HB3 GLN 90 - HG2 LYS+ 33 2.564% * 0.0275% (0.59 1.0 1.00 0.02 0.02) = 0.028% HB3 ASP- 105 - HG2 LYS+ 33 2.564% * 0.0243% (0.53 1.0 1.00 0.02 0.02) = 0.024% HG2 ARG+ 54 - HG2 LYS+ 33 2.564% * 0.0234% (0.51 1.0 1.00 0.02 0.25) = 0.023% HB ILE 103 - HG2 LYS+ 33 2.564% * 0.0225% (0.49 1.0 1.00 0.02 0.02) = 0.022% HG3 PRO 68 - HG2 LYS+ 33 2.564% * 0.0214% (0.46 1.0 1.00 0.02 0.02) = 0.021% HB ILE 56 - HG2 LYS+ 33 2.564% * 0.0214% (0.46 1.0 1.00 0.02 0.02) = 0.021% HB3 GLN 30 - HG2 LYS+ 106 2.564% * 0.0190% (0.41 1.0 1.00 0.02 0.02) = 0.019% HB3 LYS+ 38 - HG2 LYS+ 33 2.564% * 0.0170% (0.37 1.0 1.00 0.02 0.02) = 0.017% HB2 MET 92 - HG2 LYS+ 106 2.564% * 0.0129% (0.28 1.0 1.00 0.02 0.02) = 0.013% HB3 GLN 30 - HG2 LYS+ 33 2.564% * 0.0115% (0.25 1.0 1.00 0.02 0.02) = 0.012% HB3 GLN 90 - QG LYS+ 81 2.564% * 0.0100% (0.22 1.0 1.00 0.02 0.02) = 0.010% HB3 ASP- 105 - QG LYS+ 81 2.564% * 0.0088% (0.19 1.0 1.00 0.02 0.02) = 0.009% HG2 ARG+ 54 - QG LYS+ 81 2.564% * 0.0085% (0.18 1.0 1.00 0.02 0.02) = 0.009% HB ILE 103 - QG LYS+ 81 2.564% * 0.0082% (0.18 1.0 1.00 0.02 0.02) = 0.008% HB2 MET 92 - HG2 LYS+ 33 2.564% * 0.0078% (0.17 1.0 1.00 0.02 0.02) = 0.008% HG3 PRO 68 - QG LYS+ 81 2.564% * 0.0078% (0.17 1.0 1.00 0.02 0.02) = 0.008% HB ILE 56 - QG LYS+ 81 2.564% * 0.0078% (0.17 1.0 1.00 0.02 0.02) = 0.008% HB3 PRO 58 - HG2 LYS+ 106 2.564% * 0.0071% (0.15 1.0 1.00 0.02 0.02) = 0.007% HB3 LYS+ 38 - QG LYS+ 81 2.564% * 0.0062% (0.13 1.0 1.00 0.02 0.02) = 0.006% HB3 PRO 58 - HG2 LYS+ 33 2.564% * 0.0043% (0.09 1.0 1.00 0.02 0.02) = 0.004% HB3 GLN 30 - QG LYS+ 81 2.564% * 0.0042% (0.09 1.0 1.00 0.02 0.02) = 0.004% HB2 MET 92 - QG LYS+ 81 2.564% * 0.0028% (0.06 1.0 1.00 0.02 0.02) = 0.003% HB3 PRO 58 - QG LYS+ 81 2.564% * 0.0016% (0.03 1.0 1.00 0.02 0.02) = 0.002% Peak 1327 (1.56, 1.56, 25.37 ppm): 3 diagonal assignments: * HG2 LYS+ 106 - HG2 LYS+ 106 (1.00) kept HG2 LYS+ 33 - HG2 LYS+ 33 (0.46) kept QG LYS+ 81 - QG LYS+ 81 (0.22) kept Peak 1328 (1.70, 1.56, 25.37 ppm): 30 chemical-shift based assignments, quality = 0.962, support = 3.92, residual support = 103.3: * O T QD LYS+ 106 - HG2 LYS+ 106 3.333% * 94.6401% (1.00 10.0 10.00 4.14 109.20) = 94.640% kept T QD LYS+ 106 - HG2 LYS+ 33 3.333% * 2.6528% (0.61 1.0 10.00 0.09 0.02) = 2.653% kept T QD LYS+ 99 - HG2 LYS+ 106 3.333% * 0.9443% (1.00 1.0 10.00 0.02 0.02) = 0.944% T QD LYS+ 99 - HG2 LYS+ 33 3.333% * 0.5727% (0.61 1.0 10.00 0.02 0.02) = 0.573% T QD LYS+ 106 - QG LYS+ 81 3.333% * 0.2082% (0.22 1.0 10.00 0.02 0.02) = 0.208% T QD LYS+ 99 - QG LYS+ 81 3.333% * 0.2078% (0.22 1.0 10.00 0.02 0.02) = 0.208% HB2 LEU 73 - HG2 LYS+ 106 3.333% * 0.0895% (0.95 1.0 1.00 0.02 0.39) = 0.090% HB3 MET 92 - HG2 LYS+ 106 3.333% * 0.0791% (0.84 1.0 1.00 0.02 0.02) = 0.079% HD2 LYS+ 111 - HG2 LYS+ 106 3.333% * 0.0687% (0.73 1.0 1.00 0.02 0.02) = 0.069% HB2 LEU 73 - HG2 LYS+ 33 3.333% * 0.0543% (0.57 1.0 1.00 0.02 0.02) = 0.054% HB3 MET 92 - HG2 LYS+ 33 3.333% * 0.0479% (0.51 1.0 1.00 0.02 0.02) = 0.048% QG1 ILE 56 - HG2 LYS+ 106 3.333% * 0.0461% (0.49 1.0 1.00 0.02 0.02) = 0.046% HB2 LEU 123 - HG2 LYS+ 106 3.333% * 0.0424% (0.45 1.0 1.00 0.02 0.02) = 0.042% HD2 LYS+ 111 - HG2 LYS+ 33 3.333% * 0.0417% (0.44 1.0 1.00 0.02 0.02) = 0.042% HG3 PRO 93 - HG2 LYS+ 106 3.333% * 0.0389% (0.41 1.0 1.00 0.02 0.02) = 0.039% HB3 LYS+ 99 - HG2 LYS+ 106 3.333% * 0.0355% (0.38 1.0 1.00 0.02 0.02) = 0.036% QG1 ILE 56 - HG2 LYS+ 33 3.333% * 0.0279% (0.30 1.0 1.00 0.02 0.02) = 0.028% HB2 LEU 123 - HG2 LYS+ 33 3.333% * 0.0257% (0.27 1.0 1.00 0.02 0.02) = 0.026% QD LYS+ 102 - HG2 LYS+ 106 3.333% * 0.0236% (0.25 1.0 1.00 0.02 0.02) = 0.024% HG3 PRO 93 - HG2 LYS+ 33 3.333% * 0.0236% (0.25 1.0 1.00 0.02 0.02) = 0.024% HB3 LYS+ 99 - HG2 LYS+ 33 3.333% * 0.0215% (0.23 1.0 1.00 0.02 0.02) = 0.022% HB2 LEU 73 - QG LYS+ 81 3.333% * 0.0197% (0.21 1.0 1.00 0.02 0.17) = 0.020% HB3 MET 92 - QG LYS+ 81 3.333% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.017% HD2 LYS+ 111 - QG LYS+ 81 3.333% * 0.0151% (0.16 1.0 1.00 0.02 0.02) = 0.015% QD LYS+ 102 - HG2 LYS+ 33 3.333% * 0.0143% (0.15 1.0 1.00 0.02 0.02) = 0.014% QG1 ILE 56 - QG LYS+ 81 3.333% * 0.0101% (0.11 1.0 1.00 0.02 0.02) = 0.010% HB2 LEU 123 - QG LYS+ 81 3.333% * 0.0093% (0.10 1.0 1.00 0.02 0.02) = 0.009% HG3 PRO 93 - QG LYS+ 81 3.333% * 0.0086% (0.09 1.0 1.00 0.02 0.02) = 0.009% HB3 LYS+ 99 - QG LYS+ 81 3.333% * 0.0078% (0.08 1.0 1.00 0.02 0.02) = 0.008% QD LYS+ 102 - QG LYS+ 81 3.333% * 0.0052% (0.05 1.0 1.00 0.02 0.02) = 0.005% Peak 1329 (2.98, 1.56, 25.37 ppm): 15 chemical-shift based assignments, quality = 0.964, support = 4.34, residual support = 98.5: * O T QE LYS+ 106 - HG2 LYS+ 106 6.667% * 89.5778% (1.00 10.0 10.00 4.71 109.20) = 89.578% kept HB2 PHE 97 - HG2 LYS+ 106 6.667% * 5.9793% (0.73 1.0 1.00 1.84 11.16) = 5.979% kept T QE LYS+ 106 - HG2 LYS+ 33 6.667% * 2.7972% (0.61 1.0 10.00 0.10 0.02) = 2.797% kept HB3 TRP 27 - HG2 LYS+ 106 6.667% * 1.1671% (0.69 1.0 1.00 0.38 0.02) = 1.167% kept T QE LYS+ 106 - QG LYS+ 81 6.667% * 0.1971% (0.22 1.0 10.00 0.02 0.02) = 0.197% HB3 PHE 60 - HG2 LYS+ 106 6.667% * 0.0847% (0.95 1.0 1.00 0.02 0.02) = 0.085% HB3 PHE 60 - HG2 LYS+ 33 6.667% * 0.0514% (0.57 1.0 1.00 0.02 0.02) = 0.051% HB2 PHE 97 - HG2 LYS+ 33 6.667% * 0.0394% (0.44 1.0 1.00 0.02 0.02) = 0.039% HB3 TRP 27 - HG2 LYS+ 33 6.667% * 0.0373% (0.42 1.0 1.00 0.02 0.02) = 0.037% HB3 PHE 60 - QG LYS+ 81 6.667% * 0.0186% (0.21 1.0 1.00 0.02 0.02) = 0.019% HB2 PHE 97 - QG LYS+ 81 6.667% * 0.0143% (0.16 1.0 1.00 0.02 0.02) = 0.014% HB3 TRP 27 - QG LYS+ 81 6.667% * 0.0135% (0.15 1.0 1.00 0.02 0.02) = 0.014% HB2 ASN 35 - HG2 LYS+ 106 6.667% * 0.0121% (0.14 1.0 1.00 0.02 0.02) = 0.012% HB2 ASN 35 - HG2 LYS+ 33 6.667% * 0.0074% (0.08 1.0 1.00 0.02 1.30) = 0.007% HB2 ASN 35 - QG LYS+ 81 6.667% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 1330 (5.63, 1.70, 30.09 ppm): 2 chemical-shift based assignments, quality = 0.983, support = 3.83, residual support = 108.3: * T HA LYS+ 106 - QD LYS+ 106 50.000% * 99.1942% (0.99 10.00 3.86 109.20) = 99.194% kept T HA LYS+ 106 - QD LYS+ 99 50.000% * 0.8058% (0.81 10.00 0.02 0.02) = 0.806% Peak 1331 (1.87, 1.70, 30.09 ppm): 26 chemical-shift based assignments, quality = 0.945, support = 4.45, residual support = 92.0: * O T QB LYS+ 106 - QD LYS+ 106 3.846% * 81.5705% (0.99 10.0 10.00 4.92 109.20) = 81.571% kept HB3 ASP- 105 - QD LYS+ 106 3.846% * 12.3398% (0.86 1.0 1.00 3.49 23.99) = 12.340% kept T QB LYS+ 106 - QD LYS+ 99 3.846% * 3.7322% (0.81 1.0 10.00 0.11 0.02) = 3.732% kept T HB ILE 56 - QD LYS+ 106 3.846% * 0.6234% (0.76 1.0 10.00 0.02 0.02) = 0.623% T HB ILE 56 - QD LYS+ 99 3.846% * 0.5064% (0.62 1.0 10.00 0.02 0.02) = 0.506% HB3 ASP- 105 - QD LYS+ 99 3.846% * 0.2263% (0.70 1.0 1.00 0.08 1.88) = 0.226% QB LYS+ 81 - QD LYS+ 106 3.846% * 0.0814% (0.99 1.0 1.00 0.02 0.02) = 0.081% HB3 GLN 90 - QD LYS+ 106 3.846% * 0.0800% (0.97 1.0 1.00 0.02 0.02) = 0.080% QB LYS+ 33 - QD LYS+ 106 3.846% * 0.0772% (0.94 1.0 1.00 0.02 0.02) = 0.077% HG2 ARG+ 54 - QD LYS+ 106 3.846% * 0.0681% (0.83 1.0 1.00 0.02 0.02) = 0.068% QB LYS+ 81 - QD LYS+ 99 3.846% * 0.0661% (0.80 1.0 1.00 0.02 0.02) = 0.066% HB ILE 103 - QD LYS+ 106 3.846% * 0.0653% (0.79 1.0 1.00 0.02 0.02) = 0.065% HB3 GLN 90 - QD LYS+ 99 3.846% * 0.0650% (0.79 1.0 1.00 0.02 0.02) = 0.065% QB LYS+ 33 - QD LYS+ 99 3.846% * 0.0627% (0.76 1.0 1.00 0.02 0.02) = 0.063% HG3 PRO 68 - QD LYS+ 106 3.846% * 0.0623% (0.76 1.0 1.00 0.02 0.02) = 0.062% HG2 ARG+ 54 - QD LYS+ 99 3.846% * 0.0553% (0.67 1.0 1.00 0.02 0.02) = 0.055% HB ILE 103 - QD LYS+ 99 3.846% * 0.0531% (0.64 1.0 1.00 0.02 0.51) = 0.053% HG3 PRO 68 - QD LYS+ 99 3.846% * 0.0506% (0.62 1.0 1.00 0.02 0.02) = 0.051% HB3 LYS+ 38 - QD LYS+ 106 3.846% * 0.0495% (0.60 1.0 1.00 0.02 0.02) = 0.049% HB3 LYS+ 38 - QD LYS+ 99 3.846% * 0.0402% (0.49 1.0 1.00 0.02 0.62) = 0.040% HB3 GLN 30 - QD LYS+ 106 3.846% * 0.0335% (0.41 1.0 1.00 0.02 0.02) = 0.034% HB3 GLN 30 - QD LYS+ 99 3.846% * 0.0272% (0.33 1.0 1.00 0.02 0.02) = 0.027% HB2 MET 92 - QD LYS+ 106 3.846% * 0.0227% (0.28 1.0 1.00 0.02 0.02) = 0.023% HB2 MET 92 - QD LYS+ 99 3.846% * 0.0184% (0.22 1.0 1.00 0.02 0.02) = 0.018% HB3 PRO 58 - QD LYS+ 106 3.846% * 0.0126% (0.15 1.0 1.00 0.02 0.02) = 0.013% HB3 PRO 58 - QD LYS+ 99 3.846% * 0.0102% (0.12 1.0 1.00 0.02 0.02) = 0.010% Peak 1333 (1.56, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.953, support = 3.98, residual support = 104.9: * O T HG2 LYS+ 106 - QD LYS+ 106 10.000% * 96.1045% (0.99 10.0 10.00 4.14 109.20) = 96.105% kept T QG LYS+ 81 - QD LYS+ 106 10.000% * 0.9525% (0.98 1.0 10.00 0.02 0.02) = 0.953% T HG2 LYS+ 106 - QD LYS+ 99 10.000% * 0.7807% (0.81 1.0 10.00 0.02 0.02) = 0.781% T QG LYS+ 81 - QD LYS+ 99 10.000% * 0.7738% (0.80 1.0 10.00 0.02 0.02) = 0.774% T HG2 LYS+ 33 - QD LYS+ 106 10.000% * 0.7345% (0.76 1.0 10.00 0.02 0.02) = 0.734% T HG2 LYS+ 33 - QD LYS+ 99 10.000% * 0.5966% (0.62 1.0 10.00 0.02 0.02) = 0.597% HD3 LYS+ 74 - QD LYS+ 106 10.000% * 0.0168% (0.17 1.0 1.00 0.02 0.02) = 0.017% HB3 LYS+ 111 - QD LYS+ 106 10.000% * 0.0148% (0.15 1.0 1.00 0.02 0.02) = 0.015% HD3 LYS+ 74 - QD LYS+ 99 10.000% * 0.0137% (0.14 1.0 1.00 0.02 0.02) = 0.014% HB3 LYS+ 111 - QD LYS+ 99 10.000% * 0.0120% (0.12 1.0 1.00 0.02 0.02) = 0.012% Peak 1334 (1.70, 1.70, 30.09 ppm): 2 diagonal assignments: * QD LYS+ 106 - QD LYS+ 106 (1.00) kept QD LYS+ 99 - QD LYS+ 99 (0.80) kept Peak 1335 (2.98, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 3.46, residual support = 102.6: * O T QE LYS+ 106 - QD LYS+ 106 10.000% * 93.3794% (0.99 10.0 10.00 3.61 109.20) = 93.379% kept HB2 PHE 97 - QD LYS+ 106 10.000% * 5.5077% (0.72 1.0 1.00 1.62 11.16) = 5.508% kept T QE LYS+ 106 - QD LYS+ 99 10.000% * 0.7586% (0.81 1.0 10.00 0.02 0.02) = 0.759% HB3 PHE 60 - QD LYS+ 106 10.000% * 0.0883% (0.94 1.0 1.00 0.02 0.02) = 0.088% HB3 PHE 60 - QD LYS+ 99 10.000% * 0.0718% (0.76 1.0 1.00 0.02 0.02) = 0.072% HB3 TRP 27 - QD LYS+ 106 10.000% * 0.0641% (0.68 1.0 1.00 0.02 0.02) = 0.064% HB2 PHE 97 - QD LYS+ 99 10.000% * 0.0551% (0.58 1.0 1.00 0.02 0.02) = 0.055% HB3 TRP 27 - QD LYS+ 99 10.000% * 0.0521% (0.55 1.0 1.00 0.02 0.02) = 0.052% HB2 ASN 35 - QD LYS+ 106 10.000% * 0.0126% (0.13 1.0 1.00 0.02 0.02) = 0.013% HB2 ASN 35 - QD LYS+ 99 10.000% * 0.0103% (0.11 1.0 1.00 0.02 0.02) = 0.010% Peak 1336 (5.63, 2.98, 42.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.51, residual support = 109.2: * T HA LYS+ 106 - QE LYS+ 106 100.000% *100.0000% (1.00 10.00 4.51 109.20) = 100.000% kept Peak 1337 (1.87, 2.98, 42.19 ppm): 13 chemical-shift based assignments, quality = 0.935, support = 4.59, residual support = 69.3: * T QB LYS+ 106 - QE LYS+ 106 7.692% * 53.3343% (1.00 10.00 5.61 109.20) = 53.334% kept T HB3 ASP- 105 - QE LYS+ 106 7.692% * 46.2637% (0.87 10.00 3.46 23.99) = 46.264% kept QB LYS+ 81 - QE LYS+ 106 7.692% * 0.0532% (1.00 1.00 0.02 0.02) = 0.053% HB3 GLN 90 - QE LYS+ 106 7.692% * 0.0523% (0.98 1.00 0.02 0.02) = 0.052% QB LYS+ 33 - QE LYS+ 106 7.692% * 0.0505% (0.95 1.00 0.02 0.02) = 0.050% HG2 ARG+ 54 - QE LYS+ 106 7.692% * 0.0445% (0.84 1.00 0.02 0.02) = 0.045% HB ILE 103 - QE LYS+ 106 7.692% * 0.0427% (0.80 1.00 0.02 0.02) = 0.043% HB ILE 56 - QE LYS+ 106 7.692% * 0.0408% (0.76 1.00 0.02 0.02) = 0.041% HG3 PRO 68 - QE LYS+ 106 7.692% * 0.0408% (0.76 1.00 0.02 0.02) = 0.041% HB3 LYS+ 38 - QE LYS+ 106 7.692% * 0.0323% (0.61 1.00 0.02 0.02) = 0.032% HB3 GLN 30 - QE LYS+ 106 7.692% * 0.0219% (0.41 1.00 0.02 0.02) = 0.022% HB2 MET 92 - QE LYS+ 106 7.692% * 0.0148% (0.28 1.00 0.02 0.02) = 0.015% HB3 PRO 58 - QE LYS+ 106 7.692% * 0.0082% (0.15 1.00 0.02 0.02) = 0.008% Peak 1339 (1.56, 2.98, 42.19 ppm): 5 chemical-shift based assignments, quality = 0.982, support = 4.63, residual support = 107.3: * O T HG2 LYS+ 106 - QE LYS+ 106 20.000% * 98.2431% (1.00 10.0 10.00 4.71 109.20) = 98.243% kept T QG LYS+ 81 - QE LYS+ 106 20.000% * 0.9737% (0.99 1.0 10.00 0.02 0.02) = 0.974% T HG2 LYS+ 33 - QE LYS+ 106 20.000% * 0.7508% (0.76 1.0 10.00 0.02 0.02) = 0.751% HD3 LYS+ 74 - QE LYS+ 106 20.000% * 0.0172% (0.18 1.0 1.00 0.02 0.02) = 0.017% HB3 LYS+ 111 - QE LYS+ 106 20.000% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1340 (1.70, 2.98, 42.19 ppm): 10 chemical-shift based assignments, quality = 0.977, support = 3.56, residual support = 107.7: * O T QD LYS+ 106 - QE LYS+ 106 10.000% * 98.5861% (0.99 10.0 10.00 3.61 109.20) = 98.586% kept T QD LYS+ 99 - QE LYS+ 106 10.000% * 0.9925% (1.00 1.0 10.00 0.02 0.02) = 0.992% HB2 LEU 73 - QE LYS+ 106 10.000% * 0.0892% (0.90 1.0 1.00 0.02 0.39) = 0.089% HB3 MET 92 - QE LYS+ 106 10.000% * 0.0760% (0.76 1.0 1.00 0.02 0.02) = 0.076% HD2 LYS+ 111 - QE LYS+ 106 10.000% * 0.0643% (0.65 1.0 1.00 0.02 0.02) = 0.064% QG1 ILE 56 - QE LYS+ 106 10.000% * 0.0563% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB3 LYS+ 99 - QE LYS+ 106 10.000% * 0.0446% (0.45 1.0 1.00 0.02 0.02) = 0.045% HB2 LEU 123 - QE LYS+ 106 10.000% * 0.0373% (0.38 1.0 1.00 0.02 0.02) = 0.037% HG3 PRO 93 - QE LYS+ 106 10.000% * 0.0339% (0.34 1.0 1.00 0.02 0.02) = 0.034% QD LYS+ 102 - QE LYS+ 106 10.000% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 1341 (2.98, 2.98, 42.19 ppm): 1 diagonal assignment: * QE LYS+ 106 - QE LYS+ 106 (1.00) kept Peak 1342 (4.48, 4.48, 62.32 ppm): 1 diagonal assignment: * HA VAL 107 - HA VAL 107 (1.00) kept Peak 1343 (2.40, 4.48, 62.32 ppm): 7 chemical-shift based assignments, quality = 0.723, support = 3.3, residual support = 53.5: * O T HB VAL 107 - HA VAL 107 14.286% * 99.6302% (0.73 10.0 10.00 3.31 53.67) = 99.630% kept QG GLN 32 - HA VAL 107 14.286% * 0.1345% (0.98 1.0 1.00 0.02 0.02) = 0.134% QG GLU- 79 - HA VAL 107 14.286% * 0.1049% (0.76 1.0 1.00 0.02 0.02) = 0.105% HB3 PHE 45 - HA VAL 107 14.286% * 0.0423% (0.31 1.0 1.00 0.02 0.02) = 0.042% QE LYS+ 112 - HA VAL 107 14.286% * 0.0423% (0.31 1.0 1.00 0.02 0.02) = 0.042% HB2 GLU- 100 - HA VAL 107 14.286% * 0.0272% (0.20 1.0 1.00 0.02 0.02) = 0.027% HB2 GLN 116 - HA VAL 107 14.286% * 0.0186% (0.14 1.0 1.00 0.02 0.02) = 0.019% Peak 1344 (4.48, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.724, support = 3.3, residual support = 53.5: * O T HA VAL 107 - HB VAL 107 16.667% * 99.7511% (0.73 10.0 10.00 3.31 53.67) = 99.751% kept HA ALA 91 - HB VAL 107 16.667% * 0.0963% (0.70 1.0 1.00 0.02 0.02) = 0.096% HA TRP 27 - HB VAL 107 16.667% * 0.0799% (0.58 1.0 1.00 0.02 0.22) = 0.080% HA ALA 110 - HB VAL 107 16.667% * 0.0308% (0.22 1.0 1.00 0.02 0.02) = 0.031% HA GLN 90 - HB VAL 107 16.667% * 0.0222% (0.16 1.0 1.00 0.02 0.02) = 0.022% HA PRO 52 - HB VAL 107 16.667% * 0.0197% (0.14 1.0 1.00 0.02 0.02) = 0.020% Peak 1345 (2.40, 2.40, 36.05 ppm): 1 diagonal assignment: * HB VAL 107 - HB VAL 107 (0.53) kept Peak 1346 (4.56, 4.56, 62.51 ppm): 1 diagonal assignment: * HA VAL 108 - HA VAL 108 (1.00) kept Peak 1347 (2.05, 4.56, 62.51 ppm): 9 chemical-shift based assignments, quality = 0.994, support = 3.52, residual support = 57.4: * O T HB VAL 108 - HA VAL 108 11.111% * 99.4465% (1.00 10.0 10.00 3.54 57.74) = 99.446% kept HB2 ARG+ 54 - HA VAL 108 11.111% * 0.0986% (0.99 1.0 1.00 0.02 0.02) = 0.099% HB ILE 119 - HA VAL 108 11.111% * 0.0918% (0.92 1.0 1.00 0.02 0.02) = 0.092% HB2 GLN 30 - HA VAL 108 11.111% * 0.0918% (0.92 1.0 1.00 0.02 0.02) = 0.092% HB3 GLU- 100 - HA VAL 108 11.111% * 0.0863% (0.87 1.0 1.00 0.02 0.02) = 0.086% HB2 PRO 93 - HA VAL 108 11.111% * 0.0796% (0.80 1.0 1.00 0.02 0.02) = 0.080% HG3 GLN 30 - HA VAL 108 11.111% * 0.0643% (0.65 1.0 1.00 0.02 0.02) = 0.064% HB3 PRO 68 - HA VAL 108 11.111% * 0.0276% (0.28 1.0 1.00 0.02 0.02) = 0.028% HG2 MET 11 - HA VAL 108 11.111% * 0.0135% (0.14 1.0 1.00 0.02 0.02) = 0.013% Peak 1348 (0.89, 4.56, 62.51 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.93, residual support = 57.2: * O T QG1 VAL 108 - HA VAL 108 20.000% * 99.1451% (1.00 10.0 10.00 3.97 57.74) = 99.145% kept HB3 LEU 63 - HA VAL 108 20.000% * 0.7807% (0.65 1.0 1.00 0.24 0.12) = 0.781% QD1 LEU 40 - HA VAL 108 20.000% * 0.0372% (0.38 1.0 1.00 0.02 0.02) = 0.037% QG1 VAL 18 - HA VAL 108 20.000% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.020% QD2 LEU 67 - HA VAL 108 20.000% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 1349 (1.03, 4.56, 62.51 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.15, residual support = 57.6: * O T QG2 VAL 108 - HA VAL 108 25.000% * 99.7938% (1.00 10.0 10.00 3.15 57.74) = 99.794% kept HB2 LEU 104 - HA VAL 108 25.000% * 0.0963% (0.97 1.0 1.00 0.02 0.02) = 0.096% QD1 ILE 119 - HA VAL 108 25.000% * 0.0725% (0.73 1.0 1.00 0.02 0.02) = 0.072% HG3 LYS+ 112 - HA VAL 108 25.000% * 0.0375% (0.38 1.0 1.00 0.02 0.02) = 0.037% Peak 1350 (4.56, 2.05, 32.95 ppm): 5 chemical-shift based assignments, quality = 0.973, support = 3.5, residual support = 55.7: * O T HA VAL 108 - HB VAL 108 20.000% * 96.2136% (1.00 10.0 10.00 3.54 57.74) = 96.214% kept HA1 GLY 109 - HB VAL 108 20.000% * 3.6403% (0.31 1.0 1.00 2.45 5.28) = 3.640% kept HA ALA 47 - HB VAL 108 20.000% * 0.0943% (0.98 1.0 1.00 0.02 0.02) = 0.094% HA CYS 50 - HB VAL 108 20.000% * 0.0328% (0.34 1.0 1.00 0.02 0.02) = 0.033% HA TRP 49 - HB VAL 108 20.000% * 0.0190% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 1351 (2.05, 2.05, 32.95 ppm): 1 diagonal assignment: * HB VAL 108 - HB VAL 108 (1.00) kept Peak 1352 (0.89, 2.05, 32.95 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 3.59, residual support = 57.1: * O T QG1 VAL 108 - HB VAL 108 20.000% * 98.8598% (1.00 10.0 10.00 3.62 57.74) = 98.860% kept HB3 LEU 63 - HB VAL 108 20.000% * 1.0662% (0.65 1.0 1.00 0.33 0.12) = 1.066% kept QD1 LEU 40 - HB VAL 108 20.000% * 0.0371% (0.38 1.0 1.00 0.02 0.02) = 0.037% QG1 VAL 18 - HB VAL 108 20.000% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.020% QD2 LEU 67 - HB VAL 108 20.000% * 0.0173% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 1353 (1.03, 2.05, 32.95 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.23, residual support = 57.2: * O T QG2 VAL 108 - HB VAL 108 25.000% * 99.1471% (1.00 10.0 10.00 3.25 57.74) = 99.147% kept T QD1 ILE 119 - HB VAL 108 25.000% * 0.7200% (0.73 1.0 10.00 0.02 0.02) = 0.720% HB2 LEU 104 - HB VAL 108 25.000% * 0.0957% (0.97 1.0 1.00 0.02 0.02) = 0.096% HG3 LYS+ 112 - HB VAL 108 25.000% * 0.0372% (0.38 1.0 1.00 0.02 0.02) = 0.037% Peak 1354 (4.56, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.967, support = 3.92, residual support = 55.3: * O T HA VAL 108 - QG1 VAL 108 20.000% * 95.3183% (1.00 10.0 10.00 3.97 57.74) = 95.318% kept HA1 GLY 109 - QG1 VAL 108 20.000% * 4.5369% (0.31 1.0 1.00 3.08 5.28) = 4.537% kept HA ALA 47 - QG1 VAL 108 20.000% * 0.0934% (0.98 1.0 1.00 0.02 0.02) = 0.093% HA CYS 50 - QG1 VAL 108 20.000% * 0.0325% (0.34 1.0 1.00 0.02 0.02) = 0.033% HA TRP 49 - QG1 VAL 108 20.000% * 0.0189% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 1355 (2.05, 0.89, 21.81 ppm): 9 chemical-shift based assignments, quality = 0.994, support = 3.6, residual support = 57.4: * O T HB VAL 108 - QG1 VAL 108 11.111% * 99.4465% (1.00 10.0 10.00 3.62 57.74) = 99.446% kept HB2 ARG+ 54 - QG1 VAL 108 11.111% * 0.0986% (0.99 1.0 1.00 0.02 0.02) = 0.099% HB ILE 119 - QG1 VAL 108 11.111% * 0.0918% (0.92 1.0 1.00 0.02 0.02) = 0.092% HB2 GLN 30 - QG1 VAL 108 11.111% * 0.0918% (0.92 1.0 1.00 0.02 0.02) = 0.092% HB3 GLU- 100 - QG1 VAL 108 11.111% * 0.0863% (0.87 1.0 1.00 0.02 0.02) = 0.086% HB2 PRO 93 - QG1 VAL 108 11.111% * 0.0796% (0.80 1.0 1.00 0.02 0.02) = 0.080% HG3 GLN 30 - QG1 VAL 108 11.111% * 0.0643% (0.65 1.0 1.00 0.02 0.02) = 0.064% HB3 PRO 68 - QG1 VAL 108 11.111% * 0.0276% (0.28 1.0 1.00 0.02 0.02) = 0.028% HG2 MET 11 - QG1 VAL 108 11.111% * 0.0135% (0.14 1.0 1.00 0.02 0.02) = 0.013% Peak 1356 (0.89, 0.89, 21.81 ppm): 1 diagonal assignment: * QG1 VAL 108 - QG1 VAL 108 (1.00) kept Peak 1357 (1.03, 0.89, 21.81 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.36, residual support = 57.6: * O T QG2 VAL 108 - QG1 VAL 108 25.000% * 99.7938% (1.00 10.0 10.00 3.36 57.74) = 99.794% kept HB2 LEU 104 - QG1 VAL 108 25.000% * 0.0963% (0.97 1.0 1.00 0.02 0.02) = 0.096% QD1 ILE 119 - QG1 VAL 108 25.000% * 0.0725% (0.73 1.0 1.00 0.02 0.02) = 0.072% HG3 LYS+ 112 - QG1 VAL 108 25.000% * 0.0375% (0.38 1.0 1.00 0.02 0.02) = 0.037% Peak 1358 (4.56, 1.03, 20.80 ppm): 5 chemical-shift based assignments, quality = 0.975, support = 3.12, residual support = 55.9: * O T HA VAL 108 - QG2 VAL 108 20.000% * 96.4330% (1.00 10.0 10.00 3.15 57.74) = 96.433% kept HA1 GLY 109 - QG2 VAL 108 20.000% * 3.4205% (0.31 1.0 1.00 2.30 5.28) = 3.420% kept HA ALA 47 - QG2 VAL 108 20.000% * 0.0945% (0.98 1.0 1.00 0.02 0.02) = 0.095% HA CYS 50 - QG2 VAL 108 20.000% * 0.0329% (0.34 1.0 1.00 0.02 0.02) = 0.033% HA TRP 49 - QG2 VAL 108 20.000% * 0.0191% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 1359 (2.05, 1.03, 20.80 ppm): 9 chemical-shift based assignments, quality = 0.986, support = 3.21, residual support = 57.0: * O T HB VAL 108 - QG2 VAL 108 11.111% * 98.6316% (1.00 10.0 10.00 3.25 57.74) = 98.632% kept T HB ILE 119 - QG2 VAL 108 11.111% * 0.9105% (0.92 1.0 10.00 0.02 0.02) = 0.910% HB2 ARG+ 54 - QG2 VAL 108 11.111% * 0.0978% (0.99 1.0 1.00 0.02 0.02) = 0.098% HB2 GLN 30 - QG2 VAL 108 11.111% * 0.0910% (0.92 1.0 1.00 0.02 0.02) = 0.091% HB3 GLU- 100 - QG2 VAL 108 11.111% * 0.0856% (0.87 1.0 1.00 0.02 0.02) = 0.086% HB2 PRO 93 - QG2 VAL 108 11.111% * 0.0790% (0.80 1.0 1.00 0.02 0.02) = 0.079% HG3 GLN 30 - QG2 VAL 108 11.111% * 0.0638% (0.65 1.0 1.00 0.02 0.02) = 0.064% HB3 PRO 68 - QG2 VAL 108 11.111% * 0.0274% (0.28 1.0 1.00 0.02 0.02) = 0.027% HG2 MET 11 - QG2 VAL 108 11.111% * 0.0133% (0.14 1.0 1.00 0.02 0.02) = 0.013% Peak 1360 (0.89, 1.03, 20.80 ppm): 5 chemical-shift based assignments, quality = 0.993, support = 3.34, residual support = 57.3: * O T QG1 VAL 108 - QG2 VAL 108 20.000% * 99.2622% (1.00 10.0 10.00 3.36 57.74) = 99.262% kept HB3 LEU 63 - QG2 VAL 108 20.000% * 0.6635% (0.65 1.0 1.00 0.21 0.12) = 0.663% QD1 LEU 40 - QG2 VAL 108 20.000% * 0.0373% (0.38 1.0 1.00 0.02 0.02) = 0.037% QG1 VAL 18 - QG2 VAL 108 20.000% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.020% QD2 LEU 67 - QG2 VAL 108 20.000% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 1361 (1.03, 1.03, 20.80 ppm): 1 diagonal assignment: * QG2 VAL 108 - QG2 VAL 108 (1.00) kept Peak 1362 (4.58, 4.58, 43.34 ppm): 1 diagonal assignment: * HA1 GLY 109 - HA1 GLY 109 (1.00) kept Peak 1363 (3.67, 4.58, 43.34 ppm): 5 chemical-shift based assignments, quality = 0.99, support = 1.98, residual support = 8.92: * O T HA2 GLY 109 - HA1 GLY 109 20.000% * 98.9563% (1.00 10.0 10.00 2.00 9.01) = 98.956% kept T HB2 TRP 49 - HA1 GLY 109 20.000% * 0.7924% (0.80 1.0 10.00 0.02 0.02) = 0.792% HA ALA 84 - HA1 GLY 109 20.000% * 0.0936% (0.95 1.0 1.00 0.02 0.02) = 0.094% HA THR 118 - HA1 GLY 109 20.000% * 0.0858% (0.87 1.0 1.00 0.02 0.02) = 0.086% HA ILE 119 - HA1 GLY 109 20.000% * 0.0719% (0.73 1.0 1.00 0.02 0.02) = 0.072% Peak 1364 (4.58, 3.67, 43.34 ppm): 7 chemical-shift based assignments, quality = 0.953, support = 1.99, residual support = 8.68: * O T HA1 GLY 109 - HA2 GLY 109 14.286% * 94.0372% (1.00 10.0 10.00 2.00 9.01) = 94.037% kept HA VAL 108 - HA2 GLY 109 14.286% * 3.9540% (0.31 1.0 1.00 2.72 5.28) = 3.954% kept T HA CYS 50 - HA2 GLY 109 14.286% * 0.9383% (1.00 1.0 10.00 0.02 0.02) = 0.938% T HA TRP 49 - HA2 GLY 109 14.286% * 0.9075% (0.97 1.0 10.00 0.02 0.02) = 0.908% HA CYS 21 - HA2 GLY 109 14.286% * 0.0785% (0.84 1.0 1.00 0.02 0.02) = 0.079% HA LYS+ 102 - HA2 GLY 109 14.286% * 0.0458% (0.49 1.0 1.00 0.02 0.02) = 0.046% HA ALA 47 - HA2 GLY 109 14.286% * 0.0387% (0.41 1.0 1.00 0.02 0.02) = 0.039% Peak 1365 (3.67, 3.67, 43.34 ppm): 1 diagonal assignment: * HA2 GLY 109 - HA2 GLY 109 (1.00) kept Peak 1366 (4.46, 4.46, 51.13 ppm): 1 diagonal assignment: * HA ALA 110 - HA ALA 110 (1.00) kept Peak 1367 (1.42, 4.46, 51.13 ppm): 12 chemical-shift based assignments, quality = 0.985, support = 1.25, residual support = 8.96: * O T QB ALA 110 - HA ALA 110 8.333% * 98.4934% (1.00 10.0 10.00 1.27 9.10) = 98.493% kept T QB ALA 61 - HA ALA 110 8.333% * 0.9092% (0.92 1.0 10.00 0.02 0.02) = 0.909% HG LEU 80 - HA ALA 110 8.333% * 0.0983% (1.00 1.0 1.00 0.02 0.02) = 0.098% HG12 ILE 19 - HA ALA 110 8.333% * 0.0976% (0.99 1.0 1.00 0.02 0.02) = 0.098% HB3 LEU 67 - HA ALA 110 8.333% * 0.0789% (0.80 1.0 1.00 0.02 0.02) = 0.079% HB2 LEU 80 - HA ALA 110 8.333% * 0.0677% (0.69 1.0 1.00 0.02 0.02) = 0.068% QG LYS+ 66 - HA ALA 110 8.333% * 0.0597% (0.61 1.0 1.00 0.02 0.02) = 0.060% HD3 LYS+ 121 - HA ALA 110 8.333% * 0.0518% (0.53 1.0 1.00 0.02 0.02) = 0.052% HB3 LYS+ 74 - HA ALA 110 8.333% * 0.0479% (0.49 1.0 1.00 0.02 0.02) = 0.048% HG LEU 73 - HA ALA 110 8.333% * 0.0405% (0.41 1.0 1.00 0.02 0.02) = 0.040% HG2 LYS+ 102 - HA ALA 110 8.333% * 0.0304% (0.31 1.0 1.00 0.02 0.02) = 0.030% QB LEU 98 - HA ALA 110 8.333% * 0.0246% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 1368 (4.46, 1.42, 18.06 ppm): 12 chemical-shift based assignments, quality = 0.982, support = 1.23, residual support = 8.7: * O T HA ALA 110 - QB ALA 110 8.333% * 95.6313% (1.00 10.0 10.00 1.27 9.10) = 95.631% kept HA PHE 55 - QB ALA 110 8.333% * 1.8042% (0.87 1.0 1.00 0.43 0.02) = 1.804% kept HA PHE 55 - QB ALA 61 8.333% * 1.5632% (0.64 1.0 1.00 0.51 0.02) = 1.563% kept T HA ALA 110 - QB ALA 61 8.333% * 0.7077% (0.74 1.0 10.00 0.02 0.02) = 0.708% HA GLN 90 - QB ALA 110 8.333% * 0.0937% (0.98 1.0 1.00 0.02 0.02) = 0.094% HA GLN 90 - QB ALA 61 8.333% * 0.0694% (0.73 1.0 1.00 0.02 0.02) = 0.069% HA VAL 107 - QB ALA 110 8.333% * 0.0295% (0.31 1.0 1.00 0.02 0.02) = 0.030% HA VAL 42 - QB ALA 110 8.333% * 0.0266% (0.28 1.0 1.00 0.02 0.02) = 0.027% HA VAL 107 - QB ALA 61 8.333% * 0.0218% (0.23 1.0 1.00 0.02 0.02) = 0.022% HA VAL 42 - QB ALA 61 8.333% * 0.0197% (0.21 1.0 1.00 0.02 0.02) = 0.020% HA ALA 91 - QB ALA 110 8.333% * 0.0189% (0.20 1.0 1.00 0.02 0.02) = 0.019% HA ALA 91 - QB ALA 61 8.333% * 0.0140% (0.15 1.0 1.00 0.02 0.02) = 0.014% Peak 1369 (1.42, 1.42, 18.06 ppm): 2 diagonal assignments: * QB ALA 110 - QB ALA 110 (1.00) kept QB ALA 61 - QB ALA 61 (0.68) kept Peak 1370 (4.53, 4.53, 54.74 ppm): 1 diagonal assignment: * HA LYS+ 111 - HA LYS+ 111 (1.00) kept Peak 1371 (2.02, 4.53, 54.74 ppm): 12 chemical-shift based assignments, quality = 0.989, support = 7.92, residual support = 271.3: * O T HB2 LYS+ 111 - HA LYS+ 111 8.333% * 98.9314% (1.00 10.0 10.00 8.00 274.21) = 98.931% kept T HG3 GLN 30 - HA LYS+ 111 8.333% * 0.4816% (0.49 1.0 10.00 0.02 0.02) = 0.482% HB2 GLN 17 - HA LYS+ 111 8.333% * 0.0981% (0.99 1.0 1.00 0.02 0.02) = 0.098% QB GLU- 15 - HA LYS+ 111 8.333% * 0.0981% (0.99 1.0 1.00 0.02 0.02) = 0.098% HB3 GLU- 25 - HA LYS+ 111 8.333% * 0.0887% (0.90 1.0 1.00 0.02 0.02) = 0.089% HB3 PRO 68 - HA LYS+ 111 8.333% * 0.0858% (0.87 1.0 1.00 0.02 0.02) = 0.086% QB GLU- 114 - HA LYS+ 111 8.333% * 0.0560% (0.57 1.0 1.00 0.02 0.36) = 0.056% HB ILE 19 - HA LYS+ 111 8.333% * 0.0482% (0.49 1.0 1.00 0.02 0.02) = 0.048% HG2 PRO 68 - HA LYS+ 111 8.333% * 0.0407% (0.41 1.0 1.00 0.02 0.02) = 0.041% HB3 GLU- 100 - HA LYS+ 111 8.333% * 0.0275% (0.28 1.0 1.00 0.02 0.02) = 0.028% HB ILE 119 - HA LYS+ 111 8.333% * 0.0220% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB2 GLN 30 - HA LYS+ 111 8.333% * 0.0220% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 1372 (1.33, 4.53, 54.74 ppm): 13 chemical-shift based assignments, quality = 0.993, support = 6.93, residual support = 272.2: * O T HG2 LYS+ 111 - HA LYS+ 111 7.692% * 99.2615% (1.00 10.0 10.00 6.98 274.21) = 99.261% kept HB2 LEU 31 - HA LYS+ 111 7.692% * 0.0984% (0.99 1.0 1.00 0.02 0.02) = 0.098% HB3 LEU 80 - HA LYS+ 111 7.692% * 0.0916% (0.92 1.0 1.00 0.02 0.02) = 0.092% HG2 LYS+ 99 - HA LYS+ 111 7.692% * 0.0890% (0.90 1.0 1.00 0.02 0.02) = 0.089% HB2 LEU 63 - HA LYS+ 111 7.692% * 0.0829% (0.84 1.0 1.00 0.02 0.02) = 0.083% HG2 LYS+ 38 - HA LYS+ 111 7.692% * 0.0795% (0.80 1.0 1.00 0.02 0.02) = 0.079% HB3 ASP- 44 - HA LYS+ 111 7.692% * 0.0721% (0.73 1.0 1.00 0.02 0.32) = 0.072% QB ALA 124 - HA LYS+ 111 7.692% * 0.0562% (0.57 1.0 1.00 0.02 0.02) = 0.056% QB ALA 88 - HA LYS+ 111 7.692% * 0.0445% (0.45 1.0 1.00 0.02 0.02) = 0.045% HG LEU 98 - HA LYS+ 111 7.692% * 0.0445% (0.45 1.0 1.00 0.02 0.02) = 0.045% QB ALA 84 - HA LYS+ 111 7.692% * 0.0339% (0.34 1.0 1.00 0.02 0.02) = 0.034% HB3 PRO 93 - HA LYS+ 111 7.692% * 0.0306% (0.31 1.0 1.00 0.02 0.02) = 0.031% QG2 THR 77 - HA LYS+ 111 7.692% * 0.0153% (0.15 1.0 1.00 0.02 0.13) = 0.015% Peak 1373 (1.22, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 0.93, support = 7.16, residual support = 247.4: * O T HG3 LYS+ 111 - HA LYS+ 111 12.500% * 89.1263% (1.00 10.0 10.00 7.31 274.21) = 89.126% kept HD2 LYS+ 112 - HA LYS+ 111 12.500% * 10.3263% (0.38 1.0 1.00 6.17 28.95) = 10.326% kept T HG2 LYS+ 74 - HA LYS+ 111 12.500% * 0.3345% (0.38 1.0 10.00 0.02 0.02) = 0.335% HG12 ILE 89 - HA LYS+ 111 12.500% * 0.0883% (0.99 1.0 1.00 0.02 0.52) = 0.088% HB3 LEU 71 - HA LYS+ 111 12.500% * 0.0400% (0.45 1.0 1.00 0.02 0.02) = 0.040% HG LEU 71 - HA LYS+ 111 12.500% * 0.0366% (0.41 1.0 1.00 0.02 0.02) = 0.037% HG3 LYS+ 99 - HA LYS+ 111 12.500% * 0.0304% (0.34 1.0 1.00 0.02 0.02) = 0.030% HG13 ILE 19 - HA LYS+ 111 12.500% * 0.0176% (0.20 1.0 1.00 0.02 0.02) = 0.018% Peak 1374 (1.69, 4.53, 54.74 ppm): 11 chemical-shift based assignments, quality = 0.984, support = 6.1, residual support = 269.7: * T HD2 LYS+ 111 - HA LYS+ 111 9.091% * 98.3525% (1.00 10.00 6.21 274.21) = 98.353% kept T QD LYS+ 102 - HA LYS+ 111 9.091% * 0.6756% (0.69 10.00 0.02 0.02) = 0.676% T QD LYS+ 38 - HA LYS+ 111 9.091% * 0.3036% (0.31 10.00 0.02 0.02) = 0.304% T QD LYS+ 65 - HA LYS+ 111 9.091% * 0.1518% (0.15 10.00 0.02 0.02) = 0.152% HB3 MET 92 - HA LYS+ 111 9.091% * 0.0964% (0.98 1.00 0.02 0.02) = 0.096% HB2 LEU 73 - HA LYS+ 111 9.091% * 0.0882% (0.90 1.00 0.02 0.15) = 0.088% HB2 LEU 123 - HA LYS+ 111 9.091% * 0.0882% (0.90 1.00 0.02 0.02) = 0.088% HG3 PRO 93 - HA LYS+ 111 9.091% * 0.0853% (0.87 1.00 0.02 0.02) = 0.085% QD LYS+ 106 - HA LYS+ 111 9.091% * 0.0714% (0.73 1.00 0.02 0.02) = 0.071% QD LYS+ 99 - HA LYS+ 111 9.091% * 0.0676% (0.69 1.00 0.02 0.02) = 0.068% HB VAL 83 - HA LYS+ 111 9.091% * 0.0195% (0.20 1.00 0.02 0.02) = 0.019% Peak 1375 (1.64, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 0.986, support = 6.12, residual support = 270.2: * T HD3 LYS+ 111 - HA LYS+ 111 12.500% * 98.5544% (1.00 10.00 6.21 274.21) = 98.554% kept T QD LYS+ 33 - HA LYS+ 111 12.500% * 0.8839% (0.90 10.00 0.02 0.02) = 0.884% T QD LYS+ 65 - HA LYS+ 111 12.500% * 0.2457% (0.25 10.00 0.02 0.02) = 0.246% QB ALA 57 - HA LYS+ 111 12.500% * 0.0983% (1.00 1.00 0.02 0.02) = 0.098% HB3 LEU 123 - HA LYS+ 111 12.500% * 0.0884% (0.90 1.00 0.02 0.02) = 0.088% HD2 LYS+ 74 - HA LYS+ 111 12.500% * 0.0823% (0.84 1.00 0.02 0.02) = 0.082% HB2 LYS+ 121 - HA LYS+ 111 12.500% * 0.0274% (0.28 1.00 0.02 0.29) = 0.027% HB VAL 83 - HA LYS+ 111 12.500% * 0.0195% (0.20 1.00 0.02 0.02) = 0.020% Peak 1376 (3.06, 4.53, 54.74 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 5.62, residual support = 273.8: * T QE LYS+ 111 - HA LYS+ 111 33.333% * 99.8490% (1.00 10.00 5.62 274.21) = 99.849% kept HB2 PHE 45 - HA LYS+ 111 33.333% * 0.0945% (0.95 1.00 0.02 2.69) = 0.094% HB2 CYS 21 - HA LYS+ 111 33.333% * 0.0565% (0.57 1.00 0.02 0.02) = 0.057% Peak 1377 (4.53, 2.02, 33.52 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 7.98, residual support = 273.5: * O T HA LYS+ 111 - HB2 LYS+ 111 25.000% * 99.7221% (1.00 10.0 10.00 8.00 274.21) = 99.722% kept T HA LYS+ 111 - HG3 GLN 30 25.000% * 0.2004% (0.20 1.0 10.00 0.02 0.02) = 0.200% HA PRO 52 - HB2 LYS+ 111 25.000% * 0.0645% (0.65 1.0 1.00 0.02 0.02) = 0.065% HA PRO 52 - HG3 GLN 30 25.000% * 0.0130% (0.13 1.0 1.00 0.02 0.02) = 0.013% Peak 1378 (2.02, 2.02, 33.52 ppm): 2 diagonal assignments: * HB2 LYS+ 111 - HB2 LYS+ 111 (1.00) kept HG3 GLN 30 - HG3 GLN 30 (0.10) kept Peak 1379 (1.33, 2.02, 33.52 ppm): 26 chemical-shift based assignments, quality = 0.955, support = 7.11, residual support = 260.9: * O T HG2 LYS+ 111 - HB2 LYS+ 111 3.846% * 94.6614% (1.00 10.0 10.00 7.30 274.21) = 94.661% kept HB2 LEU 31 - HG3 GLN 30 3.846% * 4.3213% (0.20 1.0 1.00 4.58 30.64) = 4.321% kept T HG2 LYS+ 111 - HG3 GLN 30 3.846% * 0.1903% (0.20 1.0 10.00 0.02 0.02) = 0.190% HB2 LEU 31 - HB2 LYS+ 111 3.846% * 0.0938% (0.99 1.0 1.00 0.02 0.02) = 0.094% HB3 LEU 80 - HB2 LYS+ 111 3.846% * 0.0874% (0.92 1.0 1.00 0.02 0.02) = 0.087% HG2 LYS+ 99 - HB2 LYS+ 111 3.846% * 0.0849% (0.90 1.0 1.00 0.02 0.02) = 0.085% HB2 LEU 63 - HB2 LYS+ 111 3.846% * 0.0791% (0.84 1.0 1.00 0.02 0.02) = 0.079% HG2 LYS+ 38 - HB2 LYS+ 111 3.846% * 0.0758% (0.80 1.0 1.00 0.02 0.02) = 0.076% HB3 ASP- 44 - HB2 LYS+ 111 3.846% * 0.0687% (0.73 1.0 1.00 0.02 0.32) = 0.069% QB ALA 124 - HB2 LYS+ 111 3.846% * 0.0536% (0.57 1.0 1.00 0.02 0.02) = 0.054% QB ALA 88 - HB2 LYS+ 111 3.846% * 0.0424% (0.45 1.0 1.00 0.02 0.02) = 0.042% HG LEU 98 - HB2 LYS+ 111 3.846% * 0.0424% (0.45 1.0 1.00 0.02 0.02) = 0.042% QB ALA 84 - HB2 LYS+ 111 3.846% * 0.0323% (0.34 1.0 1.00 0.02 0.02) = 0.032% HB3 PRO 93 - HB2 LYS+ 111 3.846% * 0.0292% (0.31 1.0 1.00 0.02 0.02) = 0.029% HB3 LEU 80 - HG3 GLN 30 3.846% * 0.0176% (0.19 1.0 1.00 0.02 1.02) = 0.018% HG2 LYS+ 99 - HG3 GLN 30 3.846% * 0.0171% (0.18 1.0 1.00 0.02 0.02) = 0.017% HB2 LEU 63 - HG3 GLN 30 3.846% * 0.0159% (0.17 1.0 1.00 0.02 0.02) = 0.016% HG2 LYS+ 38 - HG3 GLN 30 3.846% * 0.0152% (0.16 1.0 1.00 0.02 0.02) = 0.015% QG2 THR 77 - HB2 LYS+ 111 3.846% * 0.0146% (0.15 1.0 1.00 0.02 0.13) = 0.015% HB3 ASP- 44 - HG3 GLN 30 3.846% * 0.0138% (0.15 1.0 1.00 0.02 0.02) = 0.014% QB ALA 124 - HG3 GLN 30 3.846% * 0.0108% (0.11 1.0 1.00 0.02 0.02) = 0.011% QB ALA 88 - HG3 GLN 30 3.846% * 0.0085% (0.09 1.0 1.00 0.02 0.02) = 0.009% HG LEU 98 - HG3 GLN 30 3.846% * 0.0085% (0.09 1.0 1.00 0.02 0.67) = 0.009% QB ALA 84 - HG3 GLN 30 3.846% * 0.0065% (0.07 1.0 1.00 0.02 0.02) = 0.006% HB3 PRO 93 - HG3 GLN 30 3.846% * 0.0059% (0.06 1.0 1.00 0.02 0.02) = 0.006% QG2 THR 77 - HG3 GLN 30 3.846% * 0.0029% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 1380 (1.22, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 0.925, support = 7.14, residual support = 246.1: * O T HG3 LYS+ 111 - HB2 LYS+ 111 6.250% * 88.7132% (1.00 10.0 10.00 7.37 274.21) = 88.713% kept HD2 LYS+ 112 - HB2 LYS+ 111 6.250% * 9.9611% (0.38 1.0 1.00 5.98 28.95) = 9.961% kept T HG LEU 71 - HB2 LYS+ 111 6.250% * 0.3647% (0.41 1.0 10.00 0.02 0.02) = 0.365% T HG2 LYS+ 74 - HB2 LYS+ 111 6.250% * 0.3330% (0.38 1.0 10.00 0.02 0.02) = 0.333% T HG3 LYS+ 111 - HG3 GLN 30 6.250% * 0.1783% (0.20 1.0 10.00 0.02 0.02) = 0.178% T HG13 ILE 19 - HB2 LYS+ 111 6.250% * 0.1756% (0.20 1.0 10.00 0.02 0.02) = 0.176% HG12 ILE 89 - HB2 LYS+ 111 6.250% * 0.0879% (0.99 1.0 1.00 0.02 0.52) = 0.088% T HG2 LYS+ 74 - HG3 GLN 30 6.250% * 0.0669% (0.08 1.0 10.00 0.02 0.02) = 0.067% HB3 LEU 71 - HB2 LYS+ 111 6.250% * 0.0398% (0.45 1.0 1.00 0.02 0.02) = 0.040% HG3 LYS+ 99 - HB2 LYS+ 111 6.250% * 0.0303% (0.34 1.0 1.00 0.02 0.02) = 0.030% HG12 ILE 89 - HG3 GLN 30 6.250% * 0.0177% (0.20 1.0 1.00 0.02 0.02) = 0.018% HB3 LEU 71 - HG3 GLN 30 6.250% * 0.0080% (0.09 1.0 1.00 0.02 0.02) = 0.008% HG LEU 71 - HG3 GLN 30 6.250% * 0.0073% (0.08 1.0 1.00 0.02 0.02) = 0.007% HD2 LYS+ 112 - HG3 GLN 30 6.250% * 0.0067% (0.08 1.0 1.00 0.02 0.02) = 0.007% HG3 LYS+ 99 - HG3 GLN 30 6.250% * 0.0061% (0.07 1.0 1.00 0.02 0.02) = 0.006% HG13 ILE 19 - HG3 GLN 30 6.250% * 0.0035% (0.04 1.0 1.00 0.02 7.82) = 0.004% Peak 1381 (1.69, 2.02, 33.52 ppm): 22 chemical-shift based assignments, quality = 0.977, support = 6.52, residual support = 267.9: * O T HD2 LYS+ 111 - HB2 LYS+ 111 4.545% * 97.6852% (1.00 10.0 10.00 6.68 274.21) = 97.685% kept T QD LYS+ 102 - HB2 LYS+ 111 4.545% * 0.6710% (0.69 1.0 10.00 0.02 0.02) = 0.671% T QD LYS+ 38 - HB2 LYS+ 111 4.545% * 0.3015% (0.31 1.0 10.00 0.02 0.02) = 0.302% T HD2 LYS+ 111 - HG3 GLN 30 4.545% * 0.1963% (0.20 1.0 10.00 0.02 0.02) = 0.196% T HG3 PRO 93 - HG3 GLN 30 4.545% * 0.1703% (0.17 1.0 10.00 0.02 0.02) = 0.170% T QD LYS+ 65 - HB2 LYS+ 111 4.545% * 0.1507% (0.15 1.0 10.00 0.02 0.02) = 0.151% T QD LYS+ 102 - HG3 GLN 30 4.545% * 0.1349% (0.14 1.0 10.00 0.02 0.02) = 0.135% HB3 MET 92 - HB2 LYS+ 111 4.545% * 0.0958% (0.98 1.0 1.00 0.02 0.02) = 0.096% HB2 LEU 73 - HB2 LYS+ 111 4.545% * 0.0876% (0.90 1.0 1.00 0.02 0.15) = 0.088% HB2 LEU 123 - HB2 LYS+ 111 4.545% * 0.0876% (0.90 1.0 1.00 0.02 0.02) = 0.088% HG3 PRO 93 - HB2 LYS+ 111 4.545% * 0.0847% (0.87 1.0 1.00 0.02 0.02) = 0.085% QD LYS+ 106 - HB2 LYS+ 111 4.545% * 0.0709% (0.73 1.0 1.00 0.02 0.02) = 0.071% QD LYS+ 99 - HB2 LYS+ 111 4.545% * 0.0671% (0.69 1.0 1.00 0.02 0.02) = 0.067% T QD LYS+ 38 - HG3 GLN 30 4.545% * 0.0606% (0.06 1.0 10.00 0.02 0.02) = 0.061% T QD LYS+ 65 - HG3 GLN 30 4.545% * 0.0303% (0.03 1.0 10.00 0.02 0.02) = 0.030% HB VAL 83 - HB2 LYS+ 111 4.545% * 0.0193% (0.20 1.0 1.00 0.02 0.02) = 0.019% HB3 MET 92 - HG3 GLN 30 4.545% * 0.0192% (0.20 1.0 1.00 0.02 0.02) = 0.019% HB2 LEU 73 - HG3 GLN 30 4.545% * 0.0176% (0.18 1.0 1.00 0.02 0.71) = 0.018% HB2 LEU 123 - HG3 GLN 30 4.545% * 0.0176% (0.18 1.0 1.00 0.02 2.77) = 0.018% QD LYS+ 106 - HG3 GLN 30 4.545% * 0.0143% (0.15 1.0 1.00 0.02 0.02) = 0.014% QD LYS+ 99 - HG3 GLN 30 4.545% * 0.0135% (0.14 1.0 1.00 0.02 0.02) = 0.013% HB VAL 83 - HG3 GLN 30 4.545% * 0.0039% (0.04 1.0 1.00 0.02 0.02) = 0.004% Peak 1382 (1.64, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 0.975, support = 6.51, residual support = 267.3: * O T HD3 LYS+ 111 - HB2 LYS+ 111 6.250% * 97.4939% (1.00 10.0 10.00 6.68 274.21) = 97.494% kept T QD LYS+ 33 - HB2 LYS+ 111 6.250% * 0.8744% (0.90 1.0 10.00 0.02 0.02) = 0.874% T QD LYS+ 33 - HG3 GLN 30 6.250% * 0.7684% (0.18 1.0 10.00 0.09 0.02) = 0.768% T QD LYS+ 65 - HB2 LYS+ 111 6.250% * 0.2431% (0.25 1.0 10.00 0.02 0.02) = 0.243% T HD3 LYS+ 111 - HG3 GLN 30 6.250% * 0.1960% (0.20 1.0 10.00 0.02 0.02) = 0.196% QB ALA 57 - HB2 LYS+ 111 6.250% * 0.0973% (1.00 1.0 1.00 0.02 0.02) = 0.097% HB3 LEU 123 - HB2 LYS+ 111 6.250% * 0.0874% (0.90 1.0 1.00 0.02 0.02) = 0.087% HD2 LYS+ 74 - HB2 LYS+ 111 6.250% * 0.0814% (0.84 1.0 1.00 0.02 0.02) = 0.081% T QD LYS+ 65 - HG3 GLN 30 6.250% * 0.0489% (0.05 1.0 10.00 0.02 0.02) = 0.049% HB2 LYS+ 121 - HB2 LYS+ 111 6.250% * 0.0271% (0.28 1.0 1.00 0.02 0.29) = 0.027% QB ALA 57 - HG3 GLN 30 6.250% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.020% HB VAL 83 - HB2 LYS+ 111 6.250% * 0.0193% (0.20 1.0 1.00 0.02 0.02) = 0.019% HB3 LEU 123 - HG3 GLN 30 6.250% * 0.0176% (0.18 1.0 1.00 0.02 2.77) = 0.018% HD2 LYS+ 74 - HG3 GLN 30 6.250% * 0.0164% (0.17 1.0 1.00 0.02 0.02) = 0.016% HB2 LYS+ 121 - HG3 GLN 30 6.250% * 0.0054% (0.06 1.0 1.00 0.02 4.21) = 0.005% HB VAL 83 - HG3 GLN 30 6.250% * 0.0039% (0.04 1.0 1.00 0.02 0.02) = 0.004% Peak 1383 (3.06, 2.02, 33.52 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 6.1, residual support = 273.2: * T QE LYS+ 111 - HB2 LYS+ 111 16.667% * 99.6189% (1.00 10.00 6.12 274.21) = 99.619% kept T QE LYS+ 111 - HG3 GLN 30 16.667% * 0.2002% (0.20 10.00 0.02 0.02) = 0.200% HB2 PHE 45 - HB2 LYS+ 111 16.667% * 0.0942% (0.95 1.00 0.02 2.69) = 0.094% HB2 CYS 21 - HB2 LYS+ 111 16.667% * 0.0564% (0.57 1.00 0.02 0.02) = 0.056% HB2 PHE 45 - HG3 GLN 30 16.667% * 0.0189% (0.19 1.00 0.02 0.02) = 0.019% HB2 CYS 21 - HG3 GLN 30 16.667% * 0.0113% (0.11 1.00 0.02 0.02) = 0.011% Peak 1384 (4.53, 1.33, 24.92 ppm): 2 chemical-shift based assignments, quality = 0.999, support = 6.98, residual support = 274.0: * O T HA LYS+ 111 - HG2 LYS+ 111 50.000% * 99.9354% (1.00 10.0 10.00 6.98 274.21) = 99.935% kept HA PRO 52 - HG2 LYS+ 111 50.000% * 0.0646% (0.65 1.0 1.00 0.02 0.02) = 0.065% Peak 1385 (2.02, 1.33, 24.92 ppm): 12 chemical-shift based assignments, quality = 0.989, support = 7.23, residual support = 271.3: * O T HB2 LYS+ 111 - HG2 LYS+ 111 8.333% * 98.9314% (1.00 10.0 10.00 7.30 274.21) = 98.931% kept T HG3 GLN 30 - HG2 LYS+ 111 8.333% * 0.4816% (0.49 1.0 10.00 0.02 0.02) = 0.482% HB2 GLN 17 - HG2 LYS+ 111 8.333% * 0.0981% (0.99 1.0 1.00 0.02 0.02) = 0.098% QB GLU- 15 - HG2 LYS+ 111 8.333% * 0.0981% (0.99 1.0 1.00 0.02 0.02) = 0.098% HB3 GLU- 25 - HG2 LYS+ 111 8.333% * 0.0887% (0.90 1.0 1.00 0.02 0.02) = 0.089% HB3 PRO 68 - HG2 LYS+ 111 8.333% * 0.0858% (0.87 1.0 1.00 0.02 0.02) = 0.086% QB GLU- 114 - HG2 LYS+ 111 8.333% * 0.0560% (0.57 1.0 1.00 0.02 0.36) = 0.056% HB ILE 19 - HG2 LYS+ 111 8.333% * 0.0482% (0.49 1.0 1.00 0.02 0.02) = 0.048% HG2 PRO 68 - HG2 LYS+ 111 8.333% * 0.0407% (0.41 1.0 1.00 0.02 0.02) = 0.041% HB3 GLU- 100 - HG2 LYS+ 111 8.333% * 0.0275% (0.28 1.0 1.00 0.02 0.02) = 0.028% HB ILE 119 - HG2 LYS+ 111 8.333% * 0.0220% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB2 GLN 30 - HG2 LYS+ 111 8.333% * 0.0220% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 1386 (1.33, 1.33, 24.92 ppm): 1 diagonal assignment: * HG2 LYS+ 111 - HG2 LYS+ 111 (1.00) kept Peak 1387 (1.22, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 0.951, support = 5.19, residual support = 190.5: * O T HG3 LYS+ 111 - HG2 LYS+ 111 12.500% * 68.7369% (1.00 10.0 10.00 6.81 274.21) = 68.737% kept T HG12 ILE 89 - HG2 LYS+ 111 12.500% * 24.0504% (0.99 1.0 10.00 0.71 0.52) = 24.050% kept HD2 LYS+ 112 - HG2 LYS+ 111 12.500% * 6.6476% (0.38 1.0 1.00 5.15 28.95) = 6.648% kept T HG2 LYS+ 74 - HG2 LYS+ 111 12.500% * 0.2580% (0.38 1.0 10.00 0.02 0.02) = 0.258% T HG3 LYS+ 99 - HG2 LYS+ 111 12.500% * 0.2345% (0.34 1.0 10.00 0.02 0.02) = 0.234% HB3 LEU 71 - HG2 LYS+ 111 12.500% * 0.0308% (0.45 1.0 1.00 0.02 0.02) = 0.031% HG LEU 71 - HG2 LYS+ 111 12.500% * 0.0283% (0.41 1.0 1.00 0.02 0.02) = 0.028% HG13 ILE 19 - HG2 LYS+ 111 12.500% * 0.0136% (0.20 1.0 1.00 0.02 0.02) = 0.014% Peak 1388 (1.69, 1.33, 24.92 ppm): 11 chemical-shift based assignments, quality = 0.971, support = 5.94, residual support = 266.4: * O T HD2 LYS+ 111 - HG2 LYS+ 111 9.091% * 97.1375% (1.00 10.0 10.00 6.11 274.21) = 97.138% kept T QD LYS+ 106 - HG2 LYS+ 111 9.091% * 0.7054% (0.73 1.0 10.00 0.02 0.02) = 0.705% T QD LYS+ 99 - HG2 LYS+ 111 9.091% * 0.6672% (0.69 1.0 10.00 0.02 0.02) = 0.667% T QD LYS+ 102 - HG2 LYS+ 111 9.091% * 0.6672% (0.69 1.0 10.00 0.02 0.02) = 0.667% T QD LYS+ 38 - HG2 LYS+ 111 9.091% * 0.2998% (0.31 1.0 10.00 0.02 0.02) = 0.300% T QD LYS+ 65 - HG2 LYS+ 111 9.091% * 0.1499% (0.15 1.0 10.00 0.02 0.02) = 0.150% HB3 MET 92 - HG2 LYS+ 111 9.091% * 0.0952% (0.98 1.0 1.00 0.02 0.02) = 0.095% HB2 LEU 73 - HG2 LYS+ 111 9.091% * 0.0871% (0.90 1.0 1.00 0.02 0.15) = 0.087% HB2 LEU 123 - HG2 LYS+ 111 9.091% * 0.0871% (0.90 1.0 1.00 0.02 0.02) = 0.087% HG3 PRO 93 - HG2 LYS+ 111 9.091% * 0.0843% (0.87 1.0 1.00 0.02 0.02) = 0.084% HB VAL 83 - HG2 LYS+ 111 9.091% * 0.0192% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 1389 (1.64, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 0.978, support = 5.98, residual support = 268.3: * O T HD3 LYS+ 111 - HG2 LYS+ 111 12.500% * 97.8296% (1.00 10.0 10.00 6.11 274.21) = 97.830% kept T QD LYS+ 33 - HG2 LYS+ 111 12.500% * 0.8774% (0.90 1.0 10.00 0.02 0.02) = 0.877% T HD2 LYS+ 74 - HG2 LYS+ 111 12.500% * 0.8171% (0.84 1.0 10.00 0.02 0.02) = 0.817% T QD LYS+ 65 - HG2 LYS+ 111 12.500% * 0.2439% (0.25 1.0 10.00 0.02 0.02) = 0.244% QB ALA 57 - HG2 LYS+ 111 12.500% * 0.0976% (1.00 1.0 1.00 0.02 0.02) = 0.098% HB3 LEU 123 - HG2 LYS+ 111 12.500% * 0.0877% (0.90 1.0 1.00 0.02 0.02) = 0.088% HB2 LYS+ 121 - HG2 LYS+ 111 12.500% * 0.0272% (0.28 1.0 1.00 0.02 0.29) = 0.027% HB VAL 83 - HG2 LYS+ 111 12.500% * 0.0194% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 1390 (3.06, 1.33, 24.92 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 5.43, residual support = 269.4: * O T QE LYS+ 111 - HG2 LYS+ 111 33.333% * 98.2209% (1.00 10.0 10.00 5.52 274.21) = 98.221% kept HB2 PHE 45 - HG2 LYS+ 111 33.333% * 1.7235% (0.95 1.0 1.00 0.37 2.69) = 1.723% kept HB2 CYS 21 - HG2 LYS+ 111 33.333% * 0.0556% (0.57 1.0 1.00 0.02 0.02) = 0.056% Peak 1391 (4.53, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 7.3, residual support = 273.7: * O T HA LYS+ 111 - HG3 LYS+ 111 25.000% * 99.8218% (1.00 10.0 10.00 7.31 274.21) = 99.822% kept T HA LYS+ 111 - HG2 LYS+ 74 25.000% * 0.1067% (0.11 1.0 10.00 0.02 0.02) = 0.107% HA PRO 52 - HG3 LYS+ 111 25.000% * 0.0646% (0.65 1.0 1.00 0.02 0.02) = 0.065% HA PRO 52 - HG2 LYS+ 74 25.000% * 0.0069% (0.07 1.0 1.00 0.02 0.02) = 0.007% Peak 1392 (2.02, 1.22, 24.92 ppm): 24 chemical-shift based assignments, quality = 0.982, support = 7.24, residual support = 269.4: * O T HB2 LYS+ 111 - HG3 LYS+ 111 4.167% * 98.2440% (1.00 10.0 10.00 7.37 274.21) = 98.244% kept T HG3 GLN 30 - HG3 LYS+ 111 4.167% * 0.4782% (0.49 1.0 10.00 0.02 0.02) = 0.478% T HB ILE 19 - HG3 LYS+ 111 4.167% * 0.4782% (0.49 1.0 10.00 0.02 0.02) = 0.478% T HB2 LYS+ 111 - HG2 LYS+ 74 4.167% * 0.1050% (0.11 1.0 10.00 0.02 0.02) = 0.105% QB GLU- 15 - HG3 LYS+ 111 4.167% * 0.0974% (0.99 1.0 1.00 0.02 0.02) = 0.097% HB2 GLN 17 - HG3 LYS+ 111 4.167% * 0.0974% (0.99 1.0 1.00 0.02 0.02) = 0.097% HB3 GLU- 25 - HG3 LYS+ 111 4.167% * 0.0881% (0.90 1.0 1.00 0.02 0.02) = 0.088% HB3 PRO 68 - HG3 LYS+ 111 4.167% * 0.0852% (0.87 1.0 1.00 0.02 0.02) = 0.085% QB GLU- 114 - HG3 LYS+ 111 4.167% * 0.0556% (0.57 1.0 1.00 0.02 0.36) = 0.056% T HG3 GLN 30 - HG2 LYS+ 74 4.167% * 0.0511% (0.05 1.0 10.00 0.02 0.02) = 0.051% T HB ILE 19 - HG2 LYS+ 74 4.167% * 0.0511% (0.05 1.0 10.00 0.02 5.61) = 0.051% HG2 PRO 68 - HG3 LYS+ 111 4.167% * 0.0404% (0.41 1.0 1.00 0.02 0.02) = 0.040% HB3 GLU- 100 - HG3 LYS+ 111 4.167% * 0.0273% (0.28 1.0 1.00 0.02 0.02) = 0.027% HB ILE 119 - HG3 LYS+ 111 4.167% * 0.0219% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB2 GLN 30 - HG3 LYS+ 111 4.167% * 0.0219% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB2 GLN 17 - HG2 LYS+ 74 4.167% * 0.0104% (0.11 1.0 1.00 0.02 0.02) = 0.010% QB GLU- 15 - HG2 LYS+ 74 4.167% * 0.0104% (0.11 1.0 1.00 0.02 0.02) = 0.010% HB3 GLU- 25 - HG2 LYS+ 74 4.167% * 0.0094% (0.10 1.0 1.00 0.02 0.02) = 0.009% HB3 PRO 68 - HG2 LYS+ 74 4.167% * 0.0091% (0.09 1.0 1.00 0.02 0.02) = 0.009% QB GLU- 114 - HG2 LYS+ 74 4.167% * 0.0059% (0.06 1.0 1.00 0.02 0.02) = 0.006% HG2 PRO 68 - HG2 LYS+ 74 4.167% * 0.0043% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB3 GLU- 100 - HG2 LYS+ 74 4.167% * 0.0029% (0.03 1.0 1.00 0.02 0.02) = 0.003% HB2 GLN 30 - HG2 LYS+ 74 4.167% * 0.0023% (0.02 1.0 1.00 0.02 0.02) = 0.002% HB ILE 119 - HG2 LYS+ 74 4.167% * 0.0023% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 1393 (1.33, 1.22, 24.92 ppm): 26 chemical-shift based assignments, quality = 0.988, support = 6.65, residual support = 267.9: * O T HG2 LYS+ 111 - HG3 LYS+ 111 3.846% * 97.6916% (1.00 10.0 10.00 6.81 274.21) = 97.692% kept HB2 LEU 63 - HG3 LYS+ 111 3.846% * 1.3216% (0.84 1.0 1.00 0.32 0.02) = 1.322% kept T HG2 LYS+ 111 - HG2 LYS+ 74 3.846% * 0.1044% (0.11 1.0 10.00 0.02 0.02) = 0.104% HB2 LEU 31 - HG3 LYS+ 111 3.846% * 0.0968% (0.99 1.0 1.00 0.02 0.02) = 0.097% T HG2 LYS+ 99 - HG2 LYS+ 74 3.846% * 0.0936% (0.10 1.0 10.00 0.02 0.02) = 0.094% HB3 LEU 80 - HG3 LYS+ 111 3.846% * 0.0902% (0.92 1.0 1.00 0.02 0.02) = 0.090% HG2 LYS+ 99 - HG3 LYS+ 111 3.846% * 0.0876% (0.90 1.0 1.00 0.02 0.02) = 0.088% T HG2 LYS+ 38 - HG2 LYS+ 74 3.846% * 0.0836% (0.09 1.0 10.00 0.02 0.02) = 0.084% HG2 LYS+ 38 - HG3 LYS+ 111 3.846% * 0.0782% (0.80 1.0 1.00 0.02 0.02) = 0.078% HB3 ASP- 44 - HG3 LYS+ 111 3.846% * 0.0709% (0.73 1.0 1.00 0.02 0.32) = 0.071% QB ALA 124 - HG3 LYS+ 111 3.846% * 0.0553% (0.57 1.0 1.00 0.02 0.02) = 0.055% QB ALA 88 - HG3 LYS+ 111 3.846% * 0.0438% (0.45 1.0 1.00 0.02 0.02) = 0.044% HG LEU 98 - HG3 LYS+ 111 3.846% * 0.0438% (0.45 1.0 1.00 0.02 0.02) = 0.044% QB ALA 84 - HG3 LYS+ 111 3.846% * 0.0333% (0.34 1.0 1.00 0.02 0.02) = 0.033% HB3 PRO 93 - HG3 LYS+ 111 3.846% * 0.0302% (0.31 1.0 1.00 0.02 0.02) = 0.030% QG2 THR 77 - HG3 LYS+ 111 3.846% * 0.0151% (0.15 1.0 1.00 0.02 0.13) = 0.015% HB2 LEU 31 - HG2 LYS+ 74 3.846% * 0.0103% (0.11 1.0 1.00 0.02 0.02) = 0.010% HB3 LEU 80 - HG2 LYS+ 74 3.846% * 0.0096% (0.10 1.0 1.00 0.02 0.02) = 0.010% HB2 LEU 63 - HG2 LYS+ 74 3.846% * 0.0087% (0.09 1.0 1.00 0.02 0.12) = 0.009% HB3 ASP- 44 - HG2 LYS+ 74 3.846% * 0.0076% (0.08 1.0 1.00 0.02 1.32) = 0.008% QB ALA 124 - HG2 LYS+ 74 3.846% * 0.0059% (0.06 1.0 1.00 0.02 0.02) = 0.006% QB ALA 88 - HG2 LYS+ 74 3.846% * 0.0047% (0.05 1.0 1.00 0.02 0.02) = 0.005% HG LEU 98 - HG2 LYS+ 74 3.846% * 0.0047% (0.05 1.0 1.00 0.02 0.02) = 0.005% QB ALA 84 - HG2 LYS+ 74 3.846% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB3 PRO 93 - HG2 LYS+ 74 3.846% * 0.0032% (0.03 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 77 - HG2 LYS+ 74 3.846% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 1394 (1.22, 1.22, 24.92 ppm): 2 diagonal assignments: * HG3 LYS+ 111 - HG3 LYS+ 111 (1.00) kept HG2 LYS+ 74 - HG2 LYS+ 74 (0.04) kept Peak 1395 (1.69, 1.22, 24.92 ppm): 22 chemical-shift based assignments, quality = 0.95, support = 5.16, residual support = 260.3: * O T HD2 LYS+ 111 - HG3 LYS+ 111 4.545% * 94.7588% (1.00 10.0 10.00 5.34 274.21) = 94.759% kept HB2 LEU 73 - HG2 LYS+ 74 4.545% * 2.0582% (0.10 1.0 1.00 4.53 24.09) = 2.058% kept T QD LYS+ 106 - HG3 LYS+ 111 4.545% * 0.6881% (0.73 1.0 10.00 0.02 0.02) = 0.688% T QD LYS+ 99 - HG3 LYS+ 111 4.545% * 0.6509% (0.69 1.0 10.00 0.02 0.02) = 0.651% T QD LYS+ 102 - HG3 LYS+ 111 4.545% * 0.6509% (0.69 1.0 10.00 0.02 0.02) = 0.651% T QD LYS+ 38 - HG3 LYS+ 111 4.545% * 0.2925% (0.31 1.0 10.00 0.02 0.02) = 0.292% T QD LYS+ 65 - HG3 LYS+ 111 4.545% * 0.1462% (0.15 1.0 10.00 0.02 0.02) = 0.146% T HD2 LYS+ 111 - HG2 LYS+ 74 4.545% * 0.1013% (0.11 1.0 10.00 0.02 0.02) = 0.101% HB3 MET 92 - HG3 LYS+ 111 4.545% * 0.0929% (0.98 1.0 1.00 0.02 0.02) = 0.093% HB2 LEU 73 - HG3 LYS+ 111 4.545% * 0.0850% (0.90 1.0 1.00 0.02 0.15) = 0.085% HB2 LEU 123 - HG3 LYS+ 111 4.545% * 0.0850% (0.90 1.0 1.00 0.02 0.02) = 0.085% HG3 PRO 93 - HG3 LYS+ 111 4.545% * 0.0822% (0.87 1.0 1.00 0.02 0.02) = 0.082% T QD LYS+ 106 - HG2 LYS+ 74 4.545% * 0.0735% (0.08 1.0 10.00 0.02 0.02) = 0.074% T QD LYS+ 99 - HG2 LYS+ 74 4.545% * 0.0696% (0.07 1.0 10.00 0.02 0.02) = 0.070% T QD LYS+ 102 - HG2 LYS+ 74 4.545% * 0.0696% (0.07 1.0 10.00 0.02 0.02) = 0.070% T QD LYS+ 38 - HG2 LYS+ 74 4.545% * 0.0313% (0.03 1.0 10.00 0.02 0.02) = 0.031% HB VAL 83 - HG3 LYS+ 111 4.545% * 0.0188% (0.20 1.0 1.00 0.02 0.02) = 0.019% T QD LYS+ 65 - HG2 LYS+ 74 4.545% * 0.0156% (0.02 1.0 10.00 0.02 0.02) = 0.016% HB3 MET 92 - HG2 LYS+ 74 4.545% * 0.0099% (0.10 1.0 1.00 0.02 0.02) = 0.010% HB2 LEU 123 - HG2 LYS+ 74 4.545% * 0.0091% (0.10 1.0 1.00 0.02 0.02) = 0.009% HG3 PRO 93 - HG2 LYS+ 74 4.545% * 0.0088% (0.09 1.0 1.00 0.02 0.02) = 0.009% HB VAL 83 - HG2 LYS+ 74 4.545% * 0.0020% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 1396 (1.64, 1.22, 24.92 ppm): 16 chemical-shift based assignments, quality = 0.905, support = 5.15, residual support = 259.1: * O T HD3 LYS+ 111 - HG3 LYS+ 111 6.250% * 89.7666% (1.00 10.0 10.00 5.34 274.21) = 89.767% kept O T HD2 LYS+ 74 - HG2 LYS+ 74 6.250% * 8.0133% (0.09 10.0 10.00 4.42 162.06) = 8.013% kept T QD LYS+ 33 - HG3 LYS+ 111 6.250% * 0.8051% (0.90 1.0 10.00 0.02 0.02) = 0.805% T HD2 LYS+ 74 - HG3 LYS+ 111 6.250% * 0.7498% (0.84 1.0 10.00 0.02 0.02) = 0.750% T QD LYS+ 65 - HG3 LYS+ 111 6.250% * 0.2238% (0.25 1.0 10.00 0.02 0.02) = 0.224% T HD3 LYS+ 111 - HG2 LYS+ 74 6.250% * 0.0959% (0.11 1.0 10.00 0.02 0.02) = 0.096% QB ALA 57 - HG3 LYS+ 111 6.250% * 0.0896% (1.00 1.0 1.00 0.02 0.02) = 0.090% T QD LYS+ 33 - HG2 LYS+ 74 6.250% * 0.0860% (0.10 1.0 10.00 0.02 0.02) = 0.086% HB3 LEU 123 - HG3 LYS+ 111 6.250% * 0.0805% (0.90 1.0 1.00 0.02 0.02) = 0.081% HB2 LYS+ 121 - HG3 LYS+ 111 6.250% * 0.0250% (0.28 1.0 1.00 0.02 0.29) = 0.025% T QD LYS+ 65 - HG2 LYS+ 74 6.250% * 0.0239% (0.03 1.0 10.00 0.02 0.02) = 0.024% HB VAL 83 - HG3 LYS+ 111 6.250% * 0.0178% (0.20 1.0 1.00 0.02 0.02) = 0.018% QB ALA 57 - HG2 LYS+ 74 6.250% * 0.0096% (0.11 1.0 1.00 0.02 0.02) = 0.010% HB3 LEU 123 - HG2 LYS+ 74 6.250% * 0.0086% (0.10 1.0 1.00 0.02 0.02) = 0.009% HB2 LYS+ 121 - HG2 LYS+ 74 6.250% * 0.0027% (0.03 1.0 1.00 0.02 0.18) = 0.003% HB VAL 83 - HG2 LYS+ 74 6.250% * 0.0019% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 1397 (3.06, 1.22, 24.92 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 5.37, residual support = 273.5: * O T QE LYS+ 111 - HG3 LYS+ 111 16.667% * 99.7265% (1.00 10.0 10.00 5.39 274.21) = 99.727% kept T QE LYS+ 111 - HG2 LYS+ 74 16.667% * 0.1066% (0.11 1.0 10.00 0.02 0.02) = 0.107% HB2 PHE 45 - HG3 LYS+ 111 16.667% * 0.0943% (0.95 1.0 1.00 0.02 2.69) = 0.094% HB2 CYS 21 - HG3 LYS+ 111 16.667% * 0.0565% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB2 PHE 45 - HG2 LYS+ 74 16.667% * 0.0101% (0.10 1.0 1.00 0.02 0.02) = 0.010% HB2 CYS 21 - HG2 LYS+ 74 16.667% * 0.0060% (0.06 1.0 1.00 0.02 3.29) = 0.006% Peak 1398 (4.53, 1.69, 29.56 ppm): 8 chemical-shift based assignments, quality = 0.994, support = 6.17, residual support = 272.6: * T HA LYS+ 111 - HD2 LYS+ 111 12.500% * 99.4172% (1.00 10.00 6.21 274.21) = 99.417% kept T HA LYS+ 111 - QD LYS+ 102 12.500% * 0.2599% (0.26 10.00 0.02 0.02) = 0.260% T HA LYS+ 111 - QD LYS+ 65 12.500% * 0.1523% (0.15 10.00 0.02 0.02) = 0.152% T HA LYS+ 111 - QD LYS+ 38 12.500% * 0.0748% (0.08 10.00 0.02 0.02) = 0.075% HA PRO 52 - HD2 LYS+ 111 12.500% * 0.0643% (0.65 1.00 0.02 0.02) = 0.064% HA PRO 52 - QD LYS+ 102 12.500% * 0.0168% (0.17 1.00 0.02 0.02) = 0.017% HA PRO 52 - QD LYS+ 65 12.500% * 0.0099% (0.10 1.00 0.02 0.02) = 0.010% HA PRO 52 - QD LYS+ 38 12.500% * 0.0048% (0.05 1.00 0.02 0.02) = 0.005% Peak 1399 (2.02, 1.69, 29.56 ppm): 48 chemical-shift based assignments, quality = 0.979, support = 6.54, residual support = 268.6: * O T HB2 LYS+ 111 - HD2 LYS+ 111 2.083% * 97.9440% (1.00 10.0 10.00 6.68 274.21) = 97.944% kept T HG3 GLN 30 - HD2 LYS+ 111 2.083% * 0.4767% (0.49 1.0 10.00 0.02 0.02) = 0.477% T HB2 LYS+ 111 - QD LYS+ 102 2.083% * 0.2561% (0.26 1.0 10.00 0.02 0.02) = 0.256% T HB2 LYS+ 111 - QD LYS+ 65 2.083% * 0.1500% (0.15 1.0 10.00 0.02 0.02) = 0.150% T HG3 GLN 30 - QD LYS+ 102 2.083% * 0.1246% (0.13 1.0 10.00 0.02 0.02) = 0.125% HB2 GLN 17 - HD2 LYS+ 111 2.083% * 0.0971% (0.99 1.0 1.00 0.02 0.02) = 0.097% QB GLU- 15 - HD2 LYS+ 111 2.083% * 0.0971% (0.99 1.0 1.00 0.02 0.02) = 0.097% HB3 GLU- 25 - HD2 LYS+ 111 2.083% * 0.0878% (0.90 1.0 1.00 0.02 0.02) = 0.088% HB3 PRO 68 - HD2 LYS+ 111 2.083% * 0.0850% (0.87 1.0 1.00 0.02 0.02) = 0.085% T HB2 LYS+ 111 - QD LYS+ 38 2.083% * 0.0737% (0.08 1.0 10.00 0.02 0.02) = 0.074% T HG3 GLN 30 - QD LYS+ 65 2.083% * 0.0730% (0.07 1.0 10.00 0.02 0.02) = 0.073% QB GLU- 114 - HD2 LYS+ 111 2.083% * 0.0555% (0.57 1.0 1.00 0.02 0.36) = 0.055% HB ILE 19 - HD2 LYS+ 111 2.083% * 0.0477% (0.49 1.0 1.00 0.02 0.02) = 0.048% HG2 PRO 68 - HD2 LYS+ 111 2.083% * 0.0403% (0.41 1.0 1.00 0.02 0.02) = 0.040% T HG3 GLN 30 - QD LYS+ 38 2.083% * 0.0359% (0.04 1.0 10.00 0.02 0.02) = 0.036% HB3 GLU- 100 - HD2 LYS+ 111 2.083% * 0.0272% (0.28 1.0 1.00 0.02 0.02) = 0.027% QB GLU- 15 - QD LYS+ 102 2.083% * 0.0254% (0.26 1.0 1.00 0.02 0.02) = 0.025% HB2 GLN 17 - QD LYS+ 102 2.083% * 0.0254% (0.26 1.0 1.00 0.02 0.02) = 0.025% HB3 GLU- 25 - QD LYS+ 102 2.083% * 0.0230% (0.23 1.0 1.00 0.02 0.02) = 0.023% HB3 PRO 68 - QD LYS+ 102 2.083% * 0.0222% (0.23 1.0 1.00 0.02 0.02) = 0.022% HB ILE 119 - HD2 LYS+ 111 2.083% * 0.0218% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB2 GLN 30 - HD2 LYS+ 111 2.083% * 0.0218% (0.22 1.0 1.00 0.02 0.02) = 0.022% QB GLU- 15 - QD LYS+ 65 2.083% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB2 GLN 17 - QD LYS+ 65 2.083% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.015% QB GLU- 114 - QD LYS+ 102 2.083% * 0.0145% (0.15 1.0 1.00 0.02 0.02) = 0.014% HB3 GLU- 25 - QD LYS+ 65 2.083% * 0.0135% (0.14 1.0 1.00 0.02 0.02) = 0.013% HB3 PRO 68 - QD LYS+ 65 2.083% * 0.0130% (0.13 1.0 1.00 0.02 0.02) = 0.013% HB ILE 19 - QD LYS+ 102 2.083% * 0.0125% (0.13 1.0 1.00 0.02 2.06) = 0.012% HG2 PRO 68 - QD LYS+ 102 2.083% * 0.0105% (0.11 1.0 1.00 0.02 0.02) = 0.011% QB GLU- 114 - QD LYS+ 65 2.083% * 0.0085% (0.09 1.0 1.00 0.02 0.02) = 0.008% HB2 GLN 17 - QD LYS+ 38 2.083% * 0.0073% (0.07 1.0 1.00 0.02 0.02) = 0.007% QB GLU- 15 - QD LYS+ 38 2.083% * 0.0073% (0.07 1.0 1.00 0.02 0.02) = 0.007% HB ILE 19 - QD LYS+ 65 2.083% * 0.0073% (0.07 1.0 1.00 0.02 0.02) = 0.007% HB3 GLU- 100 - QD LYS+ 102 2.083% * 0.0071% (0.07 1.0 1.00 0.02 0.02) = 0.007% HB3 GLU- 25 - QD LYS+ 38 2.083% * 0.0066% (0.07 1.0 1.00 0.02 0.02) = 0.007% HB3 PRO 68 - QD LYS+ 38 2.083% * 0.0064% (0.07 1.0 1.00 0.02 0.02) = 0.006% HG2 PRO 68 - QD LYS+ 65 2.083% * 0.0062% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB ILE 119 - QD LYS+ 102 2.083% * 0.0057% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB2 GLN 30 - QD LYS+ 102 2.083% * 0.0057% (0.06 1.0 1.00 0.02 0.02) = 0.006% QB GLU- 114 - QD LYS+ 38 2.083% * 0.0042% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB3 GLU- 100 - QD LYS+ 65 2.083% * 0.0042% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB ILE 19 - QD LYS+ 38 2.083% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB ILE 119 - QD LYS+ 65 2.083% * 0.0033% (0.03 1.0 1.00 0.02 0.02) = 0.003% HB2 GLN 30 - QD LYS+ 65 2.083% * 0.0033% (0.03 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 68 - QD LYS+ 38 2.083% * 0.0030% (0.03 1.0 1.00 0.02 0.02) = 0.003% HB3 GLU- 100 - QD LYS+ 38 2.083% * 0.0020% (0.02 1.0 1.00 0.02 0.26) = 0.002% HB2 GLN 30 - QD LYS+ 38 2.083% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.002% HB ILE 119 - QD LYS+ 38 2.083% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 1400 (1.33, 1.69, 29.56 ppm): 52 chemical-shift based assignments, quality = 0.911, support = 5.86, residual support = 259.2: * O T HG2 LYS+ 111 - HD2 LYS+ 111 1.923% * 90.8110% (1.00 10.0 10.00 6.11 274.21) = 90.811% kept O T HG2 LYS+ 38 - QD LYS+ 38 1.923% * 5.4729% (0.06 10.0 10.00 5.69 185.76) = 5.473% kept T HG2 LYS+ 99 - HD2 LYS+ 111 1.923% * 0.8144% (0.90 1.0 10.00 0.02 0.02) = 0.814% T HG2 LYS+ 38 - HD2 LYS+ 111 1.923% * 0.7272% (0.80 1.0 10.00 0.02 0.02) = 0.727% T HB3 PRO 93 - HD2 LYS+ 111 1.923% * 0.2803% (0.31 1.0 10.00 0.02 0.02) = 0.280% T HG2 LYS+ 111 - QD LYS+ 102 1.923% * 0.2374% (0.26 1.0 10.00 0.02 0.02) = 0.237% T HG2 LYS+ 99 - QD LYS+ 102 1.923% * 0.2129% (0.23 1.0 10.00 0.02 0.42) = 0.213% T HG2 LYS+ 38 - QD LYS+ 102 1.923% * 0.1901% (0.21 1.0 10.00 0.02 0.54) = 0.190% T HG2 LYS+ 111 - QD LYS+ 65 1.923% * 0.1391% (0.15 1.0 10.00 0.02 0.02) = 0.139% T HG2 LYS+ 99 - QD LYS+ 65 1.923% * 0.1248% (0.14 1.0 10.00 0.02 0.02) = 0.125% T HG2 LYS+ 38 - QD LYS+ 65 1.923% * 0.1114% (0.12 1.0 10.00 0.02 0.02) = 0.111% HB2 LEU 31 - HD2 LYS+ 111 1.923% * 0.0900% (0.99 1.0 1.00 0.02 0.02) = 0.090% HB3 LEU 80 - HD2 LYS+ 111 1.923% * 0.0838% (0.92 1.0 1.00 0.02 0.02) = 0.084% HB2 LEU 63 - HD2 LYS+ 111 1.923% * 0.0759% (0.84 1.0 1.00 0.02 0.02) = 0.076% T HG2 LYS+ 111 - QD LYS+ 38 1.923% * 0.0683% (0.08 1.0 10.00 0.02 0.02) = 0.068% HB3 ASP- 44 - HD2 LYS+ 111 1.923% * 0.0659% (0.73 1.0 1.00 0.02 0.32) = 0.066% T HG2 LYS+ 99 - QD LYS+ 38 1.923% * 0.0613% (0.07 1.0 10.00 0.02 0.62) = 0.061% QB ALA 124 - HD2 LYS+ 111 1.923% * 0.0514% (0.57 1.0 1.00 0.02 0.02) = 0.051% QB ALA 88 - HD2 LYS+ 111 1.923% * 0.0407% (0.45 1.0 1.00 0.02 0.02) = 0.041% HG LEU 98 - HD2 LYS+ 111 1.923% * 0.0407% (0.45 1.0 1.00 0.02 0.02) = 0.041% QB ALA 84 - HD2 LYS+ 111 1.923% * 0.0310% (0.34 1.0 1.00 0.02 0.02) = 0.031% HB2 LEU 31 - QD LYS+ 102 1.923% * 0.0235% (0.26 1.0 1.00 0.02 0.02) = 0.024% HB3 LEU 80 - QD LYS+ 102 1.923% * 0.0219% (0.24 1.0 1.00 0.02 0.02) = 0.022% HB2 LEU 63 - QD LYS+ 102 1.923% * 0.0198% (0.22 1.0 1.00 0.02 0.02) = 0.020% HB3 ASP- 44 - QD LYS+ 102 1.923% * 0.0172% (0.19 1.0 1.00 0.02 0.02) = 0.017% QG2 THR 77 - HD2 LYS+ 111 1.923% * 0.0140% (0.15 1.0 1.00 0.02 0.13) = 0.014% HB2 LEU 31 - QD LYS+ 65 1.923% * 0.0138% (0.15 1.0 1.00 0.02 0.02) = 0.014% QB ALA 124 - QD LYS+ 102 1.923% * 0.0134% (0.15 1.0 1.00 0.02 0.02) = 0.013% HB3 LEU 80 - QD LYS+ 65 1.923% * 0.0128% (0.14 1.0 1.00 0.02 0.02) = 0.013% HB2 LEU 63 - QD LYS+ 65 1.923% * 0.0116% (0.13 1.0 1.00 0.02 1.40) = 0.012% QB ALA 88 - QD LYS+ 102 1.923% * 0.0106% (0.12 1.0 1.00 0.02 0.02) = 0.011% HG LEU 98 - QD LYS+ 102 1.923% * 0.0106% (0.12 1.0 1.00 0.02 0.02) = 0.011% HB3 ASP- 44 - QD LYS+ 65 1.923% * 0.0101% (0.11 1.0 1.00 0.02 0.02) = 0.010% QB ALA 84 - QD LYS+ 102 1.923% * 0.0081% (0.09 1.0 1.00 0.02 0.02) = 0.008% QB ALA 124 - QD LYS+ 65 1.923% * 0.0079% (0.09 1.0 1.00 0.02 0.02) = 0.008% HB3 PRO 93 - QD LYS+ 102 1.923% * 0.0073% (0.08 1.0 1.00 0.02 0.02) = 0.007% HB2 LEU 31 - QD LYS+ 38 1.923% * 0.0068% (0.07 1.0 1.00 0.02 0.02) = 0.007% HB3 LEU 80 - QD LYS+ 38 1.923% * 0.0063% (0.07 1.0 1.00 0.02 0.02) = 0.006% QB ALA 88 - QD LYS+ 65 1.923% * 0.0062% (0.07 1.0 1.00 0.02 0.02) = 0.006% HG LEU 98 - QD LYS+ 65 1.923% * 0.0062% (0.07 1.0 1.00 0.02 0.02) = 0.006% HB2 LEU 63 - QD LYS+ 38 1.923% * 0.0057% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB3 ASP- 44 - QD LYS+ 38 1.923% * 0.0050% (0.05 1.0 1.00 0.02 0.02) = 0.005% QB ALA 84 - QD LYS+ 65 1.923% * 0.0047% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB3 PRO 93 - QD LYS+ 65 1.923% * 0.0043% (0.05 1.0 1.00 0.02 3.74) = 0.004% QB ALA 124 - QD LYS+ 38 1.923% * 0.0039% (0.04 1.0 1.00 0.02 0.02) = 0.004% QG2 THR 77 - QD LYS+ 102 1.923% * 0.0037% (0.04 1.0 1.00 0.02 0.02) = 0.004% QB ALA 88 - QD LYS+ 38 1.923% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.003% HG LEU 98 - QD LYS+ 38 1.923% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.003% QB ALA 84 - QD LYS+ 38 1.923% * 0.0023% (0.03 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 77 - QD LYS+ 65 1.923% * 0.0021% (0.02 1.0 1.00 0.02 0.02) = 0.002% HB3 PRO 93 - QD LYS+ 38 1.923% * 0.0021% (0.02 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 77 - QD LYS+ 38 1.923% * 0.0011% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 1401 (1.22, 1.69, 29.56 ppm): 32 chemical-shift based assignments, quality = 0.937, support = 5.18, residual support = 251.5: * O T HG3 LYS+ 111 - HD2 LYS+ 111 3.125% * 90.9528% (1.00 10.0 10.00 5.34 274.21) = 90.953% kept HD2 LYS+ 112 - HD2 LYS+ 111 3.125% * 7.3366% (0.38 1.0 1.00 4.30 28.95) = 7.337% kept T HG2 LYS+ 74 - HD2 LYS+ 111 3.125% * 0.3414% (0.38 1.0 10.00 0.02 0.02) = 0.341% T HG3 LYS+ 99 - HD2 LYS+ 111 3.125% * 0.3102% (0.34 1.0 10.00 0.02 0.02) = 0.310% T HG3 LYS+ 111 - QD LYS+ 102 3.125% * 0.2378% (0.26 1.0 10.00 0.02 0.02) = 0.238% T HG3 LYS+ 111 - QD LYS+ 65 3.125% * 0.1393% (0.15 1.0 10.00 0.02 0.02) = 0.139% HG12 ILE 89 - HD2 LYS+ 111 3.125% * 0.0901% (0.99 1.0 1.00 0.02 0.52) = 0.090% T HG2 LYS+ 74 - QD LYS+ 102 3.125% * 0.0892% (0.10 1.0 10.00 0.02 0.02) = 0.089% T HG3 LYS+ 99 - QD LYS+ 102 3.125% * 0.0811% (0.09 1.0 10.00 0.02 0.42) = 0.081% T HG3 LYS+ 111 - QD LYS+ 38 3.125% * 0.0685% (0.08 1.0 10.00 0.02 0.02) = 0.068% T HG2 LYS+ 74 - QD LYS+ 65 3.125% * 0.0523% (0.06 1.0 10.00 0.02 0.02) = 0.052% T HG3 LYS+ 99 - QD LYS+ 65 3.125% * 0.0475% (0.05 1.0 10.00 0.02 0.02) = 0.048% HB3 LEU 71 - HD2 LYS+ 111 3.125% * 0.0408% (0.45 1.0 1.00 0.02 0.02) = 0.041% HG LEU 71 - HD2 LYS+ 111 3.125% * 0.0374% (0.41 1.0 1.00 0.02 0.02) = 0.037% T HG2 LYS+ 74 - QD LYS+ 38 3.125% * 0.0257% (0.03 1.0 10.00 0.02 0.02) = 0.026% HG12 ILE 89 - QD LYS+ 102 3.125% * 0.0236% (0.26 1.0 1.00 0.02 0.02) = 0.024% T HG3 LYS+ 99 - QD LYS+ 38 3.125% * 0.0234% (0.03 1.0 10.00 0.02 0.62) = 0.023% HG13 ILE 19 - HD2 LYS+ 111 3.125% * 0.0180% (0.20 1.0 1.00 0.02 0.02) = 0.018% HG12 ILE 89 - QD LYS+ 65 3.125% * 0.0138% (0.15 1.0 1.00 0.02 0.02) = 0.014% HB3 LEU 71 - QD LYS+ 102 3.125% * 0.0107% (0.12 1.0 1.00 0.02 0.02) = 0.011% HG LEU 71 - QD LYS+ 102 3.125% * 0.0098% (0.11 1.0 1.00 0.02 0.02) = 0.010% HD2 LYS+ 112 - QD LYS+ 102 3.125% * 0.0089% (0.10 1.0 1.00 0.02 0.02) = 0.009% HG12 ILE 89 - QD LYS+ 38 3.125% * 0.0068% (0.07 1.0 1.00 0.02 0.02) = 0.007% HB3 LEU 71 - QD LYS+ 65 3.125% * 0.0062% (0.07 1.0 1.00 0.02 0.02) = 0.006% HG LEU 71 - QD LYS+ 65 3.125% * 0.0057% (0.06 1.0 1.00 0.02 0.02) = 0.006% HD2 LYS+ 112 - QD LYS+ 65 3.125% * 0.0052% (0.06 1.0 1.00 0.02 0.02) = 0.005% HG13 ILE 19 - QD LYS+ 102 3.125% * 0.0047% (0.05 1.0 1.00 0.02 2.06) = 0.005% HB3 LEU 71 - QD LYS+ 38 3.125% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.003% HG LEU 71 - QD LYS+ 38 3.125% * 0.0028% (0.03 1.0 1.00 0.02 0.02) = 0.003% HG13 ILE 19 - QD LYS+ 65 3.125% * 0.0028% (0.03 1.0 1.00 0.02 0.02) = 0.003% HD2 LYS+ 112 - QD LYS+ 38 3.125% * 0.0026% (0.03 1.0 1.00 0.02 0.02) = 0.003% HG13 ILE 19 - QD LYS+ 38 3.125% * 0.0014% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 1402 (1.69, 1.69, 29.56 ppm): 4 diagonal assignments: * HD2 LYS+ 111 - HD2 LYS+ 111 (1.00) kept QD LYS+ 102 - QD LYS+ 102 (0.18) kept QD LYS+ 65 - QD LYS+ 65 (0.02) kept QD LYS+ 38 - QD LYS+ 38 (0.02) kept Peak 1403 (1.64, 1.69, 29.56 ppm): 1 diagonal assignment: QD LYS+ 65 - QD LYS+ 65 (0.04) kept Reference assignment not found: HD3 LYS+ 111 - HD2 LYS+ 111 Peak 1404 (3.06, 1.69, 29.56 ppm): 12 chemical-shift based assignments, quality = 0.993, support = 4.94, residual support = 272.3: * O T QE LYS+ 111 - HD2 LYS+ 111 8.333% * 99.2899% (1.00 10.0 10.00 4.97 274.21) = 99.290% kept T QE LYS+ 111 - QD LYS+ 102 8.333% * 0.2596% (0.26 1.0 10.00 0.02 0.02) = 0.260% T QE LYS+ 111 - QD LYS+ 65 8.333% * 0.1521% (0.15 1.0 10.00 0.02 0.02) = 0.152% HB2 PHE 45 - HD2 LYS+ 111 8.333% * 0.0939% (0.95 1.0 1.00 0.02 2.69) = 0.094% T QE LYS+ 111 - QD LYS+ 38 8.333% * 0.0747% (0.08 1.0 10.00 0.02 0.02) = 0.075% HB2 CYS 21 - HD2 LYS+ 111 8.333% * 0.0562% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB2 PHE 45 - QD LYS+ 102 8.333% * 0.0246% (0.25 1.0 1.00 0.02 0.02) = 0.025% HB2 CYS 21 - QD LYS+ 102 8.333% * 0.0147% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB2 PHE 45 - QD LYS+ 65 8.333% * 0.0144% (0.14 1.0 1.00 0.02 0.02) = 0.014% HB2 CYS 21 - QD LYS+ 65 8.333% * 0.0086% (0.09 1.0 1.00 0.02 0.02) = 0.009% HB2 PHE 45 - QD LYS+ 38 8.333% * 0.0071% (0.07 1.0 1.00 0.02 0.28) = 0.007% HB2 CYS 21 - QD LYS+ 38 8.333% * 0.0042% (0.04 1.0 1.00 0.02 0.02) = 0.004% Peak 1405 (4.53, 1.64, 29.56 ppm): 6 chemical-shift based assignments, quality = 0.987, support = 6.13, residual support = 270.7: * T HA LYS+ 111 - HD3 LYS+ 111 16.667% * 98.7339% (1.00 10.00 6.21 274.21) = 98.734% kept T HA LYS+ 111 - QD LYS+ 33 16.667% * 0.8848% (0.90 10.00 0.02 0.02) = 0.885% T HA LYS+ 111 - QD LYS+ 65 16.667% * 0.2444% (0.25 10.00 0.02 0.02) = 0.244% HA PRO 52 - HD3 LYS+ 111 16.667% * 0.0639% (0.65 1.00 0.02 0.02) = 0.064% HA PRO 52 - QD LYS+ 33 16.667% * 0.0572% (0.58 1.00 0.02 0.02) = 0.057% HA PRO 52 - QD LYS+ 65 16.667% * 0.0158% (0.16 1.00 0.02 0.02) = 0.016% Peak 1406 (2.02, 1.64, 29.56 ppm): 36 chemical-shift based assignments, quality = 0.967, support = 6.45, residual support = 265.0: * O T HB2 LYS+ 111 - HD3 LYS+ 111 2.778% * 96.6565% (1.00 10.0 10.00 6.68 274.21) = 96.657% kept T HB2 LYS+ 111 - QD LYS+ 33 2.778% * 0.8662% (0.90 1.0 10.00 0.02 0.02) = 0.866% T HG3 GLN 30 - HD3 LYS+ 111 2.778% * 0.4705% (0.49 1.0 10.00 0.02 0.02) = 0.470% T HG3 GLN 30 - QD LYS+ 33 2.778% * 0.4216% (0.44 1.0 10.00 0.02 0.02) = 0.422% T HB2 LYS+ 111 - QD LYS+ 65 2.778% * 0.2393% (0.25 1.0 10.00 0.02 0.02) = 0.239% T HG3 GLN 30 - QD LYS+ 65 2.778% * 0.1165% (0.12 1.0 10.00 0.02 0.02) = 0.116% QB GLU- 15 - HD3 LYS+ 111 2.778% * 0.0958% (0.99 1.0 1.00 0.02 0.02) = 0.096% HB2 GLN 17 - HD3 LYS+ 111 2.778% * 0.0958% (0.99 1.0 1.00 0.02 0.02) = 0.096% HB3 GLU- 25 - HD3 LYS+ 111 2.778% * 0.0867% (0.90 1.0 1.00 0.02 0.02) = 0.087% HB2 GLN 17 - QD LYS+ 33 2.778% * 0.0858% (0.89 1.0 1.00 0.02 0.02) = 0.086% QB GLU- 15 - QD LYS+ 33 2.778% * 0.0858% (0.89 1.0 1.00 0.02 0.02) = 0.086% HB3 PRO 68 - HD3 LYS+ 111 2.778% * 0.0838% (0.87 1.0 1.00 0.02 0.02) = 0.084% HB3 GLU- 25 - QD LYS+ 33 2.778% * 0.0777% (0.80 1.0 1.00 0.02 0.02) = 0.078% HB3 PRO 68 - QD LYS+ 33 2.778% * 0.0751% (0.78 1.0 1.00 0.02 0.02) = 0.075% QB GLU- 114 - HD3 LYS+ 111 2.778% * 0.0547% (0.57 1.0 1.00 0.02 0.36) = 0.055% QB GLU- 114 - QD LYS+ 33 2.778% * 0.0490% (0.51 1.0 1.00 0.02 0.02) = 0.049% HB ILE 19 - HD3 LYS+ 111 2.778% * 0.0470% (0.49 1.0 1.00 0.02 0.02) = 0.047% HB ILE 19 - QD LYS+ 33 2.778% * 0.0422% (0.44 1.0 1.00 0.02 0.02) = 0.042% HG2 PRO 68 - HD3 LYS+ 111 2.778% * 0.0397% (0.41 1.0 1.00 0.02 0.02) = 0.040% HG2 PRO 68 - QD LYS+ 33 2.778% * 0.0356% (0.37 1.0 1.00 0.02 0.02) = 0.036% HB3 GLU- 100 - HD3 LYS+ 111 2.778% * 0.0269% (0.28 1.0 1.00 0.02 0.02) = 0.027% HB3 GLU- 100 - QD LYS+ 33 2.778% * 0.0241% (0.25 1.0 1.00 0.02 0.02) = 0.024% HB2 GLN 17 - QD LYS+ 65 2.778% * 0.0237% (0.25 1.0 1.00 0.02 0.02) = 0.024% QB GLU- 15 - QD LYS+ 65 2.778% * 0.0237% (0.25 1.0 1.00 0.02 0.02) = 0.024% HB ILE 119 - HD3 LYS+ 111 2.778% * 0.0215% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB2 GLN 30 - HD3 LYS+ 111 2.778% * 0.0215% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB3 GLU- 25 - QD LYS+ 65 2.778% * 0.0215% (0.22 1.0 1.00 0.02 0.02) = 0.021% HB3 PRO 68 - QD LYS+ 65 2.778% * 0.0208% (0.21 1.0 1.00 0.02 0.02) = 0.021% HB2 GLN 30 - QD LYS+ 33 2.778% * 0.0193% (0.20 1.0 1.00 0.02 0.02) = 0.019% HB ILE 119 - QD LYS+ 33 2.778% * 0.0193% (0.20 1.0 1.00 0.02 0.02) = 0.019% QB GLU- 114 - QD LYS+ 65 2.778% * 0.0135% (0.14 1.0 1.00 0.02 0.02) = 0.014% HB ILE 19 - QD LYS+ 65 2.778% * 0.0116% (0.12 1.0 1.00 0.02 0.02) = 0.012% HG2 PRO 68 - QD LYS+ 65 2.778% * 0.0098% (0.10 1.0 1.00 0.02 0.02) = 0.010% HB3 GLU- 100 - QD LYS+ 65 2.778% * 0.0067% (0.07 1.0 1.00 0.02 0.02) = 0.007% HB2 GLN 30 - QD LYS+ 65 2.778% * 0.0053% (0.06 1.0 1.00 0.02 0.02) = 0.005% HB ILE 119 - QD LYS+ 65 2.778% * 0.0053% (0.06 1.0 1.00 0.02 0.02) = 0.005% Peak 1407 (1.33, 1.64, 29.56 ppm): 39 chemical-shift based assignments, quality = 0.968, support = 5.74, residual support = 256.2: * O T HG2 LYS+ 111 - HD3 LYS+ 111 2.564% * 93.4217% (1.00 10.0 10.00 6.11 274.21) = 93.422% kept HB2 LEU 31 - QD LYS+ 33 2.564% * 3.7495% (0.89 1.0 1.00 0.90 1.01) = 3.750% kept T HG2 LYS+ 111 - QD LYS+ 33 2.564% * 0.8372% (0.90 1.0 10.00 0.02 0.02) = 0.837% T HG2 LYS+ 111 - QD LYS+ 65 2.564% * 0.2313% (0.25 1.0 10.00 0.02 0.02) = 0.231% T HG2 LYS+ 99 - QD LYS+ 65 2.564% * 0.2074% (0.22 1.0 10.00 0.02 0.02) = 0.207% T HG2 LYS+ 38 - QD LYS+ 65 2.564% * 0.1852% (0.20 1.0 10.00 0.02 0.02) = 0.185% HB2 LEU 31 - HD3 LYS+ 111 2.564% * 0.0926% (0.99 1.0 1.00 0.02 0.02) = 0.093% HB3 LEU 80 - HD3 LYS+ 111 2.564% * 0.0862% (0.92 1.0 1.00 0.02 0.02) = 0.086% HG2 LYS+ 99 - HD3 LYS+ 111 2.564% * 0.0838% (0.90 1.0 1.00 0.02 0.02) = 0.084% HB2 LEU 63 - HD3 LYS+ 111 2.564% * 0.0780% (0.84 1.0 1.00 0.02 0.02) = 0.078% HB3 LEU 80 - QD LYS+ 33 2.564% * 0.0773% (0.83 1.0 1.00 0.02 1.35) = 0.077% HG2 LYS+ 99 - QD LYS+ 33 2.564% * 0.0751% (0.80 1.0 1.00 0.02 0.02) = 0.075% HG2 LYS+ 38 - HD3 LYS+ 111 2.564% * 0.0748% (0.80 1.0 1.00 0.02 0.02) = 0.075% HB2 LEU 63 - QD LYS+ 33 2.564% * 0.0699% (0.75 1.0 1.00 0.02 0.02) = 0.070% HB3 ASP- 44 - HD3 LYS+ 111 2.564% * 0.0678% (0.73 1.0 1.00 0.02 0.32) = 0.068% HG2 LYS+ 38 - QD LYS+ 33 2.564% * 0.0670% (0.72 1.0 1.00 0.02 0.02) = 0.067% HB3 ASP- 44 - QD LYS+ 33 2.564% * 0.0608% (0.65 1.0 1.00 0.02 0.02) = 0.061% QB ALA 124 - HD3 LYS+ 111 2.564% * 0.0529% (0.57 1.0 1.00 0.02 0.02) = 0.053% QB ALA 124 - QD LYS+ 33 2.564% * 0.0474% (0.51 1.0 1.00 0.02 0.02) = 0.047% QB ALA 88 - HD3 LYS+ 111 2.564% * 0.0419% (0.45 1.0 1.00 0.02 0.02) = 0.042% HG LEU 98 - HD3 LYS+ 111 2.564% * 0.0419% (0.45 1.0 1.00 0.02 0.02) = 0.042% QB ALA 88 - QD LYS+ 33 2.564% * 0.0375% (0.40 1.0 1.00 0.02 0.02) = 0.038% HG LEU 98 - QD LYS+ 33 2.564% * 0.0375% (0.40 1.0 1.00 0.02 0.02) = 0.038% QB ALA 84 - HD3 LYS+ 111 2.564% * 0.0319% (0.34 1.0 1.00 0.02 0.02) = 0.032% HB3 PRO 93 - HD3 LYS+ 111 2.564% * 0.0288% (0.31 1.0 1.00 0.02 0.02) = 0.029% QB ALA 84 - QD LYS+ 33 2.564% * 0.0286% (0.31 1.0 1.00 0.02 0.16) = 0.029% HB3 PRO 93 - QD LYS+ 33 2.564% * 0.0258% (0.28 1.0 1.00 0.02 0.02) = 0.026% HB2 LEU 31 - QD LYS+ 65 2.564% * 0.0229% (0.25 1.0 1.00 0.02 0.02) = 0.023% HB3 LEU 80 - QD LYS+ 65 2.564% * 0.0213% (0.23 1.0 1.00 0.02 0.02) = 0.021% HB2 LEU 63 - QD LYS+ 65 2.564% * 0.0193% (0.21 1.0 1.00 0.02 1.40) = 0.019% HB3 ASP- 44 - QD LYS+ 65 2.564% * 0.0168% (0.18 1.0 1.00 0.02 0.02) = 0.017% QG2 THR 77 - HD3 LYS+ 111 2.564% * 0.0144% (0.15 1.0 1.00 0.02 0.13) = 0.014% QB ALA 124 - QD LYS+ 65 2.564% * 0.0131% (0.14 1.0 1.00 0.02 0.02) = 0.013% QG2 THR 77 - QD LYS+ 33 2.564% * 0.0129% (0.14 1.0 1.00 0.02 0.02) = 0.013% QB ALA 88 - QD LYS+ 65 2.564% * 0.0104% (0.11 1.0 1.00 0.02 0.02) = 0.010% HG LEU 98 - QD LYS+ 65 2.564% * 0.0104% (0.11 1.0 1.00 0.02 0.02) = 0.010% QB ALA 84 - QD LYS+ 65 2.564% * 0.0079% (0.08 1.0 1.00 0.02 0.02) = 0.008% HB3 PRO 93 - QD LYS+ 65 2.564% * 0.0071% (0.08 1.0 1.00 0.02 3.74) = 0.007% QG2 THR 77 - QD LYS+ 65 2.564% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.004% Peak 1408 (1.22, 1.64, 29.56 ppm): 24 chemical-shift based assignments, quality = 0.932, support = 5.14, residual support = 250.2: * O T HG3 LYS+ 111 - HD3 LYS+ 111 4.167% * 90.4693% (1.00 10.0 10.00 5.34 274.21) = 90.469% kept HD2 LYS+ 112 - HD3 LYS+ 111 4.167% * 7.1971% (0.38 1.0 1.00 4.24 28.95) = 7.197% kept T HG3 LYS+ 111 - QD LYS+ 33 4.167% * 0.8107% (0.90 1.0 10.00 0.02 0.02) = 0.811% T HG2 LYS+ 74 - HD3 LYS+ 111 4.167% * 0.3395% (0.38 1.0 10.00 0.02 0.02) = 0.340% T HG2 LYS+ 74 - QD LYS+ 33 4.167% * 0.3043% (0.34 1.0 10.00 0.02 0.02) = 0.304% T HG3 LYS+ 111 - QD LYS+ 65 4.167% * 0.2240% (0.25 1.0 10.00 0.02 0.02) = 0.224% HG12 ILE 89 - HD3 LYS+ 111 4.167% * 0.0897% (0.99 1.0 1.00 0.02 0.52) = 0.090% T HG2 LYS+ 74 - QD LYS+ 65 4.167% * 0.0841% (0.09 1.0 10.00 0.02 0.02) = 0.084% HG12 ILE 89 - QD LYS+ 33 4.167% * 0.0804% (0.89 1.0 1.00 0.02 0.02) = 0.080% T HG3 LYS+ 99 - QD LYS+ 65 4.167% * 0.0764% (0.08 1.0 10.00 0.02 0.02) = 0.076% HB3 LEU 71 - HD3 LYS+ 111 4.167% * 0.0406% (0.45 1.0 1.00 0.02 0.02) = 0.041% HG LEU 71 - HD3 LYS+ 111 4.167% * 0.0372% (0.41 1.0 1.00 0.02 0.02) = 0.037% HB3 LEU 71 - QD LYS+ 33 4.167% * 0.0363% (0.40 1.0 1.00 0.02 0.02) = 0.036% HG LEU 71 - QD LYS+ 33 4.167% * 0.0333% (0.37 1.0 1.00 0.02 0.02) = 0.033% HG3 LYS+ 99 - HD3 LYS+ 111 4.167% * 0.0309% (0.34 1.0 1.00 0.02 0.02) = 0.031% HD2 LYS+ 112 - QD LYS+ 33 4.167% * 0.0304% (0.34 1.0 1.00 0.02 0.02) = 0.030% HG3 LYS+ 99 - QD LYS+ 33 4.167% * 0.0277% (0.31 1.0 1.00 0.02 0.02) = 0.028% HG12 ILE 89 - QD LYS+ 65 4.167% * 0.0222% (0.25 1.0 1.00 0.02 0.02) = 0.022% HG13 ILE 19 - HD3 LYS+ 111 4.167% * 0.0179% (0.20 1.0 1.00 0.02 0.02) = 0.018% HG13 ILE 19 - QD LYS+ 33 4.167% * 0.0160% (0.18 1.0 1.00 0.02 0.02) = 0.016% HB3 LEU 71 - QD LYS+ 65 4.167% * 0.0100% (0.11 1.0 1.00 0.02 0.02) = 0.010% HG LEU 71 - QD LYS+ 65 4.167% * 0.0092% (0.10 1.0 1.00 0.02 0.02) = 0.009% HD2 LYS+ 112 - QD LYS+ 65 4.167% * 0.0084% (0.09 1.0 1.00 0.02 0.02) = 0.008% HG13 ILE 19 - QD LYS+ 65 4.167% * 0.0044% (0.05 1.0 1.00 0.02 0.02) = 0.004% Peak 1409 (1.69, 1.64, 29.56 ppm): 1 diagonal assignment: QD LYS+ 65 - QD LYS+ 65 (0.04) kept Reference assignment not found: HD2 LYS+ 111 - HD3 LYS+ 111 Peak 1410 (1.64, 1.64, 29.56 ppm): 3 diagonal assignments: * HD3 LYS+ 111 - HD3 LYS+ 111 (1.00) kept QD LYS+ 33 - QD LYS+ 33 (0.80) kept QD LYS+ 65 - QD LYS+ 65 (0.06) kept Peak 1411 (3.06, 1.64, 29.56 ppm): 9 chemical-shift based assignments, quality = 0.986, support = 4.9, residual support = 270.2: * O T QE LYS+ 111 - HD3 LYS+ 111 11.111% * 98.5534% (1.00 10.0 10.00 4.97 274.21) = 98.553% kept T QE LYS+ 111 - QD LYS+ 33 11.111% * 0.8831% (0.90 1.0 10.00 0.02 0.02) = 0.883% T QE LYS+ 111 - QD LYS+ 65 11.111% * 0.2440% (0.25 1.0 10.00 0.02 0.02) = 0.244% HB2 PHE 45 - HD3 LYS+ 111 11.111% * 0.0932% (0.95 1.0 1.00 0.02 2.69) = 0.093% HB2 PHE 45 - QD LYS+ 33 11.111% * 0.0835% (0.85 1.0 1.00 0.02 0.02) = 0.084% HB2 CYS 21 - HD3 LYS+ 111 11.111% * 0.0558% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB2 CYS 21 - QD LYS+ 33 11.111% * 0.0500% (0.51 1.0 1.00 0.02 0.02) = 0.050% HB2 PHE 45 - QD LYS+ 65 11.111% * 0.0231% (0.23 1.0 1.00 0.02 0.02) = 0.023% HB2 CYS 21 - QD LYS+ 65 11.111% * 0.0138% (0.14 1.0 1.00 0.02 0.02) = 0.014% Peak 1412 (4.53, 3.06, 42.92 ppm): 2 chemical-shift based assignments, quality = 0.999, support = 5.62, residual support = 274.0: * T HA LYS+ 111 - QE LYS+ 111 50.000% * 99.9354% (1.00 10.00 5.62 274.21) = 99.935% kept HA PRO 52 - QE LYS+ 111 50.000% * 0.0646% (0.65 1.00 0.02 0.02) = 0.065% Peak 1413 (2.02, 3.06, 42.92 ppm): 12 chemical-shift based assignments, quality = 0.989, support = 6.06, residual support = 271.3: * T HB2 LYS+ 111 - QE LYS+ 111 8.333% * 98.9314% (1.00 10.00 6.12 274.21) = 98.931% kept T HG3 GLN 30 - QE LYS+ 111 8.333% * 0.4816% (0.49 10.00 0.02 0.02) = 0.482% HB2 GLN 17 - QE LYS+ 111 8.333% * 0.0981% (0.99 1.00 0.02 0.02) = 0.098% QB GLU- 15 - QE LYS+ 111 8.333% * 0.0981% (0.99 1.00 0.02 0.02) = 0.098% HB3 GLU- 25 - QE LYS+ 111 8.333% * 0.0887% (0.90 1.00 0.02 0.02) = 0.089% HB3 PRO 68 - QE LYS+ 111 8.333% * 0.0858% (0.87 1.00 0.02 0.02) = 0.086% QB GLU- 114 - QE LYS+ 111 8.333% * 0.0560% (0.57 1.00 0.02 0.36) = 0.056% HB ILE 19 - QE LYS+ 111 8.333% * 0.0482% (0.49 1.00 0.02 0.02) = 0.048% HG2 PRO 68 - QE LYS+ 111 8.333% * 0.0407% (0.41 1.00 0.02 0.02) = 0.041% HB3 GLU- 100 - QE LYS+ 111 8.333% * 0.0275% (0.28 1.00 0.02 0.02) = 0.028% HB ILE 119 - QE LYS+ 111 8.333% * 0.0220% (0.22 1.00 0.02 0.02) = 0.022% HB2 GLN 30 - QE LYS+ 111 8.333% * 0.0220% (0.22 1.00 0.02 0.02) = 0.022% Peak 1414 (1.33, 3.06, 42.92 ppm): 13 chemical-shift based assignments, quality = 0.993, support = 5.48, residual support = 272.2: * O T HG2 LYS+ 111 - QE LYS+ 111 7.692% * 99.2615% (1.00 10.0 10.00 5.52 274.21) = 99.261% kept HB2 LEU 31 - QE LYS+ 111 7.692% * 0.0984% (0.99 1.0 1.00 0.02 0.02) = 0.098% HB3 LEU 80 - QE LYS+ 111 7.692% * 0.0916% (0.92 1.0 1.00 0.02 0.02) = 0.092% HG2 LYS+ 99 - QE LYS+ 111 7.692% * 0.0890% (0.90 1.0 1.00 0.02 0.02) = 0.089% HB2 LEU 63 - QE LYS+ 111 7.692% * 0.0829% (0.84 1.0 1.00 0.02 0.02) = 0.083% HG2 LYS+ 38 - QE LYS+ 111 7.692% * 0.0795% (0.80 1.0 1.00 0.02 0.02) = 0.079% HB3 ASP- 44 - QE LYS+ 111 7.692% * 0.0721% (0.73 1.0 1.00 0.02 0.32) = 0.072% QB ALA 124 - QE LYS+ 111 7.692% * 0.0562% (0.57 1.0 1.00 0.02 0.02) = 0.056% QB ALA 88 - QE LYS+ 111 7.692% * 0.0445% (0.45 1.0 1.00 0.02 0.02) = 0.045% HG LEU 98 - QE LYS+ 111 7.692% * 0.0445% (0.45 1.0 1.00 0.02 0.02) = 0.045% QB ALA 84 - QE LYS+ 111 7.692% * 0.0339% (0.34 1.0 1.00 0.02 0.02) = 0.034% HB3 PRO 93 - QE LYS+ 111 7.692% * 0.0306% (0.31 1.0 1.00 0.02 0.02) = 0.031% QG2 THR 77 - QE LYS+ 111 7.692% * 0.0153% (0.15 1.0 1.00 0.02 0.13) = 0.015% Peak 1415 (1.22, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 0.945, support = 5.19, residual support = 246.5: * O T HG3 LYS+ 111 - QE LYS+ 111 12.500% * 89.0259% (1.00 10.0 10.00 5.39 274.21) = 89.026% kept HD2 LYS+ 112 - QE LYS+ 111 12.500% * 8.0124% (0.38 1.0 1.00 4.80 28.95) = 8.012% kept HG12 ILE 89 - QE LYS+ 111 12.500% * 2.5031% (0.99 1.0 1.00 0.57 0.52) = 2.503% kept T HG2 LYS+ 74 - QE LYS+ 111 12.500% * 0.3341% (0.38 1.0 10.00 0.02 0.02) = 0.334% HB3 LEU 71 - QE LYS+ 111 12.500% * 0.0399% (0.45 1.0 1.00 0.02 0.02) = 0.040% HG LEU 71 - QE LYS+ 111 12.500% * 0.0366% (0.41 1.0 1.00 0.02 0.02) = 0.037% HG3 LYS+ 99 - QE LYS+ 111 12.500% * 0.0304% (0.34 1.0 1.00 0.02 0.02) = 0.030% HG13 ILE 19 - QE LYS+ 111 12.500% * 0.0176% (0.20 1.0 1.00 0.02 0.02) = 0.018% Peak 1416 (1.69, 3.06, 42.92 ppm): 11 chemical-shift based assignments, quality = 0.983, support = 4.84, residual support = 266.7: * O T HD2 LYS+ 111 - QE LYS+ 111 9.091% * 97.2465% (1.00 10.0 10.00 4.97 274.21) = 97.247% kept HG3 PRO 93 - QE LYS+ 111 9.091% * 1.2089% (0.87 1.0 1.00 0.29 0.02) = 1.209% kept T QD LYS+ 102 - QE LYS+ 111 9.091% * 0.6680% (0.69 1.0 10.00 0.02 0.02) = 0.668% T QD LYS+ 38 - QE LYS+ 111 9.091% * 0.3001% (0.31 1.0 10.00 0.02 0.02) = 0.300% T QD LYS+ 65 - QE LYS+ 111 9.091% * 0.1500% (0.15 1.0 10.00 0.02 0.02) = 0.150% HB3 MET 92 - QE LYS+ 111 9.091% * 0.0953% (0.98 1.0 1.00 0.02 0.02) = 0.095% HB2 LEU 73 - QE LYS+ 111 9.091% * 0.0872% (0.90 1.0 1.00 0.02 0.15) = 0.087% HB2 LEU 123 - QE LYS+ 111 9.091% * 0.0872% (0.90 1.0 1.00 0.02 0.02) = 0.087% QD LYS+ 106 - QE LYS+ 111 9.091% * 0.0706% (0.73 1.0 1.00 0.02 0.02) = 0.071% QD LYS+ 99 - QE LYS+ 111 9.091% * 0.0668% (0.69 1.0 1.00 0.02 0.02) = 0.067% HB VAL 83 - QE LYS+ 111 9.091% * 0.0192% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 1417 (1.64, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 0.986, support = 4.9, residual support = 270.2: * O T HD3 LYS+ 111 - QE LYS+ 111 12.500% * 98.5544% (1.00 10.0 10.00 4.97 274.21) = 98.554% kept T QD LYS+ 33 - QE LYS+ 111 12.500% * 0.8839% (0.90 1.0 10.00 0.02 0.02) = 0.884% T QD LYS+ 65 - QE LYS+ 111 12.500% * 0.2457% (0.25 1.0 10.00 0.02 0.02) = 0.246% QB ALA 57 - QE LYS+ 111 12.500% * 0.0983% (1.00 1.0 1.00 0.02 0.02) = 0.098% HB3 LEU 123 - QE LYS+ 111 12.500% * 0.0884% (0.90 1.0 1.00 0.02 0.02) = 0.088% HD2 LYS+ 74 - QE LYS+ 111 12.500% * 0.0823% (0.84 1.0 1.00 0.02 0.02) = 0.082% HB2 LYS+ 121 - QE LYS+ 111 12.500% * 0.0274% (0.28 1.0 1.00 0.02 0.29) = 0.027% HB VAL 83 - QE LYS+ 111 12.500% * 0.0195% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 1418 (3.06, 3.06, 42.92 ppm): 1 diagonal assignment: * QE LYS+ 111 - QE LYS+ 111 (1.00) kept Peak 1419 (3.46, 3.46, 61.33 ppm): 1 diagonal assignment: * HA LYS+ 112 - HA LYS+ 112 (1.00) kept Peak 1420 (1.37, 3.46, 61.33 ppm): 14 chemical-shift based assignments, quality = 0.984, support = 5.67, residual support = 201.2: * O T HB2 LYS+ 112 - HA LYS+ 112 7.143% * 92.9042% (1.00 10.0 10.00 6.03 216.47) = 92.904% kept HB3 LEU 73 - HA LYS+ 112 7.143% * 5.6318% (0.98 1.0 1.00 1.24 1.98) = 5.632% kept T HB VAL 42 - HA LYS+ 112 7.143% * 0.8788% (0.95 1.0 10.00 0.02 0.02) = 0.879% HG3 LYS+ 102 - HA LYS+ 112 7.143% * 0.0921% (0.99 1.0 1.00 0.02 0.02) = 0.092% HG3 LYS+ 106 - HA LYS+ 112 7.143% * 0.0911% (0.98 1.0 1.00 0.02 0.02) = 0.091% HG3 LYS+ 65 - HA LYS+ 112 7.143% * 0.0879% (0.95 1.0 1.00 0.02 0.02) = 0.088% HG3 LYS+ 33 - HA LYS+ 112 7.143% * 0.0833% (0.90 1.0 1.00 0.02 0.02) = 0.083% QB ALA 12 - HA LYS+ 112 7.143% * 0.0489% (0.53 1.0 1.00 0.02 0.02) = 0.049% HB3 PRO 93 - HA LYS+ 112 7.143% * 0.0452% (0.49 1.0 1.00 0.02 0.02) = 0.045% QB ALA 84 - HA LYS+ 112 7.143% * 0.0417% (0.45 1.0 1.00 0.02 0.02) = 0.042% HG LEU 98 - HA LYS+ 112 7.143% * 0.0317% (0.34 1.0 1.00 0.02 0.02) = 0.032% QB LEU 98 - HA LYS+ 112 7.143% * 0.0258% (0.28 1.0 1.00 0.02 0.02) = 0.026% QB ALA 124 - HA LYS+ 112 7.143% * 0.0232% (0.25 1.0 1.00 0.02 0.02) = 0.023% HB3 ASP- 44 - HA LYS+ 112 7.143% * 0.0143% (0.15 1.0 1.00 0.02 0.02) = 0.014% Peak 1421 (0.36, 3.46, 61.33 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 6.15, residual support = 216.1: * O T HG2 LYS+ 112 - HA LYS+ 112 33.333% * 99.8441% (1.00 10.0 10.00 6.16 216.47) = 99.844% kept QG1 VAL 42 - HA LYS+ 112 33.333% * 0.0834% (0.84 1.0 1.00 0.02 0.02) = 0.083% QB ALA 47 - HA LYS+ 112 33.333% * 0.0725% (0.73 1.0 1.00 0.02 0.02) = 0.073% Peak 1422 (1.05, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 5.8, residual support = 216.0: * O T HG3 LYS+ 112 - HA LYS+ 112 20.000% * 99.8009% (1.00 10.0 10.00 5.81 216.47) = 99.801% kept HG LEU 63 - HA LYS+ 112 20.000% * 0.0763% (0.76 1.0 1.00 0.02 0.16) = 0.076% QG2 VAL 24 - HA LYS+ 112 20.000% * 0.0605% (0.61 1.0 1.00 0.02 0.02) = 0.061% QG2 VAL 108 - HA LYS+ 112 20.000% * 0.0375% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB2 LEU 104 - HA LYS+ 112 20.000% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 1423 (1.20, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.07, residual support = 205.6: * T HD2 LYS+ 112 - HA LYS+ 112 16.667% * 53.4234% (1.00 1.0 10.00 5.87 216.47) = 53.423% kept O T HB3 LYS+ 112 - HA LYS+ 112 16.667% * 40.8277% (0.76 10.0 10.00 6.48 216.47) = 40.828% kept HG3 LYS+ 111 - HA LYS+ 112 16.667% * 5.3989% (0.38 1.0 1.00 5.39 28.95) = 5.399% kept QG2 THR 94 - HA LYS+ 112 16.667% * 0.2805% (0.80 1.0 1.00 0.13 0.51) = 0.281% HB3 LEU 71 - HA LYS+ 112 16.667% * 0.0530% (0.99 1.0 1.00 0.02 0.02) = 0.053% HG12 ILE 89 - HA LYS+ 112 16.667% * 0.0165% (0.31 1.0 1.00 0.02 0.02) = 0.016% Peak 1424 (3.46, 1.37, 32.81 ppm): 6 chemical-shift based assignments, quality = 0.989, support = 5.96, residual support = 214.1: * O T HA LYS+ 112 - HB2 LYS+ 112 16.667% * 98.8850% (1.00 10.0 10.00 6.03 216.47) = 98.885% kept T HA LYS+ 112 - HB VAL 42 16.667% * 0.8336% (0.84 1.0 10.00 0.02 0.02) = 0.834% HB2 HIS 122 - HB2 LYS+ 112 16.667% * 0.0887% (0.90 1.0 1.00 0.02 0.02) = 0.089% HB2 HIS 122 - HB VAL 42 16.667% * 0.0748% (0.76 1.0 1.00 0.02 0.02) = 0.075% HB THR 46 - HB2 LYS+ 112 16.667% * 0.0640% (0.65 1.0 1.00 0.02 0.02) = 0.064% HB THR 46 - HB VAL 42 16.667% * 0.0539% (0.55 1.0 1.00 0.02 0.02) = 0.054% Peak 1425 (1.37, 1.37, 32.81 ppm): 2 diagonal assignments: * HB2 LYS+ 112 - HB2 LYS+ 112 (1.00) kept HB VAL 42 - HB VAL 42 (0.80) kept Peak 1426 (0.36, 1.37, 32.81 ppm): 6 chemical-shift based assignments, quality = 0.841, support = 5.17, residual support = 138.8: * O T HG2 LYS+ 112 - HB2 LYS+ 112 16.667% * 52.2502% (1.00 10.0 10.00 6.67 216.47) = 52.250% kept O T QG1 VAL 42 - HB VAL 42 16.667% * 36.7923% (0.70 10.0 10.00 4.42 69.61) = 36.792% kept T QB ALA 47 - HB VAL 42 16.667% * 9.7012% (0.61 1.0 10.00 0.61 0.59) = 9.701% kept T HG2 LYS+ 112 - HB VAL 42 16.667% * 0.4405% (0.84 1.0 10.00 0.02 0.02) = 0.440% T QG1 VAL 42 - HB2 LYS+ 112 16.667% * 0.4364% (0.84 1.0 10.00 0.02 0.02) = 0.436% T QB ALA 47 - HB2 LYS+ 112 16.667% * 0.3794% (0.73 1.0 10.00 0.02 0.02) = 0.379% Peak 1427 (1.05, 1.37, 32.81 ppm): 10 chemical-shift based assignments, quality = 0.986, support = 5.58, residual support = 213.5: * O T HG3 LYS+ 112 - HB2 LYS+ 112 10.000% * 98.6401% (1.00 10.0 10.00 5.66 216.47) = 98.640% kept T HG3 LYS+ 112 - HB VAL 42 10.000% * 0.8316% (0.84 1.0 10.00 0.02 0.02) = 0.832% QG2 VAL 24 - HB2 LYS+ 112 10.000% * 0.2254% (0.61 1.0 1.00 0.08 0.02) = 0.225% HG LEU 63 - HB2 LYS+ 112 10.000% * 0.0754% (0.76 1.0 1.00 0.02 0.16) = 0.075% HG LEU 63 - HB VAL 42 10.000% * 0.0636% (0.64 1.0 1.00 0.02 0.02) = 0.064% QG2 VAL 24 - HB VAL 42 10.000% * 0.0504% (0.51 1.0 1.00 0.02 0.02) = 0.050% QG2 VAL 108 - HB2 LYS+ 112 10.000% * 0.0370% (0.38 1.0 1.00 0.02 0.02) = 0.037% QG2 VAL 108 - HB VAL 42 10.000% * 0.0312% (0.32 1.0 1.00 0.02 0.02) = 0.031% HB2 LEU 104 - HB2 LYS+ 112 10.000% * 0.0246% (0.25 1.0 1.00 0.02 0.02) = 0.025% HB2 LEU 104 - HB VAL 42 10.000% * 0.0207% (0.21 1.0 1.00 0.02 0.02) = 0.021% Peak 1428 (1.20, 1.37, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.856, support = 6.46, residual support = 203.0: * O T HD2 LYS+ 112 - HB2 LYS+ 112 8.333% * 52.7683% (1.00 10.0 10.00 6.38 216.47) = 52.768% kept O T HB3 LYS+ 112 - HB2 LYS+ 112 8.333% * 40.3270% (0.76 10.0 10.00 6.98 216.47) = 40.327% kept HG3 LYS+ 111 - HB2 LYS+ 112 8.333% * 5.2413% (0.38 1.0 1.00 5.29 28.95) = 5.241% kept HB3 LEU 71 - HB2 LYS+ 112 8.333% * 0.7099% (0.99 1.0 1.00 0.27 0.02) = 0.710% T HD2 LYS+ 112 - HB VAL 42 8.333% * 0.4449% (0.84 1.0 10.00 0.02 0.02) = 0.445% T HB3 LYS+ 112 - HB VAL 42 8.333% * 0.3400% (0.64 1.0 10.00 0.02 0.02) = 0.340% HB3 LEU 71 - HB VAL 42 8.333% * 0.0441% (0.84 1.0 1.00 0.02 0.51) = 0.044% QG2 THR 94 - HB2 LYS+ 112 8.333% * 0.0423% (0.80 1.0 1.00 0.02 0.51) = 0.042% QG2 THR 94 - HB VAL 42 8.333% * 0.0356% (0.68 1.0 1.00 0.02 0.02) = 0.036% HG3 LYS+ 111 - HB VAL 42 8.333% * 0.0167% (0.32 1.0 1.00 0.02 0.02) = 0.017% HG12 ILE 89 - HB2 LYS+ 112 8.333% * 0.0163% (0.31 1.0 1.00 0.02 0.02) = 0.016% HG12 ILE 89 - HB VAL 42 8.333% * 0.0137% (0.26 1.0 1.00 0.02 0.02) = 0.014% Peak 1429 (3.46, 0.36, 25.56 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 6.15, residual support = 216.1: * O T HA LYS+ 112 - HG2 LYS+ 112 33.333% * 99.8459% (1.00 10.0 10.00 6.16 216.47) = 99.846% kept HB2 HIS 122 - HG2 LYS+ 112 33.333% * 0.0895% (0.90 1.0 1.00 0.02 0.02) = 0.090% HB THR 46 - HG2 LYS+ 112 33.333% * 0.0646% (0.65 1.0 1.00 0.02 0.02) = 0.065% Peak 1430 (1.37, 0.36, 25.56 ppm): 14 chemical-shift based assignments, quality = 0.984, support = 6.43, residual support = 208.5: * O T HB2 LYS+ 112 - HG2 LYS+ 112 7.143% * 96.2760% (1.00 10.0 10.00 6.67 216.47) = 96.276% kept HB3 LEU 73 - HG2 LYS+ 112 7.143% * 2.2069% (0.98 1.0 1.00 0.47 1.98) = 2.207% kept T HB VAL 42 - HG2 LYS+ 112 7.143% * 0.9107% (0.95 1.0 10.00 0.02 0.02) = 0.911% HG3 LYS+ 102 - HG2 LYS+ 112 7.143% * 0.0954% (0.99 1.0 1.00 0.02 0.02) = 0.095% HG3 LYS+ 106 - HG2 LYS+ 112 7.143% * 0.0944% (0.98 1.0 1.00 0.02 0.02) = 0.094% HG3 LYS+ 65 - HG2 LYS+ 112 7.143% * 0.0911% (0.95 1.0 1.00 0.02 0.02) = 0.091% HG3 LYS+ 33 - HG2 LYS+ 112 7.143% * 0.0863% (0.90 1.0 1.00 0.02 0.02) = 0.086% QB ALA 12 - HG2 LYS+ 112 7.143% * 0.0507% (0.53 1.0 1.00 0.02 0.02) = 0.051% HB3 PRO 93 - HG2 LYS+ 112 7.143% * 0.0469% (0.49 1.0 1.00 0.02 0.02) = 0.047% QB ALA 84 - HG2 LYS+ 112 7.143% * 0.0432% (0.45 1.0 1.00 0.02 0.02) = 0.043% HG LEU 98 - HG2 LYS+ 112 7.143% * 0.0328% (0.34 1.0 1.00 0.02 0.02) = 0.033% QB LEU 98 - HG2 LYS+ 112 7.143% * 0.0268% (0.28 1.0 1.00 0.02 0.02) = 0.027% QB ALA 124 - HG2 LYS+ 112 7.143% * 0.0240% (0.25 1.0 1.00 0.02 0.02) = 0.024% HB3 ASP- 44 - HG2 LYS+ 112 7.143% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1431 (0.36, 0.36, 25.56 ppm): 1 diagonal assignment: * HG2 LYS+ 112 - HG2 LYS+ 112 (1.00) kept Peak 1432 (1.05, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 6.97, residual support = 216.0: * O T HG3 LYS+ 112 - HG2 LYS+ 112 20.000% * 99.8009% (1.00 10.0 10.00 6.98 216.47) = 99.801% kept HG LEU 63 - HG2 LYS+ 112 20.000% * 0.0763% (0.76 1.0 1.00 0.02 0.16) = 0.076% QG2 VAL 24 - HG2 LYS+ 112 20.000% * 0.0605% (0.61 1.0 1.00 0.02 0.02) = 0.061% QG2 VAL 108 - HG2 LYS+ 112 20.000% * 0.0375% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB2 LEU 104 - HG2 LYS+ 112 20.000% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 1433 (1.20, 0.36, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.865, support = 6.71, residual support = 205.0: * O T HD2 LYS+ 112 - HG2 LYS+ 112 16.667% * 53.2147% (1.00 10.0 10.00 6.66 216.47) = 53.215% kept O T HB3 LYS+ 112 - HG2 LYS+ 112 16.667% * 40.6682% (0.76 10.0 10.00 6.91 216.47) = 40.668% kept HG3 LYS+ 111 - HG2 LYS+ 112 16.667% * 6.0054% (0.38 1.0 1.00 6.01 28.95) = 6.005% kept HB3 LEU 71 - HG2 LYS+ 112 16.667% * 0.0527% (0.99 1.0 1.00 0.02 0.02) = 0.053% QG2 THR 94 - HG2 LYS+ 112 16.667% * 0.0426% (0.80 1.0 1.00 0.02 0.51) = 0.043% HG12 ILE 89 - HG2 LYS+ 112 16.667% * 0.0164% (0.31 1.0 1.00 0.02 0.02) = 0.016% Peak 1434 (3.46, 1.05, 25.56 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 5.7, residual support = 212.1: * O T HA LYS+ 112 - HG3 LYS+ 112 33.333% * 97.9932% (1.00 10.0 10.00 5.81 216.47) = 97.993% kept HB THR 46 - HG3 LYS+ 112 33.333% * 1.9189% (0.65 1.0 1.00 0.61 0.02) = 1.919% kept HB2 HIS 122 - HG3 LYS+ 112 33.333% * 0.0879% (0.90 1.0 1.00 0.02 0.02) = 0.088% Peak 1435 (1.37, 1.05, 25.56 ppm): 14 chemical-shift based assignments, quality = 0.974, support = 5.39, residual support = 206.0: * O T HB2 LYS+ 112 - HG3 LYS+ 112 7.143% * 95.1468% (1.00 10.0 10.00 5.66 216.47) = 95.147% kept HB3 LEU 73 - HG3 LYS+ 112 7.143% * 2.2620% (0.98 1.0 1.00 0.49 1.98) = 2.262% kept T HB VAL 42 - HG3 LYS+ 112 7.143% * 0.9001% (0.95 1.0 10.00 0.02 0.02) = 0.900% HG3 LYS+ 106 - HG3 LYS+ 112 7.143% * 0.8693% (0.98 1.0 1.00 0.19 0.02) = 0.869% HG3 LYS+ 65 - HG3 LYS+ 112 7.143% * 0.4058% (0.95 1.0 1.00 0.09 0.02) = 0.406% HG3 LYS+ 102 - HG3 LYS+ 112 7.143% * 0.0943% (0.99 1.0 1.00 0.02 0.02) = 0.094% HG3 LYS+ 33 - HG3 LYS+ 112 7.143% * 0.0853% (0.90 1.0 1.00 0.02 0.02) = 0.085% QB ALA 12 - HG3 LYS+ 112 7.143% * 0.0501% (0.53 1.0 1.00 0.02 0.02) = 0.050% HB3 PRO 93 - HG3 LYS+ 112 7.143% * 0.0463% (0.49 1.0 1.00 0.02 0.02) = 0.046% QB ALA 84 - HG3 LYS+ 112 7.143% * 0.0427% (0.45 1.0 1.00 0.02 0.02) = 0.043% HG LEU 98 - HG3 LYS+ 112 7.143% * 0.0325% (0.34 1.0 1.00 0.02 0.02) = 0.032% QB LEU 98 - HG3 LYS+ 112 7.143% * 0.0265% (0.28 1.0 1.00 0.02 0.02) = 0.026% QB ALA 124 - HG3 LYS+ 112 7.143% * 0.0237% (0.25 1.0 1.00 0.02 0.02) = 0.024% HB3 ASP- 44 - HG3 LYS+ 112 7.143% * 0.0147% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1436 (0.36, 1.05, 25.56 ppm): 3 chemical-shift based assignments, quality = 0.994, support = 6.94, residual support = 215.2: * O T HG2 LYS+ 112 - HG3 LYS+ 112 33.333% * 99.4080% (1.00 10.0 10.00 6.98 216.47) = 99.408% kept QB ALA 47 - HG3 LYS+ 112 33.333% * 0.5090% (0.73 1.0 1.00 0.14 0.02) = 0.509% QG1 VAL 42 - HG3 LYS+ 112 33.333% * 0.0830% (0.84 1.0 1.00 0.02 0.02) = 0.083% Peak 1437 (1.05, 1.05, 25.56 ppm): 1 diagonal assignment: * HG3 LYS+ 112 - HG3 LYS+ 112 (1.00) kept Peak 1438 (1.20, 1.05, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.16, residual support = 205.6: * O T HD2 LYS+ 112 - HG3 LYS+ 112 16.667% * 53.4006% (1.00 10.0 10.00 5.67 216.47) = 53.401% kept O HB3 LYS+ 112 - HG3 LYS+ 112 16.667% * 40.8102% (0.76 10.0 1.00 6.89 216.47) = 40.810% kept HG3 LYS+ 111 - HG3 LYS+ 112 16.667% * 5.6770% (0.38 1.0 1.00 5.67 28.95) = 5.677% kept HB3 LEU 71 - HG3 LYS+ 112 16.667% * 0.0529% (0.99 1.0 1.00 0.02 0.02) = 0.053% QG2 THR 94 - HG3 LYS+ 112 16.667% * 0.0428% (0.80 1.0 1.00 0.02 0.51) = 0.043% HG12 ILE 89 - HG3 LYS+ 112 16.667% * 0.0165% (0.31 1.0 1.00 0.02 0.02) = 0.016% Peak 1439 (3.46, 1.20, 29.98 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 5.84, residual support = 215.5: * T HA LYS+ 112 - HD2 LYS+ 112 33.333% * 99.5382% (1.00 10.00 5.87 216.47) = 99.538% kept HB THR 46 - HD2 LYS+ 112 33.333% * 0.3725% (0.65 1.00 0.12 0.02) = 0.373% HB2 HIS 122 - HD2 LYS+ 112 33.333% * 0.0893% (0.90 1.00 0.02 0.02) = 0.089% Peak 1440 (1.37, 1.20, 29.98 ppm): 14 chemical-shift based assignments, quality = 0.984, support = 6.28, residual support = 212.9: * O T HB2 LYS+ 112 - HD2 LYS+ 112 7.143% * 98.3538% (1.00 10.0 10.00 6.38 216.47) = 98.354% kept T HB VAL 42 - HD2 LYS+ 112 7.143% * 0.9304% (0.95 1.0 10.00 0.02 0.02) = 0.930% HG3 LYS+ 102 - HD2 LYS+ 112 7.143% * 0.0975% (0.99 1.0 1.00 0.02 0.02) = 0.097% HB3 LEU 73 - HD2 LYS+ 112 7.143% * 0.0964% (0.98 1.0 1.00 0.02 1.98) = 0.096% HG3 LYS+ 106 - HD2 LYS+ 112 7.143% * 0.0964% (0.98 1.0 1.00 0.02 0.02) = 0.096% HG3 LYS+ 65 - HD2 LYS+ 112 7.143% * 0.0930% (0.95 1.0 1.00 0.02 0.02) = 0.093% HG3 LYS+ 33 - HD2 LYS+ 112 7.143% * 0.0882% (0.90 1.0 1.00 0.02 0.02) = 0.088% QB ALA 12 - HD2 LYS+ 112 7.143% * 0.0517% (0.53 1.0 1.00 0.02 0.02) = 0.052% HB3 PRO 93 - HD2 LYS+ 112 7.143% * 0.0479% (0.49 1.0 1.00 0.02 0.02) = 0.048% QB ALA 84 - HD2 LYS+ 112 7.143% * 0.0441% (0.45 1.0 1.00 0.02 0.02) = 0.044% HG LEU 98 - HD2 LYS+ 112 7.143% * 0.0335% (0.34 1.0 1.00 0.02 0.02) = 0.034% QB LEU 98 - HD2 LYS+ 112 7.143% * 0.0273% (0.28 1.0 1.00 0.02 0.02) = 0.027% QB ALA 124 - HD2 LYS+ 112 7.143% * 0.0245% (0.25 1.0 1.00 0.02 0.02) = 0.025% HB3 ASP- 44 - HD2 LYS+ 112 7.143% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1441 (0.36, 1.20, 29.98 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 6.65, residual support = 216.1: * O T HG2 LYS+ 112 - HD2 LYS+ 112 33.333% * 99.8441% (1.00 10.0 10.00 6.66 216.47) = 99.844% kept QG1 VAL 42 - HD2 LYS+ 112 33.333% * 0.0834% (0.84 1.0 1.00 0.02 0.02) = 0.083% QB ALA 47 - HD2 LYS+ 112 33.333% * 0.0725% (0.73 1.0 1.00 0.02 0.02) = 0.073% Peak 1442 (1.05, 1.20, 29.98 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 5.66, residual support = 216.0: * O T HG3 LYS+ 112 - HD2 LYS+ 112 20.000% * 99.8009% (1.00 10.0 10.00 5.67 216.47) = 99.801% kept HG LEU 63 - HD2 LYS+ 112 20.000% * 0.0763% (0.76 1.0 1.00 0.02 0.16) = 0.076% QG2 VAL 24 - HD2 LYS+ 112 20.000% * 0.0605% (0.61 1.0 1.00 0.02 0.02) = 0.061% QG2 VAL 108 - HD2 LYS+ 112 20.000% * 0.0375% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB2 LEU 104 - HD2 LYS+ 112 20.000% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 1443 (1.20, 1.20, 29.98 ppm): 1 diagonal assignment: * HD2 LYS+ 112 - HD2 LYS+ 112 (1.00) kept Peak 1444 (4.37, 4.37, 57.38 ppm): 1 diagonal assignment: * HA ASP- 113 - HA ASP- 113 (1.00) kept Peak 1445 (2.68, 4.37, 57.38 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.0, residual support = 13.8: * O T QB ASP- 113 - HA ASP- 113 100.000% *100.0000% (1.00 10.0 10.00 2.00 13.81) = 100.000% kept Peak 1446 (4.37, 2.68, 39.79 ppm): 6 chemical-shift based assignments, quality = 0.992, support = 1.98, residual support = 13.7: * O T HA ASP- 113 - QB ASP- 113 16.667% * 99.1713% (1.00 10.0 10.00 2.00 13.81) = 99.171% kept T HA PHE 59 - QB ASP- 113 16.667% * 0.5615% (0.57 1.0 10.00 0.02 0.02) = 0.561% HA LYS+ 99 - QB ASP- 113 16.667% * 0.0828% (0.84 1.0 1.00 0.02 0.02) = 0.083% HA ASN 35 - QB ASP- 113 16.667% * 0.0681% (0.69 1.0 1.00 0.02 0.02) = 0.068% HA ILE 56 - QB ASP- 113 16.667% * 0.0642% (0.65 1.0 1.00 0.02 0.02) = 0.064% HA LEU 123 - QB ASP- 113 16.667% * 0.0522% (0.53 1.0 1.00 0.02 0.02) = 0.052% Peak 1447 (2.68, 2.68, 39.79 ppm): 1 diagonal assignment: * QB ASP- 113 - QB ASP- 113 (1.00) kept Peak 1448 (4.14, 4.14, 59.59 ppm): 2 diagonal assignments: * HA GLU- 114 - HA GLU- 114 (1.00) kept HA LEU 115 - HA LEU 115 (0.32) kept Peak 1449 (2.00, 4.14, 59.59 ppm): 22 chemical-shift based assignments, quality = 0.693, support = 3.95, residual support = 37.5: * O T QB GLU- 114 - HA GLU- 114 4.545% * 55.7538% (0.97 10.0 10.00 3.51 32.50) = 55.754% kept T QB GLU- 114 - HA LEU 115 4.545% * 25.6586% (0.44 1.0 10.00 4.36 27.40) = 25.659% kept T HB2 LEU 115 - HA GLU- 114 4.545% * 11.4330% (0.20 1.0 10.00 4.77 27.40) = 11.433% kept O T HB2 LEU 115 - HA LEU 115 4.545% * 5.2616% (0.09 10.0 10.00 6.13 174.33) = 5.262% kept HB3 GLU- 25 - HA GLU- 114 4.545% * 1.4050% (0.95 1.0 1.00 0.51 0.86) = 1.405% kept HG3 PRO 58 - HA LEU 115 4.545% * 0.0566% (0.10 1.0 1.00 0.19 0.02) = 0.057% HB ILE 19 - HA GLU- 114 4.545% * 0.0533% (0.92 1.0 1.00 0.02 0.02) = 0.053% HG2 PRO 68 - HA GLU- 114 4.545% * 0.0501% (0.87 1.0 1.00 0.02 0.02) = 0.050% QB GLU- 15 - HA GLU- 114 4.545% * 0.0463% (0.80 1.0 1.00 0.02 0.02) = 0.046% HB2 GLN 17 - HA GLU- 114 4.545% * 0.0463% (0.80 1.0 1.00 0.02 0.02) = 0.046% HB2 LYS+ 111 - HA GLU- 114 4.545% * 0.0420% (0.73 1.0 1.00 0.02 0.36) = 0.042% HB3 GLU- 25 - HA LEU 115 4.545% * 0.0252% (0.44 1.0 1.00 0.02 0.02) = 0.025% HB ILE 19 - HA LEU 115 4.545% * 0.0245% (0.42 1.0 1.00 0.02 0.02) = 0.025% HB3 PRO 68 - HA GLU- 114 4.545% * 0.0238% (0.41 1.0 1.00 0.02 0.02) = 0.024% HG2 PRO 68 - HA LEU 115 4.545% * 0.0231% (0.40 1.0 1.00 0.02 0.02) = 0.023% HB2 GLN 17 - HA LEU 115 4.545% * 0.0213% (0.37 1.0 1.00 0.02 0.02) = 0.021% QB GLU- 15 - HA LEU 115 4.545% * 0.0213% (0.37 1.0 1.00 0.02 0.02) = 0.021% HB2 LYS+ 111 - HA LEU 115 4.545% * 0.0193% (0.33 1.0 1.00 0.02 0.02) = 0.019% HG3 PRO 58 - HA GLU- 114 4.545% * 0.0129% (0.22 1.0 1.00 0.02 0.02) = 0.013% HB3 PRO 68 - HA LEU 115 4.545% * 0.0109% (0.19 1.0 1.00 0.02 0.02) = 0.011% HG3 GLN 30 - HA GLU- 114 4.545% * 0.0078% (0.14 1.0 1.00 0.02 0.02) = 0.008% HG3 GLN 30 - HA LEU 115 4.545% * 0.0036% (0.06 1.0 1.00 0.02 0.30) = 0.004% Peak 1450 (2.31, 4.14, 59.59 ppm): 14 chemical-shift based assignments, quality = 0.815, support = 3.69, residual support = 30.2: * O T QG GLU- 114 - HA GLU- 114 7.143% * 66.8678% (1.00 10.0 10.00 3.47 32.50) = 66.868% kept T QG GLU- 114 - HA LEU 115 7.143% * 30.7733% (0.46 1.0 10.00 4.45 27.40) = 30.773% kept HG2 PRO 52 - HA GLU- 114 7.143% * 1.0110% (0.69 1.0 1.00 0.44 0.02) = 1.011% kept HG3 GLU- 25 - HA GLU- 114 7.143% * 0.9872% (0.49 1.0 1.00 0.61 0.86) = 0.987% HG3 GLU- 36 - HA GLU- 114 7.143% * 0.0669% (1.00 1.0 1.00 0.02 0.02) = 0.067% HG2 MET 92 - HA GLU- 114 7.143% * 0.0669% (1.00 1.0 1.00 0.02 0.02) = 0.067% HB2 GLU- 79 - HA GLU- 114 7.143% * 0.0657% (0.98 1.0 1.00 0.02 0.02) = 0.066% HG3 GLU- 36 - HA LEU 115 7.143% * 0.0308% (0.46 1.0 1.00 0.02 0.02) = 0.031% HG2 MET 92 - HA LEU 115 7.143% * 0.0308% (0.46 1.0 1.00 0.02 0.02) = 0.031% HB2 GLU- 79 - HA LEU 115 7.143% * 0.0302% (0.45 1.0 1.00 0.02 0.02) = 0.030% QB MET 11 - HA GLU- 114 7.143% * 0.0229% (0.34 1.0 1.00 0.02 0.02) = 0.023% HG2 PRO 52 - HA LEU 115 7.143% * 0.0212% (0.32 1.0 1.00 0.02 0.02) = 0.021% HG3 GLU- 25 - HA LEU 115 7.143% * 0.0150% (0.22 1.0 1.00 0.02 0.02) = 0.015% QB MET 11 - HA LEU 115 7.143% * 0.0105% (0.16 1.0 1.00 0.02 0.02) = 0.011% Peak 1451 (4.14, 2.00, 29.90 ppm): 8 chemical-shift based assignments, quality = 0.832, support = 3.8, residual support = 30.0: * O T HA GLU- 114 - QB GLU- 114 12.500% * 58.4422% (0.97 10.0 10.00 3.51 32.50) = 58.442% kept T HA LEU 115 - QB GLU- 114 12.500% * 40.1444% (0.66 1.0 10.00 4.36 27.40) = 40.144% kept T HA ARG+ 54 - QB GLU- 114 12.500% * 1.2100% (0.17 1.0 10.00 0.24 0.02) = 1.210% kept HA1 GLY 101 - QB GLU- 114 12.500% * 0.0564% (0.93 1.0 1.00 0.02 0.02) = 0.056% HA THR 26 - QB GLU- 114 12.500% * 0.0488% (0.81 1.0 1.00 0.02 0.02) = 0.049% HA ALA 34 - QB GLU- 114 12.500% * 0.0488% (0.81 1.0 1.00 0.02 0.02) = 0.049% HA ASN 28 - QB GLU- 114 12.500% * 0.0378% (0.62 1.0 1.00 0.02 0.02) = 0.038% HA CYS 53 - QB GLU- 114 12.500% * 0.0116% (0.19 1.0 1.00 0.02 0.02) = 0.012% Peak 1452 (2.00, 2.00, 29.90 ppm): 1 diagonal assignment: * QB GLU- 114 - QB GLU- 114 (0.93) kept Peak 1453 (2.31, 2.00, 29.90 ppm): 7 chemical-shift based assignments, quality = 0.88, support = 2.7, residual support = 27.0: * O T QG GLU- 114 - QB GLU- 114 14.286% * 82.7021% (0.96 10.0 10.00 3.12 32.50) = 82.702% kept T HG3 GLU- 25 - QB GLU- 114 14.286% * 15.3299% (0.47 1.0 10.00 0.76 0.86) = 15.330% kept HG2 PRO 52 - QB GLU- 114 14.286% * 1.6931% (0.66 1.0 1.00 0.59 0.02) = 1.693% kept HG2 MET 92 - QB GLU- 114 14.286% * 0.0827% (0.96 1.0 1.00 0.02 0.02) = 0.083% HG3 GLU- 36 - QB GLU- 114 14.286% * 0.0827% (0.96 1.0 1.00 0.02 0.02) = 0.083% HB2 GLU- 79 - QB GLU- 114 14.286% * 0.0812% (0.95 1.0 1.00 0.02 0.02) = 0.081% QB MET 11 - QB GLU- 114 14.286% * 0.0283% (0.33 1.0 1.00 0.02 0.02) = 0.028% Peak 1454 (4.14, 2.31, 37.32 ppm): 8 chemical-shift based assignments, quality = 0.869, support = 3.81, residual support = 29.9: * O T HA GLU- 114 - QG GLU- 114 12.500% * 58.3047% (1.00 10.0 10.00 3.47 32.50) = 58.305% kept T HA LEU 115 - QG GLU- 114 12.500% * 40.0500% (0.69 1.0 10.00 4.45 27.40) = 40.050% kept HA ALA 34 - QG GLU- 114 12.500% * 1.4808% (0.83 1.0 1.00 0.61 0.02) = 1.481% kept HA1 GLY 101 - QG GLU- 114 12.500% * 0.0563% (0.96 1.0 1.00 0.02 0.02) = 0.056% HA THR 26 - QG GLU- 114 12.500% * 0.0487% (0.83 1.0 1.00 0.02 0.02) = 0.049% HA ASN 28 - QG GLU- 114 12.500% * 0.0377% (0.65 1.0 1.00 0.02 0.02) = 0.038% HA CYS 53 - QG GLU- 114 12.500% * 0.0115% (0.20 1.0 1.00 0.02 0.02) = 0.012% HA ARG+ 54 - QG GLU- 114 12.500% * 0.0102% (0.17 1.0 1.00 0.02 0.02) = 0.010% Peak 1455 (2.00, 2.31, 37.32 ppm): 11 chemical-shift based assignments, quality = 0.928, support = 2.55, residual support = 24.0: * O T QB GLU- 114 - QG GLU- 114 9.091% * 70.2479% (0.96 10.0 10.00 3.12 32.50) = 70.248% kept T HB3 GLU- 25 - QG GLU- 114 9.091% * 25.8991% (0.94 1.0 10.00 0.75 0.86) = 25.899% kept HB2 LEU 115 - QG GLU- 114 9.091% * 3.4972% (0.20 1.0 1.00 4.86 27.40) = 3.497% kept HB ILE 19 - QG GLU- 114 9.091% * 0.0672% (0.92 1.0 1.00 0.02 0.02) = 0.067% HG2 PRO 68 - QG GLU- 114 9.091% * 0.0631% (0.87 1.0 1.00 0.02 0.02) = 0.063% QB GLU- 15 - QG GLU- 114 9.091% * 0.0583% (0.80 1.0 1.00 0.02 0.02) = 0.058% HB2 GLN 17 - QG GLU- 114 9.091% * 0.0583% (0.80 1.0 1.00 0.02 0.02) = 0.058% HB2 LYS+ 111 - QG GLU- 114 9.091% * 0.0529% (0.72 1.0 1.00 0.02 0.36) = 0.053% HB3 PRO 68 - QG GLU- 114 9.091% * 0.0299% (0.41 1.0 1.00 0.02 0.02) = 0.030% HG3 PRO 58 - QG GLU- 114 9.091% * 0.0162% (0.22 1.0 1.00 0.02 0.02) = 0.016% HG3 GLN 30 - QG GLU- 114 9.091% * 0.0099% (0.14 1.0 1.00 0.02 0.02) = 0.010% Peak 1456 (2.31, 2.31, 37.32 ppm): 1 diagonal assignment: * QG GLU- 114 - QG GLU- 114 (1.00) kept Peak 1457 (4.12, 4.12, 59.41 ppm): 3 diagonal assignments: * HA LEU 115 - HA LEU 115 (0.70) kept HA ARG+ 54 - HA ARG+ 54 (0.43) kept HA GLU- 114 - HA GLU- 114 (0.08) kept Peak 1458 (1.98, 4.12, 59.41 ppm): 24 chemical-shift based assignments, quality = 0.533, support = 4.67, residual support = 96.8: * O T HB2 LEU 115 - HA LEU 115 4.167% * 45.1933% (0.84 10.0 10.00 6.13 174.33) = 45.193% kept T HB2 LEU 115 - HA ARG+ 54 4.167% * 16.8899% (0.47 1.0 10.00 1.33 0.64) = 16.890% kept T QB GLU- 114 - HA LEU 115 4.167% * 13.9488% (0.26 1.0 10.00 4.36 27.40) = 13.949% kept T HB2 LEU 115 - HA GLU- 114 4.167% * 12.3651% (0.23 1.0 10.00 4.77 27.40) = 12.365% kept O HB3 ARG+ 54 - HA ARG+ 54 4.167% * 7.0451% (0.13 10.0 1.00 4.85 133.64) = 7.045% kept O T QB GLU- 114 - HA GLU- 114 4.167% * 3.8165% (0.07 10.0 10.00 3.51 32.50) = 3.816% kept HG3 PRO 58 - HA LEU 115 4.167% * 0.4312% (0.83 1.0 1.00 0.19 0.02) = 0.431% T QB GLU- 114 - HA ARG+ 54 4.167% * 0.0782% (0.14 1.0 10.00 0.02 0.02) = 0.078% HB2 LEU 67 - HA LEU 115 4.167% * 0.0362% (0.67 1.0 1.00 0.02 0.02) = 0.036% HG3 PRO 58 - HA ARG+ 54 4.167% * 0.0253% (0.47 1.0 1.00 0.02 0.02) = 0.025% HB VAL 18 - HA LEU 115 4.167% * 0.0238% (0.44 1.0 1.00 0.02 0.02) = 0.024% HB2 LEU 67 - HA ARG+ 54 4.167% * 0.0203% (0.37 1.0 1.00 0.02 0.12) = 0.020% HG2 PRO 68 - HA LEU 115 4.167% * 0.0203% (0.37 1.0 1.00 0.02 0.02) = 0.020% HB ILE 19 - HA LEU 115 4.167% * 0.0170% (0.31 1.0 1.00 0.02 0.02) = 0.017% HB VAL 18 - HA ARG+ 54 4.167% * 0.0133% (0.25 1.0 1.00 0.02 0.02) = 0.013% HB3 ARG+ 54 - HA LEU 115 4.167% * 0.0126% (0.23 1.0 1.00 0.02 0.64) = 0.013% HG3 PRO 58 - HA GLU- 114 4.167% * 0.0123% (0.23 1.0 1.00 0.02 0.02) = 0.012% HG2 PRO 68 - HA ARG+ 54 4.167% * 0.0114% (0.21 1.0 1.00 0.02 0.02) = 0.011% HB2 LEU 67 - HA GLU- 114 4.167% * 0.0099% (0.18 1.0 1.00 0.02 0.02) = 0.010% HB ILE 19 - HA ARG+ 54 4.167% * 0.0095% (0.18 1.0 1.00 0.02 0.02) = 0.010% HB VAL 18 - HA GLU- 114 4.167% * 0.0065% (0.12 1.0 1.00 0.02 0.02) = 0.007% HG2 PRO 68 - HA GLU- 114 4.167% * 0.0055% (0.10 1.0 1.00 0.02 0.02) = 0.006% HB ILE 19 - HA GLU- 114 4.167% * 0.0046% (0.09 1.0 1.00 0.02 0.02) = 0.005% HB3 ARG+ 54 - HA GLU- 114 4.167% * 0.0034% (0.06 1.0 1.00 0.02 0.02) = 0.003% Peak 1459 (1.48, 4.12, 59.41 ppm): 30 chemical-shift based assignments, quality = 0.46, support = 4.38, residual support = 109.0: * O T HG LEU 115 - HA LEU 115 3.333% * 44.1783% (0.72 10.0 10.00 5.71 174.33) = 44.178% kept O T HB3 LEU 115 - HA LEU 115 3.333% * 15.7195% (0.26 10.0 10.00 6.37 174.33) = 15.719% kept T HG LEU 115 - HA GLU- 114 3.333% * 12.0874% (0.20 1.0 10.00 4.21 27.40) = 12.087% kept T HG LEU 115 - HA ARG+ 54 3.333% * 11.5363% (0.41 1.0 10.00 0.93 0.64) = 11.536% kept T HB3 LEU 115 - HA ARG+ 54 3.333% * 4.5444% (0.14 1.0 10.00 1.03 0.64) = 4.544% kept T HB3 LEU 115 - HA GLU- 114 3.333% * 4.3009% (0.07 1.0 10.00 4.12 27.40) = 4.301% kept T HG LEU 67 - HA ARG+ 54 3.333% * 2.8683% (0.19 1.0 10.00 0.49 0.12) = 2.868% kept T HG LEU 67 - HA LEU 115 3.333% * 1.8468% (0.34 1.0 10.00 0.18 0.02) = 1.847% kept T HB3 LEU 40 - HA ARG+ 54 3.333% * 1.5656% (0.46 1.0 10.00 0.11 0.02) = 1.566% kept T HB3 LEU 40 - HA LEU 115 3.333% * 0.5048% (0.83 1.0 10.00 0.02 0.02) = 0.505% T QG2 THR 26 - HA LEU 115 3.333% * 0.1737% (0.28 1.0 10.00 0.02 0.02) = 0.174% T HG LEU 40 - HA LEU 115 3.333% * 0.1572% (0.26 1.0 10.00 0.02 0.02) = 0.157% T HB3 LEU 40 - HA GLU- 114 3.333% * 0.1381% (0.23 1.0 10.00 0.02 0.02) = 0.138% T HG LEU 40 - HA ARG+ 54 3.333% * 0.0881% (0.14 1.0 10.00 0.02 0.02) = 0.088% T QG2 THR 26 - HA GLU- 114 3.333% * 0.0475% (0.08 1.0 10.00 0.02 0.02) = 0.048% QB ALA 120 - HA LEU 115 3.333% * 0.0442% (0.72 1.0 1.00 0.02 0.02) = 0.044% T HG LEU 40 - HA GLU- 114 3.333% * 0.0430% (0.07 1.0 10.00 0.02 0.02) = 0.043% HB2 LYS+ 74 - HA LEU 115 3.333% * 0.0309% (0.51 1.0 1.00 0.02 0.02) = 0.031% QB ALA 120 - HA ARG+ 54 3.333% * 0.0248% (0.41 1.0 1.00 0.02 0.02) = 0.025% HB2 LYS+ 74 - HA ARG+ 54 3.333% * 0.0173% (0.28 1.0 1.00 0.02 0.02) = 0.017% HG2 LYS+ 65 - HA LEU 115 3.333% * 0.0142% (0.23 1.0 1.00 0.02 1.52) = 0.014% QB ALA 120 - HA GLU- 114 3.333% * 0.0121% (0.20 1.0 1.00 0.02 0.02) = 0.012% HD2 LYS+ 121 - HA LEU 115 3.333% * 0.0113% (0.19 1.0 1.00 0.02 0.11) = 0.011% QG2 THR 26 - HA ARG+ 54 3.333% * 0.0097% (0.16 1.0 1.00 0.02 0.02) = 0.010% HB2 LYS+ 74 - HA GLU- 114 3.333% * 0.0085% (0.14 1.0 1.00 0.02 0.02) = 0.008% HG2 LYS+ 65 - HA ARG+ 54 3.333% * 0.0079% (0.13 1.0 1.00 0.02 0.02) = 0.008% HD2 LYS+ 121 - HA ARG+ 54 3.333% * 0.0064% (0.10 1.0 1.00 0.02 0.02) = 0.006% HG LEU 67 - HA GLU- 114 3.333% * 0.0057% (0.09 1.0 1.00 0.02 0.02) = 0.006% HG2 LYS+ 65 - HA GLU- 114 3.333% * 0.0039% (0.06 1.0 1.00 0.02 0.02) = 0.004% HD2 LYS+ 121 - HA GLU- 114 3.333% * 0.0031% (0.05 1.0 1.00 0.02 0.02) = 0.003% Peak 1460 (0.43, 4.12, 59.41 ppm): 6 chemical-shift based assignments, quality = 0.672, support = 4.84, residual support = 118.7: * T QD1 LEU 115 - HA LEU 115 16.667% * 65.2160% (0.84 10.00 6.04 174.33) = 65.216% kept T QD1 LEU 115 - HA GLU- 114 16.667% * 17.8435% (0.23 10.00 4.34 27.40) = 17.843% kept T QD1 LEU 115 - HA ARG+ 54 16.667% * 14.6477% (0.47 10.00 0.80 0.64) = 14.648% kept QG1 VAL 75 - HA LEU 115 16.667% * 2.2413% (0.79 1.00 0.73 0.02) = 2.241% kept QG1 VAL 75 - HA ARG+ 54 16.667% * 0.0346% (0.44 1.00 0.02 0.02) = 0.035% QG1 VAL 75 - HA GLU- 114 16.667% * 0.0169% (0.22 1.00 0.02 0.02) = 0.017% Peak 1461 (0.59, 4.12, 59.41 ppm): 21 chemical-shift based assignments, quality = 0.65, support = 4.86, residual support = 111.1: * T QD2 LEU 115 - HA LEU 115 4.762% * 61.0338% (0.81 10.00 6.50 174.33) = 61.034% kept T QD2 LEU 115 - HA GLU- 114 4.762% * 16.6992% (0.22 10.00 4.26 27.40) = 16.699% kept T QD2 LEU 115 - HA ARG+ 54 4.762% * 15.0704% (0.45 10.00 0.88 0.64) = 15.070% kept QD2 LEU 80 - HA LEU 115 4.762% * 2.6201% (0.79 1.00 0.88 0.72) = 2.620% kept QD1 LEU 63 - HA LEU 115 4.762% * 2.1853% (0.79 1.00 0.73 0.02) = 2.185% kept QD1 LEU 73 - HA LEU 115 4.762% * 1.9377% (0.79 1.00 0.65 0.02) = 1.938% kept QD1 LEU 104 - HA LEU 115 4.762% * 0.1842% (0.64 1.00 0.08 0.02) = 0.184% QD2 LEU 80 - HA ARG+ 54 4.762% * 0.0335% (0.44 1.00 0.02 0.02) = 0.034% QD1 LEU 63 - HA ARG+ 54 4.762% * 0.0335% (0.44 1.00 0.02 0.02) = 0.034% QD1 LEU 73 - HA ARG+ 54 4.762% * 0.0335% (0.44 1.00 0.02 0.02) = 0.034% QD1 LEU 104 - HA ARG+ 54 4.762% * 0.0271% (0.36 1.00 0.02 0.02) = 0.027% QD2 LEU 63 - HA LEU 115 4.762% * 0.0237% (0.31 1.00 0.02 0.02) = 0.024% QG1 VAL 83 - HA LEU 115 4.762% * 0.0195% (0.26 1.00 0.02 0.02) = 0.020% QD2 LEU 80 - HA GLU- 114 4.762% * 0.0164% (0.22 1.00 0.02 0.02) = 0.016% QD1 LEU 73 - HA GLU- 114 4.762% * 0.0164% (0.22 1.00 0.02 0.02) = 0.016% QD1 LEU 63 - HA GLU- 114 4.762% * 0.0164% (0.22 1.00 0.02 0.02) = 0.016% QD2 LEU 63 - HA ARG+ 54 4.762% * 0.0133% (0.18 1.00 0.02 0.02) = 0.013% QD1 LEU 104 - HA GLU- 114 4.762% * 0.0132% (0.17 1.00 0.02 0.02) = 0.013% QG1 VAL 83 - HA ARG+ 54 4.762% * 0.0109% (0.14 1.00 0.02 0.02) = 0.011% QD2 LEU 63 - HA GLU- 114 4.762% * 0.0065% (0.09 1.00 0.02 0.02) = 0.006% QG1 VAL 83 - HA GLU- 114 4.762% * 0.0053% (0.07 1.00 0.02 0.02) = 0.005% Peak 1462 (4.12, 1.98, 42.01 ppm): 9 chemical-shift based assignments, quality = 0.767, support = 4.14, residual support = 84.7: * O T HA LEU 115 - HB2 LEU 115 11.111% * 45.5497% (0.84 10.0 10.00 6.13 174.33) = 45.550% kept T HA ARG+ 54 - HB2 LEU 115 11.111% * 33.5549% (0.92 1.0 10.00 1.33 0.64) = 33.555% kept T HA GLU- 114 - HB2 LEU 115 11.111% * 18.6016% (0.34 1.0 10.00 4.77 27.40) = 18.602% kept HA ASN 28 - HB2 LEU 115 11.111% * 1.5735% (0.87 1.0 1.00 0.67 0.91) = 1.574% kept HA ALA 34 - HB2 LEU 115 11.111% * 0.6089% (0.69 1.0 1.00 0.33 2.18) = 0.609% HA ALA 124 - HB2 LEU 115 11.111% * 0.0455% (0.84 1.0 1.00 0.02 0.02) = 0.046% HA1 GLY 101 - HB2 LEU 115 11.111% * 0.0265% (0.49 1.0 1.00 0.02 0.02) = 0.027% HA LYS+ 81 - HB2 LEU 115 11.111% * 0.0224% (0.41 1.0 1.00 0.02 0.15) = 0.022% HA GLU- 36 - HB2 LEU 115 11.111% * 0.0168% (0.31 1.0 1.00 0.02 0.02) = 0.017% Peak 1463 (1.98, 1.98, 42.01 ppm): 1 diagonal assignment: * HB2 LEU 115 - HB2 LEU 115 (1.00) kept Peak 1464 (1.48, 1.98, 42.01 ppm): 10 chemical-shift based assignments, quality = 0.711, support = 5.95, residual support = 172.0: * O T HG LEU 115 - HB2 LEU 115 10.000% * 72.7830% (0.87 10.0 10.00 5.90 174.33) = 72.783% kept O T HB3 LEU 115 - HB2 LEU 115 10.000% * 25.8976% (0.31 10.0 10.00 6.41 174.33) = 25.898% kept T HB3 LEU 40 - HB2 LEU 115 10.000% * 0.8316% (0.99 1.0 10.00 0.02 0.02) = 0.832% T HG LEU 40 - HB2 LEU 115 10.000% * 0.2590% (0.31 1.0 10.00 0.02 0.02) = 0.259% QB ALA 120 - HB2 LEU 115 10.000% * 0.0728% (0.87 1.0 1.00 0.02 0.02) = 0.073% HB2 LYS+ 74 - HB2 LEU 115 10.000% * 0.0509% (0.61 1.0 1.00 0.02 0.02) = 0.051% HG LEU 67 - HB2 LEU 115 10.000% * 0.0345% (0.41 1.0 1.00 0.02 0.02) = 0.034% QG2 THR 26 - HB2 LEU 115 10.000% * 0.0286% (0.34 1.0 1.00 0.02 0.02) = 0.029% HG2 LYS+ 65 - HB2 LEU 115 10.000% * 0.0233% (0.28 1.0 1.00 0.02 1.52) = 0.023% HD2 LYS+ 121 - HB2 LEU 115 10.000% * 0.0187% (0.22 1.0 1.00 0.02 0.11) = 0.019% Peak 1465 (0.43, 1.98, 42.01 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 6.11, residual support = 168.1: * O T QD1 LEU 115 - HB2 LEU 115 50.000% * 96.4481% (1.00 10.0 10.00 6.30 174.33) = 96.448% kept QG1 VAL 75 - HB2 LEU 115 50.000% * 3.5519% (0.95 1.0 1.00 0.78 0.02) = 3.552% kept Peak 1466 (0.59, 1.98, 42.01 ppm): 7 chemical-shift based assignments, quality = 0.959, support = 6.01, residual support = 151.4: * O T QD2 LEU 115 - HB2 LEU 115 14.286% * 86.8336% (0.97 10.0 10.00 6.76 174.33) = 86.834% kept QD1 LEU 73 - HB2 LEU 115 14.286% * 5.6358% (0.95 1.0 1.00 1.32 0.02) = 5.636% kept QD2 LEU 80 - HB2 LEU 115 14.286% * 3.9111% (0.95 1.0 1.00 0.92 0.72) = 3.911% kept QD1 LEU 63 - HB2 LEU 115 14.286% * 3.2959% (0.95 1.0 1.00 0.77 0.02) = 3.296% kept QD1 LEU 104 - HB2 LEU 115 14.286% * 0.2621% (0.76 1.0 1.00 0.08 0.02) = 0.262% QD2 LEU 63 - HB2 LEU 115 14.286% * 0.0338% (0.38 1.0 1.00 0.02 0.02) = 0.034% QG1 VAL 83 - HB2 LEU 115 14.286% * 0.0278% (0.31 1.0 1.00 0.02 0.02) = 0.028% Peak 1467 (4.12, 1.48, 26.92 ppm): 18 chemical-shift based assignments, quality = 0.647, support = 4.02, residual support = 94.4: * O T HA LEU 115 - HG LEU 115 5.556% * 50.8053% (0.72 10.0 10.00 5.71 174.33) = 50.805% kept T HA ARG+ 54 - HG LEU 115 5.556% * 26.1508% (0.80 1.0 10.00 0.93 0.64) = 26.151% kept T HA GLU- 114 - HG LEU 115 5.556% * 20.7479% (0.30 1.0 10.00 4.21 27.40) = 20.748% kept HA ASN 28 - HG LEU 115 5.556% * 1.0367% (0.75 1.0 1.00 0.39 0.91) = 1.037% kept HA ALA 34 - HG LEU 115 5.556% * 0.6271% (0.60 1.0 1.00 0.30 2.18) = 0.627% T HA ARG+ 54 - HG LEU 40 5.556% * 0.1907% (0.27 1.0 10.00 0.02 0.02) = 0.191% T HA LEU 115 - HG LEU 40 5.556% * 0.1726% (0.25 1.0 10.00 0.02 0.02) = 0.173% T HA GLU- 114 - HG LEU 40 5.556% * 0.0705% (0.10 1.0 10.00 0.02 0.02) = 0.070% HA ALA 124 - HG LEU 115 5.556% * 0.0508% (0.72 1.0 1.00 0.02 0.02) = 0.051% HA1 GLY 101 - HG LEU 115 5.556% * 0.0296% (0.42 1.0 1.00 0.02 0.02) = 0.030% HA LYS+ 81 - HG LEU 115 5.556% * 0.0250% (0.36 1.0 1.00 0.02 0.15) = 0.025% HA GLU- 36 - HG LEU 115 5.556% * 0.0188% (0.27 1.0 1.00 0.02 0.02) = 0.019% HA ASN 28 - HG LEU 40 5.556% * 0.0179% (0.26 1.0 1.00 0.02 0.02) = 0.018% HA ALA 124 - HG LEU 40 5.556% * 0.0173% (0.25 1.0 1.00 0.02 0.02) = 0.017% HA ALA 34 - HG LEU 40 5.556% * 0.0142% (0.20 1.0 1.00 0.02 0.21) = 0.014% HA1 GLY 101 - HG LEU 40 5.556% * 0.0101% (0.14 1.0 1.00 0.02 0.02) = 0.010% HA LYS+ 81 - HG LEU 40 5.556% * 0.0085% (0.12 1.0 1.00 0.02 0.02) = 0.008% HA GLU- 36 - HG LEU 40 5.556% * 0.0064% (0.09 1.0 1.00 0.02 0.02) = 0.006% Peak 1468 (1.98, 1.48, 26.92 ppm): 16 chemical-shift based assignments, quality = 0.822, support = 5.52, residual support = 158.6: * O T HB2 LEU 115 - HG LEU 115 6.250% * 90.1231% (0.87 10.0 10.00 5.90 174.33) = 90.123% kept QB GLU- 114 - HG LEU 115 6.250% * 5.2646% (0.27 1.0 1.00 3.79 27.40) = 5.265% kept T HB2 LEU 67 - HG LEU 115 6.250% * 3.7346% (0.69 1.0 10.00 0.10 0.02) = 3.735% kept T HB2 LEU 115 - HG LEU 40 6.250% * 0.3061% (0.29 1.0 10.00 0.02 0.02) = 0.306% T HB2 LEU 67 - HG LEU 40 6.250% * 0.2451% (0.24 1.0 10.00 0.02 0.02) = 0.245% HG3 PRO 58 - HG LEU 115 6.250% * 0.0899% (0.87 1.0 1.00 0.02 0.02) = 0.090% HB VAL 18 - HG LEU 115 6.250% * 0.0474% (0.46 1.0 1.00 0.02 0.02) = 0.047% HG2 PRO 68 - HG LEU 115 6.250% * 0.0404% (0.39 1.0 1.00 0.02 0.02) = 0.040% HB ILE 19 - HG LEU 115 6.250% * 0.0338% (0.33 1.0 1.00 0.02 0.02) = 0.034% HG3 PRO 58 - HG LEU 40 6.250% * 0.0305% (0.29 1.0 1.00 0.02 0.02) = 0.031% HB3 ARG+ 54 - HG LEU 115 6.250% * 0.0251% (0.24 1.0 1.00 0.02 0.64) = 0.025% HB VAL 18 - HG LEU 40 6.250% * 0.0161% (0.16 1.0 1.00 0.02 0.02) = 0.016% HG2 PRO 68 - HG LEU 40 6.250% * 0.0137% (0.13 1.0 1.00 0.02 0.02) = 0.014% HB ILE 19 - HG LEU 40 6.250% * 0.0115% (0.11 1.0 1.00 0.02 0.02) = 0.011% QB GLU- 114 - HG LEU 40 6.250% * 0.0094% (0.09 1.0 1.00 0.02 0.02) = 0.009% HB3 ARG+ 54 - HG LEU 40 6.250% * 0.0085% (0.08 1.0 1.00 0.02 0.02) = 0.009% Peak 1469 (1.48, 1.48, 26.92 ppm): 2 diagonal assignments: * HG LEU 115 - HG LEU 115 (0.75) kept HG LEU 40 - HG LEU 40 (0.09) kept Peak 1470 (0.43, 1.48, 26.92 ppm): 4 chemical-shift based assignments, quality = 0.863, support = 5.55, residual support = 169.6: * O T QD1 LEU 115 - HG LEU 115 25.000% * 97.3146% (0.87 10.0 10.00 5.70 174.33) = 97.315% kept QG1 VAL 75 - HG LEU 115 25.000% * 2.3236% (0.82 1.0 1.00 0.50 0.02) = 2.324% kept T QD1 LEU 115 - HG LEU 40 25.000% * 0.3305% (0.29 1.0 10.00 0.02 0.02) = 0.331% QG1 VAL 75 - HG LEU 40 25.000% * 0.0313% (0.28 1.0 1.00 0.02 0.02) = 0.031% Peak 1471 (0.59, 1.48, 26.92 ppm): 14 chemical-shift based assignments, quality = 0.829, support = 5.68, residual support = 158.9: * O T QD2 LEU 115 - HG LEU 115 7.143% * 91.1479% (0.84 10.0 10.00 6.17 174.33) = 91.148% kept QD2 LEU 80 - HG LEU 115 7.143% * 3.0792% (0.82 1.0 1.00 0.69 0.72) = 3.079% kept QD1 LEU 63 - HG LEU 115 7.143% * 2.6065% (0.82 1.0 1.00 0.58 0.02) = 2.606% kept QD1 LEU 73 - HG LEU 115 7.143% * 2.3797% (0.82 1.0 1.00 0.53 0.02) = 2.380% kept T QD2 LEU 115 - HG LEU 40 7.143% * 0.3096% (0.28 1.0 10.00 0.02 0.02) = 0.310% QD1 LEU 104 - HG LEU 115 7.143% * 0.2751% (0.66 1.0 1.00 0.08 0.02) = 0.275% QD2 LEU 63 - HG LEU 115 7.143% * 0.0354% (0.33 1.0 1.00 0.02 0.02) = 0.035% QD1 LEU 73 - HG LEU 40 7.143% * 0.0303% (0.28 1.0 1.00 0.02 0.02) = 0.030% QD1 LEU 63 - HG LEU 40 7.143% * 0.0303% (0.28 1.0 1.00 0.02 0.02) = 0.030% QD2 LEU 80 - HG LEU 40 7.143% * 0.0303% (0.28 1.0 1.00 0.02 0.02) = 0.030% QG1 VAL 83 - HG LEU 115 7.143% * 0.0292% (0.27 1.0 1.00 0.02 0.02) = 0.029% QD1 LEU 104 - HG LEU 40 7.143% * 0.0245% (0.23 1.0 1.00 0.02 0.02) = 0.025% QD2 LEU 63 - HG LEU 40 7.143% * 0.0120% (0.11 1.0 1.00 0.02 0.02) = 0.012% QG1 VAL 83 - HG LEU 40 7.143% * 0.0099% (0.09 1.0 1.00 0.02 0.02) = 0.010% Peak 1472 (4.12, 0.43, 25.13 ppm): 9 chemical-shift based assignments, quality = 0.749, support = 4.24, residual support = 95.4: * T HA LEU 115 - QD1 LEU 115 11.111% * 51.3039% (0.84 10.00 6.04 174.33) = 51.304% kept T HA ARG+ 54 - QD1 LEU 115 11.111% * 22.7135% (0.92 10.00 0.80 0.64) = 22.713% kept T HA GLU- 114 - QD1 LEU 115 11.111% * 20.9515% (0.34 10.00 4.34 27.40) = 20.952% kept HA ASN 28 - QD1 LEU 115 11.111% * 3.3236% (0.87 1.00 1.25 0.91) = 3.324% kept HA ALA 34 - QD1 LEU 115 11.111% * 1.5822% (0.69 1.00 0.75 2.18) = 1.582% kept HA ALA 124 - QD1 LEU 115 11.111% * 0.0513% (0.84 1.00 0.02 0.02) = 0.051% HA1 GLY 101 - QD1 LEU 115 11.111% * 0.0299% (0.49 1.00 0.02 0.02) = 0.030% HA LYS+ 81 - QD1 LEU 115 11.111% * 0.0253% (0.41 1.00 0.02 0.15) = 0.025% HA GLU- 36 - QD1 LEU 115 11.111% * 0.0190% (0.31 1.00 0.02 0.02) = 0.019% Peak 1473 (1.98, 0.43, 25.13 ppm): 8 chemical-shift based assignments, quality = 0.953, support = 6.06, residual support = 160.8: * O T HB2 LEU 115 - QD1 LEU 115 12.500% * 91.2128% (1.00 10.0 10.00 6.30 174.33) = 91.213% kept QB GLU- 114 - QD1 LEU 115 12.500% * 6.5057% (0.31 1.0 1.00 4.62 27.40) = 6.506% kept HG3 PRO 58 - QD1 LEU 115 12.500% * 2.0600% (1.00 1.0 1.00 0.45 0.02) = 2.060% kept HB2 LEU 67 - QD1 LEU 115 12.500% * 0.0730% (0.80 1.0 1.00 0.02 0.02) = 0.073% HB VAL 18 - QD1 LEU 115 12.500% * 0.0480% (0.53 1.0 1.00 0.02 0.02) = 0.048% HG2 PRO 68 - QD1 LEU 115 12.500% * 0.0409% (0.45 1.0 1.00 0.02 0.02) = 0.041% HB ILE 19 - QD1 LEU 115 12.500% * 0.0342% (0.38 1.0 1.00 0.02 0.02) = 0.034% HB3 ARG+ 54 - QD1 LEU 115 12.500% * 0.0254% (0.28 1.0 1.00 0.02 0.64) = 0.025% Peak 1474 (1.48, 0.43, 25.13 ppm): 10 chemical-shift based assignments, quality = 0.711, support = 5.82, residual support = 172.0: * O T HG LEU 115 - QD1 LEU 115 10.000% * 72.7830% (0.87 10.0 10.00 5.70 174.33) = 72.783% kept O T HB3 LEU 115 - QD1 LEU 115 10.000% * 25.8976% (0.31 10.0 10.00 6.47 174.33) = 25.898% kept T HB3 LEU 40 - QD1 LEU 115 10.000% * 0.8316% (0.99 1.0 10.00 0.02 0.02) = 0.832% T HG LEU 40 - QD1 LEU 115 10.000% * 0.2590% (0.31 1.0 10.00 0.02 0.02) = 0.259% QB ALA 120 - QD1 LEU 115 10.000% * 0.0728% (0.87 1.0 1.00 0.02 0.02) = 0.073% HB2 LYS+ 74 - QD1 LEU 115 10.000% * 0.0509% (0.61 1.0 1.00 0.02 0.02) = 0.051% HG LEU 67 - QD1 LEU 115 10.000% * 0.0345% (0.41 1.0 1.00 0.02 0.02) = 0.034% QG2 THR 26 - QD1 LEU 115 10.000% * 0.0286% (0.34 1.0 1.00 0.02 0.02) = 0.029% HG2 LYS+ 65 - QD1 LEU 115 10.000% * 0.0233% (0.28 1.0 1.00 0.02 1.52) = 0.023% HD2 LYS+ 121 - QD1 LEU 115 10.000% * 0.0187% (0.22 1.0 1.00 0.02 0.11) = 0.019% Peak 1475 (0.43, 0.43, 25.13 ppm): 1 diagonal assignment: * QD1 LEU 115 - QD1 LEU 115 (1.00) kept Peak 1476 (0.59, 0.43, 25.13 ppm): 7 chemical-shift based assignments, quality = 0.96, support = 5.73, residual support = 151.6: * O T QD2 LEU 115 - QD1 LEU 115 14.286% * 86.9213% (0.97 10.0 10.00 6.41 174.33) = 86.921% kept QD2 LEU 80 - QD1 LEU 115 14.286% * 7.0990% (0.95 1.0 1.00 1.67 0.72) = 7.099% kept QD1 LEU 63 - QD1 LEU 115 14.286% * 2.9910% (0.95 1.0 1.00 0.70 0.02) = 2.991% kept QD1 LEU 73 - QD1 LEU 115 14.286% * 2.6648% (0.95 1.0 1.00 0.63 0.02) = 2.665% kept QD1 LEU 104 - QD1 LEU 115 14.286% * 0.2624% (0.76 1.0 1.00 0.08 0.02) = 0.262% QD2 LEU 63 - QD1 LEU 115 14.286% * 0.0338% (0.38 1.0 1.00 0.02 0.02) = 0.034% QG1 VAL 83 - QD1 LEU 115 14.286% * 0.0278% (0.31 1.0 1.00 0.02 0.02) = 0.028% Peak 1477 (4.12, 0.59, 23.43 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 4.36, residual support = 91.8: * T HA LEU 115 - QD2 LEU 115 11.111% * 49.3783% (0.81 10.00 6.50 174.33) = 49.378% kept T HA ARG+ 54 - QD2 LEU 115 11.111% * 24.0330% (0.89 10.00 0.88 0.64) = 24.033% kept T HA GLU- 114 - QD2 LEU 115 11.111% * 20.1651% (0.33 10.00 4.26 27.40) = 20.165% kept HA ASN 28 - QD2 LEU 115 11.111% * 3.8981% (0.84 1.00 1.52 0.91) = 3.898% kept HA ALA 34 - QD2 LEU 115 11.111% * 2.2887% (0.66 1.00 1.13 2.18) = 2.289% kept HA LYS+ 81 - QD2 LEU 115 11.111% * 0.1404% (0.40 1.00 0.12 0.15) = 0.140% HA ALA 124 - QD2 LEU 115 11.111% * 0.0494% (0.81 1.00 0.02 0.02) = 0.049% HA1 GLY 101 - QD2 LEU 115 11.111% * 0.0288% (0.47 1.00 0.02 0.02) = 0.029% HA GLU- 36 - QD2 LEU 115 11.111% * 0.0182% (0.30 1.00 0.02 0.02) = 0.018% Peak 1478 (1.98, 0.59, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.922, support = 6.48, residual support = 161.7: * O T HB2 LEU 115 - QD2 LEU 115 12.500% * 91.7770% (0.97 10.0 10.00 6.76 174.33) = 91.777% kept QB GLU- 114 - QD2 LEU 115 12.500% * 6.0964% (0.30 1.0 1.00 4.30 27.40) = 6.096% kept HG3 PRO 58 - QD2 LEU 115 12.500% * 1.9037% (0.96 1.0 1.00 0.42 0.02) = 1.904% kept HB2 LEU 67 - QD2 LEU 115 12.500% * 0.0735% (0.77 1.0 1.00 0.02 0.02) = 0.073% HB VAL 18 - QD2 LEU 115 12.500% * 0.0483% (0.51 1.0 1.00 0.02 0.02) = 0.048% HG2 PRO 68 - QD2 LEU 115 12.500% * 0.0411% (0.43 1.0 1.00 0.02 0.02) = 0.041% HB ILE 19 - QD2 LEU 115 12.500% * 0.0344% (0.36 1.0 1.00 0.02 0.02) = 0.034% HB3 ARG+ 54 - QD2 LEU 115 12.500% * 0.0255% (0.27 1.0 1.00 0.02 0.64) = 0.026% Peak 1479 (1.48, 0.59, 23.43 ppm): 10 chemical-shift based assignments, quality = 0.683, support = 6.13, residual support = 167.1: * O T HG LEU 115 - QD2 LEU 115 10.000% * 70.6832% (0.84 10.0 10.00 6.17 174.33) = 70.683% kept O T HB3 LEU 115 - QD2 LEU 115 10.000% * 25.1504% (0.30 10.0 10.00 6.91 174.33) = 25.150% kept QG2 THR 26 - QD2 LEU 115 10.000% * 1.7843% (0.33 1.0 1.00 1.28 0.02) = 1.784% kept QB ALA 120 - QD2 LEU 115 10.000% * 1.1993% (0.84 1.0 1.00 0.34 0.02) = 1.199% kept T HB3 LEU 40 - QD2 LEU 115 10.000% * 0.8076% (0.96 1.0 10.00 0.02 0.02) = 0.808% T HG LEU 40 - QD2 LEU 115 10.000% * 0.2515% (0.30 1.0 10.00 0.02 0.02) = 0.252% HB2 LYS+ 74 - QD2 LEU 115 10.000% * 0.0494% (0.59 1.0 1.00 0.02 0.02) = 0.049% HG LEU 67 - QD2 LEU 115 10.000% * 0.0335% (0.40 1.0 1.00 0.02 0.02) = 0.033% HG2 LYS+ 65 - QD2 LEU 115 10.000% * 0.0227% (0.27 1.0 1.00 0.02 1.52) = 0.023% HD2 LYS+ 121 - QD2 LEU 115 10.000% * 0.0181% (0.21 1.0 1.00 0.02 0.11) = 0.018% Peak 1480 (0.43, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.964, support = 6.28, residual support = 170.4: * O T QD1 LEU 115 - QD2 LEU 115 50.000% * 97.7190% (0.97 10.0 10.00 6.41 174.33) = 97.719% kept QG1 VAL 75 - QD2 LEU 115 50.000% * 2.2810% (0.91 1.0 1.00 0.49 0.02) = 2.281% kept Peak 1481 (0.59, 0.59, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 115 - QD2 LEU 115 (0.93) kept Peak 1482 (4.01, 4.01, 60.31 ppm): 1 diagonal assignment: * HA GLN 116 - HA GLN 116 (1.00) kept Peak 1483 (2.37, 4.01, 60.31 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 4.45, residual support = 87.5: * O T HB2 GLN 116 - HA GLN 116 16.667% * 98.0260% (1.00 10.0 10.00 4.54 89.23) = 98.026% kept T HB2 GLU- 100 - HA GLN 116 16.667% * 0.9609% (0.98 1.0 10.00 0.02 0.02) = 0.961% HB3 PHE 97 - HA GLN 116 16.667% * 0.5334% (0.97 1.0 1.00 0.11 0.02) = 0.533% HB2 PRO 58 - HA GLN 116 16.667% * 0.2417% (0.57 1.0 1.00 0.09 0.02) = 0.242% T QG GLN 32 - HA GLN 116 16.667% * 0.1940% (0.20 1.0 10.00 0.02 0.02) = 0.194% QG GLU- 79 - HA GLN 116 16.667% * 0.0439% (0.45 1.0 1.00 0.02 0.02) = 0.044% Peak 1484 (2.54, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 4.12, residual support = 87.6: * O T HG2 GLN 116 - HA GLN 116 33.333% * 98.1863% (1.00 10.0 10.00 4.20 89.23) = 98.186% kept HB3 PHE 95 - HA GLN 116 33.333% * 1.3175% (0.99 1.0 1.00 0.27 0.02) = 1.318% kept HG2 GLU- 25 - HA GLN 116 33.333% * 0.4962% (0.28 1.0 1.00 0.36 0.02) = 0.496% Peak 1485 (4.01, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.981, support = 4.45, residual support = 87.6: * O T HA GLN 116 - HB2 GLN 116 11.111% * 98.1197% (1.00 10.0 10.00 4.54 89.23) = 98.120% kept T HA LYS+ 33 - HB2 GLN 116 11.111% * 0.8511% (0.87 1.0 10.00 0.02 0.02) = 0.851% T HA GLU- 29 - HB2 GLN 116 11.111% * 0.7125% (0.73 1.0 10.00 0.02 0.02) = 0.712% HA VAL 70 - HB2 GLN 116 11.111% * 0.0981% (1.00 1.0 1.00 0.02 0.02) = 0.098% HA VAL 18 - HB2 GLN 116 11.111% * 0.0674% (0.69 1.0 1.00 0.02 0.02) = 0.067% HB2 SER 82 - HB2 GLN 116 11.111% * 0.0595% (0.61 1.0 1.00 0.02 0.02) = 0.060% HB2 SER 37 - HB2 GLN 116 11.111% * 0.0478% (0.49 1.0 1.00 0.02 0.02) = 0.048% HA SER 48 - HB2 GLN 116 11.111% * 0.0245% (0.25 1.0 1.00 0.02 0.02) = 0.024% HA1 GLY 16 - HB2 GLN 116 11.111% * 0.0194% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 1486 (2.37, 2.37, 29.51 ppm): 1 diagonal assignment: * HB2 GLN 116 - HB2 GLN 116 (1.00) kept Peak 1487 (2.54, 2.37, 29.51 ppm): 3 chemical-shift based assignments, quality = 0.993, support = 4.44, residual support = 86.7: * O T HG2 GLN 116 - HB2 GLN 116 33.333% * 97.1984% (1.00 10.0 10.00 4.56 89.23) = 97.198% kept HB3 PHE 95 - HB2 GLN 116 33.333% * 2.1209% (0.99 1.0 1.00 0.44 0.02) = 2.121% kept HG2 GLU- 25 - HB2 GLN 116 33.333% * 0.6808% (0.28 1.0 1.00 0.50 0.02) = 0.681% Peak 1488 (4.01, 2.54, 34.75 ppm): 9 chemical-shift based assignments, quality = 0.995, support = 4.18, residual support = 88.8: * O T HA GLN 116 - HG2 GLN 116 11.111% * 99.5202% (1.00 10.0 10.00 4.20 89.23) = 99.520% kept HA VAL 70 - HG2 GLN 116 11.111% * 0.0995% (1.00 1.0 1.00 0.02 0.02) = 0.100% HA LYS+ 33 - HG2 GLN 116 11.111% * 0.0863% (0.87 1.0 1.00 0.02 0.02) = 0.086% HA GLU- 29 - HG2 GLN 116 11.111% * 0.0723% (0.73 1.0 1.00 0.02 0.02) = 0.072% HA VAL 18 - HG2 GLN 116 11.111% * 0.0684% (0.69 1.0 1.00 0.02 0.02) = 0.068% HB2 SER 82 - HG2 GLN 116 11.111% * 0.0604% (0.61 1.0 1.00 0.02 0.02) = 0.060% HB2 SER 37 - HG2 GLN 116 11.111% * 0.0484% (0.49 1.0 1.00 0.02 0.02) = 0.048% HA SER 48 - HG2 GLN 116 11.111% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.025% HA1 GLY 16 - HG2 GLN 116 11.111% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 1489 (2.37, 2.54, 34.75 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 4.41, residual support = 85.9: * O T HB2 GLN 116 - HG2 GLN 116 16.667% * 96.2524% (1.00 10.0 10.00 4.56 89.23) = 96.252% kept HB2 GLU- 100 - HG2 GLN 116 16.667% * 3.5380% (0.98 1.0 1.00 0.75 0.02) = 3.538% kept HB3 PHE 97 - HG2 GLN 116 16.667% * 0.0929% (0.97 1.0 1.00 0.02 0.02) = 0.093% HB2 PRO 58 - HG2 GLN 116 16.667% * 0.0545% (0.57 1.0 1.00 0.02 0.02) = 0.054% QG GLU- 79 - HG2 GLN 116 16.667% * 0.0432% (0.45 1.0 1.00 0.02 0.02) = 0.043% QG GLN 32 - HG2 GLN 116 16.667% * 0.0190% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 1490 (2.54, 2.54, 34.75 ppm): 1 diagonal assignment: * HG2 GLN 116 - HG2 GLN 116 (1.00) kept Peak 1491 (4.24, 4.24, 61.69 ppm): 1 diagonal assignment: * HA SER 117 - HA SER 117 (1.00) kept Peak 1492 (3.93, 4.24, 61.69 ppm): 9 chemical-shift based assignments, quality = 0.964, support = 1.25, residual support = 13.0: * O T QB SER 117 - HA SER 117 11.111% * 93.7404% (1.00 10.0 10.00 1.28 13.81) = 93.740% kept HA ALA 120 - HA SER 117 11.111% * 2.7536% (0.41 1.0 1.00 1.43 1.99) = 2.754% kept HA LYS+ 121 - HA SER 117 11.111% * 1.7713% (0.84 1.0 1.00 0.45 0.02) = 1.771% kept T HA2 GLY 51 - HA SER 117 11.111% * 0.8407% (0.90 1.0 10.00 0.02 0.02) = 0.841% T QB SER 48 - HA SER 117 11.111% * 0.6064% (0.65 1.0 10.00 0.02 0.02) = 0.606% T QB SER 85 - HA SER 117 11.111% * 0.1446% (0.15 1.0 10.00 0.02 0.02) = 0.145% HB THR 94 - HA SER 117 11.111% * 0.0716% (0.76 1.0 1.00 0.02 0.02) = 0.072% HA PHE 60 - HA SER 117 11.111% * 0.0569% (0.61 1.0 1.00 0.02 0.02) = 0.057% HA2 GLY 16 - HA SER 117 11.111% * 0.0145% (0.15 1.0 1.00 0.02 0.02) = 0.014% Peak 1493 (4.24, 3.93, 63.04 ppm): 15 chemical-shift based assignments, quality = 0.986, support = 1.26, residual support = 13.5: * O T HA SER 117 - QB SER 117 6.667% * 97.9143% (1.00 10.0 10.00 1.28 13.81) = 97.914% kept HA ASP- 62 - QB SER 117 6.667% * 1.2804% (0.57 1.0 1.00 0.46 0.02) = 1.280% kept T HA SER 117 - QB SER 48 6.667% * 0.2546% (0.26 1.0 10.00 0.02 0.02) = 0.255% T HA1 GLY 51 - QB SER 117 6.667% * 0.1511% (0.15 1.0 10.00 0.02 0.02) = 0.151% T HA SER 117 - QB SER 85 6.667% * 0.1511% (0.15 1.0 10.00 0.02 0.02) = 0.151% HB THR 26 - QB SER 117 6.667% * 0.0784% (0.80 1.0 1.00 0.02 0.02) = 0.078% T HA1 GLY 51 - QB SER 48 6.667% * 0.0393% (0.04 1.0 10.00 0.02 0.02) = 0.039% HA ALA 57 - QB SER 117 6.667% * 0.0367% (0.38 1.0 1.00 0.02 0.02) = 0.037% T HA1 GLY 51 - QB SER 85 6.667% * 0.0233% (0.02 1.0 10.00 0.02 0.02) = 0.023% HB THR 26 - QB SER 48 6.667% * 0.0204% (0.21 1.0 1.00 0.02 0.02) = 0.020% HA ASP- 62 - QB SER 48 6.667% * 0.0144% (0.15 1.0 1.00 0.02 0.02) = 0.014% HB THR 26 - QB SER 85 6.667% * 0.0121% (0.12 1.0 1.00 0.02 0.35) = 0.012% HA ALA 57 - QB SER 48 6.667% * 0.0096% (0.10 1.0 1.00 0.02 0.02) = 0.010% HA ASP- 62 - QB SER 85 6.667% * 0.0086% (0.09 1.0 1.00 0.02 0.02) = 0.009% HA ALA 57 - QB SER 85 6.667% * 0.0057% (0.06 1.0 1.00 0.02 0.02) = 0.006% Peak 1494 (3.93, 3.93, 63.04 ppm): 3 diagonal assignments: * QB SER 117 - QB SER 117 (1.00) kept QB SER 48 - QB SER 48 (0.17) kept QB SER 85 - QB SER 85 (0.02) kept Peak 1497 (3.69, 3.69, 66.88 ppm): 1 diagonal assignment: * HA ILE 119 - HA ILE 119 (1.00) kept Peak 1498 (2.03, 3.69, 66.88 ppm): 12 chemical-shift based assignments, quality = 0.866, support = 6.48, residual support = 198.2: * O T HB ILE 119 - HA ILE 119 8.333% * 94.3882% (0.87 10.0 10.00 6.83 209.90) = 94.388% kept HG3 GLN 30 - HA ILE 119 8.333% * 2.6574% (1.00 1.0 1.00 0.49 0.88) = 2.657% kept HB2 GLN 30 - HA ILE 119 8.333% * 2.4350% (0.87 1.0 1.00 0.52 0.88) = 2.435% kept HB3 GLU- 100 - HA ILE 119 8.333% * 0.1004% (0.92 1.0 1.00 0.02 0.02) = 0.100% HB3 PRO 68 - HA ILE 119 8.333% * 0.0871% (0.80 1.0 1.00 0.02 0.02) = 0.087% HB VAL 108 - HA ILE 119 8.333% * 0.0704% (0.65 1.0 1.00 0.02 0.02) = 0.070% HB2 ARG+ 54 - HA ILE 119 8.333% * 0.0616% (0.57 1.0 1.00 0.02 0.02) = 0.062% HB2 LYS+ 111 - HA ILE 119 8.333% * 0.0530% (0.49 1.0 1.00 0.02 0.02) = 0.053% HB2 GLN 17 - HA ILE 119 8.333% * 0.0447% (0.41 1.0 1.00 0.02 0.26) = 0.045% QB GLU- 15 - HA ILE 119 8.333% * 0.0447% (0.41 1.0 1.00 0.02 0.02) = 0.045% HB2 PRO 93 - HA ILE 119 8.333% * 0.0303% (0.28 1.0 1.00 0.02 0.02) = 0.030% HB3 GLU- 25 - HA ILE 119 8.333% * 0.0271% (0.25 1.0 1.00 0.02 0.02) = 0.027% Peak 1499 (0.96, 3.69, 66.88 ppm): 7 chemical-shift based assignments, quality = 0.99, support = 6.52, residual support = 204.9: * O T QG2 ILE 119 - HA ILE 119 14.286% * 97.6055% (1.00 10.0 10.00 6.68 209.90) = 97.605% kept QD2 LEU 71 - HA ILE 119 14.286% * 1.6031% (0.87 1.0 1.00 0.38 0.16) = 1.603% kept HG3 LYS+ 74 - HA ILE 119 14.286% * 0.6356% (0.38 1.0 1.00 0.35 0.02) = 0.636% QD1 ILE 103 - HA ILE 119 14.286% * 0.0923% (0.95 1.0 1.00 0.02 0.02) = 0.092% QG2 ILE 103 - HA ILE 119 14.286% * 0.0271% (0.28 1.0 1.00 0.02 0.02) = 0.027% QD1 LEU 67 - HA ILE 119 14.286% * 0.0193% (0.20 1.0 1.00 0.02 0.02) = 0.019% QD2 LEU 40 - HA ILE 119 14.286% * 0.0171% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 1500 (2.26, 3.69, 66.88 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 6.62, residual support = 202.9: * O T HG12 ILE 119 - HA ILE 119 9.091% * 96.6689% (1.00 10.0 10.00 6.83 209.90) = 96.669% kept QG GLN 90 - HA ILE 119 9.091% * 1.1730% (0.84 1.0 1.00 0.29 0.02) = 1.173% kept HB2 ASP- 105 - HA ILE 119 9.091% * 1.1189% (0.31 1.0 1.00 0.75 0.02) = 1.119% kept HB2 GLU- 29 - HA ILE 119 9.091% * 0.4460% (0.80 1.0 1.00 0.12 0.02) = 0.446% QG GLU- 14 - HA ILE 119 9.091% * 0.3097% (0.69 1.0 1.00 0.09 0.02) = 0.310% HB3 PHE 72 - HA ILE 119 9.091% * 0.0739% (0.76 1.0 1.00 0.02 3.04) = 0.074% HG3 MET 92 - HA ILE 119 9.091% * 0.0664% (0.69 1.0 1.00 0.02 0.02) = 0.066% HB2 ASP- 44 - HA ILE 119 9.091% * 0.0625% (0.65 1.0 1.00 0.02 0.02) = 0.063% QG GLU- 15 - HA ILE 119 9.091% * 0.0509% (0.53 1.0 1.00 0.02 0.02) = 0.051% QB MET 11 - HA ILE 119 9.091% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB3 ASP- 76 - HA ILE 119 9.091% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1501 (1.12, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 0.947, support = 6.16, residual support = 194.2: * O T HG13 ILE 119 - HA ILE 119 12.500% * 92.4336% (1.00 10.0 10.00 6.55 209.90) = 92.434% kept HG2 LYS+ 121 - HA ILE 119 12.500% * 3.7456% (0.31 1.0 1.00 2.63 3.77) = 3.746% kept HD3 LYS+ 112 - HA ILE 119 12.500% * 1.2981% (0.53 1.0 1.00 0.53 0.02) = 1.298% kept QG1 VAL 24 - HA ILE 119 12.500% * 1.0173% (0.41 1.0 1.00 0.54 0.02) = 1.017% kept QB ALA 20 - HA ILE 119 12.500% * 0.9455% (0.69 1.0 1.00 0.30 0.02) = 0.946% HB3 LEU 31 - HA ILE 119 12.500% * 0.5313% (1.00 1.0 1.00 0.12 0.02) = 0.531% QG1 VAL 107 - HA ILE 119 12.500% * 0.0143% (0.15 1.0 1.00 0.02 0.02) = 0.014% QG2 VAL 107 - HA ILE 119 12.500% * 0.0143% (0.15 1.0 1.00 0.02 0.02) = 0.014% Peak 1502 (1.02, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.932, support = 5.48, residual support = 192.9: * T QD1 ILE 119 - HA ILE 119 25.000% * 91.8840% (0.97 10.00 5.94 209.90) = 91.884% kept T HB VAL 75 - HA ILE 119 25.000% * 7.9929% (0.57 10.00 0.30 0.02) = 7.993% kept HB2 LEU 104 - HA ILE 119 25.000% * 0.0691% (0.73 1.00 0.02 1.00) = 0.069% QG2 VAL 108 - HA ILE 119 25.000% * 0.0539% (0.57 1.00 0.02 0.02) = 0.054% Peak 1503 (3.69, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.851, support = 6.08, residual support = 133.7: * O T HA ILE 119 - HB ILE 119 16.667% * 50.8167% (0.87 10.0 10.00 6.83 209.90) = 50.817% kept T HA THR 118 - HB ILE 119 16.667% * 49.0416% (0.84 1.0 10.00 5.31 55.05) = 49.042% kept HB2 TRP 49 - HB ILE 119 16.667% * 0.0504% (0.86 1.0 1.00 0.02 0.38) = 0.050% HA ALA 84 - HB ILE 119 16.667% * 0.0456% (0.78 1.0 1.00 0.02 0.02) = 0.046% HA2 GLY 109 - HB ILE 119 16.667% * 0.0369% (0.63 1.0 1.00 0.02 0.02) = 0.037% HA VAL 75 - HB ILE 119 16.667% * 0.0089% (0.15 1.0 1.00 0.02 0.02) = 0.009% Peak 1504 (2.03, 2.03, 38.31 ppm): 1 diagonal assignment: * HB ILE 119 - HB ILE 119 (0.75) kept Peak 1505 (0.96, 2.03, 38.31 ppm): 7 chemical-shift based assignments, quality = 0.857, support = 6.3, residual support = 202.4: * O T QG2 ILE 119 - HB ILE 119 14.286% * 96.4301% (0.87 10.0 10.00 6.51 209.90) = 96.430% kept QD2 LEU 71 - HB ILE 119 14.286% * 2.7095% (0.75 1.0 1.00 0.65 0.16) = 2.710% kept HG3 LYS+ 74 - HB ILE 119 14.286% * 0.7064% (0.33 1.0 1.00 0.39 0.02) = 0.706% QD1 ILE 103 - HB ILE 119 14.286% * 0.0912% (0.82 1.0 1.00 0.02 0.02) = 0.091% QG2 ILE 103 - HB ILE 119 14.286% * 0.0268% (0.24 1.0 1.00 0.02 0.02) = 0.027% QD1 LEU 67 - HB ILE 119 14.286% * 0.0191% (0.17 1.0 1.00 0.02 0.02) = 0.019% QD2 LEU 40 - HB ILE 119 14.286% * 0.0169% (0.15 1.0 1.00 0.02 0.02) = 0.017% Peak 1506 (2.26, 2.03, 38.31 ppm): 11 chemical-shift based assignments, quality = 0.854, support = 6.36, residual support = 204.4: * O T HG12 ILE 119 - HB ILE 119 9.091% * 97.3954% (0.87 10.0 10.00 6.52 209.90) = 97.395% kept QG GLN 90 - HB ILE 119 9.091% * 1.3294% (0.72 1.0 1.00 0.33 0.02) = 1.329% kept QG GLU- 14 - HB ILE 119 9.091% * 0.8815% (0.60 1.0 1.00 0.26 0.02) = 0.881% HB2 GLU- 29 - HB ILE 119 9.091% * 0.0780% (0.69 1.0 1.00 0.02 0.02) = 0.078% HB3 PHE 72 - HB ILE 119 9.091% * 0.0744% (0.66 1.0 1.00 0.02 3.04) = 0.074% HG3 MET 92 - HB ILE 119 9.091% * 0.0669% (0.60 1.0 1.00 0.02 0.02) = 0.067% HB2 ASP- 44 - HB ILE 119 9.091% * 0.0630% (0.56 1.0 1.00 0.02 0.02) = 0.063% QG GLU- 15 - HB ILE 119 9.091% * 0.0512% (0.46 1.0 1.00 0.02 0.02) = 0.051% HB2 ASP- 105 - HB ILE 119 9.091% * 0.0301% (0.27 1.0 1.00 0.02 0.02) = 0.030% QB MET 11 - HB ILE 119 9.091% * 0.0150% (0.13 1.0 1.00 0.02 0.02) = 0.015% HB3 ASP- 76 - HB ILE 119 9.091% * 0.0150% (0.13 1.0 1.00 0.02 0.02) = 0.015% Peak 1507 (1.12, 2.03, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.81, support = 5.63, residual support = 190.3: * O T HG13 ILE 119 - HB ILE 119 12.500% * 90.6724% (0.87 10.0 10.00 6.14 209.90) = 90.672% kept T QG1 VAL 107 - HB ILE 119 12.500% * 5.7518% (0.13 1.0 10.00 0.82 0.02) = 5.752% kept HD3 LYS+ 112 - HB ILE 119 12.500% * 1.2600% (0.46 1.0 1.00 0.53 0.02) = 1.260% kept QB ALA 20 - HB ILE 119 12.500% * 1.0434% (0.60 1.0 1.00 0.34 0.02) = 1.043% kept QG1 VAL 24 - HB ILE 119 12.500% * 1.0140% (0.36 1.0 1.00 0.54 0.02) = 1.014% kept T QG2 VAL 107 - HB ILE 119 12.500% * 0.1399% (0.13 1.0 10.00 0.02 0.02) = 0.140% HB3 LEU 31 - HB ILE 119 12.500% * 0.0905% (0.87 1.0 1.00 0.02 0.02) = 0.090% HG2 LYS+ 121 - HB ILE 119 12.500% * 0.0280% (0.27 1.0 1.00 0.02 3.77) = 0.028% Peak 1508 (1.02, 2.03, 38.31 ppm): 4 chemical-shift based assignments, quality = 0.831, support = 5.82, residual support = 208.4: * O T QD1 ILE 119 - HB ILE 119 25.000% * 99.2846% (0.84 10.0 10.00 5.86 209.90) = 99.285% kept T QG2 VAL 108 - HB ILE 119 25.000% * 0.5824% (0.49 1.0 10.00 0.02 0.02) = 0.582% HB2 LEU 104 - HB ILE 119 25.000% * 0.0747% (0.63 1.0 1.00 0.02 1.00) = 0.075% HB VAL 75 - HB ILE 119 25.000% * 0.0582% (0.49 1.0 1.00 0.02 0.02) = 0.058% Peak 1509 (3.69, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 0.99, support = 6.46, residual support = 175.8: * O T HA ILE 119 - QG2 ILE 119 16.667% * 78.0647% (1.00 10.0 10.00 6.68 209.90) = 78.065% kept HA THR 118 - QG2 ILE 119 16.667% * 21.7175% (0.97 1.0 1.00 5.77 55.05) = 21.718% kept HB2 TRP 49 - QG2 ILE 119 16.667% * 0.0774% (0.99 1.0 1.00 0.02 0.38) = 0.077% HA ALA 84 - QG2 ILE 119 16.667% * 0.0700% (0.90 1.0 1.00 0.02 0.02) = 0.070% HA2 GLY 109 - QG2 ILE 119 16.667% * 0.0567% (0.73 1.0 1.00 0.02 0.02) = 0.057% HA VAL 75 - QG2 ILE 119 16.667% * 0.0137% (0.18 1.0 1.00 0.02 0.02) = 0.014% Peak 1510 (2.03, 0.96, 17.56 ppm): 12 chemical-shift based assignments, quality = 0.862, support = 6.39, residual support = 205.9: * O T HB ILE 119 - QG2 ILE 119 8.333% * 98.0746% (0.87 10.0 10.00 6.51 209.90) = 98.075% kept HB2 GLN 30 - QG2 ILE 119 8.333% * 1.2727% (0.87 1.0 1.00 0.26 0.88) = 1.273% kept HG3 GLN 30 - QG2 ILE 119 8.333% * 0.1131% (1.00 1.0 1.00 0.02 0.88) = 0.113% HB3 GLU- 100 - QG2 ILE 119 8.333% * 0.1044% (0.92 1.0 1.00 0.02 0.02) = 0.104% HB3 PRO 68 - QG2 ILE 119 8.333% * 0.0905% (0.80 1.0 1.00 0.02 0.02) = 0.091% HB VAL 108 - QG2 ILE 119 8.333% * 0.0731% (0.65 1.0 1.00 0.02 0.02) = 0.073% HB2 ARG+ 54 - QG2 ILE 119 8.333% * 0.0640% (0.57 1.0 1.00 0.02 0.02) = 0.064% HB2 LYS+ 111 - QG2 ILE 119 8.333% * 0.0550% (0.49 1.0 1.00 0.02 0.02) = 0.055% HB2 GLN 17 - QG2 ILE 119 8.333% * 0.0465% (0.41 1.0 1.00 0.02 0.26) = 0.046% QB GLU- 15 - QG2 ILE 119 8.333% * 0.0465% (0.41 1.0 1.00 0.02 0.02) = 0.046% HB2 PRO 93 - QG2 ILE 119 8.333% * 0.0314% (0.28 1.0 1.00 0.02 0.02) = 0.031% HB3 GLU- 25 - QG2 ILE 119 8.333% * 0.0282% (0.25 1.0 1.00 0.02 0.02) = 0.028% Peak 1511 (0.96, 0.96, 17.56 ppm): 1 diagonal assignment: * QG2 ILE 119 - QG2 ILE 119 (1.00) kept Peak 1512 (2.26, 0.96, 17.56 ppm): 11 chemical-shift based assignments, quality = 0.993, support = 5.96, residual support = 205.6: * O T HG12 ILE 119 - QG2 ILE 119 9.091% * 97.9619% (1.00 10.0 10.00 6.08 209.90) = 97.962% kept QG GLN 90 - QG2 ILE 119 9.091% * 1.5748% (0.84 1.0 1.00 0.38 0.02) = 1.575% kept HB2 GLU- 29 - QG2 ILE 119 9.091% * 0.0784% (0.80 1.0 1.00 0.02 0.02) = 0.078% HB3 PHE 72 - QG2 ILE 119 9.091% * 0.0749% (0.76 1.0 1.00 0.02 3.04) = 0.075% QG GLU- 14 - QG2 ILE 119 9.091% * 0.0673% (0.69 1.0 1.00 0.02 0.02) = 0.067% HG3 MET 92 - QG2 ILE 119 9.091% * 0.0673% (0.69 1.0 1.00 0.02 0.02) = 0.067% HB2 ASP- 44 - QG2 ILE 119 9.091% * 0.0634% (0.65 1.0 1.00 0.02 0.02) = 0.063% QG GLU- 15 - QG2 ILE 119 9.091% * 0.0515% (0.53 1.0 1.00 0.02 0.02) = 0.052% HB2 ASP- 105 - QG2 ILE 119 9.091% * 0.0302% (0.31 1.0 1.00 0.02 0.02) = 0.030% QB MET 11 - QG2 ILE 119 9.091% * 0.0151% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB3 ASP- 76 - QG2 ILE 119 9.091% * 0.0151% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1513 (1.12, 0.96, 17.56 ppm): 8 chemical-shift based assignments, quality = 0.983, support = 5.9, residual support = 206.3: * O T HG13 ILE 119 - QG2 ILE 119 12.500% * 98.2983% (1.00 10.0 10.00 6.00 209.90) = 98.298% kept HD3 LYS+ 112 - QG2 ILE 119 12.500% * 0.8395% (0.53 1.0 1.00 0.32 0.02) = 0.839% QB ALA 20 - QG2 ILE 119 12.500% * 0.6631% (0.69 1.0 1.00 0.20 0.02) = 0.663% HB3 LEU 31 - QG2 ILE 119 12.500% * 0.0981% (1.00 1.0 1.00 0.02 0.02) = 0.098% QG1 VAL 24 - QG2 ILE 119 12.500% * 0.0404% (0.41 1.0 1.00 0.02 0.02) = 0.040% HG2 LYS+ 121 - QG2 ILE 119 12.500% * 0.0303% (0.31 1.0 1.00 0.02 3.77) = 0.030% QG1 VAL 107 - QG2 ILE 119 12.500% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015% QG2 VAL 107 - QG2 ILE 119 12.500% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1514 (1.02, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.963, support = 5.34, residual support = 209.5: * T QD1 ILE 119 - QG2 ILE 119 25.000% * 99.8078% (0.97 10.00 5.35 209.90) = 99.808% kept HB2 LEU 104 - QG2 ILE 119 25.000% * 0.0751% (0.73 1.00 0.02 1.00) = 0.075% HB VAL 75 - QG2 ILE 119 25.000% * 0.0586% (0.57 1.00 0.02 0.02) = 0.059% QG2 VAL 108 - QG2 ILE 119 25.000% * 0.0586% (0.57 1.00 0.02 0.02) = 0.059% Peak 1515 (3.69, 2.26, 30.83 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.43, residual support = 133.4: * O T HA ILE 119 - HG12 ILE 119 16.667% * 50.7215% (1.00 10.0 10.00 6.83 209.90) = 50.721% kept T HA THR 118 - HG12 ILE 119 16.667% * 48.9497% (0.97 1.0 10.00 6.05 55.05) = 48.950% kept HA ALA 84 - HG12 ILE 119 16.667% * 0.2328% (0.90 1.0 1.00 0.10 0.02) = 0.233% HB2 TRP 49 - HG12 ILE 119 16.667% * 0.0503% (0.99 1.0 1.00 0.02 0.38) = 0.050% HA2 GLY 109 - HG12 ILE 119 16.667% * 0.0368% (0.73 1.0 1.00 0.02 0.02) = 0.037% HA VAL 75 - HG12 ILE 119 16.667% * 0.0089% (0.18 1.0 1.00 0.02 0.02) = 0.009% Peak 1516 (2.03, 2.26, 30.83 ppm): 12 chemical-shift based assignments, quality = 0.861, support = 6.25, residual support = 200.9: * O T HB ILE 119 - HG12 ILE 119 8.333% * 95.6800% (0.87 10.0 10.00 6.52 209.90) = 95.680% kept HG3 GLN 30 - HG12 ILE 119 8.333% * 2.1610% (1.00 1.0 1.00 0.39 0.88) = 2.161% kept HB2 GLN 30 - HG12 ILE 119 8.333% * 1.0705% (0.87 1.0 1.00 0.22 0.88) = 1.070% kept T HB2 ARG+ 54 - HG12 ILE 119 8.333% * 0.6245% (0.57 1.0 10.00 0.02 0.02) = 0.624% HB3 GLU- 100 - HG12 ILE 119 8.333% * 0.1018% (0.92 1.0 1.00 0.02 0.02) = 0.102% HB3 PRO 68 - HG12 ILE 119 8.333% * 0.0883% (0.80 1.0 1.00 0.02 0.02) = 0.088% HB VAL 108 - HG12 ILE 119 8.333% * 0.0714% (0.65 1.0 1.00 0.02 0.02) = 0.071% HB2 LYS+ 111 - HG12 ILE 119 8.333% * 0.0537% (0.49 1.0 1.00 0.02 0.02) = 0.054% HB2 GLN 17 - HG12 ILE 119 8.333% * 0.0453% (0.41 1.0 1.00 0.02 0.26) = 0.045% QB GLU- 15 - HG12 ILE 119 8.333% * 0.0453% (0.41 1.0 1.00 0.02 0.02) = 0.045% HB2 PRO 93 - HG12 ILE 119 8.333% * 0.0307% (0.28 1.0 1.00 0.02 0.02) = 0.031% HB3 GLU- 25 - HG12 ILE 119 8.333% * 0.0275% (0.25 1.0 1.00 0.02 0.02) = 0.028% Peak 1517 (0.96, 2.26, 30.83 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 5.94, residual support = 204.9: * O T QG2 ILE 119 - HG12 ILE 119 14.286% * 97.6177% (1.00 10.0 10.00 6.08 209.90) = 97.618% kept QD2 LEU 71 - HG12 ILE 119 14.286% * 1.7353% (0.87 1.0 1.00 0.41 0.16) = 1.735% kept QD1 ILE 103 - HG12 ILE 119 14.286% * 0.5468% (0.95 1.0 1.00 0.12 0.02) = 0.547% HG3 LYS+ 74 - HG12 ILE 119 14.286% * 0.0366% (0.38 1.0 1.00 0.02 0.02) = 0.037% QG2 ILE 103 - HG12 ILE 119 14.286% * 0.0271% (0.28 1.0 1.00 0.02 0.02) = 0.027% QD1 LEU 67 - HG12 ILE 119 14.286% * 0.0193% (0.20 1.0 1.00 0.02 0.02) = 0.019% QD2 LEU 40 - HG12 ILE 119 14.286% * 0.0171% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 1518 (2.26, 2.26, 30.83 ppm): 1 diagonal assignment: * HG12 ILE 119 - HG12 ILE 119 (1.00) kept Peak 1519 (1.12, 2.26, 30.83 ppm): 8 chemical-shift based assignments, quality = 0.972, support = 5.88, residual support = 197.7: * O T HG13 ILE 119 - HG12 ILE 119 12.500% * 94.1727% (1.00 10.0 10.00 6.21 209.90) = 94.173% kept QB ALA 20 - HG12 ILE 119 12.500% * 2.4971% (0.69 1.0 1.00 0.77 0.02) = 2.497% kept HD3 LYS+ 112 - HG12 ILE 119 12.500% * 1.5819% (0.53 1.0 1.00 0.64 0.02) = 1.582% kept QG1 VAL 24 - HG12 ILE 119 12.500% * 1.2559% (0.41 1.0 1.00 0.65 0.02) = 1.256% kept HB3 LEU 31 - HG12 ILE 119 12.500% * 0.4343% (1.00 1.0 1.00 0.09 0.02) = 0.434% HG2 LYS+ 121 - HG12 ILE 119 12.500% * 0.0291% (0.31 1.0 1.00 0.02 3.77) = 0.029% QG1 VAL 107 - HG12 ILE 119 12.500% * 0.0145% (0.15 1.0 1.00 0.02 0.02) = 0.015% QG2 VAL 107 - HG12 ILE 119 12.500% * 0.0145% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1520 (1.02, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.96, support = 5.59, residual support = 206.4: * O T QD1 ILE 119 - HG12 ILE 119 25.000% * 98.3246% (0.97 10.0 10.00 5.68 209.90) = 98.325% kept HB2 LEU 104 - HG12 ILE 119 25.000% * 1.5600% (0.73 1.0 1.00 0.42 1.00) = 1.560% kept HB VAL 75 - HG12 ILE 119 25.000% * 0.0577% (0.57 1.0 1.00 0.02 0.02) = 0.058% QG2 VAL 108 - HG12 ILE 119 25.000% * 0.0577% (0.57 1.0 1.00 0.02 0.02) = 0.058% Peak 1521 (3.69, 1.12, 30.83 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 6.35, residual support = 133.2: * O T HA ILE 119 - HG13 ILE 119 16.667% * 50.6335% (1.00 10.0 10.00 6.55 209.90) = 50.633% kept T HA THR 118 - HG13 ILE 119 16.667% * 48.8648% (0.97 1.0 10.00 6.20 55.05) = 48.865% kept HB2 TRP 49 - HG13 ILE 119 16.667% * 0.2381% (0.99 1.0 1.00 0.09 0.38) = 0.238% HA ALA 84 - HG13 ILE 119 16.667% * 0.2180% (0.90 1.0 1.00 0.10 0.02) = 0.218% HA2 GLY 109 - HG13 ILE 119 16.667% * 0.0368% (0.73 1.0 1.00 0.02 0.02) = 0.037% HA VAL 75 - HG13 ILE 119 16.667% * 0.0089% (0.18 1.0 1.00 0.02 0.02) = 0.009% Peak 1522 (2.03, 1.12, 30.83 ppm): 12 chemical-shift based assignments, quality = 0.866, support = 5.9, residual support = 201.0: * O T HB ILE 119 - HG13 ILE 119 8.333% * 95.7604% (0.87 10.0 10.00 6.14 209.90) = 95.760% kept HG3 GLN 30 - HG13 ILE 119 8.333% * 2.5414% (1.00 1.0 1.00 0.46 0.88) = 2.541% kept HB2 GLN 30 - HG13 ILE 119 8.333% * 1.1713% (0.87 1.0 1.00 0.24 0.88) = 1.171% kept HB3 GLU- 100 - HG13 ILE 119 8.333% * 0.1019% (0.92 1.0 1.00 0.02 0.02) = 0.102% HB3 PRO 68 - HG13 ILE 119 8.333% * 0.0884% (0.80 1.0 1.00 0.02 0.02) = 0.088% HB VAL 108 - HG13 ILE 119 8.333% * 0.0714% (0.65 1.0 1.00 0.02 0.02) = 0.071% HB2 ARG+ 54 - HG13 ILE 119 8.333% * 0.0625% (0.57 1.0 1.00 0.02 0.02) = 0.063% HB2 LYS+ 111 - HG13 ILE 119 8.333% * 0.0537% (0.49 1.0 1.00 0.02 0.02) = 0.054% HB2 GLN 17 - HG13 ILE 119 8.333% * 0.0454% (0.41 1.0 1.00 0.02 0.26) = 0.045% QB GLU- 15 - HG13 ILE 119 8.333% * 0.0454% (0.41 1.0 1.00 0.02 0.02) = 0.045% HB2 PRO 93 - HG13 ILE 119 8.333% * 0.0307% (0.28 1.0 1.00 0.02 0.02) = 0.031% HB3 GLU- 25 - HG13 ILE 119 8.333% * 0.0275% (0.25 1.0 1.00 0.02 0.02) = 0.028% Peak 1523 (0.96, 1.12, 30.83 ppm): 7 chemical-shift based assignments, quality = 0.989, support = 5.78, residual support = 201.1: * O T QG2 ILE 119 - HG13 ILE 119 14.286% * 95.8251% (1.00 10.0 10.00 6.00 209.90) = 95.825% kept QD2 LEU 71 - HG13 ILE 119 14.286% * 3.5738% (0.87 1.0 1.00 0.86 0.16) = 3.574% kept QD1 ILE 103 - HG13 ILE 119 14.286% * 0.5027% (0.95 1.0 1.00 0.11 0.02) = 0.503% HG3 LYS+ 74 - HG13 ILE 119 14.286% * 0.0360% (0.38 1.0 1.00 0.02 0.02) = 0.036% QG2 ILE 103 - HG13 ILE 119 14.286% * 0.0266% (0.28 1.0 1.00 0.02 0.02) = 0.027% QD1 LEU 67 - HG13 ILE 119 14.286% * 0.0190% (0.20 1.0 1.00 0.02 0.02) = 0.019% QD2 LEU 40 - HG13 ILE 119 14.286% * 0.0168% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 1524 (2.26, 1.12, 30.83 ppm): 11 chemical-shift based assignments, quality = 0.988, support = 6.03, residual support = 203.7: * O T HG12 ILE 119 - HG13 ILE 119 9.091% * 97.0536% (1.00 10.0 10.00 6.21 209.90) = 97.054% kept QG GLN 90 - HG13 ILE 119 9.091% * 2.1431% (0.84 1.0 1.00 0.53 0.02) = 2.143% kept HB2 GLU- 29 - HG13 ILE 119 9.091% * 0.4221% (0.80 1.0 1.00 0.11 0.02) = 0.422% HB3 PHE 72 - HG13 ILE 119 9.091% * 0.0742% (0.76 1.0 1.00 0.02 3.04) = 0.074% QG GLU- 14 - HG13 ILE 119 9.091% * 0.0667% (0.69 1.0 1.00 0.02 0.02) = 0.067% HG3 MET 92 - HG13 ILE 119 9.091% * 0.0667% (0.69 1.0 1.00 0.02 0.02) = 0.067% HB2 ASP- 44 - HG13 ILE 119 9.091% * 0.0628% (0.65 1.0 1.00 0.02 0.02) = 0.063% QG GLU- 15 - HG13 ILE 119 9.091% * 0.0511% (0.53 1.0 1.00 0.02 0.02) = 0.051% HB2 ASP- 105 - HG13 ILE 119 9.091% * 0.0300% (0.31 1.0 1.00 0.02 0.02) = 0.030% QB MET 11 - HG13 ILE 119 9.091% * 0.0150% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB3 ASP- 76 - HG13 ILE 119 9.091% * 0.0150% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1525 (1.12, 1.12, 30.83 ppm): 1 diagonal assignment: * HG13 ILE 119 - HG13 ILE 119 (1.00) kept Peak 1526 (1.02, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.96, support = 5.42, residual support = 206.6: * O T QD1 ILE 119 - HG13 ILE 119 25.000% * 98.4221% (0.97 10.0 10.00 5.50 209.90) = 98.422% kept HB2 LEU 104 - HG13 ILE 119 25.000% * 1.4624% (0.73 1.0 1.00 0.39 1.00) = 1.462% kept HB VAL 75 - HG13 ILE 119 25.000% * 0.0577% (0.57 1.0 1.00 0.02 0.02) = 0.058% QG2 VAL 108 - HG13 ILE 119 25.000% * 0.0577% (0.57 1.0 1.00 0.02 0.02) = 0.058% Peak 1527 (3.69, 1.02, 16.06 ppm): 6 chemical-shift based assignments, quality = 0.951, support = 5.78, residual support = 176.8: * T HA ILE 119 - QD1 ILE 119 16.667% * 78.8980% (0.97 10.00 5.94 209.90) = 78.898% kept HA THR 118 - QD1 ILE 119 16.667% * 20.3775% (0.93 1.00 5.35 55.05) = 20.378% kept HA ALA 84 - QD1 ILE 119 16.667% * 0.4508% (0.87 1.00 0.13 0.02) = 0.451% T HA VAL 75 - QD1 ILE 119 16.667% * 0.1382% (0.17 10.00 0.02 0.02) = 0.138% HB2 TRP 49 - QD1 ILE 119 16.667% * 0.0782% (0.96 1.00 0.02 0.38) = 0.078% HA2 GLY 109 - QD1 ILE 119 16.667% * 0.0573% (0.70 1.00 0.02 0.02) = 0.057% Peak 1528 (2.03, 1.02, 16.06 ppm): 12 chemical-shift based assignments, quality = 0.825, support = 5.78, residual support = 206.9: * O T HB ILE 119 - QD1 ILE 119 8.333% * 98.5836% (0.84 10.0 10.00 5.86 209.90) = 98.584% kept T HB VAL 108 - QD1 ILE 119 8.333% * 0.7352% (0.62 1.0 10.00 0.02 0.02) = 0.735% HG3 GLN 30 - QD1 ILE 119 8.333% * 0.1137% (0.97 1.0 1.00 0.02 0.88) = 0.114% HB3 GLU- 100 - QD1 ILE 119 8.333% * 0.1049% (0.89 1.0 1.00 0.02 0.02) = 0.105% HB2 GLN 30 - QD1 ILE 119 8.333% * 0.0986% (0.84 1.0 1.00 0.02 0.88) = 0.099% HB3 PRO 68 - QD1 ILE 119 8.333% * 0.0910% (0.77 1.0 1.00 0.02 0.02) = 0.091% HB2 ARG+ 54 - QD1 ILE 119 8.333% * 0.0643% (0.55 1.0 1.00 0.02 0.02) = 0.064% HB2 LYS+ 111 - QD1 ILE 119 8.333% * 0.0553% (0.47 1.0 1.00 0.02 0.02) = 0.055% HB2 GLN 17 - QD1 ILE 119 8.333% * 0.0467% (0.40 1.0 1.00 0.02 0.26) = 0.047% QB GLU- 15 - QD1 ILE 119 8.333% * 0.0467% (0.40 1.0 1.00 0.02 0.02) = 0.047% HB2 PRO 93 - QD1 ILE 119 8.333% * 0.0316% (0.27 1.0 1.00 0.02 0.02) = 0.032% HB3 GLU- 25 - QD1 ILE 119 8.333% * 0.0283% (0.24 1.0 1.00 0.02 0.02) = 0.028% Peak 1529 (0.96, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.947, support = 5.1, residual support = 198.7: * T QG2 ILE 119 - QD1 ILE 119 14.286% * 94.6396% (0.97 10.00 5.35 209.90) = 94.640% kept QD2 LEU 71 - QD1 ILE 119 14.286% * 4.0335% (0.84 1.00 0.98 0.16) = 4.034% kept QD1 ILE 103 - QD1 ILE 119 14.286% * 0.5452% (0.91 1.00 0.12 0.02) = 0.545% HG3 LYS+ 74 - QD1 ILE 119 14.286% * 0.3957% (0.36 1.00 0.22 0.02) = 0.396% QG2 ILE 103 - QD1 ILE 119 14.286% * 0.3508% (0.27 1.00 0.27 0.02) = 0.351% QD1 LEU 67 - QD1 ILE 119 14.286% * 0.0187% (0.19 1.00 0.02 0.02) = 0.019% QD2 LEU 40 - QD1 ILE 119 14.286% * 0.0166% (0.17 1.00 0.02 0.02) = 0.017% Peak 1530 (2.26, 1.02, 16.06 ppm): 11 chemical-shift based assignments, quality = 0.942, support = 5.34, residual support = 195.6: * O T HG12 ILE 119 - QD1 ILE 119 9.091% * 93.1507% (0.97 10.0 10.00 5.68 209.90) = 93.151% kept HB3 PHE 72 - QD1 ILE 119 9.091% * 4.1581% (0.74 1.0 1.00 1.17 3.04) = 4.158% kept QG GLN 90 - QD1 ILE 119 9.091% * 1.4745% (0.81 1.0 1.00 0.38 0.02) = 1.474% kept HB2 ASP- 105 - QD1 ILE 119 9.091% * 0.8761% (0.30 1.0 1.00 0.61 0.02) = 0.876% HB2 GLU- 29 - QD1 ILE 119 9.091% * 0.0746% (0.77 1.0 1.00 0.02 0.02) = 0.075% HG3 MET 92 - QD1 ILE 119 9.091% * 0.0640% (0.66 1.0 1.00 0.02 0.02) = 0.064% QG GLU- 14 - QD1 ILE 119 9.091% * 0.0640% (0.66 1.0 1.00 0.02 0.02) = 0.064% HB2 ASP- 44 - QD1 ILE 119 9.091% * 0.0603% (0.62 1.0 1.00 0.02 0.02) = 0.060% QG GLU- 15 - QD1 ILE 119 9.091% * 0.0490% (0.51 1.0 1.00 0.02 0.02) = 0.049% QB MET 11 - QD1 ILE 119 9.091% * 0.0144% (0.15 1.0 1.00 0.02 0.02) = 0.014% HB3 ASP- 76 - QD1 ILE 119 9.091% * 0.0144% (0.15 1.0 1.00 0.02 0.02) = 0.014% Peak 1531 (1.12, 1.02, 16.06 ppm): 8 chemical-shift based assignments, quality = 0.944, support = 5.29, residual support = 200.9: * O T HG13 ILE 119 - QD1 ILE 119 12.500% * 95.7256% (0.97 10.0 10.00 5.50 209.90) = 95.726% kept QB ALA 20 - QD1 ILE 119 12.500% * 2.1700% (0.66 1.0 1.00 0.66 0.02) = 2.170% kept HD3 LYS+ 112 - QD1 ILE 119 12.500% * 1.0816% (0.51 1.0 1.00 0.43 0.02) = 1.082% kept QG1 VAL 24 - QD1 ILE 119 12.500% * 0.8682% (0.40 1.0 1.00 0.44 0.02) = 0.868% HB3 LEU 31 - QD1 ILE 119 12.500% * 0.0955% (0.96 1.0 1.00 0.02 0.02) = 0.096% HG2 LYS+ 121 - QD1 ILE 119 12.500% * 0.0295% (0.30 1.0 1.00 0.02 3.77) = 0.030% QG1 VAL 107 - QD1 ILE 119 12.500% * 0.0148% (0.15 1.0 1.00 0.02 0.02) = 0.015% QG2 VAL 107 - QD1 ILE 119 12.500% * 0.0148% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1532 (1.02, 1.02, 16.06 ppm): 1 diagonal assignment: * QD1 ILE 119 - QD1 ILE 119 (0.93) kept Peak 1533 (3.95, 3.95, 55.35 ppm): 1 diagonal assignment: * HA ALA 120 - HA ALA 120 (1.00) kept Peak 1534 (1.48, 3.95, 55.35 ppm): 10 chemical-shift based assignments, quality = 0.83, support = 2.42, residual support = 9.91: * O T QB ALA 120 - HA ALA 120 10.000% * 85.5096% (0.95 10.0 10.00 2.19 10.57) = 85.510% kept T HD2 LYS+ 121 - HA ALA 120 10.000% * 13.9474% (0.15 1.0 10.00 3.91 6.30) = 13.947% kept T HG2 LYS+ 65 - HA ALA 120 10.000% * 0.1789% (0.20 1.0 10.00 0.02 0.02) = 0.179% HB3 LEU 40 - HA ALA 120 10.000% * 0.0902% (1.00 1.0 1.00 0.02 0.02) = 0.090% HG LEU 115 - HA ALA 120 10.000% * 0.0855% (0.95 1.0 1.00 0.02 0.02) = 0.086% HG LEU 67 - HA ALA 120 10.000% * 0.0476% (0.53 1.0 1.00 0.02 0.02) = 0.048% HB2 LYS+ 74 - HA ALA 120 10.000% * 0.0440% (0.49 1.0 1.00 0.02 0.02) = 0.044% HG LEU 40 - HA ALA 120 10.000% * 0.0372% (0.41 1.0 1.00 0.02 0.02) = 0.037% HB3 LEU 115 - HA ALA 120 10.000% * 0.0372% (0.41 1.0 1.00 0.02 0.02) = 0.037% QG2 THR 26 - HA ALA 120 10.000% * 0.0225% (0.25 1.0 1.00 0.02 0.02) = 0.023% Peak 1535 (3.95, 1.48, 18.41 ppm): 10 chemical-shift based assignments, quality = 0.904, support = 2.31, residual support = 9.85: * O T HA ALA 120 - QB ALA 120 10.000% * 85.9543% (0.95 10.0 10.00 2.19 10.57) = 85.954% kept HA LYS+ 121 - QB ALA 120 10.000% * 11.5607% (0.72 1.0 1.00 3.52 6.30) = 11.561% kept QB SER 117 - QB ALA 120 10.000% * 1.8052% (0.39 1.0 1.00 1.02 1.99) = 1.805% kept HA2 GLY 16 - QB ALA 120 10.000% * 0.3151% (0.79 1.0 1.00 0.09 0.02) = 0.315% QB SER 48 - QB ALA 120 10.000% * 0.0793% (0.87 1.0 1.00 0.02 0.02) = 0.079% QB SER 85 - QB ALA 120 10.000% * 0.0718% (0.79 1.0 1.00 0.02 0.02) = 0.072% HB THR 94 - QB ALA 120 10.000% * 0.0718% (0.79 1.0 1.00 0.02 0.02) = 0.072% HA LYS+ 65 - QB ALA 120 10.000% * 0.0657% (0.72 1.0 1.00 0.02 0.02) = 0.066% HA2 GLY 51 - QB ALA 120 10.000% * 0.0590% (0.65 1.0 1.00 0.02 0.02) = 0.059% HD2 PRO 52 - QB ALA 120 10.000% * 0.0170% (0.19 1.0 1.00 0.02 0.02) = 0.017% Peak 1536 (1.48, 1.48, 18.41 ppm): 1 diagonal assignment: * QB ALA 120 - QB ALA 120 (0.89) kept Peak 1537 (3.94, 3.94, 58.66 ppm): 2 diagonal assignments: * HA LYS+ 121 - HA LYS+ 121 (1.00) kept HA LYS+ 65 - HA LYS+ 65 (0.02) kept Peak 1538 (1.66, 3.94, 58.66 ppm): 20 chemical-shift based assignments, quality = 0.803, support = 6.47, residual support = 201.9: * O T HB2 LYS+ 121 - HA LYS+ 121 5.000% * 74.5631% (1.00 10.0 10.00 8.02 263.05) = 74.563% kept T HB2 LEU 123 - HA LYS+ 121 5.000% * 17.6417% (0.31 1.0 10.00 1.53 1.91) = 17.642% kept T QD LYS+ 65 - HA LYS+ 65 5.000% * 4.6696% (0.06 1.0 10.00 4.74 116.45) = 4.670% kept T HB2 LEU 123 - HA LYS+ 65 5.000% * 0.8097% (0.02 1.0 10.00 1.12 0.67) = 0.810% T QD LYS+ 65 - HA LYS+ 121 5.000% * 0.7440% (1.00 1.0 10.00 0.02 0.02) = 0.744% T QD LYS+ 38 - HA LYS+ 121 5.000% * 0.6687% (0.90 1.0 10.00 0.02 0.02) = 0.669% T QD LYS+ 102 - HA LYS+ 121 5.000% * 0.3923% (0.53 1.0 10.00 0.02 0.02) = 0.392% T HD3 LYS+ 111 - HA LYS+ 121 5.000% * 0.2073% (0.28 1.0 10.00 0.02 0.29) = 0.207% HB VAL 83 - HA LYS+ 121 5.000% * 0.0731% (0.98 1.0 1.00 0.02 0.02) = 0.073% T HB2 LYS+ 121 - HA LYS+ 65 5.000% * 0.0468% (0.06 1.0 10.00 0.02 0.02) = 0.047% HD2 LYS+ 74 - HA LYS+ 121 5.000% * 0.0452% (0.61 1.0 1.00 0.02 0.18) = 0.045% T QD LYS+ 38 - HA LYS+ 65 5.000% * 0.0420% (0.06 1.0 10.00 0.02 0.02) = 0.042% HG3 PRO 93 - HA LYS+ 121 5.000% * 0.0254% (0.34 1.0 1.00 0.02 0.02) = 0.025% T QD LYS+ 102 - HA LYS+ 65 5.000% * 0.0246% (0.03 1.0 10.00 0.02 0.02) = 0.025% QB ALA 57 - HA LYS+ 121 5.000% * 0.0230% (0.31 1.0 1.00 0.02 0.02) = 0.023% T HD3 LYS+ 111 - HA LYS+ 65 5.000% * 0.0130% (0.02 1.0 10.00 0.02 0.02) = 0.013% HB VAL 83 - HA LYS+ 65 5.000% * 0.0046% (0.06 1.0 1.00 0.02 0.02) = 0.005% HD2 LYS+ 74 - HA LYS+ 65 5.000% * 0.0028% (0.04 1.0 1.00 0.02 0.02) = 0.003% HG3 PRO 93 - HA LYS+ 65 5.000% * 0.0016% (0.02 1.0 1.00 0.02 3.74) = 0.002% QB ALA 57 - HA LYS+ 65 5.000% * 0.0014% (0.02 1.0 1.00 0.02 0.02) = 0.001% Peak 1539 (1.15, 3.94, 58.66 ppm): 12 chemical-shift based assignments, quality = 0.996, support = 6.79, residual support = 262.1: * O T HG2 LYS+ 121 - HA LYS+ 121 8.333% * 99.6412% (1.00 10.0 10.00 6.81 263.05) = 99.641% kept QG2 VAL 107 - HA LYS+ 121 8.333% * 0.0920% (0.92 1.0 1.00 0.02 0.02) = 0.092% QB ALA 20 - HA LYS+ 121 8.333% * 0.0798% (0.80 1.0 1.00 0.02 0.02) = 0.080% T HG2 LYS+ 121 - HA LYS+ 65 8.333% * 0.0625% (0.06 1.0 10.00 0.02 0.02) = 0.063% HG13 ILE 103 - HA LYS+ 121 8.333% * 0.0485% (0.49 1.0 1.00 0.02 0.02) = 0.049% HG13 ILE 119 - HA LYS+ 121 8.333% * 0.0308% (0.31 1.0 1.00 0.02 3.77) = 0.031% HB3 LEU 31 - HA LYS+ 121 8.333% * 0.0277% (0.28 1.0 1.00 0.02 0.02) = 0.028% QG2 VAL 107 - HA LYS+ 65 8.333% * 0.0058% (0.06 1.0 1.00 0.02 0.02) = 0.006% QB ALA 20 - HA LYS+ 65 8.333% * 0.0050% (0.05 1.0 1.00 0.02 0.02) = 0.005% HG13 ILE 103 - HA LYS+ 65 8.333% * 0.0030% (0.03 1.0 1.00 0.02 0.02) = 0.003% HG13 ILE 119 - HA LYS+ 65 8.333% * 0.0019% (0.02 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 31 - HA LYS+ 65 8.333% * 0.0017% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 1540 (0.80, 3.94, 58.66 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 6.09, residual support = 259.1: * O T HG3 LYS+ 121 - HA LYS+ 121 10.000% * 98.4823% (1.00 10.0 10.00 6.18 263.05) = 98.482% kept QD1 ILE 56 - HA LYS+ 121 10.000% * 1.0208% (0.61 1.0 1.00 0.34 0.02) = 1.021% kept T QD2 LEU 73 - HA LYS+ 121 10.000% * 0.3359% (0.34 1.0 10.00 0.02 0.24) = 0.336% T HG3 LYS+ 121 - HA LYS+ 65 10.000% * 0.0618% (0.06 1.0 10.00 0.02 0.02) = 0.062% QD2 LEU 123 - HA LYS+ 121 10.000% * 0.0479% (0.49 1.0 1.00 0.02 1.91) = 0.048% HG LEU 31 - HA LYS+ 121 10.000% * 0.0219% (0.22 1.0 1.00 0.02 0.02) = 0.022% T QD2 LEU 73 - HA LYS+ 65 10.000% * 0.0211% (0.02 1.0 10.00 0.02 0.02) = 0.021% QD1 ILE 56 - HA LYS+ 65 10.000% * 0.0037% (0.04 1.0 1.00 0.02 4.83) = 0.004% QD2 LEU 123 - HA LYS+ 65 10.000% * 0.0030% (0.03 1.0 1.00 0.02 0.67) = 0.003% HG LEU 31 - HA LYS+ 65 10.000% * 0.0014% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 1541 (1.50, 3.94, 58.66 ppm): 20 chemical-shift based assignments, quality = 0.757, support = 7.02, residual support = 238.8: * T HD2 LYS+ 121 - HA LYS+ 121 5.000% * 67.6183% (1.00 1.0 10.00 7.43 263.05) = 67.618% kept O T HB3 LYS+ 121 - HA LYS+ 121 5.000% * 20.8702% (0.31 10.0 10.00 7.71 263.05) = 20.870% kept O T HG2 LYS+ 65 - HA LYS+ 65 5.000% * 4.2065% (0.06 10.0 10.00 5.39 116.45) = 4.207% kept T QD LYS+ 66 - HA LYS+ 65 5.000% * 3.3984% (0.05 1.0 10.00 4.65 32.74) = 3.398% kept QG2 THR 26 - HA LYS+ 121 5.000% * 1.2619% (0.97 1.0 1.00 0.39 0.02) = 1.262% kept T HG2 LYS+ 65 - HA LYS+ 121 5.000% * 0.6702% (0.99 1.0 10.00 0.02 0.02) = 0.670% T QD LYS+ 66 - HA LYS+ 121 5.000% * 0.5414% (0.80 1.0 10.00 0.02 0.02) = 0.541% T HD3 LYS+ 74 - HA LYS+ 121 5.000% * 0.5279% (0.20 1.0 10.00 0.08 0.18) = 0.528% HG LEU 104 - HA LYS+ 121 5.000% * 0.4826% (0.31 1.0 1.00 0.46 0.02) = 0.483% HB3 LYS+ 111 - HA LYS+ 121 5.000% * 0.2848% (0.22 1.0 1.00 0.38 0.29) = 0.285% HB2 LYS+ 74 - HA LYS+ 121 5.000% * 0.0517% (0.76 1.0 1.00 0.02 0.18) = 0.052% T HD2 LYS+ 121 - HA LYS+ 65 5.000% * 0.0424% (0.06 1.0 10.00 0.02 0.02) = 0.042% T HB3 LYS+ 121 - HA LYS+ 65 5.000% * 0.0131% (0.02 1.0 10.00 0.02 0.02) = 0.013% HB3 LEU 40 - HA LYS+ 121 5.000% * 0.0118% (0.18 1.0 1.00 0.02 0.02) = 0.012% T HD3 LYS+ 74 - HA LYS+ 65 5.000% * 0.0084% (0.01 1.0 10.00 0.02 0.02) = 0.008% QG2 THR 26 - HA LYS+ 65 5.000% * 0.0041% (0.06 1.0 1.00 0.02 0.33) = 0.004% HB2 LYS+ 74 - HA LYS+ 65 5.000% * 0.0032% (0.05 1.0 1.00 0.02 0.02) = 0.003% HG LEU 104 - HA LYS+ 65 5.000% * 0.0013% (0.02 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 111 - HA LYS+ 65 5.000% * 0.0009% (0.01 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 40 - HA LYS+ 65 5.000% * 0.0007% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 1542 (2.75, 3.94, 58.66 ppm): 10 chemical-shift based assignments, quality = 0.903, support = 5.64, residual support = 149.1: * QE LYS+ 121 - HA LYS+ 121 10.000% * 49.4804% (1.00 5.87 263.05) = 49.480% kept HB3 HIS 122 - HA LYS+ 121 10.000% * 43.1777% (0.84 6.13 43.10) = 43.178% kept HG2 GLN 30 - HA LYS+ 121 10.000% * 6.9600% (0.69 1.20 4.21) = 6.960% kept HB3 ASN 28 - HA LYS+ 121 10.000% * 0.3228% (0.45 0.09 0.02) = 0.323% HB3 ASP- 78 - HA LYS+ 121 10.000% * 0.0260% (0.15 0.02 0.02) = 0.026% QE LYS+ 121 - HA LYS+ 65 10.000% * 0.0106% (0.06 0.02 0.02) = 0.011% HB3 HIS 122 - HA LYS+ 65 10.000% * 0.0088% (0.05 0.02 0.02) = 0.009% HG2 GLN 30 - HA LYS+ 65 10.000% * 0.0073% (0.04 0.02 0.02) = 0.007% HB3 ASN 28 - HA LYS+ 65 10.000% * 0.0047% (0.03 0.02 0.02) = 0.005% HB3 ASP- 78 - HA LYS+ 65 10.000% * 0.0016% (0.01 0.02 0.02) = 0.002% Peak 1543 (3.94, 1.66, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.959, support = 7.45, residual support = 223.8: * O T HA LYS+ 121 - HB2 LYS+ 121 10.000% * 84.7331% (1.00 10.0 10.00 8.02 263.05) = 84.733% kept HA ALA 120 - HB2 LYS+ 121 10.000% * 14.5658% (0.76 1.0 1.00 4.50 6.30) = 14.566% kept T HA LYS+ 65 - HB2 LYS+ 121 10.000% * 0.2890% (0.34 1.0 10.00 0.02 0.02) = 0.289% HB THR 94 - HB2 LYS+ 121 10.000% * 0.0840% (0.99 1.0 1.00 0.02 0.02) = 0.084% HA2 GLY 51 - HB2 LYS+ 121 10.000% * 0.0840% (0.99 1.0 1.00 0.02 0.02) = 0.084% QB SER 48 - HB2 LYS+ 121 10.000% * 0.0802% (0.95 1.0 1.00 0.02 0.02) = 0.080% QB SER 117 - HB2 LYS+ 121 10.000% * 0.0708% (0.84 1.0 1.00 0.02 0.02) = 0.071% QB SER 85 - HB2 LYS+ 121 10.000% * 0.0348% (0.41 1.0 1.00 0.02 0.02) = 0.035% HA2 GLY 16 - HB2 LYS+ 121 10.000% * 0.0348% (0.41 1.0 1.00 0.02 0.02) = 0.035% HA PHE 60 - HB2 LYS+ 121 10.000% * 0.0236% (0.28 1.0 1.00 0.02 0.64) = 0.024% Peak 1544 (1.66, 1.66, 32.89 ppm): 1 diagonal assignment: * HB2 LYS+ 121 - HB2 LYS+ 121 (1.00) kept Peak 1545 (1.15, 1.66, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 7.48, residual support = 262.3: * O T HG2 LYS+ 121 - HB2 LYS+ 121 16.667% * 99.7211% (1.00 10.0 10.00 7.50 263.05) = 99.721% kept QG2 VAL 107 - HB2 LYS+ 121 16.667% * 0.0921% (0.92 1.0 1.00 0.02 0.02) = 0.092% QB ALA 20 - HB2 LYS+ 121 16.667% * 0.0799% (0.80 1.0 1.00 0.02 0.02) = 0.080% HG13 ILE 103 - HB2 LYS+ 121 16.667% * 0.0485% (0.49 1.0 1.00 0.02 0.02) = 0.049% HG13 ILE 119 - HB2 LYS+ 121 16.667% * 0.0308% (0.31 1.0 1.00 0.02 3.77) = 0.031% HB3 LEU 31 - HB2 LYS+ 121 16.667% * 0.0277% (0.28 1.0 1.00 0.02 0.02) = 0.028% Peak 1546 (0.80, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.902, support = 5.79, residual support = 214.1: * O T HG3 LYS+ 121 - HB2 LYS+ 121 20.000% * 81.2523% (1.00 10.0 10.00 6.92 263.05) = 81.252% kept T QD2 LEU 123 - HB2 LYS+ 121 20.000% * 18.4032% (0.49 1.0 10.00 0.93 1.91) = 18.403% kept T QD2 LEU 73 - HB2 LYS+ 121 20.000% * 0.2772% (0.34 1.0 10.00 0.02 0.24) = 0.277% QD1 ILE 56 - HB2 LYS+ 121 20.000% * 0.0493% (0.61 1.0 1.00 0.02 0.02) = 0.049% HG LEU 31 - HB2 LYS+ 121 20.000% * 0.0181% (0.22 1.0 1.00 0.02 0.02) = 0.018% Peak 1547 (1.50, 1.66, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.809, support = 7.45, residual support = 249.4: * O T HD2 LYS+ 121 - HB2 LYS+ 121 10.000% * 72.4358% (1.00 10.0 10.00 7.75 263.05) = 72.436% kept O T HB3 LYS+ 121 - HB2 LYS+ 121 10.000% * 22.3571% (0.31 10.0 10.00 8.17 263.05) = 22.357% kept QG2 THR 26 - HB2 LYS+ 121 10.000% * 1.3550% (0.97 1.0 1.00 0.39 0.02) = 1.355% kept T HD3 LYS+ 74 - HB2 LYS+ 121 10.000% * 1.2677% (0.20 1.0 10.00 0.18 0.18) = 1.268% kept T HG2 LYS+ 65 - HB2 LYS+ 121 10.000% * 0.7179% (0.99 1.0 10.00 0.02 0.02) = 0.718% T QD LYS+ 66 - HB2 LYS+ 121 10.000% * 0.5800% (0.80 1.0 10.00 0.02 0.02) = 0.580% T HB2 LYS+ 74 - HB2 LYS+ 121 10.000% * 0.5536% (0.76 1.0 10.00 0.02 0.18) = 0.554% HG LEU 104 - HB2 LYS+ 121 10.000% * 0.4073% (0.31 1.0 1.00 0.36 0.02) = 0.407% HB3 LYS+ 111 - HB2 LYS+ 121 10.000% * 0.3128% (0.22 1.0 1.00 0.39 0.29) = 0.313% HB3 LEU 40 - HB2 LYS+ 121 10.000% * 0.0127% (0.18 1.0 1.00 0.02 0.02) = 0.013% Peak 1548 (2.75, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 6.21, residual support = 151.7: * QE LYS+ 121 - HB2 LYS+ 121 20.000% * 50.7296% (1.00 6.67 263.05) = 50.730% kept HB3 HIS 122 - HB2 LYS+ 121 20.000% * 41.5210% (0.84 6.54 43.10) = 41.521% kept HG2 GLN 30 - HB2 LYS+ 121 20.000% * 7.4348% (0.69 1.42 4.21) = 7.435% kept HB3 ASN 28 - HB2 LYS+ 121 20.000% * 0.2911% (0.45 0.09 0.02) = 0.291% HB3 ASP- 78 - HB2 LYS+ 121 20.000% * 0.0235% (0.15 0.02 0.02) = 0.023% Peak 1549 (3.94, 1.15, 24.39 ppm): 10 chemical-shift based assignments, quality = 0.961, support = 6.31, residual support = 221.1: * O T HA LYS+ 121 - HG2 LYS+ 121 10.000% * 83.7312% (1.00 10.0 10.00 6.81 263.05) = 83.731% kept HA ALA 120 - HG2 LYS+ 121 10.000% * 13.8928% (0.76 1.0 1.00 4.34 6.30) = 13.893% kept HB THR 94 - HG2 LYS+ 121 10.000% * 1.7661% (0.99 1.0 1.00 0.43 0.02) = 1.766% kept T HA LYS+ 65 - HG2 LYS+ 121 10.000% * 0.2856% (0.34 1.0 10.00 0.02 0.02) = 0.286% HA2 GLY 51 - HG2 LYS+ 121 10.000% * 0.0830% (0.99 1.0 1.00 0.02 0.02) = 0.083% QB SER 48 - HG2 LYS+ 121 10.000% * 0.0792% (0.95 1.0 1.00 0.02 0.02) = 0.079% QB SER 117 - HG2 LYS+ 121 10.000% * 0.0699% (0.84 1.0 1.00 0.02 0.02) = 0.070% HA2 GLY 16 - HG2 LYS+ 121 10.000% * 0.0344% (0.41 1.0 1.00 0.02 0.02) = 0.034% QB SER 85 - HG2 LYS+ 121 10.000% * 0.0344% (0.41 1.0 1.00 0.02 0.02) = 0.034% HA PHE 60 - HG2 LYS+ 121 10.000% * 0.0233% (0.28 1.0 1.00 0.02 0.64) = 0.023% Peak 1550 (1.66, 1.15, 24.39 ppm): 10 chemical-shift based assignments, quality = 0.995, support = 7.46, residual support = 261.7: * O T HB2 LYS+ 121 - HG2 LYS+ 121 10.000% * 99.4783% (1.00 10.0 10.00 7.50 263.05) = 99.478% kept QD LYS+ 65 - HG2 LYS+ 121 10.000% * 0.0993% (1.00 1.0 1.00 0.02 0.02) = 0.099% HB VAL 83 - HG2 LYS+ 121 10.000% * 0.0975% (0.98 1.0 1.00 0.02 0.02) = 0.098% QD LYS+ 38 - HG2 LYS+ 121 10.000% * 0.0892% (0.90 1.0 1.00 0.02 0.02) = 0.089% HD2 LYS+ 74 - HG2 LYS+ 121 10.000% * 0.0603% (0.61 1.0 1.00 0.02 0.18) = 0.060% QD LYS+ 102 - HG2 LYS+ 121 10.000% * 0.0523% (0.53 1.0 1.00 0.02 0.02) = 0.052% HG3 PRO 93 - HG2 LYS+ 121 10.000% * 0.0339% (0.34 1.0 1.00 0.02 0.02) = 0.034% HB2 LEU 123 - HG2 LYS+ 121 10.000% * 0.0307% (0.31 1.0 1.00 0.02 1.91) = 0.031% QB ALA 57 - HG2 LYS+ 121 10.000% * 0.0307% (0.31 1.0 1.00 0.02 0.02) = 0.031% HD3 LYS+ 111 - HG2 LYS+ 121 10.000% * 0.0277% (0.28 1.0 1.00 0.02 0.29) = 0.028% Peak 1551 (1.15, 1.15, 24.39 ppm): 1 diagonal assignment: * HG2 LYS+ 121 - HG2 LYS+ 121 (1.00) kept Peak 1552 (0.80, 1.15, 24.39 ppm): 5 chemical-shift based assignments, quality = 0.993, support = 6.26, residual support = 261.3: * O T HG3 LYS+ 121 - HG2 LYS+ 121 20.000% * 99.3314% (1.00 10.0 10.00 6.31 263.05) = 99.331% kept T QD2 LEU 73 - HG2 LYS+ 121 20.000% * 0.3388% (0.34 1.0 10.00 0.02 0.24) = 0.339% T HG LEU 31 - HG2 LYS+ 121 20.000% * 0.2211% (0.22 1.0 10.00 0.02 0.02) = 0.221% QD1 ILE 56 - HG2 LYS+ 121 20.000% * 0.0602% (0.61 1.0 1.00 0.02 0.02) = 0.060% QD2 LEU 123 - HG2 LYS+ 121 20.000% * 0.0483% (0.49 1.0 1.00 0.02 1.91) = 0.048% Peak 1553 (1.50, 1.15, 24.39 ppm): 10 chemical-shift based assignments, quality = 0.821, support = 6.92, residual support = 253.9: * O T HD2 LYS+ 121 - HG2 LYS+ 121 10.000% * 73.7636% (1.00 10.0 10.00 7.12 263.05) = 73.764% kept O T HB3 LYS+ 121 - HG2 LYS+ 121 10.000% * 22.7669% (0.31 10.0 10.00 7.30 263.05) = 22.767% kept QG2 THR 26 - HG2 LYS+ 121 10.000% * 1.3684% (0.97 1.0 1.00 0.38 0.02) = 1.368% kept T HB3 LYS+ 111 - HG2 LYS+ 121 10.000% * 0.7695% (0.22 1.0 10.00 0.09 0.29) = 0.769% T QD LYS+ 66 - HG2 LYS+ 121 10.000% * 0.5907% (0.80 1.0 10.00 0.02 0.02) = 0.591% T HD3 LYS+ 74 - HG2 LYS+ 121 10.000% * 0.5758% (0.20 1.0 10.00 0.08 0.18) = 0.576% HG2 LYS+ 65 - HG2 LYS+ 121 10.000% * 0.0731% (0.99 1.0 1.00 0.02 0.02) = 0.073% HB2 LYS+ 74 - HG2 LYS+ 121 10.000% * 0.0564% (0.76 1.0 1.00 0.02 0.18) = 0.056% HG LEU 104 - HG2 LYS+ 121 10.000% * 0.0228% (0.31 1.0 1.00 0.02 0.02) = 0.023% HB3 LEU 40 - HG2 LYS+ 121 10.000% * 0.0129% (0.18 1.0 1.00 0.02 0.02) = 0.013% Peak 1554 (2.75, 1.15, 24.39 ppm): 5 chemical-shift based assignments, quality = 0.957, support = 5.67, residual support = 212.7: * O QE LYS+ 121 - HG2 LYS+ 121 20.000% * 77.7561% (1.00 10.0 5.85 263.05) = 77.756% kept HB3 HIS 122 - HG2 LYS+ 121 20.000% * 18.6909% (0.84 1.0 5.76 43.10) = 18.691% kept HG2 GLN 30 - HG2 LYS+ 121 20.000% * 3.3921% (0.69 1.0 1.27 4.21) = 3.392% kept HB3 ASN 28 - HG2 LYS+ 121 20.000% * 0.1489% (0.45 1.0 0.09 0.02) = 0.149% HB3 ASP- 78 - HG2 LYS+ 121 20.000% * 0.0120% (0.15 1.0 0.02 0.02) = 0.012% Peak 1555 (3.94, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 0.958, support = 5.79, residual support = 228.4: * O T HA LYS+ 121 - HG3 LYS+ 121 5.000% * 86.5376% (1.00 10.0 10.00 6.18 263.05) = 86.538% kept HA ALA 120 - HG3 LYS+ 121 5.000% * 12.1845% (0.76 1.0 1.00 3.68 6.30) = 12.184% kept T HA LYS+ 65 - HG3 LYS+ 121 5.000% * 0.2952% (0.34 1.0 10.00 0.02 0.02) = 0.295% T HA LYS+ 121 - QD2 LEU 73 5.000% * 0.2951% (0.34 1.0 10.00 0.02 0.24) = 0.295% T HA LYS+ 65 - QD2 LEU 73 5.000% * 0.1007% (0.12 1.0 10.00 0.02 0.02) = 0.101% HB THR 94 - HG3 LYS+ 121 5.000% * 0.0858% (0.99 1.0 1.00 0.02 0.02) = 0.086% HA2 GLY 51 - HG3 LYS+ 121 5.000% * 0.0858% (0.99 1.0 1.00 0.02 0.02) = 0.086% QB SER 48 - HG3 LYS+ 121 5.000% * 0.0819% (0.95 1.0 1.00 0.02 0.02) = 0.082% QB SER 117 - HG3 LYS+ 121 5.000% * 0.0723% (0.84 1.0 1.00 0.02 0.02) = 0.072% QB SER 85 - HG3 LYS+ 121 5.000% * 0.0356% (0.41 1.0 1.00 0.02 0.02) = 0.036% HA2 GLY 16 - HG3 LYS+ 121 5.000% * 0.0356% (0.41 1.0 1.00 0.02 0.02) = 0.036% HB THR 94 - QD2 LEU 73 5.000% * 0.0292% (0.34 1.0 1.00 0.02 0.02) = 0.029% HA2 GLY 51 - QD2 LEU 73 5.000% * 0.0292% (0.34 1.0 1.00 0.02 0.02) = 0.029% QB SER 48 - QD2 LEU 73 5.000% * 0.0279% (0.32 1.0 1.00 0.02 0.02) = 0.028% QB SER 117 - QD2 LEU 73 5.000% * 0.0246% (0.28 1.0 1.00 0.02 0.02) = 0.025% HA PHE 60 - HG3 LYS+ 121 5.000% * 0.0241% (0.28 1.0 1.00 0.02 0.64) = 0.024% HA ALA 120 - QD2 LEU 73 5.000% * 0.0226% (0.26 1.0 1.00 0.02 0.02) = 0.023% QB SER 85 - QD2 LEU 73 5.000% * 0.0121% (0.14 1.0 1.00 0.02 0.02) = 0.012% HA2 GLY 16 - QD2 LEU 73 5.000% * 0.0121% (0.14 1.0 1.00 0.02 0.02) = 0.012% HA PHE 60 - QD2 LEU 73 5.000% * 0.0082% (0.09 1.0 1.00 0.02 0.92) = 0.008% Peak 1556 (1.66, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 0.919, support = 6.4, residual support = 236.7: * O T HB2 LYS+ 121 - HG3 LYS+ 121 5.000% * 89.5862% (1.00 10.0 10.00 6.92 263.05) = 89.586% kept T HB2 LEU 123 - HG3 LYS+ 121 5.000% * 4.7385% (0.31 1.0 10.00 0.34 1.91) = 4.738% kept HD2 LYS+ 74 - QD2 LEU 73 5.000% * 4.1271% (0.21 1.0 1.00 4.45 24.09) = 4.127% kept HD2 LYS+ 74 - HG3 LYS+ 121 5.000% * 0.7132% (0.61 1.0 1.00 0.26 0.18) = 0.713% T HB2 LYS+ 121 - QD2 LEU 73 5.000% * 0.3055% (0.34 1.0 10.00 0.02 0.24) = 0.305% QD LYS+ 65 - HG3 LYS+ 121 5.000% * 0.0894% (1.00 1.0 1.00 0.02 0.02) = 0.089% HB VAL 83 - HG3 LYS+ 121 5.000% * 0.0878% (0.98 1.0 1.00 0.02 0.02) = 0.088% QD LYS+ 38 - HG3 LYS+ 121 5.000% * 0.0803% (0.90 1.0 1.00 0.02 0.02) = 0.080% QD LYS+ 102 - HG3 LYS+ 121 5.000% * 0.0471% (0.53 1.0 1.00 0.02 0.02) = 0.047% HG3 PRO 93 - HG3 LYS+ 121 5.000% * 0.0306% (0.34 1.0 1.00 0.02 0.02) = 0.031% QD LYS+ 65 - QD2 LEU 73 5.000% * 0.0305% (0.34 1.0 1.00 0.02 0.02) = 0.030% HB VAL 83 - QD2 LEU 73 5.000% * 0.0299% (0.33 1.0 1.00 0.02 0.02) = 0.030% QB ALA 57 - HG3 LYS+ 121 5.000% * 0.0277% (0.31 1.0 1.00 0.02 0.02) = 0.028% QD LYS+ 38 - QD2 LEU 73 5.000% * 0.0274% (0.31 1.0 1.00 0.02 0.02) = 0.027% HD3 LYS+ 111 - HG3 LYS+ 121 5.000% * 0.0249% (0.28 1.0 1.00 0.02 0.29) = 0.025% QD LYS+ 102 - QD2 LEU 73 5.000% * 0.0161% (0.18 1.0 1.00 0.02 0.02) = 0.016% HG3 PRO 93 - QD2 LEU 73 5.000% * 0.0104% (0.12 1.0 1.00 0.02 0.02) = 0.010% HB2 LEU 123 - QD2 LEU 73 5.000% * 0.0094% (0.11 1.0 1.00 0.02 0.02) = 0.009% QB ALA 57 - QD2 LEU 73 5.000% * 0.0094% (0.11 1.0 1.00 0.02 0.02) = 0.009% HD3 LYS+ 111 - QD2 LEU 73 5.000% * 0.0085% (0.09 1.0 1.00 0.02 0.15) = 0.008% Peak 1557 (1.15, 0.80, 24.39 ppm): 12 chemical-shift based assignments, quality = 0.99, support = 6.24, residual support = 260.3: * O T HG2 LYS+ 121 - HG3 LYS+ 121 8.333% * 98.9593% (1.00 10.0 10.00 6.31 263.05) = 98.959% kept T HG2 LYS+ 121 - QD2 LEU 73 8.333% * 0.3375% (0.34 1.0 10.00 0.02 0.24) = 0.337% T HB3 LEU 31 - HG3 LYS+ 121 8.333% * 0.2751% (0.28 1.0 10.00 0.02 0.02) = 0.275% T HB3 LEU 31 - QD2 LEU 73 8.333% * 0.0938% (0.09 1.0 10.00 0.02 0.50) = 0.094% QG2 VAL 107 - HG3 LYS+ 121 8.333% * 0.0914% (0.92 1.0 1.00 0.02 0.02) = 0.091% QB ALA 20 - HG3 LYS+ 121 8.333% * 0.0792% (0.80 1.0 1.00 0.02 0.02) = 0.079% HG13 ILE 103 - HG3 LYS+ 121 8.333% * 0.0482% (0.49 1.0 1.00 0.02 0.02) = 0.048% QG2 VAL 107 - QD2 LEU 73 8.333% * 0.0312% (0.31 1.0 1.00 0.02 0.02) = 0.031% HG13 ILE 119 - HG3 LYS+ 121 8.333% * 0.0305% (0.31 1.0 1.00 0.02 3.77) = 0.031% QB ALA 20 - QD2 LEU 73 8.333% * 0.0270% (0.27 1.0 1.00 0.02 0.02) = 0.027% HG13 ILE 103 - QD2 LEU 73 8.333% * 0.0164% (0.17 1.0 1.00 0.02 0.02) = 0.016% HG13 ILE 119 - QD2 LEU 73 8.333% * 0.0104% (0.11 1.0 1.00 0.02 0.02) = 0.010% Peak 1558 (0.80, 0.80, 24.39 ppm): 2 diagonal assignments: * HG3 LYS+ 121 - HG3 LYS+ 121 (1.00) kept QD2 LEU 73 - QD2 LEU 73 (0.12) kept Peak 1559 (1.50, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 0.748, support = 5.87, residual support = 223.1: * O T HD2 LYS+ 121 - HG3 LYS+ 121 5.000% * 64.2443% (1.00 10.0 10.00 6.55 263.05) = 64.244% kept O T HB3 LYS+ 121 - HG3 LYS+ 121 5.000% * 19.8288% (0.31 10.0 10.00 6.64 263.05) = 19.829% kept HB2 LYS+ 74 - QD2 LEU 73 5.000% * 4.4694% (0.26 1.0 1.00 5.34 24.09) = 4.469% kept T HD3 LYS+ 74 - QD2 LEU 73 5.000% * 3.7677% (0.07 1.0 10.00 1.74 24.09) = 3.768% kept T HD3 LYS+ 74 - HG3 LYS+ 121 5.000% * 2.7803% (0.20 1.0 10.00 0.44 0.18) = 2.780% kept HB2 LYS+ 74 - HG3 LYS+ 121 5.000% * 1.4455% (0.76 1.0 1.00 0.59 0.18) = 1.445% kept QG2 THR 26 - HG3 LYS+ 121 5.000% * 1.1918% (0.97 1.0 1.00 0.38 0.02) = 1.192% kept HB3 LYS+ 111 - HG3 LYS+ 121 5.000% * 1.1426% (0.22 1.0 1.00 1.60 0.29) = 1.143% kept T QD LYS+ 66 - HG3 LYS+ 121 5.000% * 0.5144% (0.80 1.0 10.00 0.02 0.02) = 0.514% T HD2 LYS+ 121 - QD2 LEU 73 5.000% * 0.2191% (0.34 1.0 10.00 0.02 0.24) = 0.219% T QD LYS+ 66 - QD2 LEU 73 5.000% * 0.1754% (0.27 1.0 10.00 0.02 0.02) = 0.175% T HB3 LYS+ 121 - QD2 LEU 73 5.000% * 0.0676% (0.11 1.0 10.00 0.02 0.24) = 0.068% HG2 LYS+ 65 - HG3 LYS+ 121 5.000% * 0.0637% (0.99 1.0 1.00 0.02 0.02) = 0.064% HG2 LYS+ 65 - QD2 LEU 73 5.000% * 0.0217% (0.34 1.0 1.00 0.02 0.02) = 0.022% QG2 THR 26 - QD2 LEU 73 5.000% * 0.0211% (0.33 1.0 1.00 0.02 0.02) = 0.021% HG LEU 104 - HG3 LYS+ 121 5.000% * 0.0198% (0.31 1.0 1.00 0.02 0.02) = 0.020% HB3 LEU 40 - HG3 LYS+ 121 5.000% * 0.0113% (0.18 1.0 1.00 0.02 0.02) = 0.011% HG LEU 104 - QD2 LEU 73 5.000% * 0.0068% (0.11 1.0 1.00 0.02 0.20) = 0.007% HB3 LYS+ 111 - QD2 LEU 73 5.000% * 0.0049% (0.08 1.0 1.00 0.02 0.15) = 0.005% HB3 LEU 40 - QD2 LEU 73 5.000% * 0.0038% (0.06 1.0 1.00 0.02 0.02) = 0.004% Peak 1560 (2.75, 0.80, 24.39 ppm): 10 chemical-shift based assignments, quality = 0.937, support = 5.35, residual support = 198.7: * O QE LYS+ 121 - HG3 LYS+ 121 10.000% * 72.6708% (1.00 10.0 5.51 263.05) = 72.671% kept HB3 HIS 122 - HG3 LYS+ 121 10.000% * 16.4370% (0.84 1.0 5.42 43.10) = 16.437% kept HG2 GLN 30 - HG3 LYS+ 121 10.000% * 10.6644% (0.69 1.0 4.27 4.21) = 10.664% kept HB3 ASN 28 - HG3 LYS+ 121 10.000% * 0.1392% (0.45 1.0 0.09 0.02) = 0.139% QE LYS+ 121 - QD2 LEU 73 10.000% * 0.0248% (0.34 1.0 0.02 0.24) = 0.025% HB3 HIS 122 - QD2 LEU 73 10.000% * 0.0207% (0.28 1.0 0.02 0.02) = 0.021% HG2 GLN 30 - QD2 LEU 73 10.000% * 0.0170% (0.23 1.0 0.02 0.71) = 0.017% HB3 ASP- 78 - HG3 LYS+ 121 10.000% * 0.0112% (0.15 1.0 0.02 0.02) = 0.011% HB3 ASN 28 - QD2 LEU 73 10.000% * 0.0111% (0.15 1.0 0.02 0.23) = 0.011% HB3 ASP- 78 - QD2 LEU 73 10.000% * 0.0038% (0.05 1.0 0.02 0.02) = 0.004% Peak 1561 (3.94, 1.50, 29.95 ppm): 30 chemical-shift based assignments, quality = 0.869, support = 5.82, residual support = 147.6: * T HA LYS+ 121 - HD2 LYS+ 121 3.333% * 54.8118% (1.00 10.00 7.43 263.05) = 54.812% kept T HA ALA 120 - HD2 LYS+ 121 3.333% * 41.8887% (0.76 10.00 3.91 6.30) = 41.889% kept T HA LYS+ 65 - QD LYS+ 66 3.333% * 2.3249% (0.04 10.00 4.65 32.74) = 2.325% kept T HA LYS+ 121 - HD3 LYS+ 74 3.333% * 0.3373% (0.16 10.00 0.08 0.18) = 0.337% T HA LYS+ 65 - HD2 LYS+ 121 3.333% * 0.1870% (0.34 10.00 0.02 0.02) = 0.187% T HA LYS+ 121 - QD LYS+ 66 3.333% * 0.0682% (0.12 10.00 0.02 0.02) = 0.068% HB THR 94 - HD2 LYS+ 121 3.333% * 0.0543% (0.99 1.00 0.02 0.02) = 0.054% HA2 GLY 51 - HD2 LYS+ 121 3.333% * 0.0543% (0.99 1.00 0.02 0.02) = 0.054% QB SER 48 - HD2 LYS+ 121 3.333% * 0.0518% (0.95 1.00 0.02 0.02) = 0.052% QB SER 117 - HD2 LYS+ 121 3.333% * 0.0458% (0.84 1.00 0.02 0.02) = 0.046% T HA LYS+ 65 - HD3 LYS+ 74 3.333% * 0.0292% (0.05 10.00 0.02 0.02) = 0.029% QB SER 85 - HD2 LYS+ 121 3.333% * 0.0225% (0.41 1.00 0.02 0.02) = 0.023% HA2 GLY 16 - HD2 LYS+ 121 3.333% * 0.0225% (0.41 1.00 0.02 0.02) = 0.023% HA PHE 60 - HD2 LYS+ 121 3.333% * 0.0152% (0.28 1.00 0.02 0.64) = 0.015% HB THR 94 - HD3 LYS+ 74 3.333% * 0.0085% (0.15 1.00 0.02 0.02) = 0.008% HA2 GLY 51 - HD3 LYS+ 74 3.333% * 0.0085% (0.15 1.00 0.02 0.02) = 0.008% QB SER 48 - HD3 LYS+ 74 3.333% * 0.0081% (0.15 1.00 0.02 0.02) = 0.008% QB SER 117 - HD3 LYS+ 74 3.333% * 0.0071% (0.13 1.00 0.02 0.02) = 0.007% HB THR 94 - QD LYS+ 66 3.333% * 0.0068% (0.12 1.00 0.02 0.02) = 0.007% HA2 GLY 51 - QD LYS+ 66 3.333% * 0.0068% (0.12 1.00 0.02 0.02) = 0.007% HA ALA 120 - HD3 LYS+ 74 3.333% * 0.0065% (0.12 1.00 0.02 0.02) = 0.007% QB SER 48 - QD LYS+ 66 3.333% * 0.0064% (0.12 1.00 0.02 0.02) = 0.006% QB SER 117 - QD LYS+ 66 3.333% * 0.0057% (0.10 1.00 0.02 0.02) = 0.006% HA ALA 120 - QD LYS+ 66 3.333% * 0.0052% (0.10 1.00 0.02 0.02) = 0.005% QB SER 85 - HD3 LYS+ 74 3.333% * 0.0035% (0.06 1.00 0.02 0.02) = 0.004% HA2 GLY 16 - HD3 LYS+ 74 3.333% * 0.0035% (0.06 1.00 0.02 0.02) = 0.004% QB SER 85 - QD LYS+ 66 3.333% * 0.0028% (0.05 1.00 0.02 0.02) = 0.003% HA2 GLY 16 - QD LYS+ 66 3.333% * 0.0028% (0.05 1.00 0.02 0.02) = 0.003% HA PHE 60 - HD3 LYS+ 74 3.333% * 0.0024% (0.04 1.00 0.02 0.02) = 0.002% HA PHE 60 - QD LYS+ 66 3.333% * 0.0019% (0.03 1.00 0.02 0.38) = 0.002% Peak 1562 (1.66, 1.50, 29.95 ppm): 30 chemical-shift based assignments, quality = 0.805, support = 6.67, residual support = 221.4: * O T HB2 LYS+ 121 - HD2 LYS+ 121 3.333% * 78.3915% (1.00 10.0 10.00 7.75 263.05) = 78.391% kept T QD LYS+ 65 - QD LYS+ 66 3.333% * 9.7262% (0.12 1.0 10.00 3.60 32.74) = 9.726% kept O HD2 LYS+ 74 - HD3 LYS+ 74 3.333% * 7.4162% (0.09 10.0 1.00 3.33 162.06) = 7.416% kept T HB2 LYS+ 121 - HD3 LYS+ 74 3.333% * 1.0813% (0.16 1.0 10.00 0.18 0.18) = 1.081% kept T QD LYS+ 65 - HD2 LYS+ 121 3.333% * 0.7822% (1.00 1.0 10.00 0.02 0.02) = 0.782% T QD LYS+ 38 - HD2 LYS+ 121 3.333% * 0.7030% (0.90 1.0 10.00 0.02 0.02) = 0.703% T HD2 LYS+ 74 - HD2 LYS+ 121 3.333% * 0.4755% (0.61 1.0 10.00 0.02 0.18) = 0.475% T QD LYS+ 102 - HD2 LYS+ 121 3.333% * 0.4124% (0.53 1.0 10.00 0.02 0.02) = 0.412% T HD3 LYS+ 111 - HD2 LYS+ 121 3.333% * 0.2180% (0.28 1.0 10.00 0.02 0.29) = 0.218% T QD LYS+ 65 - HD3 LYS+ 74 3.333% * 0.1220% (0.16 1.0 10.00 0.02 0.02) = 0.122% T QD LYS+ 38 - HD3 LYS+ 74 3.333% * 0.1097% (0.14 1.0 10.00 0.02 0.02) = 0.110% T HB2 LYS+ 121 - QD LYS+ 66 3.333% * 0.0975% (0.12 1.0 10.00 0.02 0.02) = 0.097% T QD LYS+ 38 - QD LYS+ 66 3.333% * 0.0874% (0.11 1.0 10.00 0.02 0.02) = 0.087% HB VAL 83 - HD2 LYS+ 121 3.333% * 0.0768% (0.98 1.0 1.00 0.02 0.02) = 0.077% T QD LYS+ 102 - HD3 LYS+ 74 3.333% * 0.0643% (0.08 1.0 10.00 0.02 0.02) = 0.064% T QD LYS+ 102 - QD LYS+ 66 3.333% * 0.0513% (0.07 1.0 10.00 0.02 0.02) = 0.051% T HD3 LYS+ 111 - HD3 LYS+ 74 3.333% * 0.0340% (0.04 1.0 10.00 0.02 0.02) = 0.034% T HD3 LYS+ 111 - QD LYS+ 66 3.333% * 0.0271% (0.03 1.0 10.00 0.02 0.02) = 0.027% HG3 PRO 93 - HD2 LYS+ 121 3.333% * 0.0267% (0.34 1.0 1.00 0.02 0.02) = 0.027% HB2 LEU 123 - HD2 LYS+ 121 3.333% * 0.0242% (0.31 1.0 1.00 0.02 1.91) = 0.024% QB ALA 57 - HD2 LYS+ 121 3.333% * 0.0242% (0.31 1.0 1.00 0.02 0.02) = 0.024% HB VAL 83 - HD3 LYS+ 74 3.333% * 0.0120% (0.15 1.0 1.00 0.02 0.02) = 0.012% HB VAL 83 - QD LYS+ 66 3.333% * 0.0096% (0.12 1.0 1.00 0.02 0.02) = 0.010% HD2 LYS+ 74 - QD LYS+ 66 3.333% * 0.0059% (0.08 1.0 1.00 0.02 0.02) = 0.006% HG3 PRO 93 - HD3 LYS+ 74 3.333% * 0.0042% (0.05 1.0 1.00 0.02 0.02) = 0.004% HB2 LEU 123 - HD3 LYS+ 74 3.333% * 0.0038% (0.05 1.0 1.00 0.02 0.02) = 0.004% QB ALA 57 - HD3 LYS+ 74 3.333% * 0.0038% (0.05 1.0 1.00 0.02 0.02) = 0.004% HG3 PRO 93 - QD LYS+ 66 3.333% * 0.0033% (0.04 1.0 1.00 0.02 0.02) = 0.003% HB2 LEU 123 - QD LYS+ 66 3.333% * 0.0030% (0.04 1.0 1.00 0.02 0.02) = 0.003% QB ALA 57 - QD LYS+ 66 3.333% * 0.0030% (0.04 1.0 1.00 0.02 0.02) = 0.003% Peak 1563 (1.15, 1.50, 29.95 ppm): 18 chemical-shift based assignments, quality = 0.994, support = 7.08, residual support = 261.4: * O T HG2 LYS+ 121 - HD2 LYS+ 121 5.556% * 99.3656% (1.00 10.0 10.00 7.12 263.05) = 99.366% kept T HG2 LYS+ 121 - HD3 LYS+ 74 5.556% * 0.1550% (0.16 1.0 10.00 0.02 0.18) = 0.155% T HG2 LYS+ 121 - QD LYS+ 66 5.556% * 0.1236% (0.12 1.0 10.00 0.02 0.02) = 0.124% QG2 VAL 107 - HD2 LYS+ 121 5.556% * 0.0917% (0.92 1.0 1.00 0.02 0.02) = 0.092% QB ALA 20 - HD2 LYS+ 121 5.556% * 0.0796% (0.80 1.0 1.00 0.02 0.02) = 0.080% HG13 ILE 103 - HD2 LYS+ 121 5.556% * 0.0484% (0.49 1.0 1.00 0.02 0.02) = 0.048% HG13 ILE 119 - HD2 LYS+ 121 5.556% * 0.0307% (0.31 1.0 1.00 0.02 3.77) = 0.031% HB3 LEU 31 - HD2 LYS+ 121 5.556% * 0.0276% (0.28 1.0 1.00 0.02 0.02) = 0.028% QG2 VAL 107 - HD3 LYS+ 74 5.556% * 0.0143% (0.14 1.0 1.00 0.02 0.02) = 0.014% QB ALA 20 - HD3 LYS+ 74 5.556% * 0.0124% (0.12 1.0 1.00 0.02 4.08) = 0.012% QG2 VAL 107 - QD LYS+ 66 5.556% * 0.0114% (0.11 1.0 1.00 0.02 0.02) = 0.011% QB ALA 20 - QD LYS+ 66 5.556% * 0.0099% (0.10 1.0 1.00 0.02 0.02) = 0.010% HG13 ILE 103 - HD3 LYS+ 74 5.556% * 0.0075% (0.08 1.0 1.00 0.02 0.02) = 0.008% HG13 ILE 103 - QD LYS+ 66 5.556% * 0.0060% (0.06 1.0 1.00 0.02 0.02) = 0.006% HG13 ILE 119 - HD3 LYS+ 74 5.556% * 0.0048% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB3 LEU 31 - HD3 LYS+ 74 5.556% * 0.0043% (0.04 1.0 1.00 0.02 0.02) = 0.004% HG13 ILE 119 - QD LYS+ 66 5.556% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB3 LEU 31 - QD LYS+ 66 5.556% * 0.0034% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 1564 (0.80, 1.50, 29.95 ppm): 15 chemical-shift based assignments, quality = 0.991, support = 6.49, residual support = 260.7: * O T HG3 LYS+ 121 - HD2 LYS+ 121 6.667% * 99.1222% (1.00 10.0 10.00 6.55 263.05) = 99.122% kept T QD2 LEU 73 - HD2 LYS+ 121 6.667% * 0.3381% (0.34 1.0 10.00 0.02 0.24) = 0.338% T HG3 LYS+ 121 - HD3 LYS+ 74 6.667% * 0.1546% (0.16 1.0 10.00 0.02 0.18) = 0.155% T HG3 LYS+ 121 - QD LYS+ 66 6.667% * 0.1233% (0.12 1.0 10.00 0.02 0.02) = 0.123% QD1 ILE 56 - HD2 LYS+ 121 6.667% * 0.0601% (0.61 1.0 1.00 0.02 0.02) = 0.060% T QD2 LEU 73 - HD3 LYS+ 74 6.667% * 0.0527% (0.05 1.0 10.00 0.02 24.09) = 0.053% QD2 LEU 123 - HD2 LYS+ 121 6.667% * 0.0482% (0.49 1.0 1.00 0.02 1.91) = 0.048% T QD2 LEU 73 - QD LYS+ 66 6.667% * 0.0420% (0.04 1.0 10.00 0.02 0.02) = 0.042% HG LEU 31 - HD2 LYS+ 121 6.667% * 0.0221% (0.22 1.0 1.00 0.02 0.02) = 0.022% QD1 ILE 56 - HD3 LYS+ 74 6.667% * 0.0094% (0.09 1.0 1.00 0.02 0.02) = 0.009% QD2 LEU 123 - HD3 LYS+ 74 6.667% * 0.0075% (0.08 1.0 1.00 0.02 0.02) = 0.008% QD1 ILE 56 - QD LYS+ 66 6.667% * 0.0075% (0.08 1.0 1.00 0.02 0.02) = 0.007% QD2 LEU 123 - QD LYS+ 66 6.667% * 0.0060% (0.06 1.0 1.00 0.02 0.02) = 0.006% HG LEU 31 - HD3 LYS+ 74 6.667% * 0.0034% (0.03 1.0 1.00 0.02 0.02) = 0.003% HG LEU 31 - QD LYS+ 66 6.667% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 1565 (1.50, 1.50, 29.95 ppm): 3 diagonal assignments: * HD2 LYS+ 121 - HD2 LYS+ 121 (1.00) kept QD LYS+ 66 - QD LYS+ 66 (0.10) kept HD3 LYS+ 74 - HD3 LYS+ 74 (0.03) kept Peak 1566 (2.75, 1.50, 29.95 ppm): 15 chemical-shift based assignments, quality = 0.888, support = 4.5, residual support = 160.3: * O QE LYS+ 121 - HD2 LYS+ 121 6.667% * 58.2318% (1.00 10.0 1.00 5.72 263.05) = 58.232% kept T HG2 GLN 30 - HD2 LYS+ 121 6.667% * 27.7282% (0.69 1.0 10.00 1.39 4.21) = 27.728% kept HB3 HIS 122 - HD2 LYS+ 121 6.667% * 13.7676% (0.84 1.0 1.00 5.66 43.10) = 13.768% kept HB3 ASN 28 - HD2 LYS+ 121 6.667% * 0.1115% (0.45 1.0 1.00 0.09 0.02) = 0.112% T HG2 GLN 30 - HD3 LYS+ 74 6.667% * 0.0624% (0.11 1.0 10.00 0.02 0.02) = 0.062% T HG2 GLN 30 - QD LYS+ 66 6.667% * 0.0497% (0.09 1.0 10.00 0.02 0.02) = 0.050% QE LYS+ 121 - HD3 LYS+ 74 6.667% * 0.0091% (0.16 1.0 1.00 0.02 0.18) = 0.009% HB3 ASP- 78 - HD2 LYS+ 121 6.667% * 0.0090% (0.15 1.0 1.00 0.02 0.02) = 0.009% HB3 HIS 122 - HD3 LYS+ 74 6.667% * 0.0076% (0.13 1.0 1.00 0.02 0.02) = 0.008% QE LYS+ 121 - QD LYS+ 66 6.667% * 0.0072% (0.12 1.0 1.00 0.02 0.02) = 0.007% HB3 HIS 122 - QD LYS+ 66 6.667% * 0.0060% (0.10 1.0 1.00 0.02 0.02) = 0.006% HB3 ASN 28 - HD3 LYS+ 74 6.667% * 0.0041% (0.07 1.0 1.00 0.02 0.02) = 0.004% HB3 ASN 28 - QD LYS+ 66 6.667% * 0.0032% (0.06 1.0 1.00 0.02 0.02) = 0.003% HB3 ASP- 78 - HD3 LYS+ 74 6.667% * 0.0014% (0.02 1.0 1.00 0.02 0.74) = 0.001% HB3 ASP- 78 - QD LYS+ 66 6.667% * 0.0011% (0.02 1.0 1.00 0.02 0.02) = 0.001% Peak 1567 (4.88, 4.88, 56.57 ppm): 1 diagonal assignment: * HA HIS 122 - HA HIS 122 (1.00) kept Peak 1568 (3.45, 4.88, 56.57 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.75, residual support = 60.4: * O T HB2 HIS 122 - HA HIS 122 33.333% * 99.8210% (1.00 10.0 10.00 2.75 60.52) = 99.821% kept HA LYS+ 112 - HA HIS 122 33.333% * 0.0895% (0.90 1.0 1.00 0.02 0.02) = 0.090% HB THR 46 - HA HIS 122 33.333% * 0.0895% (0.90 1.0 1.00 0.02 0.02) = 0.090% Peak 1569 (2.76, 4.88, 56.57 ppm): 5 chemical-shift based assignments, quality = 0.973, support = 3.79, residual support = 58.0: * O T HB3 HIS 122 - HA HIS 122 20.000% * 86.9184% (1.00 10.0 10.00 3.88 60.52) = 86.918% kept QE LYS+ 121 - HA HIS 122 20.000% * 12.4179% (0.84 1.0 1.00 3.42 43.10) = 12.418% kept HG2 GLN 30 - HA HIS 122 20.000% * 0.6127% (0.34 1.0 1.00 0.41 0.02) = 0.613% HB3 ASP- 78 - HA HIS 122 20.000% * 0.0357% (0.41 1.0 1.00 0.02 0.02) = 0.036% HB3 ASN 28 - HA HIS 122 20.000% * 0.0152% (0.18 1.0 1.00 0.02 0.58) = 0.015% Peak 1570 (4.88, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.999, support = 2.75, residual support = 60.4: * O T HA HIS 122 - HB2 HIS 122 25.000% * 99.8702% (1.00 10.0 10.00 2.75 60.52) = 99.870% kept HA VAL 41 - HB2 HIS 122 25.000% * 0.0800% (0.80 1.0 1.00 0.02 0.02) = 0.080% HA PHE 45 - HB2 HIS 122 25.000% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.025% HA MET 92 - HB2 HIS 122 25.000% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 1571 (3.45, 3.45, 31.73 ppm): 1 diagonal assignment: * HB2 HIS 122 - HB2 HIS 122 (1.00) kept Peak 1572 (2.76, 3.45, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.977, support = 3.8, residual support = 58.2: * O T HB3 HIS 122 - HB2 HIS 122 20.000% * 86.7430% (1.00 10.0 10.00 3.82 60.52) = 86.743% kept QE LYS+ 121 - HB2 HIS 122 20.000% * 13.1765% (0.84 1.0 1.00 3.64 43.10) = 13.177% kept HB3 ASP- 78 - HB2 HIS 122 20.000% * 0.0357% (0.41 1.0 1.00 0.02 0.02) = 0.036% HG2 GLN 30 - HB2 HIS 122 20.000% * 0.0296% (0.34 1.0 1.00 0.02 0.02) = 0.030% HB3 ASN 28 - HB2 HIS 122 20.000% * 0.0152% (0.18 1.0 1.00 0.02 0.58) = 0.015% Peak 1573 (4.88, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.999, support = 3.87, residual support = 60.4: * O T HA HIS 122 - HB3 HIS 122 25.000% * 99.8702% (1.00 10.0 10.00 3.88 60.52) = 99.870% kept HA VAL 41 - HB3 HIS 122 25.000% * 0.0800% (0.80 1.0 1.00 0.02 0.02) = 0.080% HA PHE 45 - HB3 HIS 122 25.000% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.025% HA MET 92 - HB3 HIS 122 25.000% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 1574 (3.45, 2.76, 31.73 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 3.82, residual support = 60.4: * O T HB2 HIS 122 - HB3 HIS 122 33.333% * 99.8210% (1.00 10.0 10.00 3.82 60.52) = 99.821% kept HA LYS+ 112 - HB3 HIS 122 33.333% * 0.0895% (0.90 1.0 1.00 0.02 0.02) = 0.090% HB THR 46 - HB3 HIS 122 33.333% * 0.0895% (0.90 1.0 1.00 0.02 0.02) = 0.090% Peak 1575 (2.76, 2.76, 31.73 ppm): 1 diagonal assignment: * HB3 HIS 122 - HB3 HIS 122 (1.00) kept Peak 1576 (4.38, 4.38, 55.67 ppm): 1 diagonal assignment: * HA LEU 123 - HA LEU 123 (1.00) kept Peak 1577 (1.68, 4.38, 55.67 ppm): 12 chemical-shift based assignments, quality = 0.986, support = 6.21, residual support = 182.1: * O T HB2 LEU 123 - HA LEU 123 8.333% * 98.5720% (1.00 10.0 10.00 6.30 184.71) = 98.572% kept T QD LYS+ 106 - HA LEU 123 8.333% * 0.4419% (0.45 1.0 10.00 0.02 0.02) = 0.442% T QD LYS+ 99 - HA LEU 123 8.333% * 0.4052% (0.41 1.0 10.00 0.02 0.02) = 0.405% HG3 PRO 93 - HA LEU 123 8.333% * 0.0984% (1.00 1.0 1.00 0.02 0.02) = 0.098% QD LYS+ 102 - HA LEU 123 8.333% * 0.0910% (0.92 1.0 1.00 0.02 0.02) = 0.091% HD2 LYS+ 111 - HA LEU 123 8.333% * 0.0884% (0.90 1.0 1.00 0.02 0.02) = 0.088% HB3 MET 92 - HA LEU 123 8.333% * 0.0789% (0.80 1.0 1.00 0.02 0.02) = 0.079% HB2 LEU 73 - HA LEU 123 8.333% * 0.0638% (0.65 1.0 1.00 0.02 0.02) = 0.064% QD LYS+ 38 - HA LEU 123 8.333% * 0.0558% (0.57 1.0 1.00 0.02 0.02) = 0.056% HB VAL 83 - HA LEU 123 8.333% * 0.0405% (0.41 1.0 1.00 0.02 0.02) = 0.041% QD LYS+ 65 - HA LEU 123 8.333% * 0.0336% (0.34 1.0 1.00 0.02 0.67) = 0.034% HB2 LYS+ 121 - HA LEU 123 8.333% * 0.0304% (0.31 1.0 1.00 0.02 1.91) = 0.030% Peak 1578 (1.63, 4.38, 55.67 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 5.37, residual support = 184.1: * O T HB3 LEU 123 - HA LEU 123 16.667% * 99.6484% (1.00 10.0 10.00 5.38 184.71) = 99.648% kept QD LYS+ 33 - HA LEU 123 16.667% * 0.0996% (1.00 1.0 1.00 0.02 0.02) = 0.100% HD3 LYS+ 111 - HA LEU 123 16.667% * 0.0894% (0.90 1.0 1.00 0.02 0.02) = 0.089% QB ALA 57 - HA LEU 123 16.667% * 0.0864% (0.87 1.0 1.00 0.02 0.02) = 0.086% HD2 LYS+ 74 - HA LEU 123 16.667% * 0.0564% (0.57 1.0 1.00 0.02 0.02) = 0.056% HG3 ARG+ 54 - HA LEU 123 16.667% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 1579 (1.85, 4.38, 55.67 ppm): 14 chemical-shift based assignments, quality = 0.663, support = 5.18, residual support = 177.1: * O T HG LEU 123 - HA LEU 123 7.143% * 95.8509% (0.69 10.0 10.00 5.38 184.71) = 95.851% kept HB VAL 41 - HA LEU 123 7.143% * 1.8190% (0.28 1.0 1.00 0.94 0.50) = 1.819% kept HB ILE 103 - HA LEU 123 7.143% * 0.7503% (0.90 1.0 1.00 0.12 0.02) = 0.750% HG3 PRO 68 - HA LEU 123 7.143% * 0.5790% (0.92 1.0 1.00 0.09 0.02) = 0.579% T HB ILE 56 - HA LEU 123 7.143% * 0.2444% (0.18 1.0 10.00 0.02 0.02) = 0.244% HG2 ARG+ 54 - HA LEU 123 7.143% * 0.1210% (0.87 1.0 1.00 0.02 0.02) = 0.121% HB3 ASP- 105 - HA LEU 123 7.143% * 0.1166% (0.84 1.0 1.00 0.02 0.02) = 0.117% QB LYS+ 33 - HA LEU 123 7.143% * 0.1013% (0.73 1.0 1.00 0.02 0.02) = 0.101% HB3 PRO 52 - HA LEU 123 7.143% * 0.0959% (0.69 1.0 1.00 0.02 0.02) = 0.096% HB3 GLN 90 - HA LEU 123 7.143% * 0.0903% (0.65 1.0 1.00 0.02 0.02) = 0.090% QB LYS+ 81 - HA LEU 123 7.143% * 0.0790% (0.57 1.0 1.00 0.02 0.02) = 0.079% QB LYS+ 106 - HA LEU 123 7.143% * 0.0734% (0.53 1.0 1.00 0.02 0.02) = 0.073% HG12 ILE 103 - HA LEU 123 7.143% * 0.0574% (0.41 1.0 1.00 0.02 0.02) = 0.057% QB LYS+ 66 - HA LEU 123 7.143% * 0.0215% (0.15 1.0 1.00 0.02 0.02) = 0.022% Peak 1580 (0.86, 4.38, 55.67 ppm): 6 chemical-shift based assignments, quality = 0.984, support = 5.63, residual support = 179.2: * T QD1 LEU 123 - HA LEU 123 16.667% * 97.0042% (1.00 10.00 5.79 184.71) = 97.004% kept QG1 VAL 70 - HA LEU 123 16.667% * 1.5051% (0.92 1.00 0.34 0.02) = 1.505% kept HB3 LEU 104 - HA LEU 123 16.667% * 0.7581% (0.84 1.00 0.19 0.02) = 0.758% QD1 LEU 71 - HA LEU 123 16.667% * 0.3918% (1.00 1.00 0.08 0.02) = 0.392% QG1 VAL 18 - HA LEU 123 16.667% * 0.3078% (0.84 1.00 0.08 0.02) = 0.308% HB3 LEU 63 - HA LEU 123 16.667% * 0.0331% (0.34 1.00 0.02 0.02) = 0.033% Peak 1581 (0.82, 4.38, 55.67 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 4.97, residual support = 184.3: * T QD2 LEU 123 - HA LEU 123 33.333% * 99.7667% (1.00 10.00 4.98 184.71) = 99.767% kept HB3 LEU 104 - HA LEU 123 33.333% * 0.1847% (0.20 1.00 0.19 0.02) = 0.185% HG3 LYS+ 121 - HA LEU 123 33.333% * 0.0486% (0.49 1.00 0.02 1.91) = 0.049% Peak 1582 (4.38, 1.68, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.988, support = 6.13, residual support = 179.7: * O T HA LEU 123 - HB2 LEU 123 11.111% * 97.2842% (1.00 10.0 10.00 6.30 184.71) = 97.284% kept HA ASN 35 - HB2 LEU 123 11.111% * 1.5713% (0.97 1.0 1.00 0.33 0.02) = 1.571% kept T HA LYS+ 99 - HB2 LEU 123 11.111% * 0.8439% (0.87 1.0 10.00 0.02 0.02) = 0.844% HA ILE 56 - HB2 LEU 123 11.111% * 0.0954% (0.98 1.0 1.00 0.02 0.02) = 0.095% HA LEU 40 - HB2 LEU 123 11.111% * 0.0512% (0.53 1.0 1.00 0.02 0.48) = 0.051% HA ASP- 113 - HB2 LEU 123 11.111% * 0.0512% (0.53 1.0 1.00 0.02 0.02) = 0.051% HA PRO 58 - HB2 LEU 123 11.111% * 0.0365% (0.38 1.0 1.00 0.02 0.02) = 0.037% HA SER 13 - HB2 LEU 123 11.111% * 0.0332% (0.34 1.0 1.00 0.02 0.02) = 0.033% HA GLU- 15 - HB2 LEU 123 11.111% * 0.0332% (0.34 1.0 1.00 0.02 0.02) = 0.033% Peak 1583 (1.68, 1.68, 43.16 ppm): 1 diagonal assignment: * HB2 LEU 123 - HB2 LEU 123 (1.00) kept Peak 1585 (1.85, 1.68, 43.16 ppm): 14 chemical-shift based assignments, quality = 0.676, support = 5.42, residual support = 178.9: * O T HG LEU 123 - HB2 LEU 123 7.143% * 96.8571% (0.69 10.0 10.00 5.60 184.71) = 96.857% kept HB ILE 103 - HB2 LEU 123 7.143% * 1.1641% (0.90 1.0 1.00 0.18 0.02) = 1.164% kept T QB LYS+ 106 - HB2 LEU 123 7.143% * 0.7419% (0.53 1.0 10.00 0.02 0.02) = 0.742% T HB VAL 41 - HB2 LEU 123 7.143% * 0.3920% (0.28 1.0 10.00 0.02 0.50) = 0.392% HG3 PRO 68 - HB2 LEU 123 7.143% * 0.1302% (0.92 1.0 1.00 0.02 0.02) = 0.130% HG2 ARG+ 54 - HB2 LEU 123 7.143% * 0.1223% (0.87 1.0 1.00 0.02 0.02) = 0.122% HB3 ASP- 105 - HB2 LEU 123 7.143% * 0.1178% (0.84 1.0 1.00 0.02 0.02) = 0.118% QB LYS+ 33 - HB2 LEU 123 7.143% * 0.1024% (0.73 1.0 1.00 0.02 0.02) = 0.102% HB3 PRO 52 - HB2 LEU 123 7.143% * 0.0969% (0.69 1.0 1.00 0.02 0.02) = 0.097% HB3 GLN 90 - HB2 LEU 123 7.143% * 0.0912% (0.65 1.0 1.00 0.02 0.02) = 0.091% QB LYS+ 81 - HB2 LEU 123 7.143% * 0.0798% (0.57 1.0 1.00 0.02 0.02) = 0.080% HG12 ILE 103 - HB2 LEU 123 7.143% * 0.0580% (0.41 1.0 1.00 0.02 0.02) = 0.058% HB ILE 56 - HB2 LEU 123 7.143% * 0.0247% (0.18 1.0 1.00 0.02 0.02) = 0.025% QB LYS+ 66 - HB2 LEU 123 7.143% * 0.0218% (0.15 1.0 1.00 0.02 0.02) = 0.022% Peak 1586 (0.86, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 0.982, support = 5.78, residual support = 179.6: * O T QD1 LEU 123 - HB2 LEU 123 16.667% * 97.2614% (1.00 10.0 10.00 5.94 184.71) = 97.261% kept HB3 LEU 104 - HB2 LEU 123 16.667% * 1.1450% (0.84 1.0 1.00 0.28 0.02) = 1.145% kept QD1 LEU 71 - HB2 LEU 123 16.667% * 0.5765% (1.00 1.0 1.00 0.12 0.02) = 0.577% QG1 VAL 70 - HB2 LEU 123 16.667% * 0.5310% (0.92 1.0 1.00 0.12 0.02) = 0.531% QG1 VAL 18 - HB2 LEU 123 16.667% * 0.4529% (0.84 1.0 1.00 0.11 0.02) = 0.453% HB3 LEU 63 - HB2 LEU 123 16.667% * 0.0332% (0.34 1.0 1.00 0.02 0.02) = 0.033% Peak 1587 (0.82, 1.68, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 5.14, residual support = 183.3: * O T QD2 LEU 123 - HB2 LEU 123 33.333% * 99.2401% (1.00 10.0 10.00 5.18 184.71) = 99.240% kept T HG3 LYS+ 121 - HB2 LEU 123 33.333% * 0.4831% (0.49 1.0 10.00 0.02 1.91) = 0.483% HB3 LEU 104 - HB2 LEU 123 33.333% * 0.2768% (0.20 1.0 1.00 0.28 0.02) = 0.277% Peak 1594 (4.38, 1.85, 26.16 ppm): 9 chemical-shift based assignments, quality = 0.682, support = 5.27, residual support = 180.5: * O T HA LEU 123 - HG LEU 123 11.111% * 97.7333% (0.69 10.0 10.00 5.38 184.71) = 97.733% kept HA ASN 35 - HG LEU 123 11.111% * 1.5691% (0.66 1.0 1.00 0.33 0.02) = 1.569% kept HA LYS+ 99 - HG LEU 123 11.111% * 0.3956% (0.60 1.0 1.00 0.09 0.02) = 0.396% HA ILE 56 - HG LEU 123 11.111% * 0.0958% (0.67 1.0 1.00 0.02 0.02) = 0.096% HA LEU 40 - HG LEU 123 11.111% * 0.0514% (0.36 1.0 1.00 0.02 0.48) = 0.051% HA ASP- 113 - HG LEU 123 11.111% * 0.0514% (0.36 1.0 1.00 0.02 0.02) = 0.051% HA PRO 58 - HG LEU 123 11.111% * 0.0367% (0.26 1.0 1.00 0.02 0.02) = 0.037% HA SER 13 - HG LEU 123 11.111% * 0.0333% (0.23 1.0 1.00 0.02 0.02) = 0.033% HA GLU- 15 - HG LEU 123 11.111% * 0.0333% (0.23 1.0 1.00 0.02 0.02) = 0.033% Peak 1595 (1.68, 1.85, 26.16 ppm): 12 chemical-shift based assignments, quality = 0.663, support = 5.4, residual support = 178.2: * O T HB2 LEU 123 - HG LEU 123 8.333% * 96.4610% (0.69 10.0 10.00 5.60 184.71) = 96.461% kept T HG3 PRO 93 - HG LEU 123 8.333% * 0.9625% (0.69 1.0 10.00 0.02 0.02) = 0.962% T QD LYS+ 102 - HG LEU 123 8.333% * 0.8904% (0.63 1.0 10.00 0.02 0.02) = 0.890% T HD2 LYS+ 111 - HG LEU 123 8.333% * 0.8651% (0.62 1.0 10.00 0.02 0.02) = 0.865% T QD LYS+ 65 - HG LEU 123 8.333% * 0.3290% (0.23 1.0 10.00 0.02 0.67) = 0.329% QD LYS+ 99 - HG LEU 123 8.333% * 0.1851% (0.28 1.0 1.00 0.09 0.02) = 0.185% HB3 MET 92 - HG LEU 123 8.333% * 0.0772% (0.55 1.0 1.00 0.02 0.02) = 0.077% HB2 LEU 73 - HG LEU 123 8.333% * 0.0624% (0.44 1.0 1.00 0.02 0.02) = 0.062% QD LYS+ 38 - HG LEU 123 8.333% * 0.0546% (0.39 1.0 1.00 0.02 0.02) = 0.055% QD LYS+ 106 - HG LEU 123 8.333% * 0.0432% (0.31 1.0 1.00 0.02 0.02) = 0.043% HB VAL 83 - HG LEU 123 8.333% * 0.0397% (0.28 1.0 1.00 0.02 0.02) = 0.040% HB2 LYS+ 121 - HG LEU 123 8.333% * 0.0298% (0.21 1.0 1.00 0.02 1.91) = 0.030% Peak 1596 (1.63, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.672, support = 4.89, residual support = 180.7: * O T HB3 LEU 123 - HG LEU 123 16.667% * 97.8109% (0.69 10.0 10.00 5.00 184.71) = 97.811% kept T QD LYS+ 33 - HG LEU 123 16.667% * 0.9781% (0.69 1.0 10.00 0.02 0.02) = 0.978% T HD3 LYS+ 111 - HG LEU 123 16.667% * 0.8772% (0.62 1.0 10.00 0.02 0.02) = 0.877% T HG3 ARG+ 54 - HG LEU 123 16.667% * 0.1936% (0.14 1.0 10.00 0.02 0.02) = 0.194% QB ALA 57 - HG LEU 123 16.667% * 0.0848% (0.60 1.0 1.00 0.02 0.02) = 0.085% HD2 LYS+ 74 - HG LEU 123 16.667% * 0.0554% (0.39 1.0 1.00 0.02 0.02) = 0.055% Peak 1597 (1.85, 1.85, 26.16 ppm): 1 diagonal assignment: * HG LEU 123 - HG LEU 123 (0.47) kept Peak 1598 (0.86, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.674, support = 5.32, residual support = 181.2: * O T QD1 LEU 123 - HG LEU 123 16.667% * 98.1270% (0.69 10.0 10.00 5.42 184.71) = 98.127% kept HB3 LEU 104 - HG LEU 123 16.667% * 0.7669% (0.57 1.0 1.00 0.19 0.02) = 0.767% QD1 LEU 71 - HG LEU 123 16.667% * 0.3963% (0.69 1.0 1.00 0.08 0.02) = 0.396% QG1 VAL 70 - HG LEU 123 16.667% * 0.3650% (0.63 1.0 1.00 0.08 0.02) = 0.365% QG1 VAL 18 - HG LEU 123 16.667% * 0.3113% (0.57 1.0 1.00 0.08 0.02) = 0.311% HB3 LEU 63 - HG LEU 123 16.667% * 0.0335% (0.23 1.0 1.00 0.02 0.02) = 0.033% Peak 1599 (0.82, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 4.64, residual support = 184.3: * O T QD2 LEU 123 - HG LEU 123 33.333% * 99.7667% (0.69 10.0 10.00 4.65 184.71) = 99.767% kept HB3 LEU 104 - HG LEU 123 33.333% * 0.1847% (0.14 1.0 1.00 0.19 0.02) = 0.185% HG3 LYS+ 121 - HG LEU 123 33.333% * 0.0486% (0.33 1.0 1.00 0.02 1.91) = 0.049% Peak 1600 (4.38, 0.86, 26.01 ppm): 9 chemical-shift based assignments, quality = 0.996, support = 5.68, residual support = 181.1: * T HA LEU 123 - QD1 LEU 123 11.111% * 98.0227% (1.00 10.00 5.79 184.71) = 98.023% kept HA ASN 35 - QD1 LEU 123 11.111% * 1.5894% (0.97 1.00 0.34 0.02) = 1.589% kept HA ILE 56 - QD1 LEU 123 11.111% * 0.0961% (0.98 1.00 0.02 0.02) = 0.096% HA LYS+ 99 - QD1 LEU 123 11.111% * 0.0850% (0.87 1.00 0.02 0.02) = 0.085% HA LEU 40 - QD1 LEU 123 11.111% * 0.0516% (0.53 1.00 0.02 0.48) = 0.052% HA ASP- 113 - QD1 LEU 123 11.111% * 0.0516% (0.53 1.00 0.02 0.02) = 0.052% HA PRO 58 - QD1 LEU 123 11.111% * 0.0368% (0.38 1.00 0.02 0.02) = 0.037% HA SER 13 - QD1 LEU 123 11.111% * 0.0334% (0.34 1.00 0.02 0.02) = 0.033% HA GLU- 15 - QD1 LEU 123 11.111% * 0.0334% (0.34 1.00 0.02 0.02) = 0.033% Peak 1601 (1.68, 0.86, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.967, support = 5.77, residual support = 176.5: * O T HB2 LEU 123 - QD1 LEU 123 8.333% * 95.5046% (1.00 10.0 10.00 5.94 184.71) = 95.505% kept HB2 LYS+ 121 - QD1 LEU 123 8.333% * 3.8800% (0.31 1.0 1.00 2.63 1.91) = 3.880% kept HG3 PRO 93 - QD1 LEU 123 8.333% * 0.0953% (1.00 1.0 1.00 0.02 0.02) = 0.095% QD LYS+ 102 - QD1 LEU 123 8.333% * 0.0882% (0.92 1.0 1.00 0.02 0.02) = 0.088% HD2 LYS+ 111 - QD1 LEU 123 8.333% * 0.0857% (0.90 1.0 1.00 0.02 0.02) = 0.086% HB3 MET 92 - QD1 LEU 123 8.333% * 0.0765% (0.80 1.0 1.00 0.02 0.02) = 0.076% HB2 LEU 73 - QD1 LEU 123 8.333% * 0.0618% (0.65 1.0 1.00 0.02 0.02) = 0.062% QD LYS+ 38 - QD1 LEU 123 8.333% * 0.0541% (0.57 1.0 1.00 0.02 0.02) = 0.054% QD LYS+ 106 - QD1 LEU 123 8.333% * 0.0428% (0.45 1.0 1.00 0.02 0.02) = 0.043% QD LYS+ 99 - QD1 LEU 123 8.333% * 0.0393% (0.41 1.0 1.00 0.02 0.02) = 0.039% HB VAL 83 - QD1 LEU 123 8.333% * 0.0393% (0.41 1.0 1.00 0.02 0.02) = 0.039% QD LYS+ 65 - QD1 LEU 123 8.333% * 0.0326% (0.34 1.0 1.00 0.02 0.67) = 0.033% Peak 1602 (1.63, 0.86, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 5.23, residual support = 184.1: * O T HB3 LEU 123 - QD1 LEU 123 16.667% * 99.6484% (1.00 10.0 10.00 5.25 184.71) = 99.648% kept QD LYS+ 33 - QD1 LEU 123 16.667% * 0.0996% (1.00 1.0 1.00 0.02 0.02) = 0.100% HD3 LYS+ 111 - QD1 LEU 123 16.667% * 0.0894% (0.90 1.0 1.00 0.02 0.02) = 0.089% QB ALA 57 - QD1 LEU 123 16.667% * 0.0864% (0.87 1.0 1.00 0.02 0.02) = 0.086% HD2 LYS+ 74 - QD1 LEU 123 16.667% * 0.0564% (0.57 1.0 1.00 0.02 0.02) = 0.056% HG3 ARG+ 54 - QD1 LEU 123 16.667% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 1603 (1.85, 0.86, 26.01 ppm): 14 chemical-shift based assignments, quality = 0.679, support = 5.36, residual support = 182.7: * O T HG LEU 123 - QD1 LEU 123 7.143% * 98.8924% (0.69 10.0 10.00 5.42 184.71) = 98.892% kept HG3 PRO 68 - QD1 LEU 123 7.143% * 0.1329% (0.92 1.0 1.00 0.02 0.02) = 0.133% HB ILE 103 - QD1 LEU 123 7.143% * 0.1291% (0.90 1.0 1.00 0.02 0.02) = 0.129% HG2 ARG+ 54 - QD1 LEU 123 7.143% * 0.1249% (0.87 1.0 1.00 0.02 0.02) = 0.125% HB3 ASP- 105 - QD1 LEU 123 7.143% * 0.1203% (0.84 1.0 1.00 0.02 0.02) = 0.120% QB LYS+ 33 - QD1 LEU 123 7.143% * 0.1045% (0.73 1.0 1.00 0.02 0.02) = 0.105% HB3 PRO 52 - QD1 LEU 123 7.143% * 0.0989% (0.69 1.0 1.00 0.02 0.02) = 0.099% HB3 GLN 90 - QD1 LEU 123 7.143% * 0.0931% (0.65 1.0 1.00 0.02 0.02) = 0.093% QB LYS+ 81 - QD1 LEU 123 7.143% * 0.0815% (0.57 1.0 1.00 0.02 0.02) = 0.082% QB LYS+ 106 - QD1 LEU 123 7.143% * 0.0757% (0.53 1.0 1.00 0.02 0.02) = 0.076% HG12 ILE 103 - QD1 LEU 123 7.143% * 0.0592% (0.41 1.0 1.00 0.02 0.02) = 0.059% HB VAL 41 - QD1 LEU 123 7.143% * 0.0400% (0.28 1.0 1.00 0.02 0.50) = 0.040% HB ILE 56 - QD1 LEU 123 7.143% * 0.0252% (0.18 1.0 1.00 0.02 0.02) = 0.025% QB LYS+ 66 - QD1 LEU 123 7.143% * 0.0222% (0.15 1.0 1.00 0.02 0.02) = 0.022% Peak 1604 (0.86, 0.86, 26.01 ppm): 1 diagonal assignment: * QD1 LEU 123 - QD1 LEU 123 (1.00) kept Peak 1605 (0.82, 0.86, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.989, support = 4.79, residual support = 181.2: * O T QD2 LEU 123 - QD1 LEU 123 33.333% * 98.0907% (1.00 10.0 10.00 4.87 184.71) = 98.091% kept HG3 LYS+ 121 - QD1 LEU 123 33.333% * 1.7151% (0.49 1.0 1.00 0.72 1.91) = 1.715% kept T HB3 LEU 104 - QD1 LEU 123 33.333% * 0.1941% (0.20 1.0 10.00 0.02 0.02) = 0.194% Peak 1606 (4.38, 0.82, 23.66 ppm): 9 chemical-shift based assignments, quality = 0.984, support = 4.9, residual support = 181.7: * T HA LEU 123 - QD2 LEU 123 11.111% * 98.3843% (1.00 10.00 4.98 184.71) = 98.384% kept HA ASN 35 - QD2 LEU 123 11.111% * 0.9339% (0.97 1.00 0.20 0.02) = 0.934% HA PRO 58 - QD2 LEU 123 11.111% * 0.3293% (0.38 1.00 0.18 0.02) = 0.329% HA ILE 56 - QD2 LEU 123 11.111% * 0.0964% (0.98 1.00 0.02 0.02) = 0.096% HA LYS+ 99 - QD2 LEU 123 11.111% * 0.0853% (0.87 1.00 0.02 0.02) = 0.085% HA LEU 40 - QD2 LEU 123 11.111% * 0.0518% (0.53 1.00 0.02 0.48) = 0.052% HA ASP- 113 - QD2 LEU 123 11.111% * 0.0518% (0.53 1.00 0.02 0.02) = 0.052% HA SER 13 - QD2 LEU 123 11.111% * 0.0336% (0.34 1.00 0.02 0.02) = 0.034% HA GLU- 15 - QD2 LEU 123 11.111% * 0.0336% (0.34 1.00 0.02 0.02) = 0.034% Peak 1607 (1.68, 0.82, 23.66 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 5.13, residual support = 183.0: * O T HB2 LEU 123 - QD2 LEU 123 8.333% * 99.0560% (1.00 10.0 10.00 5.18 184.71) = 99.056% kept T HB2 LYS+ 121 - QD2 LEU 123 8.333% * 0.3057% (0.31 1.0 10.00 0.02 1.91) = 0.306% HG3 PRO 93 - QD2 LEU 123 8.333% * 0.0988% (1.00 1.0 1.00 0.02 0.02) = 0.099% QD LYS+ 102 - QD2 LEU 123 8.333% * 0.0914% (0.92 1.0 1.00 0.02 0.02) = 0.091% HD2 LYS+ 111 - QD2 LEU 123 8.333% * 0.0888% (0.90 1.0 1.00 0.02 0.02) = 0.089% HB3 MET 92 - QD2 LEU 123 8.333% * 0.0793% (0.80 1.0 1.00 0.02 0.02) = 0.079% HB2 LEU 73 - QD2 LEU 123 8.333% * 0.0641% (0.65 1.0 1.00 0.02 0.02) = 0.064% QD LYS+ 38 - QD2 LEU 123 8.333% * 0.0561% (0.57 1.0 1.00 0.02 0.02) = 0.056% QD LYS+ 106 - QD2 LEU 123 8.333% * 0.0444% (0.45 1.0 1.00 0.02 0.02) = 0.044% QD LYS+ 99 - QD2 LEU 123 8.333% * 0.0407% (0.41 1.0 1.00 0.02 0.02) = 0.041% HB VAL 83 - QD2 LEU 123 8.333% * 0.0407% (0.41 1.0 1.00 0.02 0.02) = 0.041% QD LYS+ 65 - QD2 LEU 123 8.333% * 0.0338% (0.34 1.0 1.00 0.02 0.67) = 0.034% Peak 1608 (1.63, 0.82, 23.66 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 4.51, residual support = 184.1: * O T HB3 LEU 123 - QD2 LEU 123 16.667% * 99.6484% (1.00 10.0 10.00 4.53 184.71) = 99.648% kept QD LYS+ 33 - QD2 LEU 123 16.667% * 0.0996% (1.00 1.0 1.00 0.02 0.02) = 0.100% HD3 LYS+ 111 - QD2 LEU 123 16.667% * 0.0894% (0.90 1.0 1.00 0.02 0.02) = 0.089% QB ALA 57 - QD2 LEU 123 16.667% * 0.0864% (0.87 1.0 1.00 0.02 0.02) = 0.086% HD2 LYS+ 74 - QD2 LEU 123 16.667% * 0.0564% (0.57 1.0 1.00 0.02 0.02) = 0.056% HG3 ARG+ 54 - QD2 LEU 123 16.667% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 1609 (1.85, 0.82, 23.66 ppm): 14 chemical-shift based assignments, quality = 0.68, support = 4.46, residual support = 176.5: * O T HG LEU 123 - QD2 LEU 123 7.143% * 95.5769% (0.69 10.0 10.00 4.65 184.71) = 95.577% kept QB LYS+ 33 - QD2 LEU 123 7.143% * 3.2343% (0.73 1.0 1.00 0.64 0.02) = 3.234% kept T HB ILE 56 - QD2 LEU 123 7.143% * 0.2437% (0.18 1.0 10.00 0.02 0.02) = 0.244% HG3 PRO 68 - QD2 LEU 123 7.143% * 0.1284% (0.92 1.0 1.00 0.02 0.02) = 0.128% HB ILE 103 - QD2 LEU 123 7.143% * 0.1248% (0.90 1.0 1.00 0.02 0.02) = 0.125% HG2 ARG+ 54 - QD2 LEU 123 7.143% * 0.1207% (0.87 1.0 1.00 0.02 0.02) = 0.121% HB3 ASP- 105 - QD2 LEU 123 7.143% * 0.1162% (0.84 1.0 1.00 0.02 0.02) = 0.116% HB3 PRO 52 - QD2 LEU 123 7.143% * 0.0956% (0.69 1.0 1.00 0.02 0.02) = 0.096% HB3 GLN 90 - QD2 LEU 123 7.143% * 0.0900% (0.65 1.0 1.00 0.02 0.02) = 0.090% QB LYS+ 81 - QD2 LEU 123 7.143% * 0.0788% (0.57 1.0 1.00 0.02 0.02) = 0.079% QB LYS+ 106 - QD2 LEU 123 7.143% * 0.0732% (0.53 1.0 1.00 0.02 0.02) = 0.073% HG12 ILE 103 - QD2 LEU 123 7.143% * 0.0572% (0.41 1.0 1.00 0.02 0.02) = 0.057% HB VAL 41 - QD2 LEU 123 7.143% * 0.0387% (0.28 1.0 1.00 0.02 0.50) = 0.039% QB LYS+ 66 - QD2 LEU 123 7.143% * 0.0215% (0.15 1.0 1.00 0.02 0.02) = 0.021% Peak 1610 (0.86, 0.82, 23.66 ppm): 6 chemical-shift based assignments, quality = 0.989, support = 4.77, residual support = 181.0: * O T QD1 LEU 123 - QD2 LEU 123 16.667% * 98.0018% (1.00 10.0 10.00 4.87 184.71) = 98.002% kept HB3 LEU 104 - QD2 LEU 123 16.667% * 1.1226% (0.84 1.0 1.00 0.27 0.02) = 1.123% kept QD1 LEU 71 - QD2 LEU 123 16.667% * 0.3958% (1.00 1.0 1.00 0.08 0.02) = 0.396% QG1 VAL 70 - QD2 LEU 123 16.667% * 0.3645% (0.92 1.0 1.00 0.08 0.02) = 0.365% QG1 VAL 18 - QD2 LEU 123 16.667% * 0.0819% (0.84 1.0 1.00 0.02 0.02) = 0.082% HB3 LEU 63 - QD2 LEU 123 16.667% * 0.0334% (0.34 1.0 1.00 0.02 0.02) = 0.033% Peak 1611 (0.82, 0.82, 23.66 ppm): 1 diagonal assignment: * QD2 LEU 123 - QD2 LEU 123 (1.00) kept Peak 1612 (4.11, 4.11, 54.16 ppm): 2 diagonal assignments: * HA ALA 124 - HA ALA 124 (1.00) kept HA ALA 34 - HA ALA 34 (0.04) kept Peak 1614 (1.35, 4.11, 54.16 ppm): 30 chemical-shift based assignments, quality = 0.942, support = 0.883, residual support = 6.43: * O T QB ALA 124 - HA ALA 124 3.333% * 81.3042% (1.00 10.0 10.00 1.00 7.70) = 81.304% kept T QB ALA 84 - HA ALA 124 3.333% * 13.6372% (0.92 1.0 10.00 0.36 0.02) = 13.637% kept T QB ALA 84 - HA ALA 34 3.333% * 1.9786% (0.11 1.0 10.00 0.46 0.10) = 1.979% kept T HB2 LEU 31 - HA ALA 34 3.333% * 1.8612% (0.07 1.0 10.00 0.61 8.52) = 1.861% kept T HB2 LEU 31 - HA ALA 124 3.333% * 0.5260% (0.65 1.0 10.00 0.02 0.02) = 0.526% T QB ALA 124 - HA ALA 34 3.333% * 0.0941% (0.12 1.0 10.00 0.02 0.02) = 0.094% HG LEU 98 - HA ALA 124 3.333% * 0.0797% (0.98 1.0 1.00 0.02 0.02) = 0.080% HB3 ASP- 44 - HA ALA 124 3.333% * 0.0785% (0.97 1.0 1.00 0.02 0.02) = 0.078% HB2 LEU 63 - HA ALA 124 3.333% * 0.0729% (0.90 1.0 1.00 0.02 0.02) = 0.073% HB3 PRO 93 - HA ALA 124 3.333% * 0.0729% (0.90 1.0 1.00 0.02 0.02) = 0.073% HB3 LEU 80 - HA ALA 124 3.333% * 0.0651% (0.80 1.0 1.00 0.02 0.02) = 0.065% HG2 LYS+ 111 - HA ALA 124 3.333% * 0.0460% (0.57 1.0 1.00 0.02 0.02) = 0.046% HG3 LYS+ 106 - HA ALA 124 3.333% * 0.0277% (0.34 1.0 1.00 0.02 0.02) = 0.028% HG2 LYS+ 99 - HA ALA 124 3.333% * 0.0251% (0.31 1.0 1.00 0.02 0.02) = 0.025% HB2 LYS+ 112 - HA ALA 124 3.333% * 0.0203% (0.25 1.0 1.00 0.02 0.02) = 0.020% HG2 LYS+ 38 - HA ALA 124 3.333% * 0.0181% (0.22 1.0 1.00 0.02 0.02) = 0.018% HG3 LYS+ 102 - HA ALA 124 3.333% * 0.0161% (0.20 1.0 1.00 0.02 0.02) = 0.016% HB3 LEU 73 - HA ALA 124 3.333% * 0.0142% (0.18 1.0 1.00 0.02 0.02) = 0.014% HG LEU 98 - HA ALA 34 3.333% * 0.0092% (0.11 1.0 1.00 0.02 0.02) = 0.009% HB3 ASP- 44 - HA ALA 34 3.333% * 0.0091% (0.11 1.0 1.00 0.02 0.02) = 0.009% HB2 LEU 63 - HA ALA 34 3.333% * 0.0084% (0.10 1.0 1.00 0.02 0.02) = 0.008% HB3 PRO 93 - HA ALA 34 3.333% * 0.0084% (0.10 1.0 1.00 0.02 0.02) = 0.008% HB3 LEU 80 - HA ALA 34 3.333% * 0.0075% (0.09 1.0 1.00 0.02 0.02) = 0.008% HG2 LYS+ 111 - HA ALA 34 3.333% * 0.0053% (0.07 1.0 1.00 0.02 0.02) = 0.005% HG3 LYS+ 106 - HA ALA 34 3.333% * 0.0032% (0.04 1.0 1.00 0.02 0.02) = 0.003% HG2 LYS+ 99 - HA ALA 34 3.333% * 0.0029% (0.04 1.0 1.00 0.02 0.02) = 0.003% HB2 LYS+ 112 - HA ALA 34 3.333% * 0.0023% (0.03 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 38 - HA ALA 34 3.333% * 0.0021% (0.03 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 102 - HA ALA 34 3.333% * 0.0019% (0.02 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 73 - HA ALA 34 3.333% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 1629 (1.35, 1.35, 20.20 ppm): 1 diagonal assignment: * QB ALA 124 - QB ALA 124 (1.00) kept Peak 1630 (4.11, 1.35, 20.20 ppm): 8 chemical-shift based assignments, quality = 0.988, support = 0.988, residual support = 7.61: * O T HA ALA 124 - QB ALA 124 12.500% * 98.8388% (1.00 10.0 10.00 1.00 7.70) = 98.839% kept T HA ASN 28 - QB ALA 124 12.500% * 0.5200% (0.53 1.0 10.00 0.02 0.02) = 0.520% T HA ALA 34 - QB ALA 124 12.500% * 0.3371% (0.34 1.0 10.00 0.02 0.02) = 0.337% HA ARG+ 54 - QB ALA 124 12.500% * 0.0969% (0.98 1.0 1.00 0.02 0.02) = 0.097% HA LYS+ 81 - QB ALA 124 12.500% * 0.0755% (0.76 1.0 1.00 0.02 0.02) = 0.076% HA GLU- 36 - QB ALA 124 12.500% * 0.0639% (0.65 1.0 1.00 0.02 0.02) = 0.064% HA LEU 115 - QB ALA 124 12.500% * 0.0481% (0.49 1.0 1.00 0.02 0.02) = 0.048% HA1 GLY 101 - QB ALA 124 12.500% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 1633 (1.63, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 0.975, support = 5.46, residual support = 180.1: * O T HB3 LEU 123 - HB2 LEU 123 16.667% * 97.4949% (1.00 10.0 10.00 5.60 184.71) = 97.495% kept T QD LYS+ 33 - HB2 LEU 123 16.667% * 0.9749% (1.00 1.0 10.00 0.02 0.02) = 0.975% T HD3 LYS+ 111 - HB2 LEU 123 16.667% * 0.8744% (0.90 1.0 10.00 0.02 0.02) = 0.874% T HD2 LYS+ 74 - HB2 LEU 123 16.667% * 0.5520% (0.57 1.0 10.00 0.02 0.02) = 0.552% QB ALA 57 - HB2 LEU 123 16.667% * 0.0846% (0.87 1.0 1.00 0.02 0.02) = 0.085% HG3 ARG+ 54 - HB2 LEU 123 16.667% * 0.0193% (0.20 1.0 1.00 0.02 0.02) = 0.019% Peak 1634 (1.63, 1.63, 43.16 ppm): 1 diagonal assignment: * HB3 LEU 123 - HB3 LEU 123 (1.00) kept Peak 1635 (1.68, 1.63, 43.16 ppm): 12 chemical-shift based assignments, quality = 0.947, support = 5.33, residual support = 175.3: O T HB2 LEU 123 - HB3 LEU 123 8.333% * 94.9075% (0.99 10.0 10.00 5.60 184.71) = 94.908% kept HB2 LYS+ 121 - HB3 LEU 123 8.333% * 1.6015% (0.38 1.0 1.00 0.89 1.91) = 1.601% kept T QD LYS+ 102 - HB3 LEU 123 8.333% * 0.9241% (0.97 1.0 10.00 0.02 0.02) = 0.924% T HD2 LYS+ 111 - HB3 LEU 123 8.333% * 0.7998% (0.84 1.0 10.00 0.02 0.02) = 0.800% T QD LYS+ 38 - HB3 LEU 123 8.333% * 0.6194% (0.65 1.0 10.00 0.02 0.02) = 0.619% T HB VAL 83 - HB3 LEU 123 8.333% * 0.4661% (0.49 1.0 10.00 0.02 0.02) = 0.466% T QD LYS+ 65 - HB3 LEU 123 8.333% * 0.3937% (0.41 1.0 10.00 0.02 0.67) = 0.394% HG3 PRO 93 - HB3 LEU 123 8.333% * 0.0955% (1.00 1.0 1.00 0.02 0.02) = 0.096% HB3 MET 92 - HB3 LEU 123 8.333% * 0.0695% (0.73 1.0 1.00 0.02 0.02) = 0.070% HB2 LEU 73 - HB3 LEU 123 8.333% * 0.0542% (0.57 1.0 1.00 0.02 0.02) = 0.054% QD LYS+ 106 - HB3 LEU 123 8.333% * 0.0359% (0.38 1.0 1.00 0.02 0.02) = 0.036% QD LYS+ 99 - HB3 LEU 123 8.333% * 0.0327% (0.34 1.0 1.00 0.02 0.02) = 0.033% Peak 1636 (0.86, 1.63, 43.16 ppm): 6 chemical-shift based assignments, quality = 0.981, support = 5.15, residual support = 181.2: * O T QD1 LEU 123 - HB3 LEU 123 16.667% * 98.1270% (1.00 10.0 10.00 5.25 184.71) = 98.127% kept HB3 LEU 104 - HB3 LEU 123 16.667% * 0.7669% (0.84 1.0 1.00 0.19 0.02) = 0.767% QD1 LEU 71 - HB3 LEU 123 16.667% * 0.3963% (1.00 1.0 1.00 0.08 0.02) = 0.396% QG1 VAL 70 - HB3 LEU 123 16.667% * 0.3650% (0.92 1.0 1.00 0.08 0.02) = 0.365% QG1 VAL 18 - HB3 LEU 123 16.667% * 0.3113% (0.84 1.0 1.00 0.08 0.02) = 0.311% HB3 LEU 63 - HB3 LEU 123 16.667% * 0.0335% (0.34 1.0 1.00 0.02 0.02) = 0.033% Peak 1637 (0.82, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 4.52, residual support = 184.3: * O T QD2 LEU 123 - HB3 LEU 123 33.333% * 99.7667% (1.00 10.0 10.00 4.53 184.71) = 99.767% kept HB3 LEU 104 - HB3 LEU 123 33.333% * 0.1847% (0.20 1.0 1.00 0.19 0.02) = 0.185% HG3 LYS+ 121 - HB3 LEU 123 33.333% * 0.0486% (0.49 1.0 1.00 0.02 1.91) = 0.049% Peak 1638 (1.85, 1.63, 43.16 ppm): 14 chemical-shift based assignments, quality = 0.71, support = 3.98, residual support = 144.4: * O T HG LEU 123 - HB3 LEU 123 7.143% * 78.1989% (0.69 10.0 10.00 5.00 184.71) = 78.199% kept T HG2 ARG+ 54 - HB3 LEU 123 7.143% * 18.8242% (0.87 1.0 10.00 0.38 0.02) = 18.824% kept T HG3 PRO 68 - HB3 LEU 123 7.143% * 1.0509% (0.92 1.0 10.00 0.02 0.02) = 1.051% kept T QB LYS+ 33 - HB3 LEU 123 7.143% * 0.8267% (0.73 1.0 10.00 0.02 0.02) = 0.827% HB ILE 103 - HB3 LEU 123 7.143% * 0.6121% (0.90 1.0 1.00 0.12 0.02) = 0.612% HB3 ASP- 105 - HB3 LEU 123 7.143% * 0.0951% (0.84 1.0 1.00 0.02 0.02) = 0.095% HB3 PRO 52 - HB3 LEU 123 7.143% * 0.0782% (0.69 1.0 1.00 0.02 0.02) = 0.078% HB3 GLN 90 - HB3 LEU 123 7.143% * 0.0736% (0.65 1.0 1.00 0.02 0.02) = 0.074% QB LYS+ 81 - HB3 LEU 123 7.143% * 0.0645% (0.57 1.0 1.00 0.02 0.02) = 0.064% QB LYS+ 106 - HB3 LEU 123 7.143% * 0.0599% (0.53 1.0 1.00 0.02 0.02) = 0.060% HG12 ILE 103 - HB3 LEU 123 7.143% * 0.0468% (0.41 1.0 1.00 0.02 0.02) = 0.047% HB VAL 41 - HB3 LEU 123 7.143% * 0.0317% (0.28 1.0 1.00 0.02 0.50) = 0.032% HB ILE 56 - HB3 LEU 123 7.143% * 0.0199% (0.18 1.0 1.00 0.02 0.02) = 0.020% QB LYS+ 66 - HB3 LEU 123 7.143% * 0.0176% (0.15 1.0 1.00 0.02 0.02) = 0.018% Peak 1639 (4.38, 1.63, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.996, support = 5.28, residual support = 181.0: * O T HA LEU 123 - HB3 LEU 123 11.111% * 98.0068% (1.00 10.0 10.00 5.38 184.71) = 98.007% kept HA ASN 35 - HB3 LEU 123 11.111% * 1.6054% (0.97 1.0 1.00 0.34 0.02) = 1.605% kept HA ILE 56 - HB3 LEU 123 11.111% * 0.0961% (0.98 1.0 1.00 0.02 0.02) = 0.096% HA LYS+ 99 - HB3 LEU 123 11.111% * 0.0850% (0.87 1.0 1.00 0.02 0.02) = 0.085% HA LEU 40 - HB3 LEU 123 11.111% * 0.0516% (0.53 1.0 1.00 0.02 0.48) = 0.052% HA ASP- 113 - HB3 LEU 123 11.111% * 0.0516% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA PRO 58 - HB3 LEU 123 11.111% * 0.0368% (0.38 1.0 1.00 0.02 0.02) = 0.037% HA SER 13 - HB3 LEU 123 11.111% * 0.0334% (0.34 1.0 1.00 0.02 0.02) = 0.033% HA GLU- 15 - HB3 LEU 123 11.111% * 0.0334% (0.34 1.0 1.00 0.02 0.02) = 0.033% Peak 1657 (1.50, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 0.837, support = 5.66, residual support = 258.7: * O HD2 LYS+ 121 - HD3 LYS+ 121 10.000% * 75.1508% (1.00 10.0 5.45 263.05) = 75.151% kept O HB3 LYS+ 121 - HD3 LYS+ 121 10.000% * 23.1951% (0.31 10.0 6.74 263.05) = 23.195% kept QG2 THR 26 - HD3 LYS+ 121 10.000% * 1.3941% (0.97 1.0 0.38 0.02) = 1.394% kept HG2 LYS+ 65 - HD3 LYS+ 121 10.000% * 0.0745% (0.99 1.0 0.02 0.02) = 0.074% QD LYS+ 66 - HD3 LYS+ 121 10.000% * 0.0602% (0.80 1.0 0.02 0.02) = 0.060% HB2 LYS+ 74 - HD3 LYS+ 121 10.000% * 0.0574% (0.76 1.0 0.02 0.18) = 0.057% HG LEU 104 - HD3 LYS+ 121 10.000% * 0.0232% (0.31 1.0 0.02 0.02) = 0.023% HB3 LYS+ 111 - HD3 LYS+ 121 10.000% * 0.0167% (0.22 1.0 0.02 0.29) = 0.017% HD3 LYS+ 74 - HD3 LYS+ 121 10.000% * 0.0149% (0.20 1.0 0.02 0.18) = 0.015% HB3 LEU 40 - HD3 LYS+ 121 10.000% * 0.0132% (0.18 1.0 0.02 0.02) = 0.013% Peak 1658 (1.41, 1.41, 29.95 ppm): 1 diagonal assignment: * HD3 LYS+ 121 - HD3 LYS+ 121 (1.00) kept Peak 1659 (1.15, 1.41, 29.95 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 6.39, residual support = 262.3: * O HG2 LYS+ 121 - HD3 LYS+ 121 16.667% * 99.7211% (1.00 10.0 6.41 263.05) = 99.721% kept QG2 VAL 107 - HD3 LYS+ 121 16.667% * 0.0921% (0.92 1.0 0.02 0.02) = 0.092% QB ALA 20 - HD3 LYS+ 121 16.667% * 0.0799% (0.80 1.0 0.02 0.02) = 0.080% HG13 ILE 103 - HD3 LYS+ 121 16.667% * 0.0485% (0.49 1.0 0.02 0.02) = 0.049% HG13 ILE 119 - HD3 LYS+ 121 16.667% * 0.0308% (0.31 1.0 0.02 3.77) = 0.031% HB3 LEU 31 - HD3 LYS+ 121 16.667% * 0.0277% (0.28 1.0 0.02 0.02) = 0.028% Peak 1660 (0.80, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 0.984, support = 5.89, residual support = 253.7: * O T HG3 LYS+ 121 - HD3 LYS+ 121 20.000% * 96.4413% (1.00 10.0 10.00 6.10 263.05) = 96.441% kept T QD1 ILE 56 - HD3 LYS+ 121 20.000% * 3.1613% (0.61 1.0 10.00 0.11 0.02) = 3.161% kept T QD2 LEU 73 - HD3 LYS+ 121 20.000% * 0.3290% (0.34 1.0 10.00 0.02 0.24) = 0.329% QD2 LEU 123 - HD3 LYS+ 121 20.000% * 0.0469% (0.49 1.0 1.00 0.02 1.91) = 0.047% HG LEU 31 - HD3 LYS+ 121 20.000% * 0.0215% (0.22 1.0 1.00 0.02 0.02) = 0.021% Peak 1661 (1.66, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 0.992, support = 6.97, residual support = 261.0: * O HB2 LYS+ 121 - HD3 LYS+ 121 10.000% * 99.2313% (1.00 10.0 1.00 7.02 263.05) = 99.231% kept T HD3 LYS+ 111 - HD3 LYS+ 121 10.000% * 0.2759% (0.28 1.0 10.00 0.02 0.29) = 0.276% QD LYS+ 65 - HD3 LYS+ 121 10.000% * 0.0990% (1.00 1.0 1.00 0.02 0.02) = 0.099% HB VAL 83 - HD3 LYS+ 121 10.000% * 0.0973% (0.98 1.0 1.00 0.02 0.02) = 0.097% QD LYS+ 38 - HD3 LYS+ 121 10.000% * 0.0890% (0.90 1.0 1.00 0.02 0.02) = 0.089% HD2 LYS+ 74 - HD3 LYS+ 121 10.000% * 0.0602% (0.61 1.0 1.00 0.02 0.18) = 0.060% QD LYS+ 102 - HD3 LYS+ 121 10.000% * 0.0522% (0.53 1.0 1.00 0.02 0.02) = 0.052% HG3 PRO 93 - HD3 LYS+ 121 10.000% * 0.0338% (0.34 1.0 1.00 0.02 0.02) = 0.034% HB2 LEU 123 - HD3 LYS+ 121 10.000% * 0.0306% (0.31 1.0 1.00 0.02 1.91) = 0.031% QB ALA 57 - HD3 LYS+ 121 10.000% * 0.0306% (0.31 1.0 1.00 0.02 0.02) = 0.031% Peak 1662 (2.75, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 0.963, support = 4.86, residual support = 219.8: * O QE LYS+ 121 - HD3 LYS+ 121 20.000% * 80.9219% (1.00 10.0 5.04 263.05) = 80.922% kept HB3 HIS 122 - HD3 LYS+ 121 20.000% * 15.8498% (0.84 1.0 4.69 43.10) = 15.850% kept HG2 GLN 30 - HD3 LYS+ 121 20.000% * 3.0609% (0.69 1.0 1.10 4.21) = 3.061% kept HB3 ASN 28 - HD3 LYS+ 121 20.000% * 0.1550% (0.45 1.0 0.09 0.02) = 0.155% HB3 ASP- 78 - HD3 LYS+ 121 20.000% * 0.0125% (0.15 1.0 0.02 0.02) = 0.012% Peak 1663 (3.94, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 0.967, support = 5.85, residual support = 233.2: * T HA LYS+ 121 - HD3 LYS+ 121 10.000% * 88.3882% (1.00 10.00 6.22 263.05) = 88.388% kept HA ALA 120 - HD3 LYS+ 121 10.000% * 10.8804% (0.76 1.00 3.22 6.30) = 10.880% kept T HA LYS+ 65 - HD3 LYS+ 121 10.000% * 0.3015% (0.34 10.00 0.02 0.02) = 0.301% HB THR 94 - HD3 LYS+ 121 10.000% * 0.0876% (0.99 1.00 0.02 0.02) = 0.088% HA2 GLY 51 - HD3 LYS+ 121 10.000% * 0.0876% (0.99 1.00 0.02 0.02) = 0.088% QB SER 48 - HD3 LYS+ 121 10.000% * 0.0836% (0.95 1.00 0.02 0.02) = 0.084% QB SER 117 - HD3 LYS+ 121 10.000% * 0.0738% (0.84 1.00 0.02 0.02) = 0.074% QB SER 85 - HD3 LYS+ 121 10.000% * 0.0363% (0.41 1.00 0.02 0.02) = 0.036% HA2 GLY 16 - HD3 LYS+ 121 10.000% * 0.0363% (0.41 1.00 0.02 0.02) = 0.036% HA PHE 60 - HD3 LYS+ 121 10.000% * 0.0246% (0.28 1.00 0.02 0.64) = 0.025% Peak 1665 (1.50, 1.52, 32.89 ppm): 1 diagonal assignment: HB3 LYS+ 121 - HB3 LYS+ 121 (0.26) kept Reference assignment not found: HD2 LYS+ 121 - HB3 LYS+ 121 Peak 1666 (1.52, 1.52, 32.89 ppm): 1 diagonal assignment: * HB3 LYS+ 121 - HB3 LYS+ 121 (0.70) kept Peak 1667 (1.15, 1.52, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.833, support = 7.28, residual support = 262.3: * O T HG2 LYS+ 121 - HB3 LYS+ 121 16.667% * 99.7211% (0.84 10.0 10.00 7.30 263.05) = 99.721% kept QG2 VAL 107 - HB3 LYS+ 121 16.667% * 0.0921% (0.77 1.0 1.00 0.02 0.02) = 0.092% QB ALA 20 - HB3 LYS+ 121 16.667% * 0.0799% (0.67 1.0 1.00 0.02 0.02) = 0.080% HG13 ILE 103 - HB3 LYS+ 121 16.667% * 0.0485% (0.41 1.0 1.00 0.02 0.02) = 0.049% HG13 ILE 119 - HB3 LYS+ 121 16.667% * 0.0308% (0.26 1.0 1.00 0.02 3.77) = 0.031% HB3 LEU 31 - HB3 LYS+ 121 16.667% * 0.0277% (0.23 1.0 1.00 0.02 0.02) = 0.028% Peak 1668 (0.80, 1.52, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.828, support = 6.54, residual support = 258.8: * O T HG3 LYS+ 121 - HB3 LYS+ 121 20.000% * 98.4026% (0.84 10.0 10.00 6.64 263.05) = 98.403% kept QD1 ILE 56 - HB3 LYS+ 121 20.000% * 1.1919% (0.51 1.0 1.00 0.40 0.02) = 1.192% kept T QD2 LEU 73 - HB3 LYS+ 121 20.000% * 0.3357% (0.28 1.0 10.00 0.02 0.24) = 0.336% QD2 LEU 123 - HB3 LYS+ 121 20.000% * 0.0479% (0.41 1.0 1.00 0.02 1.91) = 0.048% HG LEU 31 - HB3 LYS+ 121 20.000% * 0.0219% (0.19 1.0 1.00 0.02 0.02) = 0.022% Peak 1669 (1.66, 1.52, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.809, support = 7.91, residual support = 254.7: * O T HB2 LYS+ 121 - HB3 LYS+ 121 10.000% * 96.8294% (0.84 10.0 10.00 8.17 263.05) = 96.829% kept T QD LYS+ 65 - HB3 LYS+ 121 10.000% * 0.9661% (0.83 1.0 10.00 0.02 0.02) = 0.966% T QD LYS+ 38 - HB3 LYS+ 121 10.000% * 0.8684% (0.75 1.0 10.00 0.02 0.02) = 0.868% T QD LYS+ 102 - HB3 LYS+ 121 10.000% * 0.5094% (0.44 1.0 10.00 0.02 0.02) = 0.509% HB VAL 83 - HB3 LYS+ 121 10.000% * 0.4059% (0.82 1.0 1.00 0.09 0.02) = 0.406% T HD3 LYS+ 111 - HB3 LYS+ 121 10.000% * 0.2692% (0.23 1.0 10.00 0.02 0.29) = 0.269% HD2 LYS+ 74 - HB3 LYS+ 121 10.000% * 0.0587% (0.51 1.0 1.00 0.02 0.18) = 0.059% HG3 PRO 93 - HB3 LYS+ 121 10.000% * 0.0330% (0.28 1.0 1.00 0.02 0.02) = 0.033% HB2 LEU 123 - HB3 LYS+ 121 10.000% * 0.0299% (0.26 1.0 1.00 0.02 1.91) = 0.030% QB ALA 57 - HB3 LYS+ 121 10.000% * 0.0299% (0.26 1.0 1.00 0.02 0.02) = 0.030% Peak 1670 (2.75, 1.52, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.727, support = 4.99, residual support = 130.6: * QE LYS+ 121 - HB3 LYS+ 121 20.000% * 44.0892% (0.84 1.00 6.84 263.05) = 44.089% kept HB3 HIS 122 - HB3 LYS+ 121 20.000% * 31.4745% (0.70 1.00 5.85 43.10) = 31.474% kept T HG2 GLN 30 - HB3 LYS+ 121 20.000% * 24.1697% (0.57 10.00 0.55 4.21) = 24.170% kept HB3 ASN 28 - HB3 LYS+ 121 20.000% * 0.2467% (0.37 1.00 0.09 0.02) = 0.247% HB3 ASP- 78 - HB3 LYS+ 121 20.000% * 0.0199% (0.13 1.00 0.02 0.02) = 0.020% Peak 1671 (3.94, 1.52, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.804, support = 7.17, residual support = 227.9: * O T HA LYS+ 121 - HB3 LYS+ 121 10.000% * 86.3369% (0.84 10.0 10.00 7.71 263.05) = 86.337% kept HA ALA 120 - HB3 LYS+ 121 10.000% * 12.9487% (0.64 1.0 1.00 3.92 6.30) = 12.949% kept T HA LYS+ 65 - HB3 LYS+ 121 10.000% * 0.2945% (0.28 1.0 10.00 0.02 0.02) = 0.295% HB THR 94 - HB3 LYS+ 121 10.000% * 0.0856% (0.83 1.0 1.00 0.02 0.02) = 0.086% HA2 GLY 51 - HB3 LYS+ 121 10.000% * 0.0856% (0.83 1.0 1.00 0.02 0.02) = 0.086% QB SER 48 - HB3 LYS+ 121 10.000% * 0.0817% (0.79 1.0 1.00 0.02 0.02) = 0.082% QB SER 117 - HB3 LYS+ 121 10.000% * 0.0721% (0.70 1.0 1.00 0.02 0.02) = 0.072% QB SER 85 - HB3 LYS+ 121 10.000% * 0.0355% (0.34 1.0 1.00 0.02 0.02) = 0.035% HA2 GLY 16 - HB3 LYS+ 121 10.000% * 0.0355% (0.34 1.0 1.00 0.02 0.02) = 0.035% HA PHE 60 - HB3 LYS+ 121 10.000% * 0.0240% (0.23 1.0 1.00 0.02 0.64) = 0.024% Peak 1672 (1.52, 1.66, 32.89 ppm): 9 chemical-shift based assignments, quality = 0.724, support = 7.41, residual support = 243.8: * O T HB3 LYS+ 121 - HB2 LYS+ 121 11.111% * 52.2218% (0.84 10.0 10.00 8.17 263.05) = 52.222% kept O T HD2 LYS+ 121 - HB2 LYS+ 121 11.111% * 40.4451% (0.65 10.0 10.00 7.75 263.05) = 40.445% kept T HD3 LYS+ 74 - HB2 LYS+ 121 11.111% * 3.7979% (0.69 1.0 10.00 0.18 0.18) = 3.798% kept HG LEU 104 - HB2 LYS+ 121 11.111% * 0.9514% (0.84 1.0 1.00 0.36 0.02) = 0.951% HB3 LYS+ 111 - HB2 LYS+ 121 11.111% * 0.8806% (0.73 1.0 1.00 0.39 0.29) = 0.881% T QD LYS+ 66 - HB2 LYS+ 121 11.111% * 0.6034% (0.97 1.0 10.00 0.02 0.02) = 0.603% QG2 THR 26 - HB2 LYS+ 121 11.111% * 0.5899% (0.49 1.0 1.00 0.39 0.02) = 0.590% T HG2 LYS+ 65 - HB2 LYS+ 121 11.111% * 0.3540% (0.57 1.0 10.00 0.02 0.02) = 0.354% T HB2 LYS+ 74 - HB2 LYS+ 121 11.111% * 0.1559% (0.25 1.0 10.00 0.02 0.18) = 0.156% Peak 1674 (1.52, 3.94, 58.66 ppm): 18 chemical-shift based assignments, quality = 0.694, support = 7.05, residual support = 237.9: * O T HB3 LYS+ 121 - HA LYS+ 121 5.556% * 50.1691% (0.84 10.0 10.00 7.71 263.05) = 50.169% kept T HD2 LYS+ 121 - HA LYS+ 121 5.556% * 38.8553% (0.65 1.0 10.00 7.43 263.05) = 38.855% kept T QD LYS+ 66 - HA LYS+ 65 5.556% * 3.6382% (0.06 1.0 10.00 4.65 32.74) = 3.638% kept O T HG2 LYS+ 65 - HA LYS+ 65 5.556% * 2.1343% (0.04 10.0 10.00 5.39 116.45) = 2.134% kept T HD3 LYS+ 74 - HA LYS+ 121 5.556% * 1.6275% (0.69 1.0 10.00 0.08 0.18) = 1.628% kept HG LEU 104 - HA LYS+ 121 5.556% * 1.1600% (0.84 1.0 1.00 0.46 0.02) = 1.160% kept HB3 LYS+ 111 - HA LYS+ 121 5.556% * 0.8251% (0.73 1.0 1.00 0.38 0.29) = 0.825% T QD LYS+ 66 - HA LYS+ 121 5.556% * 0.5797% (0.97 1.0 10.00 0.02 0.02) = 0.580% QG2 THR 26 - HA LYS+ 121 5.556% * 0.5653% (0.49 1.0 1.00 0.39 0.02) = 0.565% T HG2 LYS+ 65 - HA LYS+ 121 5.556% * 0.3401% (0.57 1.0 10.00 0.02 0.02) = 0.340% T HB3 LYS+ 121 - HA LYS+ 65 5.556% * 0.0315% (0.05 1.0 10.00 0.02 0.02) = 0.031% T HD3 LYS+ 74 - HA LYS+ 65 5.556% * 0.0259% (0.04 1.0 10.00 0.02 0.02) = 0.026% T HD2 LYS+ 121 - HA LYS+ 65 5.556% * 0.0244% (0.04 1.0 10.00 0.02 0.02) = 0.024% HB2 LYS+ 74 - HA LYS+ 121 5.556% * 0.0150% (0.25 1.0 1.00 0.02 0.18) = 0.015% HG LEU 104 - HA LYS+ 65 5.556% * 0.0031% (0.05 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 111 - HA LYS+ 65 5.556% * 0.0027% (0.05 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 26 - HA LYS+ 65 5.556% * 0.0018% (0.03 1.0 1.00 0.02 0.33) = 0.002% HB2 LYS+ 74 - HA LYS+ 65 5.556% * 0.0009% (0.02 1.0 1.00 0.02 0.02) = 0.001% Peak 1675 (1.41, 3.94, 58.66 ppm): 28 chemical-shift based assignments, quality = 0.974, support = 6.11, residual support = 257.5: * T HD3 LYS+ 121 - HA LYS+ 121 3.571% * 97.3604% (1.00 1.0 10.00 6.22 263.05) = 97.360% kept O T HG3 LYS+ 65 - HA LYS+ 65 3.571% * 1.2093% (0.01 10.0 10.00 4.82 116.45) = 1.209% kept T HG3 LYS+ 33 - HA LYS+ 65 3.571% * 0.3217% (0.02 1.0 10.00 0.42 0.95) = 0.322% T HG3 LYS+ 33 - HA LYS+ 121 3.571% * 0.2428% (0.25 1.0 10.00 0.02 0.02) = 0.243% T HG3 LYS+ 65 - HA LYS+ 121 3.571% * 0.1927% (0.20 1.0 10.00 0.02 0.02) = 0.193% HB3 LYS+ 74 - HA LYS+ 121 3.571% * 0.0971% (1.00 1.0 1.00 0.02 0.18) = 0.097% HB2 LEU 80 - HA LYS+ 121 3.571% * 0.0940% (0.97 1.0 1.00 0.02 0.02) = 0.094% QB LEU 98 - HA LYS+ 121 3.571% * 0.0845% (0.87 1.0 1.00 0.02 0.02) = 0.084% T HD3 LYS+ 121 - HA LYS+ 65 3.571% * 0.0611% (0.06 1.0 10.00 0.02 0.02) = 0.061% QB ALA 12 - HA LYS+ 121 3.571% * 0.0591% (0.61 1.0 1.00 0.02 0.02) = 0.059% HG12 ILE 19 - HA LYS+ 121 3.571% * 0.0591% (0.61 1.0 1.00 0.02 0.02) = 0.059% QB ALA 110 - HA LYS+ 121 3.571% * 0.0512% (0.53 1.0 1.00 0.02 0.02) = 0.051% HG LEU 80 - HA LYS+ 121 3.571% * 0.0474% (0.49 1.0 1.00 0.02 0.02) = 0.047% QB ALA 61 - HA LYS+ 121 3.571% * 0.0301% (0.31 1.0 1.00 0.02 0.02) = 0.030% HB VAL 42 - HA LYS+ 121 3.571% * 0.0193% (0.20 1.0 1.00 0.02 0.02) = 0.019% HB3 LEU 67 - HA LYS+ 121 3.571% * 0.0193% (0.20 1.0 1.00 0.02 0.02) = 0.019% HB3 LEU 73 - HA LYS+ 121 3.571% * 0.0150% (0.15 1.0 1.00 0.02 0.24) = 0.015% HB3 LYS+ 74 - HA LYS+ 65 3.571% * 0.0061% (0.06 1.0 1.00 0.02 0.02) = 0.006% HB2 LEU 80 - HA LYS+ 65 3.571% * 0.0059% (0.06 1.0 1.00 0.02 0.02) = 0.006% QB LEU 98 - HA LYS+ 65 3.571% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.005% QB ALA 12 - HA LYS+ 65 3.571% * 0.0037% (0.04 1.0 1.00 0.02 0.02) = 0.004% HG12 ILE 19 - HA LYS+ 65 3.571% * 0.0037% (0.04 1.0 1.00 0.02 0.02) = 0.004% QB ALA 110 - HA LYS+ 65 3.571% * 0.0032% (0.03 1.0 1.00 0.02 0.02) = 0.003% HG LEU 80 - HA LYS+ 65 3.571% * 0.0030% (0.03 1.0 1.00 0.02 0.02) = 0.003% QB ALA 61 - HA LYS+ 65 3.571% * 0.0019% (0.02 1.0 1.00 0.02 0.02) = 0.002% HB VAL 42 - HA LYS+ 65 3.571% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 67 - HA LYS+ 65 3.571% * 0.0012% (0.01 1.0 1.00 0.02 0.17) = 0.001% HB3 LEU 73 - HA LYS+ 65 3.571% * 0.0009% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 1676 (2.75, 2.75, 41.87 ppm): 1 diagonal assignment: * QE LYS+ 121 - QE LYS+ 121 (1.00) kept Peak 1684 (0.24, 0.24, 20.84 ppm): 1 diagonal assignment: * QG2 THR 118 - QG2 THR 118 (0.80) kept Peak 1685 (3.69, 3.69, 67.42 ppm): 1 diagonal assignment: * HA THR 118 - HA THR 118 (0.80) kept Peak 1686 (3.88, 3.88, 68.07 ppm): 1 diagonal assignment: * HB THR 118 - HB THR 118 (1.00) kept Peak 1694 (1.98, 1.46, 42.01 ppm): 16 chemical-shift based assignments, quality = 0.946, support = 6.19, residual support = 163.4: * O T HB2 LEU 115 - HB3 LEU 115 6.250% * 92.7849% (1.00 10.0 10.00 6.41 174.33) = 92.785% kept QB GLU- 114 - HB3 LEU 115 6.250% * 6.0006% (0.31 1.0 1.00 4.19 27.40) = 6.001% kept T HB2 LEU 67 - HB3 LEU 115 6.250% * 0.7430% (0.80 1.0 10.00 0.02 0.02) = 0.743% T HB2 LEU 115 - HB3 LEU 40 6.250% * 0.1089% (0.12 1.0 10.00 0.02 0.02) = 0.109% HG3 PRO 58 - HB3 LEU 115 6.250% * 0.0926% (1.00 1.0 1.00 0.02 0.02) = 0.093% T HB2 LEU 67 - HB3 LEU 40 6.250% * 0.0872% (0.09 1.0 10.00 0.02 0.02) = 0.087% HB VAL 18 - HB3 LEU 115 6.250% * 0.0488% (0.53 1.0 1.00 0.02 0.02) = 0.049% HG2 PRO 68 - HB3 LEU 115 6.250% * 0.0416% (0.45 1.0 1.00 0.02 0.02) = 0.042% HB ILE 19 - HB3 LEU 115 6.250% * 0.0348% (0.38 1.0 1.00 0.02 0.02) = 0.035% HB3 ARG+ 54 - HB3 LEU 115 6.250% * 0.0258% (0.28 1.0 1.00 0.02 0.64) = 0.026% HG3 PRO 58 - HB3 LEU 40 6.250% * 0.0109% (0.12 1.0 1.00 0.02 0.02) = 0.011% HB VAL 18 - HB3 LEU 40 6.250% * 0.0057% (0.06 1.0 1.00 0.02 0.02) = 0.006% HG2 PRO 68 - HB3 LEU 40 6.250% * 0.0049% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB ILE 19 - HB3 LEU 40 6.250% * 0.0041% (0.04 1.0 1.00 0.02 0.02) = 0.004% QB GLU- 114 - HB3 LEU 40 6.250% * 0.0034% (0.04 1.0 1.00 0.02 0.02) = 0.003% HB3 ARG+ 54 - HB3 LEU 40 6.250% * 0.0030% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 1695 (1.46, 1.46, 42.01 ppm): 2 diagonal assignments: * HB3 LEU 115 - HB3 LEU 115 (1.00) kept HB3 LEU 40 - HB3 LEU 40 (0.04) kept Peak 1704 (2.43, 2.43, 41.54 ppm): 2 diagonal assignments: * QE LYS+ 112 - QE LYS+ 112 (0.70) kept HB3 ASP- 62 - HB3 ASP- 62 (0.07) kept Peak 1709 (1.37, 1.19, 32.81 ppm): 14 chemical-shift based assignments, quality = 0.984, support = 6.72, residual support = 208.0: * O T HB2 LYS+ 112 - HB3 LYS+ 112 7.143% * 96.0680% (1.00 10.0 10.00 6.98 216.47) = 96.068% kept HB3 LEU 73 - HB3 LYS+ 112 7.143% * 2.4182% (0.98 1.0 1.00 0.51 1.98) = 2.418% kept T HB VAL 42 - HB3 LYS+ 112 7.143% * 0.9088% (0.95 1.0 10.00 0.02 0.02) = 0.909% HG3 LYS+ 102 - HB3 LYS+ 112 7.143% * 0.0952% (0.99 1.0 1.00 0.02 0.02) = 0.095% HG3 LYS+ 106 - HB3 LYS+ 112 7.143% * 0.0942% (0.98 1.0 1.00 0.02 0.02) = 0.094% HG3 LYS+ 65 - HB3 LYS+ 112 7.143% * 0.0909% (0.95 1.0 1.00 0.02 0.02) = 0.091% HG3 LYS+ 33 - HB3 LYS+ 112 7.143% * 0.0862% (0.90 1.0 1.00 0.02 0.02) = 0.086% QB ALA 12 - HB3 LYS+ 112 7.143% * 0.0505% (0.53 1.0 1.00 0.02 0.02) = 0.051% HB3 PRO 93 - HB3 LYS+ 112 7.143% * 0.0468% (0.49 1.0 1.00 0.02 0.02) = 0.047% QB ALA 84 - HB3 LYS+ 112 7.143% * 0.0431% (0.45 1.0 1.00 0.02 0.02) = 0.043% HG LEU 98 - HB3 LYS+ 112 7.143% * 0.0328% (0.34 1.0 1.00 0.02 0.02) = 0.033% QB LEU 98 - HB3 LYS+ 112 7.143% * 0.0267% (0.28 1.0 1.00 0.02 0.02) = 0.027% QB ALA 124 - HB3 LYS+ 112 7.143% * 0.0240% (0.25 1.0 1.00 0.02 0.02) = 0.024% HB3 ASP- 44 - HB3 LYS+ 112 7.143% * 0.0148% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1710 (1.19, 1.19, 32.81 ppm): 1 diagonal assignment: * HB3 LYS+ 112 - HB3 LYS+ 112 (1.00) kept Peak 1716 (1.20, 1.11, 29.98 ppm): 6 chemical-shift based assignments, quality = 0.828, support = 4.86, residual support = 208.5: * O HD2 LYS+ 112 - HD3 LYS+ 112 16.667% * 54.2748% (0.95 10.0 4.40 216.47) = 54.275% kept O HB3 LYS+ 112 - HD3 LYS+ 112 16.667% * 41.4783% (0.72 10.0 5.54 216.47) = 41.478% kept HG3 LYS+ 111 - HD3 LYS+ 112 16.667% * 4.1329% (0.36 1.0 4.06 28.95) = 4.133% kept HB3 LEU 71 - HD3 LYS+ 112 16.667% * 0.0538% (0.94 1.0 0.02 0.02) = 0.054% QG2 THR 94 - HD3 LYS+ 112 16.667% * 0.0435% (0.76 1.0 0.02 0.51) = 0.043% HG12 ILE 89 - HD3 LYS+ 112 16.667% * 0.0168% (0.29 1.0 0.02 0.02) = 0.017% Peak 1717 (1.11, 1.11, 29.98 ppm): 1 diagonal assignment: * HD3 LYS+ 112 - HD3 LYS+ 112 (0.89) kept Peak 1724 (2.02, 1.53, 33.52 ppm): 12 chemical-shift based assignments, quality = 0.994, support = 6.83, residual support = 272.5: * O HB2 LYS+ 111 - HB3 LYS+ 111 8.333% * 99.3620% (1.00 10.0 6.87 274.21) = 99.362% kept HB2 GLN 17 - HB3 LYS+ 111 8.333% * 0.0985% (0.99 1.0 0.02 0.02) = 0.098% QB GLU- 15 - HB3 LYS+ 111 8.333% * 0.0985% (0.99 1.0 0.02 0.02) = 0.098% HB3 GLU- 25 - HB3 LYS+ 111 8.333% * 0.0891% (0.90 1.0 0.02 0.02) = 0.089% HB3 PRO 68 - HB3 LYS+ 111 8.333% * 0.0862% (0.87 1.0 0.02 0.02) = 0.086% QB GLU- 114 - HB3 LYS+ 111 8.333% * 0.0563% (0.57 1.0 0.02 0.36) = 0.056% HG3 GLN 30 - HB3 LYS+ 111 8.333% * 0.0484% (0.49 1.0 0.02 0.02) = 0.048% HB ILE 19 - HB3 LYS+ 111 8.333% * 0.0484% (0.49 1.0 0.02 0.02) = 0.048% HG2 PRO 68 - HB3 LYS+ 111 8.333% * 0.0408% (0.41 1.0 0.02 0.02) = 0.041% HB3 GLU- 100 - HB3 LYS+ 111 8.333% * 0.0276% (0.28 1.0 0.02 0.02) = 0.028% HB ILE 119 - HB3 LYS+ 111 8.333% * 0.0221% (0.22 1.0 0.02 0.02) = 0.022% HB2 GLN 30 - HB3 LYS+ 111 8.333% * 0.0221% (0.22 1.0 0.02 0.02) = 0.022% Peak 1725 (1.53, 1.53, 33.52 ppm): 1 diagonal assignment: * HB3 LYS+ 111 - HB3 LYS+ 111 (1.00) kept Peak 1743 (1.09, 1.09, 22.46 ppm): 2 diagonal assignments: * QG1 VAL 107 - QG1 VAL 107 (1.00) kept QG2 VAL 24 - QG2 VAL 24 (0.06) kept Peak 1745 (1.15, 1.15, 21.16 ppm): 1 diagonal assignment: * QG2 VAL 107 - QG2 VAL 107 (1.00) kept Peak 1747 (1.09, 4.48, 62.32 ppm): 7 chemical-shift based assignments, quality = 0.995, support = 4.28, residual support = 53.4: * O T QG1 VAL 107 - HA VAL 107 14.286% * 99.5482% (1.00 10.0 10.00 4.30 53.67) = 99.548% kept T QG2 VAL 24 - HA VAL 107 14.286% * 0.2482% (0.25 1.0 10.00 0.02 0.02) = 0.248% QG1 VAL 24 - HA VAL 107 14.286% * 0.0831% (0.84 1.0 1.00 0.02 0.02) = 0.083% HD3 LYS+ 112 - HA VAL 107 14.286% * 0.0723% (0.73 1.0 1.00 0.02 0.02) = 0.072% HB3 LEU 31 - HA VAL 107 14.286% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.017% HG13 ILE 119 - HA VAL 107 14.286% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% HG LEU 63 - HA VAL 107 14.286% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1748 (1.15, 4.48, 62.32 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.6, residual support = 53.5: * O T QG2 VAL 107 - HA VAL 107 16.667% * 99.7501% (1.00 10.0 10.00 3.61 53.67) = 99.750% kept HG2 LYS+ 121 - HA VAL 107 16.667% * 0.0921% (0.92 1.0 1.00 0.02 0.02) = 0.092% HG13 ILE 103 - HA VAL 107 16.667% * 0.0724% (0.73 1.0 1.00 0.02 0.02) = 0.072% QB ALA 20 - HA VAL 107 16.667% * 0.0565% (0.57 1.0 1.00 0.02 0.02) = 0.056% HG13 ILE 119 - HA VAL 107 16.667% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB3 LEU 31 - HA VAL 107 16.667% * 0.0135% (0.14 1.0 1.00 0.02 0.02) = 0.013% Peak 1750 (1.86, 4.80, 54.18 ppm): 14 chemical-shift based assignments, quality = 0.973, support = 2.79, residual support = 32.9: * O T HB3 ASP- 105 - HA ASP- 105 7.143% * 82.4907% (1.00 10.0 10.00 2.64 35.62) = 82.491% kept QB LYS+ 106 - HA ASP- 105 7.143% * 14.6942% (0.87 1.0 1.00 4.11 23.99) = 14.694% kept QB LYS+ 81 - HA ASP- 105 7.143% * 2.2654% (0.90 1.0 1.00 0.61 0.02) = 2.265% kept HG2 ARG+ 54 - HA ASP- 105 7.143% * 0.0823% (1.00 1.0 1.00 0.02 0.02) = 0.082% HB ILE 103 - HA ASP- 105 7.143% * 0.0818% (0.99 1.0 1.00 0.02 1.84) = 0.082% HG3 PRO 68 - HA ASP- 105 7.143% * 0.0809% (0.98 1.0 1.00 0.02 0.02) = 0.081% QB LYS+ 33 - HA ASP- 105 7.143% * 0.0809% (0.98 1.0 1.00 0.02 0.02) = 0.081% HB3 GLN 90 - HA ASP- 105 7.143% * 0.0780% (0.95 1.0 1.00 0.02 0.02) = 0.078% HB ILE 56 - HA ASP- 105 7.143% * 0.0370% (0.45 1.0 1.00 0.02 0.02) = 0.037% HG LEU 123 - HA ASP- 105 7.143% * 0.0281% (0.34 1.0 1.00 0.02 0.02) = 0.028% HB3 PRO 52 - HA ASP- 105 7.143% * 0.0281% (0.34 1.0 1.00 0.02 0.02) = 0.028% HB3 LYS+ 38 - HA ASP- 105 7.143% * 0.0255% (0.31 1.0 1.00 0.02 0.02) = 0.025% HB3 GLN 30 - HA ASP- 105 7.143% * 0.0144% (0.18 1.0 1.00 0.02 0.02) = 0.014% HG12 ILE 103 - HA ASP- 105 7.143% * 0.0127% (0.15 1.0 1.00 0.02 1.84) = 0.013% Peak 1751 (2.23, 1.86, 47.73 ppm): 9 chemical-shift based assignments, quality = 0.938, support = 2.87, residual support = 35.0: * O T HB2 ASP- 105 - HB3 ASP- 105 11.111% * 98.3180% (0.95 10.0 10.00 2.92 35.62) = 98.318% kept HB2 MET 96 - HB3 ASP- 105 11.111% * 1.3033% (0.61 1.0 1.00 0.41 0.02) = 1.303% kept HB3 ASP- 76 - HB3 ASP- 105 11.111% * 0.1037% (1.00 1.0 1.00 0.02 0.02) = 0.104% HG2 GLU- 100 - HB3 ASP- 105 11.111% * 0.1019% (0.98 1.0 1.00 0.02 0.02) = 0.102% HG3 MET 92 - HB3 ASP- 105 11.111% * 0.0630% (0.61 1.0 1.00 0.02 0.02) = 0.063% HB2 GLU- 29 - HB3 ASP- 105 11.111% * 0.0506% (0.49 1.0 1.00 0.02 0.02) = 0.051% HB VAL 70 - HB3 ASP- 105 11.111% * 0.0231% (0.22 1.0 1.00 0.02 0.02) = 0.023% HG12 ILE 119 - HB3 ASP- 105 11.111% * 0.0182% (0.18 1.0 1.00 0.02 0.02) = 0.018% QG GLN 17 - HB3 ASP- 105 11.111% * 0.0182% (0.18 1.0 1.00 0.02 0.02) = 0.018% Peak 1752 (1.86, 1.86, 47.73 ppm): 1 diagonal assignment: * HB3 ASP- 105 - HB3 ASP- 105 (1.00) kept Peak 1761 (1.56, 1.37, 25.37 ppm): 20 chemical-shift based assignments, quality = 0.83, support = 4.39, residual support = 109.3: * O HG2 LYS+ 106 - HG3 LYS+ 106 5.000% * 66.2421% (1.00 10.0 1.00 4.32 109.20) = 66.242% kept O HG2 LYS+ 33 - HG3 LYS+ 33 5.000% * 32.1691% (0.49 10.0 1.00 4.74 114.82) = 32.169% kept QG LYS+ 81 - HG3 LYS+ 106 5.000% * 1.1869% (0.99 1.0 1.00 0.36 0.02) = 1.187% kept T HB3 LYS+ 111 - HG3 LYS+ 106 5.000% * 0.1022% (0.15 1.0 10.00 0.02 0.02) = 0.102% HG2 LYS+ 33 - HG3 LYS+ 106 5.000% * 0.0506% (0.76 1.0 1.00 0.02 0.02) = 0.051% HG2 LYS+ 106 - HG3 LYS+ 33 5.000% * 0.0421% (0.64 1.0 1.00 0.02 0.02) = 0.042% QG LYS+ 81 - HG3 LYS+ 33 5.000% * 0.0417% (0.63 1.0 1.00 0.02 4.87) = 0.042% HG2 LYS+ 106 - HG3 LYS+ 65 5.000% * 0.0278% (0.42 1.0 1.00 0.02 0.02) = 0.028% QG LYS+ 81 - HG3 LYS+ 65 5.000% * 0.0276% (0.42 1.0 1.00 0.02 0.02) = 0.028% HG2 LYS+ 33 - HG3 LYS+ 65 5.000% * 0.0212% (0.32 1.0 1.00 0.02 0.95) = 0.021% T HB3 LYS+ 111 - HG3 LYS+ 102 5.000% * 0.0186% (0.03 1.0 10.00 0.02 0.02) = 0.019% HG2 LYS+ 106 - HG3 LYS+ 102 5.000% * 0.0121% (0.18 1.0 1.00 0.02 0.02) = 0.012% QG LYS+ 81 - HG3 LYS+ 102 5.000% * 0.0120% (0.18 1.0 1.00 0.02 0.02) = 0.012% HD3 LYS+ 74 - HG3 LYS+ 106 5.000% * 0.0116% (0.18 1.0 1.00 0.02 0.02) = 0.012% HG2 LYS+ 33 - HG3 LYS+ 102 5.000% * 0.0092% (0.14 1.0 1.00 0.02 0.02) = 0.009% HD3 LYS+ 74 - HG3 LYS+ 33 5.000% * 0.0074% (0.11 1.0 1.00 0.02 0.02) = 0.007% HB3 LYS+ 111 - HG3 LYS+ 33 5.000% * 0.0065% (0.10 1.0 1.00 0.02 0.02) = 0.006% HD3 LYS+ 74 - HG3 LYS+ 65 5.000% * 0.0049% (0.07 1.0 1.00 0.02 0.02) = 0.005% HB3 LYS+ 111 - HG3 LYS+ 65 5.000% * 0.0043% (0.06 1.0 1.00 0.02 0.02) = 0.004% HD3 LYS+ 74 - HG3 LYS+ 102 5.000% * 0.0021% (0.03 1.0 1.00 0.02 0.02) = 0.002% Peak 1762 (1.37, 1.37, 25.37 ppm): 4 diagonal assignments: * HG3 LYS+ 106 - HG3 LYS+ 106 (1.00) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.51) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.36) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.17) kept Peak 1770 (1.82, 1.82, 28.60 ppm): 1 diagonal assignment: * HG12 ILE 103 - HG12 ILE 103 (0.64) kept Peak 1771 (1.82, 1.16, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.784, support = 4.42, residual support = 100.5: * O T HG12 ILE 103 - HG13 ILE 103 11.111% * 82.1049% (0.80 10.0 10.00 4.39 117.20) = 82.105% kept QB LYS+ 102 - HG13 ILE 103 11.111% * 17.3753% (0.73 1.0 1.00 4.67 24.34) = 17.375% kept QB LYS+ 66 - HG13 ILE 103 11.111% * 0.1023% (1.00 1.0 1.00 0.02 0.02) = 0.102% HB VAL 41 - HG13 ILE 103 11.111% * 0.0947% (0.92 1.0 1.00 0.02 0.02) = 0.095% HG2 PRO 93 - HG13 ILE 103 11.111% * 0.0947% (0.92 1.0 1.00 0.02 0.02) = 0.095% QB LYS+ 65 - HG13 ILE 103 11.111% * 0.0622% (0.61 1.0 1.00 0.02 0.02) = 0.062% HB2 LEU 71 - HG13 ILE 103 11.111% * 0.0581% (0.57 1.0 1.00 0.02 0.02) = 0.058% HG LEU 123 - HG13 ILE 103 11.111% * 0.0539% (0.53 1.0 1.00 0.02 0.02) = 0.054% HB3 PRO 52 - HG13 ILE 103 11.111% * 0.0539% (0.53 1.0 1.00 0.02 0.02) = 0.054% Peak 1773 (1.16, 1.16, 28.60 ppm): 1 diagonal assignment: * HG13 ILE 103 - HG13 ILE 103 (1.00) kept Peak 1786 (1.81, 1.81, 34.65 ppm): 2 diagonal assignments: * QB LYS+ 102 - QB LYS+ 102 (1.00) kept HB VAL 41 - HB VAL 41 (0.22) kept Peak 1825 (0.59, 0.59, 24.39 ppm): 1 diagonal assignment: * QD2 LEU 80 - QD2 LEU 80 (1.00) kept Peak 1828 (1.44, 1.44, 26.98 ppm): 4 diagonal assignments: * HG LEU 80 - HG LEU 80 (0.42) kept HG LEU 73 - HG LEU 73 (0.24) kept HG LEU 40 - HG LEU 40 (0.24) kept HG12 ILE 19 - HG12 ILE 19 (0.12) kept Peak 1835 (2.14, 2.14, 31.53 ppm): 2 diagonal assignments: * HB3 GLU- 79 - HB3 GLU- 79 (1.00) kept HB2 GLN 90 - HB2 GLN 90 (0.23) kept Peak 1858 (1.48, 1.41, 36.69 ppm): 10 chemical-shift based assignments, quality = 0.797, support = 5.47, residual support = 161.2: * O HB2 LYS+ 74 - HB3 LYS+ 74 10.000% * 99.4757% (0.80 10.0 5.50 162.06) = 99.476% kept HB3 LEU 40 - HB3 LYS+ 74 10.000% * 0.1114% (0.90 1.0 0.02 0.02) = 0.111% QB ALA 120 - HB3 LYS+ 74 10.000% * 0.0853% (0.69 1.0 0.02 0.02) = 0.085% HG LEU 115 - HB3 LYS+ 74 10.000% * 0.0853% (0.69 1.0 0.02 0.02) = 0.085% QG2 THR 26 - HB3 LYS+ 74 10.000% * 0.0654% (0.53 1.0 0.02 0.02) = 0.065% HG2 LYS+ 65 - HB3 LYS+ 74 10.000% * 0.0557% (0.45 1.0 0.02 0.02) = 0.056% HD2 LYS+ 121 - HB3 LYS+ 74 10.000% * 0.0466% (0.38 1.0 0.02 0.18) = 0.047% HG LEU 67 - HB3 LYS+ 74 10.000% * 0.0310% (0.25 1.0 0.02 0.02) = 0.031% HG LEU 40 - HB3 LYS+ 74 10.000% * 0.0218% (0.18 1.0 0.02 0.02) = 0.022% HB3 LEU 115 - HB3 LYS+ 74 10.000% * 0.0218% (0.18 1.0 0.02 0.02) = 0.022% Peak 1859 (1.41, 1.41, 36.69 ppm): 1 diagonal assignment: * HB3 LYS+ 74 - HB3 LYS+ 74 (1.00) kept Peak 1861 (1.53, 1.53, 30.09 ppm): 2 diagonal assignments: * HD3 LYS+ 74 - HD3 LYS+ 74 (1.00) kept HD2 LYS+ 121 - HD2 LYS+ 121 (0.03) kept Peak 1884 (1.22, -0.08, 26.04 ppm): 8 chemical-shift based assignments, quality = 0.993, support = 5.1, residual support = 186.6: * O T HG12 ILE 89 - HG13 ILE 89 12.500% * 99.3078% (1.00 10.0 10.00 5.14 187.93) = 99.308% kept T HG3 LYS+ 99 - HG13 ILE 89 12.500% * 0.4083% (0.41 1.0 10.00 0.02 0.02) = 0.408% HG3 LYS+ 111 - HG13 ILE 89 12.500% * 0.0984% (0.99 1.0 1.00 0.02 0.52) = 0.098% HG LEU 71 - HG13 ILE 89 12.500% * 0.0483% (0.49 1.0 1.00 0.02 0.02) = 0.048% HG2 LYS+ 74 - HG13 ILE 89 12.500% * 0.0445% (0.45 1.0 1.00 0.02 0.02) = 0.045% HB3 LEU 71 - HG13 ILE 89 12.500% * 0.0373% (0.38 1.0 1.00 0.02 0.02) = 0.037% HD2 LYS+ 112 - HG13 ILE 89 12.500% * 0.0307% (0.31 1.0 1.00 0.02 0.02) = 0.031% HG13 ILE 19 - HG13 ILE 89 12.500% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 1885 (-0.08, -0.08, 26.04 ppm): 1 diagonal assignment: * HG13 ILE 89 - HG13 ILE 89 (1.00) kept Peak 1887 (0.09, 0.09, 9.19 ppm): 1 diagonal assignment: * QD1 ILE 89 - QD1 ILE 89 (1.00) kept Peak 1902 (1.44, 1.44, 27.31 ppm): 5 diagonal assignments: * HG LEU 73 - HG LEU 73 (1.00) kept HG LEU 40 - HG LEU 40 (0.13) kept HG12 ILE 19 - HG12 ILE 19 (0.11) kept HG LEU 80 - HG LEU 80 (0.05) kept HG LEU 115 - HG LEU 115 (0.00) kept Peak 1909 (1.24, 1.24, 27.63 ppm): 2 diagonal assignments: * HG LEU 71 - HG LEU 71 (1.00) kept HG13 ILE 19 - HG13 ILE 19 (0.13) kept Peak 1923 (1.64, 1.64, 16.31 ppm): 1 diagonal assignment: * QB ALA 57 - QB ALA 57 (1.00) kept Peak 1924 (4.26, 1.64, 16.31 ppm): 10 chemical-shift based assignments, quality = 0.996, support = 2.58, residual support = 18.5: * O T HA ALA 57 - QB ALA 57 10.000% * 99.6237% (1.00 10.0 10.00 2.59 18.52) = 99.624% kept HA1 GLY 51 - QB ALA 57 10.000% * 0.0864% (0.87 1.0 1.00 0.02 0.02) = 0.086% HA THR 39 - QB ALA 57 10.000% * 0.0761% (0.76 1.0 1.00 0.02 0.02) = 0.076% HA GLU- 79 - QB ALA 57 10.000% * 0.0684% (0.69 1.0 1.00 0.02 0.02) = 0.068% HA SER 117 - QB ALA 57 10.000% * 0.0374% (0.38 1.0 1.00 0.02 0.02) = 0.037% HA ILE 103 - QB ALA 57 10.000% * 0.0307% (0.31 1.0 1.00 0.02 0.02) = 0.031% HA SER 85 - QB ALA 57 10.000% * 0.0222% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB THR 77 - QB ALA 57 10.000% * 0.0222% (0.22 1.0 1.00 0.02 0.02) = 0.022% HA ASP- 44 - QB ALA 57 10.000% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.017% HA MET 11 - QB ALA 57 10.000% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 1926 (4.26, 4.26, 57.40 ppm): 1 diagonal assignment: * HA ALA 57 - HA ALA 57 (1.00) kept Peak 1933 (0.79, 0.79, 15.02 ppm): 1 diagonal assignment: * QD1 ILE 56 - QD1 ILE 56 (0.89) kept Peak 1940 (4.27, 4.27, 48.66 ppm): 1 diagonal assignment: * HA1 GLY 51 - HA1 GLY 51 (1.00) kept Peak 1941 (4.27, 3.94, 48.66 ppm): 10 chemical-shift based assignments, quality = 0.975, support = 2.74, residual support = 9.77: * O T HA1 GLY 51 - HA2 GLY 51 10.000% * 97.5263% (1.00 10.0 10.00 2.81 10.02) = 97.526% kept T HA THR 39 - HA2 GLY 51 10.000% * 0.9560% (0.98 1.0 10.00 0.02 0.02) = 0.956% T HA ILE 103 - HA2 GLY 51 10.000% * 0.5915% (0.61 1.0 10.00 0.02 0.02) = 0.592% T HA SER 85 - HA2 GLY 51 10.000% * 0.4747% (0.49 1.0 10.00 0.02 0.02) = 0.475% T HA SER 117 - HA2 GLY 51 10.000% * 0.1505% (0.15 1.0 10.00 0.02 0.02) = 0.150% HA GLU- 79 - HA2 GLY 51 10.000% * 0.0923% (0.95 1.0 1.00 0.02 0.02) = 0.092% HA ALA 57 - HA2 GLY 51 10.000% * 0.0846% (0.87 1.0 1.00 0.02 0.02) = 0.085% HB THR 77 - HA2 GLY 51 10.000% * 0.0475% (0.49 1.0 1.00 0.02 0.02) = 0.047% HA ASP- 44 - HA2 GLY 51 10.000% * 0.0401% (0.41 1.0 1.00 0.02 0.02) = 0.040% HA MET 11 - HA2 GLY 51 10.000% * 0.0366% (0.38 1.0 1.00 0.02 0.02) = 0.037% Peak 1942 (3.94, 3.94, 48.66 ppm): 1 diagonal assignment: * HA2 GLY 51 - HA2 GLY 51 (1.00) kept Peak 1975 (0.76, 0.76, 22.78 ppm): 3 diagonal assignments: * QG1 VAL 41 - QG1 VAL 41 (1.00) kept QG2 VAL 18 - QG2 VAL 18 (0.58) kept QD2 LEU 104 - QD2 LEU 104 (0.01) kept Peak 1986 (2.86, 2.86, 38.12 ppm): 1 diagonal assignment: * HB3 ASN 35 - HB3 ASN 35 (1.00) kept Peak 2005 (2.11, 2.11, 32.16 ppm): 2 diagonal assignments: * HB VAL 24 - HB VAL 24 (1.00) kept HB2 PRO 68 - HB2 PRO 68 (0.51) kept Peak 2007 (1.07, 1.10, 23.10 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 2.79, residual support = 58.0: * O T QG2 VAL 24 - QG1 VAL 24 25.000% * 97.3810% (1.00 10.0 10.00 2.86 59.58) = 97.381% kept T QG1 VAL 107 - QG1 VAL 24 25.000% * 2.4660% (0.25 1.0 10.00 0.20 0.02) = 2.466% kept HG LEU 63 - QG1 VAL 24 25.000% * 0.0940% (0.97 1.0 1.00 0.02 1.90) = 0.094% HG3 LYS+ 112 - QG1 VAL 24 25.000% * 0.0591% (0.61 1.0 1.00 0.02 0.02) = 0.059% Peak 2010 (4.81, 4.81, 72.92 ppm): 1 diagonal assignment: * HB THR 23 - HB THR 23 (1.00) kept Peak 2025 (0.69, 0.69, 16.64 ppm): 1 diagonal assignment: * QG2 ILE 19 - QG2 ILE 19 (1.00) kept Peak 2031 (3.96, 3.96, 45.84 ppm): 1 diagonal assignment: * HA2 GLY 16 - HA2 GLY 16 (1.00) kept Peak 2038 (1.46, 1.46, 26.98 ppm): 3 diagonal assignments: * HG LEU 40 - HG LEU 40 (1.00) kept HG LEU 115 - HG LEU 115 (0.35) kept HG LEU 73 - HG LEU 73 (0.13) kept Peak 2039 (0.98, 0.98, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 40 - QD2 LEU 40 (1.00) kept Peak 2040 (0.98, 0.98, 27.63 ppm): 1 diagonal assignment: * QD1 LEU 67 - QD1 LEU 67 (1.00) kept Peak 2045 (1.35, 1.35, 27.95 ppm): 1 diagonal assignment: * HG LEU 98 - HG LEU 98 (1.00) kept Peak 2047 (4.99, 4.99, 52.22 ppm): 2 diagonal assignments: * HA LEU 67 - HA LEU 67 (1.00) kept HA ASP- 76 - HA ASP- 76 (0.04) kept Peak 2050 (0.91, 0.91, 26.66 ppm): 1 diagonal assignment: * QD1 LEU 40 - QD1 LEU 40 (1.00) kept Peak 2051 (1.98, 1.98, 42.52 ppm): 1 diagonal assignment: * HB2 LEU 67 - HB2 LEU 67 (0.53) kept Peak 2052 (1.43, 1.43, 42.52 ppm): 1 diagonal assignment: * HB3 LEU 67 - HB3 LEU 67 (0.89) kept Peak 2055 (1.46, 1.46, 26.01 ppm): 2 diagonal assignments: * HG LEU 67 - HG LEU 67 (1.00) kept QG LYS+ 66 - QG LYS+ 66 (0.03) kept Peak 2056 (0.92, 0.92, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 67 - QD2 LEU 67 (1.00) kept Peak 2057 (3.84, 3.84, 51.93 ppm): 1 diagonal assignment: * HD3 PRO 52 - HD3 PRO 52 (1.00) kept Peak 2062 (3.33, 3.33, 50.60 ppm): 2 diagonal assignments: * HD3 PRO 68 - HD3 PRO 68 (1.00) kept HD3 PRO 93 - HD3 PRO 93 (0.18) kept Peak 2063 (3.75, 3.75, 50.60 ppm): 2 diagonal assignments: * HD2 PRO 68 - HD2 PRO 68 (1.00) kept HD3 PRO 58 - HD3 PRO 58 (0.02) kept Peak 2067 (3.72, 3.72, 50.93 ppm): 2 diagonal assignments: * HD3 PRO 58 - HD3 PRO 58 (0.89) kept HD2 PRO 68 - HD2 PRO 68 (0.01) kept Peak 2077 (1.98, 1.98, 28.60 ppm): 1 diagonal assignment: * HG3 PRO 58 - HG3 PRO 58 (1.00) kept Peak 2082 (1.36, 1.36, 34.10 ppm): 1 diagonal assignment: * HB3 PRO 93 - HB3 PRO 93 (1.00) kept Peak 2086 (1.68, 1.68, 24.81 ppm): 1 diagonal assignment: * HG3 PRO 93 - HG3 PRO 93 (1.00) kept Peak 2090 (1.98, 1.98, 27.31 ppm): 1 diagonal assignment: * HG2 PRO 68 - HG2 PRO 68 (0.47) kept Peak 2091 (1.86, 1.86, 27.31 ppm): 2 diagonal assignments: * HG3 PRO 68 - HG3 PRO 68 (1.00) kept HG2 ARG+ 54 - HG2 ARG+ 54 (0.26) kept Peak 2094 (2.02, 2.02, 31.99 ppm): 1 diagonal assignment: * HB3 PRO 68 - HB3 PRO 68 (1.00) kept Peak 2097 (2.12, 2.12, 38.95 ppm): 1 diagonal assignment: * HG3 GLU- 100 - HG3 GLU- 100 (1.00) kept Peak 2111 (1.95, 1.95, 30.44 ppm): 1 diagonal assignment: * HB3 ARG+ 54 - HB3 ARG+ 54 (1.00) kept Peak 2115 (3.25, 3.25, 43.59 ppm): 1 diagonal assignment: * HD3 ARG+ 54 - HD3 ARG+ 54 (1.00) kept Peak 2117 (1.86, 1.86, 27.63 ppm): 2 diagonal assignments: * HG2 ARG+ 54 - HG2 ARG+ 54 (1.00) kept HG3 PRO 68 - HG3 PRO 68 (0.26) kept Peak 2119 (1.60, 1.60, 27.63 ppm): 1 diagonal assignment: * HG3 ARG+ 54 - HG3 ARG+ 54 (1.00) kept Peak 2122 (2.15, 2.15, 30.04 ppm): 2 diagonal assignments: * QB GLU- 36 - QB GLU- 36 (1.00) kept HB3 GLU- 29 - HB3 GLU- 29 (0.27) kept Peak 2133 (2.73, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 0.992, support = 6.24, residual support = 127.1: * O T HG2 GLN 30 - HG3 GLN 30 8.333% * 95.1450% (1.00 10.0 10.00 6.51 133.18) = 95.145% kept HB3 ASN 28 - HG3 GLN 30 8.333% * 4.4401% (0.92 1.0 1.00 1.01 8.81) = 4.440% kept T HG2 GLN 30 - HB2 LYS+ 111 8.333% * 0.1912% (0.20 1.0 10.00 0.02 0.02) = 0.191% T HG2 GLN 30 - HB2 PRO 93 8.333% * 0.0741% (0.08 1.0 10.00 0.02 0.02) = 0.074% QE LYS+ 121 - HG3 GLN 30 8.333% * 0.0654% (0.69 1.0 1.00 0.02 4.21) = 0.065% HB3 HIS 122 - HG3 GLN 30 8.333% * 0.0325% (0.34 1.0 1.00 0.02 0.02) = 0.032% HB3 ASN 28 - HB2 LYS+ 111 8.333% * 0.0177% (0.19 1.0 1.00 0.02 0.02) = 0.018% QE LYS+ 121 - HB2 LYS+ 111 8.333% * 0.0131% (0.14 1.0 1.00 0.02 0.29) = 0.013% HB3 ASN 28 - HB2 PRO 93 8.333% * 0.0068% (0.07 1.0 1.00 0.02 0.02) = 0.007% HB3 HIS 122 - HB2 LYS+ 111 8.333% * 0.0065% (0.07 1.0 1.00 0.02 0.02) = 0.007% QE LYS+ 121 - HB2 PRO 93 8.333% * 0.0051% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB3 HIS 122 - HB2 PRO 93 8.333% * 0.0025% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 2134 (2.03, 2.03, 33.78 ppm): 3 diagonal assignments: * HG3 GLN 30 - HG3 GLN 30 (1.00) kept HB2 LYS+ 111 - HB2 LYS+ 111 (0.10) kept HB2 PRO 93 - HB2 PRO 93 (0.02) kept Peak 2141 (2.92, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 0.964, support = 4.3, residual support = 104.9: * O QE LYS+ 33 - HG2 LYS+ 33 4.167% * 91.2937% (1.00 10.0 4.63 114.82) = 91.294% kept QE LYS+ 65 - HG2 LYS+ 33 4.167% * 3.0163% (0.90 1.0 0.74 0.95) = 3.016% kept HB2 ASP- 78 - HG2 LYS+ 33 4.167% * 2.7551% (0.65 1.0 0.93 0.11) = 2.755% kept HB2 ASP- 78 - QG LYS+ 81 4.167% * 2.0083% (0.31 1.0 1.42 0.26) = 2.008% kept HB2 ASN 28 - HG2 LYS+ 33 4.167% * 0.3382% (0.98 1.0 0.08 0.02) = 0.338% HB2 ASP- 86 - HG2 LYS+ 33 4.167% * 0.0627% (0.69 1.0 0.02 0.02) = 0.063% QE LYS+ 33 - HG2 LYS+ 106 4.167% * 0.0554% (0.61 1.0 0.02 0.02) = 0.055% HB2 ASN 28 - HG2 LYS+ 106 4.167% * 0.0543% (0.59 1.0 0.02 0.02) = 0.054% QE LYS+ 65 - HG2 LYS+ 106 4.167% * 0.0497% (0.54 1.0 0.02 0.02) = 0.050% QE LYS+ 33 - QG LYS+ 81 4.167% * 0.0437% (0.48 1.0 0.02 4.87) = 0.044% HB2 ASN 28 - QG LYS+ 81 4.167% * 0.0428% (0.47 1.0 0.02 0.02) = 0.043% QE LYS+ 65 - QG LYS+ 81 4.167% * 0.0392% (0.43 1.0 0.02 0.02) = 0.039% HB2 ASP- 86 - HG2 LYS+ 106 4.167% * 0.0380% (0.42 1.0 0.02 0.02) = 0.038% HB2 ASP- 78 - HG2 LYS+ 106 4.167% * 0.0358% (0.39 1.0 0.02 0.02) = 0.036% HB2 ASN 35 - HG2 LYS+ 33 4.167% * 0.0311% (0.34 1.0 0.02 1.30) = 0.031% HB2 ASP- 86 - QG LYS+ 81 4.167% * 0.0300% (0.33 1.0 0.02 0.02) = 0.030% HB2 ASP- 76 - HG2 LYS+ 33 4.167% * 0.0203% (0.22 1.0 0.02 0.02) = 0.020% HB2 ASN 35 - HG2 LYS+ 106 4.167% * 0.0189% (0.21 1.0 0.02 0.02) = 0.019% HB2 ASN 35 - QG LYS+ 81 4.167% * 0.0149% (0.16 1.0 0.02 0.02) = 0.015% HB2 ASN 69 - HG2 LYS+ 33 4.167% * 0.0141% (0.15 1.0 0.02 0.02) = 0.014% HB2 ASP- 76 - HG2 LYS+ 106 4.167% * 0.0123% (0.14 1.0 0.02 0.02) = 0.012% HB2 ASP- 76 - QG LYS+ 81 4.167% * 0.0097% (0.11 1.0 0.02 0.02) = 0.010% HB2 ASN 69 - HG2 LYS+ 106 4.167% * 0.0085% (0.09 1.0 0.02 0.02) = 0.009% HB2 ASN 69 - QG LYS+ 81 4.167% * 0.0067% (0.07 1.0 0.02 0.02) = 0.007% Peak 2142 (1.55, 1.55, 25.23 ppm): 3 diagonal assignments: * HG2 LYS+ 33 - HG2 LYS+ 33 (1.00) kept HG2 LYS+ 106 - HG2 LYS+ 106 (0.46) kept QG LYS+ 81 - QG LYS+ 81 (0.40) kept Peak 2144 (1.55, 1.86, 32.27 ppm): 7 chemical-shift based assignments, quality = 0.941, support = 4.06, residual support = 79.0: * O T HG2 LYS+ 33 - QB LYS+ 33 14.286% * 67.4344% (1.00 10.0 10.00 5.48 114.82) = 67.434% kept T QG LYS+ 81 - QB LYS+ 33 14.286% * 31.9313% (0.84 1.0 10.00 1.13 4.87) = 31.931% kept T HG2 LYS+ 106 - QB LYS+ 33 14.286% * 0.5154% (0.76 1.0 10.00 0.02 0.02) = 0.515% HD3 LYS+ 74 - QB LYS+ 33 14.286% * 0.0355% (0.53 1.0 1.00 0.02 0.02) = 0.035% HB3 LYS+ 111 - QB LYS+ 33 14.286% * 0.0328% (0.49 1.0 1.00 0.02 0.02) = 0.033% HB3 LYS+ 121 - QB LYS+ 33 14.286% * 0.0253% (0.38 1.0 1.00 0.02 0.02) = 0.025% HG LEU 104 - QB LYS+ 33 14.286% * 0.0253% (0.38 1.0 1.00 0.02 0.02) = 0.025% Peak 2145 (3.02, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.606, support = 3.42, residual support = 95.7: * QE LYS+ 38 - HA LYS+ 38 10.000% * 49.9253% (1.00 1.00 4.69 185.76) = 49.925% kept T HB3 TRP 27 - HA LYS+ 38 10.000% * 47.4032% (0.22 10.00 2.11 4.89) = 47.403% kept QE LYS+ 99 - HA GLU- 100 10.000% * 2.1860% (0.05 1.00 3.79 28.49) = 2.186% kept QE LYS+ 102 - HA LYS+ 38 10.000% * 0.1965% (0.92 1.00 0.02 0.54) = 0.197% QE LYS+ 99 - HA LYS+ 38 10.000% * 0.1910% (0.90 1.00 0.02 0.62) = 0.191% HB2 PHE 97 - HA LYS+ 38 10.000% * 0.0421% (0.20 1.00 0.02 0.02) = 0.042% T HB3 TRP 27 - HA GLU- 100 10.000% * 0.0286% (0.01 10.00 0.02 0.02) = 0.029% QE LYS+ 38 - HA GLU- 100 10.000% * 0.0129% (0.06 1.00 0.02 0.26) = 0.013% QE LYS+ 102 - HA GLU- 100 10.000% * 0.0119% (0.06 1.00 0.02 0.02) = 0.012% HB2 PHE 97 - HA GLU- 100 10.000% * 0.0025% (0.01 1.00 0.02 0.02) = 0.003% Peak 2154 (3.02, 3.02, 42.83 ppm): 3 diagonal assignments: * QE LYS+ 38 - QE LYS+ 38 (1.00) kept QE LYS+ 99 - QE LYS+ 99 (0.24) kept QE LYS+ 102 - QE LYS+ 102 (0.21) kept Peak 2160 (1.33, 1.33, 26.01 ppm): 2 diagonal assignments: * HG2 LYS+ 99 - HG2 LYS+ 99 (1.00) kept HG2 LYS+ 38 - HG2 LYS+ 38 (0.27) kept Peak 2162 (1.70, 1.70, 30.22 ppm): 2 diagonal assignments: * QD LYS+ 99 - QD LYS+ 99 (1.00) kept QD LYS+ 106 - QD LYS+ 106 (0.80) kept Peak 2172 (1.38, 1.38, 25.13 ppm): 4 diagonal assignments: * HG3 LYS+ 65 - HG3 LYS+ 65 (1.00) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.86) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.80) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.36) kept Peak 2173 (2.93, 1.38, 25.13 ppm): 24 chemical-shift based assignments, quality = 0.884, support = 3.39, residual support = 82.0: * O T QE LYS+ 65 - HG3 LYS+ 65 4.167% * 39.7785% (1.00 10.0 10.00 4.27 116.45) = 39.779% kept O T QE LYS+ 33 - HG3 LYS+ 33 4.167% * 30.8068% (0.77 10.0 10.00 4.76 114.82) = 30.807% kept T QE LYS+ 33 - HG3 LYS+ 65 4.167% * 14.7964% (0.90 1.0 10.00 0.83 0.95) = 14.796% kept T QE LYS+ 65 - HG3 LYS+ 33 4.167% * 13.3340% (0.86 1.0 10.00 0.78 0.95) = 13.334% kept T QE LYS+ 65 - HG3 LYS+ 102 4.167% * 0.3237% (0.81 1.0 10.00 0.02 0.02) = 0.324% T QE LYS+ 33 - HG3 LYS+ 102 4.167% * 0.2903% (0.73 1.0 10.00 0.02 0.02) = 0.290% T QE LYS+ 65 - HG3 LYS+ 106 4.167% * 0.1669% (0.42 1.0 10.00 0.02 0.02) = 0.167% T QE LYS+ 33 - HG3 LYS+ 106 4.167% * 0.1497% (0.38 1.0 10.00 0.02 0.02) = 0.150% HB2 ASN 28 - HG3 LYS+ 65 4.167% * 0.0384% (0.97 1.0 1.00 0.02 0.02) = 0.038% HB2 ASP- 86 - HG3 LYS+ 65 4.167% * 0.0367% (0.92 1.0 1.00 0.02 0.02) = 0.037% HB2 ASN 28 - HG3 LYS+ 33 4.167% * 0.0332% (0.83 1.0 1.00 0.02 0.02) = 0.033% HB2 ASP- 86 - HG3 LYS+ 33 4.167% * 0.0317% (0.80 1.0 1.00 0.02 0.02) = 0.032% HB2 ASN 28 - HG3 LYS+ 102 4.167% * 0.0312% (0.79 1.0 1.00 0.02 0.02) = 0.031% HB2 ASP- 86 - HG3 LYS+ 102 4.167% * 0.0299% (0.75 1.0 1.00 0.02 0.02) = 0.030% HB2 ASN 35 - HG3 LYS+ 65 4.167% * 0.0241% (0.61 1.0 1.00 0.02 0.02) = 0.024% HB2 ASN 35 - HG3 LYS+ 33 4.167% * 0.0208% (0.52 1.0 1.00 0.02 1.30) = 0.021% HB2 ASN 35 - HG3 LYS+ 102 4.167% * 0.0196% (0.49 1.0 1.00 0.02 0.71) = 0.020% HB2 ASN 28 - HG3 LYS+ 106 4.167% * 0.0161% (0.41 1.0 1.00 0.02 0.02) = 0.016% HB2 ASP- 86 - HG3 LYS+ 106 4.167% * 0.0154% (0.39 1.0 1.00 0.02 0.02) = 0.015% HB2 ASP- 78 - HG3 LYS+ 65 4.167% * 0.0149% (0.38 1.0 1.00 0.02 0.02) = 0.015% HB2 ASP- 78 - HG3 LYS+ 33 4.167% * 0.0129% (0.32 1.0 1.00 0.02 0.11) = 0.013% HB2 ASP- 78 - HG3 LYS+ 102 4.167% * 0.0121% (0.31 1.0 1.00 0.02 0.02) = 0.012% HB2 ASN 35 - HG3 LYS+ 106 4.167% * 0.0101% (0.25 1.0 1.00 0.02 0.02) = 0.010% HB2 ASP- 78 - HG3 LYS+ 106 4.167% * 0.0063% (0.16 1.0 1.00 0.02 0.02) = 0.006% Peak 2177 (2.16, 2.16, 36.74 ppm): 1 diagonal assignment: * HG3 GLU- 29 - HG3 GLU- 29 (1.00) kept Peak 2178 (2.25, 2.16, 36.74 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 2.76, residual support = 74.5: * O T HB2 GLU- 29 - HG3 GLU- 29 9.091% * 99.1144% (1.00 10.0 10.00 2.78 75.13) = 99.114% kept T QG GLN 90 - HG3 GLU- 29 9.091% * 0.4444% (0.45 1.0 10.00 0.02 0.02) = 0.444% HG3 MET 92 - HG3 GLU- 29 9.091% * 0.0972% (0.98 1.0 1.00 0.02 0.02) = 0.097% HG12 ILE 119 - HG3 GLU- 29 9.091% * 0.0794% (0.80 1.0 1.00 0.02 0.02) = 0.079% HB2 ASP- 105 - HG3 GLU- 29 9.091% * 0.0681% (0.69 1.0 1.00 0.02 0.02) = 0.068% HB3 ASP- 76 - HG3 GLU- 29 9.091% * 0.0444% (0.45 1.0 1.00 0.02 0.02) = 0.044% HG2 GLU- 100 - HG3 GLU- 29 9.091% * 0.0372% (0.38 1.0 1.00 0.02 0.02) = 0.037% HB3 PHE 72 - HG3 GLU- 29 9.091% * 0.0372% (0.38 1.0 1.00 0.02 0.02) = 0.037% QG GLU- 14 - HG3 GLU- 29 9.091% * 0.0306% (0.31 1.0 1.00 0.02 0.02) = 0.031% HB2 ASP- 44 - HG3 GLU- 29 9.091% * 0.0276% (0.28 1.0 1.00 0.02 0.02) = 0.028% QG GLU- 15 - HG3 GLU- 29 9.091% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 2179 (2.43, 2.16, 36.74 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 3.63, residual support = 74.9: * O T HG2 GLU- 29 - HG3 GLU- 29 14.286% * 99.6674% (1.00 10.0 10.00 3.64 75.13) = 99.667% kept HB3 ASP- 86 - HG3 GLU- 29 14.286% * 0.0962% (0.97 1.0 1.00 0.02 0.24) = 0.096% QE LYS+ 112 - HG3 GLU- 29 14.286% * 0.0645% (0.65 1.0 1.00 0.02 0.02) = 0.064% HB3 PHE 45 - HG3 GLU- 29 14.286% * 0.0645% (0.65 1.0 1.00 0.02 0.02) = 0.064% HB3 ASP- 62 - HG3 GLU- 29 14.286% * 0.0605% (0.61 1.0 1.00 0.02 0.02) = 0.060% HB VAL 107 - HG3 GLU- 29 14.286% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.025% HG3 MET 96 - HG3 GLU- 29 14.286% * 0.0222% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 2192 (2.21, 1.79, 31.50 ppm): 7 chemical-shift based assignments, quality = 0.781, support = 3.54, residual support = 55.7: * O T QG GLN 17 - HB3 GLN 17 14.286% * 80.0931% (0.76 10.0 10.00 4.31 69.47) = 80.093% kept T HB VAL 70 - HB3 GLN 17 14.286% * 16.6056% (0.84 1.0 10.00 0.38 0.24) = 16.606% kept HB2 MET 96 - HB3 GLN 17 14.286% * 3.0706% (0.99 1.0 1.00 0.59 0.02) = 3.071% kept HG2 GLU- 100 - HB3 GLN 17 14.286% * 0.0678% (0.65 1.0 1.00 0.02 0.02) = 0.068% HB2 GLU- 25 - HB3 GLN 17 14.286% * 0.0678% (0.65 1.0 1.00 0.02 0.02) = 0.068% HB3 ASP- 76 - HB3 GLN 17 14.286% * 0.0593% (0.57 1.0 1.00 0.02 0.02) = 0.059% HB2 ASP- 105 - HB3 GLN 17 14.286% * 0.0357% (0.34 1.0 1.00 0.02 0.02) = 0.036% Peak 2193 (1.79, 1.79, 31.50 ppm): 1 diagonal assignment: * HB3 GLN 17 - HB3 GLN 17 (1.00) kept Peak 2195 (4.42, 1.79, 31.50 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 3.98, residual support = 69.2: * O T HA GLN 17 - HB3 GLN 17 12.500% * 99.5390% (1.00 10.0 10.00 4.00 69.47) = 99.539% kept HA SER 37 - HB3 GLN 17 12.500% * 0.0995% (1.00 1.0 1.00 0.02 0.02) = 0.100% HA THR 46 - HB3 GLN 17 12.500% * 0.0987% (0.99 1.0 1.00 0.02 0.02) = 0.099% HA VAL 42 - HB3 GLN 17 12.500% * 0.0604% (0.61 1.0 1.00 0.02 0.02) = 0.060% HA GLU- 15 - HB3 GLN 17 12.500% * 0.0564% (0.57 1.0 1.00 0.02 0.14) = 0.056% HA SER 13 - HB3 GLN 17 12.500% * 0.0564% (0.57 1.0 1.00 0.02 0.02) = 0.056% HA PRO 58 - HB3 GLN 17 12.500% * 0.0524% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA LEU 40 - HB3 GLN 17 12.500% * 0.0374% (0.38 1.0 1.00 0.02 0.02) = 0.037% Peak 2196 (2.01, 1.79, 31.50 ppm): 12 chemical-shift based assignments, quality = 0.985, support = 3.9, residual support = 63.8: * O T HB2 GLN 17 - HB3 GLN 17 8.333% * 91.8296% (1.00 10.0 10.00 4.23 69.47) = 91.830% kept T QB GLU- 15 - HB3 GLN 17 8.333% * 6.6710% (1.00 1.0 10.00 0.15 0.14) = 6.671% kept T HB3 PRO 68 - HB3 GLN 17 8.333% * 0.7353% (0.80 1.0 10.00 0.02 0.02) = 0.735% T HG3 GLN 30 - HB3 GLN 17 8.333% * 0.3775% (0.41 1.0 10.00 0.02 0.02) = 0.378% HB2 LYS+ 111 - HB3 GLN 17 8.333% * 0.0910% (0.99 1.0 1.00 0.02 0.02) = 0.091% HB3 GLU- 25 - HB3 GLN 17 8.333% * 0.0869% (0.95 1.0 1.00 0.02 0.02) = 0.087% QB GLU- 114 - HB3 GLN 17 8.333% * 0.0594% (0.65 1.0 1.00 0.02 0.02) = 0.059% HB ILE 19 - HB3 GLN 17 8.333% * 0.0520% (0.57 1.0 1.00 0.02 0.02) = 0.052% HG2 PRO 68 - HB3 GLN 17 8.333% * 0.0447% (0.49 1.0 1.00 0.02 0.02) = 0.045% HB3 GLU- 100 - HB3 GLN 17 8.333% * 0.0204% (0.22 1.0 1.00 0.02 0.02) = 0.020% HB ILE 119 - HB3 GLN 17 8.333% * 0.0161% (0.18 1.0 1.00 0.02 0.26) = 0.016% HB2 GLN 30 - HB3 GLN 17 8.333% * 0.0161% (0.18 1.0 1.00 0.02 0.02) = 0.016% Peak 2202 (1.92, 1.92, 30.50 ppm): 2 diagonal assignments: * HB3 GLU- 14 - HB3 GLU- 14 (1.00) kept HG3 MET 11 - HG3 MET 11 (0.34) kept Peak 2204 (1.92, 4.31, 56.62 ppm): 12 chemical-shift based assignments, quality = 0.807, support = 3.07, residual support = 35.7: * O T HB3 GLU- 14 - HA GLU- 14 8.333% * 69.6538% (1.00 10.0 10.00 2.96 36.54) = 69.654% kept O T HG3 MET 11 - HA MET 11 8.333% * 25.8570% (0.37 10.0 10.00 3.89 39.57) = 25.857% kept T HB3 GLU- 14 - HA MET 11 8.333% * 3.6571% (0.39 1.0 10.00 0.27 0.11) = 3.657% kept T HG3 MET 11 - HA GLU- 14 8.333% * 0.6589% (0.95 1.0 10.00 0.02 0.11) = 0.659% HB3 MET 96 - HA GLU- 14 8.333% * 0.0604% (0.87 1.0 1.00 0.02 0.02) = 0.060% HB2 LEU 40 - HA GLU- 14 8.333% * 0.0339% (0.49 1.0 1.00 0.02 0.02) = 0.034% HB3 MET 96 - HA MET 11 8.333% * 0.0237% (0.34 1.0 1.00 0.02 0.02) = 0.024% HB3 PRO 58 - HA GLU- 14 8.333% * 0.0194% (0.28 1.0 1.00 0.02 0.02) = 0.019% HB2 LEU 40 - HA MET 11 8.333% * 0.0133% (0.19 1.0 1.00 0.02 0.02) = 0.013% HB2 MET 92 - HA GLU- 14 8.333% * 0.0107% (0.15 1.0 1.00 0.02 0.02) = 0.011% HB3 PRO 58 - HA MET 11 8.333% * 0.0076% (0.11 1.0 1.00 0.02 0.02) = 0.008% HB2 MET 92 - HA MET 11 8.333% * 0.0042% (0.06 1.0 1.00 0.02 0.02) = 0.004% Peak 2207 (2.01, 2.01, 31.54 ppm): 2 diagonal assignments: * QB GLU- 15 - QB GLU- 15 (0.99) kept HB2 GLN 17 - HB2 GLN 17 (0.98) kept Peak 2213 (4.91, 4.91, 52.55 ppm): 1 diagonal assignment: * HA MET 92 - HA MET 92 (1.00) kept Peak 2215 (1.89, 1.89, 34.43 ppm): 1 diagonal assignment: * HB2 MET 92 - HB2 MET 92 (1.00) kept Peak 2216 (1.69, 1.69, 34.43 ppm): 1 diagonal assignment: * HB3 MET 92 - HB3 MET 92 (1.00) kept Peak 2219 (1.89, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 0.995, support = 3.95, residual support = 55.7: * O T HB2 MET 92 - HA MET 92 9.091% * 99.5277% (1.00 10.0 10.00 3.97 56.01) = 99.528% kept HB3 GLN 30 - HA MET 92 9.091% * 0.0961% (0.97 1.0 1.00 0.02 0.02) = 0.096% HB3 PRO 58 - HA MET 92 9.091% * 0.0941% (0.95 1.0 1.00 0.02 0.02) = 0.094% HB3 LYS+ 38 - HA MET 92 9.091% * 0.0831% (0.84 1.0 1.00 0.02 0.02) = 0.083% HB ILE 56 - HA MET 92 9.091% * 0.0684% (0.69 1.0 1.00 0.02 0.02) = 0.068% HG3 MET 11 - HA MET 92 9.091% * 0.0277% (0.28 1.0 1.00 0.02 0.02) = 0.028% QB LYS+ 106 - HA MET 92 9.091% * 0.0277% (0.28 1.0 1.00 0.02 0.02) = 0.028% QB LYS+ 81 - HA MET 92 9.091% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.025% HB3 GLN 90 - HA MET 92 9.091% * 0.0197% (0.20 1.0 1.00 0.02 0.12) = 0.020% QB LYS+ 33 - HA MET 92 9.091% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB3 GLU- 14 - HA MET 92 9.091% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 2220 (1.69, 4.91, 52.55 ppm): 10 chemical-shift based assignments, quality = 0.964, support = 4.14, residual support = 48.9: * O T HB3 MET 92 - HA MET 92 10.000% * 86.7743% (1.00 10.0 10.00 4.22 56.01) = 86.774% kept HG3 PRO 93 - HA MET 92 10.000% * 12.5859% (0.76 1.0 1.00 3.80 2.09) = 12.586% kept T QD LYS+ 38 - HA MET 92 10.000% * 0.1932% (0.22 1.0 10.00 0.02 0.02) = 0.193% HD2 LYS+ 111 - HA MET 92 10.000% * 0.0851% (0.98 1.0 1.00 0.02 0.02) = 0.085% HB2 LEU 73 - HA MET 92 10.000% * 0.0837% (0.97 1.0 1.00 0.02 0.02) = 0.084% QD LYS+ 106 - HA MET 92 10.000% * 0.0725% (0.84 1.0 1.00 0.02 0.02) = 0.072% HB2 LEU 123 - HA MET 92 10.000% * 0.0695% (0.80 1.0 1.00 0.02 0.02) = 0.069% QD LYS+ 99 - HA MET 92 10.000% * 0.0695% (0.80 1.0 1.00 0.02 0.02) = 0.069% QD LYS+ 102 - HA MET 92 10.000% * 0.0491% (0.57 1.0 1.00 0.02 0.02) = 0.049% QG1 ILE 56 - HA MET 92 10.000% * 0.0172% (0.20 1.0 1.00 0.02 0.02) = 0.017% Peak 2221 (2.31, 2.31, 33.13 ppm): 1 diagonal assignment: * HG2 MET 92 - HG2 MET 92 (1.00) kept Peak 2222 (2.24, 2.24, 33.13 ppm): 1 diagonal assignment: * HG3 MET 92 - HG3 MET 92 (1.00) kept Peak 2223 (2.31, 4.91, 52.55 ppm): 7 chemical-shift based assignments, quality = 0.996, support = 2.24, residual support = 55.8: * O T HG2 MET 92 - HA MET 92 14.286% * 99.5593% (1.00 10.0 10.00 2.25 56.01) = 99.559% kept HG3 GLU- 36 - HA MET 92 14.286% * 0.0996% (1.00 1.0 1.00 0.02 0.02) = 0.100% QG GLU- 114 - HA MET 92 14.286% * 0.0987% (0.99 1.0 1.00 0.02 0.02) = 0.099% HB2 GLU- 79 - HA MET 92 14.286% * 0.0961% (0.97 1.0 1.00 0.02 0.02) = 0.096% HG2 PRO 52 - HA MET 92 14.286% * 0.0644% (0.65 1.0 1.00 0.02 0.02) = 0.064% HG3 GLU- 25 - HA MET 92 14.286% * 0.0446% (0.45 1.0 1.00 0.02 0.02) = 0.045% QB MET 11 - HA MET 92 14.286% * 0.0374% (0.38 1.0 1.00 0.02 0.02) = 0.037% Peak 2224 (2.24, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 0.881, support = 3.65, residual support = 48.1: * O T HG3 MET 92 - HA MET 92 9.091% * 85.2506% (1.00 10.0 10.00 4.00 56.01) = 85.251% kept T HB2 ASP- 44 - HA MET 92 9.091% * 14.3660% (0.20 1.0 10.00 1.70 2.65) = 14.366% kept HB2 GLU- 29 - HA MET 92 9.091% * 0.0836% (0.98 1.0 1.00 0.02 0.02) = 0.084% HB2 ASP- 105 - HA MET 92 9.091% * 0.0683% (0.80 1.0 1.00 0.02 0.02) = 0.068% HG12 ILE 119 - HA MET 92 9.091% * 0.0586% (0.69 1.0 1.00 0.02 0.02) = 0.059% HB3 ASP- 76 - HA MET 92 9.091% * 0.0483% (0.57 1.0 1.00 0.02 0.02) = 0.048% HG2 GLU- 100 - HA MET 92 9.091% * 0.0415% (0.49 1.0 1.00 0.02 0.02) = 0.041% QG GLN 90 - HA MET 92 9.091% * 0.0291% (0.34 1.0 1.00 0.02 0.12) = 0.029% HB3 PHE 72 - HA MET 92 9.091% * 0.0237% (0.28 1.0 1.00 0.02 0.02) = 0.024% QG GLU- 14 - HA MET 92 9.091% * 0.0190% (0.22 1.0 1.00 0.02 0.02) = 0.019% QG GLU- 15 - HA MET 92 9.091% * 0.0115% (0.14 1.0 1.00 0.02 0.02) = 0.012% Peak 2226 (4.14, 4.14, 45.70 ppm): 1 diagonal assignment: * HA1 GLY 101 - HA1 GLY 101 (1.00) kept Peak 2228 (2.04, 1.87, 37.27 ppm): 11 chemical-shift based assignments, quality = 0.956, support = 0.784, residual support = 1.14: T HB2 GLN 30 - QB LYS+ 106 9.091% * 52.1667% (1.00 10.00 0.28 0.02) = 52.167% kept HB VAL 108 - QB LYS+ 106 9.091% * 31.5792% (0.92 1.00 1.81 3.53) = 31.579% kept HB ILE 119 - QB LYS+ 106 9.091% * 10.2480% (1.00 1.00 0.54 0.14) = 10.248% kept HG3 GLN 30 - QB LYS+ 106 9.091% * 4.6889% (0.87 1.00 0.29 0.02) = 4.689% kept HB3 GLU- 100 - QB LYS+ 106 9.091% * 0.3747% (0.99 1.00 0.02 0.02) = 0.375% HB2 ARG+ 54 - QB LYS+ 106 9.091% * 0.3279% (0.87 1.00 0.02 0.02) = 0.328% HB2 PRO 93 - QB LYS+ 106 9.091% * 0.2140% (0.57 1.00 0.02 0.02) = 0.214% HB3 PRO 68 - QB LYS+ 106 9.091% * 0.1840% (0.49 1.00 0.02 0.02) = 0.184% HB2 LYS+ 111 - QB LYS+ 106 9.091% * 0.0842% (0.22 1.00 0.02 0.02) = 0.084% QB GLU- 15 - QB LYS+ 106 9.091% * 0.0662% (0.18 1.00 0.02 0.02) = 0.066% HB2 GLN 17 - QB LYS+ 106 9.091% * 0.0662% (0.18 1.00 0.02 0.02) = 0.066% Peak 2229 (9.12, 3.71, 61.73 ppm): 3 chemical-shift based assignments, quality = 0.751, support = 3.97, residual support = 19.4: O HN ASP- 76 - HA VAL 75 33.333% * 96.6056% (0.76 10.0 4.06 20.02) = 96.606% kept HN VAL 108 - HA VAL 75 33.333% * 3.3329% (0.38 1.0 1.41 1.15) = 3.333% kept HN HIS 22 - HA VAL 75 33.333% * 0.0615% (0.49 1.0 0.02 0.02) = 0.062% Peak 2230 (8.53, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 0.903, support = 4.62, residual support = 64.2: O HN VAL 75 - HA VAL 75 50.000% * 88.2196% (0.90 10.0 4.90 72.48) = 88.220% kept HN ASP- 78 - HA VAL 75 50.000% * 11.7804% (0.95 1.0 2.53 2.46) = 11.780% kept Peak 2231 (4.88, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.723, support = 0.335, residual support = 5.53: HA PHE 45 - HB VAL 75 33.333% * 44.4402% (0.45 0.55 11.42) = 44.440% kept HA HIS 122 - HB VAL 75 33.333% * 30.7459% (0.92 0.18 1.47) = 30.746% kept HA VAL 41 - HB VAL 75 33.333% * 24.8139% (0.97 0.14 0.02) = 24.814% kept Peak 2232 (6.85, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.777, support = 1.42, residual support = 6.51: QD PHE 45 - HB VAL 75 33.333% * 51.9538% (0.87 1.55 11.42) = 51.954% kept HD2 HIS 122 - HB VAL 75 33.333% * 39.4098% (0.69 1.49 1.47) = 39.410% kept HE22 GLN 116 - HB VAL 75 33.333% * 8.6364% (0.65 0.35 0.02) = 8.636% kept Peak 2233 (6.72, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 2.7, residual support = 7.61: T HZ PHE 72 - HB VAL 75 50.000% * 99.9753% (0.80 10.00 2.70 7.61) = 99.975% kept HZ2 TRP 27 - HB VAL 75 50.000% * 0.0247% (0.20 1.00 0.02 1.98) = 0.025% Peak 2234 (8.54, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.971, support = 4.06, residual support = 68.4: O HN VAL 75 - HB VAL 75 50.000% * 94.1610% (0.99 10.0 4.19 72.48) = 94.161% kept HN ASP- 78 - HB VAL 75 50.000% * 5.8390% (0.65 1.0 1.90 2.46) = 5.839% kept Peak 2235 (6.71, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.461, support = 2.31, residual support = 10.3: T QE PHE 45 - QG1 VAL 75 33.333% * 70.7731% (0.34 10.00 2.44 11.42) = 70.773% kept HZ PHE 72 - QG1 VAL 75 33.333% * 17.7957% (0.90 1.00 1.91 7.61) = 17.796% kept QD PHE 72 - QG1 VAL 75 33.333% * 11.4312% (0.53 1.00 2.09 7.61) = 11.431% kept Peak 2236 (6.86, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.856, support = 2.37, residual support = 9.2: QD PHE 45 - QG1 VAL 75 33.333% * 78.7507% (1.00 2.69 11.42) = 78.751% kept HD2 HIS 122 - QG1 VAL 75 33.333% * 14.1200% (0.34 1.41 1.47) = 14.120% kept HE22 GLN 116 - QG1 VAL 75 33.333% * 7.1293% (0.31 0.79 0.02) = 7.129% kept Peak 2237 (8.53, 0.44, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.917, support = 4.17, residual support = 43.0: HN VAL 75 - QG1 VAL 75 50.000% * 57.9720% (0.90 4.80 72.48) = 57.972% kept HN ASP- 78 - QG1 VAL 75 50.000% * 42.0280% (0.95 3.30 2.46) = 42.028% kept Peak 2238 (9.12, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.543, support = 3.21, residual support = 12.0: HN ASP- 76 - QG1 VAL 75 33.333% * 57.7643% (0.41 4.27 20.02) = 57.764% kept HN VAL 108 - QG1 VAL 75 33.333% * 42.1056% (0.73 1.76 1.15) = 42.106% kept HN HIS 22 - QG1 VAL 75 33.333% * 0.1302% (0.20 0.02 0.02) = 0.130% Peak 2239 (3.09, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.754, support = 0.74, residual support = 1.78: HB2 CYS 21 - QG2 VAL 75 33.333% * 98.7151% (0.76 0.75 1.81) = 98.715% kept QE LYS+ 111 - QG2 VAL 75 33.333% * 0.6817% (0.20 0.02 0.02) = 0.682% QE LYS+ 81 - QG2 VAL 75 33.333% * 0.6032% (0.18 0.02 0.02) = 0.603% Peak 2240 (6.37, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.631, support = 0.829, residual support = 7.43: HZ PHE 45 - QG2 VAL 75 50.000% * 57.7273% (0.76 0.75 11.42) = 57.727% kept HZ3 TRP 27 - QG2 VAL 75 50.000% * 42.2727% (0.45 0.94 1.98) = 42.273% kept Peak 2241 (6.69, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.894, support = 2.04, residual support = 9.41: QE PHE 45 - QG2 VAL 75 33.333% * 47.2437% (0.97 2.19 11.42) = 47.244% kept QD PHE 72 - QG2 VAL 75 33.333% * 40.9537% (1.00 1.84 7.61) = 40.954% kept HZ PHE 72 - QG2 VAL 75 33.333% * 11.8026% (0.25 2.12 7.61) = 11.803% kept Peak 2242 (7.33, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 0.765, support = 0.89, residual support = 1.24: HE3 TRP 27 - QG2 VAL 75 14.286% * 62.5959% (0.80 1.15 1.98) = 62.596% kept HN THR 23 - QG2 VAL 75 14.286% * 22.6220% (0.97 0.35 0.02) = 22.622% kept HD2 HIS 22 - QG2 VAL 75 14.286% * 10.9797% (0.20 0.82 0.02) = 10.980% kept QE PHE 95 - QG2 VAL 75 14.286% * 1.3296% (0.98 0.02 0.02) = 1.330% kept QD PHE 55 - QG2 VAL 75 14.286% * 1.1767% (0.87 0.02 0.02) = 1.177% kept HN LEU 67 - QG2 VAL 75 14.286% * 0.8775% (0.65 0.02 0.02) = 0.878% HD1 TRP 49 - QG2 VAL 75 14.286% * 0.4187% (0.31 0.02 0.02) = 0.419% Peak 2243 (8.53, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.911, support = 3.81, residual support = 52.4: HN VAL 75 - QG2 VAL 75 50.000% * 71.3502% (0.90 4.63 72.48) = 71.350% kept HN ASP- 78 - QG2 VAL 75 50.000% * 28.6498% (0.95 1.76 2.46) = 28.650% kept Peak 2244 (9.15, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.646, support = 0.637, residual support = 1.12: HN VAL 108 - QG2 VAL 75 50.000% * 97.2144% (0.65 0.65 1.15) = 97.214% kept HN VAL 43 - QG2 VAL 75 50.000% * 2.7856% (0.61 0.02 0.02) = 2.786% kept Peak 2245 (9.13, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.211, support = 3.32, residual support = 29.6: O HN ASP- 76 - HB3 ASP- 76 50.000% * 91.3121% (0.15 10.0 3.61 32.43) = 91.312% kept HN VAL 108 - HB3 ASP- 76 50.000% * 8.6879% (0.84 1.0 0.35 0.02) = 8.688% kept Peak 2246 (9.12, 2.90, 42.19 ppm): 9 chemical-shift based assignments, quality = 0.42, support = 3.48, residual support = 31.4: O HN ASP- 76 - HB2 ASP- 76 11.111% * 96.8863% (0.41 10.0 3.58 32.43) = 96.886% kept HN VAL 108 - HB2 ASP- 76 11.111% * 2.9547% (0.73 1.0 0.35 0.02) = 2.955% kept HN HIS 22 - HB2 ASP- 76 11.111% * 0.0466% (0.20 1.0 0.02 0.02) = 0.047% HN VAL 108 - QE LYS+ 66 11.111% * 0.0356% (0.15 1.0 0.02 0.02) = 0.036% HN VAL 108 - QE LYS+ 33 11.111% * 0.0255% (0.11 1.0 0.02 0.02) = 0.026% HN ASP- 76 - QE LYS+ 66 11.111% * 0.0201% (0.09 1.0 0.02 0.02) = 0.020% HN ASP- 76 - QE LYS+ 33 11.111% * 0.0145% (0.06 1.0 0.02 0.02) = 0.014% HN HIS 22 - QE LYS+ 66 11.111% * 0.0097% (0.04 1.0 0.02 0.02) = 0.010% HN HIS 22 - QE LYS+ 33 11.111% * 0.0070% (0.03 1.0 0.02 0.02) = 0.007% Peak 2247 (8.10, 3.58, 65.17 ppm): 4 chemical-shift based assignments, quality = 0.529, support = 0.462, residual support = 0.153: HN THR 26 - HA THR 77 25.000% * 53.0185% (0.65 0.57 0.14) = 53.019% kept HN LEU 80 - HA THR 77 25.000% * 23.7229% (0.38 0.44 0.31) = 23.723% kept HN ALA 34 - HA THR 77 25.000% * 13.4897% (0.28 0.34 0.02) = 13.490% kept HN CYS 53 - HA THR 77 25.000% * 9.7688% (0.61 0.11 0.02) = 9.769% kept Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2248 (8.54, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.674, support = 3.94, residual support = 20.4: O HN ASP- 78 - HA THR 77 50.000% * 92.0557% (0.65 10.0 4.19 22.06) = 92.056% kept HN VAL 75 - HA THR 77 50.000% * 7.9443% (0.99 1.0 1.13 0.89) = 7.944% kept Peak 2249 (9.29, 3.58, 65.17 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 3.99, residual support = 32.4: O HN THR 77 - HA THR 77 100.000% *100.0000% (0.53 10.0 3.99 32.41) = 100.000% kept Peak 2250 (6.87, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.95, residual support = 5.4: T QD PHE 45 - QG2 THR 77 100.000% *100.0000% (0.80 10.00 2.95 5.40) = 100.000% kept Peak 2251 (8.47, 1.30, 23.34 ppm): 5 chemical-shift based assignments, quality = 0.847, support = 2.74, residual support = 6.91: HN THR 46 - QG2 THR 77 20.000% * 97.6547% (0.87 2.80 7.08) = 97.655% kept HN LYS+ 74 - QG2 THR 77 20.000% * 0.7875% (0.98 0.02 0.02) = 0.787% HN MET 11 - QG2 THR 77 20.000% * 0.5834% (0.73 0.02 0.02) = 0.583% HN MET 92 - QG2 THR 77 20.000% * 0.5518% (0.69 0.02 0.02) = 0.552% HN LYS+ 112 - QG2 THR 77 20.000% * 0.4227% (0.53 0.02 0.16) = 0.423% Peak 2252 (9.28, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 3.73, residual support = 32.4: HN THR 77 - QG2 THR 77 100.000% *100.0000% (0.87 3.73 32.41) = 100.000% kept Peak 2253 (4.64, 1.48, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.624, support = 1.33, residual support = 3.24: HA ALA 20 - HB2 LYS+ 74 50.000% * 57.2814% (0.61 1.51 4.08) = 57.281% kept HA LEU 71 - HB2 LYS+ 74 50.000% * 42.7186% (0.64 1.08 2.12) = 42.719% kept Peak 2254 (4.64, 1.41, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.782, support = 1.93, residual support = 3.14: HA ALA 20 - HB3 LYS+ 74 50.000% * 52.1123% (0.76 2.05 4.08) = 52.112% kept HA LEU 71 - HB3 LYS+ 74 50.000% * 47.8877% (0.80 1.80 2.12) = 47.888% kept Peak 2255 (4.94, 1.41, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.8, support = 6.11, residual support = 161.9: O HA LYS+ 74 - HB3 LYS+ 74 33.333% * 99.8966% (0.80 10.0 6.12 162.06) = 99.897% kept HA THR 94 - HB3 LYS+ 74 33.333% * 0.0757% (0.61 1.0 0.02 0.02) = 0.076% HA MET 92 - HB3 LYS+ 74 33.333% * 0.0278% (0.22 1.0 0.02 0.02) = 0.028% Peak 2256 (5.05, 2.06, 34.10 ppm): 2 chemical-shift based assignments, quality = 0.486, support = 5.91, residual support = 125.2: O T HA PRO 93 - HB2 PRO 93 50.000% * 99.9221% (0.49 10.0 10.00 5.91 125.29) = 99.922% kept T HA PRO 93 - HG3 GLN 30 50.000% * 0.0779% (0.04 1.0 10.00 0.02 0.02) = 0.078% Peak 2257 (1.71, 1.36, 34.10 ppm): 8 chemical-shift based assignments, quality = 0.566, support = 1.01, residual support = 1.05: HB3 MET 92 - HB3 PRO 93 12.500% * 49.6237% (0.41 1.00 1.79 2.09) = 49.624% kept HB3 LYS+ 99 - HB3 PRO 93 12.500% * 17.9013% (0.80 1.00 0.33 0.02) = 17.901% kept QD LYS+ 99 - HB3 PRO 93 12.500% * 17.9013% (0.80 1.00 0.33 0.02) = 17.901% kept T HB2 LEU 73 - HB3 PRO 93 12.500% * 7.6508% (0.57 10.00 0.02 0.02) = 7.651% kept T HD2 LYS+ 111 - HB3 PRO 93 12.500% * 4.1710% (0.31 10.00 0.02 0.02) = 4.171% kept QG1 ILE 56 - HB3 PRO 93 12.500% * 1.2119% (0.90 1.00 0.02 0.02) = 1.212% kept QD LYS+ 106 - HB3 PRO 93 12.500% * 1.0328% (0.76 1.00 0.02 0.02) = 1.033% kept HB ILE 89 - HB3 PRO 93 12.500% * 0.5072% (0.38 1.00 0.02 0.02) = 0.507% Peak 2258 (2.07, 1.36, 34.10 ppm): 10 chemical-shift based assignments, quality = 0.796, support = 5.89, residual support = 124.6: O HB2 PRO 93 - HB3 PRO 93 10.000% * 99.4465% (0.80 10.0 5.92 125.29) = 99.446% kept HG2 MET 11 - HB3 PRO 93 10.000% * 0.0994% (0.80 1.0 0.02 0.02) = 0.099% HB2 GLU- 14 - HB3 PRO 93 10.000% * 0.0949% (0.76 1.0 0.02 0.02) = 0.095% HG2 PRO 58 - HB3 PRO 93 10.000% * 0.0853% (0.69 1.0 0.02 0.02) = 0.085% HG3 PRO 52 - HB3 PRO 93 10.000% * 0.0853% (0.69 1.0 0.02 0.02) = 0.085% HB2 ARG+ 54 - HB3 PRO 93 10.000% * 0.0605% (0.49 1.0 0.02 0.02) = 0.060% HB VAL 108 - HB3 PRO 93 10.000% * 0.0511% (0.41 1.0 0.02 0.02) = 0.051% HB ILE 119 - HB3 PRO 93 10.000% * 0.0276% (0.22 1.0 0.02 0.02) = 0.028% HB2 GLN 30 - HB3 PRO 93 10.000% * 0.0276% (0.22 1.0 0.02 0.02) = 0.028% HB3 GLU- 100 - HB3 PRO 93 10.000% * 0.0218% (0.18 1.0 0.02 0.02) = 0.022% Peak 2259 (5.06, 1.36, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 5.16, residual support = 125.3: O HA PRO 93 - HB3 PRO 93 100.000% *100.0000% (0.92 10.0 5.16 125.29) = 100.000% kept Peak 2260 (6.87, 1.36, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 1.74, residual support = 4.84: QD PHE 45 - HB3 PRO 93 100.000% *100.0000% (0.76 1.74 4.84) = 100.000% kept Peak 2263 (0.74, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.883, support = 1.53, residual support = 4.26: QD1 ILE 19 - HG2 GLN 30 16.667% * 46.7161% (0.95 1.67 7.82) = 46.716% kept QD2 LEU 104 - HG2 GLN 30 16.667% * 41.9639% (0.84 1.70 1.44) = 41.964% kept QG2 VAL 18 - HG2 GLN 30 16.667% * 10.0571% (0.90 0.38 0.02) = 10.057% kept QG2 THR 46 - HG2 GLN 30 16.667% * 0.5698% (0.97 0.02 0.02) = 0.570% QG1 VAL 43 - HG2 GLN 30 16.667% * 0.4056% (0.69 0.02 0.02) = 0.406% QG1 VAL 41 - HG2 GLN 30 16.667% * 0.2874% (0.49 0.02 0.02) = 0.287% Peak 2264 (1.52, 2.73, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.722, support = 1.02, residual support = 3.71: T HD2 LYS+ 121 - HG2 GLN 30 11.111% * 56.2880% (0.76 10.00 1.39 4.21) = 56.288% kept T HB3 LYS+ 121 - HG2 GLN 30 11.111% * 21.0735% (0.73 10.00 0.55 4.21) = 21.073% kept T QG2 THR 26 - HG2 GLN 30 11.111% * 18.7990% (0.61 10.00 0.58 2.24) = 18.799% kept HG LEU 104 - HG2 GLN 30 11.111% * 2.0042% (0.73 1.00 0.52 1.44) = 2.004% kept T QD LYS+ 66 - HG2 GLN 30 11.111% * 1.0601% (1.00 10.00 0.02 0.02) = 1.060% kept T HD3 LYS+ 74 - HG2 GLN 30 11.111% * 0.6015% (0.57 10.00 0.02 0.02) = 0.602% HG2 LYS+ 65 - HG2 GLN 30 11.111% * 0.0730% (0.69 1.00 0.02 0.02) = 0.073% HB3 LYS+ 111 - HG2 GLN 30 11.111% * 0.0644% (0.61 1.00 0.02 0.02) = 0.064% HB2 LYS+ 74 - HG2 GLN 30 11.111% * 0.0362% (0.34 1.00 0.02 0.02) = 0.036% Peak 2265 (0.36, 1.19, 32.81 ppm): 3 chemical-shift based assignments, quality = 0.944, support = 6.9, residual support = 216.0: O T HG2 LYS+ 112 - HB3 LYS+ 112 33.333% * 99.8036% (0.95 10.0 10.00 6.91 216.47) = 99.804% kept QG1 VAL 42 - HB3 LYS+ 112 33.333% * 0.1018% (0.97 1.0 1.00 0.02 0.02) = 0.102% QB ALA 47 - HB3 LYS+ 112 33.333% * 0.0946% (0.90 1.0 1.00 0.02 0.02) = 0.095% Peak 2266 (3.47, 1.19, 32.81 ppm): 4 chemical-shift based assignments, quality = 0.725, support = 6.47, residual support = 216.2: O T HA LYS+ 112 - HB3 LYS+ 112 25.000% * 99.8561% (0.73 10.0 10.00 6.48 216.47) = 99.856% kept HB2 HIS 122 - HB3 LYS+ 112 25.000% * 0.0617% (0.45 1.0 1.00 0.02 0.02) = 0.062% HB2 HIS 22 - HB3 LYS+ 112 25.000% * 0.0516% (0.38 1.0 1.00 0.02 0.21) = 0.052% HB THR 46 - HB3 LYS+ 112 25.000% * 0.0306% (0.22 1.0 1.00 0.02 0.02) = 0.031% Peak 2267 (8.49, 1.19, 32.81 ppm): 5 chemical-shift based assignments, quality = 0.964, support = 5.74, residual support = 212.2: O HN LYS+ 112 - HB3 LYS+ 112 20.000% * 98.0320% (0.97 10.0 5.85 216.47) = 98.032% kept HN MET 11 - HB3 LYS+ 112 20.000% * 1.8259% (1.00 1.0 0.36 0.02) = 1.826% kept HN LYS+ 74 - HB3 LYS+ 112 20.000% * 0.0813% (0.80 1.0 0.02 0.02) = 0.081% HN THR 46 - HB3 LYS+ 112 20.000% * 0.0381% (0.38 1.0 0.02 0.02) = 0.038% HN MET 92 - HB3 LYS+ 112 20.000% * 0.0226% (0.22 1.0 0.02 0.02) = 0.023% Peak 2268 (8.50, 1.37, 32.81 ppm): 8 chemical-shift based assignments, quality = 0.814, support = 5.52, residual support = 208.3: O HN LYS+ 112 - HB2 LYS+ 112 12.500% * 96.2180% (0.84 10.0 5.68 216.47) = 96.218% kept HN ASP- 78 - HB2 LYS+ 112 12.500% * 3.0439% (0.34 1.0 1.55 1.75) = 3.044% kept HN MET 11 - HB2 LYS+ 112 12.500% * 0.4955% (0.65 1.0 0.13 0.02) = 0.495% HN LYS+ 112 - HB VAL 42 12.500% * 0.0811% (0.70 1.0 0.02 0.02) = 0.081% HN MET 11 - HB VAL 42 12.500% * 0.0628% (0.55 1.0 0.02 0.02) = 0.063% HN LYS+ 74 - HB2 LYS+ 112 12.500% * 0.0356% (0.31 1.0 0.02 0.02) = 0.036% HN ASP- 78 - HB VAL 42 12.500% * 0.0331% (0.29 1.0 0.02 0.13) = 0.033% HN LYS+ 74 - HB VAL 42 12.500% * 0.0300% (0.26 1.0 0.02 0.02) = 0.030% Peak 2269 (5.28, 1.39, 32.90 ppm): 4 chemical-shift based assignments, quality = 0.583, support = 0.756, residual support = 1.47: HA PHE 72 - HB VAL 42 25.000% * 46.5655% (0.85 0.63 2.11) = 46.566% kept HA MET 96 - HB VAL 42 25.000% * 22.3463% (0.19 1.33 0.02) = 22.346% kept HA PHE 72 - HB2 LYS+ 112 25.000% * 21.8751% (0.60 0.42 0.26) = 21.875% kept HA MET 96 - HB2 LYS+ 112 25.000% * 9.2130% (0.14 0.78 4.66) = 9.213% kept Peak 2270 (8.95, 1.39, 32.90 ppm): 8 chemical-shift based assignments, quality = 0.785, support = 4.88, residual support = 56.1: O HN VAL 42 - HB VAL 42 12.500% * 80.1931% (0.80 10.0 5.42 69.61) = 80.193% kept HN LEU 73 - HB VAL 42 12.500% * 13.6620% (0.80 1.0 3.41 1.66) = 13.662% kept HN LYS+ 106 - HB VAL 42 12.500% * 3.9580% (0.56 1.0 1.41 0.93) = 3.958% kept HN LEU 73 - HB2 LYS+ 112 12.500% * 2.0495% (0.57 1.0 0.72 1.98) = 2.049% kept HN VAL 42 - HB2 LYS+ 112 12.500% * 0.0566% (0.57 1.0 0.02 0.02) = 0.057% HN LYS+ 106 - HB2 LYS+ 112 12.500% * 0.0397% (0.40 1.0 0.02 0.02) = 0.040% HN ILE 19 - HB VAL 42 12.500% * 0.0242% (0.24 1.0 0.02 1.07) = 0.024% HN ILE 19 - HB2 LYS+ 112 12.500% * 0.0170% (0.17 1.0 0.02 0.02) = 0.017% Peak 2271 (7.30, 1.39, 32.90 ppm): 10 chemical-shift based assignments, quality = 0.58, support = 1.58, residual support = 1.47: QD PHE 60 - HB VAL 42 10.000% * 49.7484% (0.66 2.33 2.54) = 49.748% kept QD PHE 60 - HB2 LYS+ 112 10.000% * 16.3977% (0.47 1.09 0.37) = 16.398% kept HN LYS+ 81 - HB VAL 42 10.000% * 16.2019% (0.86 0.59 0.02) = 16.202% kept HE3 TRP 27 - HB VAL 42 10.000% * 8.1589% (0.22 1.17 1.64) = 8.159% kept HN LYS+ 66 - HB VAL 42 10.000% * 4.1255% (0.24 0.53 0.02) = 4.126% kept HE3 TRP 27 - HB2 LYS+ 112 10.000% * 2.5834% (0.15 0.53 0.13) = 2.583% kept QD PHE 55 - HB2 LYS+ 112 10.000% * 2.1732% (0.12 0.56 0.02) = 2.173% kept HN LYS+ 81 - HB2 LYS+ 112 10.000% * 0.3907% (0.61 0.02 0.02) = 0.391% QD PHE 55 - HB VAL 42 10.000% * 0.1105% (0.17 0.02 0.02) = 0.111% HN LYS+ 66 - HB2 LYS+ 112 10.000% * 0.1096% (0.17 0.02 0.02) = 0.110% Peak 2272 (6.71, 1.39, 32.90 ppm): 6 chemical-shift based assignments, quality = 0.462, support = 0.532, residual support = 1.45: T QD PHE 72 - HB VAL 42 16.667% * 52.5582% (0.46 10.00 0.54 2.11) = 52.558% kept T QD PHE 72 - HB2 LYS+ 112 16.667% * 28.6478% (0.32 10.00 0.42 0.26) = 28.648% kept HZ PHE 72 - HB VAL 42 16.667% * 12.0223% (0.78 1.00 0.73 2.11) = 12.022% kept HZ PHE 72 - HB2 LYS+ 112 16.667% * 6.5582% (0.55 1.00 0.56 0.26) = 6.558% kept QE PHE 45 - HB VAL 42 16.667% * 0.1252% (0.30 1.00 0.02 0.02) = 0.125% QE PHE 45 - HB2 LYS+ 112 16.667% * 0.0883% (0.21 1.00 0.02 0.36) = 0.088% Peak 2273 (8.88, 4.14, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.161, support = 2.77, residual support = 14.6: O HN GLY 101 - HA1 GLY 101 50.000% * 96.9841% (0.14 10.0 2.86 15.03) = 96.984% kept HN LEU 40 - HA1 GLY 101 50.000% * 3.0159% (1.00 1.0 0.08 0.02) = 3.016% kept Peak 2274 (8.87, 3.52, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.372, support = 2.83, residual support = 14.9: O HN GLY 101 - HA2 GLY 101 50.000% * 99.1081% (0.38 10.0 2.86 15.03) = 99.108% kept HN LEU 40 - HA2 GLY 101 50.000% * 0.8919% (0.80 1.0 0.08 0.02) = 0.892% Peak 2275 (8.24, 4.31, 53.06 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 1.72, residual support = 4.5: O HN SER 13 - HA ALA 12 50.000% * 99.9814% (0.84 10.0 1.72 4.50) = 99.981% kept HN VAL 18 - HA ALA 12 50.000% * 0.0186% (0.13 1.0 0.02 0.02) = 0.019% Peak 2276 (8.38, 4.31, 53.06 ppm): 4 chemical-shift based assignments, quality = 0.849, support = 2.2, residual support = 11.4: O HN ALA 12 - HA ALA 12 25.000% * 99.8617% (0.85 10.0 2.20 11.43) = 99.862% kept HN ASN 35 - HA ALA 12 25.000% * 0.0618% (0.53 1.0 0.02 0.02) = 0.062% HN LEU 115 - HA ALA 12 25.000% * 0.0382% (0.33 1.0 0.02 0.02) = 0.038% HN PHE 97 - HA ALA 12 25.000% * 0.0382% (0.33 1.0 0.02 0.02) = 0.038% Peak 2277 (8.36, 1.39, 19.22 ppm): 4 chemical-shift based assignments, quality = 0.459, support = 2.2, residual support = 11.4: O HN ALA 12 - QB ALA 12 25.000% * 99.7294% (0.46 10.0 2.20 11.43) = 99.729% kept HN ASN 35 - QB ALA 12 25.000% * 0.1891% (0.87 1.0 0.02 0.02) = 0.189% HN LYS+ 99 - QB ALA 12 25.000% * 0.0456% (0.21 1.0 0.02 0.02) = 0.046% HE1 HIS 122 - QB ALA 12 25.000% * 0.0359% (0.17 1.0 0.02 0.02) = 0.036% Peak 2278 (8.39, 4.29, 56.56 ppm): 8 chemical-shift based assignments, quality = 0.64, support = 3.44, residual support = 10.6: O HN ALA 12 - HA MET 11 12.500% * 98.9088% (0.65 10.0 3.48 10.70) = 98.909% kept HN ALA 12 - HA GLU- 14 12.500% * 0.7029% (0.25 1.0 0.36 0.02) = 0.703% HN PHE 97 - HA MET 11 12.500% * 0.1224% (0.80 1.0 0.02 0.02) = 0.122% HN LEU 115 - HA MET 11 12.500% * 0.1224% (0.80 1.0 0.02 0.02) = 0.122% HN PHE 97 - HA GLU- 14 12.500% * 0.0480% (0.31 1.0 0.02 0.02) = 0.048% HN LEU 115 - HA GLU- 14 12.500% * 0.0480% (0.31 1.0 0.02 0.02) = 0.048% HN ASN 35 - HA MET 11 12.500% * 0.0340% (0.22 1.0 0.02 0.02) = 0.034% HN ASN 35 - HA GLU- 14 12.500% * 0.0134% (0.09 1.0 0.02 0.02) = 0.013% Peak 2279 (8.38, 1.92, 30.22 ppm): 8 chemical-shift based assignments, quality = 0.927, support = 3.3, residual support = 10.1: HN ALA 12 - HG3 MET 11 12.500% * 94.5019% (0.97 3.47 10.70) = 94.502% kept HN ALA 12 - HB3 GLU- 14 12.500% * 4.4370% (0.34 0.46 0.02) = 4.437% kept HN ASN 35 - HG3 MET 11 12.500% * 0.3193% (0.57 0.02 0.02) = 0.319% HN PHE 97 - HG3 MET 11 12.500% * 0.2319% (0.41 0.02 0.02) = 0.232% HN LEU 115 - HG3 MET 11 12.500% * 0.2319% (0.41 0.02 0.02) = 0.232% HN ASN 35 - HB3 GLU- 14 12.500% * 0.1134% (0.20 0.02 0.02) = 0.113% HN LEU 115 - HB3 GLU- 14 12.500% * 0.0823% (0.15 0.02 0.02) = 0.082% HN PHE 97 - HB3 GLU- 14 12.500% * 0.0823% (0.15 0.02 0.02) = 0.082% Peak 2280 (8.32, 4.41, 58.75 ppm): 18 chemical-shift based assignments, quality = 0.902, support = 2.01, residual support = 5.91: O HN GLU- 14 - HA SER 13 5.556% * 96.9747% (0.92 10.0 2.06 6.10) = 96.975% kept HN GLN 30 - HA SER 37 5.556% * 1.6856% (0.43 1.0 0.75 0.02) = 1.686% kept HN LYS+ 99 - HA THR 46 5.556% * 0.5645% (0.44 1.0 0.24 0.02) = 0.565% HN GLN 30 - HA SER 13 5.556% * 0.0841% (0.80 1.0 0.02 0.02) = 0.084% HE1 HIS 122 - HA SER 13 5.556% * 0.0841% (0.80 1.0 0.02 0.02) = 0.084% HN LYS+ 99 - HA SER 13 5.556% * 0.0763% (0.73 1.0 0.02 0.02) = 0.076% HN ASP- 86 - HA SER 13 5.556% * 0.0763% (0.73 1.0 0.02 0.02) = 0.076% HN GLU- 14 - HA THR 46 5.556% * 0.0587% (0.56 1.0 0.02 0.02) = 0.059% HN GLU- 14 - HA SER 37 5.556% * 0.0518% (0.49 1.0 0.02 0.02) = 0.052% HE1 HIS 122 - HA THR 46 5.556% * 0.0509% (0.48 1.0 0.02 0.02) = 0.051% HN GLN 30 - HA THR 46 5.556% * 0.0509% (0.48 1.0 0.02 0.02) = 0.051% HN ASP- 86 - HA THR 46 5.556% * 0.0462% (0.44 1.0 0.02 0.02) = 0.046% HE1 HIS 122 - HA SER 37 5.556% * 0.0449% (0.43 1.0 0.02 0.02) = 0.045% HN LYS+ 99 - HA SER 37 5.556% * 0.0408% (0.39 1.0 0.02 0.02) = 0.041% HN ASP- 86 - HA SER 37 5.556% * 0.0408% (0.39 1.0 0.02 0.02) = 0.041% HN GLU- 29 - HA SER 13 5.556% * 0.0324% (0.31 1.0 0.02 0.02) = 0.032% HN GLU- 29 - HA THR 46 5.556% * 0.0196% (0.19 1.0 0.02 0.02) = 0.020% HN GLU- 29 - HA SER 37 5.556% * 0.0173% (0.16 1.0 0.02 0.02) = 0.017% Peak 2281 (8.93, 4.41, 58.75 ppm): 9 chemical-shift based assignments, quality = 0.533, support = 0.349, residual support = 0.651: HN ILE 19 - HA THR 46 11.111% * 58.4570% (0.60 0.47 1.10) = 58.457% kept HN LEU 73 - HA THR 46 11.111% * 21.5937% (0.34 0.30 0.02) = 21.594% kept HN VAL 42 - HA THR 46 11.111% * 6.4235% (0.34 0.09 0.02) = 6.424% kept HN ILE 19 - HA SER 13 11.111% * 4.1146% (0.99 0.02 0.02) = 4.115% kept HN LEU 73 - HA SER 13 11.111% * 2.3503% (0.57 0.02 0.02) = 2.350% kept HN VAL 42 - HA SER 13 11.111% * 2.3503% (0.57 0.02 0.02) = 2.350% kept HN ILE 19 - HA SER 37 11.111% * 2.1987% (0.53 0.02 0.02) = 2.199% kept HN LEU 73 - HA SER 37 11.111% * 1.2559% (0.30 0.02 0.02) = 1.256% kept HN VAL 42 - HA SER 37 11.111% * 1.2559% (0.30 0.02 0.02) = 1.256% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2282 (7.91, 3.88, 64.19 ppm): 8 chemical-shift based assignments, quality = 0.822, support = 3.55, residual support = 27.0: O HN SER 37 - HB3 SER 37 12.500% * 97.5439% (0.83 10.0 3.63 27.67) = 97.544% kept HN ILE 89 - HB3 SER 37 12.500% * 1.7684% (0.82 1.0 0.37 0.02) = 1.768% kept HN ILE 119 - HB3 SER 37 12.500% * 0.4112% (0.70 1.0 0.10 1.56) = 0.411% HN SER 37 - QB SER 13 12.500% * 0.0746% (0.63 1.0 0.02 0.02) = 0.075% HN ILE 89 - QB SER 13 12.500% * 0.0738% (0.63 1.0 0.02 0.02) = 0.074% HN ILE 119 - QB SER 13 12.500% * 0.0629% (0.53 1.0 0.02 0.02) = 0.063% HN CYS 21 - HB3 SER 37 12.500% * 0.0369% (0.31 1.0 0.02 0.02) = 0.037% HN CYS 21 - QB SER 13 12.500% * 0.0283% (0.24 1.0 0.02 0.02) = 0.028% Peak 2283 (4.34, 1.92, 30.50 ppm): 8 chemical-shift based assignments, quality = 0.613, support = 0.02, residual support = 0.02: HA TRP 87 - HB3 GLU- 14 12.500% * 33.2545% (1.00 0.02 0.02) = 33.255% kept HA PHE 59 - HB3 GLU- 14 12.500% * 22.8936% (0.69 0.02 0.02) = 22.894% kept HA LEU 104 - HB3 GLU- 14 12.500% * 12.5086% (0.38 0.02 0.02) = 12.509% kept HA TRP 87 - HG3 MET 11 12.500% * 11.8063% (0.35 0.02 0.02) = 11.806% kept HA PHE 59 - HG3 MET 11 12.500% * 8.1279% (0.24 0.02 0.02) = 8.128% kept HA ASP- 113 - HB3 GLU- 14 12.500% * 5.1424% (0.15 0.02 0.02) = 5.142% kept HA LEU 104 - HG3 MET 11 12.500% * 4.4409% (0.13 0.02 0.02) = 4.441% kept HA ASP- 113 - HG3 MET 11 12.500% * 1.8257% (0.05 0.02 0.02) = 1.826% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2285 (8.33, 1.92, 30.50 ppm): 10 chemical-shift based assignments, quality = 0.919, support = 3.65, residual support = 36.4: O HN GLU- 14 - HB3 GLU- 14 10.000% * 99.5831% (0.92 10.0 3.67 36.54) = 99.583% kept HN LYS+ 99 - HB3 GLU- 14 10.000% * 0.1079% (1.00 1.0 0.02 0.02) = 0.108% HE1 HIS 122 - HB3 GLU- 14 10.000% * 0.1069% (0.99 1.0 0.02 0.02) = 0.107% HN LYS+ 99 - HG3 MET 11 10.000% * 0.0383% (0.36 1.0 0.02 0.02) = 0.038% HE1 HIS 122 - HG3 MET 11 10.000% * 0.0380% (0.35 1.0 0.02 0.02) = 0.038% HN GLN 30 - HB3 GLU- 14 10.000% * 0.0368% (0.34 1.0 0.02 0.02) = 0.037% HN GLU- 14 - HG3 MET 11 10.000% * 0.0354% (0.33 1.0 0.02 0.11) = 0.035% HN ASP- 86 - HB3 GLU- 14 10.000% * 0.0300% (0.28 1.0 0.02 0.02) = 0.030% HN GLN 30 - HG3 MET 11 10.000% * 0.0131% (0.12 1.0 0.02 0.02) = 0.013% HN ASP- 86 - HG3 MET 11 10.000% * 0.0106% (0.10 1.0 0.02 0.02) = 0.011% Peak 2286 (8.34, 2.08, 30.50 ppm): 12 chemical-shift based assignments, quality = 0.484, support = 3.65, residual support = 36.3: O HN GLU- 14 - HB2 GLU- 14 8.333% * 99.3938% (0.49 10.0 3.67 36.54) = 99.394% kept HN LYS+ 99 - HB2 GLU- 14 8.333% * 0.1483% (0.73 1.0 0.02 0.02) = 0.148% HE1 HIS 122 - HB2 GLU- 14 8.333% * 0.1321% (0.65 1.0 0.02 0.02) = 0.132% HN ASN 35 - HB2 GLU- 14 8.333% * 0.0839% (0.41 1.0 0.02 0.02) = 0.084% HN LYS+ 99 - HG2 MET 11 8.333% * 0.0555% (0.27 1.0 0.02 0.02) = 0.056% HE1 HIS 122 - HG2 MET 11 8.333% * 0.0495% (0.24 1.0 0.02 0.02) = 0.049% HN GLU- 14 - HG2 MET 11 8.333% * 0.0372% (0.18 1.0 0.02 0.11) = 0.037% HN ASN 35 - HG2 MET 11 8.333% * 0.0314% (0.15 1.0 0.02 0.02) = 0.031% HN LYS+ 99 - HB2 ARG+ 54 8.333% * 0.0218% (0.11 1.0 0.02 0.02) = 0.022% HE1 HIS 122 - HB2 ARG+ 54 8.333% * 0.0194% (0.10 1.0 0.02 0.02) = 0.019% HN GLU- 14 - HB2 ARG+ 54 8.333% * 0.0146% (0.07 1.0 0.02 0.02) = 0.015% HN ASN 35 - HB2 ARG+ 54 8.333% * 0.0123% (0.06 1.0 0.02 0.02) = 0.012% Peak 2289 (8.65, 4.41, 56.54 ppm): 9 chemical-shift based assignments, quality = 0.957, support = 1.57, residual support = 3.34: O HN GLY 16 - HA GLU- 15 11.111% * 98.2896% (0.97 10.0 1.60 3.40) = 98.290% kept HN SER 117 - HA LEU 40 11.111% * 1.2919% (0.65 1.0 0.31 0.02) = 1.292% kept HN SER 117 - HA GLU- 15 11.111% * 0.1022% (0.80 1.0 0.02 0.02) = 0.102% HN GLY 16 - HA LEU 40 11.111% * 0.0996% (0.78 1.0 0.02 0.15) = 0.100% HN SER 82 - HA GLU- 15 11.111% * 0.0877% (0.69 1.0 0.02 0.02) = 0.088% HN SER 82 - HA LEU 40 11.111% * 0.0709% (0.56 1.0 0.02 0.02) = 0.071% HN GLY 16 - HA ASN 35 11.111% * 0.0228% (0.18 1.0 0.02 0.02) = 0.023% HN SER 117 - HA ASN 35 11.111% * 0.0190% (0.15 1.0 0.02 0.02) = 0.019% HN SER 82 - HA ASN 35 11.111% * 0.0163% (0.13 1.0 0.02 0.10) = 0.016% Peak 2290 (8.81, 4.13, 56.27 ppm): 2 chemical-shift based assignments, quality = 0.836, support = 5.32, residual support = 80.6: O HN ASN 28 - HA ASN 28 50.000% * 98.1132% (0.84 10.0 5.41 82.15) = 98.113% kept HN ASN 69 - HA ASN 28 50.000% * 1.8868% (0.90 1.0 0.36 0.02) = 1.887% kept Peak 2291 (1.36, 4.13, 56.27 ppm): 16 chemical-shift based assignments, quality = 0.662, support = 1.56, residual support = 6.5: T HB2 LEU 31 - HA ASN 28 6.250% * 50.6542% (0.38 10.00 2.46 12.82) = 50.654% kept T QB ALA 84 - HA ASN 28 6.250% * 46.2337% (1.00 10.00 0.69 0.02) = 46.234% kept T QB ALA 124 - HA ASN 28 6.250% * 1.2104% (0.90 10.00 0.02 0.02) = 1.210% kept HG LEU 98 - HA ASN 28 6.250% * 0.7634% (0.97 1.00 0.12 0.02) = 0.763% HB2 LEU 63 - HA ASN 28 6.250% * 0.4169% (0.65 1.00 0.10 2.83) = 0.417% HB3 PRO 93 - HA ASN 28 6.250% * 0.1350% (1.00 1.00 0.02 0.02) = 0.135% HB3 ASP- 44 - HA ASN 28 6.250% * 0.1031% (0.76 1.00 0.02 0.02) = 0.103% HG3 LYS+ 106 - HA ASN 28 6.250% * 0.0819% (0.61 1.00 0.02 0.02) = 0.082% HB3 LEU 80 - HA ASN 28 6.250% * 0.0710% (0.53 1.00 0.02 0.38) = 0.071% HB2 LYS+ 112 - HA ASN 28 6.250% * 0.0657% (0.49 1.00 0.02 0.02) = 0.066% HG3 LYS+ 102 - HA ASN 28 6.250% * 0.0555% (0.41 1.00 0.02 0.02) = 0.055% HB3 LEU 73 - HA ASN 28 6.250% * 0.0507% (0.38 1.00 0.02 0.23) = 0.051% HB VAL 42 - HA ASN 28 6.250% * 0.0417% (0.31 1.00 0.02 0.02) = 0.042% HG3 LYS+ 65 - HA ASN 28 6.250% * 0.0417% (0.31 1.00 0.02 0.02) = 0.042% HG2 LYS+ 111 - HA ASN 28 6.250% * 0.0417% (0.31 1.00 0.02 0.02) = 0.042% HG3 LYS+ 33 - HA ASN 28 6.250% * 0.0337% (0.25 1.00 0.02 0.02) = 0.034% Peak 2292 (0.79, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.628, support = 3.01, residual support = 11.3: HG LEU 31 - HA ASN 28 20.000% * 87.8731% (0.61 3.41 12.82) = 87.873% kept HG3 LYS+ 121 - HA ASN 28 20.000% * 4.3871% (0.76 0.13 0.02) = 4.387% kept QD1 ILE 56 - HA ASN 28 20.000% * 4.3334% (0.97 0.11 0.10) = 4.333% kept QD2 LEU 73 - HA ASN 28 20.000% * 2.5207% (0.76 0.08 0.23) = 2.521% kept QD2 LEU 123 - HA ASN 28 20.000% * 0.8857% (0.15 0.13 0.02) = 0.886% Peak 2293 (8.65, 3.96, 45.84 ppm): 3 chemical-shift based assignments, quality = 0.96, support = 2.66, residual support = 5.08: O HN GLY 16 - HA2 GLY 16 33.333% * 99.4991% (0.97 10.0 2.67 5.10) = 99.499% kept HN SER 117 - HA2 GLY 16 33.333% * 0.4301% (0.80 1.0 0.10 0.02) = 0.430% HN SER 82 - HA2 GLY 16 33.333% * 0.0708% (0.69 1.0 0.02 0.02) = 0.071% Peak 2294 (7.70, 3.96, 45.84 ppm): 7 chemical-shift based assignments, quality = 0.644, support = 3.07, residual support = 14.2: O HN GLN 17 - HA2 GLY 16 14.286% * 94.9605% (0.65 10.0 3.20 14.98) = 94.960% kept HN ALA 61 - HA2 GLY 16 14.286% * 2.7668% (0.49 1.0 0.77 0.31) = 2.767% kept HE3 TRP 87 - HA2 GLY 16 14.286% * 2.0524% (0.80 1.0 0.35 0.02) = 2.052% kept HN TRP 87 - HA2 GLY 16 14.286% * 0.0715% (0.49 1.0 0.02 0.02) = 0.071% HD21 ASN 69 - HA2 GLY 16 14.286% * 0.0658% (0.45 1.0 0.02 0.02) = 0.066% HN ALA 91 - HA2 GLY 16 14.286% * 0.0603% (0.41 1.0 0.02 0.02) = 0.060% HN TRP 27 - HA2 GLY 16 14.286% * 0.0226% (0.15 1.0 0.02 0.02) = 0.023% Peak 2295 (7.70, 4.04, 45.84 ppm): 7 chemical-shift based assignments, quality = 0.644, support = 3.07, residual support = 14.2: O HN GLN 17 - HA1 GLY 16 14.286% * 94.9605% (0.65 10.0 3.20 14.98) = 94.960% kept HN ALA 61 - HA1 GLY 16 14.286% * 2.7668% (0.49 1.0 0.77 0.31) = 2.767% kept HE3 TRP 87 - HA1 GLY 16 14.286% * 2.0524% (0.80 1.0 0.35 0.02) = 2.052% kept HN TRP 87 - HA1 GLY 16 14.286% * 0.0715% (0.49 1.0 0.02 0.02) = 0.071% HD21 ASN 69 - HA1 GLY 16 14.286% * 0.0658% (0.45 1.0 0.02 0.02) = 0.066% HN ALA 91 - HA1 GLY 16 14.286% * 0.0603% (0.41 1.0 0.02 0.02) = 0.060% HN TRP 27 - HA1 GLY 16 14.286% * 0.0226% (0.15 1.0 0.02 0.02) = 0.023% Peak 2296 (8.64, 4.04, 45.84 ppm): 5 chemical-shift based assignments, quality = 0.563, support = 2.65, residual support = 5.07: O HN GLY 16 - HA1 GLY 16 20.000% * 99.4181% (0.57 10.0 2.67 5.10) = 99.418% kept HN SER 117 - HA1 GLY 16 20.000% * 0.3121% (0.34 1.0 0.10 0.02) = 0.312% HN SER 82 - HA1 GLY 16 20.000% * 0.1752% (1.00 1.0 0.02 0.02) = 0.175% HN GLN 90 - HA1 GLY 16 20.000% * 0.0599% (0.34 1.0 0.02 0.02) = 0.060% HN ILE 103 - HA1 GLY 16 20.000% * 0.0348% (0.20 1.0 0.02 0.02) = 0.035% Peak 2297 (1.80, 2.21, 33.80 ppm): 18 chemical-shift based assignments, quality = 0.558, support = 4.23, residual support = 64.6: O T HB3 GLN 17 - QG GLN 17 5.556% * 89.6746% (0.58 10.0 10.00 4.31 69.47) = 89.675% kept HB2 LEU 71 - HB VAL 70 5.556% * 6.4632% (0.15 1.0 1.00 5.49 35.06) = 6.463% kept QB LYS+ 65 - QG GLN 17 5.556% * 1.9981% (0.74 1.0 1.00 0.35 0.02) = 1.998% kept HB2 LEU 71 - QG GLN 17 5.556% * 1.2963% (0.75 1.0 1.00 0.23 0.02) = 1.296% kept T HB3 GLN 17 - HB VAL 70 5.556% * 0.1837% (0.12 1.0 10.00 0.02 0.24) = 0.184% QB LYS+ 102 - QG GLN 17 5.556% * 0.1052% (0.69 1.0 1.00 0.02 0.02) = 0.105% HG2 PRO 93 - QG GLN 17 5.556% * 0.0806% (0.52 1.0 1.00 0.02 0.02) = 0.081% QB LYS+ 66 - QG GLN 17 5.556% * 0.0482% (0.31 1.0 1.00 0.02 0.02) = 0.048% HB VAL 41 - QG GLN 17 5.556% * 0.0293% (0.19 1.0 1.00 0.02 0.02) = 0.029% QB LYS+ 65 - HB VAL 70 5.556% * 0.0232% (0.15 1.0 1.00 0.02 0.02) = 0.023% QB LYS+ 102 - HB VAL 70 5.556% * 0.0216% (0.14 1.0 1.00 0.02 0.02) = 0.022% HB2 LYS+ 99 - QG GLN 17 5.556% * 0.0181% (0.12 1.0 1.00 0.02 0.02) = 0.018% HG12 ILE 103 - QG GLN 17 5.556% * 0.0181% (0.12 1.0 1.00 0.02 0.02) = 0.018% HG2 PRO 93 - HB VAL 70 5.556% * 0.0165% (0.11 1.0 1.00 0.02 0.02) = 0.017% QB LYS+ 66 - HB VAL 70 5.556% * 0.0099% (0.06 1.0 1.00 0.02 0.02) = 0.010% HB VAL 41 - HB VAL 70 5.556% * 0.0060% (0.04 1.0 1.00 0.02 2.14) = 0.006% HB2 LYS+ 99 - HB VAL 70 5.556% * 0.0037% (0.02 1.0 1.00 0.02 0.02) = 0.004% HG12 ILE 103 - HB VAL 70 5.556% * 0.0037% (0.02 1.0 1.00 0.02 0.02) = 0.004% Peak 2298 (7.70, 2.21, 33.80 ppm): 14 chemical-shift based assignments, quality = 0.442, support = 4.62, residual support = 56.8: HN GLN 17 - QG GLN 17 7.143% * 79.7938% (0.49 5.35 69.47) = 79.794% kept HD21 ASN 69 - HB VAL 70 7.143% * 7.9316% (0.07 3.75 17.64) = 7.932% kept HD21 ASN 69 - QG GLN 17 7.143% * 5.5893% (0.34 0.54 0.02) = 5.589% kept HN ALA 61 - QG GLN 17 7.143% * 3.2348% (0.37 0.29 0.02) = 3.235% kept HE3 TRP 87 - QG GLN 17 7.143% * 1.5390% (0.61 0.08 0.02) = 1.539% kept HN GLN 17 - HB VAL 70 7.143% * 1.2059% (0.10 0.40 0.24) = 1.206% kept HN TRP 87 - QG GLN 17 7.143% * 0.2243% (0.37 0.02 0.02) = 0.224% HN ALA 91 - QG GLN 17 7.143% * 0.1894% (0.31 0.02 0.02) = 0.189% HE3 TRP 87 - HB VAL 70 7.143% * 0.0756% (0.13 0.02 0.02) = 0.076% HN TRP 27 - QG GLN 17 7.143% * 0.0711% (0.12 0.02 0.02) = 0.071% HN TRP 87 - HB VAL 70 7.143% * 0.0459% (0.08 0.02 0.02) = 0.046% HN ALA 61 - HB VAL 70 7.143% * 0.0459% (0.08 0.02 0.02) = 0.046% HN ALA 91 - HB VAL 70 7.143% * 0.0388% (0.06 0.02 0.02) = 0.039% HN TRP 27 - HB VAL 70 7.143% * 0.0146% (0.02 0.02 0.02) = 0.015% Peak 2299 (8.27, 2.21, 33.80 ppm): 6 chemical-shift based assignments, quality = 0.758, support = 5.67, residual support = 42.7: HN VAL 18 - QG GLN 17 16.667% * 99.4396% (0.76 5.70 42.97) = 99.440% kept HN VAL 18 - HB VAL 70 16.667% * 0.3728% (0.16 0.10 0.26) = 0.373% HN GLU- 29 - QG GLN 17 16.667% * 0.0778% (0.17 0.02 0.02) = 0.078% HN SER 13 - QG GLN 17 16.667% * 0.0778% (0.17 0.02 0.02) = 0.078% HN GLU- 29 - HB VAL 70 16.667% * 0.0159% (0.03 0.02 0.02) = 0.016% HN SER 13 - HB VAL 70 16.667% * 0.0159% (0.03 0.02 0.02) = 0.016% Peak 2300 (7.70, 1.79, 31.50 ppm): 7 chemical-shift based assignments, quality = 0.637, support = 4.86, residual support = 67.1: O HN GLN 17 - HB3 GLN 17 14.286% * 96.5284% (0.65 10.0 5.02 69.47) = 96.528% kept HD21 ASN 69 - HB3 GLN 17 14.286% * 1.7687% (0.45 1.0 0.53 0.02) = 1.769% kept HN ALA 61 - HB3 GLN 17 14.286% * 1.0475% (0.49 1.0 0.29 0.02) = 1.048% kept HE3 TRP 87 - HB3 GLN 17 14.286% * 0.4984% (0.80 1.0 0.08 0.02) = 0.498% HN TRP 87 - HB3 GLN 17 14.286% * 0.0726% (0.49 1.0 0.02 0.02) = 0.073% HN ALA 91 - HB3 GLN 17 14.286% * 0.0613% (0.41 1.0 0.02 0.02) = 0.061% HN TRP 27 - HB3 GLN 17 14.286% * 0.0230% (0.15 1.0 0.02 0.02) = 0.023% Peak 2301 (8.27, 1.79, 31.50 ppm): 3 chemical-shift based assignments, quality = 0.996, support = 5.32, residual support = 42.9: HN VAL 18 - HB3 GLN 17 33.333% * 99.8329% (1.00 5.33 42.97) = 99.833% kept HN GLU- 29 - HB3 GLN 17 33.333% * 0.0835% (0.22 0.02 0.02) = 0.084% HN SER 13 - HB3 GLN 17 33.333% * 0.0835% (0.22 0.02 0.02) = 0.084% Peak 2302 (1.80, 4.42, 54.38 ppm): 9 chemical-shift based assignments, quality = 0.769, support = 3.8, residual support = 65.2: O T HB3 GLN 17 - HA GLN 17 11.111% * 93.9188% (0.76 10.0 10.00 4.00 69.47) = 93.919% kept QB LYS+ 65 - HA GLN 17 11.111% * 5.3092% (0.97 1.0 1.00 0.90 0.02) = 5.309% kept HG2 PRO 93 - HA GLN 17 11.111% * 0.4222% (0.69 1.0 1.00 0.10 0.02) = 0.422% HB2 LEU 71 - HA GLN 17 11.111% * 0.1205% (0.98 1.0 1.00 0.02 0.02) = 0.120% QB LYS+ 102 - HA GLN 17 11.111% * 0.1102% (0.90 1.0 1.00 0.02 0.02) = 0.110% QB LYS+ 66 - HA GLN 17 11.111% * 0.0505% (0.41 1.0 1.00 0.02 0.02) = 0.051% HB VAL 41 - HA GLN 17 11.111% * 0.0306% (0.25 1.0 1.00 0.02 0.02) = 0.031% HB2 LYS+ 99 - HA GLN 17 11.111% * 0.0190% (0.15 1.0 1.00 0.02 0.02) = 0.019% HG12 ILE 103 - HA GLN 17 11.111% * 0.0190% (0.15 1.0 1.00 0.02 0.02) = 0.019% Peak 2303 (1.80, 2.01, 31.84 ppm): 27 chemical-shift based assignments, quality = 0.189, support = 3.68, residual support = 60.2: O T HB3 GLN 17 - HB2 GLN 17 3.704% * 86.5897% (0.18 10.0 10.00 4.23 69.47) = 86.590% kept T HB3 GLN 17 - QB GLU- 15 3.704% * 7.0604% (0.21 1.0 10.00 0.15 0.14) = 7.060% kept T HB3 GLN 17 - HB3 PRO 68 3.704% * 2.1725% (0.46 1.0 10.00 0.02 0.02) = 2.173% kept QB LYS+ 102 - QB GLU- 15 3.704% * 1.9310% (0.24 1.0 1.00 0.34 0.02) = 1.931% kept HB2 LEU 71 - HB3 PRO 68 3.704% * 0.2786% (0.59 1.0 1.00 0.02 0.02) = 0.279% QB LYS+ 65 - HB3 PRO 68 3.704% * 0.2743% (0.59 1.0 1.00 0.02 0.02) = 0.274% QB LYS+ 102 - HB3 PRO 68 3.704% * 0.2549% (0.54 1.0 1.00 0.02 0.02) = 0.255% HG2 PRO 93 - HB3 PRO 68 3.704% * 0.1953% (0.42 1.0 1.00 0.02 0.02) = 0.195% HB2 LEU 71 - QB GLU- 15 3.704% * 0.1247% (0.27 1.0 1.00 0.02 0.02) = 0.125% QB LYS+ 65 - QB GLU- 15 3.704% * 0.1227% (0.26 1.0 1.00 0.02 0.02) = 0.123% QB LYS+ 66 - HB3 PRO 68 3.704% * 0.1169% (0.25 1.0 1.00 0.02 0.02) = 0.117% HB2 LEU 71 - HB2 GLN 17 3.704% * 0.1111% (0.24 1.0 1.00 0.02 0.02) = 0.111% QB LYS+ 65 - HB2 GLN 17 3.704% * 0.1093% (0.23 1.0 1.00 0.02 0.02) = 0.109% QB LYS+ 102 - HB2 GLN 17 3.704% * 0.1016% (0.22 1.0 1.00 0.02 0.02) = 0.102% HG2 PRO 93 - QB GLU- 15 3.704% * 0.0874% (0.19 1.0 1.00 0.02 0.02) = 0.087% HG2 PRO 93 - HB2 GLN 17 3.704% * 0.0778% (0.17 1.0 1.00 0.02 0.02) = 0.078% HB VAL 41 - HB3 PRO 68 3.704% * 0.0709% (0.15 1.0 1.00 0.02 0.02) = 0.071% QB LYS+ 66 - QB GLU- 15 3.704% * 0.0523% (0.11 1.0 1.00 0.02 0.02) = 0.052% QB LYS+ 66 - HB2 GLN 17 3.704% * 0.0466% (0.10 1.0 1.00 0.02 0.02) = 0.047% HB2 LYS+ 99 - HB3 PRO 68 3.704% * 0.0439% (0.09 1.0 1.00 0.02 0.02) = 0.044% HG12 ILE 103 - HB3 PRO 68 3.704% * 0.0439% (0.09 1.0 1.00 0.02 0.02) = 0.044% HB VAL 41 - QB GLU- 15 3.704% * 0.0317% (0.07 1.0 1.00 0.02 0.02) = 0.032% HB VAL 41 - HB2 GLN 17 3.704% * 0.0283% (0.06 1.0 1.00 0.02 0.02) = 0.028% HB2 LYS+ 99 - QB GLU- 15 3.704% * 0.0196% (0.04 1.0 1.00 0.02 0.02) = 0.020% HG12 ILE 103 - QB GLU- 15 3.704% * 0.0196% (0.04 1.0 1.00 0.02 0.02) = 0.020% HB2 LYS+ 99 - HB2 GLN 17 3.704% * 0.0175% (0.04 1.0 1.00 0.02 0.02) = 0.017% HG12 ILE 103 - HB2 GLN 17 3.704% * 0.0175% (0.04 1.0 1.00 0.02 0.02) = 0.017% Peak 2304 (4.75, 2.01, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.187, support = 2.0, residual support = 31.7: O HA PRO 68 - HB3 PRO 68 33.333% * 99.9155% (0.19 10.0 2.00 31.74) = 99.915% kept HA PRO 68 - QB GLU- 15 33.333% * 0.0447% (0.08 1.0 0.02 0.02) = 0.045% HA PRO 68 - HB2 GLN 17 33.333% * 0.0398% (0.07 1.0 0.02 0.02) = 0.040% Peak 2305 (8.27, 2.01, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.255, support = 5.1, residual support = 40.5: HN VAL 18 - HB2 GLN 17 11.111% * 94.3129% (0.24 5.40 42.97) = 94.313% kept HN VAL 18 - HB3 PRO 68 11.111% * 4.5728% (0.61 0.10 0.02) = 4.573% kept HN VAL 18 - QB GLU- 15 11.111% * 0.3921% (0.27 0.02 0.02) = 0.392% HN GLU- 29 - HB3 PRO 68 11.111% * 0.1956% (0.14 0.02 0.02) = 0.196% HN SER 13 - HB3 PRO 68 11.111% * 0.1956% (0.14 0.02 0.02) = 0.196% HN GLU- 29 - QB GLU- 15 11.111% * 0.0875% (0.06 0.02 0.02) = 0.087% HN SER 13 - QB GLU- 15 11.111% * 0.0875% (0.06 0.02 0.02) = 0.087% HN SER 13 - HB2 GLN 17 11.111% * 0.0780% (0.05 0.02 0.02) = 0.078% HN GLU- 29 - HB2 GLN 17 11.111% * 0.0780% (0.05 0.02 0.02) = 0.078% Peak 2306 (8.28, 4.42, 54.38 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 5.33, residual support = 42.9: O HN VAL 18 - HA GLN 17 33.333% * 99.9233% (0.84 10.0 5.33 42.97) = 99.923% kept HN GLU- 29 - HA GLN 17 33.333% * 0.0582% (0.49 1.0 0.02 0.02) = 0.058% HN ASP- 86 - HA GLN 17 33.333% * 0.0185% (0.15 1.0 0.02 0.02) = 0.018% Peak 2307 (0.38, 4.42, 54.38 ppm): 4 chemical-shift based assignments, quality = 0.683, support = 1.03, residual support = 1.57: T QB ALA 64 - HA GLN 17 25.000% * 97.0377% (0.69 10.00 1.06 1.61) = 97.038% kept T QB ALA 47 - HA GLN 17 25.000% * 1.6142% (0.61 10.00 0.02 0.02) = 1.614% kept T QG1 VAL 42 - HA GLN 17 25.000% * 1.2954% (0.49 10.00 0.02 0.02) = 1.295% kept HG2 LYS+ 112 - HA GLN 17 25.000% * 0.0527% (0.20 1.00 0.02 0.02) = 0.053% Peak 2308 (8.28, 1.96, 32.56 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.98, residual support = 63.5: O HN VAL 18 - HB VAL 18 33.333% * 99.9233% (0.84 10.0 4.99 63.58) = 99.923% kept HN GLU- 29 - HB VAL 18 33.333% * 0.0582% (0.49 1.0 0.02 0.02) = 0.058% HN ASP- 86 - HB VAL 18 33.333% * 0.0185% (0.15 1.0 0.02 0.02) = 0.018% Peak 2309 (2.84, 4.00, 62.64 ppm): 3 chemical-shift based assignments, quality = 0.443, support = 0.765, residual support = 2.52: T HB3 ASN 35 - HA VAL 18 33.333% * 68.4523% (0.22 10.00 0.81 1.07) = 68.452% kept HA ALA 64 - HA VAL 18 33.333% * 27.8586% (0.98 1.00 0.75 6.41) = 27.859% kept T HB2 PHE 72 - HA VAL 18 33.333% * 3.6891% (0.49 10.00 0.02 0.02) = 3.689% kept Peak 2310 (8.94, 4.00, 62.64 ppm): 4 chemical-shift based assignments, quality = 0.738, support = 4.23, residual support = 18.3: O HN ILE 19 - HA VAL 18 25.000% * 93.7106% (0.73 10.0 4.47 19.51) = 93.711% kept HN VAL 42 - HA VAL 18 25.000% * 4.4764% (0.92 1.0 0.75 0.02) = 4.476% kept HN LEU 73 - HA VAL 18 25.000% * 1.7843% (0.92 1.0 0.30 0.20) = 1.784% kept HN LYS+ 106 - HA VAL 18 25.000% * 0.0287% (0.22 1.0 0.02 0.02) = 0.029% Peak 2311 (1.46, 0.86, 22.91 ppm): 11 chemical-shift based assignments, quality = 0.761, support = 0.553, residual support = 0.121: HG LEU 67 - QG1 VAL 18 9.091% * 36.1107% (1.00 0.66 0.02) = 36.111% kept HG LEU 73 - QG1 VAL 18 9.091% * 25.8535% (0.61 0.78 0.20) = 25.854% kept HG LEU 40 - QG1 VAL 18 9.091% * 15.3649% (0.99 0.28 0.02) = 15.365% kept QG LYS+ 66 - QG1 VAL 18 9.091% * 11.3963% (0.41 0.50 0.42) = 11.396% kept HB3 LEU 67 - QG1 VAL 18 9.091% * 3.5523% (0.25 0.26 0.02) = 3.552% kept QB ALA 120 - QG1 VAL 18 9.091% * 3.3155% (0.69 0.09 0.02) = 3.316% kept QB ALA 61 - QG1 VAL 18 9.091% * 1.2694% (0.15 0.15 0.72) = 1.269% kept HB3 LEU 115 - QG1 VAL 18 9.091% * 1.0901% (0.99 0.02 0.02) = 1.090% kept HG2 LYS+ 102 - QG1 VAL 18 9.091% * 0.7986% (0.73 0.02 0.11) = 0.799% HG LEU 115 - QG1 VAL 18 9.091% * 0.7555% (0.69 0.02 0.02) = 0.755% HB3 LEU 40 - QG1 VAL 18 9.091% * 0.4931% (0.45 0.02 0.02) = 0.493% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2312 (1.29, 0.76, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.477, support = 1.32, residual support = 0.849: T QB ALA 34 - QG1 VAL 41 5.556% * 68.4234% (0.49 10.00 1.67 1.15) = 68.423% kept T QB ALA 34 - QG2 VAL 18 5.556% * 14.2470% (0.37 10.00 0.45 0.02) = 14.247% kept T QG2 ILE 56 - QG1 VAL 41 5.556% * 7.9288% (0.31 10.00 0.30 0.02) = 7.929% kept QG2 THR 23 - QG1 VAL 41 5.556% * 7.6593% (0.84 1.00 1.09 0.70) = 7.659% kept QB ALA 88 - QG1 VAL 41 5.556% * 1.1700% (0.25 1.00 0.56 0.13) = 1.170% kept HG3 LYS+ 38 - QG1 VAL 41 5.556% * 0.1646% (0.18 1.00 0.11 0.02) = 0.165% QG2 THR 23 - QG2 VAL 18 5.556% * 0.1077% (0.64 1.00 0.02 0.02) = 0.108% QG2 THR 77 - QG1 VAL 41 5.556% * 0.1024% (0.61 1.00 0.02 0.02) = 0.102% QG2 THR 77 - QG2 VAL 18 5.556% * 0.0782% (0.46 1.00 0.02 0.02) = 0.078% QG2 ILE 56 - QG2 VAL 18 5.556% * 0.0398% (0.24 1.00 0.02 0.02) = 0.040% QB ALA 88 - QG2 VAL 18 5.556% * 0.0322% (0.19 1.00 0.02 0.02) = 0.032% HG3 LYS+ 38 - QG2 VAL 18 5.556% * 0.0226% (0.13 1.00 0.02 0.02) = 0.023% QG2 THR 23 - QD2 LEU 104 5.556% * 0.0076% (0.04 1.00 0.02 0.02) = 0.008% QG2 THR 77 - QD2 LEU 104 5.556% * 0.0055% (0.03 1.00 0.02 0.02) = 0.005% QB ALA 34 - QD2 LEU 104 5.556% * 0.0044% (0.03 1.00 0.02 0.02) = 0.004% QG2 ILE 56 - QD2 LEU 104 5.556% * 0.0028% (0.02 1.00 0.02 0.02) = 0.003% QB ALA 88 - QD2 LEU 104 5.556% * 0.0023% (0.01 1.00 0.02 0.02) = 0.002% HG3 LYS+ 38 - QD2 LEU 104 5.556% * 0.0016% (0.01 1.00 0.02 0.02) = 0.002% Peak 2313 (1.82, 0.76, 22.78 ppm): 30 chemical-shift based assignments, quality = 0.753, support = 3.04, residual support = 43.9: O T HB VAL 41 - QG1 VAL 41 3.333% * 69.4879% (0.84 10.0 10.00 3.99 61.58) = 69.488% kept T HB VAL 41 - QG2 VAL 18 3.333% * 19.3854% (0.64 1.0 10.00 0.73 0.11) = 19.385% kept HB3 GLN 17 - QG2 VAL 18 3.333% * 2.3534% (0.15 1.0 1.00 3.74 42.97) = 2.353% kept QB LYS+ 65 - QG2 VAL 18 3.333% * 2.0222% (0.55 1.0 1.00 0.88 0.02) = 2.022% kept HB2 LEU 71 - QG1 VAL 41 3.333% * 1.8215% (0.69 1.0 1.00 0.64 1.35) = 1.821% kept QB LYS+ 66 - QG1 VAL 41 3.333% * 1.4264% (0.97 1.0 1.00 0.36 0.37) = 1.426% kept QB LYS+ 102 - QG2 VAL 18 3.333% * 1.2869% (0.64 1.0 1.00 0.48 0.11) = 1.287% kept QB LYS+ 66 - QG2 VAL 18 3.333% * 0.9300% (0.74 1.0 1.00 0.30 0.42) = 0.930% HG12 ILE 103 - QG2 VAL 18 3.333% * 0.7110% (0.52 1.0 1.00 0.33 0.02) = 0.711% HG2 PRO 93 - QG1 VAL 41 3.333% * 0.0815% (0.98 1.0 1.00 0.02 0.02) = 0.082% QB LYS+ 102 - QG1 VAL 41 3.333% * 0.0695% (0.84 1.0 1.00 0.02 0.02) = 0.069% HG2 PRO 93 - QG2 VAL 18 3.333% * 0.0623% (0.75 1.0 1.00 0.02 0.02) = 0.062% QB LYS+ 65 - QG1 VAL 41 3.333% * 0.0604% (0.73 1.0 1.00 0.02 0.02) = 0.060% HG12 ILE 103 - QG1 VAL 41 3.333% * 0.0571% (0.69 1.0 1.00 0.02 0.02) = 0.057% HB2 LEU 71 - QG2 VAL 18 3.333% * 0.0437% (0.52 1.0 1.00 0.02 0.10) = 0.044% T HB VAL 41 - QD2 LEU 104 3.333% * 0.0373% (0.04 1.0 10.00 0.02 0.02) = 0.037% HG LEU 123 - QG1 VAL 41 3.333% * 0.0342% (0.41 1.0 1.00 0.02 0.50) = 0.034% HB3 PRO 52 - QG1 VAL 41 3.333% * 0.0342% (0.41 1.0 1.00 0.02 0.02) = 0.034% HG LEU 123 - QG2 VAL 18 3.333% * 0.0261% (0.31 1.0 1.00 0.02 0.02) = 0.026% HB3 PRO 52 - QG2 VAL 18 3.333% * 0.0261% (0.31 1.0 1.00 0.02 0.02) = 0.026% HB3 GLN 17 - QG1 VAL 41 3.333% * 0.0165% (0.20 1.0 1.00 0.02 0.02) = 0.016% HG2 PRO 93 - QD2 LEU 104 3.333% * 0.0044% (0.05 1.0 1.00 0.02 0.02) = 0.004% QB LYS+ 66 - QD2 LEU 104 3.333% * 0.0043% (0.05 1.0 1.00 0.02 0.02) = 0.004% QB LYS+ 102 - QD2 LEU 104 3.333% * 0.0037% (0.04 1.0 1.00 0.02 0.15) = 0.004% QB LYS+ 65 - QD2 LEU 104 3.333% * 0.0032% (0.04 1.0 1.00 0.02 0.02) = 0.003% HB2 LEU 71 - QD2 LEU 104 3.333% * 0.0031% (0.04 1.0 1.00 0.02 0.02) = 0.003% HG12 ILE 103 - QD2 LEU 104 3.333% * 0.0031% (0.04 1.0 1.00 0.02 29.24) = 0.003% HG LEU 123 - QD2 LEU 104 3.333% * 0.0018% (0.02 1.0 1.00 0.02 0.02) = 0.002% HB3 PRO 52 - QD2 LEU 104 3.333% * 0.0018% (0.02 1.0 1.00 0.02 0.02) = 0.002% HB3 GLN 17 - QD2 LEU 104 3.333% * 0.0009% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 2314 (1.49, 0.75, 22.78 ppm): 24 chemical-shift based assignments, quality = 0.531, support = 2.08, residual support = 6.8: HB3 LEU 40 - QG1 VAL 41 4.167% * 58.2900% (0.46 3.41 11.62) = 58.290% kept QG2 THR 26 - QG2 VAL 18 4.167% * 7.7963% (0.84 0.25 0.02) = 7.796% kept QG2 THR 26 - QG1 VAL 41 4.167% * 7.6612% (0.64 0.33 0.02) = 7.661% kept HB3 LEU 40 - QG2 VAL 18 4.167% * 7.6137% (0.61 0.34 0.02) = 7.614% kept HG2 LYS+ 65 - QG2 VAL 18 4.167% * 5.7637% (0.76 0.20 0.02) = 5.764% kept HB2 LYS+ 74 - QG2 VAL 18 4.167% * 2.9162% (0.99 0.08 0.29) = 2.916% kept QD LYS+ 66 - QG2 VAL 18 4.167% * 2.1291% (0.31 0.19 0.42) = 2.129% kept HG2 LYS+ 65 - QG1 VAL 41 4.167% * 1.9915% (0.58 0.09 0.02) = 1.992% kept QD LYS+ 66 - QG1 VAL 41 4.167% * 1.9072% (0.24 0.22 0.37) = 1.907% kept QB ALA 120 - QG2 VAL 18 4.167% * 1.2159% (0.38 0.09 0.02) = 1.216% kept HB2 LYS+ 74 - QG1 VAL 41 4.167% * 0.5592% (0.76 0.02 0.02) = 0.559% HD2 LYS+ 121 - QG2 VAL 18 4.167% * 0.5071% (0.69 0.02 0.02) = 0.507% HD2 LYS+ 121 - QG1 VAL 41 4.167% * 0.3875% (0.52 0.02 0.02) = 0.388% HG LEU 115 - QG2 VAL 18 4.167% * 0.2771% (0.38 0.02 0.02) = 0.277% HG LEU 115 - QG1 VAL 41 4.167% * 0.2117% (0.29 0.02 0.02) = 0.212% QB ALA 120 - QG1 VAL 41 4.167% * 0.2117% (0.29 0.02 0.02) = 0.212% HB2 LYS+ 74 - QD2 LEU 104 4.167% * 0.1124% (0.15 0.02 0.14) = 0.112% QG2 THR 26 - QD2 LEU 104 4.167% * 0.0947% (0.13 0.02 0.02) = 0.095% HG2 LYS+ 65 - QD2 LEU 104 4.167% * 0.0867% (0.12 0.02 0.02) = 0.087% HD2 LYS+ 121 - QD2 LEU 104 4.167% * 0.0779% (0.11 0.02 0.02) = 0.078% HB3 LEU 40 - QD2 LEU 104 4.167% * 0.0688% (0.09 0.02 0.02) = 0.069% HG LEU 115 - QD2 LEU 104 4.167% * 0.0426% (0.06 0.02 0.02) = 0.043% QB ALA 120 - QD2 LEU 104 4.167% * 0.0426% (0.06 0.02 0.02) = 0.043% QD LYS+ 66 - QD2 LEU 104 4.167% * 0.0350% (0.05 0.02 0.02) = 0.035% Peak 2315 (3.75, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.776, support = 0.682, residual support = 0.715: T HA ALA 61 - QG2 VAL 18 8.333% * 57.2083% (0.87 10.00 0.70 0.72) = 57.208% kept T HA ALA 61 - QG1 VAL 41 8.333% * 42.1618% (0.66 10.00 0.67 0.71) = 42.162% kept HD2 PRO 68 - QG2 VAL 18 8.333% * 0.1856% (0.98 1.00 0.02 0.02) = 0.186% HD2 PRO 68 - QG1 VAL 41 8.333% * 0.1419% (0.75 1.00 0.02 0.02) = 0.142% HA VAL 24 - QG2 VAL 18 8.333% * 0.0922% (0.49 1.00 0.02 0.02) = 0.092% HA VAL 24 - QG1 VAL 41 8.333% * 0.0704% (0.37 1.00 0.02 0.02) = 0.070% HD3 PRO 58 - QG2 VAL 18 8.333% * 0.0375% (0.20 1.00 0.02 0.02) = 0.037% HD3 PRO 58 - QG1 VAL 41 8.333% * 0.0286% (0.15 1.00 0.02 0.02) = 0.029% HD2 PRO 68 - QD2 LEU 104 8.333% * 0.0285% (0.15 1.00 0.02 0.02) = 0.029% HA ALA 61 - QD2 LEU 104 8.333% * 0.0252% (0.13 1.00 0.02 0.02) = 0.025% HA VAL 24 - QD2 LEU 104 8.333% * 0.0142% (0.07 1.00 0.02 0.02) = 0.014% HD3 PRO 58 - QD2 LEU 104 8.333% * 0.0058% (0.03 1.00 0.02 0.02) = 0.006% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2316 (4.86, 0.76, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.629, support = 3.33, residual support = 52.8: O T HA VAL 41 - QG1 VAL 41 11.111% * 85.7776% (0.65 10.0 10.00 3.83 61.58) = 85.778% kept T HA VAL 41 - QG2 VAL 18 11.111% * 12.2054% (0.49 1.0 10.00 0.37 0.11) = 12.205% kept HA PHE 45 - QG2 VAL 18 11.111% * 1.7645% (0.76 1.0 1.00 0.35 0.02) = 1.764% kept HA PHE 45 - QG1 VAL 41 11.111% * 0.1323% (1.00 1.0 1.00 0.02 0.11) = 0.132% T HA VAL 41 - QD2 LEU 104 11.111% * 0.0461% (0.03 1.0 10.00 0.02 0.02) = 0.046% HA HIS 122 - QG1 VAL 41 11.111% * 0.0369% (0.28 1.0 1.00 0.02 0.02) = 0.037% HA HIS 122 - QG2 VAL 18 11.111% * 0.0282% (0.21 1.0 1.00 0.02 0.02) = 0.028% HA PHE 45 - QD2 LEU 104 11.111% * 0.0071% (0.05 1.0 1.00 0.02 0.02) = 0.007% HA HIS 122 - QD2 LEU 104 11.111% * 0.0020% (0.01 1.0 1.00 0.02 0.59) = 0.002% Peak 2317 (7.29, 0.86, 22.91 ppm): 4 chemical-shift based assignments, quality = 0.809, support = 0.607, residual support = 0.445: HN LYS+ 66 - QG1 VAL 18 25.000% * 52.0513% (0.69 0.79 0.42) = 52.051% kept QD PHE 60 - QG1 VAL 18 25.000% * 43.1222% (1.00 0.45 0.52) = 43.122% kept QE PHE 59 - QG1 VAL 18 25.000% * 3.2144% (0.22 0.15 0.02) = 3.214% kept HN LYS+ 81 - QG1 VAL 18 25.000% * 1.6121% (0.84 0.02 0.02) = 1.612% kept Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2318 (8.26, 0.86, 22.91 ppm): 2 chemical-shift based assignments, quality = 0.921, support = 5.39, residual support = 63.5: HN VAL 18 - QG1 VAL 18 50.000% * 99.8204% (0.92 5.40 63.58) = 99.820% kept HN SER 13 - QG1 VAL 18 50.000% * 0.1796% (0.45 0.02 0.02) = 0.180% Peak 2319 (8.45, 0.86, 22.91 ppm): 4 chemical-shift based assignments, quality = 0.673, support = 0.968, residual support = 0.448: HN THR 46 - QG1 VAL 18 25.000% * 46.3787% (0.73 1.07 0.71) = 46.379% kept HN MET 92 - QG1 VAL 18 25.000% * 29.1722% (0.90 0.54 0.17) = 29.172% kept HN LYS+ 74 - QG1 VAL 18 25.000% * 24.1163% (0.31 1.31 0.29) = 24.116% kept HN ASP- 113 - QG1 VAL 18 25.000% * 0.3328% (0.28 0.02 0.02) = 0.333% Peak 2320 (8.92, 0.86, 22.91 ppm): 3 chemical-shift based assignments, quality = 0.778, support = 4.12, residual support = 17.8: HN ILE 19 - QG1 VAL 18 33.333% * 91.0347% (0.84 4.43 19.51) = 91.035% kept HN LEU 73 - QG1 VAL 18 33.333% * 5.3696% (0.20 1.10 0.20) = 5.370% kept HN VAL 42 - QG1 VAL 18 33.333% * 3.5957% (0.20 0.74 0.02) = 3.596% kept Peak 2321 (7.28, 0.75, 22.78 ppm): 15 chemical-shift based assignments, quality = 0.728, support = 1.19, residual support = 0.531: QD PHE 60 - QG2 VAL 18 6.667% * 29.3255% (0.80 1.42 0.52) = 29.325% kept QD PHE 60 - QG1 VAL 41 6.667% * 27.6124% (0.61 1.75 0.87) = 27.612% kept HN LYS+ 66 - QG1 VAL 41 6.667% * 17.2128% (0.75 0.89 0.37) = 17.213% kept HN LYS+ 66 - QG2 VAL 18 6.667% * 16.7338% (0.98 0.66 0.42) = 16.734% kept HN LYS+ 81 - QG1 VAL 41 6.667% * 4.5601% (0.34 0.52 0.02) = 4.560% kept QE PHE 59 - QG2 VAL 18 6.667% * 1.7135% (0.57 0.12 0.02) = 1.713% kept QE PHE 59 - QG1 VAL 41 6.667% * 1.4463% (0.43 0.13 0.02) = 1.446% kept QE PHE 59 - QD2 LEU 104 6.667% * 0.7663% (0.09 0.34 0.18) = 0.766% HN LYS+ 81 - QG2 VAL 18 6.667% * 0.2317% (0.45 0.02 0.02) = 0.232% HN PHE 59 - QG2 VAL 18 6.667% * 0.1151% (0.22 0.02 0.02) = 0.115% HN PHE 59 - QG1 VAL 41 6.667% * 0.0879% (0.17 0.02 0.02) = 0.088% HN LYS+ 66 - QD2 LEU 104 6.667% * 0.0778% (0.15 0.02 0.02) = 0.078% QD PHE 60 - QD2 LEU 104 6.667% * 0.0636% (0.12 0.02 0.02) = 0.064% HN LYS+ 81 - QD2 LEU 104 6.667% * 0.0356% (0.07 0.02 0.02) = 0.036% HN PHE 59 - QD2 LEU 104 6.667% * 0.0177% (0.03 0.02 0.18) = 0.018% Peak 2322 (8.28, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.581, support = 4.5, residual support = 54.5: HN VAL 18 - QG2 VAL 18 8.333% * 85.6958% (0.61 5.20 63.58) = 85.696% kept HN GLU- 29 - QG2 VAL 18 8.333% * 4.9268% (0.73 0.25 0.02) = 4.927% kept HN VAL 18 - QG1 VAL 41 8.333% * 3.8443% (0.46 0.31 0.11) = 3.844% kept HN GLN 30 - QG2 VAL 18 8.333% * 2.3588% (0.25 0.35 0.02) = 2.359% kept HN GLU- 29 - QD2 LEU 104 8.333% * 1.6916% (0.11 0.56 0.02) = 1.692% kept HN GLN 30 - QD2 LEU 104 8.333% * 0.7060% (0.04 0.68 1.44) = 0.706% HN GLU- 29 - QG1 VAL 41 8.333% * 0.3013% (0.55 0.02 0.02) = 0.301% HN ASP- 86 - QG2 VAL 18 8.333% * 0.1676% (0.31 0.02 0.02) = 0.168% HN ASP- 86 - QG1 VAL 41 8.333% * 0.1281% (0.24 0.02 0.02) = 0.128% HN GLN 30 - QG1 VAL 41 8.333% * 0.1035% (0.19 0.02 0.02) = 0.103% HN VAL 18 - QD2 LEU 104 8.333% * 0.0506% (0.09 0.02 0.02) = 0.051% HN ASP- 86 - QD2 LEU 104 8.333% * 0.0258% (0.05 0.02 0.02) = 0.026% Peak 2324 (8.99, 0.76, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.151, support = 3.18, residual support = 42.1: HN VAL 41 - QG1 VAL 41 16.667% * 68.0855% (0.14 4.26 61.58) = 68.085% kept HN LYS+ 106 - QG1 VAL 41 16.667% * 24.9361% (0.20 1.07 0.64) = 24.936% kept HN LYS+ 106 - QG2 VAL 18 16.667% * 4.2386% (0.15 0.24 0.02) = 4.239% kept HN VAL 41 - QG2 VAL 18 16.667% * 2.6976% (0.10 0.22 0.11) = 2.698% kept HN LYS+ 106 - QD2 LEU 104 16.667% * 0.0251% (0.01 0.02 1.38) = 0.025% HN VAL 41 - QD2 LEU 104 16.667% * 0.0172% (0.01 0.02 0.02) = 0.017% Peak 2325 (6.61, 0.60, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.369, support = 4.78, residual support = 65.6: HN VAL 83 - QG1 VAL 83 25.000% * 92.2631% (0.36 5.17 71.09) = 92.263% kept HN TRP 49 - QG1 VAL 83 25.000% * 3.1671% (0.49 0.13 0.02) = 3.167% kept HN CYS 50 - QG1 VAL 83 25.000% * 2.9088% (0.75 0.08 0.02) = 2.909% kept HE22 GLN 30 - QG1 VAL 83 25.000% * 1.6610% (0.17 0.19 0.02) = 1.661% kept Peak 2326 (1.09, 0.60, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.474, support = 0.434, residual support = 0.479: T QG2 VAL 24 - QG1 VAL 83 20.000% * 62.3758% (0.46 10.00 0.26 0.54) = 62.376% kept QG1 VAL 24 - QG1 VAL 83 20.000% * 25.7316% (0.46 1.00 1.06 0.54) = 25.732% kept T QG1 VAL 107 - QG1 VAL 83 20.000% * 8.0352% (0.75 10.00 0.02 0.02) = 8.035% kept T HG LEU 63 - QG1 VAL 83 20.000% * 3.4766% (0.33 10.00 0.02 0.02) = 3.477% kept HD3 LYS+ 112 - QG1 VAL 83 20.000% * 0.3808% (0.36 1.00 0.02 0.02) = 0.381% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2327 (10.23, 0.60, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2328 (2.36, 4.18, 60.49 ppm): 6 chemical-shift based assignments, quality = 0.648, support = 0.0582, residual support = 0.02: HB2 GLU- 100 - HA ILE 19 16.667% * 46.0002% (0.69 1.00 0.10 0.02) = 46.000% kept T HG3 GLU- 25 - HA ILE 19 16.667% * 17.5902% (0.14 10.00 0.02 0.02) = 17.590% kept HB2 PRO 58 - HA ILE 19 16.667% * 11.9982% (0.92 1.00 0.02 0.02) = 11.998% kept HB3 PHE 97 - HA ILE 19 16.667% * 11.9982% (0.92 1.00 0.02 0.02) = 11.998% kept HB2 GLN 116 - HA ILE 19 16.667% * 10.4076% (0.80 1.00 0.02 0.02) = 10.408% kept QG GLU- 79 - HA ILE 19 16.667% * 2.0055% (0.15 1.00 0.02 0.02) = 2.005% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2330 (8.72, 4.18, 60.49 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 4.93, residual support = 23.2: O HN ALA 20 - HA ILE 19 33.333% * 99.9363% (0.73 10.0 4.93 23.20) = 99.936% kept HN PHE 45 - HA ILE 19 33.333% * 0.0425% (0.31 1.0 0.02 0.02) = 0.042% HN ALA 110 - HA ILE 19 33.333% * 0.0212% (0.15 1.0 0.02 0.02) = 0.021% Peak 2331 (8.93, 4.18, 60.49 ppm): 3 chemical-shift based assignments, quality = 0.951, support = 5.88, residual support = 127.8: O HN ILE 19 - HA ILE 19 33.333% * 92.1978% (0.98 10.0 6.26 138.37) = 92.198% kept HN VAL 42 - HA ILE 19 33.333% * 4.6359% (0.61 1.0 1.63 1.07) = 4.636% kept HN LEU 73 - HA ILE 19 33.333% * 3.1662% (0.61 1.0 1.11 6.58) = 3.166% kept Peak 2332 (5.57, 2.00, 37.78 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 2.27, residual support = 6.58: HA LEU 73 - HB ILE 19 100.000% *100.0000% (0.95 2.27 6.58) = 100.000% kept Peak 2333 (8.94, 2.00, 37.78 ppm): 4 chemical-shift based assignments, quality = 0.724, support = 4.69, residual support = 102.5: O HN ILE 19 - HB ILE 19 25.000% * 73.1883% (0.65 10.0 5.50 138.37) = 73.188% kept HN LEU 73 - HB ILE 19 25.000% * 16.8006% (0.97 1.0 3.08 6.58) = 16.801% kept HN VAL 42 - HB ILE 19 25.000% * 8.8315% (0.97 1.0 1.62 1.07) = 8.832% kept HN LYS+ 106 - HB ILE 19 25.000% * 1.1796% (0.28 1.0 0.75 0.02) = 1.180% kept Peak 2334 (1.27, 0.69, 16.64 ppm): 9 chemical-shift based assignments, quality = 0.273, support = 4.61, residual support = 135.9: O HG13 ILE 19 - QG2 ILE 19 11.111% * 98.1968% (0.28 10.0 4.69 138.37) = 98.197% kept QB ALA 34 - QG2 ILE 19 11.111% * 0.3501% (0.99 1.0 0.02 0.02) = 0.350% QG2 ILE 56 - QG2 ILE 19 11.111% * 0.3462% (0.98 1.0 0.02 0.02) = 0.346% HG3 LYS+ 38 - QG2 ILE 19 11.111% * 0.3064% (0.87 1.0 0.02 0.02) = 0.306% QG2 THR 23 - QG2 ILE 19 11.111% * 0.2699% (0.76 1.0 0.02 0.02) = 0.270% QB ALA 91 - QG2 ILE 19 11.111% * 0.2142% (0.61 1.0 0.02 0.02) = 0.214% QG2 THR 39 - QG2 ILE 19 11.111% * 0.2142% (0.61 1.0 0.02 0.02) = 0.214% HG3 LYS+ 99 - QG2 ILE 19 11.111% * 0.0545% (0.15 1.0 0.02 0.02) = 0.054% HG2 LYS+ 74 - QG2 ILE 19 11.111% * 0.0478% (0.14 1.0 0.02 5.61) = 0.048% Peak 2335 (1.43, 0.69, 16.64 ppm): 12 chemical-shift based assignments, quality = 0.915, support = 4.81, residual support = 132.2: O HG12 ILE 19 - QG2 ILE 19 8.333% * 95.4658% (0.95 10.0 1.00 5.02 138.37) = 95.466% kept HG LEU 73 - QG2 ILE 19 8.333% * 2.2084% (0.53 1.0 1.00 0.83 6.58) = 2.208% kept HG2 LYS+ 102 - QG2 ILE 19 8.333% * 0.9424% (0.41 1.0 1.00 0.45 2.06) = 0.942% HB3 LEU 67 - QG2 ILE 19 8.333% * 0.3434% (0.90 1.0 1.00 0.08 0.02) = 0.343% QG LYS+ 66 - QG2 ILE 19 8.333% * 0.3147% (0.73 1.0 1.00 0.09 0.02) = 0.315% T QB LEU 98 - QG2 ILE 19 8.333% * 0.1767% (0.18 1.0 10.00 0.02 0.02) = 0.177% HD3 LYS+ 121 - QG2 ILE 19 8.333% * 0.1557% (0.41 1.0 1.00 0.08 0.02) = 0.156% HG LEU 80 - QG2 ILE 19 8.333% * 0.1000% (0.99 1.0 1.00 0.02 0.02) = 0.100% QB ALA 110 - QG2 ILE 19 8.333% * 0.0989% (0.98 1.0 1.00 0.02 0.02) = 0.099% QB ALA 61 - QG2 ILE 19 8.333% * 0.0989% (0.98 1.0 1.00 0.02 0.02) = 0.099% HB2 LEU 80 - QG2 ILE 19 8.333% * 0.0571% (0.57 1.0 1.00 0.02 0.02) = 0.057% HB3 LYS+ 74 - QG2 ILE 19 8.333% * 0.0379% (0.38 1.0 1.00 0.02 5.61) = 0.038% Peak 2336 (2.01, 0.69, 16.64 ppm): 9 chemical-shift based assignments, quality = 0.776, support = 4.73, residual support = 133.2: O HB ILE 19 - QG2 ILE 19 11.111% * 96.1143% (0.80 10.0 4.86 138.37) = 96.114% kept HG3 GLN 30 - QG2 ILE 19 11.111% * 2.9388% (0.22 1.0 2.20 7.82) = 2.939% kept HB3 PRO 68 - QG2 ILE 19 11.111% * 0.3101% (0.57 1.0 0.09 0.02) = 0.310% HB3 GLU- 25 - QG2 ILE 19 11.111% * 0.1198% (1.00 1.0 0.02 0.02) = 0.120% HB2 GLN 17 - QG2 ILE 19 11.111% * 0.1108% (0.92 1.0 0.02 0.02) = 0.111% QB GLU- 15 - QG2 ILE 19 11.111% * 0.1108% (0.92 1.0 0.02 0.02) = 0.111% HB2 LYS+ 111 - QG2 ILE 19 11.111% * 0.1041% (0.87 1.0 0.02 0.02) = 0.104% QB GLU- 114 - QG2 ILE 19 11.111% * 0.1041% (0.87 1.0 0.02 0.02) = 0.104% HG2 PRO 68 - QG2 ILE 19 11.111% * 0.0872% (0.73 1.0 0.02 0.02) = 0.087% Peak 2337 (2.75, 0.69, 16.64 ppm): 5 chemical-shift based assignments, quality = 0.662, support = 1.98, residual support = 7.27: HG2 GLN 30 - QG2 ILE 19 20.000% * 92.9718% (0.65 2.13 7.82) = 92.972% kept QE LYS+ 121 - QG2 ILE 19 20.000% * 5.0625% (1.00 0.08 0.02) = 5.063% kept HB3 HIS 122 - QG2 ILE 19 20.000% * 1.1730% (0.87 0.02 0.02) = 1.173% kept HB3 ASN 28 - QG2 ILE 19 20.000% * 0.5559% (0.41 0.02 0.02) = 0.556% HB3 ASP- 78 - QG2 ILE 19 20.000% * 0.2368% (0.18 0.02 0.02) = 0.237% Peak 2338 (4.18, 0.69, 16.64 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 5.8, residual support = 138.0: O HA ILE 19 - QG2 ILE 19 25.000% * 99.7522% (0.92 10.0 5.81 138.37) = 99.752% kept HA GLU- 25 - QG2 ILE 19 25.000% * 0.1081% (1.00 1.0 0.02 0.02) = 0.108% HA CYS 53 - QG2 ILE 19 25.000% * 0.0742% (0.69 1.0 0.02 0.02) = 0.074% HA SER 82 - QG2 ILE 19 25.000% * 0.0655% (0.61 1.0 0.02 0.02) = 0.066% Peak 2339 (8.73, 0.69, 16.64 ppm): 3 chemical-shift based assignments, quality = 0.326, support = 3.31, residual support = 21.9: HN ALA 20 - QG2 ILE 19 33.333% * 94.3822% (0.31 3.50 23.20) = 94.382% kept HN PHE 45 - QG2 ILE 19 33.333% * 4.7684% (0.73 0.08 0.02) = 4.768% kept HN ALA 110 - QG2 ILE 19 33.333% * 0.8494% (0.49 0.02 0.02) = 0.849% Peak 2340 (8.94, 0.69, 16.64 ppm): 4 chemical-shift based assignments, quality = 0.734, support = 4.01, residual support = 97.7: HN ILE 19 - QG2 ILE 19 25.000% * 69.9023% (0.65 5.42 138.37) = 69.902% kept HN VAL 42 - QG2 ILE 19 25.000% * 16.2839% (0.97 0.85 1.07) = 16.284% kept HN LEU 73 - QG2 ILE 19 25.000% * 12.4989% (0.97 0.65 6.58) = 12.499% kept HN LYS+ 106 - QG2 ILE 19 25.000% * 1.3149% (0.28 0.24 0.02) = 1.315% kept Peak 2341 (0.93, 1.25, 27.25 ppm): 8 chemical-shift based assignments, quality = 0.305, support = 0.0991, residual support = 0.338: QD1 LEU 40 - HG LEU 71 12.500% * 26.5951% (0.06 0.24 0.84) = 26.595% kept QD2 LEU 67 - HG13 ILE 19 12.500% * 26.1412% (0.69 0.02 0.02) = 26.141% kept QD1 LEU 40 - HG13 ILE 19 12.500% * 15.6455% (0.41 0.02 0.02) = 15.645% kept QG2 ILE 119 - HG13 ILE 19 12.500% * 10.5811% (0.28 0.02 0.02) = 10.581% kept QD1 ILE 103 - HG LEU 71 12.500% * 9.9012% (0.02 0.24 0.02) = 9.901% kept QD1 ILE 103 - HG13 ILE 19 12.500% * 5.8719% (0.15 0.02 1.67) = 5.872% kept QD2 LEU 67 - HG LEU 71 12.500% * 3.7472% (0.10 0.02 0.02) = 3.747% kept QG2 ILE 119 - HG LEU 71 12.500% * 1.5167% (0.04 0.02 0.16) = 1.517% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2342 (8.94, 1.25, 27.25 ppm): 8 chemical-shift based assignments, quality = 0.696, support = 3.72, residual support = 83.2: HN ILE 19 - HG13 ILE 19 12.500% * 59.3237% (0.65 5.50 138.37) = 59.324% kept HN VAL 42 - HG13 ILE 19 12.500% * 19.1306% (0.97 1.19 1.07) = 19.131% kept HN LEU 73 - HG13 ILE 19 12.500% * 11.3071% (0.97 0.70 6.58) = 11.307% kept HN LEU 73 - HG LEU 71 12.500% * 4.9955% (0.14 2.17 2.82) = 4.996% kept HN LYS+ 106 - HG13 ILE 19 12.500% * 3.4757% (0.28 0.75 0.02) = 3.476% kept HN ILE 19 - HG LEU 71 12.500% * 1.7080% (0.09 1.11 1.98) = 1.708% kept HN VAL 42 - HG LEU 71 12.500% * 0.0461% (0.14 0.02 0.51) = 0.046% HN LYS+ 106 - HG LEU 71 12.500% * 0.0133% (0.04 0.02 0.02) = 0.013% Peak 2343 (6.66, 0.69, 16.64 ppm): 3 chemical-shift based assignments, quality = 0.481, support = 1.74, residual support = 6.83: HE22 GLN 30 - QG2 ILE 19 33.333% * 87.3064% (0.41 1.97 7.82) = 87.306% kept HD22 ASN 69 - QG2 ILE 19 33.333% * 12.2678% (1.00 0.11 0.02) = 12.268% kept QE PHE 45 - QG2 ILE 19 33.333% * 0.4259% (0.20 0.02 0.02) = 0.426% Peak 2344 (7.18, 0.69, 16.64 ppm): 4 chemical-shift based assignments, quality = 0.971, support = 1.85, residual support = 7.6: HE21 GLN 30 - QG2 ILE 19 25.000% * 97.2811% (1.00 1.91 7.82) = 97.281% kept HH2 TRP 49 - QG2 ILE 19 25.000% * 0.9443% (0.92 0.02 0.02) = 0.944% QD PHE 59 - QG2 ILE 19 25.000% * 0.8873% (0.87 0.02 0.02) = 0.887% HD1 TRP 27 - QG2 ILE 19 25.000% * 0.8873% (0.87 0.02 0.02) = 0.887% Peak 2345 (6.61, 0.74, 12.33 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 1.12, residual support = 4.97: HE22 GLN 30 - QD1 ILE 19 25.000% * 62.4449% (0.25 1.60 7.82) = 62.445% kept HN VAL 83 - QD1 ILE 19 25.000% * 24.4238% (0.34 0.46 0.34) = 24.424% kept HN CYS 50 - QD1 ILE 19 25.000% * 11.1029% (0.80 0.09 0.02) = 11.103% kept HN TRP 49 - QD1 ILE 19 25.000% * 2.0284% (0.65 0.02 0.02) = 2.028% kept Peak 2346 (8.98, 0.74, 12.33 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 0.02: HN LYS+ 106 - QD1 ILE 19 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2347 (4.18, 1.14, 19.25 ppm): 4 chemical-shift based assignments, quality = 0.908, support = 3.55, residual support = 22.3: HA ILE 19 - QB ALA 20 25.000% * 96.1804% (0.92 3.68 23.20) = 96.180% kept HA CYS 53 - QB ALA 20 25.000% * 2.9106% (0.69 0.15 0.02) = 2.911% kept HA GLU- 25 - QB ALA 20 25.000% * 0.5658% (1.00 0.02 0.02) = 0.566% HA SER 82 - QB ALA 20 25.000% * 0.3432% (0.61 0.02 0.02) = 0.343% Peak 2348 (2.80, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.879, support = 0.0695, residual support = 0.53: QB CYS 50 - QB ALA 20 20.000% * 63.4710% (0.92 0.10 0.02) = 63.471% kept HB3 ASN 69 - QB ALA 20 20.000% * 13.5423% (0.97 0.02 0.02) = 13.542% kept QE LYS+ 74 - QB ALA 20 20.000% * 12.5847% (0.90 0.02 4.08) = 12.585% kept HB2 PHE 72 - QB ALA 20 20.000% * 7.9445% (0.57 0.02 0.02) = 7.945% kept HB3 ASP- 78 - QB ALA 20 20.000% * 2.4575% (0.18 0.02 0.02) = 2.458% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2349 (7.35, 1.14, 19.25 ppm): 7 chemical-shift based assignments, quality = 0.773, support = 1.39, residual support = 1.75: HD2 HIS 22 - QB ALA 20 14.286% * 45.7958% (0.92 1.60 2.17) = 45.796% kept HN THR 23 - QB ALA 20 14.286% * 29.5557% (0.53 1.82 2.33) = 29.556% kept HD1 TRP 49 - QB ALA 20 14.286% * 15.7271% (0.99 0.51 0.02) = 15.727% kept QE PHE 95 - QB ALA 20 14.286% * 7.9462% (0.49 0.53 0.79) = 7.946% kept HN LEU 67 - QB ALA 20 14.286% * 0.5545% (0.90 0.02 0.02) = 0.555% HD21 ASN 35 - QB ALA 20 14.286% * 0.3253% (0.53 0.02 0.02) = 0.325% QD PHE 55 - QB ALA 20 14.286% * 0.0954% (0.15 0.02 0.02) = 0.095% Peak 2350 (7.93, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.937, support = 3.51, residual support = 14.3: HN CYS 21 - QB ALA 20 20.000% * 99.0459% (0.95 3.55 14.47) = 99.046% kept HN LYS+ 33 - QB ALA 20 20.000% * 0.3580% (0.61 0.02 0.02) = 0.358% HN ILE 119 - QB ALA 20 20.000% * 0.3105% (0.53 0.02 0.02) = 0.311% HN ILE 89 - QB ALA 20 20.000% * 0.1822% (0.31 0.02 0.02) = 0.182% HN SER 37 - QB ALA 20 20.000% * 0.1034% (0.18 0.02 0.02) = 0.103% Peak 2351 (8.73, 1.14, 19.25 ppm): 3 chemical-shift based assignments, quality = 0.307, support = 3.68, residual support = 14.6: O HN ALA 20 - QB ALA 20 33.333% * 99.6086% (0.31 10.0 3.70 14.65) = 99.609% kept HN PHE 45 - QB ALA 20 33.333% * 0.2343% (0.73 1.0 0.02 0.02) = 0.234% HN ALA 110 - QB ALA 20 33.333% * 0.1571% (0.49 1.0 0.02 0.02) = 0.157% Peak 2352 (1.84, 3.08, 28.30 ppm): 14 chemical-shift based assignments, quality = 0.823, support = 1.23, residual support = 1.09: HG12 ILE 103 - HB2 CYS 21 7.143% * 29.7527% (0.80 1.50 1.43) = 29.753% kept HG LEU 123 - HB2 CYS 21 7.143% * 24.8348% (0.98 1.03 0.80) = 24.835% kept HB3 PRO 52 - HB2 CYS 21 7.143% * 24.8348% (0.98 1.03 0.80) = 24.835% kept HB ILE 103 - HB2 CYS 21 7.143% * 18.6721% (0.53 1.44 1.43) = 18.672% kept HB VAL 41 - HB2 CYS 21 7.143% * 0.3194% (0.65 0.02 0.13) = 0.319% HG3 PRO 68 - HB2 CYS 21 7.143% * 0.2796% (0.57 0.02 0.02) = 0.280% HG2 ARG+ 54 - HB2 CYS 21 7.143% * 0.2404% (0.49 0.02 0.02) = 0.240% HB3 ASP- 105 - HB2 CYS 21 7.143% * 0.2214% (0.45 0.02 0.02) = 0.221% QB LYS+ 66 - HB2 CYS 21 7.143% * 0.2214% (0.45 0.02 0.02) = 0.221% QB LYS+ 33 - HB2 CYS 21 7.143% * 0.1684% (0.34 0.02 0.02) = 0.168% HB3 GLN 90 - HB2 CYS 21 7.143% * 0.1373% (0.28 0.02 0.02) = 0.137% QB LYS+ 81 - HB2 CYS 21 7.143% * 0.1099% (0.22 0.02 0.02) = 0.110% HG2 PRO 93 - HB2 CYS 21 7.143% * 0.1099% (0.22 0.02 0.02) = 0.110% QB LYS+ 106 - HB2 CYS 21 7.143% * 0.0977% (0.20 0.02 0.02) = 0.098% Peak 2353 (0.57, 3.08, 28.30 ppm): 9 chemical-shift based assignments, quality = 0.831, support = 1.6, residual support = 2.75: QD1 LEU 63 - HB2 CYS 21 11.111% * 46.2808% (0.80 2.14 3.23) = 46.281% kept QD2 LEU 63 - HB2 CYS 21 11.111% * 31.5860% (0.92 1.27 3.23) = 31.586% kept QD1 LEU 73 - HB2 CYS 21 11.111% * 21.1049% (0.80 0.98 1.08) = 21.105% kept QD2 LEU 115 - HB2 CYS 21 11.111% * 0.2423% (0.45 0.02 0.02) = 0.242% QD2 LEU 80 - HB2 CYS 21 11.111% * 0.2222% (0.41 0.02 0.02) = 0.222% QG2 VAL 41 - HB2 CYS 21 11.111% * 0.2028% (0.38 0.02 0.13) = 0.203% QD2 LEU 98 - HB2 CYS 21 11.111% * 0.1203% (0.22 0.02 0.02) = 0.120% QD1 LEU 80 - HB2 CYS 21 11.111% * 0.1203% (0.22 0.02 0.02) = 0.120% QD1 LEU 104 - HB2 CYS 21 11.111% * 0.1203% (0.22 0.02 0.02) = 0.120% Peak 2354 (4.60, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.915, support = 2.32, residual support = 26.1: O T HA CYS 21 - HB2 CYS 21 20.000% * 94.4373% (0.92 10.0 10.00 2.43 27.61) = 94.437% kept HA TRP 49 - HB2 CYS 21 20.000% * 2.0659% (0.76 1.0 1.00 0.53 0.02) = 2.066% kept HA LYS+ 102 - HB2 CYS 21 20.000% * 1.8611% (0.98 1.0 1.00 0.37 0.02) = 1.861% kept HA CYS 50 - HB2 CYS 21 20.000% * 1.5737% (0.57 1.0 1.00 0.54 0.02) = 1.574% kept HA1 GLY 109 - HB2 CYS 21 20.000% * 0.0620% (0.61 1.0 1.00 0.02 0.02) = 0.062% Peak 2355 (7.35, 3.08, 28.30 ppm): 7 chemical-shift based assignments, quality = 0.818, support = 2.88, residual support = 3.84: HD2 HIS 22 - HB2 CYS 21 14.286% * 63.6757% (0.92 3.52 4.97) = 63.676% kept HN THR 23 - HB2 CYS 21 14.286% * 24.4732% (0.53 2.38 2.77) = 24.473% kept HD1 TRP 49 - HB2 CYS 21 14.286% * 10.2657% (0.99 0.53 0.02) = 10.266% kept QE PHE 95 - HB2 CYS 21 14.286% * 0.9676% (0.49 0.10 0.02) = 0.968% HN LEU 67 - HB2 CYS 21 14.286% * 0.3512% (0.90 0.02 0.02) = 0.351% HD21 ASN 35 - HB2 CYS 21 14.286% * 0.2061% (0.53 0.02 0.02) = 0.206% QD PHE 55 - HB2 CYS 21 14.286% * 0.0604% (0.15 0.02 0.02) = 0.060% Peak 2356 (7.93, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 3.32, residual support = 27.6: O HN CYS 21 - HB2 CYS 21 20.000% * 99.8294% (0.95 10.0 3.32 27.61) = 99.829% kept HN LYS+ 33 - HB2 CYS 21 20.000% * 0.0640% (0.61 1.0 0.02 0.02) = 0.064% HN ILE 119 - HB2 CYS 21 20.000% * 0.0555% (0.53 1.0 0.02 0.65) = 0.056% HN ILE 89 - HB2 CYS 21 20.000% * 0.0326% (0.31 1.0 0.02 0.02) = 0.033% HN SER 37 - HB2 CYS 21 20.000% * 0.0185% (0.18 1.0 0.02 0.02) = 0.018% Peak 2358 (1.84, 2.60, 28.30 ppm): 14 chemical-shift based assignments, quality = 0.56, support = 1.18, residual support = 1.03: HG12 ILE 103 - HB3 CYS 21 7.143% * 27.9387% (0.55 1.51 1.43) = 27.939% kept HG LEU 123 - HB3 CYS 21 7.143% * 23.3700% (0.67 1.03 0.80) = 23.370% kept HB3 PRO 52 - HB3 CYS 21 7.143% * 23.3700% (0.67 1.03 0.80) = 23.370% kept HB ILE 103 - HB3 CYS 21 7.143% * 17.4700% (0.36 1.44 1.43) = 17.470% kept HB VAL 41 - HB3 CYS 21 7.143% * 6.3654% (0.44 0.43 0.13) = 6.365% kept HG3 PRO 68 - HB3 CYS 21 7.143% * 0.2619% (0.39 0.02 0.02) = 0.262% HG2 ARG+ 54 - HB3 CYS 21 7.143% * 0.2252% (0.33 0.02 0.02) = 0.225% HB3 ASP- 105 - HB3 CYS 21 7.143% * 0.2074% (0.31 0.02 0.02) = 0.207% QB LYS+ 66 - HB3 CYS 21 7.143% * 0.2074% (0.31 0.02 0.02) = 0.207% QB LYS+ 33 - HB3 CYS 21 7.143% * 0.1578% (0.23 0.02 0.02) = 0.158% HB3 GLN 90 - HB3 CYS 21 7.143% * 0.1286% (0.19 0.02 0.02) = 0.129% QB LYS+ 81 - HB3 CYS 21 7.143% * 0.1030% (0.15 0.02 0.02) = 0.103% HG2 PRO 93 - HB3 CYS 21 7.143% * 0.1030% (0.15 0.02 0.02) = 0.103% QB LYS+ 106 - HB3 CYS 21 7.143% * 0.0915% (0.14 0.02 0.02) = 0.092% Peak 2359 (1.49, 2.60, 28.30 ppm): 8 chemical-shift based assignments, quality = 0.593, support = 1.49, residual support = 1.7: QG2 THR 26 - HB3 CYS 21 12.500% * 76.9243% (0.60 1.85 1.43) = 76.924% kept HB2 LYS+ 74 - HB3 CYS 21 12.500% * 18.2412% (0.69 0.38 3.29) = 18.241% kept HB3 LEU 40 - HB3 CYS 21 12.500% * 2.3844% (0.39 0.09 0.02) = 2.384% kept HG2 LYS+ 65 - HB3 CYS 21 12.500% * 0.7693% (0.55 0.02 0.02) = 0.769% HD2 LYS+ 121 - HB3 CYS 21 12.500% * 0.6976% (0.50 0.02 0.02) = 0.698% QD LYS+ 66 - HB3 CYS 21 12.500% * 0.3277% (0.23 0.02 0.02) = 0.328% QB ALA 120 - HB3 CYS 21 12.500% * 0.3277% (0.23 0.02 0.02) = 0.328% HG LEU 115 - HB3 CYS 21 12.500% * 0.3277% (0.23 0.02 0.02) = 0.328% Peak 2360 (0.57, 2.60, 28.30 ppm): 9 chemical-shift based assignments, quality = 0.57, support = 1.64, residual support = 2.66: QD1 LEU 63 - HB3 CYS 21 11.111% * 43.4337% (0.55 2.14 3.23) = 43.434% kept QD2 LEU 63 - HB3 CYS 21 11.111% * 30.4260% (0.63 1.30 3.23) = 30.426% kept QD1 LEU 73 - HB3 CYS 21 11.111% * 25.1756% (0.55 1.24 1.08) = 25.176% kept QD2 LEU 115 - HB3 CYS 21 11.111% * 0.2273% (0.31 0.02 0.02) = 0.227% QD2 LEU 80 - HB3 CYS 21 11.111% * 0.2084% (0.28 0.02 0.02) = 0.208% QG2 VAL 41 - HB3 CYS 21 11.111% * 0.1903% (0.26 0.02 0.13) = 0.190% QD2 LEU 98 - HB3 CYS 21 11.111% * 0.1129% (0.15 0.02 0.02) = 0.113% QD1 LEU 80 - HB3 CYS 21 11.111% * 0.1129% (0.15 0.02 0.02) = 0.113% QD1 LEU 104 - HB3 CYS 21 11.111% * 0.1129% (0.15 0.02 0.02) = 0.113% Peak 2361 (7.93, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.649, support = 3.33, residual support = 27.6: O HN CYS 21 - HB3 CYS 21 20.000% * 99.8294% (0.65 10.0 3.34 27.61) = 99.829% kept HN LYS+ 33 - HB3 CYS 21 20.000% * 0.0640% (0.42 1.0 0.02 0.02) = 0.064% HN ILE 119 - HB3 CYS 21 20.000% * 0.0555% (0.36 1.0 0.02 0.65) = 0.056% HN ILE 89 - HB3 CYS 21 20.000% * 0.0326% (0.21 1.0 0.02 0.02) = 0.033% HN SER 37 - HB3 CYS 21 20.000% * 0.0185% (0.12 1.0 0.02 0.02) = 0.018% Peak 2362 (7.74, 2.60, 28.30 ppm): 8 chemical-shift based assignments, quality = 0.48, support = 0.354, residual support = 0.173: HN TRP 27 - HB3 CYS 21 12.500% * 71.3801% (0.52 0.45 0.23) = 71.380% kept HN LYS+ 102 - HB3 CYS 21 12.500% * 14.8948% (0.26 0.19 0.02) = 14.895% kept HN THR 39 - HB3 CYS 21 12.500% * 3.9074% (0.65 0.02 0.02) = 3.907% kept HD1 TRP 87 - HB3 CYS 21 12.500% * 3.8130% (0.63 0.02 0.02) = 3.813% kept HN GLU- 36 - HB3 CYS 21 12.500% * 2.3386% (0.39 0.02 0.12) = 2.339% kept HN ALA 91 - HB3 CYS 21 12.500% * 1.6981% (0.28 0.02 0.02) = 1.698% kept HN ALA 61 - HB3 CYS 21 12.500% * 1.4090% (0.23 0.02 0.02) = 1.409% kept HE3 TRP 87 - HB3 CYS 21 12.500% * 0.5590% (0.09 0.02 0.02) = 0.559% Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2363 (7.35, 2.60, 28.30 ppm): 7 chemical-shift based assignments, quality = 0.569, support = 3.01, residual support = 3.88: HD2 HIS 22 - HB3 CYS 21 14.286% * 66.5181% (0.63 3.80 4.97) = 66.518% kept HN THR 23 - HB3 CYS 21 14.286% * 20.5452% (0.36 2.06 2.77) = 20.545% kept HD1 TRP 49 - HB3 CYS 21 14.286% * 9.8421% (0.68 0.52 0.02) = 9.842% kept HD21 ASN 35 - HB3 CYS 21 14.286% * 1.7593% (0.36 0.18 0.02) = 1.759% kept QE PHE 95 - HB3 CYS 21 14.286% * 0.9367% (0.33 0.10 0.02) = 0.937% HN LEU 67 - HB3 CYS 21 14.286% * 0.3400% (0.62 0.02 0.02) = 0.340% QD PHE 55 - HB3 CYS 21 14.286% * 0.0585% (0.11 0.02 0.02) = 0.059% Peak 2364 (4.60, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.628, support = 2.34, residual support = 26.0: O T HA CYS 21 - HB3 CYS 21 20.000% * 94.3276% (0.63 10.0 10.00 2.46 27.61) = 94.328% kept HA TRP 49 - HB3 CYS 21 20.000% * 2.1324% (0.52 1.0 1.00 0.55 0.02) = 2.132% kept HA LYS+ 102 - HB3 CYS 21 20.000% * 1.8510% (0.67 1.0 1.00 0.37 0.02) = 1.851% kept HA CYS 50 - HB3 CYS 21 20.000% * 1.6270% (0.39 1.0 1.00 0.56 0.02) = 1.627% kept HA1 GLY 109 - HB3 CYS 21 20.000% * 0.0620% (0.42 1.0 1.00 0.02 0.02) = 0.062% Peak 2365 (7.35, 3.50, 29.58 ppm): 7 chemical-shift based assignments, quality = 0.693, support = 2.81, residual support = 30.6: O HD2 HIS 22 - HB2 HIS 22 14.286% * 86.9955% (0.74 10.0 2.57 32.84) = 86.995% kept HN THR 23 - HB2 HIS 22 14.286% * 11.9146% (0.42 1.0 4.81 17.19) = 11.915% kept HD1 TRP 49 - HB2 HIS 22 14.286% * 0.8954% (0.79 1.0 0.19 0.88) = 0.895% HN LEU 67 - HB2 HIS 22 14.286% * 0.0845% (0.72 1.0 0.02 0.02) = 0.085% HD21 ASN 35 - HB2 HIS 22 14.286% * 0.0496% (0.42 1.0 0.02 0.02) = 0.050% QE PHE 95 - HB2 HIS 22 14.286% * 0.0459% (0.39 1.0 0.02 0.02) = 0.046% QD PHE 55 - HB2 HIS 22 14.286% * 0.0145% (0.12 1.0 0.02 0.02) = 0.015% Peak 2366 (7.36, 3.24, 29.58 ppm): 6 chemical-shift based assignments, quality = 0.902, support = 3.12, residual support = 31.8: O HD2 HIS 22 - HB3 HIS 22 16.667% * 94.5730% (0.95 10.0 3.05 32.84) = 94.573% kept HN THR 23 - HB3 HIS 22 16.667% * 4.4701% (0.18 1.0 5.11 17.19) = 4.470% kept HD1 TRP 49 - HB3 HIS 22 16.667% * 0.8005% (0.84 1.0 0.19 0.88) = 0.801% HD21 ASN 35 - HB3 HIS 22 16.667% * 0.0923% (0.92 1.0 0.02 0.02) = 0.092% HN LEU 67 - HB3 HIS 22 16.667% * 0.0487% (0.49 1.0 0.02 0.02) = 0.049% QE PHE 95 - HB3 HIS 22 16.667% * 0.0154% (0.15 1.0 0.02 0.02) = 0.015% Peak 2367 (1.30, 3.24, 29.58 ppm): 5 chemical-shift based assignments, quality = 0.638, support = 2.0, residual support = 7.15: QG2 THR 23 - HB3 HIS 22 20.000% * 39.8784% (0.34 3.62 17.19) = 39.878% kept QG2 THR 77 - HB3 HIS 22 20.000% * 32.7620% (0.99 1.02 0.61) = 32.762% kept QB ALA 88 - HB3 HIS 22 20.000% * 21.5573% (0.73 0.92 0.45) = 21.557% kept HG2 LYS+ 38 - HB3 HIS 22 20.000% * 5.6228% (0.38 0.46 0.02) = 5.623% kept HG2 LYS+ 99 - HB3 HIS 22 20.000% * 0.1795% (0.28 0.02 0.02) = 0.180% Peak 2368 (7.03, 3.44, 70.99 ppm): 2 chemical-shift based assignments, quality = 0.629, support = 2.2, residual support = 5.21: HN ALA 47 - HB THR 46 50.000% * 55.4811% (0.38 3.16 8.24) = 55.481% kept QD PHE 95 - HB THR 46 50.000% * 44.5189% (0.95 1.01 1.44) = 44.519% kept Peak 2369 (8.47, 3.44, 70.99 ppm): 5 chemical-shift based assignments, quality = 0.865, support = 3.03, residual support = 29.0: O HN THR 46 - HB THR 46 20.000% * 99.6646% (0.87 10.0 3.04 29.12) = 99.665% kept HN LYS+ 74 - HB THR 46 20.000% * 0.1126% (0.98 1.0 0.02 0.12) = 0.113% HN MET 11 - HB THR 46 20.000% * 0.0834% (0.73 1.0 0.02 0.02) = 0.083% HN MET 92 - HB THR 46 20.000% * 0.0789% (0.69 1.0 0.02 0.02) = 0.079% HN LYS+ 112 - HB THR 46 20.000% * 0.0604% (0.53 1.0 0.02 0.02) = 0.060% Peak 2370 (1.31, 3.50, 29.58 ppm): 8 chemical-shift based assignments, quality = 0.469, support = 0.764, residual support = 0.515: T HB2 LEU 63 - HB2 HIS 22 12.500% * 41.0236% (0.14 10.00 0.64 0.52) = 41.024% kept QG2 THR 77 - HB2 HIS 22 12.500% * 28.5697% (0.64 1.00 0.98 0.61) = 28.570% kept QB ALA 88 - HB2 HIS 22 12.500% * 28.4805% (0.80 1.00 0.78 0.45) = 28.480% kept HG2 LYS+ 38 - HB2 HIS 22 12.500% * 0.6107% (0.67 1.00 0.02 0.02) = 0.611% HG2 LYS+ 99 - HB2 HIS 22 12.500% * 0.5309% (0.58 1.00 0.02 0.02) = 0.531% HG2 LYS+ 111 - HB2 HIS 22 12.500% * 0.3278% (0.36 1.00 0.02 0.02) = 0.328% HB2 LEU 31 - HB2 HIS 22 12.500% * 0.2744% (0.30 1.00 0.02 0.02) = 0.274% HB3 LEU 80 - HB2 HIS 22 12.500% * 0.1823% (0.20 1.00 0.02 0.02) = 0.182% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2372 (7.93, 4.63, 51.23 ppm): 5 chemical-shift based assignments, quality = 0.941, support = 3.34, residual support = 14.3: O HN CYS 21 - HA ALA 20 20.000% * 98.8821% (0.95 10.0 3.37 14.47) = 98.882% kept HN ILE 119 - HA ALA 20 20.000% * 1.0039% (0.53 1.0 0.37 0.02) = 1.004% kept HN LYS+ 33 - HA ALA 20 20.000% * 0.0634% (0.61 1.0 0.02 0.02) = 0.063% HN ILE 89 - HA ALA 20 20.000% * 0.0323% (0.31 1.0 0.02 0.02) = 0.032% HN SER 37 - HA ALA 20 20.000% * 0.0183% (0.18 1.0 0.02 0.02) = 0.018% Peak 2373 (5.03, 4.63, 51.23 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.02, residual support = 0.02: HA ASP- 76 - HA ALA 20 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2374 (2.40, 4.68, 56.96 ppm): 5 chemical-shift based assignments, quality = 0.509, support = 0.218, residual support = 0.157: QE LYS+ 112 - HA HIS 22 20.000% * 70.5279% (0.42 0.30 0.21) = 70.528% kept QG GLN 32 - HA HIS 22 20.000% * 9.3758% (0.85 0.02 0.02) = 9.376% kept HB VAL 107 - HA HIS 22 20.000% * 9.0684% (0.82 0.02 0.02) = 9.068% kept QG GLU- 79 - HA HIS 22 20.000% * 6.3409% (0.57 0.02 0.02) = 6.341% kept HB3 PHE 45 - HA HIS 22 20.000% * 4.6870% (0.42 0.02 0.02) = 4.687% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2375 (1.67, 4.68, 56.96 ppm): 12 chemical-shift based assignments, quality = 0.511, support = 0.103, residual support = 0.0198: HD2 LYS+ 111 - HA HIS 22 8.333% * 32.1893% (0.50 1.00 0.20 0.02) = 32.189% kept T HB2 LEU 73 - HA HIS 22 8.333% * 17.0277% (0.26 10.00 0.02 0.02) = 17.028% kept HD2 LYS+ 74 - HA HIS 22 8.333% * 12.1796% (0.17 1.00 0.23 0.02) = 12.180% kept QD LYS+ 102 - HA HIS 22 8.333% * 5.9103% (0.91 1.00 0.02 0.02) = 5.910% kept QD LYS+ 38 - HA HIS 22 8.333% * 5.6534% (0.87 1.00 0.02 0.02) = 5.653% kept HG3 PRO 93 - HA HIS 22 8.333% * 5.1154% (0.79 1.00 0.02 0.02) = 5.115% kept HB VAL 83 - HA HIS 22 8.333% * 4.9039% (0.76 1.00 0.02 0.02) = 4.904% kept HB2 LEU 123 - HA HIS 22 8.333% * 4.9039% (0.76 1.00 0.02 0.02) = 4.904% kept QD LYS+ 65 - HA HIS 22 8.333% * 4.4471% (0.69 1.00 0.02 0.02) = 4.447% kept HB2 LYS+ 121 - HA HIS 22 8.333% * 4.2068% (0.65 1.00 0.02 0.02) = 4.207% kept HB3 MET 92 - HA HIS 22 8.333% * 2.5177% (0.39 1.00 0.02 0.02) = 2.518% kept QD LYS+ 106 - HA HIS 22 8.333% * 0.9449% (0.15 1.00 0.02 0.02) = 0.945% Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2376 (8.91, 4.68, 56.96 ppm): 2 chemical-shift based assignments, quality = 0.237, support = 0.0994, residual support = 0.0811: HN LEU 40 - HA HIS 22 50.000% * 75.1539% (0.19 0.13 0.10) = 75.154% kept HN ILE 19 - HA HIS 22 50.000% * 24.8461% (0.39 0.02 0.02) = 24.846% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2377 (0.51, 4.68, 56.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2378 (9.20, 4.83, 58.62 ppm): 1 chemical-shift based assignment, quality = 0.641, support = 5.38, residual support = 23.0: O HN VAL 24 - HA THR 23 100.000% *100.0000% (0.64 10.0 5.38 23.01) = 100.000% kept Peak 2379 (9.23, 4.81, 72.92 ppm): 1 chemical-shift based assignment, quality = 0.487, support = 5.1, residual support = 23.0: HN VAL 24 - HB THR 23 100.000% *100.0000% (0.49 5.10 23.01) = 100.000% kept Peak 2380 (7.35, 1.28, 21.81 ppm): 24 chemical-shift based assignments, quality = 0.742, support = 3.3, residual support = 13.7: HN THR 23 - QG2 THR 23 4.167% * 59.4882% (0.73 4.25 13.36) = 59.488% kept HD2 HIS 22 - QG2 THR 23 4.167% * 33.3421% (0.76 2.26 17.19) = 33.342% kept HN LEU 67 - QG2 THR 23 4.167% * 5.6142% (0.99 0.29 0.02) = 5.614% kept HD1 TRP 49 - QG2 THR 23 4.167% * 0.3458% (0.90 0.02 0.02) = 0.346% QE PHE 95 - QG2 THR 23 4.167% * 0.2649% (0.69 0.02 0.02) = 0.265% HD21 ASN 35 - QG2 THR 23 4.167% * 0.1315% (0.34 0.02 0.02) = 0.132% QD PHE 55 - QG2 THR 23 4.167% * 0.1072% (0.28 0.02 0.02) = 0.107% HE3 TRP 27 - QG2 THR 23 4.167% * 0.0859% (0.22 0.02 0.62) = 0.086% HN LEU 67 - QG2 THR 39 4.167% * 0.0851% (0.22 0.02 0.02) = 0.085% HD1 TRP 49 - QG2 THR 39 4.167% * 0.0770% (0.20 0.02 0.02) = 0.077% HD2 HIS 22 - QG2 THR 39 4.167% * 0.0656% (0.17 0.02 0.02) = 0.066% HN THR 23 - QG2 THR 39 4.167% * 0.0623% (0.16 0.02 0.02) = 0.062% QE PHE 95 - QG2 THR 39 4.167% * 0.0590% (0.15 0.02 0.02) = 0.059% HN LEU 67 - QB ALA 91 4.167% * 0.0402% (0.10 0.02 0.02) = 0.040% HD1 TRP 49 - QB ALA 91 4.167% * 0.0364% (0.09 0.02 0.02) = 0.036% HD2 HIS 22 - QB ALA 91 4.167% * 0.0310% (0.08 0.02 0.02) = 0.031% HN THR 23 - QB ALA 91 4.167% * 0.0294% (0.08 0.02 0.02) = 0.029% HD21 ASN 35 - QG2 THR 39 4.167% * 0.0293% (0.08 0.02 0.30) = 0.029% QE PHE 95 - QB ALA 91 4.167% * 0.0278% (0.07 0.02 0.02) = 0.028% QD PHE 55 - QG2 THR 39 4.167% * 0.0239% (0.06 0.02 0.02) = 0.024% HE3 TRP 27 - QG2 THR 39 4.167% * 0.0191% (0.05 0.02 0.02) = 0.019% HD21 ASN 35 - QB ALA 91 4.167% * 0.0138% (0.04 0.02 0.02) = 0.014% QD PHE 55 - QB ALA 91 4.167% * 0.0113% (0.03 0.02 0.02) = 0.011% HE3 TRP 27 - QB ALA 91 4.167% * 0.0090% (0.02 0.02 0.02) = 0.009% Peak 2381 (2.46, 3.81, 65.84 ppm): 5 chemical-shift based assignments, quality = 0.467, support = 1.29, residual support = 3.97: HB3 ASP- 86 - HA VAL 83 20.000% * 71.4281% (0.34 1.72 5.50) = 71.428% kept HB3 ASP- 62 - HA VAL 83 20.000% * 23.3477% (0.76 0.25 0.02) = 23.348% kept HG3 MET 96 - HA VAL 83 20.000% * 2.4347% (1.00 0.02 1.62) = 2.435% kept HG2 GLU- 36 - HA VAL 83 20.000% * 2.2475% (0.92 0.02 0.02) = 2.248% kept HG2 GLU- 29 - HA VAL 83 20.000% * 0.5420% (0.22 0.02 0.02) = 0.542% Peak 2382 (2.93, 3.81, 65.84 ppm): 6 chemical-shift based assignments, quality = 0.968, support = 2.14, residual support = 5.43: T HB2 ASP- 86 - HA VAL 83 16.667% * 98.7855% (0.98 10.00 2.17 5.50) = 98.786% kept HB2 ASN 28 - HA VAL 83 16.667% * 0.9338% (0.90 1.00 0.21 0.02) = 0.934% QE LYS+ 65 - HA VAL 83 16.667% * 0.0988% (0.98 1.00 0.02 0.02) = 0.099% QE LYS+ 33 - HA VAL 83 16.667% * 0.0807% (0.80 1.00 0.02 0.02) = 0.081% HB2 ASN 35 - HA VAL 83 16.667% * 0.0732% (0.73 1.00 0.02 0.02) = 0.073% HB2 ASP- 78 - HA VAL 83 16.667% * 0.0280% (0.28 1.00 0.02 0.02) = 0.028% Peak 2383 (6.61, 3.81, 65.84 ppm): 3 chemical-shift based assignments, quality = 0.563, support = 4.54, residual support = 69.8: O HN VAL 83 - HA VAL 83 33.333% * 98.1871% (0.57 10.0 4.61 71.09) = 98.187% kept HN TRP 49 - HA VAL 83 33.333% * 1.6455% (0.41 1.0 0.46 0.02) = 1.646% kept HN CYS 50 - HA VAL 83 33.333% * 0.1674% (0.97 1.0 0.02 0.02) = 0.167% Peak 2384 (8.31, 3.81, 65.84 ppm): 6 chemical-shift based assignments, quality = 0.925, support = 1.93, residual support = 5.32: HN ASP- 86 - HA VAL 83 16.667% * 96.7089% (0.95 1.99 5.50) = 96.709% kept HN GLN 30 - HA VAL 83 16.667% * 1.0057% (0.98 0.02 0.02) = 1.006% kept HN GLU- 14 - HA VAL 83 16.667% * 0.7048% (0.69 0.02 0.02) = 0.705% HN GLU- 29 - HA VAL 83 16.667% * 0.5809% (0.57 0.02 0.02) = 0.581% HE1 HIS 122 - HA VAL 83 16.667% * 0.5398% (0.53 0.02 0.02) = 0.540% HN LYS+ 99 - HA VAL 83 16.667% * 0.4600% (0.45 0.02 0.02) = 0.460% Peak 2385 (7.74, 3.81, 65.84 ppm): 8 chemical-shift based assignments, quality = 0.698, support = 2.85, residual support = 6.11: HD1 TRP 87 - HA VAL 83 12.500% * 64.6121% (0.73 3.98 8.17) = 64.612% kept HN ALA 91 - HA VAL 83 12.500% * 12.8442% (0.65 0.89 0.60) = 12.844% kept HN TRP 27 - HA VAL 83 12.500% * 10.6187% (0.95 0.50 0.74) = 10.619% kept HE3 TRP 87 - HA VAL 83 12.500% * 8.2692% (0.28 1.33 8.17) = 8.269% kept HN ALA 61 - HA VAL 83 12.500% * 1.8388% (0.57 0.15 0.02) = 1.839% kept HN THR 39 - HA VAL 83 12.500% * 1.5758% (0.76 0.09 0.02) = 1.576% kept HN GLU- 36 - HA VAL 83 12.500% * 0.1527% (0.34 0.02 0.02) = 0.153% HN LYS+ 102 - HA VAL 83 12.500% * 0.0886% (0.20 0.02 0.02) = 0.089% Peak 2386 (0.57, 3.77, 66.14 ppm): 9 chemical-shift based assignments, quality = 0.691, support = 1.15, residual support = 1.76: QD2 LEU 63 - HA VAL 24 11.111% * 29.1114% (0.92 1.32 1.90) = 29.111% kept QD1 LEU 63 - HA VAL 24 11.111% * 20.4762% (0.80 1.07 1.90) = 20.476% kept QD2 LEU 80 - HA VAL 24 11.111% * 16.8067% (0.41 1.71 3.42) = 16.807% kept QD1 LEU 73 - HA VAL 24 11.111% * 15.6137% (0.80 0.81 0.34) = 15.614% kept QD2 LEU 115 - HA VAL 24 11.111% * 9.7410% (0.45 0.91 0.38) = 9.741% kept QD1 LEU 80 - HA VAL 24 11.111% * 4.5356% (0.22 0.85 3.42) = 4.536% kept QD1 LEU 104 - HA VAL 24 11.111% * 2.2169% (0.22 0.42 0.02) = 2.217% kept QG2 VAL 41 - HA VAL 24 11.111% * 1.3919% (0.38 0.15 0.02) = 1.392% kept QD2 LEU 98 - HA VAL 24 11.111% * 0.1067% (0.22 0.02 0.02) = 0.107% Peak 2387 (2.11, 3.77, 66.14 ppm): 6 chemical-shift based assignments, quality = 0.989, support = 3.39, residual support = 58.9: O T HB VAL 24 - HA VAL 24 16.667% * 98.9275% (1.00 10.0 10.00 3.43 59.58) = 98.927% kept T HB2 PRO 68 - HA VAL 24 16.667% * 0.8581% (0.87 1.0 10.00 0.02 0.02) = 0.858% QB GLN 32 - HA VAL 24 16.667% * 0.0981% (0.99 1.0 1.00 0.02 0.02) = 0.098% HG3 GLU- 100 - HA VAL 24 16.667% * 0.0858% (0.87 1.0 1.00 0.02 0.02) = 0.086% HG3 PRO 52 - HA VAL 24 16.667% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.015% HG2 PRO 58 - HA VAL 24 16.667% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 2388 (2.99, 3.77, 66.14 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 2.8, residual support = 16.8: T HB3 TRP 27 - HA VAL 24 16.667% * 99.7179% (1.00 10.00 2.81 16.83) = 99.718% kept HB2 PHE 97 - HA VAL 24 16.667% * 0.0991% (0.99 1.00 0.02 0.02) = 0.099% QE LYS+ 106 - HA VAL 24 16.667% * 0.0647% (0.65 1.00 0.02 0.02) = 0.065% QE LYS+ 99 - HA VAL 24 16.667% * 0.0486% (0.49 1.00 0.02 0.02) = 0.049% HB3 PHE 60 - HA VAL 24 16.667% * 0.0448% (0.45 1.00 0.02 0.02) = 0.045% QE LYS+ 38 - HA VAL 24 16.667% * 0.0249% (0.25 1.00 0.02 0.02) = 0.025% Peak 2389 (9.22, 3.77, 66.14 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.67, residual support = 59.6: O HN VAL 24 - HA VAL 24 100.000% *100.0000% (0.97 10.0 4.67 59.58) = 100.000% kept Peak 2390 (8.79, 3.77, 66.14 ppm): 3 chemical-shift based assignments, quality = 0.87, support = 5.07, residual support = 27.0: O HN GLU- 25 - HA VAL 24 33.333% * 86.6778% (0.92 10.0 5.03 30.17) = 86.678% kept HN ASN 28 - HA VAL 24 33.333% * 13.2333% (0.53 1.0 5.36 6.73) = 13.233% kept HN ASP- 44 - HA VAL 24 33.333% * 0.0888% (0.95 1.0 0.02 0.02) = 0.089% Peak 2391 (7.75, 3.77, 66.14 ppm): 7 chemical-shift based assignments, quality = 0.47, support = 2.72, residual support = 15.9: HN TRP 27 - HA VAL 24 14.286% * 94.3836% (0.45 2.88 16.83) = 94.384% kept HD1 TRP 87 - HA VAL 24 14.286% * 1.4511% (0.99 0.02 0.02) = 1.451% kept HN THR 39 - HA VAL 24 14.286% * 1.4351% (0.98 0.02 0.02) = 1.435% kept HN GLU- 36 - HA VAL 24 14.286% * 1.2700% (0.87 0.02 0.02) = 1.270% kept HN LYS+ 102 - HA VAL 24 14.286% * 1.0057% (0.69 0.02 0.02) = 1.006% kept HN ALA 91 - HA VAL 24 14.286% * 0.2564% (0.18 0.02 0.02) = 0.256% HN ALA 61 - HA VAL 24 14.286% * 0.1981% (0.14 0.02 0.02) = 0.198% Peak 2392 (1.11, 2.11, 32.16 ppm): 12 chemical-shift based assignments, quality = 0.97, support = 2.97, residual support = 58.9: O T QG1 VAL 24 - HB VAL 24 8.333% * 98.9402% (0.98 10.0 10.00 3.00 59.58) = 98.940% kept T QG1 VAL 24 - HB2 PRO 68 8.333% * 0.5853% (0.58 1.0 10.00 0.02 0.02) = 0.585% HD3 LYS+ 112 - HB VAL 24 8.333% * 0.1009% (1.00 1.0 1.00 0.02 0.02) = 0.101% QG1 VAL 107 - HB VAL 24 8.333% * 0.0733% (0.73 1.0 1.00 0.02 0.02) = 0.073% HD3 LYS+ 112 - HB2 PRO 68 8.333% * 0.0597% (0.59 1.0 1.00 0.02 0.02) = 0.060% HB3 LEU 31 - HB VAL 24 8.333% * 0.0571% (0.57 1.0 1.00 0.02 0.02) = 0.057% HG13 ILE 119 - HB VAL 24 8.333% * 0.0531% (0.53 1.0 1.00 0.02 0.02) = 0.053% QG1 VAL 107 - HB2 PRO 68 8.333% * 0.0434% (0.43 1.0 1.00 0.02 0.02) = 0.043% HB3 LEU 31 - HB2 PRO 68 8.333% * 0.0338% (0.33 1.0 1.00 0.02 0.02) = 0.034% HG13 ILE 119 - HB2 PRO 68 8.333% * 0.0314% (0.31 1.0 1.00 0.02 0.02) = 0.031% QB ALA 20 - HB VAL 24 8.333% * 0.0137% (0.14 1.0 1.00 0.02 0.02) = 0.014% QB ALA 20 - HB2 PRO 68 8.333% * 0.0081% (0.08 1.0 1.00 0.02 0.02) = 0.008% Peak 2393 (1.07, 2.11, 32.16 ppm): 8 chemical-shift based assignments, quality = 0.994, support = 3.04, residual support = 59.4: O QG2 VAL 24 - HB VAL 24 12.500% * 99.6470% (1.00 10.0 3.05 59.58) = 99.647% kept HG LEU 63 - HB VAL 24 12.500% * 0.0979% (0.98 1.0 0.02 1.90) = 0.098% HG3 LYS+ 112 - HB VAL 24 12.500% * 0.0646% (0.65 1.0 0.02 0.02) = 0.065% QG2 VAL 24 - HB2 PRO 68 12.500% * 0.0589% (0.59 1.0 0.02 0.02) = 0.059% HG LEU 63 - HB2 PRO 68 12.500% * 0.0579% (0.58 1.0 0.02 0.02) = 0.058% HG3 LYS+ 112 - HB2 PRO 68 12.500% * 0.0382% (0.38 1.0 0.02 0.02) = 0.038% QG1 VAL 107 - HB VAL 24 12.500% * 0.0222% (0.22 1.0 0.02 0.02) = 0.022% QG1 VAL 107 - HB2 PRO 68 12.500% * 0.0132% (0.13 1.0 0.02 0.02) = 0.013% Peak 2394 (0.60, 2.11, 32.16 ppm): 14 chemical-shift based assignments, quality = 0.703, support = 1.23, residual support = 1.56: QD2 LEU 80 - HB VAL 24 7.143% * 31.1410% (0.80 1.62 3.42) = 31.141% kept QG1 VAL 83 - HB VAL 24 7.143% * 25.0942% (0.87 1.20 0.54) = 25.094% kept QD2 LEU 115 - HB VAL 24 7.143% * 15.8630% (0.76 0.86 0.38) = 15.863% kept QD1 LEU 63 - HB VAL 24 7.143% * 13.9364% (0.41 1.41 1.90) = 13.936% kept QD1 LEU 73 - HB VAL 24 7.143% * 8.9769% (0.41 0.91 0.34) = 8.977% kept QD1 LEU 104 - HB2 PRO 68 7.143% * 2.4366% (0.57 0.18 0.02) = 2.437% kept QG1 VAL 83 - HB2 PRO 68 7.143% * 1.2197% (0.51 0.10 0.02) = 1.220% kept QD1 LEU 104 - HB VAL 24 7.143% * 0.4634% (0.97 0.02 0.02) = 0.463% QD2 LEU 80 - HB2 PRO 68 7.143% * 0.2275% (0.47 0.02 0.02) = 0.227% QD2 LEU 115 - HB2 PRO 68 7.143% * 0.2171% (0.45 0.02 0.02) = 0.217% QG2 ILE 89 - HB VAL 24 7.143% * 0.1197% (0.25 0.02 0.02) = 0.120% QD1 LEU 73 - HB2 PRO 68 7.143% * 0.1168% (0.24 0.02 0.02) = 0.117% QD1 LEU 63 - HB2 PRO 68 7.143% * 0.1168% (0.24 0.02 0.02) = 0.117% QG2 ILE 89 - HB2 PRO 68 7.143% * 0.0708% (0.15 0.02 0.02) = 0.071% Peak 2395 (3.77, 2.11, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.809, support = 3.61, residual support = 56.3: O T HA VAL 24 - HB VAL 24 16.667% * 89.0301% (0.90 10.0 10.00 3.43 59.58) = 89.030% kept O HD2 PRO 68 - HB2 PRO 68 16.667% * 10.2842% (0.10 10.0 1.00 5.45 31.74) = 10.284% kept T HA VAL 24 - HB2 PRO 68 16.667% * 0.5266% (0.53 1.0 10.00 0.02 0.02) = 0.527% HA LYS+ 38 - HB VAL 24 16.667% * 0.0890% (0.90 1.0 1.00 0.02 0.02) = 0.089% HA LYS+ 38 - HB2 PRO 68 16.667% * 0.0527% (0.53 1.0 1.00 0.02 0.02) = 0.053% HD2 PRO 68 - HB VAL 24 16.667% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 2396 (2.10, 1.10, 23.10 ppm): 8 chemical-shift based assignments, quality = 0.921, support = 2.96, residual support = 58.8: O T HB VAL 24 - QG1 VAL 24 12.500% * 98.6521% (0.92 10.0 10.00 3.00 59.58) = 98.652% kept T HB2 PRO 68 - QG1 VAL 24 12.500% * 1.0592% (0.99 1.0 10.00 0.02 0.02) = 1.059% kept QB GLN 32 - QG1 VAL 24 12.500% * 0.1031% (0.97 1.0 1.00 0.02 0.02) = 0.103% HG3 GLU- 100 - QG1 VAL 24 12.500% * 0.0691% (0.65 1.0 1.00 0.02 0.02) = 0.069% HG2 PRO 58 - QG1 VAL 24 12.500% * 0.0330% (0.31 1.0 1.00 0.02 0.02) = 0.033% HG3 PRO 52 - QG1 VAL 24 12.500% * 0.0330% (0.31 1.0 1.00 0.02 0.02) = 0.033% HB2 GLU- 14 - QG1 VAL 24 12.500% * 0.0266% (0.25 1.0 1.00 0.02 0.02) = 0.027% HG2 MET 11 - QG1 VAL 24 12.500% * 0.0238% (0.22 1.0 1.00 0.02 0.02) = 0.024% Peak 2397 (8.80, 2.11, 32.16 ppm): 8 chemical-shift based assignments, quality = 0.461, support = 4.89, residual support = 22.0: O HN ASN 69 - HB2 PRO 68 12.500% * 45.0749% (0.20 10.0 5.69 23.38) = 45.075% kept HN GLU- 25 - HB VAL 24 12.500% * 33.3225% (0.53 1.0 5.67 30.17) = 33.322% kept HN ASN 28 - HB VAL 24 12.500% * 21.1337% (0.92 1.0 2.05 6.73) = 21.134% kept HN ASP- 44 - HB VAL 24 12.500% * 0.1265% (0.57 1.0 0.02 0.02) = 0.126% HN ASN 28 - HB2 PRO 68 12.500% * 0.1220% (0.55 1.0 0.02 0.02) = 0.122% HN ASN 69 - HB VAL 24 12.500% * 0.0762% (0.34 1.0 0.02 0.02) = 0.076% HN ASP- 44 - HB2 PRO 68 12.500% * 0.0748% (0.33 1.0 0.02 0.02) = 0.075% HN GLU- 25 - HB2 PRO 68 12.500% * 0.0695% (0.31 1.0 0.02 0.02) = 0.070% Peak 2398 (9.23, 2.11, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 4.1, residual support = 59.5: O HN VAL 24 - HB VAL 24 50.000% * 99.9409% (0.38 10.0 4.10 59.58) = 99.941% kept HN VAL 24 - HB2 PRO 68 50.000% * 0.0591% (0.22 1.0 0.02 0.02) = 0.059% Peak 2399 (9.23, 1.10, 23.10 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.0, residual support = 59.6: HN VAL 24 - QG1 VAL 24 100.000% *100.0000% (0.73 4.00 59.58) = 100.000% kept Peak 2400 (8.80, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.455, support = 5.42, residual support = 108.2: O HN GLU- 25 - HB2 GLU- 25 25.000% * 91.2666% (0.41 10.0 5.87 118.38) = 91.267% kept HN ASN 28 - HB2 GLU- 25 25.000% * 8.1410% (0.98 1.0 0.75 2.45) = 8.141% kept HN ASP- 44 - HB2 GLU- 25 25.000% * 0.4929% (0.45 1.0 0.10 0.02) = 0.493% HN ASN 69 - HB2 GLU- 25 25.000% * 0.0995% (0.45 1.0 0.02 0.02) = 0.100% Peak 2401 (8.80, 2.01, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.486, support = 4.96, residual support = 102.1: O HN GLU- 25 - HB3 GLU- 25 25.000% * 85.9442% (0.41 10.0 5.57 118.38) = 85.944% kept HN ASN 28 - HB3 GLU- 25 25.000% * 13.4980% (0.98 1.0 1.32 2.45) = 13.498% kept HN ASP- 44 - HB3 GLU- 25 25.000% * 0.4641% (0.45 1.0 0.10 0.02) = 0.464% HN ASN 69 - HB3 GLU- 25 25.000% * 0.0937% (0.45 1.0 0.02 0.02) = 0.094% Peak 2402 (8.14, 2.01, 28.95 ppm): 3 chemical-shift based assignments, quality = 0.401, support = 3.72, residual support = 18.2: HN THR 26 - HB3 GLU- 25 33.333% * 65.3325% (0.34 5.07 27.60) = 65.333% kept HN GLU- 114 - HB3 GLU- 25 33.333% * 22.4297% (0.38 1.58 0.86) = 22.430% kept HN LEU 71 - HB3 GLU- 25 33.333% * 12.2378% (0.76 0.42 0.12) = 12.238% kept Peak 2403 (8.06, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.643, support = 1.16, residual support = 0.377: HN SER 85 - HA GLU- 25 10.000% * 47.1672% (0.80 1.47 0.66) = 47.167% kept HN SER 85 - HA SER 82 10.000% * 16.5812% (0.26 1.60 0.22) = 16.581% kept HN GLN 32 - HA GLU- 25 10.000% * 16.4171% (1.00 0.41 0.02) = 16.417% kept HN ALA 34 - HA GLU- 25 10.000% * 12.2094% (0.41 0.74 0.14) = 12.209% kept HN ALA 34 - HA SER 82 10.000% * 3.7570% (0.13 0.71 0.15) = 3.757% kept HN LEU 80 - HA SER 82 10.000% * 2.0824% (0.10 0.52 0.17) = 2.082% kept HN CYS 53 - HA SER 82 10.000% * 1.1570% (0.05 0.58 0.02) = 1.157% kept HN GLN 32 - HA SER 82 10.000% * 0.2588% (0.32 0.02 0.02) = 0.259% HN LEU 80 - HA GLU- 25 10.000% * 0.2466% (0.31 0.02 0.02) = 0.247% HN CYS 53 - HA GLU- 25 10.000% * 0.1233% (0.15 0.02 0.02) = 0.123% Peak 2404 (8.80, 4.18, 61.45 ppm): 8 chemical-shift based assignments, quality = 0.556, support = 4.89, residual support = 87.6: O HN GLU- 25 - HA GLU- 25 12.500% * 73.4801% (0.41 10.0 5.61 118.38) = 73.480% kept HN ASN 28 - HA GLU- 25 12.500% * 25.9105% (0.98 1.0 2.96 2.45) = 25.911% kept HN ASP- 44 - HA GLU- 25 12.500% * 0.3968% (0.45 1.0 0.10 0.02) = 0.397% HN ASN 69 - HA GLU- 25 12.500% * 0.0801% (0.45 1.0 0.02 0.02) = 0.080% HN ASN 28 - HA SER 82 12.500% * 0.0568% (0.32 1.0 0.02 0.02) = 0.057% HN ASN 69 - HA SER 82 12.500% * 0.0260% (0.15 1.0 0.02 0.02) = 0.026% HN ASP- 44 - HA SER 82 12.500% * 0.0260% (0.15 1.0 0.02 0.02) = 0.026% HN GLU- 25 - HA SER 82 12.500% * 0.0238% (0.13 1.0 0.02 0.02) = 0.024% Peak 2405 (7.59, 4.18, 61.45 ppm): 14 chemical-shift based assignments, quality = 0.648, support = 1.34, residual support = 1.1: HN ALA 84 - HA GLU- 25 7.143% * 26.2516% (0.61 1.57 0.81) = 26.252% kept HN LEU 63 - HA GLU- 25 7.143% * 21.0743% (0.99 0.77 0.02) = 21.074% kept HD21 ASN 28 - HA GLU- 25 7.143% * 17.1797% (0.61 1.03 2.45) = 17.180% kept HN ALA 84 - HA SER 82 7.143% * 16.8110% (0.20 3.10 2.74) = 16.811% kept HN ILE 56 - HA GLU- 25 7.143% * 12.1228% (0.95 0.47 0.02) = 12.123% kept HN LYS+ 111 - HA GLU- 25 7.143% * 3.9252% (0.61 0.23 0.02) = 3.925% kept HE21 GLN 32 - HA GLU- 25 7.143% * 1.7332% (0.22 0.28 0.02) = 1.733% kept HZ2 TRP 87 - HA GLU- 25 7.143% * 0.2266% (0.41 0.02 0.02) = 0.227% HN LEU 63 - HA SER 82 7.143% * 0.1770% (0.32 0.02 0.02) = 0.177% HN ILE 56 - HA SER 82 7.143% * 0.1689% (0.31 0.02 0.02) = 0.169% HD21 ASN 28 - HA SER 82 7.143% * 0.1083% (0.20 0.02 0.02) = 0.108% HN LYS+ 111 - HA SER 82 7.143% * 0.1083% (0.20 0.02 0.02) = 0.108% HZ2 TRP 87 - HA SER 82 7.143% * 0.0734% (0.13 0.02 0.02) = 0.073% HE21 GLN 32 - HA SER 82 7.143% * 0.0397% (0.07 0.02 0.02) = 0.040% Peak 2406 (2.92, 4.18, 61.45 ppm): 16 chemical-shift based assignments, quality = 0.863, support = 0.524, residual support = 1.33: HB2 ASN 28 - HA GLU- 25 6.250% * 54.0038% (0.99 0.75 2.45) = 54.004% kept QE LYS+ 33 - HA GLU- 25 6.250% * 22.7402% (1.00 0.31 0.02) = 22.740% kept HB2 ASP- 86 - HA GLU- 25 6.250% * 8.3723% (0.73 0.16 0.02) = 8.372% kept HB2 ASP- 86 - HA SER 82 6.250% * 7.3512% (0.24 0.43 0.02) = 7.351% kept HB2 ASN 35 - HA GLU- 25 6.250% * 2.8362% (0.38 0.10 0.02) = 2.836% kept QE LYS+ 65 - HA GLU- 25 6.250% * 1.3412% (0.92 0.02 0.02) = 1.341% kept HB2 ASP- 78 - HA GLU- 25 6.250% * 0.8813% (0.61 0.02 0.02) = 0.881% QE LYS+ 33 - HA SER 82 6.250% * 0.4696% (0.32 0.02 0.64) = 0.470% HB2 ASN 28 - HA SER 82 6.250% * 0.4665% (0.32 0.02 0.02) = 0.467% QE LYS+ 65 - HA SER 82 6.250% * 0.4345% (0.30 0.02 0.02) = 0.434% HB2 ASP- 76 - HA GLU- 25 6.250% * 0.2875% (0.20 0.02 0.02) = 0.288% HB2 ASP- 78 - HA SER 82 6.250% * 0.2855% (0.20 0.02 0.02) = 0.285% HB2 ASN 69 - HA GLU- 25 6.250% * 0.1966% (0.14 0.02 0.02) = 0.197% HB2 ASN 35 - HA SER 82 6.250% * 0.1766% (0.12 0.02 0.10) = 0.177% HB2 ASP- 76 - HA SER 82 6.250% * 0.0931% (0.06 0.02 0.02) = 0.093% HB2 ASN 69 - HA SER 82 6.250% * 0.0637% (0.04 0.02 0.02) = 0.064% Peak 2407 (1.36, 4.18, 61.45 ppm): 32 chemical-shift based assignments, quality = 0.609, support = 0.942, residual support = 0.718: QB ALA 84 - HA GLU- 25 3.125% * 38.7308% (0.99 1.24 0.81) = 38.731% kept QB ALA 84 - HA SER 82 3.125% * 13.0831% (0.32 1.29 2.74) = 13.083% kept HB2 LYS+ 112 - HA GLU- 25 3.125% * 11.4345% (0.53 0.69 0.15) = 11.435% kept HB2 LEU 63 - HA GLU- 25 3.125% * 10.5906% (0.61 0.55 0.02) = 10.591% kept HB2 LEU 31 - HA GLU- 25 3.125% * 10.3074% (0.34 0.96 0.12) = 10.307% kept HG3 LYS+ 33 - HA GLU- 25 3.125% * 5.7105% (0.28 0.65 0.02) = 5.711% kept HG2 LYS+ 111 - HA GLU- 25 3.125% * 2.0551% (0.28 0.23 0.02) = 2.055% kept HG3 LYS+ 33 - HA SER 82 3.125% * 1.9095% (0.09 0.67 0.64) = 1.910% kept HB3 PRO 93 - HA GLU- 25 3.125% * 0.6281% (1.00 0.02 0.02) = 0.628% HG LEU 98 - HA GLU- 25 3.125% * 0.5955% (0.95 0.02 0.02) = 0.595% QB ALA 124 - HA GLU- 25 3.125% * 0.5460% (0.87 0.02 0.02) = 0.546% HB3 ASP- 44 - HA GLU- 25 3.125% * 0.4571% (0.73 0.02 0.02) = 0.457% HB VAL 42 - HA SER 82 3.125% * 0.4250% (0.11 0.12 0.02) = 0.425% HG3 LYS+ 106 - HA GLU- 25 3.125% * 0.4072% (0.65 0.02 0.02) = 0.407% HG3 LYS+ 65 - HA SER 82 3.125% * 0.3578% (0.11 0.10 0.02) = 0.358% HB3 LEU 80 - HA GLU- 25 3.125% * 0.3064% (0.49 0.02 0.02) = 0.306% HG3 LYS+ 102 - HA GLU- 25 3.125% * 0.2822% (0.45 0.02 0.02) = 0.282% HB3 LEU 73 - HA GLU- 25 3.125% * 0.2588% (0.41 0.02 0.02) = 0.259% HG3 LYS+ 65 - HA GLU- 25 3.125% * 0.2147% (0.34 0.02 0.02) = 0.215% HB VAL 42 - HA GLU- 25 3.125% * 0.2147% (0.34 0.02 0.02) = 0.215% HB3 PRO 93 - HA SER 82 3.125% * 0.2035% (0.32 0.02 0.02) = 0.203% HG LEU 98 - HA SER 82 3.125% * 0.1929% (0.31 0.02 0.02) = 0.193% QB ALA 124 - HA SER 82 3.125% * 0.1769% (0.28 0.02 0.02) = 0.177% HB3 ASP- 44 - HA SER 82 3.125% * 0.1481% (0.24 0.02 0.02) = 0.148% HG3 LYS+ 106 - HA SER 82 3.125% * 0.1319% (0.21 0.02 0.02) = 0.132% HB2 LEU 63 - HA SER 82 3.125% * 0.1237% (0.20 0.02 0.02) = 0.124% HB2 LYS+ 112 - HA SER 82 3.125% * 0.1073% (0.17 0.02 0.02) = 0.107% HB3 LEU 80 - HA SER 82 3.125% * 0.0993% (0.16 0.02 0.17) = 0.099% HG3 LYS+ 102 - HA SER 82 3.125% * 0.0914% (0.15 0.02 0.02) = 0.091% HB3 LEU 73 - HA SER 82 3.125% * 0.0838% (0.13 0.02 0.02) = 0.084% HB2 LEU 31 - HA SER 82 3.125% * 0.0696% (0.11 0.02 0.02) = 0.070% HG2 LYS+ 111 - HA SER 82 3.125% * 0.0567% (0.09 0.02 0.02) = 0.057% Peak 2408 (1.04, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.442, support = 0.35, residual support = 0.353: HG3 LYS+ 112 - HA GLU- 25 10.000% * 39.2090% (0.61 0.33 0.15) = 39.209% kept QG2 VAL 108 - HA SER 82 10.000% * 31.5225% (0.30 0.53 0.92) = 31.523% kept HG LEU 63 - HA GLU- 25 10.000% * 14.4382% (0.22 0.33 0.02) = 14.438% kept QD1 ILE 119 - HA SER 82 10.000% * 3.9801% (0.16 0.13 0.02) = 3.980% kept QG2 VAL 108 - HA GLU- 25 10.000% * 3.6574% (0.92 0.02 0.02) = 3.657% kept HB2 LEU 104 - HA GLU- 25 10.000% * 3.1725% (0.80 0.02 0.02) = 3.172% kept QD1 ILE 119 - HA GLU- 25 10.000% * 1.9285% (0.49 0.02 0.02) = 1.928% kept HB2 LEU 104 - HA SER 82 10.000% * 1.0277% (0.26 0.02 0.02) = 1.028% kept HG3 LYS+ 112 - HA SER 82 10.000% * 0.7784% (0.20 0.02 0.02) = 0.778% HG LEU 63 - HA SER 82 10.000% * 0.2857% (0.07 0.02 0.02) = 0.286% Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2409 (2.22, 4.15, 66.74 ppm): 9 chemical-shift based assignments, quality = 0.36, support = 3.16, residual support = 21.9: HB2 GLU- 25 - HA THR 26 11.111% * 79.2002% (0.31 3.93 27.60) = 79.200% kept HB2 GLU- 29 - HA THR 26 11.111% * 7.5693% (0.22 0.52 0.02) = 7.569% kept HG2 GLU- 100 - HA THR 26 11.111% * 5.1345% (0.95 0.08 0.02) = 5.134% kept HB2 ASP- 105 - HA THR 26 11.111% * 4.1746% (0.69 0.09 0.02) = 4.175% kept HB2 MET 96 - HA THR 26 11.111% * 1.1722% (0.90 0.02 0.02) = 1.172% kept HB3 ASP- 76 - HA THR 26 11.111% * 1.1722% (0.90 0.02 0.02) = 1.172% kept HB VAL 70 - HA THR 26 11.111% * 0.6362% (0.49 0.02 0.02) = 0.636% QG GLN 17 - HA THR 26 11.111% * 0.5374% (0.41 0.02 0.02) = 0.537% HG3 MET 92 - HA THR 26 11.111% * 0.4034% (0.31 0.02 0.02) = 0.403% Peak 2410 (8.14, 4.15, 66.74 ppm): 3 chemical-shift based assignments, quality = 0.373, support = 4.57, residual support = 27.1: O HN THR 26 - HA THR 26 33.333% * 89.7101% (0.34 10.0 5.01 30.22) = 89.710% kept HN LEU 71 - HA THR 26 33.333% * 7.2650% (0.76 1.0 0.72 0.02) = 7.265% kept HN GLU- 114 - HA THR 26 33.333% * 3.0250% (0.38 1.0 0.61 0.02) = 3.025% kept Peak 2411 (8.32, 4.15, 66.74 ppm): 6 chemical-shift based assignments, quality = 0.656, support = 0.905, residual support = 1.43: HN GLN 30 - HA THR 26 16.667% * 61.8057% (0.69 1.14 2.24) = 61.806% kept HN ASP- 86 - HA THR 26 16.667% * 30.4139% (0.61 0.63 0.13) = 30.414% kept HN GLU- 29 - HA THR 26 16.667% * 3.4962% (0.22 0.20 0.02) = 3.496% kept HN GLU- 14 - HA THR 26 16.667% * 1.5483% (0.98 0.02 0.02) = 1.548% kept HE1 HIS 122 - HA THR 26 16.667% * 1.4166% (0.90 0.02 0.02) = 1.417% kept HN LYS+ 99 - HA THR 26 16.667% * 1.3193% (0.84 0.02 0.02) = 1.319% kept Peak 2412 (7.36, 4.23, 69.37 ppm): 6 chemical-shift based assignments, quality = 0.588, support = 1.16, residual support = 3.93: HN THR 23 - HB THR 26 16.667% * 57.4709% (0.38 1.84 6.82) = 57.471% kept HD2 HIS 22 - HB THR 26 16.667% * 21.4192% (0.99 0.26 0.02) = 21.419% kept HN LEU 67 - HB THR 26 16.667% * 17.7492% (0.76 0.28 0.02) = 17.749% kept HD1 TRP 49 - HB THR 26 16.667% * 1.6497% (0.99 0.02 0.02) = 1.650% kept HD21 ASN 35 - HB THR 26 16.667% * 1.1433% (0.69 0.02 0.02) = 1.143% kept QE PHE 95 - HB THR 26 16.667% * 0.5678% (0.34 0.02 0.02) = 0.568% Peak 2413 (7.74, 4.23, 69.37 ppm): 8 chemical-shift based assignments, quality = 0.827, support = 4.11, residual support = 18.3: HN TRP 27 - HB THR 26 12.500% * 92.6925% (0.84 4.42 19.72) = 92.692% kept HN THR 39 - HB THR 26 12.500% * 5.9324% (0.90 0.26 0.02) = 5.932% kept HD1 TRP 87 - HB THR 26 12.500% * 0.4360% (0.87 0.02 0.02) = 0.436% HN ALA 91 - HB THR 26 12.500% * 0.2447% (0.49 0.02 0.02) = 0.245% HN GLU- 36 - HB THR 26 12.500% * 0.2447% (0.49 0.02 0.02) = 0.245% HN ALA 61 - HB THR 26 12.500% * 0.2066% (0.41 0.02 0.02) = 0.207% HN LYS+ 102 - HB THR 26 12.500% * 0.1551% (0.31 0.02 0.02) = 0.155% HE3 TRP 87 - HB THR 26 12.500% * 0.0880% (0.18 0.02 0.02) = 0.088% Peak 2414 (8.13, 4.23, 69.37 ppm): 2 chemical-shift based assignments, quality = 0.8, support = 4.49, residual support = 30.2: O HN THR 26 - HB THR 26 50.000% * 99.9615% (0.80 10.0 4.49 30.22) = 99.961% kept HN LEU 71 - HB THR 26 50.000% * 0.0385% (0.31 1.0 0.02 0.02) = 0.039% Peak 2415 (4.62, 1.50, 23.02 ppm): 4 chemical-shift based assignments, quality = 0.649, support = 0.458, residual support = 0.523: HA ALA 20 - QG2 THR 26 25.000% * 67.7932% (0.87 0.35 0.15) = 67.793% kept HA CYS 21 - QG2 THR 26 25.000% * 29.4998% (0.18 0.75 1.43) = 29.500% kept HA LYS+ 102 - QG2 THR 26 25.000% * 2.0138% (0.45 0.02 0.02) = 2.014% kept HA LEU 71 - QG2 THR 26 25.000% * 0.6931% (0.15 0.02 0.02) = 0.693% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2416 (2.07, 1.50, 23.02 ppm): 8 chemical-shift based assignments, quality = 0.772, support = 0.02, residual support = 0.02: HG2 MET 11 - QG2 THR 26 12.500% * 19.2160% (0.95 0.02 0.02) = 19.216% kept HB2 GLU- 14 - QG2 THR 26 12.500% * 18.7520% (0.92 0.02 0.02) = 18.752% kept HG2 PRO 58 - QG2 THR 26 12.500% * 17.6208% (0.87 0.02 0.02) = 17.621% kept HG3 PRO 52 - QG2 THR 26 12.500% * 17.6208% (0.87 0.02 0.02) = 17.621% kept HB2 PRO 93 - QG2 THR 26 12.500% * 12.3210% (0.61 0.02 0.02) = 12.321% kept HB2 ARG+ 54 - QG2 THR 26 12.500% * 6.2698% (0.31 0.02 0.02) = 6.270% kept HB VAL 108 - QG2 THR 26 12.500% * 5.0653% (0.25 0.02 0.02) = 5.065% kept HB2 PRO 68 - QG2 THR 26 12.500% * 3.1343% (0.15 0.02 0.02) = 3.134% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2417 (2.73, 1.50, 23.02 ppm): 4 chemical-shift based assignments, quality = 0.977, support = 0.564, residual support = 2.17: T HG2 GLN 30 - QG2 THR 26 25.000% * 95.6301% (0.99 10.00 0.58 2.24) = 95.630% kept HB3 ASN 28 - QG2 THR 26 25.000% * 3.0330% (0.97 1.00 0.19 0.69) = 3.033% kept QE LYS+ 121 - QG2 THR 26 25.000% * 0.9098% (0.61 1.00 0.09 0.02) = 0.910% HB3 HIS 122 - QG2 THR 26 25.000% * 0.4271% (0.28 1.00 0.09 0.02) = 0.427% Peak 2419 (0.58, 2.99, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.813, support = 2.59, residual support = 4.36: QD1 LEU 104 - HB3 TRP 27 14.286% * 22.4796% (0.57 4.16 3.29) = 22.480% kept QD2 LEU 115 - HB3 TRP 27 14.286% * 20.5739% (0.84 2.58 6.24) = 20.574% kept QD2 LEU 80 - HB3 TRP 27 14.286% * 19.3505% (0.80 2.53 4.52) = 19.350% kept QD1 LEU 63 - HB3 TRP 27 14.286% * 19.2515% (1.00 2.02 4.46) = 19.252% kept QD1 LEU 73 - HB3 TRP 27 14.286% * 14.5128% (1.00 1.52 3.00) = 14.513% kept QD2 LEU 63 - HB3 TRP 27 14.286% * 3.7983% (0.57 0.70 4.46) = 3.798% kept QG1 VAL 83 - HB3 TRP 27 14.286% * 0.0334% (0.18 0.02 0.74) = 0.033% Peak 2420 (3.78, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.884, support = 2.41, residual support = 10.1: T HA LYS+ 38 - HB3 TRP 27 25.000% * 56.0683% (0.98 10.00 2.11 4.89) = 56.068% kept T HA VAL 24 - HB3 TRP 27 25.000% * 43.7146% (0.76 10.00 2.81 16.83) = 43.715% kept HA VAL 83 - HB3 TRP 27 25.000% * 0.1289% (0.14 1.00 0.33 0.74) = 0.129% T HA GLU- 100 - HB3 TRP 27 25.000% * 0.0883% (0.15 10.00 0.02 0.02) = 0.088% Peak 2421 (3.77, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.89, support = 2.71, residual support = 11.9: HA VAL 24 - HB2 TRP 27 25.000% * 59.5945% (0.97 3.00 16.83) = 59.594% kept HA LYS+ 38 - HB2 TRP 27 25.000% * 38.8576% (0.80 2.36 4.89) = 38.858% kept HD2 PRO 68 - HB2 TRP 27 25.000% * 1.4923% (0.25 0.29 0.02) = 1.492% kept HA ALA 61 - HB2 TRP 27 25.000% * 0.0557% (0.14 0.02 0.02) = 0.056% Peak 2422 (0.59, 3.56, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.918, support = 2.3, residual support = 4.51: QD2 LEU 115 - HB2 TRP 27 14.286% * 24.8860% (0.99 2.66 6.24) = 24.886% kept QD2 LEU 80 - HB2 TRP 27 14.286% * 24.0267% (0.98 2.60 4.52) = 24.027% kept QD1 LEU 104 - HB2 TRP 27 14.286% * 18.5190% (0.84 2.35 3.29) = 18.519% kept QD1 LEU 63 - HB2 TRP 27 14.286% * 17.7746% (0.90 2.10 4.46) = 17.775% kept QD1 LEU 73 - HB2 TRP 27 14.286% * 12.8980% (0.90 1.52 3.00) = 12.898% kept QD2 LEU 63 - HB2 TRP 27 14.286% * 1.8250% (0.31 0.63 4.46) = 1.825% kept QG1 VAL 83 - HB2 TRP 27 14.286% * 0.0709% (0.38 0.02 0.74) = 0.071% Peak 2423 (0.01, 4.13, 56.27 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 2.83, residual support = 12.8: QD1 LEU 31 - HA ASN 28 100.000% *100.0000% (0.76 2.83 12.82) = 100.000% kept Peak 2424 (4.03, 2.16, 36.74 ppm): 8 chemical-shift based assignments, quality = 0.227, support = 3.51, residual support = 72.2: O T HA GLU- 29 - HG3 GLU- 29 12.500% * 96.0794% (0.22 10.0 10.00 3.65 75.13) = 96.079% kept T HA LYS+ 33 - HG3 GLU- 29 12.500% * 1.4721% (0.34 1.0 10.00 0.02 0.02) = 1.472% kept HA VAL 70 - HG3 GLU- 29 12.500% * 1.3045% (0.65 1.0 1.00 0.09 0.02) = 1.304% kept HB2 SER 37 - HG3 GLU- 29 12.500% * 0.4165% (0.97 1.0 1.00 0.02 0.02) = 0.416% HA1 GLY 16 - HG3 GLU- 29 12.500% * 0.2964% (0.69 1.0 1.00 0.02 0.02) = 0.296% HA GLN 116 - HG3 GLU- 29 12.500% * 0.2792% (0.65 1.0 1.00 0.02 0.02) = 0.279% HA VAL 18 - HG3 GLU- 29 12.500% * 0.0854% (0.20 1.0 1.00 0.02 0.02) = 0.085% HB2 SER 82 - HG3 GLU- 29 12.500% * 0.0666% (0.15 1.0 1.00 0.02 0.02) = 0.067% Peak 2425 (7.19, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 3.63, residual support = 92.4: O HD1 TRP 27 - HB2 TRP 27 25.000% * 98.2482% (0.98 10.0 3.69 94.03) = 98.248% kept HE21 GLN 30 - HB2 TRP 27 25.000% * 1.5769% (0.92 1.0 0.34 0.02) = 1.577% kept QD PHE 59 - HB2 TRP 27 25.000% * 0.0982% (0.98 1.0 0.02 0.02) = 0.098% HH2 TRP 49 - HB2 TRP 27 25.000% * 0.0766% (0.76 1.0 0.02 0.02) = 0.077% Peak 2426 (7.74, 3.56, 30.32 ppm): 8 chemical-shift based assignments, quality = 0.771, support = 4.9, residual support = 87.0: O HN TRP 27 - HB2 TRP 27 12.500% * 92.3690% (0.76 10.0 5.25 94.03) = 92.369% kept HN THR 39 - HB2 TRP 27 12.500% * 4.4954% (0.95 1.0 0.79 0.02) = 4.495% kept HD1 TRP 87 - HB2 TRP 27 12.500% * 2.4536% (0.92 1.0 0.44 5.45) = 2.454% kept HN GLU- 36 - HB2 TRP 27 12.500% * 0.5294% (0.57 1.0 0.15 0.02) = 0.529% HN ALA 91 - HB2 TRP 27 12.500% * 0.0497% (0.41 1.0 0.02 0.02) = 0.050% HN LYS+ 102 - HB2 TRP 27 12.500% * 0.0454% (0.38 1.0 0.02 0.02) = 0.045% HN ALA 61 - HB2 TRP 27 12.500% * 0.0412% (0.34 1.0 0.02 0.02) = 0.041% HE3 TRP 87 - HB2 TRP 27 12.500% * 0.0164% (0.14 1.0 0.02 5.45) = 0.016% Peak 2427 (8.81, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.863, support = 4.88, residual support = 35.0: HN ASN 28 - HB2 TRP 27 25.000% * 87.3350% (0.92 5.37 39.99) = 87.335% kept HN GLU- 25 - HB2 TRP 27 25.000% * 6.5525% (0.15 2.41 1.57) = 6.553% kept HN ASN 69 - HB2 TRP 27 25.000% * 5.8071% (0.80 0.41 0.02) = 5.807% kept HN ASP- 44 - HB2 TRP 27 25.000% * 0.3053% (0.18 0.10 0.02) = 0.305% Peak 2428 (7.33, 2.99, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.776, support = 3.98, residual support = 83.2: O HE3 TRP 27 - HB3 TRP 27 14.286% * 88.4685% (0.76 10.0 4.29 94.03) = 88.469% kept HN THR 23 - HB3 TRP 27 14.286% * 10.1877% (0.98 1.0 1.80 0.62) = 10.188% kept HN LEU 67 - HB3 TRP 27 14.286% * 0.7056% (0.69 1.0 0.18 0.02) = 0.706% QE PHE 95 - HB3 TRP 27 14.286% * 0.4761% (0.99 1.0 0.08 0.02) = 0.476% QD PHE 55 - HB3 TRP 27 14.286% * 0.0967% (0.84 1.0 0.02 0.02) = 0.097% HD1 TRP 49 - HB3 TRP 27 14.286% * 0.0395% (0.34 1.0 0.02 0.02) = 0.039% HD2 HIS 22 - HB3 TRP 27 14.286% * 0.0258% (0.22 1.0 0.02 0.02) = 0.026% Peak 2429 (7.19, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 3.96, residual support = 92.8: O HD1 TRP 27 - HB3 TRP 27 25.000% * 98.7240% (0.98 10.0 4.01 94.03) = 98.724% kept HE21 GLN 30 - HB3 TRP 27 25.000% * 1.1003% (0.92 1.0 0.24 0.02) = 1.100% kept QD PHE 59 - HB3 TRP 27 25.000% * 0.0987% (0.98 1.0 0.02 0.02) = 0.099% HH2 TRP 49 - HB3 TRP 27 25.000% * 0.0770% (0.76 1.0 0.02 0.02) = 0.077% Peak 2430 (7.74, 2.99, 30.32 ppm): 8 chemical-shift based assignments, quality = 0.777, support = 4.92, residual support = 86.2: O HN TRP 27 - HB3 TRP 27 12.500% * 91.5252% (0.76 10.0 5.29 94.03) = 91.525% kept HN THR 39 - HB3 TRP 27 12.500% * 6.3987% (0.95 1.0 1.13 0.02) = 6.399% kept HD1 TRP 87 - HB3 TRP 27 12.500% * 1.8571% (0.92 1.0 0.34 5.45) = 1.857% kept HN GLU- 36 - HB3 TRP 27 12.500% * 0.0678% (0.57 1.0 0.02 0.02) = 0.068% HN ALA 91 - HB3 TRP 27 12.500% * 0.0492% (0.41 1.0 0.02 0.02) = 0.049% HN LYS+ 102 - HB3 TRP 27 12.500% * 0.0449% (0.38 1.0 0.02 0.02) = 0.045% HN ALA 61 - HB3 TRP 27 12.500% * 0.0409% (0.34 1.0 0.02 0.02) = 0.041% HE3 TRP 87 - HB3 TRP 27 12.500% * 0.0162% (0.14 1.0 0.02 5.45) = 0.016% Peak 2431 (8.82, 2.99, 30.32 ppm): 2 chemical-shift based assignments, quality = 0.681, support = 5.18, residual support = 36.0: HN ASN 28 - HB3 TRP 27 50.000% * 90.0333% (0.65 5.71 39.99) = 90.033% kept HN ASN 69 - HB3 TRP 27 50.000% * 9.9667% (0.99 0.41 0.02) = 9.967% kept Peak 2432 (7.88, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.499, support = 2.69, residual support = 8.09: HN LEU 31 - HA ASN 28 20.000% * 60.8150% (0.22 4.08 12.82) = 60.815% kept HN LYS+ 38 - HA ASN 28 20.000% * 37.0764% (0.98 0.56 0.80) = 37.076% kept HN SER 37 - HA ASN 28 20.000% * 0.9240% (0.18 0.08 0.02) = 0.924% HN ARG+ 54 - HA ASN 28 20.000% * 0.8123% (0.61 0.02 0.02) = 0.812% HN ASP- 62 - HA ASN 28 20.000% * 0.3723% (0.28 0.02 0.02) = 0.372% Peak 2433 (8.34, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.581, support = 2.47, residual support = 3.43: HN GLN 30 - HA ASN 28 20.000% * 35.9740% (0.18 5.62 8.81) = 35.974% kept HE1 HIS 122 - HA ASN 28 20.000% * 25.6249% (0.87 0.81 0.58) = 25.625% kept HN GLU- 14 - HA ASN 28 20.000% * 20.9564% (0.73 0.79 0.45) = 20.956% kept HN LYS+ 99 - HA ASN 28 20.000% * 14.9593% (0.92 0.44 0.11) = 14.959% kept HN ASN 35 - HA ASN 28 20.000% * 2.4853% (0.22 0.31 0.14) = 2.485% kept Peak 2434 (8.82, 2.93, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.656, support = 5.67, residual support = 79.9: O HN ASN 28 - HB2 ASN 28 25.000% * 97.2546% (0.65 10.0 5.82 82.15) = 97.255% kept HN ASN 69 - HB2 ASN 28 25.000% * 2.6688% (0.99 1.0 0.36 0.02) = 2.669% kept HN ASN 69 - HB2 ASN 35 25.000% * 0.0464% (0.31 1.0 0.02 0.02) = 0.046% HN ASN 28 - HB2 ASN 35 25.000% * 0.0303% (0.20 1.0 0.02 0.14) = 0.030% Peak 2435 (6.96, 2.73, 38.30 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.09, residual support = 82.1: O HD22 ASN 28 - HB3 ASN 28 50.000% * 99.9746% (0.98 10.0 3.09 82.15) = 99.975% kept QE PHE 72 - HB3 ASN 28 50.000% * 0.0254% (0.25 1.0 0.02 0.02) = 0.025% Peak 2436 (7.62, 2.73, 38.30 ppm): 5 chemical-shift based assignments, quality = 0.868, support = 3.34, residual support = 81.0: O HD21 ASN 28 - HB3 ASN 28 20.000% * 98.5345% (0.87 10.0 3.39 82.15) = 98.535% kept HZ2 TRP 87 - HB3 ASN 28 20.000% * 1.3392% (0.98 1.0 0.24 0.30) = 1.339% kept QE PHE 60 - HB3 ASN 28 20.000% * 0.0780% (0.69 1.0 0.02 0.02) = 0.078% HN LEU 63 - HB3 ASN 28 20.000% * 0.0283% (0.25 1.0 0.02 2.83) = 0.028% HN ILE 56 - HB3 ASN 28 20.000% * 0.0199% (0.18 1.0 0.02 0.10) = 0.020% Peak 2437 (8.31, 2.73, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.72, support = 3.46, residual support = 10.1: HN GLN 30 - HB3 ASN 28 16.667% * 41.8276% (0.92 3.72 8.81) = 41.828% kept HN GLU- 29 - HB3 ASN 28 16.667% * 30.0542% (0.45 5.50 21.03) = 30.054% kept HN GLU- 14 - HB3 ASN 28 16.667% * 9.2773% (0.80 0.95 0.45) = 9.277% kept HE1 HIS 122 - HB3 ASN 28 16.667% * 8.2345% (0.65 1.04 0.58) = 8.234% kept HN LYS+ 99 - HB3 ASN 28 16.667% * 6.7116% (0.57 0.97 0.11) = 6.712% kept HN ASP- 86 - HB3 ASN 28 16.667% * 3.8948% (0.87 0.37 0.02) = 3.895% kept Peak 2438 (8.81, 2.73, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 5.72, residual support = 80.9: O HN ASN 28 - HB3 ASN 28 25.000% * 98.4356% (0.92 10.0 5.81 82.15) = 98.436% kept HN ASN 69 - HB3 ASN 28 25.000% * 1.5293% (0.80 1.0 0.36 0.02) = 1.529% kept HN ASP- 44 - HB3 ASN 28 25.000% * 0.0187% (0.18 1.0 0.02 0.02) = 0.019% HN GLU- 25 - HB3 ASN 28 25.000% * 0.0165% (0.15 1.0 0.02 2.45) = 0.016% Peak 2439 (8.33, 2.93, 38.30 ppm): 10 chemical-shift based assignments, quality = 0.721, support = 1.95, residual support = 3.65: HN GLN 30 - HB2 ASN 28 10.000% * 38.5785% (0.38 3.84 8.81) = 38.579% kept HE1 HIS 122 - HB2 ASN 28 10.000% * 24.8722% (1.00 0.93 0.58) = 24.872% kept HN GLU- 14 - HB2 ASN 28 10.000% * 20.4002% (0.95 0.81 0.45) = 20.400% kept HN LYS+ 99 - HB2 ASN 28 10.000% * 12.9824% (1.00 0.49 0.11) = 12.982% kept HN ASP- 86 - HB2 ASN 28 10.000% * 1.8684% (0.31 0.23 0.02) = 1.868% kept HN ASP- 86 - HB2 ASN 35 10.000% * 0.7463% (0.10 0.29 0.02) = 0.746% HN LYS+ 99 - HB2 ASN 35 10.000% * 0.1661% (0.31 0.02 0.02) = 0.166% HE1 HIS 122 - HB2 ASN 35 10.000% * 0.1661% (0.31 0.02 0.02) = 0.166% HN GLU- 14 - HB2 ASN 35 10.000% * 0.1575% (0.29 0.02 0.02) = 0.157% HN GLN 30 - HB2 ASN 35 10.000% * 0.0625% (0.12 0.02 0.02) = 0.062% Peak 2440 (7.62, 2.93, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.612, support = 3.38, residual support = 79.0: O HD21 ASN 28 - HB2 ASN 28 16.667% * 96.1485% (0.61 10.0 3.49 82.15) = 96.148% kept HZ2 TRP 87 - HB2 ASN 28 16.667% * 3.5903% (0.80 1.0 0.57 0.30) = 3.590% kept QE PHE 60 - HB2 ASN 28 16.667% * 0.1463% (0.92 1.0 0.02 0.02) = 0.146% QE PHE 60 - HB2 ASN 35 16.667% * 0.0455% (0.29 1.0 0.02 0.02) = 0.046% HZ2 TRP 87 - HB2 ASN 35 16.667% * 0.0395% (0.25 1.0 0.02 0.27) = 0.039% HD21 ASN 28 - HB2 ASN 35 16.667% * 0.0299% (0.19 1.0 0.02 0.14) = 0.030% Peak 2441 (8.33, 4.00, 59.66 ppm): 15 chemical-shift based assignments, quality = 0.524, support = 4.76, residual support = 21.3: O HN GLN 30 - HA GLU- 29 6.667% * 88.1256% (0.49 10.0 5.36 24.18) = 88.126% kept HE1 HIS 122 - HA GLU- 29 6.667% * 4.2268% (0.99 1.0 0.47 0.02) = 4.227% kept HN GLU- 14 - HA GLU- 29 6.667% * 3.1310% (0.99 1.0 0.35 0.02) = 3.131% kept HN LYS+ 99 - HA GLU- 29 6.667% * 2.3980% (0.96 1.0 0.27 0.02) = 2.398% kept HN ASP- 86 - HA GLU- 29 6.667% * 0.9666% (0.41 1.0 0.26 0.24) = 0.967% HN GLN 30 - HA GLN 32 6.667% * 0.3858% (0.11 1.0 0.39 0.70) = 0.386% HN ASP- 86 - HA GLN 32 6.667% * 0.3846% (0.09 1.0 0.46 0.02) = 0.385% HN ASP- 86 - HA LYS+ 33 6.667% * 0.0916% (0.11 1.0 0.09 0.02) = 0.092% HE1 HIS 122 - HA LYS+ 33 6.667% * 0.0492% (0.27 1.0 0.02 0.02) = 0.049% HN GLU- 14 - HA LYS+ 33 6.667% * 0.0492% (0.27 1.0 0.02 0.02) = 0.049% HN LYS+ 99 - HA LYS+ 33 6.667% * 0.0479% (0.26 1.0 0.02 0.02) = 0.048% HE1 HIS 122 - HA GLN 32 6.667% * 0.0402% (0.22 1.0 0.02 0.02) = 0.040% HN GLU- 14 - HA GLN 32 6.667% * 0.0402% (0.22 1.0 0.02 0.02) = 0.040% HN LYS+ 99 - HA GLN 32 6.667% * 0.0391% (0.22 1.0 0.02 0.02) = 0.039% HN GLN 30 - HA LYS+ 33 6.667% * 0.0242% (0.13 1.0 0.02 0.02) = 0.024% Peak 2442 (8.31, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.604, support = 5.02, residual support = 51.9: O HN GLU- 29 - HB2 GLU- 29 16.667% * 57.1888% (0.41 10.0 4.94 75.13) = 57.189% kept HN GLN 30 - HB2 GLU- 29 16.667% * 36.8432% (0.90 1.0 5.91 24.18) = 36.843% kept HE1 HIS 122 - HB2 GLU- 29 16.667% * 2.0128% (0.69 1.0 0.42 0.02) = 2.013% kept HN GLU- 14 - HB2 GLU- 29 16.667% * 1.7324% (0.84 1.0 0.30 0.02) = 1.732% kept HN ASP- 86 - HB2 GLU- 29 16.667% * 1.2773% (0.84 1.0 0.22 0.24) = 1.277% kept HN LYS+ 99 - HB2 GLU- 29 16.667% * 0.9455% (0.61 1.0 0.22 0.02) = 0.946% Peak 2443 (8.31, 2.15, 30.32 ppm): 12 chemical-shift based assignments, quality = 0.591, support = 4.63, residual support = 53.0: O HN GLU- 29 - HB3 GLU- 29 8.333% * 59.5626% (0.41 10.0 4.76 75.13) = 59.563% kept HN GLN 30 - HB3 GLU- 29 8.333% * 34.0300% (0.90 1.0 5.24 24.18) = 34.030% kept HE1 HIS 122 - HB3 GLU- 29 8.333% * 2.0963% (0.69 1.0 0.42 0.02) = 2.096% kept HN GLU- 14 - HB3 GLU- 29 8.333% * 1.8043% (0.84 1.0 0.30 0.02) = 1.804% kept HN ASP- 86 - HB3 GLU- 29 8.333% * 1.3303% (0.84 1.0 0.22 0.24) = 1.330% kept HN LYS+ 99 - HB3 GLU- 29 8.333% * 0.9848% (0.61 1.0 0.22 0.02) = 0.985% HN GLN 30 - QB GLU- 36 8.333% * 0.0403% (0.28 1.0 0.02 0.02) = 0.040% HN GLU- 14 - QB GLU- 36 8.333% * 0.0375% (0.26 1.0 0.02 0.02) = 0.037% HN ASP- 86 - QB GLU- 36 8.333% * 0.0375% (0.26 1.0 0.02 0.02) = 0.037% HE1 HIS 122 - QB GLU- 36 8.333% * 0.0308% (0.21 1.0 0.02 0.02) = 0.031% HN LYS+ 99 - QB GLU- 36 8.333% * 0.0272% (0.19 1.0 0.02 0.02) = 0.027% HN GLU- 29 - QB GLU- 36 8.333% * 0.0185% (0.13 1.0 0.02 0.10) = 0.018% Peak 2444 (2.44, 2.15, 30.32 ppm): 16 chemical-shift based assignments, quality = 0.946, support = 4.1, residual support = 73.5: O T HG2 GLU- 29 - HB3 GLU- 29 6.250% * 93.9924% (0.99 10.0 10.00 4.20 75.13) = 93.992% kept O T HG2 GLU- 36 - QB GLU- 36 6.250% * 3.9760% (0.04 10.0 10.00 3.97 72.28) = 3.976% kept HB3 ASP- 86 - HB3 GLU- 29 6.250% * 1.2979% (0.99 1.0 1.00 0.28 0.24) = 1.298% kept T HG2 GLU- 29 - QB GLU- 36 6.250% * 0.2912% (0.31 1.0 10.00 0.02 0.10) = 0.291% T HG2 GLU- 36 - HB3 GLU- 29 6.250% * 0.1283% (0.14 1.0 10.00 0.02 0.10) = 0.128% HB3 ASP- 62 - HB3 GLU- 29 6.250% * 0.0651% (0.69 1.0 1.00 0.02 0.02) = 0.065% HB3 PHE 45 - HB3 GLU- 29 6.250% * 0.0537% (0.57 1.0 1.00 0.02 0.02) = 0.054% QE LYS+ 112 - HB3 GLU- 29 6.250% * 0.0537% (0.57 1.0 1.00 0.02 0.02) = 0.054% HB3 ASP- 86 - QB GLU- 36 6.250% * 0.0291% (0.31 1.0 1.00 0.02 0.02) = 0.029% HG3 MET 96 - HB3 GLU- 29 6.250% * 0.0264% (0.28 1.0 1.00 0.02 0.02) = 0.026% HB3 ASP- 62 - QB GLU- 36 6.250% * 0.0202% (0.21 1.0 1.00 0.02 0.02) = 0.020% HB VAL 107 - HB3 GLU- 29 6.250% * 0.0188% (0.20 1.0 1.00 0.02 0.02) = 0.019% HB3 PHE 45 - QB GLU- 36 6.250% * 0.0166% (0.18 1.0 1.00 0.02 0.02) = 0.017% QE LYS+ 112 - QB GLU- 36 6.250% * 0.0166% (0.18 1.0 1.00 0.02 0.02) = 0.017% HG3 MET 96 - QB GLU- 36 6.250% * 0.0082% (0.09 1.0 1.00 0.02 0.02) = 0.008% HB VAL 107 - QB GLU- 36 6.250% * 0.0058% (0.06 1.0 1.00 0.02 0.02) = 0.006% Peak 2445 (1.62, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.925, support = 0.602, residual support = 2.04: HB3 LEU 123 - HA GLN 30 16.667% * 73.4663% (0.95 0.75 2.77) = 73.466% kept QD LYS+ 33 - HA GLN 30 16.667% * 22.1236% (0.95 0.23 0.02) = 22.124% kept HD3 LYS+ 111 - HA GLN 30 16.667% * 1.5039% (0.73 0.02 0.02) = 1.504% kept QB ALA 57 - HA GLN 30 16.667% * 1.4226% (0.69 0.02 0.02) = 1.423% kept HD2 LYS+ 74 - HA GLN 30 16.667% * 0.7773% (0.38 0.02 0.02) = 0.777% HG3 ARG+ 54 - HA GLN 30 16.667% * 0.7064% (0.34 0.02 0.02) = 0.706% Peak 2446 (0.83, 3.84, 58.37 ppm): 5 chemical-shift based assignments, quality = 0.729, support = 2.06, residual support = 2.98: QD2 LEU 123 - HA GLN 30 20.000% * 75.5769% (0.90 2.22 2.77) = 75.577% kept HG3 LYS+ 121 - HA GLN 30 20.000% * 15.2247% (0.25 1.61 4.21) = 15.225% kept QD1 LEU 123 - HA GLN 30 20.000% * 8.7699% (0.15 1.50 2.77) = 8.770% kept HB3 LEU 104 - HA GLN 30 20.000% * 0.3116% (0.41 0.02 1.44) = 0.312% QD1 LEU 71 - HA GLN 30 20.000% * 0.1169% (0.15 0.02 0.02) = 0.117% Peak 2447 (8.31, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.921, support = 5.49, residual support = 112.2: O HN GLN 30 - HA GLN 30 16.667% * 82.2783% (0.98 10.0 5.99 133.18) = 82.278% kept HN GLU- 29 - HA GLN 30 16.667% * 10.6490% (0.57 1.0 4.48 24.18) = 10.649% kept HN ASP- 86 - HA GLN 30 16.667% * 4.2846% (0.95 1.0 1.08 0.54) = 4.285% kept HE1 HIS 122 - HA GLN 30 16.667% * 2.6928% (0.53 1.0 1.22 0.02) = 2.693% kept HN GLU- 14 - HA GLN 30 16.667% * 0.0577% (0.69 1.0 0.02 0.02) = 0.058% HN LYS+ 99 - HA GLN 30 16.667% * 0.0376% (0.45 1.0 0.02 0.02) = 0.038% Peak 2448 (8.31, 2.04, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.928, support = 4.97, residual support = 115.7: O HN GLN 30 - HB2 GLN 30 16.667% * 85.0202% (0.98 10.0 5.32 133.18) = 85.020% kept HN GLU- 29 - HB2 GLN 30 16.667% * 9.9566% (0.57 1.0 4.06 24.18) = 9.957% kept HN ASP- 86 - HB2 GLN 30 16.667% * 2.8763% (0.95 1.0 0.70 0.54) = 2.876% kept HE1 HIS 122 - HB2 GLN 30 16.667% * 2.0484% (0.53 1.0 0.90 0.02) = 2.048% kept HN GLU- 14 - HB2 GLN 30 16.667% * 0.0596% (0.69 1.0 0.02 0.02) = 0.060% HN LYS+ 99 - HB2 GLN 30 16.667% * 0.0389% (0.45 1.0 0.02 0.02) = 0.039% Peak 2449 (8.32, 1.89, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.631, support = 5.15, residual support = 116.0: O HN GLN 30 - HB3 GLN 30 16.667% * 86.0277% (0.65 10.0 5.63 133.18) = 86.028% kept HN GLU- 29 - HB3 GLN 30 16.667% * 5.6455% (0.20 1.0 4.29 24.18) = 5.645% kept HE1 HIS 122 - HB3 GLN 30 16.667% * 4.8650% (0.92 1.0 0.79 0.02) = 4.865% kept HN ASP- 86 - HB3 GLN 30 16.667% * 3.2148% (0.57 1.0 0.85 0.54) = 3.215% kept HN GLU- 14 - HB3 GLN 30 16.667% * 0.1318% (0.99 1.0 0.02 0.02) = 0.132% HN LYS+ 99 - HB3 GLN 30 16.667% * 0.1154% (0.87 1.0 0.02 0.02) = 0.115% Peak 2450 (8.32, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.585, support = 5.7, residual support = 99.6: HN GLN 30 - HG2 GLN 30 16.667% * 72.1348% (0.65 6.88 133.18) = 72.135% kept HN GLU- 29 - HG2 GLN 30 16.667% * 14.4762% (0.20 4.51 24.18) = 14.476% kept HN ASP- 86 - HG2 GLN 30 16.667% * 8.0225% (0.57 0.87 0.54) = 8.022% kept HE1 HIS 122 - HG2 GLN 30 16.667% * 4.7636% (0.92 0.32 0.02) = 4.764% kept HN GLU- 14 - HG2 GLN 30 16.667% * 0.3215% (0.99 0.02 0.02) = 0.321% HN LYS+ 99 - HG2 GLN 30 16.667% * 0.2814% (0.87 0.02 0.02) = 0.281% Peak 2451 (7.19, 2.73, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.869, support = 3.86, residual support = 129.5: O HE21 GLN 30 - HG2 GLN 30 25.000% * 97.2040% (0.87 10.0 3.96 133.18) = 97.204% kept HD1 TRP 27 - HG2 GLN 30 25.000% * 2.6072% (1.00 1.0 0.47 0.02) = 2.607% kept QD PHE 59 - HG2 GLN 30 25.000% * 0.1118% (1.00 1.0 0.02 0.02) = 0.112% HH2 TRP 49 - HG2 GLN 30 25.000% * 0.0770% (0.69 1.0 0.02 0.02) = 0.077% Peak 2452 (7.19, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 0.858, support = 3.18, residual support = 131.7: O HE21 GLN 30 - HG3 GLN 30 8.333% * 98.8763% (0.87 10.0 3.22 133.18) = 98.876% kept HD1 TRP 27 - HG3 GLN 30 8.333% * 0.8188% (1.00 1.0 0.14 0.02) = 0.819% QD PHE 59 - HG3 GLN 30 8.333% * 0.1137% (1.00 1.0 0.02 0.02) = 0.114% HH2 TRP 49 - HG3 GLN 30 8.333% * 0.0783% (0.69 1.0 0.02 0.02) = 0.078% QD PHE 59 - HB2 LYS+ 111 8.333% * 0.0229% (0.20 1.0 0.02 0.02) = 0.023% HD1 TRP 27 - HB2 LYS+ 111 8.333% * 0.0229% (0.20 1.0 0.02 0.02) = 0.023% HE21 GLN 30 - HB2 LYS+ 111 8.333% * 0.0199% (0.17 1.0 0.02 0.02) = 0.020% HH2 TRP 49 - HB2 LYS+ 111 8.333% * 0.0157% (0.14 1.0 0.02 0.02) = 0.016% QD PHE 59 - HB2 PRO 93 8.333% * 0.0089% (0.08 1.0 0.02 0.02) = 0.009% HD1 TRP 27 - HB2 PRO 93 8.333% * 0.0089% (0.08 1.0 0.02 0.02) = 0.009% HE21 GLN 30 - HB2 PRO 93 8.333% * 0.0077% (0.07 1.0 0.02 0.02) = 0.008% HH2 TRP 49 - HB2 PRO 93 8.333% * 0.0061% (0.05 1.0 0.02 0.02) = 0.006% Peak 2453 (8.32, 2.03, 33.78 ppm): 18 chemical-shift based assignments, quality = 0.587, support = 5.05, residual support = 99.0: HN GLN 30 - HG3 GLN 30 5.556% * 71.7906% (0.65 6.16 133.18) = 71.791% kept HN GLU- 29 - HG3 GLN 30 5.556% * 14.0374% (0.20 3.94 24.18) = 14.037% kept HN ASP- 86 - HG3 GLN 30 5.556% * 7.1329% (0.57 0.70 0.54) = 7.133% kept HE1 HIS 122 - HG3 GLN 30 5.556% * 5.9478% (0.92 0.36 0.02) = 5.948% kept HN GLU- 14 - HG3 GLN 30 5.556% * 0.3572% (0.99 0.02 0.02) = 0.357% HN LYS+ 99 - HG3 GLN 30 5.556% * 0.3126% (0.87 0.02 0.02) = 0.313% HN GLU- 14 - HB2 LYS+ 111 5.556% * 0.0718% (0.20 0.02 0.02) = 0.072% HE1 HIS 122 - HB2 LYS+ 111 5.556% * 0.0669% (0.19 0.02 0.02) = 0.067% HN LYS+ 99 - HB2 LYS+ 111 5.556% * 0.0628% (0.17 0.02 0.02) = 0.063% HN GLN 30 - HB2 LYS+ 111 5.556% * 0.0469% (0.13 0.02 0.02) = 0.047% HN ASP- 86 - HB2 LYS+ 111 5.556% * 0.0410% (0.11 0.02 0.02) = 0.041% HN GLU- 14 - HB2 PRO 93 5.556% * 0.0278% (0.08 0.02 0.02) = 0.028% HE1 HIS 122 - HB2 PRO 93 5.556% * 0.0259% (0.07 0.02 0.02) = 0.026% HN LYS+ 99 - HB2 PRO 93 5.556% * 0.0244% (0.07 0.02 0.02) = 0.024% HN GLN 30 - HB2 PRO 93 5.556% * 0.0182% (0.05 0.02 0.02) = 0.018% HN ASP- 86 - HB2 PRO 93 5.556% * 0.0159% (0.04 0.02 0.02) = 0.016% HN GLU- 29 - HB2 LYS+ 111 5.556% * 0.0143% (0.04 0.02 0.02) = 0.014% HN GLU- 29 - HB2 PRO 93 5.556% * 0.0056% (0.02 0.02 0.02) = 0.006% Peak 2454 (0.81, 1.89, 28.09 ppm): 5 chemical-shift based assignments, quality = 0.542, support = 1.71, residual support = 4.69: T QD1 ILE 56 - HB3 GLN 30 20.000% * 65.3453% (0.49 10.00 1.27 1.46) = 65.345% kept HG3 LYS+ 121 - HB3 GLN 30 20.000% * 16.3189% (0.98 1.00 1.57 4.21) = 16.319% kept HG LEU 31 - HB3 GLN 30 20.000% * 9.2177% (0.15 1.00 5.64 30.64) = 9.218% kept QD2 LEU 123 - HB3 GLN 30 20.000% * 8.2525% (0.61 1.00 1.29 2.77) = 8.252% kept QD2 LEU 73 - HB3 GLN 30 20.000% * 0.8657% (0.25 1.00 0.33 0.71) = 0.866% Peak 2455 (0.59, 1.89, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.919, support = 0.861, residual support = 0.745: QD2 LEU 80 - HB3 GLN 30 14.286% * 32.6653% (0.99 1.25 1.02) = 32.665% kept QD2 LEU 115 - HB3 GLN 30 14.286% * 19.2481% (1.00 0.73 0.30) = 19.248% kept QD1 LEU 104 - HB3 GLN 30 14.286% * 16.4283% (0.87 0.72 1.44) = 16.428% kept QD1 LEU 73 - HB3 GLN 30 14.286% * 16.1610% (0.87 0.71 0.71) = 16.161% kept QD1 LEU 63 - HB3 GLN 30 14.286% * 13.1633% (0.87 0.57 0.02) = 13.163% kept QD2 LEU 63 - HB3 GLN 30 14.286% * 2.1168% (0.28 0.29 0.02) = 2.117% kept QG1 VAL 83 - HB3 GLN 30 14.286% * 0.2173% (0.41 0.02 0.02) = 0.217% Peak 2456 (0.82, 2.04, 28.09 ppm): 3 chemical-shift based assignments, quality = 0.738, support = 1.35, residual support = 3.26: QD2 LEU 123 - HB2 GLN 30 33.333% * 45.2518% (0.97 1.08 2.77) = 45.252% kept HG3 LYS+ 121 - HB2 GLN 30 33.333% * 43.9700% (0.65 1.56 4.21) = 43.970% kept QD1 ILE 56 - HB2 GLN 30 33.333% * 10.7782% (0.15 1.61 1.46) = 10.778% kept Peak 2457 (0.59, 2.04, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.901, support = 0.933, residual support = 0.71: QD1 LEU 73 - HB2 GLN 30 14.286% * 33.7237% (0.87 1.48 0.71) = 33.724% kept QD2 LEU 80 - HB2 GLN 30 14.286% * 19.0737% (0.99 0.73 1.02) = 19.074% kept QD2 LEU 115 - HB2 GLN 30 14.286% * 18.0344% (1.00 0.69 0.30) = 18.034% kept QD1 LEU 104 - HB2 GLN 30 14.286% * 15.2546% (0.87 0.67 1.44) = 15.255% kept QD1 LEU 63 - HB2 GLN 30 14.286% * 11.7430% (0.87 0.52 0.02) = 11.743% kept QD2 LEU 63 - HB2 GLN 30 14.286% * 1.9551% (0.28 0.27 0.02) = 1.955% kept QG1 VAL 83 - HB2 GLN 30 14.286% * 0.2155% (0.41 0.02 0.02) = 0.215% Peak 2458 (3.85, 2.03, 33.78 ppm): 27 chemical-shift based assignments, quality = 0.641, support = 4.97, residual support = 130.0: O T HA GLN 30 - HG3 GLN 30 3.704% * 97.5764% (0.65 10.0 10.00 5.09 133.18) = 97.576% kept QB SER 13 - HG3 GLN 30 3.704% * 1.2320% (0.80 1.0 1.00 0.20 0.02) = 1.232% kept T HA GLN 30 - HB2 LYS+ 111 3.704% * 0.1961% (0.13 1.0 10.00 0.02 0.02) = 0.196% HB3 SER 82 - HG3 GLN 30 3.704% * 0.1495% (0.99 1.0 1.00 0.02 0.02) = 0.150% HB THR 39 - HG3 GLN 30 3.704% * 0.1153% (0.76 1.0 1.00 0.02 0.02) = 0.115% HD3 PRO 52 - HG3 GLN 30 3.704% * 0.1095% (0.73 1.0 1.00 0.02 0.02) = 0.110% HB3 SER 37 - HG3 GLN 30 3.704% * 0.0915% (0.61 1.0 1.00 0.02 0.02) = 0.091% HA ILE 89 - HG3 GLN 30 3.704% * 0.0915% (0.61 1.0 1.00 0.02 0.02) = 0.091% T HD3 PRO 52 - HB2 PRO 93 3.704% * 0.0854% (0.06 1.0 10.00 0.02 0.02) = 0.085% T HA GLN 30 - HB2 PRO 93 3.704% * 0.0760% (0.05 1.0 10.00 0.02 0.02) = 0.076% HB2 CYS 53 - HG3 GLN 30 3.704% * 0.0376% (0.25 1.0 1.00 0.02 0.02) = 0.038% HB THR 118 - HG3 GLN 30 3.704% * 0.0376% (0.25 1.0 1.00 0.02 0.60) = 0.038% HB3 SER 82 - HB2 LYS+ 111 3.704% * 0.0300% (0.20 1.0 1.00 0.02 0.02) = 0.030% QB SER 13 - HB2 LYS+ 111 3.704% * 0.0243% (0.16 1.0 1.00 0.02 0.02) = 0.024% HB THR 39 - HB2 LYS+ 111 3.704% * 0.0232% (0.15 1.0 1.00 0.02 0.02) = 0.023% HD3 PRO 52 - HB2 LYS+ 111 3.704% * 0.0220% (0.15 1.0 1.00 0.02 0.02) = 0.022% HA ILE 89 - HB2 LYS+ 111 3.704% * 0.0184% (0.12 1.0 1.00 0.02 0.52) = 0.018% HB3 SER 37 - HB2 LYS+ 111 3.704% * 0.0184% (0.12 1.0 1.00 0.02 0.02) = 0.018% HB3 SER 82 - HB2 PRO 93 3.704% * 0.0116% (0.08 1.0 1.00 0.02 0.02) = 0.012% QB SER 13 - HB2 PRO 93 3.704% * 0.0094% (0.06 1.0 1.00 0.02 0.02) = 0.009% HB THR 39 - HB2 PRO 93 3.704% * 0.0090% (0.06 1.0 1.00 0.02 0.02) = 0.009% HB THR 118 - HB2 LYS+ 111 3.704% * 0.0076% (0.05 1.0 1.00 0.02 0.02) = 0.008% HB2 CYS 53 - HB2 LYS+ 111 3.704% * 0.0076% (0.05 1.0 1.00 0.02 0.02) = 0.008% HB3 SER 37 - HB2 PRO 93 3.704% * 0.0071% (0.05 1.0 1.00 0.02 0.02) = 0.007% HA ILE 89 - HB2 PRO 93 3.704% * 0.0071% (0.05 1.0 1.00 0.02 0.02) = 0.007% HB THR 118 - HB2 PRO 93 3.704% * 0.0029% (0.02 1.0 1.00 0.02 0.02) = 0.003% HB2 CYS 53 - HB2 PRO 93 3.704% * 0.0029% (0.02 1.0 1.00 0.02 0.02) = 0.003% Peak 2459 (6.74, 0.00, 23.44 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 1.78, residual support = 15.2: HZ2 TRP 27 - QD1 LEU 31 50.000% * 99.8013% (0.87 1.79 15.20) = 99.801% kept HZ PHE 72 - QD1 LEU 31 50.000% * 0.1987% (0.15 0.02 1.06) = 0.199% Peak 2460 (7.60, 0.00, 23.44 ppm): 7 chemical-shift based assignments, quality = 0.77, support = 0.785, residual support = 5.99: HD21 ASN 28 - QD1 LEU 31 14.286% * 40.9789% (0.92 0.88 12.82) = 40.979% kept HZ2 TRP 87 - QD1 LEU 31 14.286% * 34.5081% (0.76 0.89 2.01) = 34.508% kept HN ILE 56 - QD1 LEU 31 14.286% * 17.1418% (0.65 0.52 0.10) = 17.142% kept HN ALA 84 - QD1 LEU 31 14.286% * 6.1175% (0.28 0.44 0.47) = 6.117% kept HN LEU 63 - QD1 LEU 31 14.286% * 0.7726% (0.76 0.02 0.02) = 0.773% HN LYS+ 111 - QD1 LEU 31 14.286% * 0.2811% (0.28 0.02 0.02) = 0.281% QE PHE 60 - QD1 LEU 31 14.286% * 0.2001% (0.20 0.02 0.02) = 0.200% Peak 2461 (7.82, 0.00, 23.44 ppm): 3 chemical-shift based assignments, quality = 0.671, support = 1.03, residual support = 0.69: HN PHE 55 - QD1 LEU 31 33.333% * 65.6108% (0.53 1.37 0.98) = 65.611% kept HN ALA 88 - QD1 LEU 31 33.333% * 33.7675% (0.97 0.38 0.14) = 33.767% kept HN ASP- 105 - QD1 LEU 31 33.333% * 0.6218% (0.34 0.02 0.02) = 0.622% Peak 2462 (7.86, 0.79, 27.16 ppm): 5 chemical-shift based assignments, quality = 0.642, support = 5.97, residual support = 177.1: HN LEU 31 - HG LEU 31 20.000% * 88.6964% (0.67 6.63 199.57) = 88.696% kept HN PHE 55 - HG LEU 31 20.000% * 5.4401% (0.20 1.36 0.98) = 5.440% kept HN ASP- 62 - HG LEU 31 20.000% * 5.3385% (0.72 0.37 0.02) = 5.339% kept HN ARG+ 54 - HG LEU 31 20.000% * 0.3176% (0.79 0.02 0.02) = 0.318% HN LYS+ 38 - HG LEU 31 20.000% * 0.2073% (0.52 0.02 0.02) = 0.207% Peak 2463 (7.88, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 6.76, residual support = 194.9: O HN LEU 31 - HB3 LEU 31 25.000% * 97.6720% (0.34 10.0 6.91 199.57) = 97.672% kept HN ASP- 62 - HB3 LEU 31 25.000% * 1.8235% (0.41 1.0 0.31 0.02) = 1.824% kept HN LYS+ 38 - HB3 LEU 31 25.000% * 0.2857% (1.00 1.0 0.02 0.02) = 0.286% HN ARG+ 54 - HB3 LEU 31 25.000% * 0.2188% (0.76 1.0 0.02 0.02) = 0.219% Peak 2464 (8.07, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.75, support = 3.97, residual support = 21.7: HN GLN 32 - HB3 LEU 31 20.000% * 56.1267% (0.76 5.67 34.37) = 56.127% kept HN ALA 34 - HB3 LEU 31 20.000% * 21.4776% (0.84 1.98 8.52) = 21.478% kept HN LEU 80 - HB3 LEU 31 20.000% * 16.6661% (0.73 1.77 3.35) = 16.666% kept HN SER 85 - HB3 LEU 31 20.000% * 5.6035% (0.38 1.15 0.49) = 5.603% kept HN CYS 53 - HB3 LEU 31 20.000% * 0.1261% (0.49 0.02 0.02) = 0.126% Peak 2465 (4.14, 1.33, 40.94 ppm): 9 chemical-shift based assignments, quality = 0.772, support = 1.86, residual support = 10.9: T HA ASN 28 - HB2 LEU 31 11.111% * 67.8755% (0.73 10.00 2.46 12.82) = 67.875% kept T HA ALA 34 - HB2 LEU 31 11.111% * 25.6199% (0.90 10.00 0.61 8.52) = 25.620% kept HA GLU- 114 - HB2 LEU 31 11.111% * 2.9513% (0.99 1.00 0.64 0.22) = 2.951% kept HA THR 26 - HB2 LEU 31 11.111% * 2.6193% (0.76 1.00 0.73 0.11) = 2.619% kept HA LEU 115 - HB2 LEU 31 11.111% * 0.5735% (0.76 1.00 0.16 0.26) = 0.573% T HA ALA 124 - HB2 LEU 31 11.111% * 0.1442% (0.15 10.00 0.02 0.02) = 0.144% HA CYS 53 - HB2 LEU 31 11.111% * 0.1030% (0.15 1.00 0.14 0.02) = 0.103% HA1 GLY 101 - HB2 LEU 31 11.111% * 0.0926% (0.99 1.00 0.02 0.02) = 0.093% HA ARG+ 54 - HB2 LEU 31 11.111% * 0.0208% (0.22 1.00 0.02 0.02) = 0.021% Peak 2467 (7.88, 1.33, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 6.74, residual support = 194.7: O HN LEU 31 - HB2 LEU 31 25.000% * 97.5414% (0.34 10.0 6.90 199.57) = 97.541% kept HN ASP- 62 - HB2 LEU 31 25.000% * 1.9547% (0.41 1.0 0.33 0.02) = 1.955% kept HN LYS+ 38 - HB2 LEU 31 25.000% * 0.2853% (1.00 1.0 0.02 0.02) = 0.285% HN ARG+ 54 - HB2 LEU 31 25.000% * 0.2185% (0.76 1.0 0.02 0.02) = 0.219% Peak 2468 (8.07, 1.33, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.761, support = 4.17, residual support = 19.8: HN GLN 32 - HB2 LEU 31 20.000% * 48.3426% (0.76 5.78 34.37) = 48.343% kept HN ALA 34 - HB2 LEU 31 20.000% * 31.3032% (0.84 3.42 8.52) = 31.303% kept HN LEU 80 - HB2 LEU 31 20.000% * 14.4888% (0.73 1.82 3.35) = 14.489% kept HN SER 85 - HB2 LEU 31 20.000% * 3.0381% (0.38 0.74 0.49) = 3.038% kept HN CYS 53 - HB2 LEU 31 20.000% * 2.8274% (0.49 0.53 0.02) = 2.827% kept Peak 2469 (7.88, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 6.75, residual support = 194.6: O HN LEU 31 - HA LEU 31 25.000% * 97.5143% (0.34 10.0 6.91 199.57) = 97.514% kept HN ASP- 62 - HA LEU 31 25.000% * 1.9820% (0.41 1.0 0.34 0.02) = 1.982% kept HN LYS+ 38 - HA LEU 31 25.000% * 0.2852% (1.00 1.0 0.02 0.02) = 0.285% HN ARG+ 54 - HA LEU 31 25.000% * 0.2185% (0.76 1.0 0.02 0.02) = 0.218% Peak 2470 (8.07, 3.61, 58.19 ppm): 5 chemical-shift based assignments, quality = 0.762, support = 4.99, residual support = 27.6: O HN GLN 32 - HA LEU 31 20.000% * 76.0517% (0.76 10.0 5.71 34.37) = 76.052% kept HN ALA 34 - HA LEU 31 20.000% * 13.2815% (0.84 1.0 3.20 8.52) = 13.282% kept HN LEU 80 - HA LEU 31 20.000% * 8.4619% (0.73 1.0 2.34 3.35) = 8.462% kept HN SER 85 - HA LEU 31 20.000% * 2.1565% (0.38 1.0 1.15 0.49) = 2.156% kept HN CYS 53 - HA LEU 31 20.000% * 0.0484% (0.49 1.0 0.02 0.02) = 0.048% Peak 2471 (0.60, 3.61, 58.19 ppm): 7 chemical-shift based assignments, quality = 0.804, support = 0.972, residual support = 1.59: QD2 LEU 80 - HA LEU 31 14.286% * 42.8088% (0.87 1.47 3.35) = 42.809% kept QD1 LEU 104 - HA LEU 31 14.286% * 19.7310% (0.99 0.59 0.29) = 19.731% kept QD2 LEU 115 - HA LEU 31 14.286% * 16.6684% (0.84 0.60 0.26) = 16.668% kept QD1 LEU 73 - HA LEU 31 14.286% * 10.2116% (0.49 0.63 0.50) = 10.212% kept QD1 LEU 63 - HA LEU 31 14.286% * 9.9117% (0.49 0.61 0.02) = 9.912% kept QG1 VAL 83 - HA LEU 31 14.286% * 0.5360% (0.80 0.02 0.02) = 0.536% QG2 ILE 89 - HA LEU 31 14.286% * 0.1325% (0.20 0.02 0.02) = 0.132% Peak 2472 (7.73, 0.08, 20.84 ppm): 7 chemical-shift based assignments, quality = 0.698, support = 2.0, residual support = 4.24: HD1 TRP 87 - QG2 VAL 83 14.286% * 37.4562% (0.53 3.37 8.17) = 37.456% kept HN ALA 91 - QG2 VAL 83 14.286% * 26.4991% (0.84 1.50 0.60) = 26.499% kept HN TRP 27 - QG2 VAL 83 14.286% * 20.8838% (1.00 0.99 0.74) = 20.884% kept HE3 TRP 87 - QG2 VAL 83 14.286% * 10.6321% (0.45 1.12 8.17) = 10.632% kept HN THR 39 - QG2 VAL 83 14.286% * 4.1219% (0.57 0.34 0.02) = 4.122% kept HN ALA 61 - QG2 VAL 83 14.286% * 0.3231% (0.76 0.02 0.02) = 0.323% HN GLU- 36 - QG2 VAL 83 14.286% * 0.0837% (0.20 0.02 0.02) = 0.084% Peak 2473 (6.72, 0.08, 20.84 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 0.58, residual support = 0.58: HZ PHE 72 - QG2 VAL 83 100.000% *100.0000% (0.90 0.58 0.58) = 100.000% kept Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2474 (7.17, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.452, support = 0.235, residual support = 1.46: HD1 TRP 27 - QG2 VAL 42 25.000% * 76.2941% (0.39 0.30 1.64) = 76.294% kept HH2 TRP 49 - QG2 VAL 42 25.000% * 10.0030% (0.77 0.02 2.12) = 10.003% kept HE21 GLN 30 - QG2 VAL 42 25.000% * 8.6576% (0.67 0.02 0.02) = 8.658% kept QD PHE 59 - QG2 VAL 42 25.000% * 5.0452% (0.39 0.02 0.02) = 5.045% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2475 (0.98, 0.15, 20.83 ppm): 8 chemical-shift based assignments, quality = 0.476, support = 0.407, residual support = 0.444: T HB VAL 75 - QG2 VAL 42 12.500% * 74.9764% (0.39 10.00 0.45 0.43) = 74.976% kept HG3 LYS+ 74 - QG2 VAL 42 12.500% * 10.6768% (0.76 1.00 0.33 0.02) = 10.677% kept QD2 LEU 40 - QG2 VAL 42 12.500% * 9.9946% (0.79 1.00 0.30 1.16) = 9.995% kept QD1 LEU 67 - QG2 VAL 42 12.500% * 2.9392% (0.80 1.00 0.09 0.02) = 2.939% kept QG2 ILE 103 - QG2 VAL 42 12.500% * 0.6746% (0.79 1.00 0.02 0.02) = 0.675% QD2 LEU 71 - QG2 VAL 42 12.500% * 0.3313% (0.39 1.00 0.02 0.51) = 0.331% QD1 ILE 103 - QG2 VAL 42 12.500% * 0.2555% (0.30 1.00 0.02 0.02) = 0.255% QG2 ILE 119 - QG2 VAL 42 12.500% * 0.1515% (0.18 1.00 0.02 0.02) = 0.152% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2476 (6.75, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.966, support = 3.7, residual support = 14.9: T HZ2 TRP 27 - QD2 LEU 31 50.000% * 97.2387% (0.99 10.00 3.78 15.20) = 97.239% kept T HZ2 TRP 27 - QG2 VAL 43 50.000% * 2.7613% (0.07 10.00 0.84 3.76) = 2.761% kept Peak 2477 (6.64, 0.07, 21.81 ppm): 6 chemical-shift based assignments, quality = 0.887, support = 3.01, residual support = 30.3: HE22 GLN 30 - QD2 LEU 31 16.667% * 98.8499% (0.90 3.04 30.64) = 98.850% kept HD22 ASN 69 - QD2 LEU 31 16.667% * 0.4690% (0.65 0.02 0.02) = 0.469% HN TRP 49 - QD2 LEU 31 16.667% * 0.3529% (0.49 0.02 0.02) = 0.353% HE22 GLN 30 - QG2 VAL 43 16.667% * 0.2726% (0.06 0.12 0.02) = 0.273% HD22 ASN 69 - QG2 VAL 43 16.667% * 0.0317% (0.04 0.02 0.02) = 0.032% HN TRP 49 - QG2 VAL 43 16.667% * 0.0239% (0.03 0.02 0.02) = 0.024% Peak 2478 (4.68, 0.06, 21.48 ppm): 6 chemical-shift based assignments, quality = 0.455, support = 2.75, residual support = 44.7: O T HA VAL 43 - QG2 VAL 43 16.667% * 87.8752% (0.50 10.0 10.00 3.00 50.74) = 87.875% kept T HA VAL 43 - QD2 LEU 31 16.667% * 11.8231% (0.14 1.0 10.00 0.94 0.85) = 11.823% kept HA HIS 22 - QG2 VAL 43 16.667% * 0.1199% (0.68 1.0 1.00 0.02 0.02) = 0.120% HA ASN 69 - QG2 VAL 43 16.667% * 0.1145% (0.65 1.0 1.00 0.02 0.02) = 0.114% HA HIS 22 - QD2 LEU 31 16.667% * 0.0344% (0.20 1.0 1.00 0.02 0.02) = 0.034% HA ASN 69 - QD2 LEU 31 16.667% * 0.0328% (0.19 1.0 1.00 0.02 0.02) = 0.033% Peak 2479 (6.34, 0.06, 21.48 ppm): 2 chemical-shift based assignments, quality = 0.235, support = 2.56, residual support = 12.3: T HZ3 TRP 27 - QD2 LEU 31 50.000% * 74.2876% (0.14 10.00 2.76 15.20) = 74.288% kept HZ3 TRP 27 - QG2 VAL 43 50.000% * 25.7124% (0.50 1.00 1.99 3.76) = 25.712% kept Peak 2480 (8.05, 2.39, 33.78 ppm): 5 chemical-shift based assignments, quality = 0.819, support = 3.53, residual support = 28.9: HN GLN 32 - QG GLN 32 20.000% * 80.5143% (0.92 4.00 35.89) = 80.514% kept HN ALA 34 - QG GLN 32 20.000% * 11.2575% (0.22 2.32 0.17) = 11.257% kept HN SER 85 - QG GLN 32 20.000% * 4.6651% (0.97 0.22 0.02) = 4.665% kept HN LEU 80 - QG GLN 32 20.000% * 3.4868% (0.15 1.04 0.02) = 3.487% kept HN THR 94 - QG GLN 32 20.000% * 0.0763% (0.18 0.02 0.02) = 0.076% Peak 2481 (8.05, 2.11, 27.95 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 3.9, residual support = 33.9: O HN GLN 32 - QB GLN 32 20.000% * 94.3075% (0.92 10.0 4.04 35.89) = 94.307% kept HN SER 85 - QB GLN 32 20.000% * 2.9218% (0.97 1.0 0.59 0.02) = 2.922% kept HN ALA 34 - QB GLN 32 20.000% * 2.7371% (0.22 1.0 2.41 0.17) = 2.737% kept HN THR 94 - QB GLN 32 20.000% * 0.0179% (0.18 1.0 0.02 0.02) = 0.018% HN LEU 80 - QB GLN 32 20.000% * 0.0158% (0.15 1.0 0.02 0.02) = 0.016% Peak 2484 (8.32, 4.00, 59.42 ppm): 18 chemical-shift based assignments, quality = 0.299, support = 4.86, residual support = 34.2: O HN GLN 30 - HA GLU- 29 5.556% * 64.2457% (0.36 10.0 5.36 24.18) = 64.246% kept O HN GLU- 29 - HA GLU- 29 5.556% * 24.7637% (0.14 10.0 5.58 75.13) = 24.764% kept HN ASP- 86 - HA GLN 32 5.556% * 2.0652% (0.50 1.0 0.46 0.02) = 2.065% kept HN GLN 30 - HA GLN 32 5.556% * 1.9293% (0.55 1.0 0.39 0.70) = 1.929% kept HE1 HIS 122 - HA GLU- 29 5.556% * 1.5133% (0.36 1.0 0.47 0.02) = 1.513% kept HN GLU- 29 - HA LYS+ 33 5.556% * 1.4684% (0.22 1.0 0.75 0.02) = 1.468% kept HN GLU- 14 - HA GLU- 29 5.556% * 1.2923% (0.41 1.0 0.35 0.02) = 1.292% kept HN LYS+ 99 - HA GLU- 29 5.556% * 0.7996% (0.32 1.0 0.27 0.02) = 0.800% HN ASP- 86 - HA GLU- 29 5.556% * 0.7566% (0.32 1.0 0.26 0.24) = 0.757% HN ASP- 86 - HA LYS+ 33 5.556% * 0.4134% (0.51 1.0 0.09 0.02) = 0.413% HN GLU- 14 - HA LYS+ 33 5.556% * 0.1171% (0.65 1.0 0.02 0.02) = 0.117% HN GLU- 14 - HA GLN 32 5.556% * 0.1138% (0.63 1.0 0.02 0.02) = 0.114% HE1 HIS 122 - HA LYS+ 33 5.556% * 0.1016% (0.57 1.0 0.02 0.02) = 0.102% HN GLN 30 - HA LYS+ 33 5.556% * 0.1016% (0.57 1.0 0.02 0.02) = 0.102% HE1 HIS 122 - HA GLN 32 5.556% * 0.0987% (0.55 1.0 0.02 0.02) = 0.099% HN LYS+ 99 - HA LYS+ 33 5.556% * 0.0921% (0.51 1.0 0.02 0.02) = 0.092% HN LYS+ 99 - HA GLN 32 5.556% * 0.0895% (0.50 1.0 0.02 0.02) = 0.090% HN GLU- 29 - HA GLN 32 5.556% * 0.0381% (0.21 1.0 0.02 0.02) = 0.038% Peak 2485 (8.04, 4.00, 59.42 ppm): 12 chemical-shift based assignments, quality = 0.396, support = 4.08, residual support = 30.9: O HN GLN 32 - HA GLN 32 8.333% * 77.3616% (0.39 10.0 4.42 35.89) = 77.362% kept HN GLN 32 - HA LYS+ 33 8.333% * 15.7009% (0.40 1.0 3.94 20.15) = 15.701% kept HN SER 85 - HA GLN 32 8.333% * 3.2882% (0.63 1.0 0.52 0.02) = 3.288% kept HN SER 85 - HA GLU- 29 8.333% * 2.8138% (0.41 1.0 0.69 0.02) = 2.814% kept HN SER 85 - HA LYS+ 33 8.333% * 0.5504% (0.65 1.0 0.08 0.02) = 0.550% HN THR 94 - HA LYS+ 33 8.333% * 0.0684% (0.34 1.0 0.02 0.02) = 0.068% HN THR 94 - HA GLN 32 8.333% * 0.0665% (0.33 1.0 0.02 0.02) = 0.067% HN GLN 32 - HA GLU- 29 8.333% * 0.0503% (0.25 1.0 0.02 0.02) = 0.050% HN THR 94 - HA GLU- 29 8.333% * 0.0433% (0.22 1.0 0.02 0.02) = 0.043% HN GLU- 79 - HA LYS+ 33 8.333% * 0.0217% (0.11 1.0 0.02 0.11) = 0.022% HN GLU- 79 - HA GLN 32 8.333% * 0.0211% (0.11 1.0 0.02 1.11) = 0.021% HN GLU- 79 - HA GLU- 29 8.333% * 0.0137% (0.07 1.0 0.02 0.02) = 0.014% Peak 2486 (7.94, 4.01, 59.34 ppm): 12 chemical-shift based assignments, quality = 0.581, support = 5.06, residual support = 95.2: O HN LYS+ 33 - HA LYS+ 33 8.333% * 79.3011% (0.69 10.0 5.24 114.82) = 79.301% kept O HN LYS+ 33 - HA GLN 32 8.333% * 20.3940% (0.18 10.0 4.43 20.15) = 20.394% kept HN CYS 21 - HA LYS+ 33 8.333% * 0.1035% (0.90 1.0 0.02 0.02) = 0.104% HN ILE 119 - HA LYS+ 33 8.333% * 0.0518% (0.45 1.0 0.02 0.02) = 0.052% HN CYS 21 - HA GLU- 29 8.333% * 0.0289% (0.25 1.0 0.02 0.02) = 0.029% HN ILE 89 - HA LYS+ 33 8.333% * 0.0288% (0.25 1.0 0.02 0.02) = 0.029% HN CYS 21 - HA GLN 32 8.333% * 0.0266% (0.23 1.0 0.02 0.02) = 0.027% HN LYS+ 33 - HA GLU- 29 8.333% * 0.0221% (0.19 1.0 0.02 0.02) = 0.022% HN ILE 119 - HA GLU- 29 8.333% * 0.0145% (0.13 1.0 0.02 0.02) = 0.014% HN ILE 119 - HA GLN 32 8.333% * 0.0133% (0.12 1.0 0.02 0.02) = 0.013% HN ILE 89 - HA GLU- 29 8.333% * 0.0080% (0.07 1.0 0.02 0.02) = 0.008% HN ILE 89 - HA GLN 32 8.333% * 0.0074% (0.06 1.0 0.02 0.02) = 0.007% Peak 2487 (7.29, 1.86, 32.27 ppm): 4 chemical-shift based assignments, quality = 0.962, support = 3.68, residual support = 4.5: HN LYS+ 81 - QB LYS+ 33 25.000% * 92.3237% (0.98 3.97 4.87) = 92.324% kept QD PHE 60 - QB LYS+ 33 25.000% * 5.5423% (0.92 0.25 0.02) = 5.542% kept HN LYS+ 66 - QB LYS+ 33 25.000% * 1.2578% (0.45 0.12 0.02) = 1.258% kept HE3 TRP 27 - QB LYS+ 33 25.000% * 0.8762% (0.14 0.27 0.02) = 0.876% Peak 2488 (7.95, 1.86, 32.27 ppm): 3 chemical-shift based assignments, quality = 0.964, support = 5.34, residual support = 114.7: O HN LYS+ 33 - QB LYS+ 33 33.333% * 99.9232% (0.97 10.0 5.34 114.82) = 99.923% kept HN CYS 21 - QB LYS+ 33 33.333% * 0.0586% (0.57 1.0 0.02 0.02) = 0.059% HN ILE 119 - QB LYS+ 33 33.333% * 0.0181% (0.18 1.0 0.02 0.02) = 0.018% Peak 2489 (8.07, 1.86, 32.27 ppm): 5 chemical-shift based assignments, quality = 0.828, support = 4.07, residual support = 15.7: HN ALA 34 - QB LYS+ 33 20.000% * 52.9237% (0.92 5.19 19.46) = 52.924% kept HN GLN 32 - QB LYS+ 33 20.000% * 25.5930% (0.65 3.58 20.15) = 25.593% kept HN LEU 80 - QB LYS+ 33 20.000% * 19.2624% (0.84 2.09 1.35) = 19.262% kept HN CYS 53 - QB LYS+ 33 20.000% * 2.1594% (0.61 0.32 0.02) = 2.159% kept HN SER 85 - QB LYS+ 33 20.000% * 0.0615% (0.28 0.02 0.02) = 0.061% Peak 2490 (8.63, 1.86, 32.27 ppm): 4 chemical-shift based assignments, quality = 0.791, support = 0.715, residual support = 0.608: HN SER 82 - QB LYS+ 33 25.000% * 95.1569% (0.80 0.75 0.64) = 95.157% kept HN GLN 90 - QB LYS+ 33 25.000% * 2.4218% (0.76 0.02 0.02) = 2.422% kept HN ILE 103 - QB LYS+ 33 25.000% * 1.7941% (0.57 0.02 0.02) = 1.794% kept HN GLY 16 - QB LYS+ 33 25.000% * 0.6271% (0.20 0.02 0.02) = 0.627% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2491 (4.02, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 0.501, support = 5.06, residual support = 107.0: O HA LYS+ 33 - HG2 LYS+ 33 4.167% * 92.8530% (0.53 10.0 5.31 114.82) = 92.853% kept HB2 SER 82 - QG LYS+ 81 4.167% * 3.7550% (0.13 1.0 3.20 10.41) = 3.755% kept HA GLU- 29 - HG2 LYS+ 33 4.167% * 1.9136% (0.38 1.0 0.58 0.02) = 1.914% kept HA VAL 70 - HG2 LYS+ 33 4.167% * 0.1474% (0.84 1.0 0.02 0.02) = 0.147% HA GLN 116 - HG2 LYS+ 33 4.167% * 0.1474% (0.84 1.0 0.02 0.02) = 0.147% HB2 SER 37 - HG2 LYS+ 33 4.167% * 0.1474% (0.84 1.0 0.02 0.02) = 0.147% HA VAL 70 - HG2 LYS+ 106 4.167% * 0.0894% (0.51 1.0 0.02 0.02) = 0.089% HA GLN 116 - HG2 LYS+ 106 4.167% * 0.0894% (0.51 1.0 0.02 0.02) = 0.089% HB2 SER 37 - HG2 LYS+ 106 4.167% * 0.0894% (0.51 1.0 0.02 0.02) = 0.089% HA1 GLY 16 - HG2 LYS+ 33 4.167% * 0.0859% (0.49 1.0 0.02 0.02) = 0.086% HA GLN 116 - QG LYS+ 81 4.167% * 0.0706% (0.40 1.0 0.02 0.15) = 0.071% HA VAL 70 - QG LYS+ 81 4.167% * 0.0706% (0.40 1.0 0.02 0.02) = 0.071% HB2 SER 37 - QG LYS+ 81 4.167% * 0.0706% (0.40 1.0 0.02 0.02) = 0.071% HA VAL 18 - HG2 LYS+ 33 4.167% * 0.0602% (0.34 1.0 0.02 0.02) = 0.060% HA LYS+ 33 - HG2 LYS+ 106 4.167% * 0.0563% (0.32 1.0 0.02 0.02) = 0.056% HA1 GLY 16 - HG2 LYS+ 106 4.167% * 0.0521% (0.30 1.0 0.02 0.02) = 0.052% HB2 SER 82 - HG2 LYS+ 33 4.167% * 0.0491% (0.28 1.0 0.02 0.64) = 0.049% HA LYS+ 33 - QG LYS+ 81 4.167% * 0.0445% (0.25 1.0 0.02 4.87) = 0.044% HA1 GLY 16 - QG LYS+ 81 4.167% * 0.0411% (0.23 1.0 0.02 0.02) = 0.041% HA GLU- 29 - HG2 LYS+ 106 4.167% * 0.0402% (0.23 1.0 0.02 0.02) = 0.040% HA VAL 18 - HG2 LYS+ 106 4.167% * 0.0365% (0.21 1.0 0.02 0.02) = 0.037% HA GLU- 29 - QG LYS+ 81 4.167% * 0.0317% (0.18 1.0 0.02 0.02) = 0.032% HB2 SER 82 - HG2 LYS+ 106 4.167% * 0.0298% (0.17 1.0 0.02 0.02) = 0.030% HA VAL 18 - QG LYS+ 81 4.167% * 0.0288% (0.16 1.0 0.02 0.02) = 0.029% Peak 2492 (0.79, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.976, support = 4.32, residual support = 91.1: T QD1 ILE 56 - QG2 ILE 56 16.667% * 99.6085% (0.98 10.00 4.34 91.46) = 99.609% kept T QG1 VAL 41 - QG2 ILE 56 16.667% * 0.1568% (0.15 10.00 0.02 0.02) = 0.157% QD2 LEU 73 - QG2 ILE 56 16.667% * 0.0814% (0.80 1.00 0.02 0.34) = 0.081% HG3 LYS+ 121 - QG2 ILE 56 16.667% * 0.0738% (0.73 1.00 0.02 0.02) = 0.074% HG LEU 31 - QG2 ILE 56 16.667% * 0.0657% (0.65 1.00 0.02 0.10) = 0.066% QD2 LEU 123 - QG2 ILE 56 16.667% * 0.0138% (0.14 1.00 0.02 0.02) = 0.014% Peak 2493 (4.17, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.841, support = 0.0375, residual support = 0.0199: T HA CYS 53 - QG2 ILE 56 16.667% * 43.1753% (0.99 10.00 0.02 0.02) = 43.175% kept T HA ILE 19 - QG2 ILE 56 16.667% * 36.3850% (0.84 10.00 0.02 0.02) = 36.385% kept HA THR 26 - QG2 ILE 56 16.667% * 16.0393% (0.57 1.00 0.13 0.02) = 16.039% kept HA GLU- 25 - QG2 ILE 56 16.667% * 2.6421% (0.61 1.00 0.02 0.02) = 2.642% kept HA GLU- 114 - QG2 ILE 56 16.667% * 1.0862% (0.25 1.00 0.02 0.02) = 1.086% kept HA1 GLY 101 - QG2 ILE 56 16.667% * 0.6721% (0.15 1.00 0.02 0.02) = 0.672% Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2494 (4.45, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 0.872, support = 3.12, residual support = 11.5: HA PHE 55 - QG2 ILE 56 14.286% * 74.9624% (0.92 3.95 15.16) = 74.962% kept HA GLN 90 - QG2 ILE 56 14.286% * 11.9495% (0.76 0.76 0.79) = 11.949% kept HA ALA 110 - QG2 ILE 56 14.286% * 8.8391% (0.65 0.66 0.58) = 8.839% kept HA VAL 42 - QG2 ILE 56 14.286% * 3.9628% (0.80 0.24 0.02) = 3.963% kept HA GLN 17 - QG2 ILE 56 14.286% * 0.1025% (0.25 0.02 0.02) = 0.102% HA SER 37 - QG2 ILE 56 14.286% * 0.1025% (0.25 0.02 0.02) = 0.102% HA THR 46 - QG2 ILE 56 14.286% * 0.0813% (0.20 0.02 0.02) = 0.081% Peak 2495 (6.89, 1.27, 17.92 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 1.5, residual support = 4.83: HN LYS+ 65 - QG2 ILE 56 100.000% *100.0000% (0.73 1.50 4.83) = 100.000% kept Peak 2496 (7.40, 1.27, 17.92 ppm): 4 chemical-shift based assignments, quality = 0.899, support = 3.95, residual support = 14.7: HN ALA 57 - QG2 ILE 56 25.000% * 76.8723% (0.92 4.84 19.00) = 76.872% kept HE21 GLN 90 - QG2 ILE 56 25.000% * 17.2471% (0.84 1.20 0.79) = 17.247% kept HE21 GLN 116 - QG2 ILE 56 25.000% * 4.4960% (0.87 0.30 0.22) = 4.496% kept HN ALA 120 - QG2 ILE 56 25.000% * 1.3846% (0.49 0.17 0.02) = 1.385% kept Peak 2497 (7.60, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 0.658, support = 4.71, residual support = 68.3: HN ILE 56 - QG2 ILE 56 14.286% * 74.3831% (0.65 6.10 91.46) = 74.383% kept HZ2 TRP 87 - QG2 ILE 56 14.286% * 12.1326% (0.76 0.84 1.49) = 12.133% kept HD21 ASN 28 - QG2 ILE 56 14.286% * 7.5821% (0.92 0.44 0.10) = 7.582% kept HN LYS+ 111 - QG2 ILE 56 14.286% * 3.3985% (0.28 0.65 0.74) = 3.398% kept QE PHE 60 - QG2 ILE 56 14.286% * 2.1108% (0.20 0.57 1.00) = 2.111% kept HN LEU 63 - QG2 ILE 56 14.286% * 0.2880% (0.76 0.02 0.02) = 0.288% HN ALA 84 - QG2 ILE 56 14.286% * 0.1048% (0.28 0.02 0.02) = 0.105% Peak 2498 (3.86, 1.28, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.791, support = 1.54, residual support = 1.52: T HB THR 39 - QB ALA 34 11.111% * 82.0938% (0.80 10.00 1.69 1.79) = 82.094% kept QB SER 13 - QB ALA 34 11.111% * 5.7622% (0.83 1.00 1.15 0.47) = 5.762% kept HB3 SER 82 - QB ALA 34 11.111% * 4.6010% (0.89 1.00 0.86 0.15) = 4.601% kept HA GLN 30 - QB ALA 34 11.111% * 2.6765% (0.44 1.00 1.01 0.76) = 2.676% kept HA ILE 89 - QB ALA 34 11.111% * 1.6805% (0.69 1.00 0.41 0.02) = 1.681% kept HB3 SER 37 - QB ALA 34 11.111% * 1.6805% (0.69 1.00 0.41 0.02) = 1.681% kept HD3 PRO 52 - QB ALA 34 11.111% * 1.3977% (0.51 1.00 0.45 0.02) = 1.398% kept HB2 CYS 53 - QB ALA 34 11.111% * 0.0671% (0.14 1.00 0.08 0.02) = 0.067% HB THR 118 - QB ALA 34 11.111% * 0.0407% (0.34 1.00 0.02 0.02) = 0.041% Peak 2499 (3.63, 1.28, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.651, support = 1.64, residual support = 8.52: HA LEU 31 - QB ALA 34 100.000% *100.0000% (0.65 1.64 8.52) = 100.000% kept Peak 2500 (0.77, 1.28, 18.57 ppm): 7 chemical-shift based assignments, quality = 0.747, support = 1.66, residual support = 1.93: T QG1 VAL 41 - QB ALA 34 14.286% * 87.8224% (0.75 10.00 1.67 1.15) = 87.822% kept HG LEU 31 - QB ALA 34 14.286% * 10.7730% (0.83 1.00 1.85 8.52) = 10.773% kept T QD1 ILE 56 - QB ALA 34 14.286% * 0.6641% (0.47 10.00 0.02 0.02) = 0.664% T QG2 VAL 18 - QB ALA 34 14.286% * 0.5189% (0.37 10.00 0.02 0.02) = 0.519% QD2 LEU 73 - QB ALA 34 14.286% * 0.1011% (0.72 1.00 0.02 0.02) = 0.101% QG1 VAL 43 - QB ALA 34 14.286% * 0.0817% (0.58 1.00 0.02 0.02) = 0.082% QG2 THR 46 - QB ALA 34 14.286% * 0.0390% (0.28 1.00 0.02 0.02) = 0.039% Peak 2501 (8.38, 1.28, 18.57 ppm): 4 chemical-shift based assignments, quality = 0.678, support = 2.43, residual support = 8.82: HN ASN 35 - QB ALA 34 25.000% * 67.6117% (0.62 3.20 12.70) = 67.612% kept HN ALA 12 - QB ALA 34 25.000% * 27.8628% (0.89 0.91 0.50) = 27.863% kept HN LEU 115 - QB ALA 34 25.000% * 4.3353% (0.28 0.46 2.18) = 4.335% kept HN PHE 97 - QB ALA 34 25.000% * 0.1901% (0.28 0.02 0.02) = 0.190% Peak 2502 (8.09, 1.28, 18.57 ppm): 4 chemical-shift based assignments, quality = 0.59, support = 3.09, residual support = 16.8: O HN ALA 34 - QB ALA 34 25.000% * 93.0891% (0.58 10.0 3.26 18.06) = 93.089% kept HN LEU 80 - QB ALA 34 25.000% * 5.3571% (0.69 1.0 0.97 0.02) = 5.357% kept HN CYS 53 - QB ALA 34 25.000% * 1.5138% (0.85 1.0 0.22 0.02) = 1.514% kept HN THR 26 - QB ALA 34 25.000% * 0.0400% (0.25 1.0 0.02 0.02) = 0.040% Peak 2503 (8.08, 4.13, 54.46 ppm): 8 chemical-shift based assignments, quality = 0.863, support = 2.98, residual support = 17.2: O HN ALA 34 - HA ALA 34 12.500% * 95.3714% (0.87 10.0 3.09 18.06) = 95.371% kept HN LEU 80 - HA ALA 34 12.500% * 4.1682% (0.89 1.0 0.85 0.02) = 4.168% kept HN ALA 34 - HA ALA 124 12.500% * 0.2154% (0.20 1.0 0.20 0.02) = 0.215% HN LEU 80 - HA ALA 124 12.500% * 0.0963% (0.21 1.0 0.09 0.02) = 0.096% HN CYS 53 - HA ALA 34 12.500% * 0.0935% (0.85 1.0 0.02 0.02) = 0.093% HN GLN 32 - HA ALA 34 12.500% * 0.0275% (0.25 1.0 0.02 0.17) = 0.027% HN CYS 53 - HA ALA 124 12.500% * 0.0215% (0.19 1.0 0.02 0.02) = 0.021% HN GLN 32 - HA ALA 124 12.500% * 0.0063% (0.06 1.0 0.02 0.02) = 0.006% Peak 2504 (3.87, 4.13, 54.46 ppm): 16 chemical-shift based assignments, quality = 0.747, support = 0.911, residual support = 1.0: HB THR 39 - HA ALA 34 6.250% * 45.7351% (0.88 1.23 1.79) = 45.735% kept QB SER 13 - HA ALA 34 6.250% * 28.4467% (0.87 0.78 0.47) = 28.447% kept HB3 SER 82 - HA ALA 34 6.250% * 12.1468% (0.65 0.44 0.15) = 12.147% kept HD3 PRO 52 - HA ALA 34 6.250% * 6.3825% (0.20 0.75 0.02) = 6.383% kept HA GLN 30 - HA ALA 34 6.250% * 4.1765% (0.16 0.63 0.76) = 4.177% kept HA ILE 89 - HA ALA 34 6.250% * 0.7578% (0.89 0.02 0.02) = 0.758% HB3 SER 37 - HA ALA 34 6.250% * 0.7578% (0.89 0.02 0.02) = 0.758% HB THR 118 - HA ALA 34 6.250% * 0.5804% (0.69 0.02 0.02) = 0.580% HA ILE 89 - HA ALA 124 6.250% * 0.1740% (0.21 0.02 0.02) = 0.174% HB3 SER 37 - HA ALA 124 6.250% * 0.1740% (0.21 0.02 0.02) = 0.174% HB THR 39 - HA ALA 124 6.250% * 0.1709% (0.20 0.02 0.02) = 0.171% QB SER 13 - HA ALA 124 6.250% * 0.1683% (0.20 0.02 0.02) = 0.168% HB THR 118 - HA ALA 124 6.250% * 0.1332% (0.16 0.02 0.02) = 0.133% HB3 SER 82 - HA ALA 124 6.250% * 0.1266% (0.15 0.02 0.02) = 0.127% HD3 PRO 52 - HA ALA 124 6.250% * 0.0388% (0.05 0.02 0.02) = 0.039% HA GLN 30 - HA ALA 124 6.250% * 0.0305% (0.04 0.02 0.02) = 0.031% Peak 2505 (4.39, 2.95, 38.12 ppm): 18 chemical-shift based assignments, quality = 0.875, support = 3.85, residual support = 46.9: O T HA ASN 35 - HB2 ASN 35 5.556% * 97.5620% (0.90 10.0 10.00 3.95 48.03) = 97.562% kept T HA LEU 40 - HB2 ASN 35 5.556% * 0.7037% (0.65 1.0 10.00 0.02 0.02) = 0.704% T HA GLU- 15 - HB2 ASN 35 5.556% * 0.4877% (0.45 1.0 10.00 0.02 0.02) = 0.488% T HA ASN 35 - HB2 ASN 28 5.556% * 0.3035% (0.28 1.0 10.00 0.02 0.14) = 0.303% T HA LEU 40 - HB2 ASN 28 5.556% * 0.2189% (0.20 1.0 10.00 0.02 0.02) = 0.219% T HA GLU- 15 - HB2 ASN 28 5.556% * 0.1517% (0.14 1.0 10.00 0.02 0.02) = 0.152% HA LEU 123 - HB2 ASN 35 5.556% * 0.1066% (0.98 1.0 1.00 0.02 0.02) = 0.107% HA ILE 56 - HB2 ASN 35 5.556% * 0.1004% (0.92 1.0 1.00 0.02 0.02) = 0.100% HA LYS+ 99 - HB2 ASN 35 5.556% * 0.0831% (0.76 1.0 1.00 0.02 0.02) = 0.083% HA PRO 58 - HB2 ASN 35 5.556% * 0.0530% (0.49 1.0 1.00 0.02 0.02) = 0.053% HA SER 13 - HB2 ASN 35 5.556% * 0.0488% (0.45 1.0 1.00 0.02 0.02) = 0.049% HA ASP- 113 - HB2 ASN 35 5.556% * 0.0447% (0.41 1.0 1.00 0.02 0.02) = 0.045% HA LEU 123 - HB2 ASN 28 5.556% * 0.0332% (0.30 1.0 1.00 0.02 0.02) = 0.033% HA ILE 56 - HB2 ASN 28 5.556% * 0.0312% (0.29 1.0 1.00 0.02 0.10) = 0.031% HA LYS+ 99 - HB2 ASN 28 5.556% * 0.0259% (0.24 1.0 1.00 0.02 0.11) = 0.026% HA PRO 58 - HB2 ASN 28 5.556% * 0.0165% (0.15 1.0 1.00 0.02 0.02) = 0.016% HA SER 13 - HB2 ASN 28 5.556% * 0.0152% (0.14 1.0 1.00 0.02 0.02) = 0.015% HA ASP- 113 - HB2 ASN 28 5.556% * 0.0139% (0.13 1.0 1.00 0.02 0.02) = 0.014% Peak 2506 (8.35, 2.95, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.546, support = 5.05, residual support = 46.0: O HN ASN 35 - HB2 ASN 35 10.000% * 95.6995% (0.57 10.0 5.25 48.03) = 95.700% kept HN ASN 35 - HB2 ASN 28 10.000% * 1.3869% (0.18 1.0 0.93 0.14) = 1.387% kept HE1 HIS 122 - HB2 ASN 28 10.000% * 1.1923% (0.15 1.0 0.93 0.58) = 1.192% kept HN LYS+ 99 - HB2 ASN 28 10.000% * 0.7239% (0.18 1.0 0.49 0.11) = 0.724% HN GLU- 14 - HB2 ASN 28 10.000% * 0.7229% (0.11 1.0 0.81 0.45) = 0.723% HN LYS+ 99 - HB2 ASN 35 10.000% * 0.0957% (0.57 1.0 0.02 0.02) = 0.096% HE1 HIS 122 - HB2 ASN 35 10.000% * 0.0823% (0.49 1.0 0.02 0.02) = 0.082% HN GLU- 14 - HB2 ASN 35 10.000% * 0.0577% (0.34 1.0 0.02 0.02) = 0.058% HN ALA 12 - HB2 ASN 35 10.000% * 0.0296% (0.18 1.0 0.02 0.02) = 0.030% HN ALA 12 - HB2 ASN 28 10.000% * 0.0092% (0.05 1.0 0.02 0.02) = 0.009% Peak 2508 (7.37, 2.95, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.997, support = 3.4, residual support = 47.9: O HD21 ASN 35 - HB2 ASN 35 10.000% * 99.7208% (1.00 10.0 3.41 48.03) = 99.721% kept HD2 HIS 22 - HB2 ASN 35 10.000% * 0.0762% (0.76 1.0 0.02 0.02) = 0.076% HD1 TRP 49 - HB2 ASN 35 10.000% * 0.0605% (0.61 1.0 0.02 0.02) = 0.060% HD21 ASN 35 - HB2 ASN 28 10.000% * 0.0310% (0.31 1.0 0.02 0.14) = 0.031% HN LEU 67 - HB2 ASN 35 10.000% * 0.0277% (0.28 1.0 0.02 0.02) = 0.028% HE21 GLN 90 - HB2 ASN 35 10.000% * 0.0249% (0.25 1.0 0.02 0.02) = 0.025% HD2 HIS 22 - HB2 ASN 28 10.000% * 0.0237% (0.24 1.0 0.02 0.02) = 0.024% HD1 TRP 49 - HB2 ASN 28 10.000% * 0.0188% (0.19 1.0 0.02 0.02) = 0.019% HN LEU 67 - HB2 ASN 28 10.000% * 0.0086% (0.09 1.0 0.02 0.02) = 0.009% HE21 GLN 90 - HB2 ASN 28 10.000% * 0.0077% (0.08 1.0 0.02 0.02) = 0.008% Peak 2509 (3.98, 2.95, 38.12 ppm): 24 chemical-shift based assignments, quality = 0.355, support = 2.0, residual support = 4.58: T HA GLU- 29 - HB2 ASN 35 4.167% * 43.6524% (0.34 10.00 1.92 2.91) = 43.652% kept T HA LYS+ 33 - HB2 ASN 35 4.167% * 21.7423% (0.22 10.00 1.46 1.30) = 21.742% kept T HA GLU- 29 - HB2 ASN 28 4.167% * 14.1773% (0.11 10.00 5.17 21.03) = 14.177% kept T HA GLN 32 - HB2 ASN 35 4.167% * 5.8253% (0.99 10.00 0.09 0.02) = 5.825% kept HA ALA 88 - HB2 ASN 35 4.167% * 4.2149% (0.98 1.00 0.64 0.10) = 4.215% kept HA VAL 18 - HB2 ASN 35 4.167% * 3.5690% (0.38 1.00 1.42 1.07) = 3.569% kept HB2 SER 82 - HB2 ASN 35 4.167% * 2.7753% (0.45 1.00 0.93 0.10) = 2.775% kept HA SER 48 - HB2 ASN 35 4.167% * 2.1542% (0.84 1.00 0.39 0.02) = 2.154% kept T HA LYS+ 65 - HB2 ASN 35 4.167% * 0.5990% (0.45 10.00 0.02 0.02) = 0.599% T HA GLN 32 - HB2 ASN 28 4.167% * 0.4119% (0.31 10.00 0.02 0.02) = 0.412% HA ALA 88 - HB2 ASN 28 4.167% * 0.2036% (0.30 1.00 0.10 0.02) = 0.204% T HA LYS+ 65 - HB2 ASN 28 4.167% * 0.1863% (0.14 10.00 0.02 0.02) = 0.186% HD2 PRO 52 - HB2 ASN 35 4.167% * 0.1310% (0.98 1.00 0.02 0.02) = 0.131% T HA LYS+ 33 - HB2 ASN 28 4.167% * 0.0925% (0.07 10.00 0.02 0.02) = 0.093% QB SER 85 - HB2 ASN 35 4.167% * 0.0501% (0.38 1.00 0.02 0.02) = 0.050% HA2 GLY 16 - HB2 ASN 35 4.167% * 0.0501% (0.38 1.00 0.02 0.02) = 0.050% HD2 PRO 52 - HB2 ASN 28 4.167% * 0.0407% (0.30 1.00 0.02 0.02) = 0.041% HA SER 48 - HB2 ASN 28 4.167% * 0.0347% (0.26 1.00 0.02 0.02) = 0.035% HB2 SER 82 - HB2 ASN 28 4.167% * 0.0186% (0.14 1.00 0.02 0.02) = 0.019% HA ALA 120 - HB2 ASN 35 4.167% * 0.0181% (0.14 1.00 0.02 0.02) = 0.018% HA2 GLY 16 - HB2 ASN 28 4.167% * 0.0156% (0.12 1.00 0.02 0.02) = 0.016% QB SER 85 - HB2 ASN 28 4.167% * 0.0156% (0.12 1.00 0.02 0.02) = 0.016% HA VAL 18 - HB2 ASN 28 4.167% * 0.0156% (0.12 1.00 0.02 0.02) = 0.016% HA ALA 120 - HB2 ASN 28 4.167% * 0.0056% (0.04 1.00 0.02 0.02) = 0.006% Peak 2510 (2.15, 2.86, 38.12 ppm): 6 chemical-shift based assignments, quality = 0.91, support = 3.15, residual support = 20.6: QB GLU- 36 - HB3 ASN 35 16.667% * 57.6241% (0.99 4.36 33.91) = 57.624% kept HB3 GLU- 29 - HB3 ASN 35 16.667% * 22.4601% (0.92 1.82 2.91) = 22.460% kept HG3 GLU- 29 - HB3 ASN 35 16.667% * 11.7383% (0.57 1.55 2.91) = 11.738% kept HB3 GLU- 79 - HB3 ASN 35 16.667% * 6.5225% (0.97 0.51 0.29) = 6.523% kept HB2 LYS+ 38 - HB3 ASN 35 16.667% * 1.4510% (0.18 0.62 0.02) = 1.451% kept HB2 GLN 90 - HB3 ASN 35 16.667% * 0.2039% (0.76 0.02 0.02) = 0.204% Peak 2511 (2.15, 2.95, 38.12 ppm): 12 chemical-shift based assignments, quality = 0.74, support = 3.41, residual support = 19.9: QB GLU- 36 - HB2 ASN 35 8.333% * 45.2562% (0.99 1.00 4.87 33.91) = 45.256% kept HB3 GLU- 29 - HB2 ASN 35 8.333% * 12.7882% (0.92 1.00 1.48 2.91) = 12.788% kept HB3 GLU- 29 - HB2 ASN 28 8.333% * 11.7663% (0.29 1.00 4.37 21.03) = 11.766% kept HG3 GLU- 29 - HB2 ASN 35 8.333% * 9.2020% (0.57 1.00 1.73 2.91) = 9.202% kept T HB3 GLU- 79 - HB2 ASN 28 8.333% * 8.1347% (0.30 10.00 0.29 0.02) = 8.135% kept HG3 GLU- 29 - HB2 ASN 28 8.333% * 6.8898% (0.18 1.00 4.17 21.03) = 6.890% kept HB3 GLU- 79 - HB2 ASN 35 8.333% * 5.2725% (0.97 1.00 0.58 0.29) = 5.272% kept T HB2 GLN 90 - HB2 ASN 28 8.333% * 0.4460% (0.24 10.00 0.02 0.02) = 0.446% HB2 GLN 90 - HB2 ASN 35 8.333% * 0.1434% (0.76 1.00 0.02 0.02) = 0.143% QB GLU- 36 - HB2 ASN 28 8.333% * 0.0578% (0.31 1.00 0.02 0.02) = 0.058% HB2 LYS+ 38 - HB2 ASN 35 8.333% * 0.0329% (0.18 1.00 0.02 0.02) = 0.033% HB2 LYS+ 38 - HB2 ASN 28 8.333% * 0.0102% (0.05 1.00 0.02 0.80) = 0.010% Peak 2512 (4.00, 2.86, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.962, support = 1.05, residual support = 1.26: T HA VAL 18 - HB3 ASN 35 10.000% * 62.0348% (1.00 10.00 0.81 1.07) = 62.035% kept HA GLU- 29 - HB3 ASN 35 10.000% * 16.0973% (0.99 1.00 2.12 2.91) = 16.097% kept HA LYS+ 33 - HB3 ASN 35 10.000% * 9.0520% (0.92 1.00 1.28 1.30) = 9.052% kept HB2 SER 82 - HB3 ASN 35 10.000% * 5.8446% (1.00 1.00 0.76 0.10) = 5.845% kept HA SER 48 - HB3 ASN 35 10.000% * 3.2535% (0.76 1.00 0.56 0.02) = 3.253% kept HA ALA 88 - HB3 ASN 35 10.000% * 3.1903% (0.53 1.00 0.79 0.10) = 3.190% kept HA GLN 32 - HB3 ASN 35 10.000% * 0.2819% (0.49 1.00 0.08 0.02) = 0.282% HA GLN 116 - HB3 ASN 35 10.000% * 0.0991% (0.65 1.00 0.02 0.02) = 0.099% HA VAL 70 - HB3 ASN 35 10.000% * 0.0991% (0.65 1.00 0.02 0.02) = 0.099% HD2 PRO 52 - HB3 ASN 35 10.000% * 0.0473% (0.31 1.00 0.02 0.02) = 0.047% Peak 2513 (4.39, 2.86, 38.12 ppm): 9 chemical-shift based assignments, quality = 0.892, support = 3.64, residual support = 47.8: O HA ASN 35 - HB3 ASN 35 11.111% * 99.4336% (0.90 10.0 3.66 48.03) = 99.434% kept HA LEU 123 - HB3 ASN 35 11.111% * 0.1087% (0.98 1.0 0.02 0.02) = 0.109% HA ILE 56 - HB3 ASN 35 11.111% * 0.1023% (0.92 1.0 0.02 0.02) = 0.102% HA LYS+ 99 - HB3 ASN 35 11.111% * 0.0847% (0.76 1.0 0.02 0.02) = 0.085% HA LEU 40 - HB3 ASN 35 11.111% * 0.0717% (0.65 1.0 0.02 0.02) = 0.072% HA PRO 58 - HB3 ASN 35 11.111% * 0.0540% (0.49 1.0 0.02 0.02) = 0.054% HA SER 13 - HB3 ASN 35 11.111% * 0.0497% (0.45 1.0 0.02 0.02) = 0.050% HA GLU- 15 - HB3 ASN 35 11.111% * 0.0497% (0.45 1.0 0.02 0.02) = 0.050% HA ASP- 113 - HB3 ASN 35 11.111% * 0.0456% (0.41 1.0 0.02 0.02) = 0.046% Peak 2514 (7.37, 2.86, 38.12 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.11, residual support = 47.9: O HD21 ASN 35 - HB3 ASN 35 20.000% * 99.8105% (1.00 10.0 3.11 48.03) = 99.811% kept HD2 HIS 22 - HB3 ASN 35 20.000% * 0.0763% (0.76 1.0 0.02 0.02) = 0.076% HD1 TRP 49 - HB3 ASN 35 20.000% * 0.0605% (0.61 1.0 0.02 0.02) = 0.061% HN LEU 67 - HB3 ASN 35 20.000% * 0.0278% (0.28 1.0 0.02 0.02) = 0.028% HE21 GLN 90 - HB3 ASN 35 20.000% * 0.0249% (0.25 1.0 0.02 0.02) = 0.025% Peak 2515 (7.76, 2.86, 38.12 ppm): 5 chemical-shift based assignments, quality = 0.94, support = 4.4, residual support = 24.6: HN GLU- 36 - HB3 ASN 35 20.000% * 72.0937% (0.97 5.77 33.91) = 72.094% kept HN LYS+ 102 - HB3 ASN 35 20.000% * 11.7323% (0.84 1.09 0.71) = 11.732% kept HD1 TRP 87 - HB3 ASN 35 20.000% * 8.1451% (0.92 0.68 0.27) = 8.145% kept HN THR 39 - HB3 ASN 35 20.000% * 7.9490% (0.90 0.69 0.30) = 7.949% kept HN TRP 27 - HB3 ASN 35 20.000% * 0.0799% (0.31 0.02 0.02) = 0.080% Peak 2516 (8.37, 2.86, 38.12 ppm): 2 chemical-shift based assignments, quality = 0.964, support = 5.11, residual support = 47.5: O HN ASN 35 - HB3 ASN 35 50.000% * 98.8735% (0.97 10.0 5.17 48.03) = 98.873% kept HN ALA 12 - HB3 ASN 35 50.000% * 1.1265% (0.87 1.0 0.25 0.02) = 1.127% kept Peak 2517 (6.53, 2.86, 38.12 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 3.11, residual support = 48.0: O HD22 ASN 35 - HB3 ASN 35 100.000% *100.0000% (0.99 10.0 3.11 48.03) = 100.000% kept Peak 2518 (7.77, 2.95, 38.12 ppm): 8 chemical-shift based assignments, quality = 0.861, support = 4.12, residual support = 23.2: HN GLU- 36 - HB2 ASN 35 12.500% * 67.8096% (0.92 5.56 33.91) = 67.810% kept HN LYS+ 102 - HB2 ASN 35 12.500% * 15.6618% (1.00 1.19 0.71) = 15.662% kept HN THR 39 - HB2 ASN 35 12.500% * 7.1890% (0.53 1.03 0.30) = 7.189% kept HD1 TRP 87 - HB2 ASN 35 12.500% * 6.3989% (0.57 0.86 0.27) = 6.399% kept HD1 TRP 87 - HB2 ASN 28 12.500% * 2.7396% (0.18 1.18 0.30) = 2.740% kept HN LYS+ 102 - HB2 ASN 28 12.500% * 0.0820% (0.31 0.02 0.02) = 0.082% HN GLU- 36 - HB2 ASN 28 12.500% * 0.0759% (0.29 0.02 0.02) = 0.076% HN THR 39 - HB2 ASN 28 12.500% * 0.0432% (0.16 0.02 0.02) = 0.043% Peak 2519 (4.09, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.83, support = 5.01, residual support = 71.9: O T HA GLU- 36 - QB GLU- 36 10.000% * 99.4140% (0.84 10.0 10.00 5.04 72.28) = 99.414% kept T HA GLU- 36 - HB3 GLU- 29 10.000% * 0.3080% (0.26 1.0 10.00 0.02 0.10) = 0.308% HA LYS+ 81 - QB GLU- 36 10.000% * 0.0864% (0.73 1.0 1.00 0.02 0.02) = 0.086% HA LYS+ 66 - QB GLU- 36 10.000% * 0.0626% (0.53 1.0 1.00 0.02 0.02) = 0.063% HA ALA 124 - QB GLU- 36 10.000% * 0.0367% (0.31 1.0 1.00 0.02 0.02) = 0.037% HA LYS+ 81 - HB3 GLU- 29 10.000% * 0.0268% (0.22 1.0 1.00 0.02 0.02) = 0.027% HA ARG+ 54 - QB GLU- 36 10.000% * 0.0265% (0.22 1.0 1.00 0.02 0.02) = 0.026% HA LYS+ 66 - HB3 GLU- 29 10.000% * 0.0194% (0.16 1.0 1.00 0.02 0.02) = 0.019% HA ALA 124 - HB3 GLU- 29 10.000% * 0.0114% (0.10 1.0 1.00 0.02 0.02) = 0.011% HA ARG+ 54 - HB3 GLU- 29 10.000% * 0.0082% (0.07 1.0 1.00 0.02 0.02) = 0.008% Peak 2520 (7.93, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.455, support = 3.06, residual support = 11.2: HN SER 37 - QB GLU- 36 10.000% * 81.5230% (0.45 3.69 13.63) = 81.523% kept HN ILE 89 - QB GLU- 36 10.000% * 12.7698% (0.65 0.40 0.81) = 12.770% kept HN LYS+ 33 - QB GLU- 36 10.000% * 2.4891% (0.28 0.18 0.02) = 2.489% kept HN CYS 21 - QB GLU- 36 10.000% * 0.9515% (0.97 0.02 0.12) = 0.952% HN ILE 119 - QB GLU- 36 10.000% * 0.8553% (0.87 0.02 0.02) = 0.855% HN SER 37 - HB3 GLU- 29 10.000% * 0.5690% (0.14 0.08 0.02) = 0.569% HN CYS 21 - HB3 GLU- 29 10.000% * 0.2948% (0.30 0.02 0.02) = 0.295% HN ILE 119 - HB3 GLU- 29 10.000% * 0.2650% (0.27 0.02 0.02) = 0.265% HN ILE 89 - HB3 GLU- 29 10.000% * 0.1976% (0.20 0.02 0.02) = 0.198% HN LYS+ 33 - HB3 GLU- 29 10.000% * 0.0849% (0.09 0.02 0.02) = 0.085% Peak 2521 (7.77, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.675, support = 5.76, residual support = 62.2: O HN GLU- 36 - QB GLU- 36 10.000% * 85.8814% (0.69 10.0 6.48 72.28) = 85.881% kept HN LYS+ 102 - QB GLU- 36 10.000% * 7.8857% (0.87 1.0 1.45 0.64) = 7.886% kept HN THR 39 - QB GLU- 36 10.000% * 3.0124% (0.28 1.0 1.73 0.92) = 3.012% kept HD1 TRP 87 - QB GLU- 36 10.000% * 1.8131% (0.31 1.0 0.94 0.02) = 1.813% kept HN GLU- 36 - HB3 GLU- 29 10.000% * 1.3103% (0.21 1.0 0.98 0.10) = 1.310% kept HN LYS+ 102 - HB3 GLU- 29 10.000% * 0.0336% (0.27 1.0 0.02 0.02) = 0.034% HN ASP- 105 - QB GLU- 36 10.000% * 0.0312% (0.25 1.0 0.02 0.02) = 0.031% HD1 TRP 87 - HB3 GLU- 29 10.000% * 0.0120% (0.10 1.0 0.02 0.52) = 0.012% HN THR 39 - HB3 GLU- 29 10.000% * 0.0108% (0.09 1.0 0.02 0.02) = 0.011% HN ASP- 105 - HB3 GLU- 29 10.000% * 0.0097% (0.08 1.0 0.02 0.02) = 0.010% Peak 2522 (7.78, 2.46, 36.40 ppm): 3 chemical-shift based assignments, quality = 0.313, support = 3.72, residual support = 56.1: HN GLU- 36 - HG2 GLU- 36 33.333% * 77.3788% (0.28 4.58 72.28) = 77.379% kept HN LYS+ 102 - HG2 GLU- 36 33.333% * 21.8348% (0.45 0.80 0.64) = 21.835% kept HN ASP- 105 - HG2 GLU- 36 33.333% * 0.7863% (0.65 0.02 0.02) = 0.786% Peak 2523 (7.77, 2.31, 36.40 ppm): 10 chemical-shift based assignments, quality = 0.676, support = 3.55, residual support = 52.3: HN GLU- 36 - HG3 GLU- 36 10.000% * 72.0756% (0.69 4.58 72.28) = 72.076% kept HN LYS+ 102 - HG3 GLU- 36 10.000% * 17.5732% (0.87 0.88 0.64) = 17.573% kept HN THR 39 - HG3 GLU- 36 10.000% * 7.3866% (0.28 1.16 0.92) = 7.387% kept HD1 TRP 87 - HG3 GLU- 36 10.000% * 2.7139% (0.31 0.38 0.02) = 2.714% kept HN ASP- 105 - HG3 GLU- 36 10.000% * 0.1143% (0.25 0.02 0.02) = 0.114% HN LYS+ 102 - QB MET 11 10.000% * 0.0495% (0.11 0.02 0.02) = 0.050% HN GLU- 36 - QB MET 11 10.000% * 0.0392% (0.09 0.02 0.02) = 0.039% HD1 TRP 87 - QB MET 11 10.000% * 0.0176% (0.04 0.02 0.02) = 0.018% HN THR 39 - QB MET 11 10.000% * 0.0159% (0.03 0.02 0.02) = 0.016% HN ASP- 105 - QB MET 11 10.000% * 0.0142% (0.03 0.02 0.02) = 0.014% Peak 2524 (7.78, 4.10, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.298, support = 5.39, residual support = 63.6: O HN GLU- 36 - HA GLU- 36 33.333% * 87.8773% (0.28 10.0 5.90 72.28) = 87.877% kept HN LYS+ 102 - HA GLU- 36 33.333% * 11.9182% (0.45 1.0 1.68 0.64) = 11.918% kept HN ASP- 105 - HA GLU- 36 33.333% * 0.2045% (0.65 1.0 0.02 0.02) = 0.204% Peak 2525 (7.91, 4.03, 64.19 ppm): 4 chemical-shift based assignments, quality = 0.975, support = 3.46, residual support = 26.1: O HN SER 37 - HB2 SER 37 25.000% * 94.2075% (0.98 10.0 3.63 27.67) = 94.208% kept HN ILE 119 - HB2 SER 37 25.000% * 4.0067% (0.87 1.0 0.96 1.56) = 4.007% kept HN ILE 89 - HB2 SER 37 25.000% * 1.7463% (0.99 1.0 0.37 0.02) = 1.746% kept HN CYS 21 - HB2 SER 37 25.000% * 0.0395% (0.41 1.0 0.02 0.02) = 0.040% Peak 2526 (8.29, 3.88, 64.19 ppm): 8 chemical-shift based assignments, quality = 0.706, support = 0.134, residual support = 0.02: HN GLU- 29 - HB3 SER 37 12.500% * 61.1687% (0.82 0.19 0.02) = 61.169% kept HN GLU- 29 - QB SER 13 12.500% * 21.0990% (0.63 0.08 0.02) = 21.099% kept HN ASP- 86 - HB3 SER 37 12.500% * 4.3581% (0.54 0.02 0.02) = 4.358% kept HN GLN 30 - HB3 SER 37 12.500% * 3.8141% (0.47 0.02 0.02) = 3.814% kept HN ASP- 86 - QB SER 13 12.500% * 3.3350% (0.41 0.02 0.02) = 3.335% kept HN GLN 30 - QB SER 13 12.500% * 2.9187% (0.36 0.02 0.02) = 2.919% kept HN VAL 18 - HB3 SER 37 12.500% * 1.8731% (0.23 0.02 0.02) = 1.873% kept HN VAL 18 - QB SER 13 12.500% * 1.4334% (0.18 0.02 0.02) = 1.433% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2527 (7.88, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 6.06, residual support = 171.9: O HN LYS+ 38 - HA LYS+ 38 10.000% * 91.9149% (0.92 10.0 6.11 185.76) = 91.915% kept HN SER 37 - HA LYS+ 38 10.000% * 7.3896% (0.25 1.0 5.95 15.52) = 7.390% kept HN ARG+ 54 - HA LYS+ 38 10.000% * 0.6483% (0.49 1.0 0.27 0.67) = 0.648% HN ASP- 62 - HA LYS+ 38 10.000% * 0.0197% (0.20 1.0 0.02 0.02) = 0.020% HN LEU 31 - HA LYS+ 38 10.000% * 0.0154% (0.15 1.0 0.02 0.02) = 0.015% HN LYS+ 38 - HA GLU- 100 10.000% * 0.0056% (0.06 1.0 0.02 0.26) = 0.006% HN ARG+ 54 - HA GLU- 100 10.000% * 0.0029% (0.03 1.0 0.02 0.02) = 0.003% HN SER 37 - HA GLU- 100 10.000% * 0.0015% (0.02 1.0 0.02 0.02) = 0.002% HN ASP- 62 - HA GLU- 100 10.000% * 0.0012% (0.01 1.0 0.02 0.02) = 0.001% HN LEU 31 - HA GLU- 100 10.000% * 0.0009% (0.01 1.0 0.02 0.02) = 0.001% Peak 2528 (7.75, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.899, support = 5.34, residual support = 18.4: O HN THR 39 - HA LYS+ 38 10.000% * 85.1257% (0.92 10.0 5.98 21.16) = 85.126% kept HN GLU- 36 - HA LYS+ 38 10.000% * 6.1838% (0.95 1.0 1.42 1.59) = 6.184% kept HN TRP 27 - HA LYS+ 38 10.000% * 4.4360% (0.34 1.0 2.82 4.89) = 4.436% kept HD1 TRP 87 - HA LYS+ 38 10.000% * 4.1586% (0.95 1.0 0.95 0.72) = 4.159% kept HN LYS+ 102 - HA LYS+ 38 10.000% * 0.0738% (0.80 1.0 0.02 0.54) = 0.074% HD1 TRP 87 - HA GLU- 100 10.000% * 0.0053% (0.06 1.0 0.02 0.02) = 0.005% HN GLU- 36 - HA GLU- 100 10.000% * 0.0053% (0.06 1.0 0.02 0.02) = 0.005% HN THR 39 - HA GLU- 100 10.000% * 0.0051% (0.06 1.0 0.02 0.02) = 0.005% HN LYS+ 102 - HA GLU- 100 10.000% * 0.0045% (0.05 1.0 0.02 0.02) = 0.004% HN TRP 27 - HA GLU- 100 10.000% * 0.0019% (0.02 1.0 0.02 0.02) = 0.002% Peak 2529 (7.91, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 4.74, residual support = 14.3: HN SER 37 - HB2 LYS+ 38 25.000% * 92.3049% (1.00 5.11 15.52) = 92.305% kept HN ILE 89 - HB2 LYS+ 38 25.000% * 7.2814% (0.97 0.42 0.02) = 7.281% kept HN ILE 119 - HB2 LYS+ 38 25.000% * 0.2901% (0.80 0.02 0.02) = 0.290% HN CYS 21 - HB2 LYS+ 38 25.000% * 0.1236% (0.34 0.02 0.02) = 0.124% Peak 2530 (7.77, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.555, support = 4.11, residual support = 13.5: HN THR 39 - HB2 LYS+ 38 25.000% * 61.4238% (0.45 5.94 21.16) = 61.424% kept HN GLU- 36 - HB2 LYS+ 38 25.000% * 24.7495% (0.87 1.24 1.59) = 24.749% kept HD1 TRP 87 - HB2 LYS+ 38 25.000% * 13.3744% (0.49 1.19 0.72) = 13.374% kept HN LYS+ 102 - HB2 LYS+ 38 25.000% * 0.4523% (0.98 0.02 0.54) = 0.452% Peak 2531 (7.89, 1.32, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.667, support = 5.3, residual support = 133.9: HN LYS+ 38 - HG2 LYS+ 38 12.500% * 69.8000% (0.80 5.70 185.76) = 69.800% kept HN SER 37 - HG2 LYS+ 38 12.500% * 27.3592% (0.38 4.77 15.52) = 27.359% kept HN ILE 89 - HG2 LYS+ 38 12.500% * 2.2548% (0.22 0.66 0.02) = 2.255% kept HN ARG+ 54 - HG2 LYS+ 38 12.500% * 0.4411% (0.34 0.08 0.67) = 0.441% HN LYS+ 38 - HG2 LYS+ 99 12.500% * 0.0667% (0.22 0.02 0.62) = 0.067% HN SER 37 - HG2 LYS+ 99 12.500% * 0.0313% (0.10 0.02 0.02) = 0.031% HN ARG+ 54 - HG2 LYS+ 99 12.500% * 0.0284% (0.09 0.02 0.02) = 0.028% HN ILE 89 - HG2 LYS+ 99 12.500% * 0.0185% (0.06 0.02 0.02) = 0.019% Peak 2532 (7.89, 1.26, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.65, support = 5.35, residual support = 126.4: HN LYS+ 38 - HG3 LYS+ 38 12.500% * 65.7290% (0.80 5.85 185.76) = 65.729% kept HN SER 37 - HG3 LYS+ 38 12.500% * 27.6576% (0.38 5.25 15.52) = 27.658% kept HN ARG+ 54 - HG3 LYS+ 38 12.500% * 4.1148% (0.34 0.86 0.67) = 4.115% kept HN ILE 89 - HG3 LYS+ 38 12.500% * 2.4477% (0.22 0.78 0.02) = 2.448% kept HN LYS+ 38 - HG3 LYS+ 99 12.500% * 0.0235% (0.08 0.02 0.62) = 0.023% HN SER 37 - HG3 LYS+ 99 12.500% * 0.0110% (0.04 0.02 0.02) = 0.011% HN ARG+ 54 - HG3 LYS+ 99 12.500% * 0.0100% (0.04 0.02 0.02) = 0.010% HN ILE 89 - HG3 LYS+ 99 12.500% * 0.0065% (0.02 0.02 0.02) = 0.007% Peak 2533 (7.75, 4.27, 62.55 ppm): 12 chemical-shift based assignments, quality = 0.929, support = 3.31, residual support = 27.6: O HN THR 39 - HA THR 39 8.333% * 93.5183% (0.97 10.0 3.35 28.34) = 93.518% kept HN LYS+ 102 - HA ILE 103 8.333% * 4.5082% (0.24 1.0 3.88 24.34) = 4.508% kept HD1 TRP 87 - HA THR 39 8.333% * 1.6096% (0.98 1.0 0.34 0.02) = 1.610% kept HN GLU- 36 - HA THR 39 8.333% * 0.0869% (0.90 1.0 0.02 0.92) = 0.087% HN LYS+ 102 - HA THR 39 8.333% * 0.0704% (0.73 1.0 0.02 0.02) = 0.070% HN TRP 27 - HA ILE 103 8.333% * 0.0558% (0.14 1.0 0.08 0.02) = 0.056% HN TRP 27 - HA THR 39 8.333% * 0.0398% (0.41 1.0 0.02 0.02) = 0.040% HD1 TRP 87 - HA ILE 103 8.333% * 0.0314% (0.32 1.0 0.02 0.16) = 0.031% HN THR 39 - HA ILE 103 8.333% * 0.0309% (0.32 1.0 0.02 0.02) = 0.031% HN GLU- 36 - HA ILE 103 8.333% * 0.0287% (0.30 1.0 0.02 0.02) = 0.029% HN ALA 91 - HA THR 39 8.333% * 0.0150% (0.15 1.0 0.02 0.02) = 0.015% HN ALA 91 - HA ILE 103 8.333% * 0.0049% (0.05 1.0 0.02 0.21) = 0.005% Peak 2534 (8.87, 4.27, 62.55 ppm): 4 chemical-shift based assignments, quality = 0.565, support = 4.25, residual support = 21.6: O HN LEU 40 - HA THR 39 25.000% * 99.8247% (0.57 10.0 4.26 21.65) = 99.825% kept HN GLY 101 - HA THR 39 25.000% * 0.1069% (0.61 1.0 0.02 0.02) = 0.107% HN GLY 101 - HA ILE 103 25.000% * 0.0353% (0.20 1.0 0.02 0.02) = 0.035% HN LEU 40 - HA ILE 103 25.000% * 0.0330% (0.19 1.0 0.02 0.02) = 0.033% Peak 2535 (7.75, 3.86, 70.88 ppm): 6 chemical-shift based assignments, quality = 0.963, support = 3.24, residual support = 27.8: O HN THR 39 - HB THR 39 16.667% * 98.0893% (0.97 10.0 3.30 28.34) = 98.089% kept HD1 TRP 87 - HB THR 39 16.667% * 1.6883% (0.98 1.0 0.34 0.02) = 1.688% kept HN GLU- 36 - HB THR 39 16.667% * 0.0912% (0.90 1.0 0.02 0.92) = 0.091% HN LYS+ 102 - HB THR 39 16.667% * 0.0738% (0.73 1.0 0.02 0.02) = 0.074% HN TRP 27 - HB THR 39 16.667% * 0.0418% (0.41 1.0 0.02 0.02) = 0.042% HN ALA 91 - HB THR 39 16.667% * 0.0157% (0.15 1.0 0.02 0.02) = 0.016% Peak 2536 (8.88, 3.86, 70.88 ppm): 2 chemical-shift based assignments, quality = 0.979, support = 4.16, residual support = 21.6: HN LEU 40 - HB THR 39 50.000% * 99.9142% (0.98 4.16 21.65) = 99.914% kept HN GLY 101 - HB THR 39 50.000% * 0.0858% (0.18 0.02 0.02) = 0.086% Peak 2539 (8.16, 1.26, 21.81 ppm): 15 chemical-shift based assignments, quality = 0.51, support = 0.056, residual support = 0.0332: HN GLU- 114 - QG2 THR 23 6.667% * 24.9981% (0.48 0.10 0.02) = 24.998% kept HN LEU 71 - QG2 THR 39 6.667% * 24.7194% (0.60 0.08 0.02) = 24.719% kept HN GLU- 114 - QG2 THR 39 6.667% * 8.6527% (0.85 0.02 0.02) = 8.653% kept HN GLN 116 - QG2 THR 39 6.667% * 7.3734% (0.72 0.02 0.02) = 7.373% kept HN THR 118 - QG2 THR 39 6.667% * 4.9978% (0.49 0.02 0.02) = 4.998% kept HN GLN 116 - QG2 THR 23 6.667% * 4.1375% (0.41 0.02 0.02) = 4.138% kept HN GLU- 114 - QB ALA 91 6.667% * 4.0860% (0.40 0.02 0.02) = 4.086% kept HN GLN 116 - QB ALA 91 6.667% * 3.4819% (0.34 0.02 0.02) = 3.482% kept HN LEU 71 - QG2 THR 23 6.667% * 3.4026% (0.33 0.02 0.02) = 3.403% kept HN PHE 60 - QG2 THR 39 6.667% * 3.0111% (0.30 0.02 0.46) = 3.011% kept HN LEU 71 - QB ALA 91 6.667% * 2.8634% (0.28 0.02 0.02) = 2.863% kept HN THR 118 - QG2 THR 23 6.667% * 2.8045% (0.28 0.02 0.02) = 2.804% kept HN THR 118 - QB ALA 91 6.667% * 2.3600% (0.23 0.02 0.02) = 2.360% kept HN PHE 60 - QG2 THR 23 6.667% * 1.6897% (0.17 0.02 0.02) = 1.690% kept HN PHE 60 - QB ALA 91 6.667% * 1.4219% (0.14 0.02 0.02) = 1.422% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2540 (8.89, 1.26, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 3.71, residual support = 20.5: HN LEU 40 - QG2 THR 39 33.333% * 94.7697% (0.66 3.89 21.65) = 94.770% kept HN LEU 40 - QG2 THR 23 33.333% * 5.0004% (0.37 0.37 0.02) = 5.000% kept HN LEU 40 - QB ALA 91 33.333% * 0.2298% (0.31 0.02 0.02) = 0.230% Peak 2541 (7.74, 1.25, 21.56 ppm): 24 chemical-shift based assignments, quality = 0.584, support = 2.8, residual support = 11.7: O HN ALA 91 - QB ALA 91 4.167% * 85.5806% (0.61 10.0 2.83 10.48) = 85.581% kept HN THR 39 - QG2 THR 39 4.167% * 9.8218% (0.38 1.0 3.68 28.34) = 9.822% kept HN TRP 27 - QB ALA 91 4.167% * 3.0604% (0.92 1.0 0.47 0.02) = 3.060% kept HD1 TRP 87 - QG2 THR 39 4.167% * 0.8629% (0.36 1.0 0.34 0.02) = 0.863% HN THR 39 - QB ALA 91 4.167% * 0.1130% (0.80 1.0 0.02 0.02) = 0.113% HD1 TRP 87 - QB ALA 91 4.167% * 0.1078% (0.76 1.0 0.02 0.02) = 0.108% HN ALA 61 - QB ALA 91 4.167% * 0.0742% (0.53 1.0 0.02 0.02) = 0.074% HN TRP 27 - QG2 THR 39 4.167% * 0.0615% (0.44 1.0 0.02 0.02) = 0.062% HN GLU- 36 - QB ALA 91 4.167% * 0.0530% (0.38 1.0 0.02 0.02) = 0.053% HN ALA 91 - QG2 THR 39 4.167% * 0.0404% (0.29 1.0 0.02 0.02) = 0.040% HE3 TRP 87 - QB ALA 91 4.167% * 0.0352% (0.25 1.0 0.02 0.02) = 0.035% HN ALA 61 - QG2 THR 39 4.167% * 0.0351% (0.25 1.0 0.02 0.02) = 0.035% HN LYS+ 102 - QB ALA 91 4.167% * 0.0314% (0.22 1.0 0.02 0.02) = 0.031% HN GLU- 36 - QG2 THR 39 4.167% * 0.0250% (0.18 1.0 0.02 0.92) = 0.025% HE3 TRP 87 - QG2 THR 39 4.167% * 0.0166% (0.12 1.0 0.02 0.02) = 0.017% HN LYS+ 102 - QG2 THR 39 4.167% * 0.0148% (0.11 1.0 0.02 0.02) = 0.015% HN TRP 27 - QG2 THR 23 4.167% * 0.0137% (0.10 1.0 0.02 0.62) = 0.014% HN THR 39 - QG2 THR 23 4.167% * 0.0119% (0.08 1.0 0.02 0.02) = 0.012% HD1 TRP 87 - QG2 THR 23 4.167% * 0.0113% (0.08 1.0 0.02 0.02) = 0.011% HN ALA 91 - QG2 THR 23 4.167% * 0.0090% (0.06 1.0 0.02 0.02) = 0.009% HN ALA 61 - QG2 THR 23 4.167% * 0.0078% (0.06 1.0 0.02 0.02) = 0.008% HN GLU- 36 - QG2 THR 23 4.167% * 0.0056% (0.04 1.0 0.02 0.02) = 0.006% HE3 TRP 87 - QG2 THR 23 4.167% * 0.0037% (0.03 1.0 0.02 0.02) = 0.004% HN LYS+ 102 - QG2 THR 23 4.167% * 0.0033% (0.02 1.0 0.02 0.02) = 0.003% Peak 2542 (8.47, 1.25, 21.56 ppm): 15 chemical-shift based assignments, quality = 0.831, support = 2.58, residual support = 6.63: HN MET 92 - QB ALA 91 6.667% * 94.9375% (0.87 2.72 6.99) = 94.938% kept HN THR 46 - QG2 THR 39 6.667% * 1.5875% (0.46 0.09 0.02) = 1.588% kept HN THR 46 - QB ALA 91 6.667% * 0.7884% (0.98 0.02 0.02) = 0.788% HN LYS+ 74 - QB ALA 91 6.667% * 0.6977% (0.87 0.02 0.02) = 0.698% HN MET 11 - QB ALA 91 6.667% * 0.4232% (0.53 0.02 0.02) = 0.423% HN MET 92 - QG2 THR 39 6.667% * 0.3295% (0.41 0.02 0.02) = 0.329% HN LYS+ 74 - QG2 THR 39 6.667% * 0.3295% (0.41 0.02 0.02) = 0.329% HN LYS+ 112 - QB ALA 91 6.667% * 0.2744% (0.34 0.02 0.02) = 0.274% HN MET 11 - QG2 THR 39 6.667% * 0.1998% (0.25 0.02 0.02) = 0.200% HN LYS+ 112 - QG2 THR 39 6.667% * 0.1296% (0.16 0.02 0.02) = 0.130% HN THR 46 - QG2 THR 23 6.667% * 0.0829% (0.10 0.02 0.02) = 0.083% HN MET 92 - QG2 THR 23 6.667% * 0.0734% (0.09 0.02 0.02) = 0.073% HN LYS+ 74 - QG2 THR 23 6.667% * 0.0734% (0.09 0.02 0.02) = 0.073% HN MET 11 - QG2 THR 23 6.667% * 0.0445% (0.06 0.02 0.02) = 0.044% HN LYS+ 112 - QG2 THR 23 6.667% * 0.0288% (0.04 0.02 0.23) = 0.029% Peak 2543 (4.39, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.737, support = 3.8, residual support = 45.5: HA LEU 40 - QD2 LEU 40 11.111% * 49.8305% (0.61 5.76 88.76) = 49.830% kept HA LYS+ 99 - QD2 LEU 40 11.111% * 24.5421% (0.80 2.15 4.53) = 24.542% kept HA LEU 123 - QD2 LEU 40 11.111% * 24.0172% (0.99 1.70 0.48) = 24.017% kept HA PRO 58 - QD2 LEU 40 11.111% * 0.7141% (0.45 0.11 0.02) = 0.714% HA ILE 56 - QD2 LEU 40 11.111% * 0.2700% (0.95 0.02 0.02) = 0.270% HA ASN 35 - QD2 LEU 40 11.111% * 0.2635% (0.92 0.02 0.02) = 0.263% HA ASP- 113 - QD2 LEU 40 11.111% * 0.1280% (0.45 0.02 0.02) = 0.128% HA SER 13 - QD2 LEU 40 11.111% * 0.1173% (0.41 0.02 0.02) = 0.117% HA GLU- 15 - QD2 LEU 40 11.111% * 0.1173% (0.41 0.02 0.02) = 0.117% Peak 2544 (4.40, 0.91, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.91, support = 3.78, residual support = 71.9: HA LEU 40 - QD1 LEU 40 9.091% * 80.8329% (0.99 4.46 88.76) = 80.833% kept HA LEU 123 - QD1 LEU 40 9.091% * 13.5344% (0.61 1.22 0.48) = 13.534% kept HA PRO 58 - QD1 LEU 40 9.091% * 2.2296% (0.92 0.13 0.02) = 2.230% kept HA LYS+ 99 - QD1 LEU 40 9.091% * 2.0415% (0.31 0.36 4.53) = 2.041% kept HA SER 13 - QD1 LEU 40 9.091% * 0.3281% (0.90 0.02 0.02) = 0.328% HA GLU- 15 - QD1 LEU 40 9.091% * 0.3281% (0.90 0.02 0.02) = 0.328% HA ILE 56 - QD1 LEU 40 9.091% * 0.1781% (0.49 0.02 0.02) = 0.178% HA ASN 35 - QD1 LEU 40 9.091% * 0.1640% (0.45 0.02 0.02) = 0.164% HA THR 46 - QD1 LEU 40 9.091% * 0.1373% (0.38 0.02 0.02) = 0.137% HA SER 37 - QD1 LEU 40 9.091% * 0.1129% (0.31 0.02 0.31) = 0.113% HA GLN 17 - QD1 LEU 40 9.091% * 0.1129% (0.31 0.02 0.02) = 0.113% Peak 2545 (2.77, 0.91, 26.66 ppm): 5 chemical-shift based assignments, quality = 0.673, support = 0.579, residual support = 2.09: T HB3 HIS 122 - QD1 LEU 40 20.000% * 96.5356% (0.69 10.00 0.59 2.17) = 96.536% kept QE LYS+ 121 - QD1 LEU 40 20.000% * 2.8795% (0.34 1.00 0.35 0.02) = 2.879% kept HB3 ASP- 78 - QD1 LEU 40 20.000% * 0.4278% (0.90 1.00 0.02 0.02) = 0.428% QE LYS+ 74 - QD1 LEU 40 20.000% * 0.0835% (0.18 1.00 0.02 0.02) = 0.084% QB CYS 50 - QD1 LEU 40 20.000% * 0.0736% (0.15 1.00 0.02 0.02) = 0.074% Peak 2546 (7.18, 0.91, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.903, support = 0.466, residual support = 0.216: QD PHE 59 - QD1 LEU 40 25.000% * 33.0967% (0.84 0.63 0.46) = 33.097% kept HE21 GLN 30 - QD1 LEU 40 25.000% * 25.3696% (1.00 0.40 0.21) = 25.370% kept HH2 TRP 49 - QD1 LEU 40 25.000% * 23.0192% (0.95 0.39 0.02) = 23.019% kept HD1 TRP 27 - QD1 LEU 40 25.000% * 18.5145% (0.84 0.35 0.02) = 18.514% kept Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2547 (7.18, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.898, support = 0.494, residual support = 0.232: QD PHE 59 - QD2 LEU 40 25.000% * 37.3825% (0.84 0.72 0.46) = 37.383% kept HE21 GLN 30 - QD2 LEU 40 25.000% * 23.7444% (1.00 0.38 0.21) = 23.744% kept HH2 TRP 49 - QD2 LEU 40 25.000% * 21.5446% (0.95 0.36 0.02) = 21.545% kept HD1 TRP 27 - QD2 LEU 40 25.000% * 17.3284% (0.84 0.33 0.02) = 17.328% kept Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2548 (9.01, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 3.28, residual support = 11.6: HN VAL 41 - QD2 LEU 40 100.000% *100.0000% (0.73 3.28 11.62) = 100.000% kept Peak 2549 (9.69, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.98, residual support = 6.81: HN LEU 98 - QD2 LEU 40 100.000% *100.0000% (0.97 3.98 6.81) = 100.000% kept Peak 2550 (8.88, 1.48, 42.31 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.55, residual support = 88.7: O HN LEU 40 - HB3 LEU 40 25.000% * 99.9683% (0.98 10.0 4.55 88.76) = 99.968% kept HN GLY 101 - HB3 LEU 40 25.000% * 0.0179% (0.18 1.0 0.02 0.02) = 0.018% HN LEU 40 - HB3 LEU 115 25.000% * 0.0117% (0.12 1.0 0.02 0.02) = 0.012% HN GLY 101 - HB3 LEU 115 25.000% * 0.0021% (0.02 1.0 0.02 0.02) = 0.002% Peak 2551 (8.89, 1.94, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 4.68, residual support = 88.8: O HN LEU 40 - HB2 LEU 40 50.000% * 99.9908% (0.76 10.0 4.68 88.76) = 99.991% kept HN LEU 40 - HB2 LEU 67 50.000% * 0.0092% (0.07 1.0 0.02 0.02) = 0.009% Peak 2552 (0.17, 1.94, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.8, support = 3.75, residual support = 27.5: QG2 VAL 70 - HB2 LEU 40 50.000% * 99.9509% (0.80 3.75 27.54) = 99.951% kept QG2 VAL 70 - HB2 LEU 67 50.000% * 0.0491% (0.07 0.02 0.02) = 0.049% Peak 2553 (0.18, 1.48, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.943, support = 3.62, residual support = 26.4: T QG2 VAL 70 - HB3 LEU 40 50.000% * 95.7157% (0.98 10.00 3.75 27.54) = 95.716% kept T QG2 VAL 70 - HB3 LEU 115 50.000% * 4.2843% (0.12 10.00 0.76 0.13) = 4.284% kept Peak 2554 (4.37, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.396, support = 2.54, residual support = 46.2: O T HA LEU 40 - HG LEU 40 4.762% * 51.6982% (0.18 10.0 10.00 4.51 88.76) = 51.698% kept T HA ASN 35 - HG LEU 115 4.762% * 18.4241% (0.52 1.0 10.00 0.24 0.02) = 18.424% kept HA LEU 123 - HG LEU 40 4.762% * 10.9107% (0.76 1.0 1.00 0.97 0.48) = 10.911% kept HA LYS+ 99 - HG LEU 40 4.762% * 5.6335% (0.98 1.0 1.00 0.39 4.53) = 5.634% kept HA ASP- 113 - HG LEU 115 4.762% * 4.5070% (0.53 1.0 1.00 0.57 0.02) = 4.507% kept T HA ASN 35 - HG LEU 40 4.762% * 2.6474% (0.90 1.0 10.00 0.02 0.02) = 2.647% kept HA LYS+ 99 - HG LEU 115 4.762% * 2.3186% (0.57 1.0 1.00 0.28 0.02) = 2.319% kept HA ILE 56 - HG LEU 115 4.762% * 1.9905% (0.50 1.0 1.00 0.27 0.02) = 1.991% kept HA LEU 123 - HG LEU 115 4.762% * 0.6107% (0.44 1.0 1.00 0.09 0.02) = 0.611% T HA LEU 40 - HG LEU 115 4.762% * 0.2993% (0.10 1.0 10.00 0.02 0.02) = 0.299% HA ASP- 113 - HG LEU 40 4.762% * 0.2725% (0.92 1.0 1.00 0.02 0.02) = 0.273% HA ILE 56 - HG LEU 40 4.762% * 0.2561% (0.87 1.0 1.00 0.02 0.02) = 0.256% HA PHE 59 - HG LEU 40 4.762% * 0.1007% (0.34 1.0 1.00 0.02 0.46) = 0.101% HA PHE 59 - HG LEU 115 4.762% * 0.0583% (0.20 1.0 1.00 0.02 13.41) = 0.058% HA LYS+ 99 - HG LEU 73 4.762% * 0.0539% (0.18 1.0 1.00 0.02 0.02) = 0.054% HA ASP- 113 - HG LEU 73 4.762% * 0.0508% (0.17 1.0 1.00 0.02 0.02) = 0.051% HA ASN 35 - HG LEU 73 4.762% * 0.0494% (0.17 1.0 1.00 0.02 0.02) = 0.049% HA ILE 56 - HG LEU 73 4.762% * 0.0477% (0.16 1.0 1.00 0.02 0.34) = 0.048% HA LEU 123 - HG LEU 73 4.762% * 0.0421% (0.14 1.0 1.00 0.02 0.02) = 0.042% HA PHE 59 - HG LEU 73 4.762% * 0.0188% (0.06 1.0 1.00 0.02 0.10) = 0.019% HA LEU 40 - HG LEU 73 4.762% * 0.0096% (0.03 1.0 1.00 0.02 0.02) = 0.010% Peak 2556 (0.18, 1.46, 26.98 ppm): 3 chemical-shift based assignments, quality = 0.831, support = 4.26, residual support = 21.7: T QG2 VAL 70 - HG LEU 40 33.333% * 77.2708% (0.98 10.00 4.86 27.54) = 77.271% kept T QG2 VAL 70 - HG LEU 73 33.333% * 14.4061% (0.18 10.00 3.29 2.53) = 14.406% kept T QG2 VAL 70 - HG LEU 115 33.333% * 8.3231% (0.57 10.00 0.37 0.13) = 8.323% kept Peak 2557 (0.17, 0.91, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.81, residual support = 27.5: QG2 VAL 70 - QD1 LEU 40 100.000% *100.0000% (0.80 3.81 27.54) = 100.000% kept Peak 2558 (0.20, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 3.54, residual support = 27.5: QG2 VAL 70 - QD2 LEU 40 100.000% *100.0000% (0.53 3.54 27.54) = 100.000% kept Peak 2559 (0.66, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 0.02: QG2 ILE 19 - QD2 LEU 40 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2560 (1.47, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.761, support = 4.8, residual support = 84.6: O HB3 LEU 40 - QD2 LEU 40 11.111% * 55.3543% (0.90 10.0 1.00 5.41 88.76) = 55.354% kept O T HG LEU 40 - QD2 LEU 40 11.111% * 39.9284% (0.65 10.0 10.00 4.49 88.76) = 39.928% kept T HG LEU 73 - QD2 LEU 40 11.111% * 3.1752% (0.20 1.0 10.00 0.52 0.02) = 3.175% kept QB ALA 120 - QD2 LEU 40 11.111% * 0.6503% (1.00 1.0 1.00 0.21 0.02) = 0.650% T HG LEU 115 - QD2 LEU 40 11.111% * 0.6159% (1.00 1.0 10.00 0.02 0.02) = 0.616% T HB2 LYS+ 74 - QD2 LEU 40 11.111% * 0.1716% (0.28 1.0 10.00 0.02 0.02) = 0.172% HG LEU 67 - QD2 LEU 40 11.111% * 0.0472% (0.76 1.0 1.00 0.02 0.02) = 0.047% HB3 LEU 115 - QD2 LEU 40 11.111% * 0.0399% (0.65 1.0 1.00 0.02 0.02) = 0.040% HG2 LYS+ 102 - QD2 LEU 40 11.111% * 0.0172% (0.28 1.0 1.00 0.02 0.02) = 0.017% Peak 2561 (1.75, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.257, support = 1.66, residual support = 4.52: T HB2 LYS+ 99 - QD2 LEU 40 16.667% * 64.2428% (0.28 10.00 1.88 4.53) = 64.243% kept T HB3 LYS+ 99 - QD2 LEU 40 16.667% * 35.4014% (0.22 10.00 1.29 4.53) = 35.401% kept HB ILE 89 - QD2 LEU 40 16.667% * 0.1494% (0.61 1.00 0.02 0.02) = 0.149% HB VAL 43 - QD2 LEU 40 16.667% * 0.0924% (0.38 1.00 0.02 0.02) = 0.092% QD LYS+ 81 - QD2 LEU 40 16.667% * 0.0760% (0.31 1.00 0.02 0.02) = 0.076% QG1 ILE 56 - QD2 LEU 40 16.667% * 0.0380% (0.15 1.00 0.02 0.02) = 0.038% Peak 2562 (3.47, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.317, support = 1.03, residual support = 1.97: HB2 HIS 122 - QD2 LEU 40 25.000% * 90.7761% (0.31 1.13 2.17) = 90.776% kept HA LEU 63 - QD2 LEU 40 25.000% * 3.5536% (0.18 0.08 0.02) = 3.554% kept HA LYS+ 112 - QD2 LEU 40 25.000% * 2.9391% (0.57 0.02 0.02) = 2.939% kept HB2 HIS 22 - QD2 LEU 40 25.000% * 2.7313% (0.53 0.02 0.10) = 2.731% kept Peak 2563 (3.02, 0.98, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.772, support = 1.31, residual support = 3.35: QE LYS+ 99 - QD2 LEU 40 33.333% * 67.4676% (0.69 1.77 4.53) = 67.468% kept QE LYS+ 38 - QD2 LEU 40 33.333% * 21.8653% (0.92 0.43 1.35) = 21.865% kept QE LYS+ 102 - QD2 LEU 40 33.333% * 10.6671% (1.00 0.19 0.02) = 10.667% kept Peak 2564 (2.37, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.839, support = 1.5, residual support = 2.21: T HB3 PHE 97 - QD2 LEU 40 16.667% * 95.2272% (0.84 10.00 1.55 2.32) = 95.227% kept HB2 GLU- 100 - QD2 LEU 40 16.667% * 4.4326% (0.99 1.00 0.61 0.02) = 4.433% kept HB2 GLN 116 - QD2 LEU 40 16.667% * 0.1393% (0.95 1.00 0.02 0.02) = 0.139% QG GLU- 79 - QD2 LEU 40 16.667% * 0.0953% (0.65 1.00 0.02 0.02) = 0.095% HB2 PRO 58 - QD2 LEU 40 16.667% * 0.0553% (0.38 1.00 0.02 0.02) = 0.055% QG GLN 32 - QD2 LEU 40 16.667% * 0.0502% (0.34 1.00 0.02 0.02) = 0.050% Peak 2565 (1.95, 0.91, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.829, support = 4.35, residual support = 88.1: O T HB2 LEU 40 - QD1 LEU 40 16.667% * 99.2435% (0.84 10.0 10.00 4.39 88.76) = 99.243% kept T HB2 LEU 67 - QD1 LEU 40 16.667% * 0.4885% (0.41 1.0 10.00 0.02 0.02) = 0.488% HB3 ARG+ 54 - QD1 LEU 40 16.667% * 0.1097% (0.92 1.0 1.00 0.02 0.02) = 0.110% HB VAL 18 - QD1 LEU 40 16.667% * 0.0816% (0.69 1.0 1.00 0.02 0.02) = 0.082% HB3 MET 96 - QD1 LEU 40 16.667% * 0.0533% (0.45 1.0 1.00 0.02 0.70) = 0.053% HB3 GLU- 14 - QD1 LEU 40 16.667% * 0.0235% (0.20 1.0 1.00 0.02 0.02) = 0.024% Peak 2566 (1.96, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.352, support = 5.1, residual support = 85.8: O HB2 LEU 40 - QD2 LEU 40 16.667% * 96.6350% (0.34 10.0 1.00 5.27 88.76) = 96.635% kept T HB2 LEU 67 - QD2 LEU 40 16.667% * 2.5407% (0.90 1.0 10.00 0.02 0.02) = 2.541% kept HB VAL 18 - QD2 LEU 40 16.667% * 0.2833% (1.00 1.0 1.00 0.02 0.02) = 0.283% HB3 ARG+ 54 - QD2 LEU 40 16.667% * 0.2541% (0.90 1.0 1.00 0.02 0.02) = 0.254% HB2 LEU 115 - QD2 LEU 40 16.667% * 0.1490% (0.53 1.0 1.00 0.02 0.02) = 0.149% HG3 PRO 58 - QD2 LEU 40 16.667% * 0.1379% (0.49 1.0 1.00 0.02 0.02) = 0.138% Peak 2567 (1.47, 0.91, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.784, support = 3.69, residual support = 87.8: O T HB3 LEU 40 - QD1 LEU 40 11.111% * 57.4671% (0.90 10.0 10.00 3.55 88.76) = 57.467% kept O HG LEU 40 - QD1 LEU 40 11.111% * 41.4524% (0.65 10.0 1.00 4.00 88.76) = 41.452% kept T HG LEU 67 - QD1 LEU 40 11.111% * 0.4897% (0.76 1.0 10.00 0.02 0.02) = 0.490% T HB3 LEU 115 - QD1 LEU 40 11.111% * 0.4145% (0.65 1.0 10.00 0.02 0.02) = 0.415% HG LEU 115 - QD1 LEU 40 11.111% * 0.0639% (1.00 1.0 1.00 0.02 0.02) = 0.064% QB ALA 120 - QD1 LEU 40 11.111% * 0.0639% (1.00 1.0 1.00 0.02 0.02) = 0.064% HB2 LYS+ 74 - QD1 LEU 40 11.111% * 0.0178% (0.28 1.0 1.00 0.02 0.02) = 0.018% HG2 LYS+ 102 - QD1 LEU 40 11.111% * 0.0178% (0.28 1.0 1.00 0.02 0.02) = 0.018% HG LEU 73 - QD1 LEU 40 11.111% * 0.0127% (0.20 1.0 1.00 0.02 0.02) = 0.013% Peak 2568 (0.91, 1.94, 42.31 ppm): 6 chemical-shift based assignments, quality = 0.928, support = 4.35, residual support = 85.7: O T QD1 LEU 40 - HB2 LEU 40 16.667% * 92.1745% (1.00 10.0 10.00 4.39 88.76) = 92.174% kept O QD2 LEU 67 - HB2 LEU 67 16.667% * 7.6201% (0.08 10.0 1.00 4.07 50.64) = 7.620% kept T QD1 LEU 40 - HB2 LEU 67 16.667% * 0.0850% (0.09 1.0 10.00 0.02 0.02) = 0.085% QD2 LEU 67 - HB2 LEU 40 16.667% * 0.0827% (0.90 1.0 1.00 0.02 0.02) = 0.083% QG1 VAL 108 - HB2 LEU 40 16.667% * 0.0346% (0.38 1.0 1.00 0.02 0.02) = 0.035% QG1 VAL 108 - HB2 LEU 67 16.667% * 0.0032% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 2569 (0.91, 1.48, 42.31 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 3.54, residual support = 88.5: O T QD1 LEU 40 - HB3 LEU 40 16.667% * 99.7412% (1.00 10.0 10.00 3.55 88.76) = 99.741% kept T QD1 LEU 40 - HB3 LEU 115 16.667% * 0.1170% (0.12 1.0 10.00 0.02 0.02) = 0.117% QD2 LEU 67 - HB3 LEU 40 16.667% * 0.0895% (0.90 1.0 1.00 0.02 0.02) = 0.089% QG1 VAL 108 - HB3 LEU 40 16.667% * 0.0374% (0.38 1.0 1.00 0.02 0.02) = 0.037% QD2 LEU 67 - HB3 LEU 115 16.667% * 0.0105% (0.11 1.0 1.00 0.02 0.02) = 0.010% QG1 VAL 108 - HB3 LEU 115 16.667% * 0.0044% (0.04 1.0 1.00 0.02 0.02) = 0.004% Peak 2570 (0.99, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.805, support = 3.88, residual support = 75.9: O T QD2 LEU 40 - HG LEU 40 4.762% * 85.5644% (0.87 10.0 10.00 4.49 88.76) = 85.564% kept T QD1 LEU 67 - HG LEU 40 4.762% * 5.2360% (0.84 1.0 10.00 0.13 0.02) = 5.236% kept T QD1 LEU 67 - HG LEU 73 4.762% * 4.7817% (0.16 1.0 10.00 0.62 0.02) = 4.782% kept T QD1 LEU 67 - HG LEU 115 4.762% * 2.4687% (0.48 1.0 10.00 0.10 0.02) = 2.469% kept T HG3 LYS+ 74 - HG LEU 40 4.762% * 0.5983% (0.61 1.0 10.00 0.02 0.02) = 0.598% T QD2 LEU 40 - HG LEU 115 4.762% * 0.4954% (0.50 1.0 10.00 0.02 0.02) = 0.495% T HG3 LYS+ 74 - HG LEU 115 4.762% * 0.3464% (0.35 1.0 10.00 0.02 0.02) = 0.346% T QD2 LEU 40 - HG LEU 73 4.762% * 0.1595% (0.16 1.0 10.00 0.02 0.02) = 0.160% HB VAL 75 - HG LEU 40 4.762% * 0.0856% (0.87 1.0 1.00 0.02 0.02) = 0.086% QG2 ILE 103 - HG LEU 40 4.762% * 0.0716% (0.73 1.0 1.00 0.02 0.02) = 0.072% HB VAL 75 - HG LEU 115 4.762% * 0.0495% (0.50 1.0 1.00 0.02 0.02) = 0.050% QG2 ILE 103 - HG LEU 115 4.762% * 0.0415% (0.42 1.0 1.00 0.02 0.02) = 0.041% QD1 ILE 119 - HG LEU 40 4.762% * 0.0173% (0.18 1.0 1.00 0.02 0.02) = 0.017% QD2 LEU 71 - HG LEU 40 4.762% * 0.0173% (0.18 1.0 1.00 0.02 0.84) = 0.017% HB VAL 75 - HG LEU 73 4.762% * 0.0160% (0.16 1.0 1.00 0.02 0.65) = 0.016% QG2 ILE 103 - HG LEU 73 4.762% * 0.0134% (0.14 1.0 1.00 0.02 0.02) = 0.013% HG3 LYS+ 74 - HG LEU 73 4.762% * 0.0112% (0.11 1.0 1.00 0.02 24.09) = 0.011% QD1 ILE 119 - HG LEU 115 4.762% * 0.0100% (0.10 1.0 1.00 0.02 1.60) = 0.010% QD2 LEU 71 - HG LEU 115 4.762% * 0.0100% (0.10 1.0 1.00 0.02 0.02) = 0.010% QD1 ILE 119 - HG LEU 73 4.762% * 0.0032% (0.03 1.0 1.00 0.02 0.02) = 0.003% QD2 LEU 71 - HG LEU 73 4.762% * 0.0032% (0.03 1.0 1.00 0.02 2.82) = 0.003% Peak 2571 (0.56, 0.76, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.806, support = 2.78, residual support = 50.0: O T QG2 VAL 41 - QG1 VAL 41 5.556% * 80.6103% (0.87 10.0 10.00 3.35 61.58) = 80.610% kept T QG2 VAL 41 - QG2 VAL 18 5.556% * 12.5892% (0.66 1.0 10.00 0.41 0.11) = 12.589% kept QD2 LEU 98 - QG1 VAL 41 5.556% * 2.4893% (0.69 1.0 1.00 0.78 15.64) = 2.489% kept T QD1 LEU 73 - QG1 VAL 41 5.556% * 2.0092% (0.31 1.0 10.00 0.14 0.02) = 2.009% kept QD1 LEU 80 - QG1 VAL 41 5.556% * 0.5341% (0.69 1.0 1.00 0.17 0.02) = 0.534% T QD1 LEU 63 - QD2 LEU 104 5.556% * 0.4928% (0.02 1.0 10.00 0.64 0.25) = 0.493% T QD1 LEU 63 - QG1 VAL 41 5.556% * 0.2868% (0.31 1.0 10.00 0.02 0.02) = 0.287% T QD1 LEU 73 - QG2 VAL 18 5.556% * 0.2192% (0.24 1.0 10.00 0.02 0.20) = 0.219% T QD1 LEU 63 - QG2 VAL 18 5.556% * 0.2192% (0.24 1.0 10.00 0.02 0.02) = 0.219% T QD1 LEU 73 - QD2 LEU 104 5.556% * 0.1889% (0.02 1.0 10.00 0.25 0.20) = 0.189% QD2 LEU 63 - QG1 VAL 41 5.556% * 0.0833% (0.90 1.0 1.00 0.02 0.02) = 0.083% QD2 LEU 63 - QG2 VAL 18 5.556% * 0.0637% (0.69 1.0 1.00 0.02 0.02) = 0.064% QD2 LEU 98 - QG2 VAL 18 5.556% * 0.0488% (0.52 1.0 1.00 0.02 0.02) = 0.049% QD1 LEU 80 - QG2 VAL 18 5.556% * 0.0488% (0.52 1.0 1.00 0.02 0.02) = 0.049% T QG2 VAL 41 - QD2 LEU 104 5.556% * 0.0433% (0.05 1.0 10.00 0.02 0.02) = 0.043% T QD2 LEU 98 - QD2 LEU 104 5.556% * 0.0343% (0.04 1.0 10.00 0.02 11.45) = 0.034% T QD1 LEU 80 - QD2 LEU 104 5.556% * 0.0343% (0.04 1.0 10.00 0.02 0.02) = 0.034% QD2 LEU 63 - QD2 LEU 104 5.556% * 0.0045% (0.05 1.0 1.00 0.02 0.25) = 0.004% Peak 2572 (1.30, 0.55, 21.65 ppm): 6 chemical-shift based assignments, quality = 0.441, support = 0.709, residual support = 0.608: QG2 THR 23 - QG2 VAL 41 16.667% * 44.1971% (0.45 0.80 0.70) = 44.197% kept QB ALA 88 - QG2 VAL 41 16.667% * 29.9716% (0.61 0.40 0.13) = 29.972% kept QB ALA 34 - QG2 VAL 41 16.667% * 22.3419% (0.18 1.04 1.15) = 22.342% kept QG2 THR 77 - QG2 VAL 41 16.667% * 2.3215% (0.95 0.02 0.02) = 2.321% kept HG2 LYS+ 38 - QG2 VAL 41 16.667% * 0.6823% (0.28 0.02 0.02) = 0.682% HG2 LYS+ 99 - QG2 VAL 41 16.667% * 0.4857% (0.20 0.02 0.02) = 0.486% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2573 (1.42, 0.55, 21.65 ppm): 13 chemical-shift based assignments, quality = 0.519, support = 1.2, residual support = 9.67: T QB LEU 98 - QG2 VAL 41 7.692% * 61.8279% (0.34 10.00 1.73 15.64) = 61.828% kept T HB2 LEU 80 - QG2 VAL 41 7.692% * 26.7546% (0.80 10.00 0.32 0.02) = 26.755% kept HG12 ILE 19 - QG2 VAL 41 7.692% * 4.6154% (1.00 1.00 0.44 0.02) = 4.615% kept HG LEU 80 - QG2 VAL 41 7.692% * 4.5567% (0.97 1.00 0.45 0.02) = 4.557% kept HG LEU 73 - QG2 VAL 41 7.692% * 1.2795% (0.31 1.00 0.40 0.02) = 1.280% kept QB ALA 110 - QG2 VAL 41 7.692% * 0.2050% (0.98 1.00 0.02 0.02) = 0.205% QB ALA 61 - QG2 VAL 41 7.692% * 0.1746% (0.84 1.00 0.02 0.71) = 0.175% HB3 LEU 67 - QG2 VAL 41 7.692% * 0.1436% (0.69 1.00 0.02 0.02) = 0.144% HD3 LYS+ 121 - QG2 VAL 41 7.692% * 0.1353% (0.65 1.00 0.02 0.02) = 0.135% HB3 LYS+ 74 - QG2 VAL 41 7.692% * 0.1268% (0.61 1.00 0.02 0.02) = 0.127% QG LYS+ 66 - QG2 VAL 41 7.692% * 0.1018% (0.49 1.00 0.02 0.37) = 0.102% HG2 LYS+ 102 - QG2 VAL 41 7.692% * 0.0466% (0.22 1.00 0.02 0.02) = 0.047% QB ALA 12 - QG2 VAL 41 7.692% * 0.0323% (0.15 1.00 0.02 0.02) = 0.032% Peak 2574 (8.98, 0.55, 21.65 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.316, residual support = 0.641: HN LYS+ 106 - QG2 VAL 41 100.000% *100.0000% (0.53 0.32 0.64) = 100.000% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2575 (9.01, 1.84, 34.57 ppm): 1 chemical-shift based assignment, quality = 0.472, support = 4.39, residual support = 61.6: O HN VAL 41 - HB VAL 41 100.000% *100.0000% (0.47 10.0 4.39 61.58) = 100.000% kept Peak 2577 (9.70, 0.76, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.942, support = 2.08, residual support = 14.7: HN LEU 98 - QG1 VAL 41 33.333% * 91.9961% (0.98 2.21 15.64) = 91.996% kept HN LEU 98 - QG2 VAL 18 33.333% * 5.2254% (0.75 0.16 0.02) = 5.225% kept HN LEU 98 - QD2 LEU 104 33.333% * 2.7784% (0.05 1.24 11.45) = 2.778% kept Peak 2578 (7.28, 1.84, 34.57 ppm): 4 chemical-shift based assignments, quality = 0.587, support = 0.824, residual support = 0.538: QD PHE 60 - HB VAL 41 25.000% * 52.5121% (0.66 1.05 0.87) = 52.512% kept HN LYS+ 81 - HB VAL 41 25.000% * 25.2980% (0.47 0.71 0.02) = 25.298% kept HN LYS+ 66 - HB VAL 41 25.000% * 19.7499% (0.57 0.46 0.37) = 19.750% kept QE PHE 59 - HB VAL 41 25.000% * 2.4401% (0.23 0.14 0.02) = 2.440% kept Peak 2579 (8.94, 4.88, 60.22 ppm): 4 chemical-shift based assignments, quality = 0.969, support = 4.39, residual support = 20.4: O HN VAL 42 - HA VAL 41 25.000% * 96.9661% (0.98 10.0 4.50 21.06) = 96.966% kept HN LYS+ 106 - HA VAL 41 25.000% * 1.6279% (0.31 1.0 1.07 0.64) = 1.628% kept HN LEU 73 - HA VAL 41 25.000% * 1.3460% (0.98 1.0 0.28 0.02) = 1.346% kept HN ILE 19 - HA VAL 41 25.000% * 0.0600% (0.61 1.0 0.02 0.02) = 0.060% Peak 2580 (9.17, 4.44, 60.39 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 4.74, residual support = 30.4: O HN VAL 43 - HA VAL 42 50.000% * 99.9765% (0.90 10.0 4.74 30.45) = 99.976% kept HN VAL 43 - HA PHE 55 50.000% * 0.0235% (0.21 1.0 0.02 0.02) = 0.024% Peak 2581 (0.28, 0.55, 21.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2582 (0.09, 0.55, 21.65 ppm): 3 chemical-shift based assignments, quality = 0.934, support = 0.118, residual support = 0.109: QD1 ILE 89 - QG2 VAL 41 33.333% * 85.3172% (0.98 0.14 0.12) = 85.317% kept QG2 VAL 83 - QG2 VAL 41 33.333% * 10.2965% (0.80 0.02 0.02) = 10.297% kept QD2 LEU 31 - QG2 VAL 41 33.333% * 4.3863% (0.34 0.02 0.02) = 4.386% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2583 (1.82, 1.39, 32.90 ppm): 18 chemical-shift based assignments, quality = 0.805, support = 3.72, residual support = 20.1: T HB VAL 41 - HB VAL 42 5.556% * 95.1754% (0.84 10.00 3.89 21.06) = 95.175% kept HB2 LEU 71 - HB VAL 42 5.556% * 1.8526% (0.42 1.00 0.77 0.51) = 1.853% kept T HB VAL 41 - HB2 LYS+ 112 5.556% * 0.6717% (0.59 10.00 0.02 0.02) = 0.672% T QB LYS+ 102 - HB VAL 42 5.556% * 0.6380% (0.56 10.00 0.02 0.02) = 0.638% HB2 LEU 71 - HB2 LYS+ 112 5.556% * 0.4598% (0.30 1.00 0.27 0.02) = 0.460% T QB LYS+ 102 - HB2 LYS+ 112 5.556% * 0.4502% (0.40 10.00 0.02 0.02) = 0.450% QB LYS+ 66 - HB VAL 42 5.556% * 0.0984% (0.87 1.00 0.02 0.02) = 0.098% HG12 ILE 103 - HB VAL 42 5.556% * 0.0855% (0.75 1.00 0.02 0.02) = 0.086% HG2 PRO 93 - HB VAL 42 5.556% * 0.0855% (0.75 1.00 0.02 0.02) = 0.086% QB LYS+ 66 - HB2 LYS+ 112 5.556% * 0.0694% (0.61 1.00 0.02 0.02) = 0.069% HG12 ILE 103 - HB2 LYS+ 112 5.556% * 0.0604% (0.53 1.00 0.02 0.02) = 0.060% HG2 PRO 93 - HB2 LYS+ 112 5.556% * 0.0604% (0.53 1.00 0.02 0.02) = 0.060% HG LEU 123 - HB VAL 42 5.556% * 0.0598% (0.53 1.00 0.02 0.02) = 0.060% HB3 PRO 52 - HB VAL 42 5.556% * 0.0598% (0.53 1.00 0.02 0.02) = 0.060% QB LYS+ 65 - HB VAL 42 5.556% * 0.0519% (0.46 1.00 0.02 0.02) = 0.052% HG LEU 123 - HB2 LYS+ 112 5.556% * 0.0422% (0.37 1.00 0.02 0.02) = 0.042% HB3 PRO 52 - HB2 LYS+ 112 5.556% * 0.0422% (0.37 1.00 0.02 0.02) = 0.042% QB LYS+ 65 - HB2 LYS+ 112 5.556% * 0.0366% (0.32 1.00 0.02 0.02) = 0.037% Peak 2584 (8.96, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.641, support = 3.57, residual support = 42.3: HN VAL 42 - QG2 VAL 42 25.000% * 60.0134% (0.64 4.88 69.61) = 60.013% kept HN LEU 73 - QG2 VAL 42 25.000% * 20.0949% (0.64 1.63 1.66) = 20.095% kept HN LYS+ 106 - QG2 VAL 42 25.000% * 19.8379% (0.64 1.61 0.93) = 19.838% kept HN ILE 19 - QG2 VAL 42 25.000% * 0.0538% (0.14 0.02 1.07) = 0.054% Peak 2585 (9.17, 0.15, 20.83 ppm): 1 chemical-shift based assignment, quality = 0.718, support = 4.87, residual support = 30.5: HN VAL 43 - QG2 VAL 42 100.000% *100.0000% (0.72 4.87 30.45) = 100.000% kept Peak 2586 (4.44, 0.37, 21.48 ppm): 14 chemical-shift based assignments, quality = 0.896, support = 3.13, residual support = 50.1: O T HA VAL 42 - QG1 VAL 42 7.143% * 71.3577% (0.97 10.0 10.00 4.00 69.61) = 71.358% kept T HA VAL 42 - QB ALA 47 7.143% * 22.7197% (0.83 1.0 10.00 0.74 0.59) = 22.720% kept HA THR 46 - QB ALA 47 7.143% * 4.1581% (0.44 1.0 1.00 2.57 8.24) = 4.158% kept T HA GLN 17 - QG1 VAL 42 7.143% * 0.4328% (0.59 1.0 10.00 0.02 0.02) = 0.433% T HA PHE 55 - QG1 VAL 42 7.143% * 0.4040% (0.55 1.0 10.00 0.02 0.02) = 0.404% T HA GLN 17 - QB ALA 47 7.143% * 0.3738% (0.51 1.0 10.00 0.02 0.02) = 0.374% T HA PHE 55 - QB ALA 47 7.143% * 0.3489% (0.47 1.0 10.00 0.02 0.02) = 0.349% HA SER 37 - QG1 VAL 42 7.143% * 0.0433% (0.59 1.0 1.00 0.02 0.02) = 0.043% HA THR 46 - QG1 VAL 42 7.143% * 0.0375% (0.51 1.0 1.00 0.02 0.02) = 0.038% HA SER 37 - QB ALA 47 7.143% * 0.0374% (0.51 1.0 1.00 0.02 0.02) = 0.037% HA GLN 90 - QG1 VAL 42 7.143% * 0.0268% (0.36 1.0 1.00 0.02 0.02) = 0.027% HA GLN 90 - QB ALA 47 7.143% * 0.0231% (0.31 1.0 1.00 0.02 0.02) = 0.023% HA ALA 110 - QG1 VAL 42 7.143% * 0.0198% (0.27 1.0 1.00 0.02 0.02) = 0.020% HA ALA 110 - QB ALA 47 7.143% * 0.0171% (0.23 1.0 1.00 0.02 0.02) = 0.017% Peak 2587 (7.28, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.824, support = 1.19, residual support = 1.69: QD PHE 60 - QG1 VAL 42 12.500% * 66.1856% (0.93 1.59 2.54) = 66.186% kept HN LYS+ 81 - QG1 VAL 42 12.500% * 17.1770% (0.66 0.58 0.02) = 17.177% kept HN LYS+ 66 - QG1 VAL 42 12.500% * 9.4918% (0.81 0.26 0.02) = 9.492% kept QE PHE 59 - QG1 VAL 42 12.500% * 3.8585% (0.33 0.26 0.02) = 3.858% kept QE PHE 59 - QB ALA 47 12.500% * 1.4381% (0.28 0.11 0.02) = 1.438% kept QD PHE 60 - QB ALA 47 12.500% * 0.7174% (0.80 0.02 0.02) = 0.717% HN LYS+ 66 - QB ALA 47 12.500% * 0.6209% (0.70 0.02 0.02) = 0.621% HN LYS+ 81 - QB ALA 47 12.500% * 0.5106% (0.57 0.02 0.02) = 0.511% Peak 2588 (8.96, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.759, support = 3.58, residual support = 42.7: HN VAL 42 - QG1 VAL 42 12.500% * 60.7678% (0.77 5.05 69.61) = 60.768% kept HN LYS+ 106 - QG1 VAL 42 12.500% * 20.3254% (0.77 1.69 0.93) = 20.325% kept HN LEU 73 - QG1 VAL 42 12.500% * 13.5535% (0.77 1.13 1.66) = 13.553% kept HN VAL 42 - QB ALA 47 12.500% * 4.1545% (0.67 0.40 0.59) = 4.155% kept HN LEU 73 - QB ALA 47 12.500% * 0.8930% (0.67 0.09 0.02) = 0.893% HN LYS+ 106 - QB ALA 47 12.500% * 0.2077% (0.67 0.02 0.02) = 0.208% HN ILE 19 - QG1 VAL 42 12.500% * 0.0526% (0.17 0.02 1.07) = 0.053% HN ILE 19 - QB ALA 47 12.500% * 0.0454% (0.15 0.02 0.02) = 0.045% Peak 2589 (9.19, 0.37, 21.48 ppm): 4 chemical-shift based assignments, quality = 0.392, support = 4.4, residual support = 28.6: HN VAL 43 - QG1 VAL 42 25.000% * 93.9038% (0.40 4.66 30.45) = 93.904% kept HN VAL 43 - QB ALA 47 25.000% * 5.8144% (0.34 0.33 0.02) = 5.814% kept HN VAL 24 - QG1 VAL 42 25.000% * 0.1512% (0.15 0.02 0.02) = 0.151% HN VAL 24 - QB ALA 47 25.000% * 0.1306% (0.13 0.02 0.02) = 0.131% Peak 2590 (9.40, 0.37, 21.48 ppm): 2 chemical-shift based assignments, quality = 0.405, support = 0.02, residual support = 0.02: HN LEU 104 - QG1 VAL 42 50.000% * 53.6601% (0.43 0.02 0.02) = 53.660% kept HN LEU 104 - QB ALA 47 50.000% * 46.3399% (0.37 0.02 0.02) = 46.340% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2591 (6.65, 0.37, 21.60 ppm): 6 chemical-shift based assignments, quality = 0.287, support = 2.35, residual support = 5.07: HN TRP 49 - QB ALA 47 16.667% * 70.3951% (0.29 2.86 6.44) = 70.395% kept HN TRP 49 - QG1 VAL 42 16.667% * 25.2005% (0.22 1.33 2.12) = 25.201% kept HD22 ASN 69 - QB ALA 47 16.667% * 1.3342% (0.79 0.02 0.20) = 1.334% kept HE22 GLN 30 - QB ALA 47 16.667% * 1.1599% (0.69 0.02 0.02) = 1.160% kept HD22 ASN 69 - QG1 VAL 42 16.667% * 1.0219% (0.61 0.02 0.02) = 1.022% kept HE22 GLN 30 - QG1 VAL 42 16.667% * 0.8884% (0.53 0.02 0.02) = 0.888% Peak 2592 (7.03, 0.37, 21.60 ppm): 4 chemical-shift based assignments, quality = 0.464, support = 1.95, residual support = 7.55: O HN ALA 47 - QB ALA 47 25.000% * 83.4210% (0.39 10.0 2.13 8.90) = 83.421% kept QD PHE 95 - QB ALA 47 25.000% * 12.3029% (0.91 1.0 1.26 0.94) = 12.303% kept QD PHE 95 - QG1 VAL 42 25.000% * 3.9497% (0.70 1.0 0.53 0.10) = 3.950% kept HN ALA 47 - QG1 VAL 42 25.000% * 0.3264% (0.30 1.0 0.10 0.59) = 0.326% Peak 2593 (1.37, 0.76, 21.16 ppm): 15 chemical-shift based assignments, quality = 0.542, support = 3.37, residual support = 21.8: HB VAL 42 - QG1 VAL 43 6.667% * 59.1477% (0.62 1.00 4.05 30.45) = 59.148% kept HB3 ASP- 44 - QG1 VAL 43 6.667% * 27.4923% (0.34 1.00 3.44 13.02) = 27.492% kept HG3 LYS+ 106 - QG1 VAL 43 6.667% * 7.3721% (0.85 1.00 0.37 1.36) = 7.372% kept T HB3 LEU 73 - QG1 VAL 43 6.667% * 3.2530% (0.69 10.00 0.02 3.03) = 3.253% kept HB2 LYS+ 112 - QG1 VAL 43 6.667% * 0.3692% (0.78 1.00 0.02 0.02) = 0.369% HG3 LYS+ 102 - QG1 VAL 43 6.667% * 0.3408% (0.72 1.00 0.02 0.02) = 0.341% HB3 PRO 93 - QG1 VAL 43 6.667% * 0.3408% (0.72 1.00 0.02 0.02) = 0.341% QB ALA 84 - QG1 VAL 43 6.667% * 0.3253% (0.69 1.00 0.02 0.02) = 0.325% HG3 LYS+ 65 - QG1 VAL 43 6.667% * 0.2924% (0.62 1.00 0.02 0.02) = 0.292% HG LEU 98 - QG1 VAL 43 6.667% * 0.2754% (0.58 1.00 0.02 0.02) = 0.275% HG3 LYS+ 33 - QG1 VAL 43 6.667% * 0.2582% (0.54 1.00 0.02 0.02) = 0.258% QB ALA 124 - QG1 VAL 43 6.667% * 0.2240% (0.47 1.00 0.02 0.02) = 0.224% HB2 LEU 63 - QG1 VAL 43 6.667% * 0.1184% (0.25 1.00 0.02 0.02) = 0.118% QB ALA 12 - QG1 VAL 43 6.667% * 0.1061% (0.22 1.00 0.02 0.02) = 0.106% HB3 LEU 80 - QG1 VAL 43 6.667% * 0.0842% (0.18 1.00 0.02 0.02) = 0.084% Peak 2594 (6.33, 0.76, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.274, support = 1.08, residual support = 3.76: T HH2 TRP 27 - QG1 VAL 43 50.000% * 61.5672% (0.31 10.00 1.15 3.76) = 61.567% kept T HZ3 TRP 27 - QG1 VAL 43 50.000% * 38.4328% (0.22 10.00 0.98 3.76) = 38.433% kept Peak 2595 (9.17, 0.76, 21.16 ppm): 1 chemical-shift based assignment, quality = 0.804, support = 4.82, residual support = 50.7: HN VAL 43 - QG1 VAL 43 100.000% *100.0000% (0.80 4.82 50.74) = 100.000% kept Peak 2596 (8.80, 0.06, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.363, support = 3.0, residual support = 10.9: HN ASP- 44 - QG2 VAL 43 12.500% * 68.4235% (0.39 3.82 13.02) = 68.423% kept HN ASN 28 - QD2 LEU 31 12.500% * 15.6251% (0.18 1.87 12.82) = 15.625% kept HN ASN 28 - QG2 VAL 43 12.500% * 9.8168% (0.63 0.34 0.02) = 9.817% kept HN ASP- 44 - QD2 LEU 31 12.500% * 5.4290% (0.11 1.06 0.24) = 5.429% kept HN GLU- 25 - QG2 VAL 43 12.500% * 0.3326% (0.36 0.02 0.02) = 0.333% HN ASN 69 - QG2 VAL 43 12.500% * 0.2157% (0.23 0.02 0.02) = 0.216% HN GLU- 25 - QD2 LEU 31 12.500% * 0.0954% (0.10 0.02 0.12) = 0.095% HN ASN 69 - QD2 LEU 31 12.500% * 0.0619% (0.07 0.02 0.02) = 0.062% Peak 2597 (9.17, 1.77, 34.62 ppm): 1 chemical-shift based assignment, quality = 0.866, support = 3.99, residual support = 50.7: O HN VAL 43 - HB VAL 43 100.000% *100.0000% (0.87 10.0 3.99 50.74) = 100.000% kept Peak 2598 (9.31, 1.77, 34.62 ppm): 1 chemical-shift based assignment, quality = 0.508, support = 1.37, residual support = 10.3: HN MET 96 - HB VAL 43 100.000% *100.0000% (0.51 1.37 10.32) = 100.000% kept Peak 2599 (6.87, 1.34, 38.87 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 4.31, residual support = 14.7: T QD PHE 45 - HB3 ASP- 44 100.000% *100.0000% (0.80 10.00 4.31 14.65) = 100.000% kept Peak 2600 (8.78, 1.34, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 3.94, residual support = 36.2: O HN ASP- 44 - HB3 ASP- 44 33.333% * 99.8560% (0.98 10.0 3.94 36.27) = 99.856% kept HN GLU- 25 - HB3 ASP- 44 33.333% * 0.0983% (0.97 1.0 0.02 0.02) = 0.098% HN ASN 28 - HB3 ASP- 44 33.333% * 0.0457% (0.45 1.0 0.02 0.02) = 0.046% Peak 2601 (4.92, 2.27, 38.87 ppm): 2 chemical-shift based assignments, quality = 0.813, support = 1.69, residual support = 2.52: T HA MET 92 - HB2 ASP- 44 50.000% * 90.3538% (0.80 10.00 1.70 2.65) = 90.354% kept HA LYS+ 74 - HB2 ASP- 44 50.000% * 9.6462% (0.92 1.00 1.58 1.32) = 9.646% kept Peak 2602 (8.78, 2.27, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 3.09, residual support = 36.2: O HN ASP- 44 - HB2 ASP- 44 33.333% * 99.8560% (0.98 10.0 3.09 36.27) = 99.856% kept HN GLU- 25 - HB2 ASP- 44 33.333% * 0.0983% (0.97 1.0 0.02 0.02) = 0.098% HN ASN 28 - HB2 ASP- 44 33.333% * 0.0457% (0.45 1.0 0.02 0.02) = 0.046% Peak 2603 (8.77, 4.29, 51.33 ppm): 4 chemical-shift based assignments, quality = 0.688, support = 3.72, residual support = 32.4: O HN ASP- 44 - HA ASP- 44 25.000% * 81.9551% (0.80 10.0 3.75 36.27) = 81.955% kept O HN PHE 45 - HA ASP- 44 25.000% * 17.9245% (0.18 10.0 3.61 14.65) = 17.925% kept HN GLU- 25 - HA ASP- 44 25.000% * 0.0855% (0.84 1.0 0.02 0.02) = 0.085% HN ALA 110 - HA ASP- 44 25.000% * 0.0349% (0.34 1.0 0.02 0.02) = 0.035% Peak 2604 (5.97, 4.29, 51.33 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 1.78, residual support = 2.27: HA PHE 95 - HA ASP- 44 100.000% *100.0000% (0.87 1.78 2.27) = 100.000% kept Peak 2605 (3.96, 3.05, 39.30 ppm): 12 chemical-shift based assignments, quality = 0.66, support = 2.8, residual support = 17.8: T HB THR 94 - HB2 PHE 45 8.333% * 93.9203% (0.65 10.00 2.96 18.97) = 93.920% kept QB SER 85 - HB2 PHE 45 8.333% * 2.9781% (0.97 1.00 0.43 0.02) = 2.978% kept HA2 GLY 16 - HB2 PHE 45 8.333% * 2.4265% (0.97 1.00 0.35 0.02) = 2.427% kept HA ALA 120 - HB2 PHE 45 8.333% * 0.1373% (0.95 1.00 0.02 0.02) = 0.137% HA LYS+ 65 - HB2 PHE 45 8.333% * 0.1340% (0.92 1.00 0.02 0.02) = 0.134% QB SER 48 - HB2 PHE 45 8.333% * 0.1110% (0.76 1.00 0.02 0.02) = 0.111% HA LYS+ 121 - HB2 PHE 45 8.333% * 0.0822% (0.57 1.00 0.02 0.02) = 0.082% HA2 GLY 51 - HB2 PHE 45 8.333% * 0.0707% (0.49 1.00 0.02 0.02) = 0.071% HD2 PRO 52 - HB2 PHE 45 8.333% * 0.0495% (0.34 1.00 0.02 0.02) = 0.050% QB SER 117 - HB2 PHE 45 8.333% * 0.0362% (0.25 1.00 0.02 0.02) = 0.036% HA GLN 32 - HB2 PHE 45 8.333% * 0.0287% (0.20 1.00 0.02 0.02) = 0.029% HA ALA 88 - HB2 PHE 45 8.333% * 0.0254% (0.18 1.00 0.02 1.96) = 0.025% Peak 2606 (1.28, 3.05, 39.30 ppm): 6 chemical-shift based assignments, quality = 0.36, support = 1.77, residual support = 4.08: QG2 THR 77 - HB2 PHE 45 16.667% * 64.0471% (0.45 1.61 5.40) = 64.047% kept QB ALA 88 - HB2 PHE 45 16.667% * 31.8367% (0.15 2.33 1.96) = 31.837% kept QG2 THR 23 - HB2 PHE 45 16.667% * 1.6789% (0.95 0.02 0.02) = 1.679% kept QB ALA 34 - HB2 PHE 45 16.667% * 1.1481% (0.65 0.02 0.02) = 1.148% kept QG2 ILE 56 - HB2 PHE 45 16.667% * 0.7957% (0.45 0.02 0.02) = 0.796% HG3 LYS+ 38 - HB2 PHE 45 16.667% * 0.4935% (0.28 0.02 0.28) = 0.493% Peak 2607 (0.63, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 0.997, support = 1.26, residual support = 8.28: T QG2 ILE 89 - HB2 PHE 45 33.333% * 99.8827% (1.00 10.00 1.27 8.29) = 99.883% kept QG1 VAL 83 - HB2 PHE 45 33.333% * 0.0896% (0.57 1.00 0.02 2.93) = 0.090% QD1 LEU 104 - HB2 PHE 45 33.333% * 0.0277% (0.18 1.00 0.02 0.02) = 0.028% Peak 2608 (1.31, 2.42, 39.30 ppm): 7 chemical-shift based assignments, quality = 0.86, support = 1.97, residual support = 2.7: QB ALA 88 - HB3 PHE 45 14.286% * 40.5206% (0.99 2.46 1.96) = 40.521% kept QG2 THR 77 - HB3 PHE 45 14.286% * 32.4837% (0.87 2.25 5.40) = 32.484% kept HG2 LYS+ 38 - HB3 PHE 45 14.286% * 12.2870% (0.76 0.97 0.28) = 12.287% kept HG2 LYS+ 99 - HB3 PHE 45 14.286% * 10.7097% (0.65 0.99 0.36) = 10.710% kept HG2 LYS+ 111 - HB3 PHE 45 14.286% * 2.2858% (0.38 0.37 2.69) = 2.286% kept HB2 LEU 31 - HB3 PHE 45 14.286% * 1.6472% (0.31 0.32 1.42) = 1.647% kept HB3 LEU 80 - HB3 PHE 45 14.286% * 0.0659% (0.20 0.02 0.02) = 0.066% Peak 2609 (0.64, 2.42, 39.30 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 1.26, residual support = 8.29: T QG2 ILE 89 - HB3 PHE 45 100.000% *100.0000% (0.69 10.00 1.26 8.29) = 100.000% kept Peak 2610 (6.84, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.64, support = 4.21, residual support = 67.4: O QD PHE 45 - HB2 PHE 45 25.000% * 99.0071% (0.65 10.0 4.25 68.06) = 99.007% kept HE22 GLN 116 - HB2 PHE 45 25.000% * 0.8254% (0.87 1.0 0.12 0.02) = 0.825% HD2 HIS 122 - HB2 PHE 45 25.000% * 0.1373% (0.90 1.0 0.02 0.02) = 0.137% HE22 GLN 17 - HB2 PHE 45 25.000% * 0.0303% (0.20 1.0 0.02 0.02) = 0.030% Peak 2611 (8.75, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.705, support = 3.43, residual support = 64.0: O HN PHE 45 - HB2 PHE 45 25.000% * 92.9370% (0.73 10.0 3.50 68.06) = 92.937% kept HN ASP- 44 - HB2 PHE 45 25.000% * 4.9952% (0.22 1.0 3.51 14.65) = 4.995% kept HN ALA 110 - HB2 PHE 45 25.000% * 2.0358% (0.92 1.0 0.34 0.11) = 2.036% kept HN GLU- 25 - HB2 PHE 45 25.000% * 0.0319% (0.25 1.0 0.02 0.02) = 0.032% Peak 2612 (6.84, 2.42, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.651, support = 4.56, residual support = 66.3: O QD PHE 45 - HB3 PHE 45 25.000% * 97.4168% (0.65 10.0 4.67 68.06) = 97.417% kept HE22 GLN 116 - HB3 PHE 45 25.000% * 2.4184% (0.87 1.0 0.37 0.02) = 2.418% kept HD2 HIS 122 - HB3 PHE 45 25.000% * 0.1351% (0.90 1.0 0.02 0.02) = 0.135% HE22 GLN 17 - HB3 PHE 45 25.000% * 0.0298% (0.20 1.0 0.02 0.02) = 0.030% Peak 2613 (8.75, 2.42, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.705, support = 3.72, residual support = 64.0: O HN PHE 45 - HB3 PHE 45 25.000% * 92.9873% (0.73 10.0 3.80 68.06) = 92.987% kept HN ASP- 44 - HB3 PHE 45 25.000% * 4.9716% (0.22 1.0 3.49 14.65) = 4.972% kept HN ALA 110 - HB3 PHE 45 25.000% * 2.0092% (0.92 1.0 0.34 0.11) = 2.009% kept HN GLU- 25 - HB3 PHE 45 25.000% * 0.0319% (0.25 1.0 0.02 0.02) = 0.032% Peak 2614 (5.04, 0.75, 18.88 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 1.05, residual support = 3.61: HA ASP- 76 - QG2 THR 46 100.000% *100.0000% (0.41 1.05 3.61) = 100.000% kept Peak 2615 (8.48, 0.75, 18.88 ppm): 5 chemical-shift based assignments, quality = 0.773, support = 2.85, residual support = 26.2: HN THR 46 - QG2 THR 46 20.000% * 89.9507% (0.76 3.15 29.12) = 89.951% kept HN LYS+ 74 - QG2 THR 46 20.000% * 8.5187% (1.00 0.23 0.12) = 8.519% kept HN MET 11 - QG2 THR 46 20.000% * 0.6241% (0.84 0.02 0.02) = 0.624% HN LYS+ 112 - QG2 THR 46 20.000% * 0.4834% (0.65 0.02 0.02) = 0.483% HN MET 92 - QG2 THR 46 20.000% * 0.4231% (0.57 0.02 0.02) = 0.423% Peak 2616 (7.03, 0.75, 18.88 ppm): 2 chemical-shift based assignments, quality = 0.61, support = 2.11, residual support = 4.05: QD PHE 95 - QG2 THR 46 50.000% * 61.5817% (0.84 1.49 1.44) = 61.582% kept HN ALA 47 - QG2 THR 46 50.000% * 38.4183% (0.25 3.11 8.24) = 38.418% kept Peak 2617 (2.82, 0.75, 18.88 ppm): 5 chemical-shift based assignments, quality = 0.587, support = 0.465, residual support = 0.0906: HB3 ASN 69 - QG2 THR 46 20.000% * 27.9744% (0.69 0.45 0.02) = 27.974% kept HB2 PHE 72 - QG2 THR 46 20.000% * 23.0570% (1.00 0.26 0.02) = 23.057% kept QB CYS 50 - QG2 THR 46 20.000% * 20.0682% (0.31 0.72 0.13) = 20.068% kept HA ALA 64 - QG2 THR 46 20.000% * 16.7143% (0.41 0.45 0.24) = 16.714% kept QE LYS+ 74 - QG2 THR 46 20.000% * 12.1861% (0.28 0.49 0.12) = 12.186% kept Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2619 (9.46, 3.99, 61.71 ppm): 3 chemical-shift based assignments, quality = 0.486, support = 2.56, residual support = 7.84: O HN SER 48 - HA SER 48 33.333% * 99.9333% (0.49 10.0 2.56 7.85) = 99.933% kept HN SER 48 - HB2 SER 82 33.333% * 0.0439% (0.21 1.0 0.02 0.02) = 0.044% HN SER 48 - HA VAL 70 33.333% * 0.0228% (0.11 1.0 0.02 0.02) = 0.023% Peak 2620 (9.45, 3.94, 63.31 ppm): 3 chemical-shift based assignments, quality = 0.945, support = 1.95, residual support = 7.84: O HN SER 48 - QB SER 48 33.333% * 99.9484% (0.95 10.0 1.95 7.85) = 99.948% kept HN SER 48 - QB SER 117 33.333% * 0.0266% (0.25 1.0 0.02 0.02) = 0.027% HN SER 48 - QB SER 85 33.333% * 0.0250% (0.23 1.0 0.02 0.02) = 0.025% Peak 2621 (6.63, 3.69, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.922, support = 3.8, residual support = 68.6: O HN TRP 49 - HB2 TRP 49 25.000% * 97.0111% (0.95 10.0 3.81 70.36) = 97.011% kept HN CYS 50 - HB2 TRP 49 25.000% * 2.8739% (0.15 1.0 3.63 10.58) = 2.874% kept HE22 GLN 30 - HB2 TRP 49 25.000% * 0.0947% (0.92 1.0 0.02 0.02) = 0.095% HD22 ASN 69 - HB2 TRP 49 25.000% * 0.0203% (0.20 1.0 0.02 0.02) = 0.020% Peak 2622 (7.36, 3.69, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.805, support = 4.18, residual support = 64.3: O HD1 TRP 49 - HB2 TRP 49 20.000% * 91.3468% (0.80 10.0 4.45 70.36) = 91.347% kept HD2 HIS 22 - HB2 TRP 49 20.000% * 7.9208% (0.92 1.0 1.50 0.88) = 7.921% kept HD21 ASN 35 - HB2 TRP 49 20.000% * 0.4776% (0.95 1.0 0.09 0.02) = 0.478% HN LEU 67 - HB2 TRP 49 20.000% * 0.2371% (0.45 1.0 0.09 0.02) = 0.237% HN THR 23 - HB2 TRP 49 20.000% * 0.0176% (0.15 1.0 0.02 0.02) = 0.018% Peak 2623 (6.63, 3.15, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.77, support = 3.8, residual support = 68.6: O HN TRP 49 - HB3 TRP 49 25.000% * 97.0071% (0.79 10.0 3.81 70.36) = 97.007% kept HN CYS 50 - HB3 TRP 49 25.000% * 2.8779% (0.13 1.0 3.64 10.58) = 2.878% kept HE22 GLN 30 - HB3 TRP 49 25.000% * 0.0947% (0.77 1.0 0.02 0.02) = 0.095% HD22 ASN 69 - HB3 TRP 49 25.000% * 0.0203% (0.17 1.0 0.02 0.02) = 0.020% Peak 2624 (7.36, 3.15, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.672, support = 4.23, residual support = 64.2: O HD1 TRP 49 - HB3 TRP 49 20.000% * 91.2069% (0.67 10.0 4.50 70.36) = 91.207% kept HD2 HIS 22 - HB3 TRP 49 20.000% * 8.0619% (0.77 1.0 1.53 0.88) = 8.062% kept HD21 ASN 35 - HB3 TRP 49 20.000% * 0.4769% (0.79 1.0 0.09 0.02) = 0.477% HN LEU 67 - HB3 TRP 49 20.000% * 0.2368% (0.37 1.0 0.09 0.02) = 0.237% HN THR 23 - HB3 TRP 49 20.000% * 0.0176% (0.13 1.0 0.02 0.02) = 0.018% Peak 2625 (2.64, 3.15, 29.61 ppm): 3 chemical-shift based assignments, quality = 0.427, support = 0.122, residual support = 0.125: HG2 MET 96 - HB3 TRP 49 33.333% * 49.9683% (0.13 0.22 0.02) = 49.968% kept HB2 ASP- 62 - HB3 TRP 49 33.333% * 25.0159% (0.72 0.02 0.02) = 25.016% kept HB2 PRO 52 - HB3 TRP 49 33.333% * 25.0159% (0.72 0.02 0.44) = 25.016% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2626 (2.40, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.498, support = 0.322, residual support = 0.68: QE LYS+ 112 - HB3 TRP 49 16.667% * 79.4455% (0.47 0.40 0.85) = 79.445% kept HB VAL 107 - HB3 TRP 49 16.667% * 6.6249% (0.79 0.02 0.02) = 6.625% kept QG GLN 32 - HB3 TRP 49 16.667% * 5.6079% (0.67 0.02 0.02) = 5.608% kept HB3 PHE 45 - HB3 TRP 49 16.667% * 3.9650% (0.47 0.02 0.02) = 3.965% kept QG GLU- 79 - HB3 TRP 49 16.667% * 3.4089% (0.41 0.02 0.02) = 3.409% kept HG2 GLU- 29 - HB3 TRP 49 16.667% * 0.9478% (0.11 0.02 0.02) = 0.948% Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2627 (0.38, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.614, support = 2.05, residual support = 1.79: QB ALA 47 - QB CYS 50 25.000% * 61.1946% (0.65 2.78 2.63) = 61.195% kept QG1 VAL 42 - QB CYS 50 25.000% * 19.7492% (0.53 1.10 0.54) = 19.749% kept QB ALA 64 - QB CYS 50 25.000% * 16.9233% (0.65 0.77 0.41) = 16.923% kept HG2 LYS+ 112 - QB CYS 50 25.000% * 2.1329% (0.22 0.28 0.02) = 2.133% kept Peak 2628 (3.83, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 0.97, support = 1.33, residual support = 3.48: T HB2 CYS 53 - QB CYS 50 14.286% * 90.5889% (1.00 10.00 1.29 3.83) = 90.589% kept HD3 PRO 52 - QB CYS 50 14.286% * 9.0875% (0.73 1.00 1.78 0.16) = 9.087% kept HA GLN 30 - QB CYS 50 14.286% * 0.1128% (0.80 1.00 0.02 0.02) = 0.113% HD2 PRO 58 - QB CYS 50 14.286% * 0.0686% (0.49 1.00 0.02 0.02) = 0.069% HA VAL 83 - QB CYS 50 14.286% * 0.0579% (0.41 1.00 0.02 0.02) = 0.058% HA GLU- 100 - QB CYS 50 14.286% * 0.0529% (0.38 1.00 0.02 0.02) = 0.053% HB3 SER 82 - QB CYS 50 14.286% * 0.0314% (0.22 1.00 0.02 0.02) = 0.031% Peak 2629 (6.61, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.784, support = 1.62, residual support = 6.57: O HN CYS 50 - QB CYS 50 25.000% * 89.1944% (0.80 10.0 1.54 6.10) = 89.194% kept HN TRP 49 - QB CYS 50 25.000% * 10.7202% (0.65 1.0 2.29 10.58) = 10.720% kept HN VAL 83 - QB CYS 50 25.000% * 0.0493% (0.34 1.0 0.02 0.02) = 0.049% HE22 GLN 30 - QB CYS 50 25.000% * 0.0361% (0.25 1.0 0.02 0.02) = 0.036% Peak 2630 (3.94, 4.27, 48.66 ppm): 10 chemical-shift based assignments, quality = 0.853, support = 2.73, residual support = 9.72: O T HA2 GLY 51 - HA1 GLY 51 10.000% * 97.0144% (0.87 10.0 10.00 2.81 10.02) = 97.014% kept T QB SER 48 - HA1 GLY 51 10.000% * 1.1159% (1.00 1.0 10.00 0.02 0.02) = 1.116% kept T QB SER 85 - HA1 GLY 51 10.000% * 0.7235% (0.65 1.0 10.00 0.02 0.02) = 0.724% T QB SER 117 - HA1 GLY 51 10.000% * 0.6784% (0.61 1.0 10.00 0.02 0.02) = 0.678% HB THR 94 - HA1 GLY 51 10.000% * 0.1079% (0.97 1.0 1.00 0.02 0.02) = 0.108% HA ALA 120 - HA1 GLY 51 10.000% * 0.1058% (0.95 1.0 1.00 0.02 0.02) = 0.106% HA LYS+ 121 - HA1 GLY 51 10.000% * 0.1032% (0.92 1.0 1.00 0.02 0.02) = 0.103% HA2 GLY 16 - HA1 GLY 51 10.000% * 0.0724% (0.65 1.0 1.00 0.02 0.02) = 0.072% HA LYS+ 65 - HA1 GLY 51 10.000% * 0.0633% (0.57 1.0 1.00 0.02 0.02) = 0.063% HA PHE 60 - HA1 GLY 51 10.000% * 0.0151% (0.14 1.0 1.00 0.02 0.02) = 0.015% Peak 2631 (3.34, 2.63, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.969, support = 3.81, residual support = 38.9: HB3 CYS 53 - HB2 PRO 52 8.333% * 81.1343% (0.99 4.58 47.81) = 81.134% kept HD2 ARG+ 54 - HB2 PRO 52 8.333% * 11.8554% (0.97 0.69 1.04) = 11.855% kept QB PHE 55 - HB2 PRO 52 8.333% * 5.4891% (0.92 0.33 0.02) = 5.489% kept HD3 PRO 93 - HB2 PRO 52 8.333% * 0.3507% (0.98 0.02 0.02) = 0.351% HD3 PRO 68 - HB2 PRO 52 8.333% * 0.3453% (0.97 0.02 0.02) = 0.345% HB2 PHE 59 - HB2 PRO 52 8.333% * 0.2458% (0.69 0.02 0.02) = 0.246% HB3 CYS 53 - HG2 MET 96 8.333% * 0.1042% (0.29 0.02 0.02) = 0.104% HD3 PRO 93 - HG2 MET 96 8.333% * 0.1030% (0.29 0.02 0.02) = 0.103% HD3 PRO 68 - HG2 MET 96 8.333% * 0.1014% (0.28 0.02 0.02) = 0.101% HD2 ARG+ 54 - HG2 MET 96 8.333% * 0.1014% (0.28 0.02 0.02) = 0.101% QB PHE 55 - HG2 MET 96 8.333% * 0.0970% (0.27 0.02 0.02) = 0.097% HB2 PHE 59 - HG2 MET 96 8.333% * 0.0722% (0.20 0.02 0.02) = 0.072% Peak 2632 (3.31, 1.84, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.243, support = 2.61, residual support = 24.3: HB3 CYS 53 - HB3 PRO 52 8.333% * 49.8397% (0.25 1.00 4.83 47.81) = 49.840% kept T HD2 ARG+ 54 - HB3 PRO 52 8.333% * 40.3083% (0.20 10.00 0.49 1.04) = 40.308% kept T HD3 PRO 68 - HB3 PRO 52 8.333% * 3.7091% (0.45 10.00 0.02 0.02) = 3.709% kept T HD3 PRO 93 - HB3 PRO 52 8.333% * 3.4012% (0.41 10.00 0.02 0.02) = 3.401% kept QB PHE 55 - HB3 PRO 52 8.333% * 1.6604% (0.53 1.00 0.08 0.02) = 1.660% kept HB2 PHE 59 - HB3 PRO 52 8.333% * 0.6625% (0.80 1.00 0.02 0.02) = 0.662% T HD2 ARG+ 54 - QB LYS+ 81 8.333% * 0.1878% (0.02 10.00 0.02 0.02) = 0.188% HB2 PHE 59 - QB LYS+ 81 8.333% * 0.0760% (0.09 1.00 0.02 0.02) = 0.076% QB PHE 55 - QB LYS+ 81 8.333% * 0.0499% (0.06 1.00 0.02 0.02) = 0.050% HD3 PRO 68 - QB LYS+ 81 8.333% * 0.0425% (0.05 1.00 0.02 0.02) = 0.043% HD3 PRO 93 - QB LYS+ 81 8.333% * 0.0390% (0.05 1.00 0.02 0.02) = 0.039% HB3 CYS 53 - QB LYS+ 81 8.333% * 0.0237% (0.03 1.00 0.02 0.02) = 0.024% Peak 2633 (1.45, 2.63, 32.81 ppm): 26 chemical-shift based assignments, quality = 0.315, support = 0.323, residual support = 0.512: HB3 LEU 115 - HG2 MET 96 3.846% * 16.3297% (0.25 0.47 1.28) = 16.330% kept HB3 LEU 67 - HG2 MET 96 3.846% * 15.9770% (0.19 0.60 0.44) = 15.977% kept HG LEU 40 - HG2 MET 96 3.846% * 12.9363% (0.25 0.37 0.70) = 12.936% kept HG LEU 67 - HG2 MET 96 3.846% * 10.2628% (0.21 0.34 0.44) = 10.263% kept HG LEU 115 - HG2 MET 96 3.846% * 7.1531% (0.08 0.62 1.28) = 7.153% kept QG LYS+ 66 - HG2 MET 96 3.846% * 6.5235% (0.25 0.19 0.02) = 6.524% kept HG2 LYS+ 102 - HG2 MET 96 3.846% * 4.0226% (0.29 0.10 0.02) = 4.023% kept HG LEU 73 - HG2 MET 96 3.846% * 3.7890% (0.28 0.09 0.02) = 3.789% kept HG2 LYS+ 102 - HB2 PRO 52 3.846% * 2.8144% (1.00 0.02 0.02) = 2.814% kept HG LEU 73 - HB2 PRO 52 3.846% * 2.7221% (0.97 0.02 0.02) = 2.722% kept HG LEU 40 - HB2 PRO 52 3.846% * 2.3560% (0.84 0.02 0.02) = 2.356% kept HB3 LEU 115 - HB2 PRO 52 3.846% * 2.3560% (0.84 0.02 0.02) = 2.356% kept QG LYS+ 66 - HB2 PRO 52 3.846% * 2.3560% (0.84 0.02 0.02) = 2.356% kept HG LEU 67 - HB2 PRO 52 3.846% * 2.0482% (0.73 0.02 0.02) = 2.048% kept HB3 LEU 67 - HB2 PRO 52 3.846% * 1.8247% (0.65 0.02 0.02) = 1.825% kept QB ALA 61 - HB2 PRO 52 3.846% * 1.3730% (0.49 0.02 0.02) = 1.373% kept HG LEU 80 - HB2 PRO 52 3.846% * 0.8706% (0.31 0.02 0.12) = 0.871% QB ALA 120 - HB2 PRO 52 3.846% * 0.7842% (0.28 0.02 0.02) = 0.784% HG LEU 115 - HB2 PRO 52 3.846% * 0.7842% (0.28 0.02 0.02) = 0.784% QB ALA 110 - HB2 PRO 52 3.846% * 0.7842% (0.28 0.02 0.02) = 0.784% HG12 ILE 19 - HB2 PRO 52 3.846% * 0.6280% (0.22 0.02 0.02) = 0.628% QB ALA 61 - HG2 MET 96 3.846% * 0.4033% (0.14 0.02 0.02) = 0.403% HG LEU 80 - HG2 MET 96 3.846% * 0.2557% (0.09 0.02 0.02) = 0.256% QB ALA 120 - HG2 MET 96 3.846% * 0.2304% (0.08 0.02 0.02) = 0.230% QB ALA 110 - HG2 MET 96 3.846% * 0.2304% (0.08 0.02 0.02) = 0.230% HG12 ILE 19 - HG2 MET 96 3.846% * 0.1845% (0.07 0.02 0.10) = 0.184% Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2634 (1.34, 3.98, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.905, support = 0.726, residual support = 0.255: HB2 LEU 63 - HD2 PRO 52 7.692% * 66.6085% (1.00 1.00 0.99 0.34) = 66.608% kept HB2 LEU 31 - HD2 PRO 52 7.692% * 19.7485% (0.90 1.00 0.33 0.12) = 19.748% kept T QB ALA 88 - HD2 PRO 52 7.692% * 2.3573% (0.18 10.00 0.02 0.02) = 2.357% kept T HG3 LYS+ 106 - HD2 PRO 52 7.692% * 2.0769% (0.15 10.00 0.02 0.02) = 2.077% kept HB3 ASP- 44 - HD2 PRO 52 7.692% * 1.3194% (0.98 1.00 0.02 0.02) = 1.319% kept HB3 LEU 80 - HD2 PRO 52 7.692% * 1.3194% (0.98 1.00 0.02 0.12) = 1.319% kept QB ALA 124 - HD2 PRO 52 7.692% * 1.2072% (0.90 1.00 0.02 0.02) = 1.207% kept HG2 LYS+ 111 - HD2 PRO 52 7.692% * 1.1243% (0.84 1.00 0.02 0.02) = 1.124% kept HG LEU 98 - HD2 PRO 52 7.692% * 1.0778% (0.80 1.00 0.02 0.02) = 1.078% kept QB ALA 84 - HD2 PRO 52 7.692% * 0.9246% (0.69 1.00 0.02 0.02) = 0.925% HB3 PRO 93 - HD2 PRO 52 7.692% * 0.8708% (0.65 1.00 0.02 0.02) = 0.871% HG2 LYS+ 99 - HD2 PRO 52 7.692% * 0.7621% (0.57 1.00 0.02 0.02) = 0.762% HG2 LYS+ 38 - HD2 PRO 52 7.692% * 0.6035% (0.45 1.00 0.02 0.02) = 0.603% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2635 (3.99, 3.84, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.79, support = 7.06, residual support = 200.3: O T HD2 PRO 52 - HD3 PRO 52 7.692% * 97.1447% (0.80 10.0 10.00 7.27 206.19) = 97.145% kept T HA SER 48 - HD3 PRO 52 7.692% * 1.2025% (0.99 1.0 10.00 0.02 0.02) = 1.202% kept T HB2 SER 82 - HD3 PRO 52 7.692% * 0.8810% (0.73 1.0 10.00 0.02 0.02) = 0.881% T HA VAL 70 - HD3 PRO 52 7.692% * 0.2401% (0.20 1.0 10.00 0.02 0.02) = 0.240% HA ALA 88 - HD3 PRO 52 7.692% * 0.1171% (0.97 1.0 1.00 0.02 0.02) = 0.117% HA GLN 32 - HD3 PRO 52 7.692% * 0.1148% (0.95 1.0 1.00 0.02 0.02) = 0.115% HA VAL 18 - HD3 PRO 52 7.692% * 0.0785% (0.65 1.0 1.00 0.02 0.02) = 0.078% HA GLU- 29 - HD3 PRO 52 7.692% * 0.0736% (0.61 1.0 1.00 0.02 0.02) = 0.074% HA LYS+ 33 - HD3 PRO 52 7.692% * 0.0544% (0.45 1.0 1.00 0.02 0.02) = 0.054% HA LYS+ 65 - HD3 PRO 52 7.692% * 0.0270% (0.22 1.0 1.00 0.02 0.02) = 0.027% HA GLN 116 - HD3 PRO 52 7.692% * 0.0240% (0.20 1.0 1.00 0.02 0.02) = 0.024% HA2 GLY 16 - HD3 PRO 52 7.692% * 0.0212% (0.18 1.0 1.00 0.02 0.02) = 0.021% QB SER 85 - HD3 PRO 52 7.692% * 0.0212% (0.18 1.0 1.00 0.02 0.02) = 0.021% Peak 2636 (3.85, 3.98, 51.93 ppm): 9 chemical-shift based assignments, quality = 0.809, support = 6.86, residual support = 185.4: O T HD3 PRO 52 - HD2 PRO 52 11.111% * 87.7122% (0.87 10.0 10.00 7.27 206.19) = 87.712% kept HB2 CYS 53 - HD2 PRO 52 11.111% * 9.5115% (0.38 1.0 1.00 5.01 47.81) = 9.511% kept HA GLN 30 - HD2 PRO 52 11.111% * 1.6099% (0.80 1.0 1.00 0.40 0.02) = 1.610% kept T HB3 SER 82 - HD2 PRO 52 11.111% * 0.9334% (0.92 1.0 10.00 0.02 0.02) = 0.933% QB SER 13 - HD2 PRO 52 11.111% * 0.0654% (0.65 1.0 1.00 0.02 0.02) = 0.065% HB THR 39 - HD2 PRO 52 11.111% * 0.0613% (0.61 1.0 1.00 0.02 0.02) = 0.061% HA ILE 89 - HD2 PRO 52 11.111% * 0.0453% (0.45 1.0 1.00 0.02 0.02) = 0.045% HB3 SER 37 - HD2 PRO 52 11.111% * 0.0453% (0.45 1.0 1.00 0.02 0.02) = 0.045% HB THR 118 - HD2 PRO 52 11.111% * 0.0156% (0.15 1.0 1.00 0.02 0.02) = 0.016% Peak 2637 (4.28, 3.84, 51.93 ppm): 11 chemical-shift based assignments, quality = 0.771, support = 3.68, residual support = 11.2: O HA1 GLY 51 - HD3 PRO 52 9.091% * 92.9211% (0.76 10.0 1.00 3.95 12.09) = 92.921% kept HA SER 85 - HD3 PRO 52 9.091% * 2.3656% (0.90 1.0 1.00 0.43 0.02) = 2.366% kept HA GLU- 79 - HD3 PRO 52 9.091% * 2.0774% (0.92 1.0 1.00 0.37 0.02) = 2.077% kept T HA ILE 103 - HD3 PRO 52 9.091% * 1.1734% (0.97 1.0 10.00 0.02 0.02) = 1.173% kept T HA THR 39 - HD3 PRO 52 9.091% * 1.0547% (0.87 1.0 10.00 0.02 0.02) = 1.055% kept HB THR 77 - HD3 PRO 52 9.091% * 0.1090% (0.90 1.0 1.00 0.02 0.02) = 0.109% HA ASP- 44 - HD3 PRO 52 9.091% * 0.1016% (0.84 1.0 1.00 0.02 0.02) = 0.102% HA MET 11 - HD3 PRO 52 9.091% * 0.0974% (0.80 1.0 1.00 0.02 0.02) = 0.097% HA ALA 57 - HD3 PRO 52 9.091% * 0.0545% (0.45 1.0 1.00 0.02 0.02) = 0.055% HA ALA 12 - HD3 PRO 52 9.091% * 0.0241% (0.20 1.0 1.00 0.02 0.02) = 0.024% HA ASP- 86 - HD3 PRO 52 9.091% * 0.0213% (0.18 1.0 1.00 0.02 0.38) = 0.021% Peak 2638 (4.29, 3.98, 51.93 ppm): 12 chemical-shift based assignments, quality = 0.502, support = 3.54, residual support = 8.4: O HA1 GLY 51 - HD2 PRO 52 8.333% * 69.3207% (0.34 10.0 1.00 5.00 12.09) = 69.321% kept T HA SER 85 - HD2 PRO 52 8.333% * 24.8193% (0.97 1.0 10.00 0.25 0.02) = 24.819% kept T HA ILE 103 - HD2 PRO 52 8.333% * 1.8226% (0.90 1.0 10.00 0.02 0.02) = 1.823% kept HA ASP- 86 - HD2 PRO 52 8.333% * 1.7530% (0.53 1.0 1.00 0.33 0.38) = 1.753% kept T HA THR 39 - HD2 PRO 52 8.333% * 0.9111% (0.45 1.0 10.00 0.02 0.02) = 0.911% HA GLU- 79 - HD2 PRO 52 8.333% * 0.5355% (0.53 1.0 1.00 0.10 0.02) = 0.535% HA MET 11 - HD2 PRO 52 8.333% * 0.2028% (1.00 1.0 1.00 0.02 0.02) = 0.203% HA ASP- 44 - HD2 PRO 52 8.333% * 0.2014% (0.99 1.0 1.00 0.02 0.02) = 0.201% HB THR 77 - HD2 PRO 52 8.333% * 0.1961% (0.97 1.0 1.00 0.02 0.02) = 0.196% HA ALA 12 - HD2 PRO 52 8.333% * 0.1151% (0.57 1.0 1.00 0.02 0.02) = 0.115% HA GLU- 14 - HD2 PRO 52 8.333% * 0.0911% (0.45 1.0 1.00 0.02 0.02) = 0.091% HA LEU 104 - HD2 PRO 52 8.333% * 0.0314% (0.15 1.0 1.00 0.02 0.02) = 0.031% Peak 2639 (2.33, 3.84, 51.93 ppm): 7 chemical-shift based assignments, quality = 0.886, support = 6.17, residual support = 200.9: O HG2 PRO 52 - HD3 PRO 52 14.286% * 97.4375% (0.90 10.0 6.31 206.19) = 97.437% kept HB2 GLU- 79 - HD3 PRO 52 14.286% * 2.2875% (0.53 1.0 0.80 0.02) = 2.287% kept HG3 GLU- 25 - HD3 PRO 52 14.286% * 0.1077% (0.99 1.0 0.02 0.02) = 0.108% QG GLU- 114 - HD3 PRO 52 14.286% * 0.0487% (0.45 1.0 0.02 0.02) = 0.049% HG2 MET 92 - HD3 PRO 52 14.286% * 0.0408% (0.38 1.0 0.02 0.02) = 0.041% HG3 GLU- 36 - HD3 PRO 52 14.286% * 0.0408% (0.38 1.0 0.02 0.02) = 0.041% HB2 PRO 58 - HD3 PRO 52 14.286% * 0.0371% (0.34 1.0 0.02 0.02) = 0.037% Peak 2640 (2.08, 3.84, 51.93 ppm): 8 chemical-shift based assignments, quality = 0.959, support = 6.37, residual support = 204.9: O HG3 PRO 52 - HD3 PRO 52 12.500% * 99.3977% (0.97 10.0 1.00 6.40 206.19) = 99.398% kept T HB2 PRO 93 - HD3 PRO 52 12.500% * 0.2038% (0.20 1.0 10.00 0.02 0.02) = 0.204% HG2 PRO 58 - HD3 PRO 52 12.500% * 0.0994% (0.97 1.0 1.00 0.02 0.02) = 0.099% HB2 GLU- 14 - HD3 PRO 52 12.500% * 0.0951% (0.92 1.0 1.00 0.02 0.02) = 0.095% HG2 MET 11 - HD3 PRO 52 12.500% * 0.0924% (0.90 1.0 1.00 0.02 0.02) = 0.092% HB2 PRO 68 - HD3 PRO 52 12.500% * 0.0542% (0.53 1.0 1.00 0.02 0.02) = 0.054% QB GLN 32 - HD3 PRO 52 12.500% * 0.0318% (0.31 1.0 1.00 0.02 0.02) = 0.032% HB VAL 24 - HD3 PRO 52 12.500% * 0.0257% (0.25 1.0 1.00 0.02 0.02) = 0.026% Peak 2641 (1.85, 3.84, 51.93 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 6.45, residual support = 198.1: O HB3 PRO 52 - HD3 PRO 52 7.143% * 96.0831% (0.57 10.0 6.70 206.19) = 96.083% kept QB LYS+ 33 - HD3 PRO 52 7.143% * 2.6629% (0.84 1.0 0.38 0.02) = 2.663% kept HG3 PRO 68 - HD3 PRO 52 7.143% * 0.1664% (0.98 1.0 0.02 0.02) = 0.166% HB ILE 103 - HD3 PRO 52 7.143% * 0.1638% (0.97 1.0 0.02 0.02) = 0.164% HG2 ARG+ 54 - HD3 PRO 52 7.143% * 0.1605% (0.95 1.0 0.02 1.04) = 0.161% HB3 ASP- 105 - HD3 PRO 52 7.143% * 0.1567% (0.92 1.0 0.02 0.02) = 0.157% HB3 GLN 90 - HD3 PRO 52 7.143% * 0.1297% (0.76 1.0 0.02 0.02) = 0.130% QB LYS+ 81 - HD3 PRO 52 7.143% * 0.1166% (0.69 1.0 0.02 0.02) = 0.117% QB LYS+ 106 - HD3 PRO 52 7.143% * 0.1098% (0.65 1.0 0.02 0.02) = 0.110% HG LEU 123 - HD3 PRO 52 7.143% * 0.0961% (0.57 1.0 0.02 0.02) = 0.096% HG12 ILE 103 - HD3 PRO 52 7.143% * 0.0524% (0.31 1.0 0.02 0.02) = 0.052% HB ILE 56 - HD3 PRO 52 7.143% * 0.0423% (0.25 1.0 0.02 0.02) = 0.042% HB VAL 41 - HD3 PRO 52 7.143% * 0.0336% (0.20 1.0 0.02 0.02) = 0.034% HB3 LYS+ 38 - HD3 PRO 52 7.143% * 0.0262% (0.15 1.0 0.02 0.02) = 0.026% Peak 2642 (8.10, 3.84, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.575, support = 5.74, residual support = 42.8: HN CYS 53 - HD3 PRO 52 25.000% * 89.4802% (0.61 6.32 47.81) = 89.480% kept HN ALA 34 - HD3 PRO 52 25.000% * 6.6909% (0.28 1.03 0.02) = 6.691% kept HN LEU 80 - HD3 PRO 52 25.000% * 3.5270% (0.38 0.40 0.12) = 3.527% kept HN THR 26 - HD3 PRO 52 25.000% * 0.3019% (0.65 0.02 0.02) = 0.302% Peak 2643 (9.58, 3.84, 51.93 ppm): 2 chemical-shift based assignments, quality = 0.918, support = 3.36, residual support = 12.0: HN GLY 51 - HD3 PRO 52 50.000% * 99.4464% (0.92 3.38 12.09) = 99.446% kept HN VAL 107 - HD3 PRO 52 50.000% * 0.5536% (0.87 0.02 0.02) = 0.554% Peak 2644 (7.85, 3.98, 51.93 ppm): 6 chemical-shift based assignments, quality = 0.837, support = 1.84, residual support = 1.28: HN ASP- 62 - HD2 PRO 52 16.667% * 56.3330% (0.92 2.36 1.77) = 56.333% kept HN ARG+ 54 - HD2 PRO 52 16.667% * 25.8808% (0.61 1.65 1.04) = 25.881% kept HN LEU 31 - HD2 PRO 52 16.667% * 14.4827% (0.97 0.58 0.12) = 14.483% kept HN PHE 55 - HD2 PRO 52 16.667% * 2.7449% (0.73 0.15 0.02) = 2.745% kept HN LYS+ 38 - HD2 PRO 52 16.667% * 0.4295% (0.20 0.08 0.02) = 0.429% HN ALA 88 - HD2 PRO 52 16.667% * 0.1291% (0.25 0.02 0.02) = 0.129% Peak 2645 (8.10, 3.98, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.565, support = 6.9, residual support = 40.3: HN CYS 53 - HD2 PRO 52 25.000% * 84.2943% (0.61 7.92 47.81) = 84.294% kept HN LEU 80 - HD2 PRO 52 25.000% * 11.0249% (0.38 1.67 0.12) = 11.025% kept HN ALA 34 - HD2 PRO 52 25.000% * 4.4536% (0.28 0.91 0.02) = 4.454% kept HN THR 26 - HD2 PRO 52 25.000% * 0.2272% (0.65 0.02 0.02) = 0.227% Peak 2647 (2.79, 3.34, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.861, support = 0.989, residual support = 2.09: QB CYS 50 - HB3 CYS 53 20.000% * 47.0208% (0.92 1.28 3.83) = 47.021% kept QE LYS+ 74 - HB3 CYS 53 20.000% * 33.7512% (0.95 0.90 0.76) = 33.751% kept HB3 ASN 69 - HB3 CYS 53 20.000% * 11.1477% (0.57 0.50 0.26) = 11.148% kept HB3 ASP- 78 - HB3 CYS 53 20.000% * 7.9411% (0.57 0.35 0.02) = 7.941% kept HB2 PHE 72 - HB3 CYS 53 20.000% * 0.1391% (0.18 0.02 0.02) = 0.139% Peak 2648 (2.80, 3.83, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.916, support = 1.23, residual support = 3.48: T QB CYS 50 - HB2 CYS 53 20.000% * 89.2233% (0.92 10.00 1.29 3.83) = 89.223% kept QE LYS+ 74 - HB2 CYS 53 20.000% * 6.4389% (0.90 1.00 0.96 0.76) = 6.439% kept HB3 ASN 69 - HB2 CYS 53 20.000% * 3.6350% (0.97 1.00 0.50 0.26) = 3.635% kept HB3 ASP- 78 - HB2 CYS 53 20.000% * 0.6179% (0.18 1.00 0.47 0.02) = 0.618% HB2 PHE 72 - HB2 CYS 53 20.000% * 0.0849% (0.57 1.00 0.02 0.02) = 0.085% Peak 2650 (1.26, 4.17, 63.73 ppm): 10 chemical-shift based assignments, quality = 0.787, support = 0.0574, residual support = 0.0275: T QG2 ILE 56 - HA CYS 53 10.000% * 27.8438% (0.95 10.00 0.02 0.02) = 27.844% kept QG2 THR 39 - HA CYS 53 10.000% * 19.6686% (0.90 1.00 0.15 0.02) = 19.669% kept T HG13 ILE 19 - HA CYS 53 10.000% * 16.6644% (0.57 10.00 0.02 0.02) = 16.664% kept HG3 LYS+ 38 - HA CYS 53 10.000% * 11.2342% (1.00 1.00 0.08 0.02) = 11.234% kept QB ALA 34 - HA CYS 53 10.000% * 9.4360% (0.80 1.00 0.08 0.02) = 9.436% kept T HG LEU 71 - HA CYS 53 10.000% * 9.0849% (0.31 10.00 0.02 0.02) = 9.085% kept QB ALA 91 - HA CYS 53 10.000% * 2.6398% (0.90 1.00 0.02 0.02) = 2.640% kept QG2 THR 23 - HA CYS 53 10.000% * 1.3196% (0.45 1.00 0.02 0.02) = 1.320% kept HG3 LYS+ 99 - HA CYS 53 10.000% * 1.1047% (0.38 1.00 0.02 0.02) = 1.105% kept HG2 LYS+ 74 - HA CYS 53 10.000% * 1.0040% (0.34 1.00 0.02 0.76) = 1.004% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2651 (8.10, 4.17, 63.73 ppm): 4 chemical-shift based assignments, quality = 0.599, support = 4.54, residual support = 39.1: O HN CYS 53 - HA CYS 53 25.000% * 98.7345% (0.61 10.0 4.60 39.55) = 98.735% kept HN LEU 80 - HA CYS 53 25.000% * 0.6878% (0.38 1.0 0.23 0.02) = 0.688% HN ALA 34 - HA CYS 53 25.000% * 0.4724% (0.28 1.0 0.21 0.02) = 0.472% HN THR 26 - HA CYS 53 25.000% * 0.1053% (0.65 1.0 0.02 0.02) = 0.105% Peak 2652 (8.10, 3.83, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.599, support = 4.68, residual support = 39.1: O HN CYS 53 - HB2 CYS 53 25.000% * 98.7345% (0.61 10.0 4.74 39.55) = 98.735% kept HN LEU 80 - HB2 CYS 53 25.000% * 0.6878% (0.38 1.0 0.23 0.02) = 0.688% HN ALA 34 - HB2 CYS 53 25.000% * 0.4724% (0.28 1.0 0.21 0.02) = 0.472% HN THR 26 - HB2 CYS 53 25.000% * 0.1053% (0.65 1.0 0.02 0.02) = 0.105% Peak 2653 (7.86, 3.83, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.917, support = 4.01, residual support = 18.1: HN ARG+ 54 - HB2 CYS 53 20.000% * 70.7818% (0.97 5.18 25.26) = 70.782% kept HN ASP- 62 - HB2 CYS 53 20.000% * 19.4535% (0.95 1.45 1.31) = 19.454% kept HN LYS+ 38 - HB2 CYS 53 20.000% * 5.2121% (0.57 0.65 0.02) = 5.212% kept HN PHE 55 - HB2 CYS 53 20.000% * 3.5283% (0.31 0.81 0.02) = 3.528% kept HN LEU 31 - HB2 CYS 53 20.000% * 1.0242% (0.90 0.08 0.02) = 1.024% kept Peak 2654 (7.87, 3.34, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.817, support = 4.39, residual support = 20.2: HN ARG+ 54 - HB3 CYS 53 25.000% * 79.2755% (0.87 5.22 25.26) = 79.275% kept HN ASP- 62 - HB3 CYS 53 25.000% * 14.7965% (0.53 1.61 1.31) = 14.796% kept HN LYS+ 38 - HB3 CYS 53 25.000% * 5.2958% (0.97 0.31 0.02) = 5.296% kept HN LEU 31 - HB3 CYS 53 25.000% * 0.6323% (0.45 0.08 0.02) = 0.632% Peak 2655 (1.61, 3.34, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.842, support = 4.53, residual support = 128.3: O T HG3 ARG+ 54 - HD2 ARG+ 54 20.000% * 96.0006% (0.87 10.0 10.00 4.69 133.64) = 96.001% kept QB ALA 57 - HD2 ARG+ 54 20.000% * 1.6314% (0.20 1.0 1.00 1.49 0.15) = 1.631% kept QD LYS+ 33 - HD2 ARG+ 54 20.000% * 1.3976% (0.45 1.0 1.00 0.56 0.25) = 1.398% kept HB3 LEU 123 - HD2 ARG+ 54 20.000% * 0.9458% (0.45 1.0 1.00 0.38 0.02) = 0.946% HD3 LYS+ 111 - HD2 ARG+ 54 20.000% * 0.0246% (0.22 1.0 1.00 0.02 0.02) = 0.025% Peak 2656 (3.35, 3.25, 43.59 ppm): 6 chemical-shift based assignments, quality = 0.833, support = 3.5, residual support = 112.1: O T HD2 ARG+ 54 - HD3 ARG+ 54 16.667% * 81.2957% (0.87 10.0 10.00 3.60 133.64) = 81.296% kept HB3 CYS 53 - HD3 ARG+ 54 16.667% * 12.0075% (0.80 1.0 1.00 3.20 25.26) = 12.008% kept QB PHE 55 - HD3 ARG+ 54 16.667% * 6.5635% (0.49 1.0 1.00 2.88 6.19) = 6.563% kept HD3 PRO 93 - HD3 ARG+ 54 16.667% * 0.0568% (0.61 1.0 1.00 0.02 0.02) = 0.057% HD3 PRO 68 - HD3 ARG+ 54 16.667% * 0.0531% (0.57 1.0 1.00 0.02 0.02) = 0.053% HB2 PHE 59 - HD3 ARG+ 54 16.667% * 0.0234% (0.25 1.0 1.00 0.02 0.02) = 0.023% Peak 2657 (3.24, 3.34, 43.59 ppm): 2 chemical-shift based assignments, quality = 0.997, support = 3.6, residual support = 133.5: O T HD3 ARG+ 54 - HD2 ARG+ 54 50.000% * 99.9131% (1.00 10.0 10.00 3.60 133.64) = 99.913% kept HB3 HIS 22 - HD2 ARG+ 54 50.000% * 0.0869% (0.87 1.0 1.00 0.02 0.02) = 0.087% Peak 2658 (1.61, 3.25, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.854, support = 3.56, residual support = 130.7: O T HG3 ARG+ 54 - HD3 ARG+ 54 20.000% * 97.7999% (0.87 10.0 10.00 3.64 133.64) = 97.800% kept QD LYS+ 33 - HD3 ARG+ 54 20.000% * 1.1891% (0.45 1.0 1.00 0.47 0.25) = 1.189% kept HB3 LEU 123 - HD3 ARG+ 54 20.000% * 0.9636% (0.45 1.0 1.00 0.38 0.02) = 0.964% HD3 LYS+ 111 - HD3 ARG+ 54 20.000% * 0.0251% (0.22 1.0 1.00 0.02 0.02) = 0.025% QB ALA 57 - HD3 ARG+ 54 20.000% * 0.0223% (0.20 1.0 1.00 0.02 0.15) = 0.022% Peak 2659 (1.88, 3.25, 43.59 ppm): 13 chemical-shift based assignments, quality = 0.475, support = 3.66, residual support = 130.5: O T HG2 ARG+ 54 - HD3 ARG+ 54 7.692% * 97.6350% (0.49 10.0 10.00 3.75 133.64) = 97.635% kept T HG3 PRO 68 - HD3 ARG+ 54 7.692% * 0.8246% (0.41 1.0 10.00 0.02 0.02) = 0.825% HB ILE 56 - HD3 ARG+ 54 7.692% * 0.1988% (0.99 1.0 1.00 0.02 0.24) = 0.199% HB3 LYS+ 38 - HD3 ARG+ 54 7.692% * 0.1852% (0.92 1.0 1.00 0.02 0.67) = 0.185% QB LYS+ 106 - HD3 ARG+ 54 7.692% * 0.1675% (0.84 1.0 1.00 0.02 0.02) = 0.168% QB LYS+ 81 - HD3 ARG+ 54 7.692% * 0.1606% (0.80 1.0 1.00 0.02 0.02) = 0.161% HB3 GLN 30 - HD3 ARG+ 54 7.692% * 0.1533% (0.76 1.0 1.00 0.02 0.02) = 0.153% HB3 GLN 90 - HD3 ARG+ 54 7.692% * 0.1457% (0.73 1.0 1.00 0.02 0.02) = 0.146% QB LYS+ 33 - HD3 ARG+ 54 7.692% * 0.1298% (0.65 1.0 1.00 0.02 0.25) = 0.130% HB2 MET 92 - HD3 ARG+ 54 7.692% * 0.1217% (0.61 1.0 1.00 0.02 0.02) = 0.122% HB3 ASP- 105 - HD3 ARG+ 54 7.692% * 0.1055% (0.53 1.0 1.00 0.02 0.02) = 0.106% HB ILE 103 - HD3 ARG+ 54 7.692% * 0.0899% (0.45 1.0 1.00 0.02 0.02) = 0.090% HB3 PRO 58 - HD3 ARG+ 54 7.692% * 0.0825% (0.41 1.0 1.00 0.02 0.02) = 0.082% Peak 2660 (2.04, 3.25, 43.59 ppm): 12 chemical-shift based assignments, quality = 0.719, support = 3.92, residual support = 132.4: O HB2 ARG+ 54 - HD3 ARG+ 54 8.333% * 99.0727% (0.73 10.0 3.95 133.64) = 99.073% kept HB3 GLU- 100 - HD3 ARG+ 54 8.333% * 0.1352% (0.99 1.0 0.02 0.02) = 0.135% HG3 GLN 30 - HD3 ARG+ 54 8.333% * 0.1317% (0.97 1.0 0.02 0.02) = 0.132% HB2 GLN 30 - HD3 ARG+ 54 8.333% * 0.1317% (0.97 1.0 0.02 0.02) = 0.132% HB ILE 119 - HD3 ARG+ 54 8.333% * 0.1317% (0.97 1.0 0.02 0.02) = 0.132% HB VAL 108 - HD3 ARG+ 54 8.333% * 0.1092% (0.80 1.0 0.02 0.02) = 0.109% HB3 PRO 68 - HD3 ARG+ 54 8.333% * 0.0883% (0.65 1.0 0.02 0.02) = 0.088% HB2 PRO 93 - HD3 ARG+ 54 8.333% * 0.0561% (0.41 1.0 0.02 0.02) = 0.056% HB2 LYS+ 111 - HD3 ARG+ 54 8.333% * 0.0465% (0.34 1.0 0.02 0.02) = 0.047% HB2 GLN 17 - HD3 ARG+ 54 8.333% * 0.0379% (0.28 1.0 0.02 0.02) = 0.038% QB GLU- 15 - HD3 ARG+ 54 8.333% * 0.0379% (0.28 1.0 0.02 0.02) = 0.038% HB3 GLU- 25 - HD3 ARG+ 54 8.333% * 0.0211% (0.15 1.0 0.02 0.02) = 0.021% Peak 2661 (1.86, 1.60, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.901, support = 4.8, residual support = 128.9: O T HG2 ARG+ 54 - HG3 ARG+ 54 7.143% * 96.4781% (0.92 10.0 10.00 4.97 133.64) = 96.478% kept T QB LYS+ 33 - HG3 ARG+ 54 7.143% * 1.0359% (0.99 1.0 10.00 0.02 0.25) = 1.036% kept T HG3 PRO 68 - HG3 ARG+ 54 7.143% * 0.9066% (0.87 1.0 10.00 0.02 0.02) = 0.907% HB3 LYS+ 38 - HG3 ARG+ 54 7.143% * 0.7282% (0.49 1.0 1.00 0.29 0.67) = 0.728% T HG LEU 123 - HG3 ARG+ 54 7.143% * 0.2068% (0.20 1.0 10.00 0.02 0.02) = 0.207% HB3 GLN 90 - HG3 ARG+ 54 7.143% * 0.1045% (1.00 1.0 1.00 0.02 0.02) = 0.105% QB LYS+ 81 - HG3 ARG+ 54 7.143% * 0.1036% (0.99 1.0 1.00 0.02 0.02) = 0.104% QB LYS+ 106 - HG3 ARG+ 54 7.143% * 0.1024% (0.98 1.0 1.00 0.02 0.02) = 0.102% HB3 ASP- 105 - HG3 ARG+ 54 7.143% * 0.0989% (0.95 1.0 1.00 0.02 0.02) = 0.099% HB ILE 103 - HG3 ARG+ 54 7.143% * 0.0937% (0.90 1.0 1.00 0.02 0.02) = 0.094% HB ILE 56 - HG3 ARG+ 54 7.143% * 0.0676% (0.65 1.0 1.00 0.02 0.24) = 0.068% HB3 GLN 30 - HG3 ARG+ 54 7.143% * 0.0323% (0.31 1.0 1.00 0.02 0.02) = 0.032% HB2 MET 92 - HG3 ARG+ 54 7.143% * 0.0207% (0.20 1.0 1.00 0.02 0.02) = 0.021% HB3 PRO 52 - HG3 ARG+ 54 7.143% * 0.0207% (0.20 1.0 1.00 0.02 1.04) = 0.021% Peak 2662 (2.03, 1.60, 27.63 ppm): 13 chemical-shift based assignments, quality = 0.326, support = 4.82, residual support = 125.7: O HB2 ARG+ 54 - HG3 ARG+ 54 7.692% * 94.0754% (0.31 10.0 5.11 133.64) = 94.075% kept HG3 GLN 30 - HG3 ARG+ 54 7.692% * 4.0249% (0.90 1.0 0.29 0.02) = 4.025% kept HB3 PRO 68 - HG3 ARG+ 54 7.692% * 0.2988% (0.98 1.0 0.02 0.02) = 0.299% HB2 LYS+ 111 - HG3 ARG+ 54 7.692% * 0.2329% (0.76 1.0 0.02 0.02) = 0.233% HB3 GLU- 100 - HG3 ARG+ 54 7.692% * 0.2094% (0.69 1.0 0.02 0.02) = 0.209% QB GLU- 15 - HG3 ARG+ 54 7.692% * 0.2094% (0.69 1.0 0.02 0.02) = 0.209% HB2 GLN 17 - HG3 ARG+ 54 7.692% * 0.2094% (0.69 1.0 0.02 0.02) = 0.209% HB ILE 119 - HG3 ARG+ 54 7.692% * 0.1849% (0.61 1.0 0.02 0.02) = 0.185% HB2 GLN 30 - HG3 ARG+ 54 7.692% * 0.1849% (0.61 1.0 0.02 0.02) = 0.185% HB3 GLU- 25 - HG3 ARG+ 54 7.692% * 0.1484% (0.49 1.0 0.02 0.02) = 0.148% HB VAL 108 - HG3 ARG+ 54 7.692% * 0.1144% (0.38 1.0 0.02 0.02) = 0.114% QB GLU- 114 - HG3 ARG+ 54 7.692% * 0.0603% (0.20 1.0 0.02 0.02) = 0.060% HB ILE 19 - HG3 ARG+ 54 7.692% * 0.0470% (0.15 1.0 0.02 0.02) = 0.047% Peak 2663 (4.11, 1.60, 27.63 ppm): 9 chemical-shift based assignments, quality = 0.996, support = 4.85, residual support = 133.1: O HA ARG+ 54 - HG3 ARG+ 54 11.111% * 99.5710% (1.00 10.0 4.87 133.64) = 99.571% kept HA ALA 124 - HG3 ARG+ 54 11.111% * 0.0976% (0.98 1.0 0.02 0.02) = 0.098% HA LYS+ 81 - HG3 ARG+ 54 11.111% * 0.0644% (0.65 1.0 0.02 0.02) = 0.064% HA ASN 28 - HG3 ARG+ 54 11.111% * 0.0644% (0.65 1.0 0.02 0.02) = 0.064% HA LEU 115 - HG3 ARG+ 54 11.111% * 0.0604% (0.61 1.0 0.02 0.64) = 0.060% HA GLU- 36 - HG3 ARG+ 54 11.111% * 0.0524% (0.53 1.0 0.02 0.02) = 0.052% HA ALA 34 - HG3 ARG+ 54 11.111% * 0.0446% (0.45 1.0 0.02 0.02) = 0.045% HA1 GLY 101 - HG3 ARG+ 54 11.111% * 0.0277% (0.28 1.0 0.02 0.02) = 0.028% HA GLU- 114 - HG3 ARG+ 54 11.111% * 0.0174% (0.18 1.0 0.02 0.02) = 0.017% Peak 2665 (3.26, 1.60, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.64, residual support = 133.6: O T HD3 ARG+ 54 - HG3 ARG+ 54 50.000% * 99.9462% (0.76 10.0 10.00 3.64 133.64) = 99.946% kept HB3 HIS 22 - HG3 ARG+ 54 50.000% * 0.0538% (0.41 1.0 1.00 0.02 0.02) = 0.054% Peak 2666 (3.35, 1.60, 27.63 ppm): 6 chemical-shift based assignments, quality = 0.828, support = 4.5, residual support = 108.0: O T HD2 ARG+ 54 - HG3 ARG+ 54 16.667% * 77.6784% (0.87 10.0 10.00 4.69 133.64) = 77.678% kept HB3 CYS 53 - HG3 ARG+ 54 16.667% * 14.6621% (0.80 1.0 1.00 4.09 25.26) = 14.662% kept QB PHE 55 - HG3 ARG+ 54 16.667% * 7.5322% (0.49 1.0 1.00 3.46 6.19) = 7.532% kept HD3 PRO 93 - HG3 ARG+ 54 16.667% * 0.0543% (0.61 1.0 1.00 0.02 0.02) = 0.054% HD3 PRO 68 - HG3 ARG+ 54 16.667% * 0.0507% (0.57 1.0 1.00 0.02 0.02) = 0.051% HB2 PHE 59 - HG3 ARG+ 54 16.667% * 0.0223% (0.25 1.0 1.00 0.02 0.02) = 0.022% Peak 2667 (7.87, 1.60, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 5.3, residual support = 106.7: HN ARG+ 54 - HG3 ARG+ 54 25.000% * 79.8028% (0.87 6.43 133.64) = 79.803% kept HN LYS+ 38 - HG3 ARG+ 54 25.000% * 12.0020% (0.97 0.87 0.67) = 12.002% kept HN ASP- 62 - HG3 ARG+ 54 25.000% * 6.6033% (0.53 0.88 0.02) = 6.603% kept HN LEU 31 - HG3 ARG+ 54 25.000% * 1.5919% (0.45 0.25 0.02) = 1.592% kept Peak 2668 (1.61, 1.86, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.77, support = 3.99, residual support = 103.6: O T HG3 ARG+ 54 - HG2 ARG+ 54 10.000% * 77.5315% (0.87 10.0 10.00 4.97 133.64) = 77.531% kept T QD LYS+ 33 - HG2 ARG+ 54 10.000% * 14.1345% (0.45 1.0 10.00 0.71 0.25) = 14.135% kept T HB3 LEU 123 - HG2 ARG+ 54 10.000% * 7.6388% (0.45 1.0 10.00 0.38 0.02) = 7.639% kept T HG3 ARG+ 54 - HG3 PRO 68 10.000% * 0.2069% (0.23 1.0 10.00 0.02 0.02) = 0.207% T HD3 LYS+ 111 - HG2 ARG+ 54 10.000% * 0.1990% (0.22 1.0 10.00 0.02 0.02) = 0.199% T QD LYS+ 33 - HG3 PRO 68 10.000% * 0.1069% (0.12 1.0 10.00 0.02 0.02) = 0.107% T HB3 LEU 123 - HG3 PRO 68 10.000% * 0.1069% (0.12 1.0 10.00 0.02 0.02) = 0.107% T HD3 LYS+ 111 - HG3 PRO 68 10.000% * 0.0531% (0.06 1.0 10.00 0.02 0.02) = 0.053% QB ALA 57 - HG2 ARG+ 54 10.000% * 0.0177% (0.20 1.0 1.00 0.02 0.15) = 0.018% QB ALA 57 - HG3 PRO 68 10.000% * 0.0047% (0.05 1.0 1.00 0.02 0.38) = 0.005% Peak 2669 (2.02, 1.86, 27.63 ppm): 24 chemical-shift based assignments, quality = 0.181, support = 2.33, residual support = 30.8: O HB3 PRO 68 - HG3 PRO 68 4.167% * 63.0750% (0.22 10.0 1.00 2.50 31.74) = 63.075% kept O HG2 PRO 68 - HG3 PRO 68 4.167% * 33.8555% (0.12 10.0 1.00 2.22 31.74) = 33.856% kept T HB2 GLN 30 - HG2 ARG+ 54 4.167% * 0.5600% (0.20 1.0 10.00 0.02 0.02) = 0.560% HB2 LYS+ 111 - HG2 ARG+ 54 4.167% * 0.2824% (1.00 1.0 1.00 0.02 0.02) = 0.282% QB GLU- 15 - HG2 ARG+ 54 4.167% * 0.2824% (1.00 1.0 1.00 0.02 0.02) = 0.282% HB2 GLN 17 - HG2 ARG+ 54 4.167% * 0.2824% (1.00 1.0 1.00 0.02 0.02) = 0.282% HB3 GLU- 25 - HG2 ARG+ 54 4.167% * 0.2612% (0.92 1.0 1.00 0.02 0.02) = 0.261% HB3 PRO 68 - HG2 ARG+ 54 4.167% * 0.2364% (0.84 1.0 1.00 0.02 0.02) = 0.236% QB GLU- 114 - HG2 ARG+ 54 4.167% * 0.1716% (0.61 1.0 1.00 0.02 0.02) = 0.172% HB ILE 19 - HG2 ARG+ 54 4.167% * 0.1489% (0.53 1.0 1.00 0.02 0.02) = 0.149% HG3 GLN 30 - HG2 ARG+ 54 4.167% * 0.1269% (0.45 1.0 1.00 0.02 0.02) = 0.127% HG2 PRO 68 - HG2 ARG+ 54 4.167% * 0.1269% (0.45 1.0 1.00 0.02 0.02) = 0.127% HB2 LYS+ 111 - HG3 PRO 68 4.167% * 0.0753% (0.27 1.0 1.00 0.02 0.02) = 0.075% QB GLU- 15 - HG3 PRO 68 4.167% * 0.0753% (0.27 1.0 1.00 0.02 0.02) = 0.075% HB2 GLN 17 - HG3 PRO 68 4.167% * 0.0753% (0.27 1.0 1.00 0.02 0.02) = 0.075% HB3 GLU- 100 - HG2 ARG+ 54 4.167% * 0.0706% (0.25 1.0 1.00 0.02 0.02) = 0.071% HB3 GLU- 25 - HG3 PRO 68 4.167% * 0.0697% (0.25 1.0 1.00 0.02 0.02) = 0.070% HB ILE 119 - HG2 ARG+ 54 4.167% * 0.0560% (0.20 1.0 1.00 0.02 0.02) = 0.056% QB GLU- 114 - HG3 PRO 68 4.167% * 0.0458% (0.16 1.0 1.00 0.02 0.02) = 0.046% HB ILE 19 - HG3 PRO 68 4.167% * 0.0397% (0.14 1.0 1.00 0.02 0.02) = 0.040% HG3 GLN 30 - HG3 PRO 68 4.167% * 0.0339% (0.12 1.0 1.00 0.02 0.02) = 0.034% HB3 GLU- 100 - HG3 PRO 68 4.167% * 0.0188% (0.07 1.0 1.00 0.02 0.02) = 0.019% HB ILE 119 - HG3 PRO 68 4.167% * 0.0149% (0.05 1.0 1.00 0.02 0.02) = 0.015% HB2 GLN 30 - HG3 PRO 68 4.167% * 0.0149% (0.05 1.0 1.00 0.02 0.02) = 0.015% Peak 2670 (3.35, 1.86, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.746, support = 4.32, residual support = 99.6: O T HD2 ARG+ 54 - HG2 ARG+ 54 8.333% * 69.0651% (0.87 10.0 10.00 4.71 133.64) = 69.065% kept HB3 CYS 53 - HG2 ARG+ 54 8.333% * 12.2137% (0.80 1.0 1.00 3.83 25.26) = 12.214% kept O HD3 PRO 68 - HG3 PRO 68 8.333% * 12.0287% (0.15 10.0 1.00 3.23 31.74) = 12.029% kept QB PHE 55 - HG2 ARG+ 54 8.333% * 6.2625% (0.49 1.0 1.00 3.23 6.19) = 6.263% kept T HD2 ARG+ 54 - HG3 PRO 68 8.333% * 0.1843% (0.23 1.0 10.00 0.02 0.02) = 0.184% HB3 CYS 53 - HG3 PRO 68 8.333% * 0.1040% (0.21 1.0 1.00 0.12 0.02) = 0.104% HD3 PRO 93 - HG2 ARG+ 54 8.333% * 0.0483% (0.61 1.0 1.00 0.02 0.02) = 0.048% HD3 PRO 68 - HG2 ARG+ 54 8.333% * 0.0451% (0.57 1.0 1.00 0.02 0.02) = 0.045% HB2 PHE 59 - HG2 ARG+ 54 8.333% * 0.0199% (0.25 1.0 1.00 0.02 0.02) = 0.020% HD3 PRO 93 - HG3 PRO 68 8.333% * 0.0129% (0.16 1.0 1.00 0.02 0.02) = 0.013% QB PHE 55 - HG3 PRO 68 8.333% * 0.0103% (0.13 1.0 1.00 0.02 0.02) = 0.010% HB2 PHE 59 - HG3 PRO 68 8.333% * 0.0053% (0.07 1.0 1.00 0.02 0.02) = 0.005% Peak 2671 (3.27, 1.86, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.308, support = 3.74, residual support = 133.3: O T HD3 ARG+ 54 - HG2 ARG+ 54 50.000% * 99.7339% (0.31 10.0 10.00 3.75 133.64) = 99.734% kept T HD3 ARG+ 54 - HG3 PRO 68 50.000% * 0.2661% (0.08 1.0 10.00 0.02 0.02) = 0.266% Peak 2672 (4.11, 1.86, 27.63 ppm): 18 chemical-shift based assignments, quality = 0.978, support = 4.73, residual support = 130.7: O T HA ARG+ 54 - HG2 ARG+ 54 5.556% * 97.8074% (1.00 10.0 10.00 4.84 133.64) = 97.807% kept T HA LYS+ 81 - HG2 ARG+ 54 5.556% * 0.6327% (0.65 1.0 10.00 0.02 0.02) = 0.633% T HA LEU 115 - HG2 ARG+ 54 5.556% * 0.5932% (0.61 1.0 10.00 0.02 0.64) = 0.593% T HA ARG+ 54 - HG3 PRO 68 5.556% * 0.2610% (0.27 1.0 10.00 0.02 0.02) = 0.261% T HA LYS+ 81 - HG3 PRO 68 5.556% * 0.1688% (0.17 1.0 10.00 0.02 0.02) = 0.169% T HA LEU 115 - HG3 PRO 68 5.556% * 0.1583% (0.16 1.0 10.00 0.02 0.02) = 0.158% HA ALA 124 - HG2 ARG+ 54 5.556% * 0.0959% (0.98 1.0 1.00 0.02 0.02) = 0.096% HA ASN 28 - HG2 ARG+ 54 5.556% * 0.0633% (0.65 1.0 1.00 0.02 0.02) = 0.063% HA GLU- 36 - HG2 ARG+ 54 5.556% * 0.0515% (0.53 1.0 1.00 0.02 0.02) = 0.051% HA ALA 34 - HG2 ARG+ 54 5.556% * 0.0439% (0.45 1.0 1.00 0.02 0.02) = 0.044% HA1 GLY 101 - HG2 ARG+ 54 5.556% * 0.0272% (0.28 1.0 1.00 0.02 0.02) = 0.027% HA ALA 124 - HG3 PRO 68 5.556% * 0.0256% (0.26 1.0 1.00 0.02 0.02) = 0.026% HA GLU- 114 - HG2 ARG+ 54 5.556% * 0.0171% (0.18 1.0 1.00 0.02 0.02) = 0.017% HA ASN 28 - HG3 PRO 68 5.556% * 0.0169% (0.17 1.0 1.00 0.02 0.02) = 0.017% HA GLU- 36 - HG3 PRO 68 5.556% * 0.0137% (0.14 1.0 1.00 0.02 0.02) = 0.014% HA ALA 34 - HG3 PRO 68 5.556% * 0.0117% (0.12 1.0 1.00 0.02 0.02) = 0.012% HA1 GLY 101 - HG3 PRO 68 5.556% * 0.0073% (0.07 1.0 1.00 0.02 0.02) = 0.007% HA GLU- 114 - HG3 PRO 68 5.556% * 0.0046% (0.05 1.0 1.00 0.02 0.02) = 0.005% Peak 2673 (7.87, 1.86, 27.63 ppm): 8 chemical-shift based assignments, quality = 0.86, support = 5.3, residual support = 109.8: HN ARG+ 54 - HG2 ARG+ 54 12.500% * 82.0677% (0.87 6.29 133.64) = 82.068% kept HN LYS+ 38 - HG2 ARG+ 54 12.500% * 13.7672% (0.97 0.95 0.67) = 13.767% kept HN ASP- 62 - HG2 ARG+ 54 12.500% * 2.8748% (0.53 0.36 0.02) = 2.875% kept HN ARG+ 54 - HG3 PRO 68 12.500% * 0.9995% (0.23 0.29 0.02) = 0.999% HN LEU 31 - HG2 ARG+ 54 12.500% * 0.1350% (0.45 0.02 0.02) = 0.135% HN LYS+ 38 - HG3 PRO 68 12.500% * 0.0775% (0.26 0.02 0.02) = 0.078% HN ASP- 62 - HG3 PRO 68 12.500% * 0.0423% (0.14 0.02 0.02) = 0.042% HN LEU 31 - HG3 PRO 68 12.500% * 0.0360% (0.12 0.02 0.02) = 0.036% Peak 2674 (1.63, 1.95, 30.44 ppm): 7 chemical-shift based assignments, quality = 0.957, support = 0.272, residual support = 0.137: QB ALA 57 - HB3 ARG+ 54 14.286% * 34.6651% (0.97 0.31 0.15) = 34.665% kept QD LYS+ 33 - HB3 ARG+ 54 14.286% * 31.4586% (0.97 0.28 0.25) = 31.459% kept HD3 LYS+ 111 - HB3 ARG+ 54 14.286% * 29.1064% (0.98 0.26 0.02) = 29.106% kept HB3 LEU 123 - HB3 ARG+ 54 14.286% * 2.2300% (0.97 0.02 0.02) = 2.230% kept HD2 LYS+ 74 - HB3 ARG+ 54 14.286% * 1.6779% (0.73 0.02 0.02) = 1.678% kept HB2 LYS+ 121 - HB3 ARG+ 54 14.286% * 0.4573% (0.20 0.02 0.02) = 0.457% QD LYS+ 65 - HB3 ARG+ 54 14.286% * 0.4047% (0.18 0.02 0.02) = 0.405% Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2675 (7.87, 1.95, 30.44 ppm): 4 chemical-shift based assignments, quality = 0.865, support = 4.12, residual support = 123.6: O HN ARG+ 54 - HB3 ARG+ 54 25.000% * 92.4746% (0.87 10.0 4.38 133.64) = 92.475% kept HN LYS+ 38 - HB3 ARG+ 54 25.000% * 5.3989% (0.97 1.0 1.05 0.67) = 5.399% kept HN ASP- 62 - HB3 ARG+ 54 25.000% * 2.0786% (0.53 1.0 0.74 0.02) = 2.079% kept HN LEU 31 - HB3 ARG+ 54 25.000% * 0.0478% (0.45 1.0 0.02 0.02) = 0.048% Peak 2676 (7.87, 2.05, 30.44 ppm): 12 chemical-shift based assignments, quality = 0.865, support = 5.87, residual support = 122.7: O HN ARG+ 54 - HB2 ARG+ 54 8.333% * 91.7514% (0.87 10.0 6.30 133.64) = 91.751% kept HN LYS+ 38 - HB2 ARG+ 54 8.333% * 6.0664% (0.97 1.0 1.19 0.67) = 6.066% kept HN ASP- 62 - HB2 ARG+ 54 8.333% * 2.0624% (0.53 1.0 0.74 0.02) = 2.062% kept HN LEU 31 - HB2 ARG+ 54 8.333% * 0.0474% (0.45 1.0 0.02 0.02) = 0.047% HN LYS+ 38 - HB2 GLU- 14 8.333% * 0.0150% (0.14 1.0 0.02 0.02) = 0.015% HN ARG+ 54 - HB2 GLU- 14 8.333% * 0.0135% (0.13 1.0 0.02 0.02) = 0.013% HN LYS+ 38 - HG2 MET 11 8.333% * 0.0099% (0.09 1.0 0.02 0.02) = 0.010% HN ARG+ 54 - HG2 MET 11 8.333% * 0.0089% (0.08 1.0 0.02 0.02) = 0.009% HN ASP- 62 - HB2 GLU- 14 8.333% * 0.0082% (0.08 1.0 0.02 0.02) = 0.008% HN LEU 31 - HB2 GLU- 14 8.333% * 0.0070% (0.07 1.0 0.02 0.02) = 0.007% HN ASP- 62 - HG2 MET 11 8.333% * 0.0054% (0.05 1.0 0.02 0.02) = 0.005% HN LEU 31 - HG2 MET 11 8.333% * 0.0046% (0.04 1.0 0.02 0.02) = 0.005% Peak 2677 (7.27, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.529, support = 0.725, residual support = 3.37: HN LYS+ 66 - HA ARG+ 54 10.000% * 29.0388% (0.98 0.48 0.02) = 29.039% kept QE PHE 59 - HA LEU 115 10.000% * 22.8272% (0.25 1.49 13.41) = 22.827% kept HN LYS+ 66 - HA LEU 115 10.000% * 15.9085% (0.30 0.85 0.59) = 15.909% kept QD PHE 60 - HA ARG+ 54 10.000% * 11.9129% (0.57 0.34 0.02) = 11.913% kept QD PHE 60 - HA LEU 115 10.000% * 7.1026% (0.17 0.66 0.02) = 7.103% kept QE PHE 59 - HA ARG+ 54 10.000% * 4.7903% (0.80 0.10 0.02) = 4.790% kept HN PHE 59 - HA ARG+ 54 10.000% * 4.5094% (0.41 0.18 0.02) = 4.509% kept HN LYS+ 81 - HA LEU 115 10.000% * 2.0954% (0.08 0.44 0.15) = 2.095% kept HN PHE 59 - HA LEU 115 10.000% * 1.5047% (0.13 0.19 13.41) = 1.505% kept HN LYS+ 81 - HA ARG+ 54 10.000% * 0.3102% (0.25 0.02 0.02) = 0.310% Peak 2678 (7.86, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.19, residual support = 96.4: O HN ARG+ 54 - HA ARG+ 54 10.000% * 71.0595% (0.97 10.0 6.32 133.64) = 71.059% kept O HN PHE 55 - HA ARG+ 54 10.000% * 22.7262% (0.31 10.0 2.74 6.19) = 22.726% kept HN LYS+ 38 - HA ARG+ 54 10.000% * 3.1537% (0.57 1.0 1.51 0.67) = 3.154% kept HN ASP- 62 - HA ARG+ 54 10.000% * 2.9113% (0.95 1.0 0.84 0.02) = 2.911% kept HN LEU 31 - HA ARG+ 54 10.000% * 0.0660% (0.90 1.0 0.02 0.02) = 0.066% HN ARG+ 54 - HA LEU 115 10.000% * 0.0219% (0.30 1.0 0.02 0.64) = 0.022% HN ASP- 62 - HA LEU 115 10.000% * 0.0214% (0.29 1.0 0.02 0.02) = 0.021% HN LEU 31 - HA LEU 115 10.000% * 0.0203% (0.28 1.0 0.02 0.26) = 0.020% HN LYS+ 38 - HA LEU 115 10.000% * 0.0128% (0.17 1.0 0.02 0.02) = 0.013% HN PHE 55 - HA LEU 115 10.000% * 0.0070% (0.09 1.0 0.02 2.43) = 0.007% Peak 2679 (7.61, 3.33, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.564, support = 3.21, residual support = 11.8: HN ILE 56 - QB PHE 55 14.286% * 78.0490% (0.57 3.96 15.16) = 78.049% kept QE PHE 60 - QB PHE 55 14.286% * 9.5655% (0.25 1.10 0.13) = 9.566% kept HD21 ASN 28 - QB PHE 55 14.286% * 6.2123% (0.97 0.18 0.02) = 6.212% kept HZ2 TRP 87 - QB PHE 55 14.286% * 4.3204% (0.84 0.15 0.02) = 4.320% kept HN LYS+ 111 - QB PHE 55 14.286% * 1.2189% (0.22 0.16 0.02) = 1.219% kept HN LEU 63 - QB PHE 55 14.286% * 0.4787% (0.69 0.02 0.02) = 0.479% HN ALA 84 - QB PHE 55 14.286% * 0.1552% (0.22 0.02 0.02) = 0.155% Peak 2680 (7.85, 3.33, 38.95 ppm): 6 chemical-shift based assignments, quality = 0.717, support = 3.01, residual support = 14.8: O HN PHE 55 - QB PHE 55 16.667% * 84.6611% (0.73 10.0 3.11 16.66) = 84.661% kept HN ARG+ 54 - QB PHE 55 16.667% * 11.0268% (0.61 1.0 3.12 6.19) = 11.027% kept HN ASP- 62 - QB PHE 55 16.667% * 3.8164% (0.92 1.0 0.71 0.02) = 3.816% kept HN LEU 31 - QB PHE 55 16.667% * 0.4436% (0.97 1.0 0.08 0.98) = 0.444% HN ALA 88 - QB PHE 55 16.667% * 0.0291% (0.25 1.0 0.02 0.02) = 0.029% HN LYS+ 38 - QB PHE 55 16.667% * 0.0231% (0.20 1.0 0.02 0.02) = 0.023% Peak 2681 (7.29, 3.33, 38.95 ppm): 4 chemical-shift based assignments, quality = 0.822, support = 0.199, residual support = 0.107: QD PHE 60 - QB PHE 55 25.000% * 76.5860% (0.90 0.24 0.13) = 76.586% kept HN LYS+ 66 - QB PHE 55 25.000% * 15.1635% (0.41 0.10 0.02) = 15.163% kept HN LYS+ 81 - QB PHE 55 25.000% * 7.1392% (0.99 0.02 0.02) = 7.139% kept HE3 TRP 27 - QB PHE 55 25.000% * 1.1114% (0.15 0.02 0.02) = 1.111% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2682 (7.61, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.414, support = 4.01, residual support = 68.1: O HN ILE 56 - HB ILE 56 20.000% * 74.2452% (0.25 10.0 5.16 91.46) = 74.245% kept HD21 ASN 28 - HB ILE 56 20.000% * 11.1333% (0.95 1.0 0.79 0.10) = 11.133% kept HZ2 TRP 87 - HB ILE 56 20.000% * 9.5344% (1.00 1.0 0.64 1.49) = 9.534% kept QE PHE 60 - HB ILE 56 20.000% * 4.9855% (0.57 1.0 0.59 1.00) = 4.986% kept HN LEU 63 - HB ILE 56 20.000% * 0.1016% (0.34 1.0 0.02 0.02) = 0.102% Peak 2683 (7.34, 1.88, 41.57 ppm): 8 chemical-shift based assignments, quality = 0.53, support = 1.89, residual support = 10.5: QD PHE 55 - HB ILE 56 12.500% * 69.2521% (0.41 2.56 15.16) = 69.252% kept QE PHE 95 - HB ILE 56 12.500% * 25.7477% (0.84 0.47 0.02) = 25.748% kept HN LEU 67 - HB ILE 56 12.500% * 1.3066% (0.99 0.02 0.02) = 1.307% kept HN THR 23 - HB ILE 56 12.500% * 1.1435% (0.87 0.02 0.02) = 1.143% kept HD1 TRP 49 - HB ILE 56 12.500% * 1.0074% (0.76 0.02 0.02) = 1.007% kept HD2 HIS 22 - HB ILE 56 12.500% * 0.7996% (0.61 0.02 0.02) = 0.800% HE3 TRP 27 - HB ILE 56 12.500% * 0.4497% (0.34 0.02 0.02) = 0.450% HD21 ASN 35 - HB ILE 56 12.500% * 0.2935% (0.22 0.02 0.02) = 0.293% Peak 2684 (0.80, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.863, support = 3.96, residual support = 91.0: O T QD1 ILE 56 - HB ILE 56 20.000% * 99.4902% (0.87 10.0 10.00 3.98 91.46) = 99.490% kept T QD2 LEU 123 - HB ILE 56 20.000% * 0.2860% (0.25 1.0 10.00 0.02 0.02) = 0.286% HG3 LYS+ 121 - HB ILE 56 20.000% * 0.1029% (0.90 1.0 1.00 0.02 0.02) = 0.103% QD2 LEU 73 - HB ILE 56 20.000% * 0.0696% (0.61 1.0 1.00 0.02 0.34) = 0.070% HG LEU 31 - HB ILE 56 20.000% * 0.0514% (0.45 1.0 1.00 0.02 0.10) = 0.051% Peak 2685 (0.80, 1.72, 31.79 ppm): 5 chemical-shift based assignments, quality = 0.861, support = 3.46, residual support = 89.8: O T QD1 ILE 56 - QG1 ILE 56 20.000% * 98.2187% (0.87 10.0 10.00 3.52 91.46) = 98.219% kept T HG3 LYS+ 121 - QG1 ILE 56 20.000% * 1.0155% (0.90 1.0 10.00 0.02 0.02) = 1.015% kept T QD2 LEU 73 - QG1 ILE 56 20.000% * 0.6868% (0.61 1.0 10.00 0.02 0.34) = 0.687% HG LEU 31 - QG1 ILE 56 20.000% * 0.0508% (0.45 1.0 1.00 0.02 0.10) = 0.051% QD2 LEU 123 - QG1 ILE 56 20.000% * 0.0282% (0.25 1.0 1.00 0.02 0.02) = 0.028% Peak 2686 (1.28, 0.79, 15.02 ppm): 7 chemical-shift based assignments, quality = 0.714, support = 4.22, residual support = 89.0: T QG2 ILE 56 - QD1 ILE 56 14.286% * 97.3039% (0.72 10.00 4.34 91.46) = 97.304% kept T QB ALA 34 - QD1 ILE 56 14.286% * 1.1753% (0.87 10.00 0.02 0.02) = 1.175% kept HG3 LYS+ 38 - QD1 ILE 56 14.286% * 0.8560% (0.54 1.00 0.24 0.02) = 0.856% QB ALA 91 - QD1 ILE 56 14.286% * 0.4754% (0.29 1.00 0.24 0.02) = 0.475% QG2 THR 23 - QD1 ILE 56 14.286% * 0.1248% (0.93 1.00 0.02 0.02) = 0.125% QG2 THR 39 - QD1 ILE 56 14.286% * 0.0393% (0.29 1.00 0.02 0.02) = 0.039% QG2 THR 77 - QD1 ILE 56 14.286% * 0.0252% (0.19 1.00 0.02 0.02) = 0.025% Peak 2687 (1.43, 0.79, 15.02 ppm): 14 chemical-shift based assignments, quality = 0.774, support = 0.769, residual support = 0.368: QB ALA 61 - QD1 ILE 56 7.143% * 28.6085% (0.94 1.00 1.14 0.65) = 28.608% kept QB ALA 110 - QD1 ILE 56 7.143% * 23.5658% (0.85 1.00 1.05 0.58) = 23.566% kept HG LEU 73 - QD1 ILE 56 7.143% * 11.4656% (0.65 1.00 0.66 0.34) = 11.466% kept HB3 LEU 67 - QD1 ILE 56 7.143% * 10.1290% (0.93 1.00 0.41 0.02) = 10.129% kept QG LYS+ 66 - QD1 ILE 56 7.143% * 10.0988% (0.82 1.00 0.46 0.02) = 10.099% kept T HD3 LYS+ 121 - QD1 ILE 56 7.143% * 7.5448% (0.26 10.00 0.11 0.02) = 7.545% kept HG LEU 80 - QD1 ILE 56 7.143% * 2.7221% (0.87 1.00 0.12 0.02) = 2.722% kept HB3 LYS+ 74 - QD1 ILE 56 7.143% * 2.5332% (0.24 1.00 0.40 0.02) = 2.533% kept HG LEU 67 - QD1 ILE 56 7.143% * 1.8854% (0.15 1.00 0.49 0.02) = 1.885% kept HB3 LEU 115 - QD1 ILE 56 7.143% * 0.4249% (0.21 1.00 0.08 0.02) = 0.425% HG12 ILE 19 - QD1 ILE 56 7.143% * 0.4194% (0.79 1.00 0.02 0.02) = 0.419% HG2 LYS+ 102 - QD1 ILE 56 7.143% * 0.2843% (0.54 1.00 0.02 0.02) = 0.284% HB2 LEU 80 - QD1 ILE 56 7.143% * 0.2064% (0.39 1.00 0.02 0.02) = 0.206% HG LEU 40 - QD1 ILE 56 7.143% * 0.1118% (0.21 1.00 0.02 0.02) = 0.112% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2688 (1.71, 0.79, 15.02 ppm): 8 chemical-shift based assignments, quality = 0.782, support = 2.97, residual support = 73.5: O T QG1 ILE 56 - QD1 ILE 56 12.500% * 80.2830% (0.85 10.0 10.00 3.52 91.46) = 80.283% kept T HB2 LEU 73 - QD1 ILE 56 12.500% * 18.0042% (0.54 1.0 10.00 0.71 0.34) = 18.004% kept HD2 LYS+ 111 - QD1 ILE 56 12.500% * 1.4306% (0.29 1.0 1.00 1.04 0.74) = 1.431% kept QD LYS+ 99 - QD1 ILE 56 12.500% * 0.0717% (0.76 1.0 1.00 0.02 0.02) = 0.072% HB3 LYS+ 99 - QD1 ILE 56 12.500% * 0.0717% (0.76 1.0 1.00 0.02 0.02) = 0.072% QD LYS+ 106 - QD1 ILE 56 12.500% * 0.0684% (0.72 1.0 1.00 0.02 0.02) = 0.068% HB3 MET 92 - QD1 ILE 56 12.500% * 0.0368% (0.39 1.0 1.00 0.02 0.02) = 0.037% HB ILE 89 - QD1 ILE 56 12.500% * 0.0336% (0.36 1.0 1.00 0.02 0.02) = 0.034% Peak 2689 (1.89, 0.79, 15.02 ppm): 10 chemical-shift based assignments, quality = 0.819, support = 2.7, residual support = 49.1: O T HB ILE 56 - QD1 ILE 56 10.000% * 52.9998% (0.72 10.0 10.00 3.98 91.46) = 53.000% kept T HB3 GLN 30 - QD1 ILE 56 10.000% * 43.5948% (0.94 1.0 10.00 1.27 1.46) = 43.595% kept HB3 PRO 58 - QD1 ILE 56 10.000% * 3.1829% (0.85 1.0 1.00 1.02 0.10) = 3.183% kept HB2 MET 92 - QD1 ILE 56 10.000% * 0.0687% (0.94 1.0 1.00 0.02 0.02) = 0.069% HB3 LYS+ 38 - QD1 ILE 56 10.000% * 0.0622% (0.85 1.0 1.00 0.02 0.02) = 0.062% QB LYS+ 106 - QD1 ILE 56 10.000% * 0.0237% (0.32 1.0 1.00 0.02 0.02) = 0.024% QB LYS+ 81 - QD1 ILE 56 10.000% * 0.0214% (0.29 1.0 1.00 0.02 0.02) = 0.021% HB3 GLN 90 - QD1 ILE 56 10.000% * 0.0173% (0.24 1.0 1.00 0.02 0.79) = 0.017% HG3 MET 11 - QD1 ILE 56 10.000% * 0.0154% (0.21 1.0 1.00 0.02 0.02) = 0.015% QB LYS+ 33 - QD1 ILE 56 10.000% * 0.0137% (0.19 1.0 1.00 0.02 0.02) = 0.014% Peak 2690 (3.46, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.785, support = 1.38, residual support = 3.72: T HA LYS+ 112 - QD1 ILE 56 25.000% * 98.2718% (0.79 10.00 1.40 3.78) = 98.272% kept HB2 HIS 122 - QD1 ILE 56 25.000% * 1.6294% (0.54 1.00 0.34 0.02) = 1.629% kept HB THR 46 - QD1 ILE 56 25.000% * 0.0520% (0.29 1.00 0.02 0.02) = 0.052% HB2 HIS 22 - QD1 ILE 56 25.000% * 0.0468% (0.26 1.00 0.02 0.02) = 0.047% Peak 2691 (4.46, 0.79, 15.02 ppm): 6 chemical-shift based assignments, quality = 0.815, support = 2.4, residual support = 9.07: HA PHE 55 - QD1 ILE 56 16.667% * 58.0742% (0.76 3.42 15.16) = 58.074% kept HA ALA 110 - QD1 ILE 56 16.667% * 24.6753% (0.94 1.17 0.58) = 24.675% kept HA GLN 90 - QD1 ILE 56 16.667% * 15.7187% (0.89 0.78 0.79) = 15.719% kept HA ALA 91 - QD1 ILE 56 16.667% * 1.2785% (0.24 0.24 0.02) = 1.278% kept HA VAL 107 - QD1 ILE 56 16.667% * 0.1591% (0.36 0.02 0.02) = 0.159% HA VAL 42 - QD1 ILE 56 16.667% * 0.0944% (0.21 0.02 0.02) = 0.094% Peak 2692 (6.90, 0.79, 15.02 ppm): 1 chemical-shift based assignment, quality = 0.821, support = 1.83, residual support = 4.83: HN LYS+ 65 - QD1 ILE 56 100.000% *100.0000% (0.82 1.83 4.83) = 100.000% kept Peak 2693 (7.23, 0.79, 15.02 ppm): 3 chemical-shift based assignments, quality = 0.759, support = 1.31, residual support = 2.67: HH2 TRP 87 - QD1 ILE 56 33.333% * 64.0783% (0.87 1.55 1.49) = 64.078% kept HN PHE 59 - QD1 ILE 56 33.333% * 18.0924% (0.29 1.31 9.47) = 18.092% kept HN HIS 122 - QD1 ILE 56 33.333% * 17.8293% (0.82 0.46 0.02) = 17.829% kept Peak 2694 (7.39, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.56, support = 2.66, residual support = 12.0: HN ALA 57 - QD1 ILE 56 25.000% * 61.9843% (0.42 3.84 19.00) = 61.984% kept HE21 GLN 90 - QD1 ILE 56 25.000% * 29.1381% (0.91 0.84 0.79) = 29.138% kept HE21 GLN 116 - QD1 ILE 56 25.000% * 6.0284% (0.36 0.45 0.22) = 6.028% kept HD21 ASN 35 - QD1 ILE 56 25.000% * 2.8493% (0.36 0.21 0.02) = 2.849% kept Peak 2695 (7.61, 0.79, 15.02 ppm): 5 chemical-shift based assignments, quality = 0.534, support = 3.02, residual support = 43.3: HN ILE 56 - QD1 ILE 56 20.000% * 46.6946% (0.24 5.63 91.46) = 46.695% kept HZ2 TRP 87 - QD1 ILE 56 20.000% * 24.9670% (0.95 0.75 1.49) = 24.967% kept QE PHE 60 - QD1 ILE 56 20.000% * 17.8208% (0.54 0.95 1.00) = 17.821% kept HD21 ASN 28 - QD1 ILE 56 20.000% * 10.2904% (0.89 0.33 0.10) = 10.290% kept HN LEU 63 - QD1 ILE 56 20.000% * 0.2271% (0.32 0.02 0.02) = 0.227% Peak 2696 (8.51, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.493, support = 1.47, residual support = 3.67: HN LYS+ 112 - QD1 ILE 56 25.000% * 97.0532% (0.50 1.52 3.78) = 97.053% kept HN ASP- 78 - QD1 ILE 56 25.000% * 1.5746% (0.61 0.02 0.02) = 1.575% kept HN MET 11 - QD1 ILE 56 25.000% * 0.8303% (0.32 0.02 0.02) = 0.830% HN VAL 75 - QD1 ILE 56 25.000% * 0.5419% (0.21 0.02 0.02) = 0.542% Peak 2697 (3.18, 1.72, 31.79 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 2.51, residual support = 9.46: T HB3 PHE 59 - QG1 ILE 56 50.000% * 99.8494% (0.38 10.00 2.51 9.47) = 99.849% kept HB2 PHE 95 - QG1 ILE 56 50.000% * 0.1506% (0.57 1.00 0.02 0.02) = 0.151% Peak 2698 (3.35, 1.72, 31.79 ppm): 6 chemical-shift based assignments, quality = 0.447, support = 2.42, residual support = 9.78: T HB2 PHE 59 - QG1 ILE 56 16.667% * 67.3523% (0.34 10.00 2.29 9.47) = 67.352% kept QB PHE 55 - QG1 ILE 56 16.667% * 22.3347% (0.61 1.00 3.73 15.16) = 22.335% kept HD2 ARG+ 54 - QG1 ILE 56 16.667% * 5.6856% (0.95 1.00 0.61 0.24) = 5.686% kept HB3 CYS 53 - QG1 ILE 56 16.667% * 3.1352% (0.90 1.00 0.35 0.02) = 3.135% kept HD3 PRO 68 - QG1 ILE 56 16.667% * 0.8369% (0.69 1.00 0.12 0.02) = 0.837% HD3 PRO 93 - QG1 ILE 56 16.667% * 0.6554% (0.73 1.00 0.09 0.02) = 0.655% Peak 2699 (6.90, 1.72, 31.79 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 1.5, residual support = 4.83: HN LYS+ 65 - QG1 ILE 56 100.000% *100.0000% (0.87 1.50 4.83) = 100.000% kept Peak 2700 (7.21, 1.72, 31.79 ppm): 4 chemical-shift based assignments, quality = 0.386, support = 1.78, residual support = 6.1: QD PHE 59 - QG1 ILE 56 25.000% * 60.3450% (0.34 2.53 9.47) = 60.345% kept HH2 TRP 87 - QG1 ILE 56 25.000% * 25.5644% (0.49 0.75 1.49) = 25.564% kept HN HIS 122 - QG1 ILE 56 25.000% * 13.6129% (0.41 0.47 0.02) = 13.613% kept HD1 TRP 27 - QG1 ILE 56 25.000% * 0.4777% (0.34 0.02 0.02) = 0.478% Peak 2701 (7.61, 4.38, 60.23 ppm): 5 chemical-shift based assignments, quality = 0.32, support = 4.17, residual support = 79.2: O HN ILE 56 - HA ILE 56 20.000% * 86.5138% (0.25 10.0 4.77 91.46) = 86.514% kept HD21 ASN 28 - HA ILE 56 20.000% * 5.8402% (0.95 1.0 0.36 0.10) = 5.840% kept QE PHE 60 - HA ILE 56 20.000% * 2.7676% (0.57 1.0 0.28 1.00) = 2.768% kept HZ2 TRP 87 - HA ILE 56 20.000% * 2.5750% (1.00 1.0 0.15 1.49) = 2.575% kept HN LEU 63 - HA ILE 56 20.000% * 2.3034% (0.34 1.0 0.39 0.02) = 2.303% kept Peak 2702 (3.81, 1.64, 16.31 ppm): 5 chemical-shift based assignments, quality = 0.945, support = 4.95, residual support = 18.2: T HD2 PRO 58 - QB ALA 57 20.000% * 98.8080% (0.95 10.00 5.01 18.44) = 98.808% kept T HA VAL 83 - QB ALA 57 20.000% * 1.0238% (0.98 10.00 0.02 0.02) = 1.024% kept HA GLU- 100 - QB ALA 57 20.000% * 0.1035% (0.99 1.00 0.02 0.02) = 0.104% HB2 CYS 53 - QB ALA 57 20.000% * 0.0356% (0.34 1.00 0.02 0.11) = 0.036% HA LYS+ 38 - QB ALA 57 20.000% * 0.0290% (0.28 1.00 0.02 0.33) = 0.029% Peak 2703 (7.44, 1.64, 16.31 ppm): 6 chemical-shift based assignments, quality = 0.247, support = 3.54, residual support = 14.7: O HN ALA 57 - QB ALA 57 16.667% * 78.9130% (0.18 10.0 4.13 18.52) = 78.913% kept HN ALA 120 - QB ALA 57 16.667% * 18.5147% (0.57 1.0 1.45 0.56) = 18.515% kept HE21 GLN 116 - QB ALA 57 16.667% * 1.7150% (0.22 1.0 0.34 0.02) = 1.715% kept HN ALA 124 - QB ALA 57 16.667% * 0.3764% (0.84 1.0 0.02 0.02) = 0.376% HE21 GLN 17 - QB ALA 57 16.667% * 0.3272% (0.73 1.0 0.02 0.02) = 0.327% HN LEU 123 - QB ALA 57 16.667% * 0.1537% (0.34 1.0 0.02 0.02) = 0.154% Peak 2704 (7.42, 4.26, 57.40 ppm): 5 chemical-shift based assignments, quality = 0.591, support = 3.59, residual support = 17.1: O HN ALA 57 - HA ALA 57 20.000% * 91.9214% (0.57 10.0 3.85 18.52) = 91.921% kept HN ALA 120 - HA ALA 57 20.000% * 5.8491% (0.97 1.0 0.75 0.56) = 5.849% kept HE21 GLN 116 - HA ALA 57 20.000% * 2.1234% (0.65 1.0 0.40 0.02) = 2.123% kept HN ALA 124 - HA ALA 57 20.000% * 0.0609% (0.38 1.0 0.02 0.02) = 0.061% HE21 GLN 17 - HA ALA 57 20.000% * 0.0451% (0.28 1.0 0.02 0.02) = 0.045% Peak 2705 (1.65, 4.26, 57.40 ppm): 12 chemical-shift based assignments, quality = 0.527, support = 2.53, residual support = 18.1: O T QB ALA 57 - HA ALA 57 8.333% * 97.6767% (0.53 10.0 10.00 2.59 18.52) = 97.677% kept HB2 LYS+ 121 - HA ALA 57 8.333% * 1.4177% (0.92 1.0 1.00 0.17 0.02) = 1.418% kept QD LYS+ 65 - HA ALA 57 8.333% * 0.1665% (0.90 1.0 1.00 0.02 0.02) = 0.167% HB VAL 83 - HA ALA 57 8.333% * 0.1551% (0.84 1.0 1.00 0.02 0.02) = 0.155% HD2 LYS+ 74 - HA ALA 57 8.333% * 0.1551% (0.84 1.0 1.00 0.02 0.02) = 0.155% QD LYS+ 38 - HA ALA 57 8.333% * 0.1275% (0.69 1.0 1.00 0.02 0.33) = 0.128% HD3 LYS+ 111 - HA ALA 57 8.333% * 0.0904% (0.49 1.0 1.00 0.02 0.02) = 0.090% QD LYS+ 102 - HA ALA 57 8.333% * 0.0573% (0.31 1.0 1.00 0.02 0.02) = 0.057% HB3 LEU 123 - HA ALA 57 8.333% * 0.0463% (0.25 1.0 1.00 0.02 0.02) = 0.046% QD LYS+ 33 - HA ALA 57 8.333% * 0.0463% (0.25 1.0 1.00 0.02 0.02) = 0.046% HG3 PRO 93 - HA ALA 57 8.333% * 0.0325% (0.18 1.0 1.00 0.02 0.02) = 0.033% HB2 LEU 123 - HA ALA 57 8.333% * 0.0286% (0.15 1.0 1.00 0.02 0.02) = 0.029% Peak 2706 (8.06, 2.35, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.974, support = 0.525, residual support = 0.632: HN GLN 32 - HB2 PRO 58 20.000% * 94.3146% (1.00 0.56 0.67) = 94.315% kept HN SER 85 - HB2 PRO 58 20.000% * 2.7183% (0.80 0.02 0.02) = 2.718% kept HN ALA 34 - HB2 PRO 58 20.000% * 1.3956% (0.41 0.02 0.02) = 1.396% kept HN LEU 80 - HB2 PRO 58 20.000% * 1.0478% (0.31 0.02 0.02) = 1.048% kept HN CYS 53 - HB2 PRO 58 20.000% * 0.5238% (0.15 0.02 0.02) = 0.524% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2707 (7.26, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.632, support = 5.74, residual support = 35.6: O HN PHE 59 - HB3 PRO 58 16.667% * 87.9785% (0.61 10.0 6.26 35.69) = 87.978% kept QE PHE 59 - HB3 PRO 58 16.667% * 11.8526% (0.83 1.0 1.97 35.69) = 11.853% kept HN LYS+ 66 - HB3 PRO 58 16.667% * 0.0926% (0.64 1.0 0.02 0.02) = 0.093% QD PHE 60 - HB3 PRO 58 16.667% * 0.0337% (0.23 1.0 0.02 0.10) = 0.034% HN HIS 122 - HB3 PRO 58 16.667% * 0.0240% (0.17 1.0 0.02 0.02) = 0.024% HH2 TRP 87 - HB3 PRO 58 16.667% * 0.0187% (0.13 1.0 0.02 0.02) = 0.019% Peak 2708 (3.81, 1.98, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.943, support = 5.36, residual support = 135.7: O HD2 PRO 58 - HG3 PRO 58 20.000% * 99.7269% (0.95 10.0 5.38 136.09) = 99.727% kept HA GLU- 100 - HG3 PRO 58 20.000% * 0.1045% (0.99 1.0 0.02 0.02) = 0.104% HA VAL 83 - HG3 PRO 58 20.000% * 0.1033% (0.98 1.0 0.02 0.02) = 0.103% HB2 CYS 53 - HG3 PRO 58 20.000% * 0.0360% (0.34 1.0 0.02 0.02) = 0.036% HA LYS+ 38 - HG3 PRO 58 20.000% * 0.0293% (0.28 1.0 0.02 0.02) = 0.029% Peak 2709 (4.42, 1.98, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.759, support = 4.47, residual support = 135.1: O HA PRO 58 - HG3 PRO 58 12.500% * 99.2991% (0.76 10.0 4.50 136.09) = 99.299% kept HA THR 46 - HG3 PRO 58 12.500% * 0.1254% (0.97 1.0 0.02 0.02) = 0.125% HA SER 37 - HG3 PRO 58 12.500% * 0.1199% (0.92 1.0 0.02 0.02) = 0.120% HA GLN 17 - HG3 PRO 58 12.500% * 0.1199% (0.92 1.0 0.02 0.02) = 0.120% HA SER 13 - HG3 PRO 58 12.500% * 0.1040% (0.80 1.0 0.02 0.02) = 0.104% HA GLU- 15 - HG3 PRO 58 12.500% * 0.1040% (0.80 1.0 0.02 0.02) = 0.104% HA LEU 40 - HG3 PRO 58 12.500% * 0.0788% (0.61 1.0 0.02 0.02) = 0.079% HA VAL 42 - HG3 PRO 58 12.500% * 0.0488% (0.38 1.0 0.02 0.02) = 0.049% Peak 2710 (7.42, 3.81, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.627, support = 4.26, residual support = 13.3: HN ALA 57 - HD2 PRO 58 20.000% * 71.2258% (0.54 5.59 18.44) = 71.226% kept HN ALA 120 - HD2 PRO 58 20.000% * 23.5325% (0.91 1.08 0.52) = 23.533% kept HE21 GLN 116 - HD2 PRO 58 20.000% * 4.9479% (0.61 0.34 0.02) = 4.948% kept HN ALA 124 - HD2 PRO 58 20.000% * 0.1688% (0.36 0.02 0.02) = 0.169% HE21 GLN 17 - HD2 PRO 58 20.000% * 0.1250% (0.26 0.02 0.02) = 0.125% Peak 2711 (4.42, 3.72, 50.93 ppm): 16 chemical-shift based assignments, quality = 0.718, support = 6.27, residual support = 135.1: O HA PRO 58 - HD3 PRO 58 6.250% * 99.2639% (0.72 10.0 6.32 136.09) = 99.264% kept HA THR 46 - HD3 PRO 58 6.250% * 0.1254% (0.91 1.0 0.02 0.02) = 0.125% HA GLN 17 - HD3 PRO 58 6.250% * 0.1199% (0.87 1.0 0.02 0.02) = 0.120% HA SER 37 - HD3 PRO 58 6.250% * 0.1199% (0.87 1.0 0.02 0.02) = 0.120% HA SER 13 - HD3 PRO 58 6.250% * 0.1040% (0.76 1.0 0.02 0.02) = 0.104% HA GLU- 15 - HD3 PRO 58 6.250% * 0.1040% (0.76 1.0 0.02 0.02) = 0.104% HA LEU 40 - HD3 PRO 58 6.250% * 0.0788% (0.57 1.0 0.02 0.02) = 0.079% HA VAL 42 - HD3 PRO 58 6.250% * 0.0487% (0.36 1.0 0.02 0.02) = 0.049% HA THR 46 - HD2 PRO 68 6.250% * 0.0055% (0.04 1.0 0.02 0.02) = 0.006% HA GLN 17 - HD2 PRO 68 6.250% * 0.0053% (0.04 1.0 0.02 0.02) = 0.005% HA SER 37 - HD2 PRO 68 6.250% * 0.0053% (0.04 1.0 0.02 0.02) = 0.005% HA GLU- 15 - HD2 PRO 68 6.250% * 0.0046% (0.03 1.0 0.02 0.02) = 0.005% HA SER 13 - HD2 PRO 68 6.250% * 0.0046% (0.03 1.0 0.02 0.02) = 0.005% HA PRO 58 - HD2 PRO 68 6.250% * 0.0044% (0.03 1.0 0.02 0.02) = 0.004% HA LEU 40 - HD2 PRO 68 6.250% * 0.0035% (0.03 1.0 0.02 0.02) = 0.003% HA VAL 42 - HD2 PRO 68 6.250% * 0.0022% (0.02 1.0 0.02 0.02) = 0.002% Peak 2712 (7.42, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.643, support = 3.06, residual support = 12.9: HN ALA 57 - HD3 PRO 58 10.000% * 69.3325% (0.54 3.99 18.44) = 69.332% kept HN ALA 120 - HD3 PRO 58 10.000% * 29.7916% (0.91 1.00 0.52) = 29.792% kept HE21 GLN 116 - HD3 PRO 58 10.000% * 0.3975% (0.61 0.02 0.02) = 0.397% HN ALA 124 - HD3 PRO 58 10.000% * 0.2306% (0.36 0.02 0.02) = 0.231% HE21 GLN 17 - HD3 PRO 58 10.000% * 0.1708% (0.26 0.02 0.02) = 0.171% HN ALA 120 - HD2 PRO 68 10.000% * 0.0263% (0.04 0.02 0.02) = 0.026% HE21 GLN 116 - HD2 PRO 68 10.000% * 0.0176% (0.03 0.02 0.02) = 0.018% HN ALA 57 - HD2 PRO 68 10.000% * 0.0154% (0.02 0.02 0.38) = 0.015% HN ALA 124 - HD2 PRO 68 10.000% * 0.0102% (0.02 0.02 0.02) = 0.010% HE21 GLN 17 - HD2 PRO 68 10.000% * 0.0076% (0.01 0.02 0.02) = 0.008% Peak 2713 (1.64, 3.72, 50.93 ppm): 18 chemical-shift based assignments, quality = 0.831, support = 3.01, residual support = 17.1: QB ALA 57 - HD3 PRO 58 5.556% * 92.5390% (0.87 3.24 18.44) = 92.539% kept QD LYS+ 65 - HD3 PRO 58 5.556% * 2.8382% (0.46 0.19 0.02) = 2.838% kept HB2 LYS+ 121 - HD3 PRO 58 5.556% * 2.0683% (0.50 0.13 0.02) = 2.068% kept HD2 LYS+ 74 - HD3 PRO 58 5.556% * 0.6134% (0.94 0.02 0.02) = 0.613% HD3 LYS+ 111 - HD3 PRO 58 5.556% * 0.5550% (0.85 0.02 0.02) = 0.555% QD LYS+ 33 - HD3 PRO 58 5.556% * 0.4003% (0.61 0.02 0.02) = 0.400% HB3 LEU 123 - HD3 PRO 58 5.556% * 0.4003% (0.61 0.02 0.02) = 0.400% HB VAL 83 - HD3 PRO 58 5.556% * 0.2544% (0.39 0.02 0.02) = 0.254% QD LYS+ 38 - HD3 PRO 58 5.556% * 0.1721% (0.26 0.02 0.02) = 0.172% HD2 LYS+ 74 - HD2 PRO 68 5.556% * 0.0272% (0.04 0.02 0.02) = 0.027% QB ALA 57 - HD2 PRO 68 5.556% * 0.0253% (0.04 0.02 0.38) = 0.025% HD3 LYS+ 111 - HD2 PRO 68 5.556% * 0.0246% (0.04 0.02 0.02) = 0.025% HB3 LEU 123 - HD2 PRO 68 5.556% * 0.0177% (0.03 0.02 0.02) = 0.018% QD LYS+ 33 - HD2 PRO 68 5.556% * 0.0177% (0.03 0.02 0.02) = 0.018% HB2 LYS+ 121 - HD2 PRO 68 5.556% * 0.0144% (0.02 0.02 0.02) = 0.014% QD LYS+ 65 - HD2 PRO 68 5.556% * 0.0133% (0.02 0.02 0.02) = 0.013% HB VAL 83 - HD2 PRO 68 5.556% * 0.0113% (0.02 0.02 0.02) = 0.011% QD LYS+ 38 - HD2 PRO 68 5.556% * 0.0076% (0.01 0.02 0.02) = 0.008% Peak 2714 (1.64, 3.81, 50.93 ppm): 9 chemical-shift based assignments, quality = 0.858, support = 4.87, residual support = 17.9: T QB ALA 57 - HD2 PRO 58 11.111% * 97.1859% (0.87 10.00 5.01 18.44) = 97.186% kept T HD2 LYS+ 74 - HD2 PRO 58 11.111% * 1.0435% (0.94 10.00 0.02 0.02) = 1.043% kept T QD LYS+ 65 - HD2 PRO 58 11.111% * 0.5125% (0.46 10.00 0.02 0.02) = 0.512% T HB VAL 83 - HD2 PRO 58 11.111% * 0.4328% (0.39 10.00 0.02 0.02) = 0.433% HB2 LYS+ 121 - HD2 PRO 58 11.111% * 0.3020% (0.50 1.00 0.11 0.02) = 0.302% T QD LYS+ 38 - HD2 PRO 58 11.111% * 0.2927% (0.26 10.00 0.02 0.02) = 0.293% HD3 LYS+ 111 - HD2 PRO 58 11.111% * 0.0944% (0.85 1.00 0.02 0.02) = 0.094% HB3 LEU 123 - HD2 PRO 58 11.111% * 0.0681% (0.61 1.00 0.02 0.02) = 0.068% QD LYS+ 33 - HD2 PRO 58 11.111% * 0.0681% (0.61 1.00 0.02 0.02) = 0.068% Peak 2715 (3.81, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.892, support = 7.22, residual support = 135.6: O T HD2 PRO 58 - HD3 PRO 58 10.000% * 99.6708% (0.89 10.0 10.00 7.24 136.09) = 99.671% kept HA GLU- 100 - HD3 PRO 58 10.000% * 0.1044% (0.94 1.0 1.00 0.02 0.02) = 0.104% HA VAL 83 - HD3 PRO 58 10.000% * 0.1033% (0.93 1.0 1.00 0.02 0.02) = 0.103% T HD2 PRO 58 - HD2 PRO 68 10.000% * 0.0441% (0.04 1.0 10.00 0.02 0.02) = 0.044% HB2 CYS 53 - HD3 PRO 58 10.000% * 0.0359% (0.32 1.0 1.00 0.02 0.02) = 0.036% HA LYS+ 38 - HD3 PRO 58 10.000% * 0.0293% (0.26 1.0 1.00 0.02 0.02) = 0.029% HA GLU- 100 - HD2 PRO 68 10.000% * 0.0046% (0.04 1.0 1.00 0.02 0.02) = 0.005% HA VAL 83 - HD2 PRO 68 10.000% * 0.0046% (0.04 1.0 1.00 0.02 0.02) = 0.005% HB2 CYS 53 - HD2 PRO 68 10.000% * 0.0016% (0.01 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 38 - HD2 PRO 68 10.000% * 0.0013% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 2716 (3.72, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.942, support = 7.21, residual support = 135.5: O T HD3 PRO 58 - HD2 PRO 58 25.000% * 99.5891% (0.95 10.0 10.00 7.24 136.09) = 99.589% kept T HD2 PRO 68 - HD2 PRO 58 25.000% * 0.2769% (0.26 1.0 10.00 0.02 0.02) = 0.277% HA VAL 75 - HD2 PRO 58 25.000% * 0.0893% (0.85 1.0 1.00 0.02 0.02) = 0.089% HA ALA 61 - HD2 PRO 58 25.000% * 0.0446% (0.42 1.0 1.00 0.02 0.02) = 0.045% Peak 2717 (7.24, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.635, support = 5.96, residual support = 35.4: HN PHE 59 - HD2 PRO 58 25.000% * 86.4666% (0.69 6.58 35.69) = 86.467% kept QE PHE 59 - HD2 PRO 58 25.000% * 12.8361% (0.32 2.08 35.69) = 12.836% kept HN HIS 122 - HD2 PRO 58 25.000% * 0.3548% (0.93 0.02 0.02) = 0.355% HH2 TRP 87 - HD2 PRO 58 25.000% * 0.3425% (0.89 0.02 0.02) = 0.342% Peak 2718 (1.74, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.581, support = 2.32, residual support = 8.07: T QG1 ILE 56 - HB3 PHE 59 33.333% * 82.1213% (0.53 10.00 2.51 9.47) = 82.121% kept HB ILE 89 - HB3 PHE 59 33.333% * 9.9028% (0.98 1.00 1.29 1.27) = 9.903% kept HB3 LYS+ 99 - HB3 PHE 59 33.333% * 7.9759% (0.65 1.00 1.58 2.08) = 7.976% kept Peak 2719 (2.43, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.603, support = 0.421, residual support = 1.8: HB3 ASP- 62 - HB3 PHE 59 16.667% * 51.7018% (0.45 0.70 2.33) = 51.702% kept QE LYS+ 112 - HB3 PHE 59 16.667% * 22.6709% (0.80 0.17 2.49) = 22.671% kept HB3 PHE 45 - HB3 PHE 59 16.667% * 14.3403% (0.80 0.11 0.10) = 14.340% kept HB VAL 107 - HB3 PHE 59 16.667% * 5.2392% (0.38 0.08 0.16) = 5.239% kept HG2 GLU- 29 - HB3 PHE 59 16.667% * 3.1850% (0.97 0.02 0.02) = 3.185% kept HB3 ASP- 86 - HB3 PHE 59 16.667% * 2.8628% (0.87 0.02 0.02) = 2.863% kept Peak 2720 (1.75, 3.32, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.261, support = 2.01, residual support = 7.32: T QG1 ILE 56 - HB2 PHE 59 16.667% * 72.7929% (0.18 10.00 2.29 9.47) = 72.793% kept HB ILE 89 - HB2 PHE 59 16.667% * 16.7424% (0.65 1.00 1.25 1.27) = 16.742% kept HB3 LYS+ 99 - HB2 PHE 59 16.667% * 8.0510% (0.25 1.00 1.55 2.08) = 8.051% kept HB2 LYS+ 99 - HB2 PHE 59 16.667% * 2.1563% (0.25 1.00 0.42 2.08) = 2.156% kept HB VAL 43 - HB2 PHE 59 16.667% * 0.1418% (0.34 1.00 0.02 0.02) = 0.142% QD LYS+ 81 - HB2 PHE 59 16.667% * 0.1156% (0.28 1.00 0.02 0.02) = 0.116% Peak 2721 (7.23, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.317, support = 4.53, residual support = 50.3: O HN PHE 59 - HB3 PHE 59 33.333% * 98.2716% (0.31 10.0 4.61 51.22) = 98.272% kept HH2 TRP 87 - HB3 PHE 59 33.333% * 1.4522% (0.92 1.0 0.10 0.16) = 1.452% kept HN HIS 122 - HB3 PHE 59 33.333% * 0.2762% (0.87 1.0 0.02 0.02) = 0.276% Peak 2723 (7.25, 3.32, 39.73 ppm): 5 chemical-shift based assignments, quality = 0.981, support = 3.74, residual support = 51.2: O HN PHE 59 - HB2 PHE 59 20.000% * 91.0565% (1.00 10.0 3.87 51.22) = 91.057% kept QE PHE 59 - HB2 PHE 59 20.000% * 8.8122% (0.80 1.0 2.42 51.22) = 8.812% kept HN HIS 122 - HB2 PHE 59 20.000% * 0.0552% (0.61 1.0 0.02 0.02) = 0.055% HH2 TRP 87 - HB2 PHE 59 20.000% * 0.0479% (0.53 1.0 0.02 0.16) = 0.048% HN LYS+ 66 - HB2 PHE 59 20.000% * 0.0281% (0.31 1.0 0.02 0.02) = 0.028% Peak 2724 (2.65, 4.35, 60.90 ppm): 3 chemical-shift based assignments, quality = 0.908, support = 1.19, residual support = 1.99: HB2 ASP- 62 - HA PHE 59 33.333% * 84.9606% (0.99 1.00 1.33 2.33) = 84.961% kept HB2 PRO 52 - HA PHE 59 33.333% * 12.7897% (0.49 1.00 0.41 0.02) = 12.790% kept T QB ASP- 113 - HA PHE 59 33.333% * 2.2497% (0.18 10.00 0.02 0.02) = 2.250% kept Peak 2725 (2.48, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 0.284, support = 0.575, residual support = 0.523: T HB3 TRP 87 - HA PHE 59 20.000% * 62.9083% (0.28 10.00 0.34 0.16) = 62.908% kept HG3 GLN 116 - HA PHE 59 20.000% * 17.0756% (0.34 1.00 0.76 0.25) = 17.076% kept HB3 ASP- 62 - HA PHE 59 20.000% * 16.2761% (0.18 1.00 1.40 2.33) = 16.276% kept HG3 MET 96 - HA PHE 59 20.000% * 2.7276% (0.53 1.00 0.08 0.02) = 2.728% kept HG2 GLU- 36 - HA PHE 59 20.000% * 1.0124% (0.76 1.00 0.02 0.02) = 1.012% kept Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2726 (7.25, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 0.977, support = 4.21, residual support = 50.9: O HN PHE 59 - HA PHE 59 20.000% * 90.6501% (1.00 10.0 4.41 51.22) = 90.650% kept QE PHE 59 - HA PHE 59 20.000% * 8.7635% (0.80 1.0 2.41 51.22) = 8.763% kept HH2 TRP 87 - HA PHE 59 20.000% * 0.5035% (0.53 1.0 0.21 0.16) = 0.503% HN HIS 122 - HA PHE 59 20.000% * 0.0550% (0.61 1.0 0.02 0.02) = 0.055% HN LYS+ 66 - HA PHE 59 20.000% * 0.0280% (0.31 1.0 0.02 0.02) = 0.028% Peak 2727 (8.20, 3.16, 39.73 ppm): 4 chemical-shift based assignments, quality = 0.662, support = 3.03, residual support = 9.66: HN PHE 60 - HB3 PHE 59 25.000% * 70.5120% (0.61 4.01 12.76) = 70.512% kept HN GLU- 15 - HB3 PHE 59 25.000% * 21.2984% (0.98 0.75 0.88) = 21.298% kept HN THR 118 - HB3 PHE 59 25.000% * 5.7483% (0.38 0.53 8.11) = 5.748% kept HN GLN 116 - HB3 PHE 59 25.000% * 2.4413% (0.18 0.48 0.25) = 2.441% kept Peak 2729 (7.28, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.894, support = 3.59, residual support = 58.4: QD PHE 60 - HA PHE 60 25.000% * 86.3562% (1.00 3.81 65.74) = 86.356% kept QE PHE 59 - HA PHE 60 25.000% * 12.9507% (0.25 2.29 12.76) = 12.951% kept HN LYS+ 81 - HA PHE 60 25.000% * 0.3634% (0.80 0.02 0.02) = 0.363% HN LYS+ 66 - HA PHE 60 25.000% * 0.3296% (0.73 0.02 0.38) = 0.330% Peak 2730 (8.20, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.635, support = 4.36, residual support = 60.1: O HN PHE 60 - HA PHE 60 25.000% * 91.4767% (0.61 10.0 4.66 65.74) = 91.477% kept HN GLU- 15 - HA PHE 60 25.000% * 8.1568% (0.98 1.0 1.10 0.14) = 8.157% kept HN THR 118 - HA PHE 60 25.000% * 0.3401% (0.38 1.0 0.12 0.12) = 0.340% HN GLN 116 - HA PHE 60 25.000% * 0.0264% (0.18 1.0 0.02 0.22) = 0.026% Peak 2731 (7.73, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 0.812, support = 4.78, residual support = 28.2: O HN ALA 61 - HA PHE 60 14.286% * 94.0628% (0.84 10.0 5.02 29.94) = 94.063% kept HD1 TRP 87 - HA PHE 60 14.286% * 3.0383% (0.45 1.0 1.20 0.35) = 3.038% kept HN THR 39 - HA PHE 60 14.286% * 2.6097% (0.49 1.0 0.95 0.46) = 2.610% kept HN TRP 27 - HA PHE 60 14.286% * 0.1116% (0.99 1.0 0.02 0.02) = 0.112% HN ALA 91 - HA PHE 60 14.286% * 0.1010% (0.90 1.0 0.02 0.02) = 0.101% HE3 TRP 87 - HA PHE 60 14.286% * 0.0592% (0.53 1.0 0.02 0.35) = 0.059% HN GLU- 36 - HA PHE 60 14.286% * 0.0174% (0.15 1.0 0.02 0.02) = 0.017% Peak 2732 (4.29, 3.40, 40.02 ppm): 12 chemical-shift based assignments, quality = 0.755, support = 0.411, residual support = 0.258: HA SER 85 - HB2 PHE 60 8.333% * 25.9567% (0.98 0.37 0.02) = 25.957% kept HA ASP- 44 - HB2 PHE 60 8.333% * 25.3861% (1.00 0.35 0.68) = 25.386% kept HA ASP- 86 - HB2 PHE 60 8.333% * 22.8248% (0.49 0.65 0.02) = 22.825% kept HA THR 39 - HB2 PHE 60 8.333% * 16.3864% (0.49 0.46 0.46) = 16.386% kept HA ALA 12 - HB2 PHE 60 8.333% * 3.0503% (0.53 0.08 0.02) = 3.050% kept HA MET 11 - HB2 PHE 60 8.333% * 1.4502% (1.00 0.02 0.02) = 1.450% kept HB THR 77 - HB2 PHE 60 8.333% * 1.4215% (0.98 0.02 0.02) = 1.422% kept HA ILE 103 - HB2 PHE 60 8.333% * 1.3387% (0.92 0.02 0.02) = 1.339% kept HA GLU- 79 - HB2 PHE 60 8.333% * 0.8210% (0.57 0.02 0.02) = 0.821% HA GLU- 14 - HB2 PHE 60 8.333% * 0.5962% (0.41 0.02 0.10) = 0.596% HA1 GLY 51 - HB2 PHE 60 8.333% * 0.5443% (0.38 0.02 0.02) = 0.544% HA ALA 57 - HB2 PHE 60 8.333% * 0.2238% (0.15 0.02 0.02) = 0.224% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2733 (7.30, 3.40, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 3.55, residual support = 65.6: O QD PHE 60 - HB2 PHE 60 20.000% * 99.7759% (0.76 10.0 3.55 65.74) = 99.776% kept HN LYS+ 81 - HB2 PHE 60 20.000% * 0.1294% (0.99 1.0 0.02 0.02) = 0.129% HN LYS+ 66 - HB2 PHE 60 20.000% * 0.0363% (0.28 1.0 0.02 0.38) = 0.036% HE3 TRP 27 - HB2 PHE 60 20.000% * 0.0326% (0.25 1.0 0.02 0.02) = 0.033% QD PHE 55 - HB2 PHE 60 20.000% * 0.0258% (0.20 1.0 0.02 0.13) = 0.026% Peak 2734 (7.74, 3.40, 40.02 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 2.73, residual support = 13.1: HN ALA 61 - HB2 PHE 60 12.500% * 42.9834% (0.38 4.80 29.94) = 42.983% kept HN THR 39 - HB2 PHE 60 12.500% * 33.7857% (0.92 1.53 0.46) = 33.786% kept HD1 TRP 87 - HB2 PHE 60 12.500% * 15.8847% (0.90 0.74 0.35) = 15.885% kept HN GLU- 36 - HB2 PHE 60 12.500% * 6.0260% (0.53 0.48 0.02) = 6.026% kept HN LYS+ 102 - HB2 PHE 60 12.500% * 0.6506% (0.34 0.08 0.02) = 0.651% HN TRP 27 - HB2 PHE 60 12.500% * 0.3820% (0.80 0.02 0.02) = 0.382% HN ALA 91 - HB2 PHE 60 12.500% * 0.2139% (0.45 0.02 0.02) = 0.214% HE3 TRP 87 - HB2 PHE 60 12.500% * 0.0736% (0.15 0.02 0.35) = 0.074% Peak 2735 (8.20, 3.40, 40.02 ppm): 4 chemical-shift based assignments, quality = 0.632, support = 4.27, residual support = 60.6: O HN PHE 60 - HB2 PHE 60 25.000% * 92.1553% (0.61 10.0 4.55 65.74) = 92.155% kept HN GLU- 15 - HB2 PHE 60 25.000% * 7.4755% (0.98 1.0 1.00 0.14) = 7.475% kept HN THR 118 - HB2 PHE 60 25.000% * 0.3426% (0.38 1.0 0.12 0.12) = 0.343% HN GLN 116 - HB2 PHE 60 25.000% * 0.0266% (0.18 1.0 0.02 0.22) = 0.027% Peak 2736 (0.58, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 0.967, support = 1.7, residual support = 2.88: T QD1 LEU 63 - HA PHE 60 14.286% * 68.4025% (1.00 10.00 2.16 3.72) = 68.403% kept T QD1 LEU 73 - HA PHE 60 14.286% * 23.3833% (1.00 10.00 0.68 0.92) = 23.383% kept T QD1 LEU 104 - HA PHE 60 14.286% * 3.7184% (0.57 10.00 0.19 0.02) = 3.718% kept QD2 LEU 63 - HA PHE 60 14.286% * 3.1666% (0.57 1.00 1.64 3.72) = 3.167% kept QD2 LEU 115 - HA PHE 60 14.286% * 1.2624% (0.84 1.00 0.44 0.02) = 1.262% kept QD2 LEU 80 - HA PHE 60 14.286% * 0.0548% (0.80 1.00 0.02 0.02) = 0.055% QG1 VAL 83 - HA PHE 60 14.286% * 0.0120% (0.18 1.00 0.02 0.02) = 0.012% Peak 2737 (1.35, 3.92, 62.21 ppm): 15 chemical-shift based assignments, quality = 0.902, support = 1.15, residual support = 3.64: T HB2 LEU 63 - HA PHE 60 6.667% * 97.7138% (0.92 10.00 1.18 3.72) = 97.714% kept HB3 LEU 73 - HA PHE 60 6.667% * 0.8239% (0.15 1.00 0.59 0.92) = 0.824% QB ALA 124 - HA PHE 60 6.667% * 0.1794% (1.00 1.00 0.02 0.02) = 0.179% HB3 ASP- 44 - HA PHE 60 6.667% * 0.1762% (0.98 1.00 0.02 0.68) = 0.176% HG LEU 98 - HA PHE 60 6.667% * 0.1735% (0.97 1.00 0.02 0.02) = 0.174% QB ALA 84 - HA PHE 60 6.667% * 0.1612% (0.90 1.00 0.02 0.02) = 0.161% HB3 PRO 93 - HA PHE 60 6.667% * 0.1560% (0.87 1.00 0.02 0.02) = 0.156% HB3 LEU 80 - HA PHE 60 6.667% * 0.1502% (0.84 1.00 0.02 0.02) = 0.150% HB2 LEU 31 - HA PHE 60 6.667% * 0.1235% (0.69 1.00 0.02 0.02) = 0.124% HG2 LYS+ 111 - HA PHE 60 6.667% * 0.1091% (0.61 1.00 0.02 0.02) = 0.109% HG2 LYS+ 99 - HA PHE 60 6.667% * 0.0613% (0.34 1.00 0.02 0.02) = 0.061% HG3 LYS+ 106 - HA PHE 60 6.667% * 0.0555% (0.31 1.00 0.02 0.02) = 0.055% HG2 LYS+ 38 - HA PHE 60 6.667% * 0.0448% (0.25 1.00 0.02 0.02) = 0.045% HB2 LYS+ 112 - HA PHE 60 6.667% * 0.0400% (0.22 1.00 0.02 0.37) = 0.040% HG3 LYS+ 102 - HA PHE 60 6.667% * 0.0315% (0.18 1.00 0.02 0.02) = 0.031% Peak 2739 (0.77, 3.74, 54.57 ppm): 7 chemical-shift based assignments, quality = 0.639, support = 0.658, residual support = 0.667: T QG1 VAL 41 - HA ALA 61 14.286% * 60.0626% (0.76 10.00 0.67 0.71) = 60.063% kept T QG2 VAL 18 - HA ALA 61 14.286% * 27.7994% (0.34 10.00 0.70 0.72) = 27.799% kept QD1 ILE 56 - HA ALA 61 14.286% * 5.4786% (0.61 1.00 0.77 0.65) = 5.479% kept HG LEU 31 - HA ALA 61 14.286% * 2.7748% (0.97 1.00 0.25 0.02) = 2.775% kept QG1 VAL 43 - HA ALA 61 14.286% * 2.5888% (0.57 1.00 0.39 0.02) = 2.589% kept QD2 LEU 73 - HA ALA 61 14.286% * 1.2375% (0.87 1.00 0.12 0.02) = 1.238% kept QG2 THR 46 - HA ALA 61 14.286% * 0.0583% (0.25 1.00 0.02 0.02) = 0.058% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2740 (0.42, 3.74, 54.57 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.23, residual support = 4.97: T QB ALA 64 - HA ALA 61 33.333% * 98.7496% (0.34 10.00 2.26 5.03) = 98.750% kept T QG1 VAL 75 - HA ALA 61 33.333% * 1.0865% (0.38 10.00 0.02 0.02) = 1.087% kept QD1 LEU 115 - HA ALA 61 33.333% * 0.1639% (0.57 1.00 0.02 0.02) = 0.164% Peak 2741 (6.47, 3.74, 54.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 0.75, residual support = 5.03: HN ALA 64 - HA ALA 61 100.000% *100.0000% (0.84 0.75 5.03) = 100.000% kept Peak 2742 (7.74, 3.74, 54.57 ppm): 8 chemical-shift based assignments, quality = 0.399, support = 2.38, residual support = 13.7: O HN ALA 61 - HA ALA 61 12.500% * 93.5692% (0.38 10.0 2.53 14.64) = 93.569% kept HD1 TRP 87 - HA ALA 61 12.500% * 2.7852% (0.90 1.0 0.25 0.38) = 2.785% kept HN THR 39 - HA ALA 61 12.500% * 2.4916% (0.92 1.0 0.22 0.02) = 2.492% kept HN GLU- 36 - HA ALA 61 12.500% * 0.7192% (0.53 1.0 0.11 0.02) = 0.719% HN TRP 27 - HA ALA 61 12.500% * 0.1996% (0.80 1.0 0.02 0.02) = 0.200% HN ALA 91 - HA ALA 61 12.500% * 0.1118% (0.45 1.0 0.02 0.02) = 0.112% HN LYS+ 102 - HA ALA 61 12.500% * 0.0850% (0.34 1.0 0.02 0.02) = 0.085% HE3 TRP 87 - HA ALA 61 12.500% * 0.0385% (0.15 1.0 0.02 0.38) = 0.038% Peak 2743 (7.27, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.689, support = 3.46, residual support = 57.8: O QD PHE 60 - HB3 PHE 60 20.000% * 84.9902% (0.73 10.0 3.54 65.74) = 84.990% kept QE PHE 59 - HB3 PHE 60 20.000% * 8.3079% (0.65 1.0 2.19 12.76) = 8.308% kept HN PHE 59 - HB3 PHE 60 20.000% * 6.5413% (0.28 1.0 4.02 12.76) = 6.541% kept HN LYS+ 66 - HB3 PHE 60 20.000% * 0.1168% (1.00 1.0 0.02 0.38) = 0.117% HN LYS+ 81 - HB3 PHE 60 20.000% * 0.0439% (0.38 1.0 0.02 0.02) = 0.044% Peak 2744 (8.21, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 0.303, support = 4.05, residual support = 54.9: O HN PHE 60 - HB3 PHE 60 50.000% * 83.5525% (0.20 10.0 4.66 65.74) = 83.552% kept HN GLU- 15 - HB3 PHE 60 50.000% * 16.4475% (0.84 1.0 0.93 0.14) = 16.448% kept Peak 2745 (7.75, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.928, support = 0.477, residual support = 0.381: HD1 TRP 87 - HB3 PHE 60 20.000% * 56.3826% (0.95 0.56 0.35) = 56.383% kept HN THR 39 - HB3 PHE 60 20.000% * 39.2078% (0.92 0.40 0.46) = 39.208% kept HN GLU- 36 - HB3 PHE 60 20.000% * 1.9979% (0.95 0.02 0.02) = 1.998% kept HN LYS+ 102 - HB3 PHE 60 20.000% * 1.6912% (0.80 0.02 0.02) = 1.691% kept HN TRP 27 - HB3 PHE 60 20.000% * 0.7204% (0.34 0.02 0.02) = 0.720% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2746 (4.12, 1.35, 18.25 ppm): 10 chemical-shift based assignments, quality = 0.804, support = 0.576, residual support = 0.0446: T HA ASN 28 - QB ALA 84 10.000% * 44.8787% (0.89 10.00 0.69 0.02) = 44.879% kept T HA ALA 34 - QB ALA 84 10.000% * 24.6397% (0.74 10.00 0.46 0.10) = 24.640% kept T HA ALA 124 - QB ALA 84 10.000% * 19.6636% (0.74 10.00 0.36 0.02) = 19.664% kept HA LEU 115 - QB ALA 84 10.000% * 6.1538% (0.87 1.00 0.97 0.02) = 6.154% kept HA ARG+ 54 - QB ALA 84 10.000% * 2.2656% (0.84 1.00 0.37 0.02) = 2.266% kept HA LYS+ 81 - QB ALA 84 10.000% * 1.1416% (0.33 1.00 0.47 0.37) = 1.142% kept HA THR 26 - QB ALA 84 10.000% * 1.0833% (0.15 1.00 0.99 0.02) = 1.083% kept HA1 GLY 101 - QB ALA 84 10.000% * 0.0802% (0.55 1.00 0.02 0.02) = 0.080% HA GLU- 114 - QB ALA 84 10.000% * 0.0582% (0.40 1.00 0.02 0.02) = 0.058% HA GLU- 36 - QB ALA 84 10.000% * 0.0353% (0.24 1.00 0.02 0.02) = 0.035% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2747 (4.31, 1.35, 18.25 ppm): 9 chemical-shift based assignments, quality = 0.341, support = 0.796, residual support = 3.25: T HA ASP- 44 - QB ALA 84 11.111% * 53.4767% (0.19 10.00 0.49 0.02) = 53.477% kept HA ASP- 86 - QB ALA 84 11.111% * 22.3807% (0.84 1.00 0.47 0.11) = 22.381% kept HA SER 85 - QB ALA 84 11.111% * 19.0012% (0.15 1.00 2.24 16.90) = 19.001% kept HA TRP 87 - QB ALA 84 11.111% * 1.7337% (0.27 1.00 0.11 0.02) = 1.734% kept HA LEU 104 - QB ALA 84 11.111% * 1.0607% (0.93 1.00 0.02 0.02) = 1.061% kept HA GLU- 14 - QB ALA 84 11.111% * 1.0146% (0.89 1.00 0.02 0.02) = 1.015% kept HA ALA 12 - QB ALA 84 11.111% * 0.9181% (0.81 1.00 0.02 0.02) = 0.918% HA MET 11 - QB ALA 84 11.111% * 0.2447% (0.21 1.00 0.02 0.02) = 0.245% HB THR 77 - QB ALA 84 11.111% * 0.1696% (0.15 1.00 0.02 0.02) = 0.170% Peak 2748 (7.60, 1.35, 18.25 ppm): 7 chemical-shift based assignments, quality = 0.382, support = 3.21, residual support = 11.3: O HN ALA 84 - QB ALA 84 14.286% * 80.0632% (0.30 10.0 3.77 14.12) = 80.063% kept HN LEU 63 - QB ALA 84 14.286% * 12.3789% (0.77 1.0 1.19 0.11) = 12.379% kept HN ILE 56 - QB ALA 84 14.286% * 6.1312% (0.66 1.0 0.69 0.02) = 6.131% kept HZ2 TRP 87 - QB ALA 84 14.286% * 1.0686% (0.70 1.0 0.11 0.02) = 1.069% kept HD21 ASN 28 - QB ALA 84 14.286% * 0.2326% (0.87 1.0 0.02 0.02) = 0.233% HN LYS+ 111 - QB ALA 84 14.286% * 0.0801% (0.30 1.0 0.02 0.02) = 0.080% QE PHE 60 - QB ALA 84 14.286% * 0.0454% (0.17 1.0 0.02 0.02) = 0.045% Peak 2750 (8.06, 1.35, 18.25 ppm): 5 chemical-shift based assignments, quality = 0.736, support = 3.49, residual support = 14.6: HN SER 85 - QB ALA 84 20.000% * 86.0802% (0.77 3.96 16.90) = 86.080% kept HN ALA 34 - QB ALA 84 20.000% * 8.6191% (0.40 0.77 0.10) = 8.619% kept HN GLN 32 - QB ALA 84 20.000% * 3.5634% (0.97 0.13 0.02) = 3.563% kept HN CYS 53 - QB ALA 84 20.000% * 1.5698% (0.15 0.37 0.02) = 1.570% kept HN LEU 80 - QB ALA 84 20.000% * 0.1675% (0.30 0.02 0.02) = 0.168% Peak 2751 (7.46, 1.48, 18.41 ppm): 3 chemical-shift based assignments, quality = 0.83, support = 0.678, residual support = 5.44: HN LEU 123 - QB ALA 120 33.333% * 67.3278% (0.94 0.83 7.86) = 67.328% kept HN ALA 124 - QB ALA 120 33.333% * 22.3860% (0.57 0.45 0.66) = 22.386% kept HE21 GLN 17 - QB ALA 120 33.333% * 10.2862% (0.69 0.17 0.02) = 10.286% kept Peak 2752 (4.25, 1.48, 18.41 ppm): 7 chemical-shift based assignments, quality = 0.553, support = 1.22, residual support = 1.88: T HA SER 117 - QB ALA 120 14.286% * 92.6406% (0.54 10.00 1.28 1.99) = 92.641% kept HA ALA 57 - QB ALA 120 14.286% * 6.3043% (0.89 1.00 0.52 0.56) = 6.304% kept T HB THR 26 - QB ALA 120 14.286% * 0.5672% (0.21 10.00 0.02 0.02) = 0.567% HA1 GLY 51 - QB ALA 120 14.286% * 0.1750% (0.65 1.00 0.02 0.02) = 0.175% HA THR 39 - QB ALA 120 14.286% * 0.1442% (0.54 1.00 0.02 0.02) = 0.144% HA GLU- 79 - QB ALA 120 14.286% * 0.1240% (0.46 1.00 0.02 0.02) = 0.124% HA ILE 103 - QB ALA 120 14.286% * 0.0446% (0.17 1.00 0.02 0.02) = 0.045% Peak 2753 (7.73, 1.43, 17.92 ppm): 12 chemical-shift based assignments, quality = 0.959, support = 3.42, residual support = 14.5: O HN ALA 61 - QB ALA 61 8.333% * 99.3531% (0.97 10.0 3.44 14.64) = 99.353% kept HN ALA 91 - QB ALA 61 8.333% * 0.1020% (0.99 1.0 0.02 0.02) = 0.102% HN TRP 27 - QB ALA 61 8.333% * 0.0923% (0.90 1.0 0.02 0.02) = 0.092% HN ALA 91 - QB ALA 110 8.333% * 0.0755% (0.73 1.0 0.02 0.02) = 0.076% HE3 TRP 87 - QB ALA 61 8.333% * 0.0748% (0.73 1.0 0.02 0.38) = 0.075% HN ALA 61 - QB ALA 110 8.333% * 0.0735% (0.71 1.0 0.02 0.02) = 0.074% HN TRP 27 - QB ALA 110 8.333% * 0.0683% (0.66 1.0 0.02 0.02) = 0.068% HE3 TRP 87 - QB ALA 110 8.333% * 0.0553% (0.54 1.0 0.02 0.02) = 0.055% HN THR 39 - QB ALA 61 8.333% * 0.0318% (0.31 1.0 0.02 0.02) = 0.032% HD1 TRP 87 - QB ALA 61 8.333% * 0.0286% (0.28 1.0 0.02 0.38) = 0.029% HN THR 39 - QB ALA 110 8.333% * 0.0235% (0.23 1.0 0.02 0.02) = 0.024% HD1 TRP 87 - QB ALA 110 8.333% * 0.0212% (0.21 1.0 0.02 0.02) = 0.021% Peak 2754 (8.76, 1.42, 18.06 ppm): 8 chemical-shift based assignments, quality = 0.865, support = 2.15, residual support = 9.07: O HN ALA 110 - QB ALA 110 12.500% * 99.6796% (0.87 10.0 2.15 9.10) = 99.680% kept HN PHE 45 - QB ALA 110 12.500% * 0.0743% (0.65 1.0 0.02 0.11) = 0.074% HN ALA 110 - QB ALA 61 12.500% * 0.0738% (0.64 1.0 0.02 0.02) = 0.074% HN PHE 45 - QB ALA 61 12.500% * 0.0550% (0.48 1.0 0.02 0.02) = 0.055% HN GLU- 25 - QB ALA 110 12.500% * 0.0355% (0.31 1.0 0.02 0.02) = 0.035% HN ASP- 44 - QB ALA 110 12.500% * 0.0320% (0.28 1.0 0.02 0.02) = 0.032% HN GLU- 25 - QB ALA 61 12.500% * 0.0262% (0.23 1.0 0.02 0.02) = 0.026% HN ASP- 44 - QB ALA 61 12.500% * 0.0236% (0.21 1.0 0.02 0.02) = 0.024% Peak 2755 (7.86, 1.43, 17.92 ppm): 10 chemical-shift based assignments, quality = 0.913, support = 2.34, residual support = 4.41: HN ASP- 62 - QB ALA 61 10.000% * 83.7536% (1.00 2.75 5.26) = 83.754% kept HN PHE 55 - QB ALA 61 10.000% * 5.2373% (0.45 0.38 0.02) = 5.237% kept HN ARG+ 54 - QB ALA 110 10.000% * 4.4828% (0.64 0.23 0.02) = 4.483% kept HN ASP- 62 - QB ALA 110 10.000% * 2.4151% (0.74 0.11 0.02) = 2.415% kept HN PHE 55 - QB ALA 110 10.000% * 2.1040% (0.33 0.21 0.02) = 2.104% kept HN LEU 31 - QB ALA 61 10.000% * 0.5983% (0.98 0.02 0.02) = 0.598% HN ARG+ 54 - QB ALA 61 10.000% * 0.5295% (0.87 0.02 0.02) = 0.530% HN LEU 31 - QB ALA 110 10.000% * 0.4428% (0.73 0.02 0.02) = 0.443% HN LYS+ 38 - QB ALA 61 10.000% * 0.2510% (0.41 0.02 0.02) = 0.251% HN LYS+ 38 - QB ALA 110 10.000% * 0.1857% (0.30 0.02 0.02) = 0.186% Peak 2756 (4.32, 2.65, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.715, support = 0.835, residual support = 0.445: HA LEU 104 - HB2 ASP- 62 20.000% * 26.8979% (1.00 0.65 0.38) = 26.898% kept HA TRP 87 - HB2 ASP- 62 20.000% * 26.0451% (0.45 1.40 0.73) = 26.045% kept HA ASP- 86 - HB2 ASP- 62 20.000% * 24.4383% (0.69 0.86 0.61) = 24.438% kept HA GLU- 14 - HB2 ASP- 62 20.000% * 12.9470% (0.76 0.41 0.02) = 12.947% kept HA ALA 12 - HB2 ASP- 62 20.000% * 9.6716% (0.65 0.36 0.02) = 9.672% kept Peak 2757 (4.32, 2.45, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.682, support = 0.849, residual support = 0.558: T HA ASP- 86 - HB3 ASP- 62 20.000% * 76.3853% (0.67 10.00 0.86 0.61) = 76.385% kept HA LEU 104 - HB3 ASP- 62 20.000% * 8.4073% (0.98 1.00 0.65 0.38) = 8.407% kept HA TRP 87 - HB3 ASP- 62 20.000% * 8.1376% (0.44 1.00 1.40 0.73) = 8.138% kept HA GLU- 14 - HB3 ASP- 62 20.000% * 4.0468% (0.75 1.00 0.41 0.02) = 4.047% kept HA ALA 12 - HB3 ASP- 62 20.000% * 3.0230% (0.63 1.00 0.36 0.02) = 3.023% kept Peak 2758 (6.93, 4.22, 57.45 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 1.05, residual support = 2.43: HN LYS+ 65 - HA ASP- 62 100.000% *100.0000% (0.15 1.05 2.43) = 100.000% kept Not enough quality. Peak unassigned. Peak 2759 (7.86, 4.22, 57.45 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.69, residual support = 38.7: O HN ASP- 62 - HA ASP- 62 20.000% * 99.3317% (1.00 10.0 3.72 38.98) = 99.332% kept HN LEU 31 - HA ASP- 62 20.000% * 0.4963% (0.98 1.0 0.10 0.02) = 0.496% HN ARG+ 54 - HA ASP- 62 20.000% * 0.0864% (0.87 1.0 0.02 0.02) = 0.086% HN PHE 55 - HA ASP- 62 20.000% * 0.0446% (0.45 1.0 0.02 0.02) = 0.045% HN LYS+ 38 - HA ASP- 62 20.000% * 0.0409% (0.41 1.0 0.02 0.02) = 0.041% Peak 2760 (7.60, 2.65, 41.28 ppm): 7 chemical-shift based assignments, quality = 0.884, support = 3.71, residual support = 22.6: HN LEU 63 - HB2 ASP- 62 14.286% * 69.6470% (0.97 4.99 32.18) = 69.647% kept HN ILE 56 - HB2 ASP- 62 14.286% * 13.4646% (0.90 1.04 1.03) = 13.465% kept HN ALA 84 - HB2 ASP- 62 14.286% * 5.7597% (0.53 0.76 0.13) = 5.760% kept HZ2 TRP 87 - HB2 ASP- 62 14.286% * 4.6314% (0.49 0.66 0.73) = 4.631% kept HN LYS+ 111 - HB2 ASP- 62 14.286% * 3.5706% (0.53 0.47 0.02) = 3.571% kept HD21 ASN 28 - HB2 ASP- 62 14.286% * 2.8760% (0.69 0.29 0.02) = 2.876% kept HE21 GLN 32 - HB2 ASP- 62 14.286% * 0.0507% (0.18 0.02 0.02) = 0.051% Peak 2761 (7.87, 2.65, 41.28 ppm): 4 chemical-shift based assignments, quality = 0.684, support = 3.7, residual support = 38.8: O HN ASP- 62 - HB2 ASP- 62 25.000% * 99.6462% (0.69 10.0 3.72 38.98) = 99.646% kept HN ARG+ 54 - HB2 ASP- 62 25.000% * 0.1400% (0.97 1.0 0.02 0.02) = 0.140% HN LYS+ 38 - HB2 ASP- 62 25.000% * 0.1258% (0.87 1.0 0.02 0.02) = 0.126% HN LEU 31 - HB2 ASP- 62 25.000% * 0.0880% (0.61 1.0 0.02 0.02) = 0.088% Peak 2762 (7.60, 2.45, 41.28 ppm): 7 chemical-shift based assignments, quality = 0.856, support = 3.66, residual support = 21.9: HN LEU 63 - HB3 ASP- 62 14.286% * 67.4380% (0.95 4.99 32.18) = 67.438% kept HN ILE 56 - HB3 ASP- 62 14.286% * 13.2147% (0.88 1.05 1.03) = 13.215% kept HN ALA 84 - HB3 ASP- 62 14.286% * 8.5750% (0.52 1.16 0.13) = 8.575% kept HZ2 TRP 87 - HB3 ASP- 62 14.286% * 4.4845% (0.48 0.66 0.73) = 4.485% kept HN LYS+ 111 - HB3 ASP- 62 14.286% * 3.4540% (0.52 0.47 0.02) = 3.454% kept HD21 ASN 28 - HB3 ASP- 62 14.286% * 2.7848% (0.67 0.29 0.02) = 2.785% kept HE21 GLN 32 - HB3 ASP- 62 14.286% * 0.0491% (0.17 0.02 0.02) = 0.049% Peak 2763 (7.86, 2.45, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.971, support = 3.69, residual support = 38.7: O HN ASP- 62 - HB3 ASP- 62 20.000% * 99.3317% (0.98 10.0 3.72 38.98) = 99.332% kept HN LEU 31 - HB3 ASP- 62 20.000% * 0.4963% (0.96 1.0 0.10 0.02) = 0.496% HN ARG+ 54 - HB3 ASP- 62 20.000% * 0.0864% (0.85 1.0 0.02 0.02) = 0.086% HN PHE 55 - HB3 ASP- 62 20.000% * 0.0446% (0.44 1.0 0.02 0.02) = 0.045% HN LYS+ 38 - HB3 ASP- 62 20.000% * 0.0409% (0.40 1.0 0.02 0.02) = 0.041% Peak 2764 (1.82, 3.50, 57.67 ppm): 9 chemical-shift based assignments, quality = 0.781, support = 1.64, residual support = 1.75: QB LYS+ 65 - HA LEU 63 11.111% * 36.7449% (0.57 2.66 1.40) = 36.745% kept QB LYS+ 66 - HA LEU 63 11.111% * 35.1340% (1.00 1.44 3.38) = 35.134% kept HG2 PRO 93 - HA LEU 63 11.111% * 16.4454% (0.90 0.75 0.20) = 16.445% kept QB LYS+ 102 - HA LEU 63 11.111% * 5.9960% (0.69 0.36 0.02) = 5.996% kept HB3 PRO 52 - HA LEU 63 11.111% * 2.1198% (0.57 0.15 0.34) = 2.120% kept HG12 ILE 103 - HA LEU 63 11.111% * 1.7789% (0.84 0.09 0.02) = 1.779% kept HG LEU 123 - HA LEU 63 11.111% * 1.0637% (0.57 0.08 0.02) = 1.064% kept HB VAL 41 - HA LEU 63 11.111% * 0.4609% (0.95 0.02 0.02) = 0.461% HB2 LEU 71 - HA LEU 63 11.111% * 0.2563% (0.53 0.02 0.02) = 0.256% Peak 2765 (7.29, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 0.747, support = 1.31, residual support = 2.6: HN LYS+ 66 - HA LEU 63 25.000% * 40.2853% (0.53 2.06 3.38) = 40.285% kept HN LYS+ 81 - HA LEU 63 25.000% * 31.8135% (0.95 0.91 1.13) = 31.814% kept QD PHE 60 - HA LEU 63 25.000% * 23.6288% (0.97 0.66 3.72) = 23.629% kept QE PHE 59 - HA LEU 63 25.000% * 4.2724% (0.14 0.85 0.02) = 4.272% kept Peak 2766 (7.59, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.964, support = 6.78, residual support = 178.9: O HN LEU 63 - HA LEU 63 14.286% * 93.4890% (1.00 10.0 7.20 191.25) = 93.489% kept HD21 ASN 28 - HA LEU 63 14.286% * 2.5251% (0.49 1.0 1.11 2.83) = 2.525% kept HZ2 TRP 87 - HA LEU 63 14.286% * 1.5910% (0.31 1.0 1.10 1.06) = 1.591% kept HN ILE 56 - HA LEU 63 14.286% * 1.4095% (0.99 1.0 0.30 0.02) = 1.410% kept HN ALA 84 - HA LEU 63 14.286% * 0.5920% (0.73 1.0 0.17 0.11) = 0.592% HN LYS+ 111 - HA LEU 63 14.286% * 0.3646% (0.73 1.0 0.11 0.02) = 0.365% HE21 GLN 32 - HA LEU 63 14.286% * 0.0289% (0.31 1.0 0.02 0.02) = 0.029% Peak 2767 (3.93, 1.34, 41.55 ppm): 10 chemical-shift based assignments, quality = 0.631, support = 1.06, residual support = 2.42: T HA PHE 60 - HB2 LEU 63 10.000% * 62.3543% (0.49 10.00 1.18 3.72) = 62.354% kept HA2 GLY 51 - HB2 LEU 63 10.000% * 12.1910% (0.97 1.00 1.16 0.16) = 12.191% kept HB THR 94 - HB2 LEU 63 10.000% * 9.1360% (0.87 1.00 0.97 0.43) = 9.136% kept QB SER 117 - HB2 LEU 63 10.000% * 7.0637% (0.98 1.00 0.66 0.31) = 7.064% kept HA LYS+ 121 - HB2 LEU 63 10.000% * 4.9070% (0.92 1.00 0.49 0.02) = 4.907% kept HA ALA 120 - HB2 LEU 63 10.000% * 2.5926% (0.53 1.00 0.45 0.02) = 2.593% kept HA LYS+ 65 - HB2 LEU 63 10.000% * 1.4923% (0.18 1.00 0.78 1.40) = 1.492% kept QB SER 48 - HB2 LEU 63 10.000% * 0.1663% (0.76 1.00 0.02 0.02) = 0.166% HA2 GLY 16 - HB2 LEU 63 10.000% * 0.0484% (0.22 1.00 0.02 0.02) = 0.048% QB SER 85 - HB2 LEU 63 10.000% * 0.0484% (0.22 1.00 0.02 0.02) = 0.048% Peak 2768 (6.48, 1.34, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 7.09, residual support = 44.3: HN ALA 64 - HB2 LEU 63 100.000% *100.0000% (0.57 7.09 44.34) = 100.000% kept Peak 2769 (6.99, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 0.902, support = 1.93, residual support = 10.1: QE PHE 72 - HB2 LEU 63 33.333% * 84.4742% (0.99 2.14 11.45) = 84.474% kept HD22 ASN 28 - HB2 LEU 63 33.333% * 13.7889% (0.41 0.84 2.83) = 13.789% kept HN ALA 47 - HB2 LEU 63 33.333% * 1.7369% (0.45 0.10 0.02) = 1.737% kept Peak 2770 (7.59, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.96, support = 7.12, residual support = 171.4: O HN LEU 63 - HB2 LEU 63 14.286% * 89.5577% (1.00 10.0 7.82 191.25) = 89.558% kept HD21 ASN 28 - HB2 LEU 63 14.286% * 4.2270% (0.49 1.0 1.94 2.83) = 4.227% kept HN ILE 56 - HB2 LEU 63 14.286% * 2.5675% (0.99 1.0 0.58 0.02) = 2.568% kept HZ2 TRP 87 - HB2 LEU 63 14.286% * 1.3985% (0.31 1.0 1.01 1.06) = 1.399% kept HN ALA 84 - HB2 LEU 63 14.286% * 1.1792% (0.73 1.0 0.36 0.11) = 1.179% kept HN LYS+ 111 - HB2 LEU 63 14.286% * 1.0423% (0.73 1.0 0.32 0.02) = 1.042% kept HE21 GLN 32 - HB2 LEU 63 14.286% * 0.0277% (0.31 1.0 0.02 0.02) = 0.028% Peak 2771 (7.84, 1.34, 41.55 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 3.96, residual support = 29.3: HN ASP- 62 - HB2 LEU 63 20.000% * 90.9724% (0.76 4.32 32.18) = 90.972% kept HN LEU 31 - HB2 LEU 63 20.000% * 8.0799% (0.84 0.35 0.02) = 8.080% kept HN PHE 55 - HB2 LEU 63 20.000% * 0.4944% (0.90 0.02 0.02) = 0.494% HN ARG+ 54 - HB2 LEU 63 20.000% * 0.2266% (0.41 0.02 0.02) = 0.227% HN ALA 88 - HB2 LEU 63 20.000% * 0.2266% (0.41 0.02 0.02) = 0.227% Peak 2772 (6.48, 0.88, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 6.56, residual support = 44.3: HN ALA 64 - HB3 LEU 63 100.000% *100.0000% (0.57 6.56 44.34) = 100.000% kept Peak 2773 (6.72, 0.88, 41.55 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 2.63, residual support = 11.4: T HZ PHE 72 - HB3 LEU 63 50.000% * 99.9822% (0.87 10.00 2.63 11.45) = 99.982% kept HZ2 TRP 27 - HB3 LEU 63 50.000% * 0.0178% (0.15 1.00 0.02 4.46) = 0.018% Peak 2774 (7.59, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.964, support = 6.84, residual support = 178.9: O HN LEU 63 - HB3 LEU 63 14.286% * 93.4915% (1.00 10.0 7.27 191.25) = 93.492% kept HD21 ASN 28 - HB3 LEU 63 14.286% * 2.5257% (0.49 1.0 1.11 2.83) = 2.526% kept HZ2 TRP 87 - HB3 LEU 63 14.286% * 1.5877% (0.31 1.0 1.10 1.06) = 1.588% kept HN ILE 56 - HB3 LEU 63 14.286% * 1.4096% (0.99 1.0 0.30 0.02) = 1.410% kept HN ALA 84 - HB3 LEU 63 14.286% * 0.5920% (0.73 1.0 0.17 0.11) = 0.592% HN LYS+ 111 - HB3 LEU 63 14.286% * 0.3646% (0.73 1.0 0.11 0.02) = 0.365% HE21 GLN 32 - HB3 LEU 63 14.286% * 0.0289% (0.31 1.0 0.02 0.02) = 0.029% Peak 2775 (7.60, 1.06, 26.21 ppm): 7 chemical-shift based assignments, quality = 0.782, support = 5.33, residual support = 132.6: HN LEU 63 - HG LEU 63 14.286% * 68.9994% (0.76 7.17 191.25) = 68.999% kept HD21 ASN 28 - HG LEU 63 14.286% * 17.7991% (0.92 1.53 2.83) = 17.799% kept HZ2 TRP 87 - HG LEU 63 14.286% * 9.6961% (0.76 1.01 1.06) = 9.696% kept HN ILE 56 - HG LEU 63 14.286% * 2.4716% (0.65 0.30 0.02) = 2.472% kept HN ALA 84 - HG LEU 63 14.286% * 0.6090% (0.28 0.17 0.11) = 0.609% HN LYS+ 111 - HG LEU 63 14.286% * 0.3750% (0.28 0.11 0.02) = 0.375% QE PHE 60 - HG LEU 63 14.286% * 0.0498% (0.20 0.02 3.72) = 0.050% Peak 2776 (3.94, 0.58, 26.34 ppm): 30 chemical-shift based assignments, quality = 0.504, support = 1.21, residual support = 1.44: T HA PHE 60 - QD1 LEU 63 3.333% * 32.2095% (0.14 10.00 2.16 3.72) = 32.209% kept HB THR 94 - QD1 LEU 63 3.333% * 12.7366% (0.97 1.00 1.11 0.43) = 12.737% kept T HA PHE 60 - QD1 LEU 73 3.333% * 11.0108% (0.14 10.00 0.68 0.92) = 11.011% kept QB SER 117 - QD1 LEU 63 3.333% * 10.2218% (0.61 1.00 1.42 0.31) = 10.222% kept HA LYS+ 121 - QD1 LEU 63 3.333% * 7.8012% (0.92 1.00 0.71 0.02) = 7.801% kept HA2 GLY 51 - QD1 LEU 63 3.333% * 6.2068% (0.87 1.00 0.60 0.16) = 6.207% kept QB SER 48 - QD1 LEU 63 3.333% * 3.9850% (1.00 1.00 0.34 0.02) = 3.985% kept QB SER 117 - QD1 LEU 73 3.333% * 3.3725% (0.61 1.00 0.47 0.02) = 3.372% kept HA ALA 120 - QD1 LEU 63 3.333% * 3.1395% (0.95 1.00 0.28 0.02) = 3.140% kept HB THR 94 - QD1 LEU 73 3.333% * 2.9948% (0.97 1.00 0.26 0.02) = 2.995% kept HA LYS+ 65 - QD1 LEU 63 3.333% * 2.8014% (0.57 1.00 0.42 1.40) = 2.801% kept HA ALA 120 - QD1 LEU 104 3.333% * 0.9675% (0.23 1.00 0.35 0.02) = 0.967% HB THR 94 - QD1 LEU 104 3.333% * 0.5283% (0.24 1.00 0.19 0.02) = 0.528% QB SER 48 - QD1 LEU 73 3.333% * 0.2375% (1.00 1.00 0.02 0.02) = 0.237% HA ALA 120 - QD1 LEU 73 3.333% * 0.2251% (0.95 1.00 0.02 0.02) = 0.225% HA LYS+ 121 - QD1 LEU 73 3.333% * 0.2197% (0.92 1.00 0.02 0.24) = 0.220% HA2 GLY 51 - QD1 LEU 73 3.333% * 0.2064% (0.87 1.00 0.02 0.02) = 0.206% HA2 GLY 16 - QD1 LEU 63 3.333% * 0.1540% (0.65 1.00 0.02 0.02) = 0.154% HA2 GLY 16 - QD1 LEU 73 3.333% * 0.1540% (0.65 1.00 0.02 0.02) = 0.154% QB SER 85 - QD1 LEU 63 3.333% * 0.1540% (0.65 1.00 0.02 0.02) = 0.154% QB SER 85 - QD1 LEU 73 3.333% * 0.1540% (0.65 1.00 0.02 0.02) = 0.154% HA LYS+ 65 - QD1 LEU 73 3.333% * 0.1347% (0.57 1.00 0.02 0.02) = 0.135% T HA PHE 60 - QD1 LEU 104 3.333% * 0.0788% (0.03 10.00 0.02 0.02) = 0.079% QB SER 48 - QD1 LEU 104 3.333% * 0.0581% (0.24 1.00 0.02 0.02) = 0.058% HA LYS+ 121 - QD1 LEU 104 3.333% * 0.0538% (0.23 1.00 0.02 0.02) = 0.054% HA2 GLY 51 - QD1 LEU 104 3.333% * 0.0505% (0.21 1.00 0.02 0.02) = 0.051% HA2 GLY 16 - QD1 LEU 104 3.333% * 0.0377% (0.16 1.00 0.02 0.02) = 0.038% QB SER 85 - QD1 LEU 104 3.333% * 0.0377% (0.16 1.00 0.02 0.02) = 0.038% QB SER 117 - QD1 LEU 104 3.333% * 0.0353% (0.15 1.00 0.02 0.02) = 0.035% HA LYS+ 65 - QD1 LEU 104 3.333% * 0.0330% (0.14 1.00 0.02 0.02) = 0.033% Peak 2777 (6.37, 0.58, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.462, support = 1.86, residual support = 3.75: T HZ3 TRP 27 - QD1 LEU 63 16.667% * 50.2901% (0.49 10.00 2.09 4.46) = 50.290% kept T HZ3 TRP 27 - QD1 LEU 73 16.667% * 43.0204% (0.49 10.00 1.71 3.00) = 43.020% kept T HZ3 TRP 27 - QD1 LEU 104 16.667% * 6.5210% (0.12 10.00 1.06 3.29) = 6.521% kept HZ PHE 45 - QD1 LEU 73 16.667% * 0.0750% (0.73 1.00 0.02 0.33) = 0.075% HZ PHE 45 - QD1 LEU 63 16.667% * 0.0750% (0.73 1.00 0.02 0.02) = 0.075% HZ PHE 45 - QD1 LEU 104 16.667% * 0.0184% (0.18 1.00 0.02 0.02) = 0.018% Peak 2778 (7.28, 0.58, 26.34 ppm): 15 chemical-shift based assignments, quality = 0.765, support = 1.57, residual support = 1.89: QD PHE 60 - QD1 LEU 63 6.667% * 25.5383% (0.87 2.06 3.72) = 25.538% kept QD PHE 60 - QD1 LEU 73 6.667% * 25.1688% (0.87 2.03 0.92) = 25.169% kept HN LYS+ 66 - QD1 LEU 63 6.667% * 16.0543% (0.95 1.19 3.38) = 16.054% kept HN LYS+ 81 - QD1 LEU 63 6.667% * 13.0825% (0.53 1.74 1.13) = 13.083% kept HN LYS+ 81 - QD1 LEU 73 6.667% * 6.0052% (0.53 0.80 0.17) = 6.005% kept QE PHE 59 - QD1 LEU 63 6.667% * 4.3223% (0.49 0.62 0.02) = 4.322% kept QE PHE 59 - QD1 LEU 73 6.667% * 3.8641% (0.49 0.56 0.10) = 3.864% kept HN LYS+ 66 - QD1 LEU 73 6.667% * 3.1484% (0.95 0.23 0.02) = 3.148% kept HN PHE 59 - QD1 LEU 73 6.667% * 1.0621% (0.18 0.42 0.10) = 1.062% kept HN PHE 59 - QD1 LEU 63 6.667% * 1.0477% (0.18 0.42 0.02) = 1.048% kept QD PHE 60 - QD1 LEU 104 6.667% * 0.5571% (0.21 0.18 0.02) = 0.557% HN LYS+ 66 - QD1 LEU 104 6.667% * 0.0661% (0.23 0.02 0.02) = 0.066% HN LYS+ 81 - QD1 LEU 104 6.667% * 0.0368% (0.13 0.02 0.02) = 0.037% QE PHE 59 - QD1 LEU 104 6.667% * 0.0340% (0.12 0.02 0.18) = 0.034% HN PHE 59 - QD1 LEU 104 6.667% * 0.0122% (0.04 0.02 0.18) = 0.012% Peak 2779 (7.60, 0.58, 26.34 ppm): 21 chemical-shift based assignments, quality = 0.759, support = 3.34, residual support = 77.0: HN LEU 63 - QD1 LEU 63 4.762% * 39.5610% (0.76 6.22 191.25) = 39.561% kept HD21 ASN 28 - QD1 LEU 63 4.762% * 16.4358% (0.92 2.14 2.83) = 16.436% kept HD21 ASN 28 - QD1 LEU 73 4.762% * 10.3724% (0.92 1.35 0.23) = 10.372% kept HN LEU 63 - QD1 LEU 73 4.762% * 9.2169% (0.76 1.45 7.19) = 9.217% kept HZ2 TRP 87 - QD1 LEU 63 4.762% * 8.0054% (0.76 1.26 1.06) = 8.005% kept HZ2 TRP 87 - QD1 LEU 73 4.762% * 3.4066% (0.76 0.54 0.10) = 3.407% kept QE PHE 60 - QD1 LEU 73 4.762% * 3.2286% (0.20 1.96 0.92) = 3.229% kept HN ILE 56 - QD1 LEU 73 4.762% * 3.1562% (0.65 0.59 0.34) = 3.156% kept HN ILE 56 - QD1 LEU 63 4.762% * 2.7011% (0.65 0.50 0.02) = 2.701% kept QE PHE 60 - QD1 LEU 63 4.762% * 2.0660% (0.20 1.25 3.72) = 2.066% kept HD21 ASN 28 - QD1 LEU 104 4.762% * 1.5456% (0.23 0.82 0.46) = 1.546% kept HN LYS+ 111 - QD1 LEU 73 4.762% * 0.0463% (0.28 0.02 0.15) = 0.046% HN LYS+ 111 - QD1 LEU 63 4.762% * 0.0463% (0.28 0.02 0.02) = 0.046% HN ALA 84 - QD1 LEU 73 4.762% * 0.0463% (0.28 0.02 0.02) = 0.046% HN ALA 84 - QD1 LEU 63 4.762% * 0.0463% (0.28 0.02 0.11) = 0.046% HZ2 TRP 87 - QD1 LEU 104 4.762% * 0.0311% (0.19 0.02 0.02) = 0.031% HN LEU 63 - QD1 LEU 104 4.762% * 0.0311% (0.19 0.02 0.25) = 0.031% HN ILE 56 - QD1 LEU 104 4.762% * 0.0264% (0.16 0.02 0.02) = 0.026% HN LYS+ 111 - QD1 LEU 104 4.762% * 0.0113% (0.07 0.02 0.02) = 0.011% HN ALA 84 - QD1 LEU 104 4.762% * 0.0113% (0.07 0.02 0.02) = 0.011% QE PHE 60 - QD1 LEU 104 4.762% * 0.0081% (0.05 0.02 0.02) = 0.008% Peak 2782 (6.47, 2.84, 53.98 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.02, residual support = 19.4: O HN ALA 64 - HA ALA 64 100.000% *100.0000% (0.97 10.0 4.02 19.44) = 100.000% kept Peak 2783 (6.70, 2.84, 53.98 ppm): 3 chemical-shift based assignments, quality = 0.748, support = 3.07, residual support = 40.6: T QD PHE 72 - HA ALA 64 33.333% * 60.4788% (0.87 10.00 3.06 40.65) = 60.479% kept T HZ PHE 72 - HA ALA 64 33.333% * 39.4733% (0.57 10.00 3.08 40.65) = 39.473% kept QE PHE 45 - HA ALA 64 33.333% * 0.0479% (0.69 1.00 0.02 0.02) = 0.048% Peak 2785 (7.34, 2.84, 53.98 ppm): 7 chemical-shift based assignments, quality = 0.868, support = 0.768, residual support = 1.21: HN LEU 67 - HA ALA 64 14.286% * 36.5002% (0.87 1.07 1.20) = 36.500% kept QE PHE 95 - HA ALA 64 14.286% * 33.4534% (0.98 0.86 2.29) = 33.453% kept HN THR 23 - HA ALA 64 14.286% * 13.5222% (0.99 0.35 0.02) = 13.522% kept HD1 TRP 49 - HA ALA 64 14.286% * 7.6735% (0.53 0.37 0.02) = 7.674% kept HE3 TRP 27 - HA ALA 64 14.286% * 5.0806% (0.57 0.23 0.02) = 5.081% kept QD PHE 55 - HA ALA 64 14.286% * 2.2681% (0.65 0.09 0.02) = 2.268% kept HD2 HIS 22 - HA ALA 64 14.286% * 1.5020% (0.38 0.10 0.02) = 1.502% kept Peak 2786 (0.76, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.618, support = 2.16, residual support = 3.72: QG2 VAL 18 - QB ALA 64 11.111% * 33.4124% (0.84 1.78 6.41) = 33.412% kept QD2 LEU 73 - QB ALA 64 11.111% * 32.8143% (0.38 3.89 4.67) = 32.814% kept QG2 THR 46 - QB ALA 64 11.111% * 18.3433% (0.73 1.12 0.24) = 18.343% kept QD1 ILE 19 - QB ALA 64 11.111% * 6.9083% (0.38 0.82 0.02) = 6.908% kept QD1 ILE 56 - QB ALA 64 11.111% * 2.9493% (0.18 0.75 0.02) = 2.949% kept QG1 VAL 41 - QB ALA 64 11.111% * 2.6265% (0.99 0.12 0.02) = 2.627% kept QG1 VAL 43 - QB ALA 64 11.111% * 2.5975% (0.98 0.12 0.02) = 2.598% kept HG LEU 31 - QB ALA 64 11.111% * 0.2363% (0.53 0.02 0.02) = 0.236% QD2 LEU 104 - QB ALA 64 11.111% * 0.1120% (0.25 0.02 0.02) = 0.112% Peak 2787 (1.44, 0.40, 18.57 ppm): 13 chemical-shift based assignments, quality = 0.885, support = 2.23, residual support = 4.43: HG LEU 73 - QB ALA 64 7.692% * 36.7601% (0.87 3.48 4.67) = 36.760% kept QG LYS+ 66 - QB ALA 64 7.692% * 24.6072% (0.98 2.06 7.35) = 24.607% kept HB3 LEU 67 - QB ALA 64 7.692% * 16.1477% (0.99 1.34 1.20) = 16.148% kept QB ALA 61 - QB ALA 64 7.692% * 13.3584% (0.92 1.19 5.03) = 13.358% kept HG12 ILE 19 - QB ALA 64 7.692% * 5.0440% (0.65 0.64 0.02) = 5.044% kept HG LEU 67 - QB ALA 64 7.692% * 3.2533% (0.28 0.96 1.20) = 3.253% kept HG2 LYS+ 102 - QB ALA 64 7.692% * 0.1859% (0.76 0.02 0.02) = 0.186% HG LEU 80 - QB ALA 64 7.692% * 0.1859% (0.76 0.02 0.02) = 0.186% QB ALA 110 - QB ALA 64 7.692% * 0.1767% (0.73 0.02 0.02) = 0.177% HB3 LEU 115 - QB ALA 64 7.692% * 0.0913% (0.38 0.02 0.02) = 0.091% HG LEU 40 - QB ALA 64 7.692% * 0.0913% (0.38 0.02 0.02) = 0.091% HB2 LEU 80 - QB ALA 64 7.692% * 0.0607% (0.25 0.02 0.02) = 0.061% HD3 LYS+ 121 - QB ALA 64 7.692% * 0.0375% (0.15 0.02 0.02) = 0.038% Peak 2788 (1.44, 2.84, 53.98 ppm): 13 chemical-shift based assignments, quality = 0.898, support = 1.53, residual support = 4.2: QG LYS+ 66 - HA ALA 64 7.692% * 30.4823% (0.98 1.78 7.35) = 30.482% kept HB3 LEU 67 - HA ALA 64 7.692% * 29.2354% (0.99 1.69 1.20) = 29.235% kept HG LEU 73 - HA ALA 64 7.692% * 24.3634% (0.87 1.61 4.67) = 24.363% kept QB ALA 61 - HA ALA 64 7.692% * 8.1836% (0.92 0.51 5.03) = 8.184% kept HG LEU 67 - HA ALA 64 7.692% * 5.3238% (0.28 1.10 1.20) = 5.324% kept HG12 ILE 19 - HA ALA 64 7.692% * 1.2200% (0.65 0.11 0.02) = 1.220% kept HG2 LYS+ 102 - HA ALA 64 7.692% * 0.2671% (0.76 0.02 0.02) = 0.267% HG LEU 80 - HA ALA 64 7.692% * 0.2671% (0.76 0.02 0.02) = 0.267% QB ALA 110 - HA ALA 64 7.692% * 0.2538% (0.73 0.02 0.02) = 0.254% HG LEU 40 - HA ALA 64 7.692% * 0.1312% (0.38 0.02 0.02) = 0.131% HB3 LEU 115 - HA ALA 64 7.692% * 0.1312% (0.38 0.02 0.02) = 0.131% HB2 LEU 80 - HA ALA 64 7.692% * 0.0872% (0.25 0.02 0.02) = 0.087% HD3 LYS+ 121 - HA ALA 64 7.692% * 0.0539% (0.15 0.02 0.02) = 0.054% Peak 2789 (2.28, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.759, support = 3.42, residual support = 40.4: T HB3 PHE 72 - QB ALA 64 11.111% * 99.3598% (0.76 10.00 3.44 40.65) = 99.360% kept QG GLU- 15 - QB ALA 64 11.111% * 0.1230% (0.95 1.00 0.02 0.02) = 0.123% QB MET 11 - QB ALA 64 11.111% * 0.1166% (0.90 1.00 0.02 0.02) = 0.117% HB2 ASP- 44 - QB ALA 64 11.111% * 0.1128% (0.87 1.00 0.02 0.02) = 0.113% QG GLU- 14 - QB ALA 64 11.111% * 0.1086% (0.84 1.00 0.02 0.02) = 0.109% QG GLN 90 - QB ALA 64 11.111% * 0.0893% (0.69 1.00 0.02 0.02) = 0.089% HG12 ILE 119 - QB ALA 64 11.111% * 0.0443% (0.34 1.00 0.02 0.02) = 0.044% HG2 MET 92 - QB ALA 64 11.111% * 0.0228% (0.18 1.00 0.02 0.02) = 0.023% HG3 GLU- 36 - QB ALA 64 11.111% * 0.0228% (0.18 1.00 0.02 0.02) = 0.023% Peak 2790 (3.74, 0.40, 18.57 ppm): 5 chemical-shift based assignments, quality = 0.982, support = 2.18, residual support = 4.75: T HA ALA 61 - QB ALA 64 20.000% * 94.0144% (1.00 10.00 2.26 5.03) = 94.014% kept HD2 PRO 68 - QB ALA 64 20.000% * 3.6967% (0.92 1.00 0.85 0.36) = 3.697% kept HD3 PRO 58 - QB ALA 64 20.000% * 2.0590% (0.49 1.00 0.90 0.11) = 2.059% kept HA VAL 24 - QB ALA 64 20.000% * 0.2063% (0.20 1.00 0.22 0.02) = 0.206% HA VAL 75 - QB ALA 64 20.000% * 0.0235% (0.25 1.00 0.02 0.02) = 0.023% Peak 2791 (3.99, 0.40, 18.57 ppm): 10 chemical-shift based assignments, quality = 0.86, support = 2.2, residual support = 5.51: HA VAL 18 - QB ALA 64 10.000% * 85.9588% (0.90 2.54 6.41) = 85.959% kept HA SER 48 - QB ALA 64 10.000% * 6.7137% (0.95 0.19 0.02) = 6.714% kept HA LYS+ 33 - QB ALA 64 10.000% * 2.6737% (0.73 0.10 0.02) = 2.674% kept HA GLN 116 - QB ALA 64 10.000% * 1.4572% (0.41 0.09 0.02) = 1.457% kept HB2 SER 82 - QB ALA 64 10.000% * 0.7130% (0.95 0.02 0.02) = 0.713% HA GLU- 29 - QB ALA 64 10.000% * 0.6538% (0.87 0.02 0.02) = 0.654% HA ALA 88 - QB ALA 64 10.000% * 0.5760% (0.76 0.02 0.02) = 0.576% HA GLN 32 - QB ALA 64 10.000% * 0.5473% (0.73 0.02 0.02) = 0.547% HD2 PRO 52 - QB ALA 64 10.000% * 0.3965% (0.53 0.02 0.02) = 0.397% HA VAL 70 - QB ALA 64 10.000% * 0.3099% (0.41 0.02 0.02) = 0.310% Peak 2792 (4.44, 0.40, 18.57 ppm): 7 chemical-shift based assignments, quality = 0.504, support = 0.976, residual support = 1.47: T HA GLN 17 - QB ALA 64 14.286% * 90.3962% (0.49 10.00 1.06 1.61) = 90.396% kept T HA VAL 42 - QB ALA 64 14.286% * 3.4294% (0.98 10.00 0.02 0.02) = 3.429% kept HA THR 46 - QB ALA 64 14.286% * 3.2991% (0.41 1.00 0.46 0.24) = 3.299% kept T HA PHE 55 - QB ALA 64 14.286% * 2.4033% (0.69 10.00 0.02 0.02) = 2.403% kept HA GLN 90 - QB ALA 64 14.286% * 0.1703% (0.49 1.00 0.02 0.02) = 0.170% HA SER 37 - QB ALA 64 14.286% * 0.1703% (0.49 1.00 0.02 0.02) = 0.170% HA ALA 110 - QB ALA 64 14.286% * 0.1313% (0.38 1.00 0.02 0.02) = 0.131% Peak 2793 (8.27, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.994, support = 2.16, residual support = 6.38: HN VAL 18 - QB ALA 64 33.333% * 99.5835% (1.00 2.17 6.41) = 99.584% kept HN SER 13 - QB ALA 64 33.333% * 0.2555% (0.28 0.02 0.02) = 0.256% HN GLU- 29 - QB ALA 64 33.333% * 0.1609% (0.18 0.02 0.02) = 0.161% Peak 2795 (6.70, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.823, support = 5.61, residual support = 40.6: T QD PHE 72 - QB ALA 64 33.333% * 85.3076% (0.87 10.00 5.68 40.65) = 85.308% kept HZ PHE 72 - QB ALA 64 33.333% * 14.6249% (0.57 1.00 5.25 40.65) = 14.625% kept QE PHE 45 - QB ALA 64 33.333% * 0.0676% (0.69 1.00 0.02 0.02) = 0.068% Peak 2796 (6.48, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 4.02, residual support = 19.4: O HN ALA 64 - QB ALA 64 100.000% *100.0000% (0.57 10.0 4.02 19.44) = 100.000% kept Peak 2797 (6.92, 3.96, 58.29 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 5.47, residual support = 116.4: O HN LYS+ 65 - HA LYS+ 65 50.000% * 99.9887% (0.71 10.0 5.47 116.45) = 99.989% kept HN LYS+ 65 - HA LYS+ 121 50.000% * 0.0113% (0.08 1.0 0.02 0.02) = 0.011% Peak 2798 (8.65, 3.96, 58.29 ppm): 6 chemical-shift based assignments, quality = 0.634, support = 0.0282, residual support = 0.02: HN GLY 16 - HA LYS+ 65 16.667% * 31.5789% (0.87 0.02 0.02) = 31.579% kept HN SER 117 - HA LYS+ 65 16.667% * 25.5121% (0.71 0.02 0.02) = 25.512% kept HN SER 82 - HA LYS+ 65 16.667% * 24.2410% (0.67 0.02 0.02) = 24.241% kept HN SER 117 - HA LYS+ 121 16.667% * 12.3687% (0.08 0.09 0.02) = 12.369% kept HN GLY 16 - HA LYS+ 121 16.667% * 3.5637% (0.10 0.02 0.02) = 3.564% kept HN SER 82 - HA LYS+ 121 16.667% * 2.7356% (0.08 0.02 0.02) = 2.736% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2799 (6.93, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 4.63, residual support = 25.2: HN LYS+ 65 - QB ALA 64 100.000% *100.0000% (0.31 4.63 25.24) = 100.000% kept Peak 2800 (6.97, 2.84, 53.98 ppm): 2 chemical-shift based assignments, quality = 0.666, support = 3.62, residual support = 37.1: QE PHE 72 - HA ALA 64 50.000% * 91.2574% (0.65 3.94 40.65) = 91.257% kept HD22 ASN 28 - HA ALA 64 50.000% * 8.7426% (0.87 0.28 0.02) = 8.743% kept Peak 2801 (4.21, 1.80, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.735, support = 1.22, residual support = 1.86: HA ASP- 62 - QB LYS+ 65 20.000% * 73.2460% (0.80 1.47 2.43) = 73.246% kept HB THR 26 - QB LYS+ 65 20.000% * 22.1116% (0.57 0.63 0.33) = 22.112% kept HA SER 82 - QB LYS+ 65 20.000% * 3.2966% (0.65 0.08 0.02) = 3.297% kept HA GLU- 25 - QB LYS+ 65 20.000% * 1.0690% (0.15 0.11 0.02) = 1.069% kept HA SER 117 - QB LYS+ 65 20.000% * 0.2767% (0.22 0.02 0.02) = 0.277% Peak 2802 (6.92, 1.80, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 6.16, residual support = 116.5: O HN LYS+ 65 - QB LYS+ 65 100.000% *100.0000% (0.76 10.0 6.16 116.45) = 100.000% kept Peak 2803 (7.29, 1.80, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.649, support = 4.04, residual support = 22.1: HN LYS+ 66 - QB LYS+ 65 25.000% * 67.2526% (0.53 5.65 32.74) = 67.253% kept QD PHE 60 - QB LYS+ 65 25.000% * 19.0508% (0.97 0.87 0.50) = 19.051% kept HN LYS+ 81 - QB LYS+ 65 25.000% * 11.3925% (0.95 0.53 0.02) = 11.392% kept QE PHE 59 - QB LYS+ 65 25.000% * 2.3042% (0.14 0.75 0.12) = 2.304% kept Peak 2804 (6.93, 1.50, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 4.88, residual support = 116.5: HN LYS+ 65 - HG2 LYS+ 65 100.000% *100.0000% (0.31 4.88 116.45) = 100.000% kept Peak 2805 (3.97, 1.38, 25.13 ppm): 44 chemical-shift based assignments, quality = 0.734, support = 3.98, residual support = 67.9: O T HA LYS+ 65 - HG3 LYS+ 65 2.273% * 52.0695% (0.87 10.0 10.00 4.82 116.45) = 52.070% kept T HA GLN 32 - HG3 LYS+ 33 2.273% * 35.6071% (0.59 1.0 10.00 4.02 20.15) = 35.607% kept T HA LYS+ 65 - HG3 LYS+ 33 2.273% * 9.4939% (0.75 1.0 10.00 0.42 0.95) = 9.494% kept T HA LYS+ 65 - HG3 LYS+ 102 2.273% * 0.4237% (0.71 1.0 10.00 0.02 0.02) = 0.424% T HA GLN 32 - HG3 LYS+ 65 2.273% * 0.4123% (0.69 1.0 10.00 0.02 0.02) = 0.412% T HA GLN 32 - HG3 LYS+ 102 2.273% * 0.3356% (0.56 1.0 10.00 0.02 0.02) = 0.336% T HD2 PRO 52 - HG3 LYS+ 106 2.273% * 0.2185% (0.36 1.0 10.00 0.02 0.02) = 0.219% T HA LYS+ 65 - HG3 LYS+ 106 2.273% * 0.2185% (0.36 1.0 10.00 0.02 0.02) = 0.219% T HA GLN 32 - HG3 LYS+ 106 2.273% * 0.1731% (0.29 1.0 10.00 0.02 0.02) = 0.173% T HA LYS+ 121 - HG3 LYS+ 65 2.273% * 0.0812% (0.14 1.0 10.00 0.02 0.02) = 0.081% T HA LYS+ 121 - HG3 LYS+ 33 2.273% * 0.0702% (0.12 1.0 10.00 0.02 0.02) = 0.070% T HA LYS+ 121 - HG3 LYS+ 102 2.273% * 0.0661% (0.11 1.0 10.00 0.02 0.02) = 0.066% HD2 PRO 52 - HG3 LYS+ 65 2.273% * 0.0521% (0.87 1.0 1.00 0.02 0.02) = 0.052% QB SER 85 - HG3 LYS+ 65 2.273% * 0.0481% (0.80 1.0 1.00 0.02 0.02) = 0.048% HA2 GLY 16 - HG3 LYS+ 65 2.273% * 0.0481% (0.80 1.0 1.00 0.02 0.02) = 0.048% HD2 PRO 52 - HG3 LYS+ 33 2.273% * 0.0450% (0.75 1.0 1.00 0.02 0.02) = 0.045% HD2 PRO 52 - HG3 LYS+ 102 2.273% * 0.0424% (0.71 1.0 1.00 0.02 0.02) = 0.042% QB SER 85 - HG3 LYS+ 33 2.273% * 0.0415% (0.69 1.0 1.00 0.02 0.02) = 0.042% HA2 GLY 16 - HG3 LYS+ 33 2.273% * 0.0415% (0.69 1.0 1.00 0.02 0.02) = 0.042% QB SER 85 - HG3 LYS+ 102 2.273% * 0.0391% (0.65 1.0 1.00 0.02 0.02) = 0.039% HA2 GLY 16 - HG3 LYS+ 102 2.273% * 0.0391% (0.65 1.0 1.00 0.02 0.02) = 0.039% HA ALA 88 - HG3 LYS+ 65 2.273% * 0.0388% (0.65 1.0 1.00 0.02 0.02) = 0.039% T HA LYS+ 121 - HG3 LYS+ 106 2.273% * 0.0341% (0.06 1.0 10.00 0.02 0.02) = 0.034% HA ALA 88 - HG3 LYS+ 33 2.273% * 0.0335% (0.56 1.0 1.00 0.02 0.02) = 0.034% HA ALA 88 - HG3 LYS+ 102 2.273% * 0.0316% (0.53 1.0 1.00 0.02 0.02) = 0.032% HA ALA 120 - HG3 LYS+ 65 2.273% * 0.0269% (0.45 1.0 1.00 0.02 0.02) = 0.027% HA SER 48 - HG3 LYS+ 65 2.273% * 0.0247% (0.41 1.0 1.00 0.02 0.02) = 0.025% HA ALA 120 - HG3 LYS+ 33 2.273% * 0.0232% (0.39 1.0 1.00 0.02 0.02) = 0.023% HA ALA 120 - HG3 LYS+ 102 2.273% * 0.0219% (0.36 1.0 1.00 0.02 0.02) = 0.022% HA SER 48 - HG3 LYS+ 33 2.273% * 0.0213% (0.36 1.0 1.00 0.02 0.02) = 0.021% HA2 GLY 16 - HG3 LYS+ 106 2.273% * 0.0202% (0.34 1.0 1.00 0.02 0.02) = 0.020% QB SER 85 - HG3 LYS+ 106 2.273% * 0.0202% (0.34 1.0 1.00 0.02 0.02) = 0.020% HA SER 48 - HG3 LYS+ 102 2.273% * 0.0201% (0.33 1.0 1.00 0.02 0.02) = 0.020% HA ALA 88 - HG3 LYS+ 106 2.273% * 0.0163% (0.27 1.0 1.00 0.02 0.02) = 0.016% QB SER 48 - HG3 LYS+ 65 2.273% * 0.0150% (0.25 1.0 1.00 0.02 0.02) = 0.015% QB SER 48 - HG3 LYS+ 33 2.273% * 0.0129% (0.22 1.0 1.00 0.02 0.02) = 0.013% QB SER 48 - HG3 LYS+ 102 2.273% * 0.0122% (0.20 1.0 1.00 0.02 0.02) = 0.012% HA ALA 120 - HG3 LYS+ 106 2.273% * 0.0113% (0.19 1.0 1.00 0.02 0.02) = 0.011% HB THR 94 - HG3 LYS+ 65 2.273% * 0.0105% (0.18 1.0 1.00 0.02 0.02) = 0.011% HA SER 48 - HG3 LYS+ 106 2.273% * 0.0104% (0.17 1.0 1.00 0.02 0.02) = 0.010% HB THR 94 - HG3 LYS+ 33 2.273% * 0.0091% (0.15 1.0 1.00 0.02 0.02) = 0.009% HB THR 94 - HG3 LYS+ 102 2.273% * 0.0086% (0.14 1.0 1.00 0.02 0.02) = 0.009% QB SER 48 - HG3 LYS+ 106 2.273% * 0.0063% (0.10 1.0 1.00 0.02 0.02) = 0.006% HB THR 94 - HG3 LYS+ 106 2.273% * 0.0044% (0.07 1.0 1.00 0.02 0.41) = 0.004% Peak 2806 (7.81, 1.38, 25.13 ppm): 12 chemical-shift based assignments, quality = 0.414, support = 1.86, residual support = 16.6: HN ASP- 105 - HG3 LYS+ 106 8.333% * 69.1001% (0.34 2.60 23.99) = 69.100% kept HN ASP- 105 - HG3 LYS+ 33 8.333% * 15.9900% (0.69 0.29 0.02) = 15.990% kept HN ASP- 105 - HG3 LYS+ 102 8.333% * 9.3692% (0.65 0.18 0.02) = 9.369% kept HN ASP- 105 - HG3 LYS+ 65 8.333% * 1.2669% (0.80 0.02 0.02) = 1.267% kept HN PHE 55 - HG3 LYS+ 33 8.333% * 0.9544% (0.13 0.09 0.02) = 0.954% HN ALA 88 - HG3 LYS+ 65 8.333% * 0.8957% (0.57 0.02 0.02) = 0.896% HN ALA 88 - HG3 LYS+ 33 8.333% * 0.7735% (0.49 0.02 0.02) = 0.774% HN ALA 88 - HG3 LYS+ 102 8.333% * 0.7289% (0.46 0.02 0.02) = 0.729% HN ALA 88 - HG3 LYS+ 106 8.333% * 0.3759% (0.24 0.02 0.02) = 0.376% HN PHE 55 - HG3 LYS+ 65 8.333% * 0.2441% (0.15 0.02 0.02) = 0.244% HN PHE 55 - HG3 LYS+ 102 8.333% * 0.1987% (0.13 0.02 0.02) = 0.199% HN PHE 55 - HG3 LYS+ 106 8.333% * 0.1025% (0.06 0.02 0.02) = 0.102% Peak 2807 (7.29, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 0.601, support = 4.5, residual support = 77.2: O HN LYS+ 66 - HA LYS+ 66 25.000% * 82.5870% (0.53 10.0 5.20 93.36) = 82.587% kept HN LYS+ 81 - HA LYS+ 66 25.000% * 8.8278% (0.95 1.0 1.19 0.37) = 8.828% kept QD PHE 60 - HA LYS+ 66 25.000% * 8.5640% (0.97 1.0 1.13 0.38) = 8.564% kept QE PHE 59 - HA LYS+ 66 25.000% * 0.0212% (0.14 1.0 0.02 0.02) = 0.021% Peak 2808 (7.29, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 0.597, support = 4.3, residual support = 78.0: O HN LYS+ 66 - QB LYS+ 66 25.000% * 83.5118% (0.53 10.0 4.94 93.36) = 83.512% kept HN LYS+ 81 - QB LYS+ 66 25.000% * 8.3956% (0.95 1.0 1.12 0.37) = 8.396% kept QD PHE 60 - QB LYS+ 66 25.000% * 8.0711% (0.97 1.0 1.05 0.38) = 8.071% kept QE PHE 59 - QB LYS+ 66 25.000% * 0.0215% (0.14 1.0 0.02 0.02) = 0.021% Peak 2809 (7.29, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 0.636, support = 3.17, residual support = 58.0: HN LYS+ 66 - QG LYS+ 66 12.500% * 61.4853% (0.53 4.65 93.36) = 61.485% kept HN LYS+ 81 - QG LYS+ 66 12.500% * 17.5042% (0.95 0.74 0.37) = 17.504% kept QD PHE 60 - QG LYS+ 66 12.500% * 14.9903% (0.97 0.62 0.38) = 14.990% kept HN LYS+ 66 - HG LEU 67 12.500% * 2.7334% (0.04 2.68 16.05) = 2.733% kept HN LYS+ 81 - HG LEU 67 12.500% * 1.9475% (0.07 1.06 0.64) = 1.948% kept QE PHE 59 - QG LYS+ 66 12.500% * 0.9168% (0.14 0.27 0.02) = 0.917% QD PHE 60 - HG LEU 67 12.500% * 0.4173% (0.07 0.22 0.02) = 0.417% QE PHE 59 - HG LEU 67 12.500% * 0.0052% (0.01 0.02 0.02) = 0.005% Peak 2810 (7.29, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 0.662, support = 3.22, residual support = 59.0: HN LYS+ 66 - QD LYS+ 66 12.500% * 63.0954% (0.53 4.70 93.36) = 63.095% kept HN LYS+ 81 - QD LYS+ 66 12.500% * 17.8378% (0.95 0.74 0.37) = 17.838% kept QD PHE 60 - QD LYS+ 66 12.500% * 16.5423% (0.97 0.67 0.38) = 16.542% kept QD PHE 60 - HD2 LYS+ 121 12.500% * 1.5557% (0.12 0.51 0.64) = 1.556% kept QE PHE 59 - QD LYS+ 66 12.500% * 0.8669% (0.14 0.25 0.02) = 0.867% HN LYS+ 81 - HD2 LYS+ 121 12.500% * 0.0600% (0.12 0.02 0.02) = 0.060% HN LYS+ 66 - HD2 LYS+ 121 12.500% * 0.0334% (0.07 0.02 0.02) = 0.033% QE PHE 59 - HD2 LYS+ 121 12.500% * 0.0086% (0.02 0.02 0.02) = 0.009% Peak 2811 (1.45, 1.98, 42.52 ppm): 13 chemical-shift based assignments, quality = 0.506, support = 4.06, residual support = 45.8: O HG LEU 67 - HB2 LEU 67 7.692% * 46.2354% (0.53 10.0 1.00 4.62 50.64) = 46.235% kept O T HB3 LEU 67 - HB2 LEU 67 7.692% * 41.1898% (0.47 10.0 10.00 3.80 50.64) = 41.190% kept QG LYS+ 66 - HB2 LEU 67 7.692% * 9.6616% (0.61 1.0 1.00 3.63 16.05) = 9.662% kept HG LEU 73 - HB2 LEU 67 7.692% * 1.5088% (0.70 1.0 1.00 0.49 0.02) = 1.509% kept T HB3 LEU 115 - HB2 LEU 67 7.692% * 0.5318% (0.61 1.0 10.00 0.02 0.02) = 0.532% T HG LEU 40 - HB2 LEU 67 7.692% * 0.5318% (0.61 1.0 10.00 0.02 0.02) = 0.532% T HG LEU 115 - HB2 LEU 67 7.692% * 0.1770% (0.20 1.0 10.00 0.02 0.02) = 0.177% HG2 LYS+ 102 - HB2 LEU 67 7.692% * 0.0635% (0.72 1.0 1.00 0.02 0.02) = 0.064% QB ALA 61 - HB2 LEU 67 7.692% * 0.0310% (0.35 1.0 1.00 0.02 0.02) = 0.031% HG LEU 80 - HB2 LEU 67 7.692% * 0.0197% (0.22 1.0 1.00 0.02 0.02) = 0.020% QB ALA 120 - HB2 LEU 67 7.692% * 0.0177% (0.20 1.0 1.00 0.02 0.02) = 0.018% QB ALA 110 - HB2 LEU 67 7.692% * 0.0177% (0.20 1.0 1.00 0.02 0.02) = 0.018% HG12 ILE 19 - HB2 LEU 67 7.692% * 0.0142% (0.16 1.0 1.00 0.02 0.02) = 0.014% Peak 2812 (0.99, 1.98, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 3.18, residual support = 49.6: O T QD1 LEU 67 - HB2 LEU 67 14.286% * 97.9709% (0.70 10.0 10.00 3.25 50.64) = 97.971% kept T QD2 LEU 40 - HB2 LEU 67 14.286% * 0.9951% (0.71 1.0 10.00 0.02 0.02) = 0.995% QD2 LEU 71 - HB2 LEU 67 14.286% * 0.7694% (0.22 1.0 1.00 0.49 0.02) = 0.769% QG2 ILE 103 - HB2 LEU 67 14.286% * 0.0910% (0.65 1.0 1.00 0.02 0.02) = 0.091% HG3 LYS+ 74 - HB2 LEU 67 14.286% * 0.0813% (0.58 1.0 1.00 0.02 0.02) = 0.081% HB VAL 75 - HB2 LEU 67 14.286% * 0.0697% (0.50 1.0 1.00 0.02 0.02) = 0.070% QD1 ILE 103 - HB2 LEU 67 14.286% * 0.0226% (0.16 1.0 1.00 0.02 0.02) = 0.023% Peak 2813 (5.01, 0.92, 24.07 ppm): 2 chemical-shift based assignments, quality = 0.632, support = 2.14, residual support = 35.3: HA LEU 67 - QD2 LEU 67 50.000% * 69.0965% (0.53 2.76 50.64) = 69.097% kept HA ASP- 76 - QD2 LEU 67 50.000% * 30.9035% (0.87 0.75 1.10) = 30.903% kept Peak 2814 (1.47, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 2.46, residual support = 45.9: O HG LEU 67 - QD1 LEU 67 10.000% * 90.6290% (0.73 10.0 1.00 2.70 50.64) = 90.629% kept T HG LEU 40 - QD1 LEU 67 10.000% * 4.8107% (0.61 1.0 10.00 0.13 0.02) = 4.811% kept HB3 LEU 40 - QD1 LEU 67 10.000% * 1.3663% (0.92 1.0 1.00 0.24 0.02) = 1.366% kept T HG LEU 115 - QD1 LEU 67 10.000% * 1.2481% (1.00 1.0 10.00 0.02 0.02) = 1.248% kept QB ALA 120 - QD1 LEU 67 10.000% * 1.2184% (1.00 1.0 1.00 0.20 0.02) = 1.218% kept T HB2 LYS+ 74 - QD1 LEU 67 10.000% * 0.3852% (0.31 1.0 10.00 0.02 0.02) = 0.385% T HG LEU 73 - QD1 LEU 67 10.000% * 0.2186% (0.18 1.0 10.00 0.02 0.02) = 0.219% HB3 LEU 115 - QD1 LEU 67 10.000% * 0.0757% (0.61 1.0 1.00 0.02 0.02) = 0.076% HG2 LYS+ 102 - QD1 LEU 67 10.000% * 0.0311% (0.25 1.0 1.00 0.02 0.02) = 0.031% QG2 THR 26 - QD1 LEU 67 10.000% * 0.0169% (0.14 1.0 1.00 0.02 0.02) = 0.017% Peak 2815 (1.99, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.424, support = 2.9, residual support = 43.4: O T HB2 LEU 67 - QD1 LEU 67 10.000% * 79.5058% (0.31 10.0 10.00 3.25 50.64) = 79.506% kept HG2 PRO 68 - QD1 LEU 67 10.000% * 19.3844% (0.92 1.0 1.00 1.63 16.44) = 19.384% kept HB ILE 19 - QD1 LEU 67 10.000% * 0.2234% (0.87 1.0 1.00 0.02 0.02) = 0.223% QB GLU- 114 - QD1 LEU 67 10.000% * 0.2063% (0.80 1.0 1.00 0.02 0.02) = 0.206% HG3 PRO 58 - QD1 LEU 67 10.000% * 0.1871% (0.73 1.0 1.00 0.02 0.02) = 0.187% HB2 LEU 115 - QD1 LEU 67 10.000% * 0.1769% (0.69 1.0 1.00 0.02 0.02) = 0.177% HB3 GLU- 25 - QD1 LEU 67 10.000% * 0.1155% (0.45 1.0 1.00 0.02 0.02) = 0.115% QB GLU- 15 - QD1 LEU 67 10.000% * 0.0716% (0.28 1.0 1.00 0.02 0.02) = 0.072% HB2 GLN 17 - QD1 LEU 67 10.000% * 0.0716% (0.28 1.0 1.00 0.02 0.02) = 0.072% HB2 LYS+ 111 - QD1 LEU 67 10.000% * 0.0573% (0.22 1.0 1.00 0.02 0.02) = 0.057% Peak 2816 (0.93, 1.46, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.861, support = 2.77, residual support = 50.3: O QD2 LEU 67 - HG LEU 67 16.667% * 99.2738% (0.87 10.0 1.00 2.79 50.64) = 99.274% kept T QD1 LEU 40 - HG LEU 67 16.667% * 0.6942% (0.61 1.0 10.00 0.02 0.02) = 0.694% QG2 ILE 119 - HG LEU 67 16.667% * 0.0177% (0.15 1.0 1.00 0.02 0.02) = 0.018% QD2 LEU 67 - QG LYS+ 66 16.667% * 0.0076% (0.07 1.0 1.00 0.02 16.05) = 0.008% QD1 LEU 40 - QG LYS+ 66 16.667% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.005% QG2 ILE 119 - QG LYS+ 66 16.667% * 0.0014% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 2817 (0.63, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.772, support = 0.02, residual support = 0.02: QG2 ILE 89 - QD1 LEU 67 33.333% * 52.9912% (0.98 0.02 0.02) = 52.991% kept QG1 VAL 83 - QD1 LEU 67 33.333% * 34.9728% (0.65 0.02 0.02) = 34.973% kept QD1 LEU 104 - QD1 LEU 67 33.333% * 12.0360% (0.22 0.02 0.02) = 12.036% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2818 (6.71, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.811, support = 2.67, residual support = 13.8: T HZ PHE 72 - QD1 LEU 67 33.333% * 72.2183% (0.97 10.00 3.01 13.78) = 72.218% kept T QD PHE 72 - QD1 LEU 67 33.333% * 27.7631% (0.41 10.00 1.80 13.78) = 27.763% kept QE PHE 45 - QD1 LEU 67 33.333% * 0.0187% (0.25 1.00 0.02 0.02) = 0.019% Peak 2819 (7.00, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.803, support = 3.06, residual support = 11.8: QE PHE 72 - QD1 LEU 67 33.333% * 85.4793% (0.80 3.51 13.78) = 85.479% kept HN ALA 47 - QD1 LEU 67 33.333% * 12.4871% (0.90 0.46 0.02) = 12.487% kept QD PHE 95 - QD1 LEU 67 33.333% * 2.0336% (0.31 0.22 0.02) = 2.034% kept Peak 2820 (4.10, 1.46, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.705, support = 0.485, residual support = 0.186: T HA ARG+ 54 - HG LEU 67 8.333% * 75.9102% (0.73 10.00 0.49 0.12) = 75.910% kept HA LYS+ 81 - HG LEU 67 8.333% * 13.8905% (0.99 1.00 0.66 0.64) = 13.890% kept T HA LEU 115 - HG LEU 67 8.333% * 7.4684% (0.20 10.00 0.18 0.02) = 7.468% kept HA LYS+ 81 - QG LYS+ 66 8.333% * 1.2466% (0.08 1.00 0.76 0.37) = 1.247% kept HA ARG+ 54 - QG LYS+ 66 8.333% * 0.4432% (0.06 1.00 0.37 0.02) = 0.443% HA GLU- 36 - HG LEU 67 8.333% * 0.4047% (0.95 1.00 0.02 0.02) = 0.405% HA ALA 124 - HG LEU 67 8.333% * 0.3574% (0.84 1.00 0.02 0.02) = 0.357% HA GLU- 36 - QG LYS+ 66 8.333% * 0.1424% (0.07 1.00 0.09 0.02) = 0.142% HA ASN 28 - HG LEU 67 8.333% * 0.0953% (0.22 1.00 0.02 0.02) = 0.095% HA ALA 124 - QG LYS+ 66 8.333% * 0.0275% (0.06 1.00 0.02 0.02) = 0.028% HA ASN 28 - QG LYS+ 66 8.333% * 0.0073% (0.02 1.00 0.02 0.02) = 0.007% HA LEU 115 - QG LYS+ 66 8.333% * 0.0065% (0.02 1.00 0.02 0.59) = 0.007% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2821 (5.02, 1.46, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.369, support = 2.7, residual support = 37.2: O HA LEU 67 - HG LEU 67 25.000% * 72.7854% (0.15 10.0 3.28 50.64) = 72.785% kept HA ASP- 76 - HG LEU 67 25.000% * 26.5623% (0.97 1.0 1.17 1.10) = 26.562% kept HA ASP- 76 - QG LYS+ 66 25.000% * 0.6466% (0.07 1.0 0.37 0.02) = 0.647% HA LEU 67 - QG LYS+ 66 25.000% * 0.0056% (0.01 1.0 0.02 16.05) = 0.006% Peak 2822 (7.31, 1.46, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.57, support = 0.772, residual support = 0.471: QD PHE 55 - HG LEU 67 8.333% * 44.4078% (0.80 0.62 0.42) = 44.408% kept HN LYS+ 81 - HG LEU 67 8.333% * 42.8906% (0.45 1.06 0.64) = 42.891% kept QD PHE 60 - HG LEU 67 8.333% * 3.5186% (0.18 0.22 0.02) = 3.519% kept QD PHE 55 - QG LYS+ 66 8.333% * 3.0805% (0.06 0.56 0.02) = 3.080% kept HN LYS+ 81 - QG LYS+ 66 8.333% * 2.2845% (0.03 0.74 0.37) = 2.284% kept HE3 TRP 27 - HG LEU 67 8.333% * 1.5607% (0.87 0.02 0.02) = 1.561% kept QD PHE 60 - QG LYS+ 66 8.333% * 0.7491% (0.01 0.62 0.38) = 0.749% QE PHE 95 - HG LEU 67 8.333% * 0.6753% (0.38 0.02 0.02) = 0.675% HN THR 23 - HG LEU 67 8.333% * 0.6137% (0.34 0.02 0.02) = 0.614% HE3 TRP 27 - QG LYS+ 66 8.333% * 0.1201% (0.07 0.02 0.02) = 0.120% QE PHE 95 - QG LYS+ 66 8.333% * 0.0520% (0.03 0.02 0.02) = 0.052% HN THR 23 - QG LYS+ 66 8.333% * 0.0472% (0.03 0.02 0.02) = 0.047% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2823 (1.99, 1.43, 42.52 ppm): 10 chemical-shift based assignments, quality = 0.421, support = 3.1, residual support = 40.9: O T HB2 LEU 67 - HB3 LEU 67 10.000% * 75.8670% (0.29 10.0 10.00 3.80 50.64) = 75.867% kept HG2 PRO 68 - HB3 LEU 67 10.000% * 15.1981% (0.87 1.0 1.00 1.34 16.44) = 15.198% kept T HB ILE 19 - HB3 LEU 67 10.000% * 8.0891% (0.82 1.0 10.00 0.08 0.02) = 8.089% kept QB GLU- 114 - HB3 LEU 67 10.000% * 0.1968% (0.76 1.0 1.00 0.02 0.02) = 0.197% HG3 PRO 58 - HB3 LEU 67 10.000% * 0.1785% (0.69 1.0 1.00 0.02 0.02) = 0.178% HB2 LEU 115 - HB3 LEU 67 10.000% * 0.1688% (0.65 1.0 1.00 0.02 0.02) = 0.169% HB3 GLU- 25 - HB3 LEU 67 10.000% * 0.1102% (0.42 1.0 1.00 0.02 0.02) = 0.110% QB GLU- 15 - HB3 LEU 67 10.000% * 0.0683% (0.26 1.0 1.00 0.02 0.02) = 0.068% HB2 GLN 17 - HB3 LEU 67 10.000% * 0.0683% (0.26 1.0 1.00 0.02 0.02) = 0.068% HB2 LYS+ 111 - HB3 LEU 67 10.000% * 0.0547% (0.21 1.0 1.00 0.02 0.02) = 0.055% Peak 2824 (5.03, 1.43, 42.52 ppm): 1 chemical-shift based assignment, quality = 0.536, support = 0.417, residual support = 1.1: HA ASP- 76 - HB3 LEU 67 100.000% *100.0000% (0.54 0.42 1.10) = 100.000% kept Peak 2825 (7.36, 1.43, 42.52 ppm): 6 chemical-shift based assignments, quality = 0.541, support = 3.87, residual support = 49.4: O HN LEU 67 - HB3 LEU 67 16.667% * 97.6191% (0.54 10.0 3.96 50.64) = 97.619% kept HD2 HIS 22 - HB3 LEU 67 16.667% * 2.0042% (0.93 1.0 0.24 0.02) = 2.004% kept HD1 TRP 49 - HB3 LEU 67 16.667% * 0.1546% (0.85 1.0 0.02 0.02) = 0.155% HD21 ASN 35 - HB3 LEU 67 16.667% * 0.1496% (0.82 1.0 0.02 0.02) = 0.150% HN THR 23 - HB3 LEU 67 16.667% * 0.0384% (0.21 1.0 0.02 0.02) = 0.038% QE PHE 95 - HB3 LEU 67 16.667% * 0.0341% (0.19 1.0 0.02 0.02) = 0.034% Peak 2826 (5.01, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.404, support = 4.56, residual support = 46.3: O HA LEU 67 - HB2 LEU 67 50.000% * 91.2245% (0.38 10.0 4.89 50.64) = 91.224% kept HA ASP- 76 - HB2 LEU 67 50.000% * 8.7755% (0.63 1.0 1.17 1.10) = 8.776% kept Peak 2827 (7.00, 1.98, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.59, support = 2.44, residual support = 11.8: QE PHE 72 - HB2 LEU 67 33.333% * 85.7223% (0.58 2.78 13.78) = 85.722% kept HN ALA 47 - HB2 LEU 67 33.333% * 14.0398% (0.65 0.41 0.02) = 14.040% kept QD PHE 95 - HB2 LEU 67 33.333% * 0.2380% (0.22 0.02 0.02) = 0.238% Peak 2828 (7.35, 1.98, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.698, support = 4.67, residual support = 50.4: O HN LEU 67 - HB2 LEU 67 12.500% * 99.6033% (0.70 10.0 4.68 50.64) = 99.603% kept HD1 TRP 49 - HB2 LEU 67 12.500% * 0.0976% (0.69 1.0 0.02 0.02) = 0.098% HD2 HIS 22 - HB2 LEU 67 12.500% * 0.0862% (0.61 1.0 0.02 0.02) = 0.086% HN THR 23 - HB2 LEU 67 12.500% * 0.0668% (0.47 1.0 0.02 0.02) = 0.067% QE PHE 95 - HB2 LEU 67 12.500% * 0.0626% (0.44 1.0 0.02 0.02) = 0.063% HD21 ASN 35 - HB2 LEU 67 12.500% * 0.0424% (0.30 1.0 0.02 0.02) = 0.042% QD PHE 55 - HB2 LEU 67 12.500% * 0.0230% (0.16 1.0 0.02 0.42) = 0.023% HE3 TRP 27 - HB2 LEU 67 12.500% * 0.0181% (0.13 1.0 0.02 0.02) = 0.018% Peak 2831 (6.72, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.67, residual support = 13.8: T HZ PHE 72 - HB2 LEU 67 50.000% * 99.9822% (0.63 10.00 2.67 13.78) = 99.982% kept HZ2 TRP 27 - HB2 LEU 67 50.000% * 0.0178% (0.11 1.00 0.02 0.02) = 0.018% Peak 2832 (3.78, 2.11, 31.99 ppm): 6 chemical-shift based assignments, quality = 0.494, support = 3.72, residual support = 54.3: O T HA VAL 24 - HB VAL 24 16.667% * 82.3820% (0.57 10.0 10.00 3.43 59.58) = 82.382% kept O HD2 PRO 68 - HB2 PRO 68 16.667% * 16.3856% (0.11 10.0 1.00 5.45 31.74) = 16.386% kept T HA VAL 24 - HB2 PRO 68 16.667% * 1.0113% (0.70 1.0 10.00 0.02 0.02) = 1.011% kept HA LYS+ 38 - HB2 PRO 68 16.667% * 0.1145% (0.79 1.0 1.00 0.02 0.02) = 0.115% HA LYS+ 38 - HB VAL 24 16.667% * 0.0933% (0.64 1.0 1.00 0.02 0.02) = 0.093% HD2 PRO 68 - HB VAL 24 16.667% * 0.0133% (0.09 1.0 1.00 0.02 0.02) = 0.013% Peak 2833 (1.11, 2.11, 31.99 ppm): 12 chemical-shift based assignments, quality = 0.625, support = 2.94, residual support = 58.4: O T QG1 VAL 24 - HB VAL 24 8.333% * 98.0584% (0.63 10.0 10.00 3.00 59.58) = 98.058% kept T QG1 VAL 24 - HB2 PRO 68 8.333% * 1.2037% (0.77 1.0 10.00 0.02 0.02) = 1.204% kept HD3 LYS+ 112 - HB2 PRO 68 8.333% * 0.1278% (0.82 1.0 1.00 0.02 0.02) = 0.128% HD3 LYS+ 112 - HB VAL 24 8.333% * 0.1041% (0.67 1.0 1.00 0.02 0.02) = 0.104% HB3 LEU 31 - HB2 PRO 68 8.333% * 0.0896% (0.57 1.0 1.00 0.02 0.02) = 0.090% HG13 ILE 119 - HB2 PRO 68 8.333% * 0.0844% (0.54 1.0 1.00 0.02 0.02) = 0.084% QG1 VAL 107 - HB2 PRO 68 8.333% * 0.0791% (0.51 1.0 1.00 0.02 0.02) = 0.079% HB3 LEU 31 - HB VAL 24 8.333% * 0.0730% (0.47 1.0 1.00 0.02 0.02) = 0.073% HG13 ILE 119 - HB VAL 24 8.333% * 0.0687% (0.44 1.0 1.00 0.02 0.02) = 0.069% QG1 VAL 107 - HB VAL 24 8.333% * 0.0644% (0.41 1.0 1.00 0.02 0.02) = 0.064% QB ALA 20 - HB2 PRO 68 8.333% * 0.0258% (0.17 1.0 1.00 0.02 0.02) = 0.026% QB ALA 20 - HB VAL 24 8.333% * 0.0210% (0.13 1.0 1.00 0.02 0.02) = 0.021% Peak 2834 (8.80, 2.11, 31.99 ppm): 8 chemical-shift based assignments, quality = 0.377, support = 5.17, residual support = 22.2: O HN ASN 69 - HB2 PRO 68 12.500% * 68.7638% (0.34 10.0 5.69 23.38) = 68.764% kept HN GLU- 25 - HB VAL 24 12.500% * 17.3198% (0.31 1.0 5.67 30.17) = 17.320% kept HN ASN 28 - HB VAL 24 12.500% * 13.4762% (0.66 1.0 2.05 6.73) = 13.476% kept HN ASN 28 - HB2 PRO 68 12.500% * 0.1614% (0.81 1.0 0.02 0.02) = 0.161% HN ASP- 44 - HB2 PRO 68 12.500% * 0.0814% (0.41 1.0 0.02 0.02) = 0.081% HN GLU- 25 - HB2 PRO 68 12.500% * 0.0750% (0.37 1.0 0.02 0.02) = 0.075% HN ASP- 44 - HB VAL 24 12.500% * 0.0663% (0.33 1.0 0.02 0.02) = 0.066% HN ASN 69 - HB VAL 24 12.500% * 0.0560% (0.28 1.0 0.02 0.02) = 0.056% Peak 2835 (9.23, 2.11, 31.99 ppm): 2 chemical-shift based assignments, quality = 0.331, support = 4.1, residual support = 59.5: O HN VAL 24 - HB VAL 24 50.000% * 99.8774% (0.33 10.0 4.10 59.58) = 99.877% kept HN VAL 24 - HB2 PRO 68 50.000% * 0.1226% (0.41 1.0 0.02 0.02) = 0.123% Peak 2836 (3.34, 1.98, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.568, support = 2.77, residual support = 31.4: O HD3 PRO 68 - HG2 PRO 68 16.667% * 98.9215% (0.57 10.0 2.80 31.74) = 98.922% kept HB3 CYS 53 - HG2 PRO 68 16.667% * 0.7094% (0.67 1.0 0.12 0.02) = 0.709% HD2 ARG+ 54 - HG2 PRO 68 16.667% * 0.1182% (0.69 1.0 0.02 0.02) = 0.118% HD3 PRO 93 - HG2 PRO 68 16.667% * 0.1027% (0.60 1.0 0.02 0.02) = 0.103% QB PHE 55 - HG2 PRO 68 16.667% * 0.0905% (0.52 1.0 0.02 0.02) = 0.091% HB2 PHE 59 - HG2 PRO 68 16.667% * 0.0576% (0.33 1.0 0.02 0.02) = 0.058% Peak 2837 (3.75, 1.98, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.633, support = 3.59, residual support = 31.7: O HD2 PRO 68 - HG2 PRO 68 20.000% * 99.8205% (0.63 10.0 3.60 31.74) = 99.820% kept HA ALA 61 - HG2 PRO 68 20.000% * 0.0826% (0.52 1.0 0.02 0.02) = 0.083% HA VAL 24 - HG2 PRO 68 20.000% * 0.0656% (0.42 1.0 0.02 0.02) = 0.066% HA LYS+ 38 - HG2 PRO 68 20.000% * 0.0167% (0.11 1.0 0.02 0.02) = 0.017% HD3 PRO 58 - HG2 PRO 68 20.000% * 0.0146% (0.09 1.0 0.02 0.02) = 0.015% Peak 2838 (3.34, 1.86, 27.31 ppm): 12 chemical-shift based assignments, quality = 0.655, support = 3.54, residual support = 52.8: O HD3 PRO 68 - HG3 PRO 68 8.333% * 69.4176% (0.84 10.0 1.00 3.23 31.74) = 69.418% kept O T HD2 ARG+ 54 - HG2 ARG+ 54 8.333% * 22.1277% (0.27 10.0 10.00 4.71 133.64) = 22.128% kept HB3 CYS 53 - HG2 ARG+ 54 8.333% * 4.1643% (0.26 1.0 1.00 3.83 25.26) = 4.164% kept QB PHE 55 - HG2 ARG+ 54 8.333% * 2.7387% (0.20 1.0 1.00 3.23 6.19) = 2.739% kept T HD2 ARG+ 54 - HG3 PRO 68 8.333% * 0.8292% (1.00 1.0 10.00 0.02 0.02) = 0.829% HB3 CYS 53 - HG3 PRO 68 8.333% * 0.4978% (0.98 1.0 1.00 0.12 0.02) = 0.498% HD3 PRO 93 - HG3 PRO 68 8.333% * 0.0721% (0.87 1.0 1.00 0.02 0.02) = 0.072% QB PHE 55 - HG3 PRO 68 8.333% * 0.0635% (0.76 1.0 1.00 0.02 0.02) = 0.064% HB2 PHE 59 - HG3 PRO 68 8.333% * 0.0405% (0.49 1.0 1.00 0.02 0.02) = 0.040% HD3 PRO 93 - HG2 ARG+ 54 8.333% * 0.0192% (0.23 1.0 1.00 0.02 0.02) = 0.019% HD3 PRO 68 - HG2 ARG+ 54 8.333% * 0.0185% (0.22 1.0 1.00 0.02 0.02) = 0.019% HB2 PHE 59 - HG2 ARG+ 54 8.333% * 0.0108% (0.13 1.0 1.00 0.02 0.02) = 0.011% Peak 2839 (3.75, 1.86, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.919, support = 4.08, residual support = 31.6: O HD2 PRO 68 - HG3 PRO 68 10.000% * 99.5569% (0.92 10.0 1.00 4.10 31.74) = 99.557% kept T HA LYS+ 38 - HG3 PRO 68 10.000% * 0.1664% (0.15 1.0 10.00 0.02 0.02) = 0.166% HA ALA 61 - HG3 PRO 68 10.000% * 0.0824% (0.76 1.0 1.00 0.02 0.02) = 0.082% HA VAL 24 - HG3 PRO 68 10.000% * 0.0654% (0.61 1.0 1.00 0.02 0.02) = 0.065% T HA LYS+ 38 - HG2 ARG+ 54 10.000% * 0.0444% (0.04 1.0 10.00 0.02 0.67) = 0.044% HD2 PRO 68 - HG2 ARG+ 54 10.000% * 0.0266% (0.25 1.0 1.00 0.02 0.02) = 0.027% HA ALA 61 - HG2 ARG+ 54 10.000% * 0.0220% (0.20 1.0 1.00 0.02 0.02) = 0.022% HA VAL 24 - HG2 ARG+ 54 10.000% * 0.0175% (0.16 1.0 1.00 0.02 0.02) = 0.017% HD3 PRO 58 - HG3 PRO 68 10.000% * 0.0146% (0.14 1.0 1.00 0.02 0.02) = 0.015% HD3 PRO 58 - HG2 ARG+ 54 10.000% * 0.0039% (0.04 1.0 1.00 0.02 0.02) = 0.004% Peak 2840 (3.33, 3.75, 50.60 ppm): 12 chemical-shift based assignments, quality = 0.962, support = 5.43, residual support = 29.7: O T HD3 PRO 68 - HD2 PRO 68 8.333% * 93.4664% (0.98 10.0 10.00 5.81 31.74) = 93.466% kept T HD3 PRO 93 - HD2 PRO 68 8.333% * 4.6948% (0.97 1.0 10.00 0.10 0.02) = 4.695% kept T HD3 PRO 68 - HD3 PRO 58 8.333% * 1.0013% (0.07 1.0 10.00 0.28 0.02) = 1.001% kept HB3 CYS 53 - HD2 PRO 68 8.333% * 0.4867% (0.84 1.0 1.00 0.12 0.02) = 0.487% QB PHE 55 - HD2 PRO 68 8.333% * 0.0951% (1.00 1.0 1.00 0.02 0.02) = 0.095% HB2 PHE 59 - HD2 PRO 68 8.333% * 0.0880% (0.92 1.0 1.00 0.02 0.02) = 0.088% HD2 ARG+ 54 - HD2 PRO 68 8.333% * 0.0729% (0.76 1.0 1.00 0.02 0.02) = 0.073% T HD3 PRO 93 - HD3 PRO 58 8.333% * 0.0694% (0.07 1.0 10.00 0.02 0.02) = 0.069% QB PHE 55 - HD3 PRO 58 8.333% * 0.0072% (0.08 1.0 1.00 0.02 0.02) = 0.007% HB2 PHE 59 - HD3 PRO 58 8.333% * 0.0066% (0.07 1.0 1.00 0.02 35.69) = 0.007% HB3 CYS 53 - HD3 PRO 58 8.333% * 0.0060% (0.06 1.0 1.00 0.02 0.02) = 0.006% HD2 ARG+ 54 - HD3 PRO 58 8.333% * 0.0055% (0.06 1.0 1.00 0.02 0.02) = 0.005% Peak 2841 (3.75, 3.33, 50.60 ppm): 10 chemical-shift based assignments, quality = 0.918, support = 5.77, residual support = 31.6: O T HD2 PRO 68 - HD3 PRO 68 10.000% * 99.4504% (0.92 10.0 10.00 5.81 31.74) = 99.450% kept T HD2 PRO 68 - HD3 PRO 93 10.000% * 0.1826% (0.17 1.0 10.00 0.02 0.02) = 0.183% T HD3 PRO 58 - HD3 PRO 68 10.000% * 0.1458% (0.14 1.0 10.00 0.02 0.02) = 0.146% HA ALA 61 - HD3 PRO 68 10.000% * 0.0823% (0.76 1.0 1.00 0.02 0.02) = 0.082% HA VAL 24 - HD3 PRO 68 10.000% * 0.0653% (0.61 1.0 1.00 0.02 0.02) = 0.065% T HD3 PRO 58 - HD3 PRO 93 10.000% * 0.0268% (0.02 1.0 10.00 0.02 0.02) = 0.027% HA LYS+ 38 - HD3 PRO 68 10.000% * 0.0166% (0.15 1.0 1.00 0.02 0.02) = 0.017% HA ALA 61 - HD3 PRO 93 10.000% * 0.0151% (0.14 1.0 1.00 0.02 0.02) = 0.015% HA VAL 24 - HD3 PRO 93 10.000% * 0.0120% (0.11 1.0 1.00 0.02 0.02) = 0.012% HA LYS+ 38 - HD3 PRO 93 10.000% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 2844 (5.01, 3.33, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.536, support = 4.49, residual support = 15.9: O HA LEU 67 - HD3 PRO 68 25.000% * 96.9473% (0.53 10.0 4.62 16.44) = 96.947% kept HA ASP- 76 - HD3 PRO 68 25.000% * 3.0055% (0.87 1.0 0.38 0.02) = 3.006% kept HA ASP- 76 - HD3 PRO 93 25.000% * 0.0293% (0.16 1.0 0.02 0.02) = 0.029% HA LEU 67 - HD3 PRO 93 25.000% * 0.0178% (0.10 1.0 0.02 0.02) = 0.018% Peak 2845 (5.01, 3.75, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.536, support = 4.62, residual support = 16.0: O HA LEU 67 - HD2 PRO 68 25.000% * 97.0290% (0.53 10.0 4.75 16.44) = 97.029% kept HA ASP- 76 - HD2 PRO 68 25.000% * 2.9516% (0.87 1.0 0.37 0.02) = 2.952% kept HA ASP- 76 - HD3 PRO 58 25.000% * 0.0121% (0.07 1.0 0.02 0.02) = 0.012% HA LEU 67 - HD3 PRO 58 25.000% * 0.0073% (0.04 1.0 0.02 0.02) = 0.007% Peak 2846 (7.70, 2.90, 37.49 ppm): 6 chemical-shift based assignments, quality = 0.644, support = 3.5, residual support = 56.2: O HD21 ASN 69 - HB2 ASN 69 16.667% * 99.5864% (0.65 10.0 3.51 56.41) = 99.586% kept HN GLN 17 - HB2 ASN 69 16.667% * 0.1286% (0.84 1.0 0.02 0.02) = 0.129% HN TRP 87 - HB2 ASN 69 16.667% * 0.1057% (0.69 1.0 0.02 0.02) = 0.106% HE3 TRP 87 - HB2 ASN 69 16.667% * 0.0934% (0.61 1.0 0.02 0.02) = 0.093% HN ALA 61 - HB2 ASN 69 16.667% * 0.0475% (0.31 1.0 0.02 0.02) = 0.048% HN ALA 91 - HB2 ASN 69 16.667% * 0.0384% (0.25 1.0 0.02 0.02) = 0.038% Peak 2847 (8.82, 2.90, 37.49 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.04, residual support = 56.4: O HN ASN 69 - HB2 ASN 69 33.333% * 99.9414% (0.97 10.0 5.04 56.41) = 99.941% kept HN ASN 28 - HB2 ASN 69 33.333% * 0.0426% (0.41 1.0 0.02 0.02) = 0.043% HN GLY 101 - HB2 ASN 69 33.333% * 0.0160% (0.15 1.0 0.02 0.02) = 0.016% Peak 2848 (7.69, 2.81, 37.49 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 3.48, residual support = 56.3: O HD21 ASN 69 - HB3 ASN 69 25.000% * 99.7810% (0.99 10.0 3.48 56.41) = 99.781% kept HN TRP 87 - HB3 ASN 69 25.000% * 0.1004% (1.00 1.0 0.02 0.02) = 0.100% HN GLN 17 - HB3 ASN 69 25.000% * 0.0987% (0.98 1.0 0.02 0.02) = 0.099% HE3 TRP 87 - HB3 ASN 69 25.000% * 0.0199% (0.20 1.0 0.02 0.02) = 0.020% Peak 2849 (8.82, 2.81, 37.49 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 4.55, residual support = 56.4: O HN ASN 69 - HB3 ASN 69 33.333% * 99.9414% (0.97 10.0 4.55 56.41) = 99.941% kept HN ASN 28 - HB3 ASN 69 33.333% * 0.0426% (0.41 1.0 0.02 0.02) = 0.043% HN GLY 101 - HB3 ASN 69 33.333% * 0.0160% (0.15 1.0 0.02 0.02) = 0.016% Peak 2850 (7.71, 4.68, 53.57 ppm): 7 chemical-shift based assignments, quality = 0.256, support = 2.68, residual support = 45.8: HD21 ASN 69 - HA ASN 69 14.286% * 81.1322% (0.20 3.27 56.41) = 81.132% kept HN TRP 27 - HA ASN 69 14.286% * 11.1483% (0.38 0.24 0.02) = 11.148% kept HE3 TRP 87 - HA ASN 69 14.286% * 2.4827% (0.99 0.02 0.02) = 2.483% kept HN ALA 61 - HA ASN 69 14.286% * 2.0057% (0.80 0.02 0.02) = 2.006% kept HN ALA 91 - HA ASN 69 14.286% * 1.8189% (0.73 0.02 0.02) = 1.819% kept HN GLN 17 - HA ASN 69 14.286% * 0.8544% (0.34 0.02 0.02) = 0.854% HN TRP 87 - HA ASN 69 14.286% * 0.5577% (0.22 0.02 0.02) = 0.558% Peak 2851 (6.35, 4.68, 53.57 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 0.0985, residual support = 0.02: HZ3 TRP 27 - HA ASN 69 100.000% *100.0000% (0.90 0.10 0.02) = 100.000% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2852 (1.31, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 0.428, support = 0.0191, residual support = 0.0191: T QB ALA 88 - HB2 SER 82 4.762% * 37.0886% (0.42 10.00 0.02 0.02) = 37.089% kept T QB ALA 88 - HA SER 48 4.762% * 17.4364% (0.20 10.00 0.02 0.02) = 17.436% kept QG2 THR 77 - HA VAL 70 4.762% * 8.7452% (0.99 1.00 0.02 0.02) = 8.745% kept QB ALA 88 - HA VAL 70 4.762% * 7.6536% (0.87 1.00 0.02 0.02) = 7.654% kept HG2 LYS+ 38 - HA VAL 70 4.762% * 4.6421% (0.53 1.00 0.02 0.02) = 4.642% kept QG2 THR 77 - HB2 SER 82 4.762% * 4.2379% (0.48 1.00 0.02 0.02) = 4.238% kept HG2 LYS+ 99 - HA VAL 70 4.762% * 3.6274% (0.41 1.00 0.02 0.02) = 3.627% kept HG2 LYS+ 38 - HB2 SER 82 4.762% * 2.2495% (0.25 1.00 0.02 0.02) = 2.250% kept QG2 THR 77 - HA SER 48 4.762% * 1.9923% (0.23 1.00 0.02 0.02) = 1.992% kept QG2 THR 23 - HA VAL 70 4.762% * 1.9644% (0.22 1.00 0.02 0.02) = 1.964% kept HG2 LYS+ 99 - HB2 SER 82 4.762% * 1.7578% (0.20 1.00 0.02 0.02) = 1.758% kept HG2 LYS+ 111 - HA VAL 70 4.762% * 1.7461% (0.20 1.00 0.02 0.02) = 1.746% kept HB2 LEU 31 - HA VAL 70 4.762% * 1.3614% (0.15 1.00 0.02 0.02) = 1.361% kept HG2 LYS+ 38 - HA SER 48 4.762% * 1.0576% (0.12 1.00 0.02 0.02) = 1.058% kept QG2 THR 23 - HB2 SER 82 4.762% * 0.9519% (0.11 1.00 0.02 0.02) = 0.952% HG2 LYS+ 111 - HB2 SER 82 4.762% * 0.8462% (0.10 1.00 0.02 0.02) = 0.846% HG2 LYS+ 99 - HA SER 48 4.762% * 0.8264% (0.09 1.00 0.02 0.02) = 0.826% HB2 LEU 31 - HB2 SER 82 4.762% * 0.6597% (0.07 1.00 0.02 0.02) = 0.660% QG2 THR 23 - HA SER 48 4.762% * 0.4475% (0.05 1.00 0.02 0.02) = 0.448% HG2 LYS+ 111 - HA SER 48 4.762% * 0.3978% (0.05 1.00 0.02 0.02) = 0.398% HB2 LEU 31 - HA SER 48 4.762% * 0.3102% (0.04 1.00 0.02 0.02) = 0.310% Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2853 (8.14, 4.01, 61.79 ppm): 12 chemical-shift based assignments, quality = 0.865, support = 5.36, residual support = 35.0: O HN LEU 71 - HA VAL 70 8.333% * 99.7573% (0.87 10.0 5.38 35.06) = 99.757% kept HN GLU- 114 - HA VAL 70 8.333% * 0.0560% (0.49 1.0 0.02 0.02) = 0.056% HN LEU 71 - HB2 SER 82 8.333% * 0.0483% (0.42 1.0 0.02 0.02) = 0.048% HN THR 26 - HA VAL 70 8.333% * 0.0287% (0.25 1.0 0.02 0.02) = 0.029% HN GLU- 114 - HB2 SER 82 8.333% * 0.0271% (0.24 1.0 0.02 0.02) = 0.027% HN LEU 71 - HA SER 48 8.333% * 0.0227% (0.20 1.0 0.02 0.02) = 0.023% HN GLN 116 - HA VAL 70 8.333% * 0.0156% (0.14 1.0 0.02 0.02) = 0.016% HN THR 26 - HB2 SER 82 8.333% * 0.0139% (0.12 1.0 0.02 0.02) = 0.014% HN GLU- 114 - HA SER 48 8.333% * 0.0128% (0.11 1.0 0.02 0.02) = 0.013% HN GLN 116 - HB2 SER 82 8.333% * 0.0075% (0.07 1.0 0.02 0.02) = 0.008% HN THR 26 - HA SER 48 8.333% * 0.0065% (0.06 1.0 0.02 0.02) = 0.007% HN GLN 116 - HA SER 48 8.333% * 0.0035% (0.03 1.0 0.02 0.02) = 0.004% Peak 2854 (6.71, 2.20, 34.17 ppm): 6 chemical-shift based assignments, quality = 0.919, support = 3.23, residual support = 35.3: T HZ PHE 72 - HB VAL 70 16.667% * 89.5434% (1.00 10.00 3.36 37.29) = 89.543% kept T HZ PHE 72 - QG GLN 17 16.667% * 5.3073% (0.19 10.00 0.64 0.10) = 5.307% kept QD PHE 72 - HB VAL 70 16.667% * 5.1255% (0.31 1.00 3.70 37.29) = 5.126% kept QE PHE 45 - HB VAL 70 16.667% * 0.0157% (0.18 1.00 0.02 0.02) = 0.016% QD PHE 72 - QG GLN 17 16.667% * 0.0051% (0.06 1.00 0.02 0.10) = 0.005% QE PHE 45 - QG GLN 17 16.667% * 0.0029% (0.03 1.00 0.02 0.02) = 0.003% Peak 2855 (7.00, 2.20, 34.17 ppm): 6 chemical-shift based assignments, quality = 0.72, support = 3.49, residual support = 34.7: QE PHE 72 - HB VAL 70 16.667% * 93.1371% (0.73 3.73 37.29) = 93.137% kept HN ALA 47 - HB VAL 70 16.667% * 4.3559% (0.95 0.13 0.02) = 4.356% kept QE PHE 72 - QG GLN 17 16.667% * 2.0797% (0.13 0.45 0.10) = 2.080% kept QD PHE 95 - HB VAL 70 16.667% * 0.2584% (0.38 0.02 0.02) = 0.258% HN ALA 47 - QG GLN 17 16.667% * 0.1210% (0.18 0.02 0.02) = 0.121% QD PHE 95 - QG GLN 17 16.667% * 0.0480% (0.07 0.02 0.02) = 0.048% Peak 2856 (7.99, 2.20, 34.17 ppm): 4 chemical-shift based assignments, quality = 0.763, support = 4.6, residual support = 70.6: O HN VAL 70 - HB VAL 70 25.000% * 99.7898% (0.76 10.0 4.61 70.77) = 99.790% kept HN GLU- 79 - HB VAL 70 25.000% * 0.1842% (0.31 1.0 0.09 0.02) = 0.184% HN VAL 70 - QG GLN 17 25.000% * 0.0185% (0.14 1.0 0.02 0.24) = 0.019% HN GLU- 79 - QG GLN 17 25.000% * 0.0075% (0.06 1.0 0.02 0.02) = 0.007% Peak 2857 (8.01, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.302, support = 4.79, residual support = 66.9: HN VAL 70 - QG1 VAL 70 33.333% * 94.5705% (0.28 5.06 70.77) = 94.570% kept HN GLU- 79 - QG1 VAL 70 33.333% * 4.9246% (0.80 0.09 0.02) = 4.925% kept HN THR 94 - QG1 VAL 70 33.333% * 0.5050% (0.38 0.02 0.02) = 0.505% Peak 2859 (8.93, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.414, support = 1.91, residual support = 1.66: HN LEU 73 - QG2 VAL 70 33.333% * 51.1522% (0.35 2.61 2.53) = 51.152% kept HN ILE 19 - QG2 VAL 70 33.333% * 39.1786% (0.52 1.34 0.92) = 39.179% kept HN VAL 42 - QG2 VAL 70 33.333% * 9.6692% (0.35 0.49 0.02) = 9.669% kept Peak 2860 (1.46, 0.19, 22.28 ppm): 11 chemical-shift based assignments, quality = 0.424, support = 3.43, residual support = 15.7: T HG LEU 40 - QG2 VAL 70 9.091% * 38.6254% (0.54 10.00 4.86 27.54) = 38.625% kept T HG LEU 73 - QG2 VAL 70 9.091% * 25.0425% (0.35 10.00 3.29 2.53) = 25.043% kept T HB3 LEU 40 - QG2 VAL 70 9.091% * 15.9147% (0.22 10.00 3.75 27.54) = 15.915% kept T HB3 LEU 115 - QG2 VAL 70 9.091% * 14.7360% (0.54 10.00 0.76 0.13) = 14.736% kept T HG LEU 115 - QG2 VAL 70 9.091% * 4.6590% (0.35 10.00 0.37 0.13) = 4.659% kept QB ALA 120 - QG2 VAL 70 9.091% * 0.5939% (0.35 1.00 0.47 0.02) = 0.594% HG2 LYS+ 102 - QG2 VAL 70 9.091% * 0.3552% (0.41 1.00 0.24 0.02) = 0.355% HG LEU 67 - QG2 VAL 70 9.091% * 0.0384% (0.53 1.00 0.02 0.02) = 0.038% QG LYS+ 66 - QG2 VAL 70 9.091% * 0.0174% (0.24 1.00 0.02 0.02) = 0.017% HB3 LEU 67 - QG2 VAL 70 9.091% * 0.0108% (0.15 1.00 0.02 0.02) = 0.011% QB ALA 61 - QG2 VAL 70 9.091% * 0.0068% (0.09 1.00 0.02 0.02) = 0.007% Peak 2861 (6.70, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.393, support = 3.87, residual support = 37.3: T QD PHE 72 - QG2 VAL 70 33.333% * 55.2900% (0.43 10.00 3.03 37.29) = 55.290% kept T HZ PHE 72 - QG2 VAL 70 33.333% * 44.6681% (0.35 10.00 4.92 37.29) = 44.668% kept QE PHE 45 - QG2 VAL 70 33.333% * 0.0419% (0.33 1.00 0.02 0.02) = 0.042% Peak 2862 (6.99, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.512, support = 4.7, residual support = 34.1: QE PHE 72 - QG2 VAL 70 33.333% * 91.3707% (0.54 5.10 37.29) = 91.371% kept HN ALA 47 - QG2 VAL 70 33.333% * 5.6917% (0.28 0.60 0.02) = 5.692% kept HD22 ASN 28 - QG2 VAL 70 33.333% * 2.9376% (0.18 0.48 0.34) = 2.938% kept Peak 2863 (8.16, 0.19, 22.28 ppm): 5 chemical-shift based assignments, quality = 0.49, support = 5.64, residual support = 31.4: HN LEU 71 - QG2 VAL 70 20.000% * 89.6282% (0.51 6.24 35.06) = 89.628% kept HN GLN 116 - QG2 VAL 70 20.000% * 4.4107% (0.28 0.55 0.02) = 4.411% kept HN GLU- 114 - QG2 VAL 70 20.000% * 3.9173% (0.51 0.27 0.02) = 3.917% kept HN THR 118 - QG2 VAL 70 20.000% * 2.0026% (0.15 0.47 0.02) = 2.003% kept HN PHE 60 - QG2 VAL 70 20.000% * 0.0411% (0.07 0.02 0.02) = 0.041% Peak 2864 (6.70, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.669, support = 2.83, residual support = 37.3: T HZ PHE 72 - QG1 VAL 70 33.333% * 85.3116% (0.65 10.00 2.85 37.29) = 85.312% kept QD PHE 72 - QG1 VAL 70 33.333% * 14.6084% (0.80 1.00 2.77 37.29) = 14.608% kept QE PHE 45 - QG1 VAL 70 33.333% * 0.0800% (0.61 1.00 0.02 0.02) = 0.080% Peak 2865 (4.88, 1.80, 44.15 ppm): 4 chemical-shift based assignments, quality = 0.934, support = 0.667, residual support = 0.941: HA VAL 41 - HB2 LEU 71 25.000% * 55.0268% (0.92 0.75 1.35) = 55.027% kept HA HIS 122 - HB2 LEU 71 25.000% * 44.1314% (0.97 0.58 0.45) = 44.131% kept HA PHE 45 - HB2 LEU 71 25.000% * 0.5966% (0.38 0.02 0.02) = 0.597% HA MET 92 - HB2 LEU 71 25.000% * 0.2453% (0.15 0.02 0.02) = 0.245% Peak 2866 (8.16, 1.80, 44.15 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 6.04, residual support = 130.1: O HN LEU 71 - HB2 LEU 71 20.000% * 99.8011% (0.95 10.0 6.05 130.39) = 99.801% kept HN GLU- 114 - HB2 LEU 71 20.000% * 0.0998% (0.95 1.0 0.02 0.02) = 0.100% HN GLN 116 - HB2 LEU 71 20.000% * 0.0555% (0.53 1.0 0.02 0.02) = 0.056% HN THR 118 - HB2 LEU 71 20.000% * 0.0293% (0.28 1.0 0.02 0.02) = 0.029% HN PHE 60 - HB2 LEU 71 20.000% * 0.0143% (0.14 1.0 0.02 0.02) = 0.014% Peak 2867 (8.16, 1.20, 44.15 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 5.98, residual support = 130.1: O HN LEU 71 - HB3 LEU 71 20.000% * 99.8011% (0.95 10.0 5.99 130.39) = 99.801% kept HN GLU- 114 - HB3 LEU 71 20.000% * 0.0998% (0.95 1.0 0.02 0.02) = 0.100% HN GLN 116 - HB3 LEU 71 20.000% * 0.0555% (0.53 1.0 0.02 0.02) = 0.056% HN THR 118 - HB3 LEU 71 20.000% * 0.0293% (0.28 1.0 0.02 0.02) = 0.029% HN PHE 60 - HB3 LEU 71 20.000% * 0.0143% (0.14 1.0 0.02 0.02) = 0.014% Peak 2870 (1.81, 1.24, 27.63 ppm): 20 chemical-shift based assignments, quality = 0.959, support = 4.85, residual support = 129.6: O HB2 LEU 71 - HG LEU 71 5.000% * 99.3720% (0.97 10.0 4.88 130.39) = 99.372% kept QB LYS+ 102 - HG LEU 71 5.000% * 0.1030% (1.00 1.0 0.02 0.02) = 0.103% QB LYS+ 65 - HG LEU 71 5.000% * 0.1009% (0.98 1.0 0.02 0.02) = 0.101% HG2 PRO 93 - HG LEU 71 5.000% * 0.0951% (0.92 1.0 0.02 0.02) = 0.095% QB LYS+ 66 - HG LEU 71 5.000% * 0.0707% (0.69 1.0 0.02 0.02) = 0.071% HB VAL 41 - HG LEU 71 5.000% * 0.0501% (0.49 1.0 0.02 1.35) = 0.050% HB3 GLN 17 - HG LEU 71 5.000% * 0.0501% (0.49 1.0 0.02 0.02) = 0.050% HG12 ILE 103 - HG LEU 71 5.000% * 0.0351% (0.34 1.0 0.02 0.02) = 0.035% HB3 PRO 52 - HG LEU 71 5.000% * 0.0159% (0.15 1.0 0.02 0.02) = 0.016% HG LEU 123 - HG LEU 71 5.000% * 0.0159% (0.15 1.0 0.02 0.02) = 0.016% QB LYS+ 102 - HG13 ILE 19 5.000% * 0.0148% (0.14 1.0 0.02 2.06) = 0.015% QB LYS+ 65 - HG13 ILE 19 5.000% * 0.0145% (0.14 1.0 0.02 0.02) = 0.014% HB2 LEU 71 - HG13 ILE 19 5.000% * 0.0142% (0.14 1.0 0.02 1.98) = 0.014% HG2 PRO 93 - HG13 ILE 19 5.000% * 0.0136% (0.13 1.0 0.02 0.02) = 0.014% QB LYS+ 66 - HG13 ILE 19 5.000% * 0.0101% (0.10 1.0 0.02 0.02) = 0.010% HB3 GLN 17 - HG13 ILE 19 5.000% * 0.0072% (0.07 1.0 0.02 0.02) = 0.007% HB VAL 41 - HG13 ILE 19 5.000% * 0.0072% (0.07 1.0 0.02 0.02) = 0.007% HG12 ILE 103 - HG13 ILE 19 5.000% * 0.0050% (0.05 1.0 0.02 1.67) = 0.005% HB3 PRO 52 - HG13 ILE 19 5.000% * 0.0023% (0.02 1.0 0.02 0.02) = 0.002% HG LEU 123 - HG13 ILE 19 5.000% * 0.0023% (0.02 1.0 0.02 0.02) = 0.002% Peak 2873 (8.14, 0.96, 23.45 ppm): 4 chemical-shift based assignments, quality = 0.865, support = 6.4, residual support = 130.0: HN LEU 71 - QD2 LEU 71 25.000% * 99.6879% (0.87 6.42 130.39) = 99.688% kept HN GLU- 114 - QD2 LEU 71 25.000% * 0.1743% (0.49 0.02 0.02) = 0.174% HN THR 26 - QD2 LEU 71 25.000% * 0.0893% (0.25 0.02 0.02) = 0.089% HN GLN 116 - QD2 LEU 71 25.000% * 0.0485% (0.14 0.02 0.02) = 0.048% Peak 2874 (9.37, 0.96, 23.45 ppm): 2 chemical-shift based assignments, quality = 0.723, support = 5.04, residual support = 16.4: HN PHE 72 - QD2 LEU 71 50.000% * 99.5473% (0.73 5.06 16.44) = 99.547% kept HN LEU 104 - QD2 LEU 71 50.000% * 0.4527% (0.84 0.02 0.02) = 0.453% Peak 2875 (8.96, 5.27, 56.60 ppm): 4 chemical-shift based assignments, quality = 0.612, support = 4.63, residual support = 26.5: O HN LEU 73 - HA PHE 72 25.000% * 91.8294% (0.61 10.0 4.93 28.73) = 91.829% kept HN VAL 42 - HA PHE 72 25.000% * 6.4061% (0.61 1.0 1.40 2.11) = 6.406% kept HN LYS+ 106 - HA PHE 72 25.000% * 1.7444% (0.61 1.0 0.38 0.02) = 1.744% kept HN ILE 19 - HA PHE 72 25.000% * 0.0201% (0.13 1.0 0.02 1.12) = 0.020% Peak 2876 (9.35, 5.27, 56.60 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 4.93, residual support = 80.2: O HN PHE 72 - HA PHE 72 50.000% * 99.9786% (0.71 10.0 4.94 80.26) = 99.979% kept HN LEU 104 - HA PHE 72 50.000% * 0.0214% (0.15 1.0 0.02 0.43) = 0.021% Peak 2877 (1.43, 5.27, 56.60 ppm): 12 chemical-shift based assignments, quality = 0.52, support = 1.53, residual support = 9.71: HG LEU 73 - HA PHE 72 8.333% * 31.2694% (0.37 2.76 28.73) = 31.269% kept HG LEU 80 - HA PHE 72 8.333% * 24.5910% (0.76 1.06 1.06) = 24.591% kept HG12 ILE 19 - HA PHE 72 8.333% * 16.5339% (0.74 0.74 1.12) = 16.534% kept HB3 LYS+ 74 - HA PHE 72 8.333% * 14.5970% (0.31 1.53 1.30) = 14.597% kept HB2 LEU 80 - HA PHE 72 8.333% * 8.6600% (0.46 0.61 1.06) = 8.660% kept HD3 LYS+ 121 - HA PHE 72 8.333% * 2.4508% (0.34 0.24 0.02) = 2.451% kept QB ALA 110 - HA PHE 72 8.333% * 0.4606% (0.76 0.02 0.02) = 0.461% QB ALA 61 - HA PHE 72 8.333% * 0.4485% (0.74 0.02 0.02) = 0.448% HB3 LEU 67 - HA PHE 72 8.333% * 0.4031% (0.66 0.02 13.78) = 0.403% QG LYS+ 66 - HA PHE 72 8.333% * 0.3192% (0.52 0.02 1.14) = 0.319% HG2 LYS+ 102 - HA PHE 72 8.333% * 0.1744% (0.29 0.02 0.02) = 0.174% QB LEU 98 - HA PHE 72 8.333% * 0.0920% (0.15 0.02 0.02) = 0.092% Peak 2878 (0.78, 2.83, 40.30 ppm): 6 chemical-shift based assignments, quality = 0.799, support = 3.82, residual support = 19.5: QD2 LEU 73 - HB2 PHE 72 16.667% * 66.6422% (0.82 5.10 28.73) = 66.642% kept HG LEU 31 - HB2 PHE 72 16.667% * 16.5846% (0.75 1.39 1.06) = 16.585% kept QD1 ILE 56 - HB2 PHE 72 16.667% * 15.9618% (0.81 1.24 0.88) = 15.962% kept HG3 LYS+ 121 - HB2 PHE 72 16.667% * 0.6676% (0.37 0.11 0.02) = 0.668% QG1 VAL 41 - HB2 PHE 72 16.667% * 0.0910% (0.28 0.02 0.02) = 0.091% QG1 VAL 43 - HB2 PHE 72 16.667% * 0.0528% (0.17 0.02 0.02) = 0.053% Peak 2879 (0.40, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.831, support = 3.15, residual support = 40.4: T QB ALA 64 - HB2 PHE 72 50.000% * 99.4784% (0.84 10.00 3.16 40.65) = 99.478% kept QB ALA 47 - HB2 PHE 72 50.000% * 0.5216% (0.15 1.00 0.60 0.02) = 0.522% Peak 2880 (0.77, 2.28, 40.30 ppm): 7 chemical-shift based assignments, quality = 0.708, support = 4.14, residual support = 19.7: QD2 LEU 73 - HB3 PHE 72 14.286% * 67.6645% (0.72 5.50 28.73) = 67.664% kept HG LEU 31 - HB3 PHE 72 14.286% * 19.8081% (0.82 1.42 1.06) = 19.808% kept QD1 ILE 56 - HB3 PHE 72 14.286% * 10.4728% (0.49 1.26 0.88) = 10.473% kept QG2 THR 46 - HB3 PHE 72 14.286% * 1.5296% (0.24 0.37 0.02) = 1.530% kept QG1 VAL 41 - HB3 PHE 72 14.286% * 0.2358% (0.69 0.02 0.02) = 0.236% QG1 VAL 43 - HB3 PHE 72 14.286% * 0.1786% (0.53 0.02 0.02) = 0.179% QG2 VAL 18 - HB3 PHE 72 14.286% * 0.1105% (0.33 0.02 0.02) = 0.111% Peak 2881 (0.41, 2.28, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.629, support = 3.44, residual support = 40.6: T QB ALA 64 - HB3 PHE 72 50.000% * 99.7978% (0.63 10.00 3.44 40.65) = 99.798% kept QD1 LEU 115 - HB3 PHE 72 50.000% * 0.2022% (0.19 1.00 0.13 0.18) = 0.202% Peak 2882 (4.02, 2.83, 40.30 ppm): 9 chemical-shift based assignments, quality = 0.734, support = 0.675, residual support = 16.3: HA VAL 70 - HB2 PHE 72 11.111% * 43.2619% (0.82 1.00 0.86 37.29) = 43.262% kept HA GLN 116 - HB2 PHE 72 11.111% * 34.1955% (0.82 1.00 0.68 0.41) = 34.196% kept HB2 SER 37 - HB2 PHE 72 11.111% * 14.3973% (0.51 1.00 0.46 0.02) = 14.397% kept T HA VAL 18 - HB2 PHE 72 11.111% * 5.7844% (0.47 10.00 0.02 0.02) = 5.784% kept HA LYS+ 33 - HB2 PHE 72 11.111% * 0.7808% (0.64 1.00 0.02 0.02) = 0.781% HA GLU- 29 - HB2 PHE 72 11.111% * 0.6197% (0.51 1.00 0.02 0.02) = 0.620% HB2 SER 82 - HB2 PHE 72 11.111% * 0.4973% (0.41 1.00 0.02 0.02) = 0.497% HA1 GLY 16 - HB2 PHE 72 11.111% * 0.2841% (0.23 1.00 0.02 0.02) = 0.284% HA SER 48 - HB2 PHE 72 11.111% * 0.1789% (0.15 1.00 0.02 0.02) = 0.179% Peak 2883 (4.03, 2.28, 40.30 ppm): 8 chemical-shift based assignments, quality = 0.59, support = 0.674, residual support = 14.4: HA VAL 70 - HB3 PHE 72 12.500% * 38.2770% (0.53 1.00 0.98 37.29) = 38.277% kept HB2 SER 37 - HB3 PHE 72 12.500% * 27.7649% (0.85 1.00 0.44 0.02) = 27.765% kept HA GLN 116 - HB3 PHE 72 12.500% * 26.1106% (0.53 1.00 0.67 0.41) = 26.111% kept T HA LYS+ 33 - HB3 PHE 72 12.500% * 3.9693% (0.27 10.00 0.02 0.02) = 3.969% kept T HA GLU- 29 - HB3 PHE 72 12.500% * 2.5450% (0.17 10.00 0.02 0.02) = 2.545% kept HA1 GLY 16 - HB3 PHE 72 12.500% * 0.9339% (0.63 1.00 0.02 0.02) = 0.934% HA VAL 18 - HB3 PHE 72 12.500% * 0.2252% (0.15 1.00 0.02 0.02) = 0.225% HB2 SER 82 - HB3 PHE 72 12.500% * 0.1740% (0.12 1.00 0.02 0.02) = 0.174% Peak 2884 (6.69, 2.28, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.83, support = 4.27, residual support = 79.6: O T QD PHE 72 - HB3 PHE 72 33.333% * 94.4923% (0.87 10.0 10.00 4.37 80.26) = 94.492% kept HZ PHE 72 - HB3 PHE 72 33.333% * 4.6335% (0.27 1.0 1.00 3.17 80.26) = 4.634% kept T QE PHE 45 - HB3 PHE 72 33.333% * 0.8742% (0.80 1.0 10.00 0.02 0.02) = 0.874% Peak 2885 (6.69, 2.83, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.804, support = 4.04, residual support = 80.0: O T QD PHE 72 - HB2 PHE 72 33.333% * 95.1426% (0.83 10.0 10.00 4.10 80.26) = 95.143% kept HZ PHE 72 - HB2 PHE 72 33.333% * 4.4776% (0.26 1.0 1.00 3.04 80.26) = 4.478% kept QE PHE 45 - HB2 PHE 72 33.333% * 0.3798% (0.77 1.0 1.00 0.09 0.02) = 0.380% Peak 2886 (9.37, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.788, support = 4.57, residual support = 80.0: O HN PHE 72 - HB2 PHE 72 50.000% * 99.7005% (0.79 10.0 4.59 80.26) = 99.700% kept HN LEU 104 - HB2 PHE 72 50.000% * 0.2995% (0.47 1.0 0.10 0.43) = 0.300% Peak 2887 (2.03, 5.57, 52.40 ppm): 12 chemical-shift based assignments, quality = 0.772, support = 0.533, residual support = 0.837: HG3 GLN 30 - HA LEU 73 8.333% * 36.5608% (0.99 0.52 0.71) = 36.561% kept HB VAL 108 - HA LEU 73 8.333% * 30.3442% (0.57 0.75 1.30) = 30.344% kept HB2 GLN 30 - HA LEU 73 8.333% * 25.8154% (0.80 0.45 0.71) = 25.815% kept HB3 GLU- 100 - HA LEU 73 8.333% * 1.2398% (0.87 0.02 0.02) = 1.240% kept HB3 PRO 68 - HA LEU 73 8.333% * 1.2398% (0.87 0.02 0.02) = 1.240% kept HB ILE 119 - HA LEU 73 8.333% * 1.1445% (0.80 0.02 0.02) = 1.144% kept HB2 LYS+ 111 - HA LEU 73 8.333% * 0.8092% (0.57 0.02 0.15) = 0.809% HB2 ARG+ 54 - HA LEU 73 8.333% * 0.6957% (0.49 0.02 0.02) = 0.696% HB2 GLN 17 - HA LEU 73 8.333% * 0.6957% (0.49 0.02 0.02) = 0.696% QB GLU- 15 - HA LEU 73 8.333% * 0.6957% (0.49 0.02 0.02) = 0.696% HB3 GLU- 25 - HA LEU 73 8.333% * 0.4411% (0.31 0.02 0.02) = 0.441% HB2 PRO 93 - HA LEU 73 8.333% * 0.3182% (0.22 0.02 0.02) = 0.318% Peak 2888 (8.49, 5.57, 52.40 ppm): 5 chemical-shift based assignments, quality = 0.721, support = 4.78, residual support = 21.4: O HN LYS+ 74 - HA LEU 73 20.000% * 88.3699% (0.69 10.0 5.27 24.09) = 88.370% kept HN LYS+ 112 - HA LEU 73 20.000% * 8.2136% (1.00 1.0 1.28 1.98) = 8.214% kept HN MET 11 - HA LEU 73 20.000% * 3.3609% (0.97 1.0 0.54 0.02) = 3.361% kept HN THR 46 - HA LEU 73 20.000% * 0.0358% (0.28 1.0 0.02 0.02) = 0.036% HN MET 92 - HA LEU 73 20.000% * 0.0198% (0.15 1.0 0.02 0.02) = 0.020% Peak 2889 (8.96, 5.57, 52.40 ppm): 4 chemical-shift based assignments, quality = 0.785, support = 5.39, residual support = 108.5: O HN LEU 73 - HA LEU 73 25.000% * 89.8572% (0.80 10.0 5.84 120.55) = 89.857% kept HN LYS+ 106 - HA LEU 73 25.000% * 5.2014% (0.80 1.0 1.16 0.39) = 5.201% kept HN ILE 19 - HA LEU 73 25.000% * 2.4974% (0.18 1.0 2.54 6.58) = 2.497% kept HN VAL 42 - HA LEU 73 25.000% * 2.4440% (0.80 1.0 0.54 1.66) = 2.444% kept Peak 2890 (8.97, 1.70, 46.21 ppm): 3 chemical-shift based assignments, quality = 0.452, support = 4.88, residual support = 101.2: O HN LEU 73 - HB2 LEU 73 33.333% * 83.8293% (0.38 10.0 5.61 120.55) = 83.829% kept HN LYS+ 106 - HB2 LEU 73 33.333% * 12.3083% (1.00 1.0 1.10 0.39) = 12.308% kept HN VAL 42 - HB2 LEU 73 33.333% * 3.8623% (0.38 1.0 0.92 1.66) = 3.862% kept Peak 2891 (4.68, 1.70, 46.21 ppm): 3 chemical-shift based assignments, quality = 0.832, support = 1.25, residual support = 2.56: HA VAL 43 - HB2 LEU 73 33.333% * 84.3753% (0.80 1.00 1.48 3.03) = 84.375% kept T HA HIS 22 - HB2 LEU 73 33.333% * 14.2299% (1.00 10.00 0.02 0.02) = 14.230% kept HA ASN 69 - HB2 LEU 73 33.333% * 1.3948% (0.98 1.00 0.02 0.02) = 1.395% kept Peak 2892 (8.50, 1.38, 46.21 ppm): 4 chemical-shift based assignments, quality = 0.415, support = 3.44, residual support = 15.6: HN LYS+ 74 - HB3 LEU 73 25.000% * 62.3474% (0.25 5.14 24.09) = 62.347% kept HN LYS+ 112 - HB3 LEU 73 25.000% * 27.8693% (0.76 0.75 1.98) = 27.869% kept HN ASP- 78 - HB3 LEU 73 25.000% * 5.4274% (0.41 0.27 0.02) = 5.427% kept HN MET 11 - HB3 LEU 73 25.000% * 4.3559% (0.57 0.16 0.02) = 4.356% kept Peak 2893 (8.96, 1.44, 27.31 ppm): 20 chemical-shift based assignments, quality = 0.611, support = 3.73, residual support = 76.2: HN LEU 73 - HG LEU 73 5.000% * 57.1858% (0.80 5.19 120.55) = 57.186% kept HN LYS+ 106 - HG LEU 73 5.000% * 7.1381% (0.80 0.65 0.39) = 7.138% kept HN VAL 42 - HG12 ILE 19 5.000% * 6.9879% (0.26 1.94 1.07) = 6.988% kept HN LEU 73 - HG12 ILE 19 5.000% * 6.2440% (0.26 1.74 6.58) = 6.244% kept HN ILE 19 - HG LEU 73 5.000% * 4.7768% (0.18 1.98 6.58) = 4.777% kept HN VAL 42 - HG LEU 73 5.000% * 4.7319% (0.80 0.43 1.66) = 4.732% kept HN ILE 19 - HG12 ILE 19 5.000% * 4.5282% (0.06 5.76 138.37) = 4.528% kept HN VAL 42 - HG LEU 40 5.000% * 3.9205% (0.15 1.91 1.16) = 3.920% kept HN LYS+ 106 - HG12 ILE 19 5.000% * 2.6974% (0.26 0.75 0.02) = 2.697% kept HN LEU 73 - HG LEU 80 5.000% * 0.7250% (0.10 0.54 0.02) = 0.725% HN LYS+ 106 - HG LEU 40 5.000% * 0.4870% (0.15 0.24 0.02) = 0.487% HN VAL 42 - HG LEU 80 5.000% * 0.4751% (0.10 0.35 0.02) = 0.475% HN LEU 73 - HG LEU 40 5.000% * 0.0411% (0.15 0.02 0.02) = 0.041% HN LYS+ 106 - HG LEU 80 5.000% * 0.0268% (0.10 0.02 0.02) = 0.027% HN ILE 19 - HG LEU 40 5.000% * 0.0090% (0.03 0.02 0.02) = 0.009% HN LYS+ 106 - HG LEU 115 5.000% * 0.0061% (0.02 0.02 0.02) = 0.006% HN VAL 42 - HG LEU 115 5.000% * 0.0061% (0.02 0.02 0.02) = 0.006% HN LEU 73 - HG LEU 115 5.000% * 0.0061% (0.02 0.02 0.02) = 0.006% HN ILE 19 - HG LEU 80 5.000% * 0.0059% (0.02 0.02 0.02) = 0.006% HN ILE 19 - HG LEU 115 5.000% * 0.0013% (0.00 0.02 0.02) = 0.001% Peak 2894 (8.13, 1.44, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.279, support = 1.23, residual support = 2.13: HN LEU 71 - HG LEU 73 10.000% * 62.5692% (0.28 1.52 2.82) = 62.569% kept HN LEU 71 - HG12 ILE 19 10.000% * 13.8190% (0.09 1.03 1.98) = 13.819% kept HN THR 26 - HG LEU 73 10.000% * 10.1757% (0.84 0.08 0.02) = 10.176% kept HN LEU 71 - HG LEU 40 10.000% * 9.9263% (0.05 1.30 0.84) = 9.926% kept HN THR 26 - HG LEU 40 10.000% * 1.7496% (0.16 0.08 0.02) = 1.750% kept HN THR 26 - HG12 ILE 19 10.000% * 0.8065% (0.27 0.02 0.02) = 0.806% HN LEU 71 - HG LEU 115 10.000% * 0.4848% (0.01 0.43 0.02) = 0.485% HN THR 26 - HG LEU 80 10.000% * 0.3005% (0.10 0.02 0.02) = 0.300% HN LEU 71 - HG LEU 80 10.000% * 0.1000% (0.03 0.02 0.02) = 0.100% HN THR 26 - HG LEU 115 10.000% * 0.0685% (0.02 0.02 0.02) = 0.068% Peak 2895 (8.97, 0.78, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 5.01, residual support = 87.5: HN LEU 73 - QD2 LEU 73 16.667% * 72.4114% (0.38 6.68 120.55) = 72.411% kept HN LYS+ 106 - QD2 LEU 73 16.667% * 19.0219% (1.00 0.66 0.39) = 19.022% kept HN VAL 42 - QD2 LEU 73 16.667% * 5.8125% (0.38 0.54 1.66) = 5.812% kept HN LEU 73 - HG3 LYS+ 121 16.667% * 2.4837% (0.13 0.67 0.24) = 2.484% kept HN LYS+ 106 - HG3 LYS+ 121 16.667% * 0.1967% (0.34 0.02 0.02) = 0.197% HN VAL 42 - HG3 LYS+ 121 16.667% * 0.0740% (0.13 0.02 0.02) = 0.074% Peak 2897 (8.50, 0.78, 24.39 ppm): 8 chemical-shift based assignments, quality = 0.488, support = 2.79, residual support = 9.57: HN LYS+ 112 - QD2 LEU 73 12.500% * 39.4479% (0.76 1.85 1.98) = 39.448% kept HN LYS+ 74 - QD2 LEU 73 12.500% * 36.2876% (0.25 5.21 24.09) = 36.288% kept HN LYS+ 112 - HG3 LYS+ 121 12.500% * 7.9084% (0.26 1.09 0.51) = 7.908% kept HN MET 11 - QD2 LEU 73 12.500% * 7.8870% (0.57 0.50 0.02) = 7.887% kept HN ASP- 78 - QD2 LEU 73 12.500% * 7.1403% (0.41 0.62 0.02) = 7.140% kept HN LYS+ 74 - HG3 LYS+ 121 12.500% * 1.1426% (0.09 0.48 0.18) = 1.143% kept HN MET 11 - HG3 LYS+ 121 12.500% * 0.1080% (0.19 0.02 0.02) = 0.108% HN ASP- 78 - HG3 LYS+ 121 12.500% * 0.0784% (0.14 0.02 0.02) = 0.078% Peak 2898 (8.50, 1.48, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.242, support = 4.42, residual support = 131.8: O HN LYS+ 74 - HB2 LYS+ 74 25.000% * 81.2684% (0.20 10.0 5.23 162.06) = 81.268% kept HN ASP- 78 - HB2 LYS+ 74 25.000% * 9.2897% (0.33 1.0 1.39 0.74) = 9.290% kept HN MET 11 - HB2 LYS+ 74 25.000% * 5.4236% (0.45 1.0 0.59 0.02) = 5.424% kept HN LYS+ 112 - HB2 LYS+ 74 25.000% * 4.0183% (0.61 1.0 0.32 0.02) = 4.018% kept Peak 2899 (8.51, 1.41, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.516, support = 3.1, residual support = 14.7: HN VAL 75 - HB3 LYS+ 74 25.000% * 66.5159% (0.41 4.30 21.84) = 66.516% kept HN ASP- 78 - HB3 LYS+ 74 25.000% * 25.8581% (0.87 0.79 0.74) = 25.858% kept HN MET 11 - HB3 LYS+ 74 25.000% * 3.8764% (0.18 0.59 0.02) = 3.876% kept HN LYS+ 112 - HB3 LYS+ 74 25.000% * 3.7496% (0.31 0.32 0.02) = 3.750% kept Peak 2900 (8.52, 1.24, 25.23 ppm): 4 chemical-shift based assignments, quality = 0.844, support = 4.79, residual support = 18.4: HN VAL 75 - HG2 LYS+ 74 25.000% * 83.6846% (0.84 5.56 21.84) = 83.685% kept HN ASP- 78 - HG2 LYS+ 74 25.000% * 14.6196% (0.98 0.83 0.74) = 14.620% kept HN ASP- 78 - HG3 LYS+ 111 25.000% * 1.6635% (0.10 0.88 0.98) = 1.664% kept HN VAL 75 - HG3 LYS+ 111 25.000% * 0.0322% (0.09 0.02 0.02) = 0.032% Peak 2901 (0.45, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.832, support = 0.985, residual support = 0.875: QG1 VAL 75 - HA THR 77 50.000% * 98.4743% (0.84 1.00 0.89) = 98.474% kept QD1 LEU 115 - HA THR 77 50.000% * 1.5257% (0.65 0.02 0.02) = 1.526% kept Peak 2902 (8.53, 2.78, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 3.79, residual support = 37.0: O HN ASP- 78 - HB3 ASP- 78 50.000% * 99.9053% (0.95 10.0 3.79 37.00) = 99.905% kept HN VAL 75 - HB3 ASP- 78 50.000% * 0.0947% (0.90 1.0 0.02 2.46) = 0.095% Peak 2903 (8.53, 2.91, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 5.41, residual support = 37.0: O HN ASP- 78 - HB2 ASP- 78 50.000% * 99.9053% (0.95 10.0 5.41 37.00) = 99.905% kept HN VAL 75 - HB2 ASP- 78 50.000% * 0.0947% (0.90 1.0 0.02 2.46) = 0.095% Peak 2904 (2.14, 4.27, 58.55 ppm): 6 chemical-shift based assignments, quality = 0.992, support = 4.4, residual support = 47.7: O T HB3 GLU- 79 - HA GLU- 79 16.667% * 99.1581% (1.00 10.0 10.00 4.44 48.13) = 99.158% kept T HB2 GLN 90 - HA GLU- 79 16.667% * 0.6014% (0.61 1.0 10.00 0.02 0.02) = 0.601% QB GLU- 36 - HA GLU- 79 16.667% * 0.0983% (0.99 1.0 1.00 0.02 0.02) = 0.098% HB3 GLU- 29 - HA GLU- 79 16.667% * 0.0794% (0.80 1.0 1.00 0.02 0.02) = 0.079% HG3 GLU- 29 - HA GLU- 79 16.667% * 0.0408% (0.41 1.0 1.00 0.02 0.02) = 0.041% HG3 GLU- 100 - HA GLU- 79 16.667% * 0.0221% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 2905 (2.38, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.974, support = 3.2, residual support = 47.3: O QG GLU- 79 - HB3 GLU- 79 8.333% * 98.2550% (0.98 10.0 3.25 48.13) = 98.255% kept QG GLN 32 - HB3 GLU- 79 8.333% * 1.4207% (0.76 1.0 0.37 1.11) = 1.421% kept HB2 GLU- 100 - HB3 GLU- 79 8.333% * 0.0689% (0.69 1.0 0.02 0.02) = 0.069% HB2 GLN 116 - HB3 GLU- 79 8.333% * 0.0568% (0.57 1.0 0.02 0.02) = 0.057% HB3 PHE 97 - HB3 GLU- 79 8.333% * 0.0412% (0.41 1.0 0.02 0.02) = 0.041% QG GLU- 79 - HB2 GLN 90 8.333% * 0.0365% (0.36 1.0 0.02 0.02) = 0.037% QG GLN 32 - HB2 GLN 90 8.333% * 0.0285% (0.28 1.0 0.02 0.02) = 0.028% HB2 GLU- 100 - HB2 GLN 90 8.333% * 0.0256% (0.26 1.0 0.02 0.02) = 0.026% HB VAL 107 - HB3 GLU- 79 8.333% * 0.0223% (0.22 1.0 0.02 0.02) = 0.022% HB2 GLN 116 - HB2 GLN 90 8.333% * 0.0211% (0.21 1.0 0.02 0.02) = 0.021% HB3 PHE 97 - HB2 GLN 90 8.333% * 0.0153% (0.15 1.0 0.02 0.02) = 0.015% HB VAL 107 - HB2 GLN 90 8.333% * 0.0083% (0.08 1.0 0.02 0.02) = 0.008% Peak 2906 (2.90, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.746, support = 2.76, residual support = 10.8: HB2 ASP- 78 - HB3 GLU- 79 8.333% * 57.4254% (0.76 1.00 4.25 18.53) = 57.425% kept HB2 ASP- 76 - HB3 GLU- 79 8.333% * 18.0440% (1.00 1.00 1.02 0.54) = 18.044% kept HB2 ASN 69 - HB3 GLU- 79 8.333% * 10.3822% (0.97 1.00 0.61 0.22) = 10.382% kept T HB2 ASN 28 - HB3 GLU- 79 8.333% * 8.9442% (0.18 10.00 0.29 0.02) = 8.944% kept QE LYS+ 33 - HB3 GLU- 79 8.333% * 4.4871% (0.25 1.00 1.02 0.11) = 4.487% kept T HB2 ASN 28 - HB2 GLN 90 8.333% * 0.2301% (0.07 10.00 0.02 0.02) = 0.230% HB2 ASP- 76 - HB2 GLN 90 8.333% * 0.1311% (0.37 1.00 0.02 0.02) = 0.131% HB2 ASN 69 - HB2 GLN 90 8.333% * 0.1268% (0.36 1.00 0.02 0.02) = 0.127% HB2 ASP- 78 - HB2 GLN 90 8.333% * 0.1004% (0.28 1.00 0.02 0.02) = 0.100% QE LYS+ 66 - HB3 GLU- 79 8.333% * 0.0700% (0.20 1.00 0.02 0.02) = 0.070% QE LYS+ 33 - HB2 GLN 90 8.333% * 0.0328% (0.09 1.00 0.02 0.02) = 0.033% QE LYS+ 66 - HB2 GLN 90 8.333% * 0.0260% (0.07 1.00 0.02 0.02) = 0.026% Peak 2907 (4.26, 2.14, 31.53 ppm): 20 chemical-shift based assignments, quality = 0.792, support = 4.39, residual support = 47.6: O T HA GLU- 79 - HB3 GLU- 79 5.000% * 98.8585% (0.80 10.0 10.00 4.44 48.13) = 98.858% kept T HA GLU- 79 - HB2 GLN 90 5.000% * 0.3673% (0.30 1.0 10.00 0.02 0.02) = 0.367% HA ALA 57 - HB3 GLU- 79 5.000% * 0.1210% (0.98 1.0 1.00 0.02 0.02) = 0.121% HA1 GLY 51 - HB3 GLU- 79 5.000% * 0.1168% (0.95 1.0 1.00 0.02 0.02) = 0.117% HA THR 39 - HB3 GLU- 79 5.000% * 0.1071% (0.87 1.0 1.00 0.02 0.02) = 0.107% HA ILE 103 - HB3 GLU- 79 5.000% * 0.0508% (0.41 1.0 1.00 0.02 0.02) = 0.051% HA ALA 57 - HB2 GLN 90 5.000% * 0.0450% (0.36 1.0 1.00 0.02 0.02) = 0.045% HA1 GLY 51 - HB2 GLN 90 5.000% * 0.0434% (0.35 1.0 1.00 0.02 0.02) = 0.043% HA THR 39 - HB2 GLN 90 5.000% * 0.0398% (0.32 1.0 1.00 0.02 0.02) = 0.040% HB THR 77 - HB3 GLU- 79 5.000% * 0.0381% (0.31 1.0 1.00 0.02 0.02) = 0.038% HA SER 85 - HB3 GLU- 79 5.000% * 0.0381% (0.31 1.0 1.00 0.02 0.02) = 0.038% HA SER 117 - HB3 GLU- 79 5.000% * 0.0343% (0.28 1.0 1.00 0.02 0.02) = 0.034% HA ASP- 44 - HB3 GLU- 79 5.000% * 0.0308% (0.25 1.0 1.00 0.02 0.02) = 0.031% HA MET 11 - HB3 GLU- 79 5.000% * 0.0275% (0.22 1.0 1.00 0.02 0.02) = 0.027% HA ILE 103 - HB2 GLN 90 5.000% * 0.0189% (0.15 1.0 1.00 0.02 0.88) = 0.019% HA SER 85 - HB2 GLN 90 5.000% * 0.0142% (0.11 1.0 1.00 0.02 0.02) = 0.014% HB THR 77 - HB2 GLN 90 5.000% * 0.0142% (0.11 1.0 1.00 0.02 0.02) = 0.014% HA SER 117 - HB2 GLN 90 5.000% * 0.0128% (0.10 1.0 1.00 0.02 0.02) = 0.013% HA ASP- 44 - HB2 GLN 90 5.000% * 0.0114% (0.09 1.0 1.00 0.02 0.02) = 0.011% HA MET 11 - HB2 GLN 90 5.000% * 0.0102% (0.08 1.0 1.00 0.02 0.02) = 0.010% Peak 2908 (4.47, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.27, support = 3.56, residual support = 71.1: O T HA GLN 90 - HB2 GLN 90 8.333% * 88.0433% (0.27 10.0 10.00 3.77 78.85) = 88.043% kept HA ALA 91 - HB2 GLN 90 8.333% * 8.4050% (0.18 1.0 1.00 2.85 20.24) = 8.405% kept T HA GLN 90 - HB3 GLU- 79 8.333% * 2.3696% (0.73 1.0 10.00 0.02 0.02) = 2.370% kept HA ALA 110 - HB3 GLU- 79 8.333% * 0.2726% (0.84 1.0 1.00 0.02 0.02) = 0.273% HA VAL 107 - HB3 GLU- 79 8.333% * 0.2111% (0.65 1.0 1.00 0.02 0.02) = 0.211% HA PHE 55 - HB3 GLU- 79 8.333% * 0.1717% (0.53 1.0 1.00 0.02 0.02) = 0.172% HA ALA 91 - HB3 GLU- 79 8.333% * 0.1588% (0.49 1.0 1.00 0.02 0.02) = 0.159% HA ALA 110 - HB2 GLN 90 8.333% * 0.1013% (0.31 1.0 1.00 0.02 0.02) = 0.101% HA TRP 27 - HB3 GLU- 79 8.333% * 0.0907% (0.28 1.0 1.00 0.02 0.02) = 0.091% HA VAL 107 - HB2 GLN 90 8.333% * 0.0784% (0.24 1.0 1.00 0.02 0.02) = 0.078% HA PHE 55 - HB2 GLN 90 8.333% * 0.0638% (0.20 1.0 1.00 0.02 0.02) = 0.064% HA TRP 27 - HB2 GLN 90 8.333% * 0.0337% (0.10 1.0 1.00 0.02 1.01) = 0.034% Peak 2909 (2.90, 2.31, 31.53 ppm): 6 chemical-shift based assignments, quality = 0.798, support = 2.91, residual support = 11.6: HB2 ASP- 78 - HB2 GLU- 79 16.667% * 61.9956% (0.76 4.16 18.53) = 61.996% kept HB2 ASP- 76 - HB2 GLU- 79 16.667% * 19.9038% (1.00 1.02 0.54) = 19.904% kept HB2 ASN 69 - HB2 GLU- 79 16.667% * 11.5325% (0.97 0.61 0.22) = 11.532% kept QE LYS+ 33 - HB2 GLU- 79 16.667% * 4.5503% (0.25 0.94 0.11) = 4.550% kept HB2 ASN 28 - HB2 GLU- 79 16.667% * 1.9406% (0.18 0.57 0.02) = 1.941% kept QE LYS+ 66 - HB2 GLU- 79 16.667% * 0.0772% (0.20 0.02 0.02) = 0.077% Peak 2910 (8.07, 2.31, 31.53 ppm): 5 chemical-shift based assignments, quality = 0.674, support = 3.3, residual support = 12.8: HN LEU 80 - HB2 GLU- 79 20.000% * 57.7826% (0.61 4.73 20.42) = 57.783% kept HN ALA 34 - HB2 GLU- 79 20.000% * 24.0548% (0.73 1.65 3.25) = 24.055% kept HN GLN 32 - HB2 GLU- 79 20.000% * 17.1234% (0.87 0.98 1.11) = 17.123% kept HN CYS 53 - HB2 GLU- 79 20.000% * 0.8434% (0.38 0.11 0.02) = 0.843% HN SER 85 - HB2 GLU- 79 20.000% * 0.1959% (0.49 0.02 0.02) = 0.196% Peak 2911 (8.07, 2.14, 31.53 ppm): 10 chemical-shift based assignments, quality = 0.667, support = 3.4, residual support = 12.0: HN LEU 80 - HB3 GLU- 79 10.000% * 53.0843% (0.61 4.84 20.42) = 53.084% kept HN ALA 34 - HB3 GLU- 79 10.000% * 30.5055% (0.73 2.32 3.25) = 30.505% kept HN GLN 32 - HB3 GLU- 79 10.000% * 12.9956% (0.87 0.83 1.11) = 12.996% kept HN CYS 53 - HB3 GLU- 79 10.000% * 2.8271% (0.38 0.42 0.02) = 2.827% kept HN SER 85 - HB3 GLU- 79 10.000% * 0.1760% (0.49 0.02 0.02) = 0.176% HN GLN 32 - HB2 GLN 90 10.000% * 0.1166% (0.32 0.02 0.02) = 0.117% HN ALA 34 - HB2 GLN 90 10.000% * 0.0976% (0.27 0.02 0.02) = 0.098% HN LEU 80 - HB2 GLN 90 10.000% * 0.0815% (0.23 0.02 0.02) = 0.081% HN SER 85 - HB2 GLN 90 10.000% * 0.0654% (0.18 0.02 0.02) = 0.065% HN CYS 53 - HB2 GLN 90 10.000% * 0.0504% (0.14 0.02 0.02) = 0.050% Peak 2912 (8.61, 2.14, 31.53 ppm): 8 chemical-shift based assignments, quality = 0.233, support = 5.2, residual support = 74.8: O HN GLN 90 - HB2 GLN 90 12.500% * 94.8019% (0.23 10.0 5.48 78.85) = 94.802% kept HN ILE 103 - HB2 GLN 90 12.500% * 2.0764% (0.30 1.0 0.33 0.88) = 2.076% kept HN ILE 103 - HB3 GLU- 79 12.500% * 1.6878% (0.80 1.0 0.10 0.02) = 1.688% kept HN GLY 109 - HB2 GLN 90 12.500% * 0.7125% (0.33 1.0 0.10 0.02) = 0.712% HN GLY 109 - HB3 GLU- 79 12.500% * 0.3773% (0.90 1.0 0.02 0.02) = 0.377% HN GLN 90 - HB3 GLU- 79 12.500% * 0.2551% (0.61 1.0 0.02 0.02) = 0.255% HE1 HIS 22 - HB3 GLU- 79 12.500% * 0.0649% (0.15 1.0 0.02 0.02) = 0.065% HE1 HIS 22 - HB2 GLN 90 12.500% * 0.0241% (0.06 1.0 0.02 0.02) = 0.024% Peak 2913 (8.07, 2.38, 37.37 ppm): 5 chemical-shift based assignments, quality = 0.675, support = 3.24, residual support = 11.5: HN LEU 80 - QG GLU- 79 20.000% * 50.8206% (0.61 4.72 20.42) = 50.821% kept HN ALA 34 - QG GLU- 79 20.000% * 28.8369% (0.73 2.24 3.25) = 28.837% kept HN GLN 32 - QG GLU- 79 20.000% * 16.5832% (0.87 1.08 1.11) = 16.583% kept HN CYS 53 - QG GLU- 79 20.000% * 3.5864% (0.38 0.54 0.02) = 3.586% kept HN SER 85 - QG GLU- 79 20.000% * 0.1728% (0.49 0.02 0.02) = 0.173% Peak 2914 (8.06, 4.27, 58.55 ppm): 4 chemical-shift based assignments, quality = 0.436, support = 4.01, residual support = 14.6: O HN LEU 80 - HA GLU- 79 25.000% * 68.5079% (0.28 10.0 4.99 20.42) = 68.508% kept HN GLN 32 - HA GLU- 79 25.000% * 20.5354% (1.00 1.0 1.67 1.11) = 20.535% kept HN ALA 34 - HA GLU- 79 25.000% * 10.7509% (0.38 1.0 2.33 3.25) = 10.751% kept HN SER 85 - HA GLU- 79 25.000% * 0.2058% (0.84 1.0 0.02 0.02) = 0.206% Peak 2915 (1.40, 0.59, 24.39 ppm): 15 chemical-shift based assignments, quality = 0.712, support = 3.92, residual support = 55.9: O HB2 LEU 80 - QD2 LEU 80 6.667% * 71.1035% (0.87 10.0 1.00 3.89 56.41) = 71.103% kept O HG LEU 80 - QD2 LEU 80 6.667% * 27.9608% (0.34 10.0 1.00 4.13 56.41) = 27.961% kept QB LEU 98 - QD2 LEU 80 6.667% * 0.3115% (0.97 1.0 1.00 0.08 0.02) = 0.312% T HB3 LEU 73 - QD2 LEU 80 6.667% * 0.2044% (0.25 1.0 10.00 0.02 0.02) = 0.204% HB3 LYS+ 74 - QD2 LEU 80 6.667% * 0.0803% (0.98 1.0 1.00 0.02 0.02) = 0.080% HD3 LYS+ 121 - QD2 LEU 80 6.667% * 0.0791% (0.97 1.0 1.00 0.02 0.02) = 0.079% QB ALA 12 - QD2 LEU 80 6.667% * 0.0626% (0.76 1.0 1.00 0.02 0.02) = 0.063% HG12 ILE 19 - QD2 LEU 80 6.667% * 0.0367% (0.45 1.0 1.00 0.02 0.02) = 0.037% HG3 LYS+ 33 - QD2 LEU 80 6.667% * 0.0308% (0.38 1.0 1.00 0.02 1.35) = 0.031% QB ALA 110 - QD2 LEU 80 6.667% * 0.0308% (0.38 1.0 1.00 0.02 0.02) = 0.031% HG3 LYS+ 65 - QD2 LEU 80 6.667% * 0.0253% (0.31 1.0 1.00 0.02 0.02) = 0.025% HB VAL 42 - QD2 LEU 80 6.667% * 0.0253% (0.31 1.0 1.00 0.02 0.02) = 0.025% HG3 LYS+ 102 - QD2 LEU 80 6.667% * 0.0182% (0.22 1.0 1.00 0.02 0.02) = 0.018% QB ALA 61 - QD2 LEU 80 6.667% * 0.0162% (0.20 1.0 1.00 0.02 0.02) = 0.016% HB2 LYS+ 112 - QD2 LEU 80 6.667% * 0.0144% (0.18 1.0 1.00 0.02 0.02) = 0.014% Peak 2916 (4.82, 0.59, 24.39 ppm): 5 chemical-shift based assignments, quality = 0.868, support = 4.05, residual support = 30.3: HA LEU 80 - QD2 LEU 80 20.000% * 51.6182% (0.87 5.73 56.41) = 51.618% kept HA THR 23 - QD2 LEU 80 20.000% * 24.9653% (0.99 2.42 2.42) = 24.965% kept HB THR 23 - QD2 LEU 80 20.000% * 18.6092% (0.73 2.47 2.42) = 18.609% kept HA ASP- 78 - QD2 LEU 80 20.000% * 4.7141% (0.80 0.57 3.03) = 4.714% kept HA ASP- 105 - QD2 LEU 80 20.000% * 0.0932% (0.45 0.02 0.02) = 0.093% Peak 2917 (7.32, 0.59, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.656, support = 3.16, residual support = 9.0: HE3 TRP 27 - QD2 LEU 80 16.667% * 40.1596% (0.92 2.83 4.52) = 40.160% kept HN LYS+ 81 - QD2 LEU 80 16.667% * 29.0496% (0.38 5.04 23.00) = 29.050% kept HN THR 23 - QD2 LEU 80 16.667% * 16.9109% (0.41 2.68 2.42) = 16.911% kept QD PHE 55 - QD2 LEU 80 16.667% * 10.6510% (0.87 0.80 0.78) = 10.651% kept QE PHE 95 - QD2 LEU 80 16.667% * 3.1873% (0.45 0.46 0.27) = 3.187% kept HN LEU 67 - QD2 LEU 80 16.667% * 0.0416% (0.14 0.02 0.02) = 0.042% Peak 2918 (9.19, 0.59, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.301, support = 2.08, residual support = 3.1: HN VAL 24 - QD2 LEU 80 50.000% * 90.5629% (0.31 2.27 3.42) = 90.563% kept HN VAL 43 - QD2 LEU 80 50.000% * 9.4371% (0.22 0.33 0.02) = 9.437% kept Peak 2919 (7.32, 0.56, 25.66 ppm): 12 chemical-shift based assignments, quality = 0.37, support = 2.45, residual support = 11.4: HN LYS+ 81 - QD1 LEU 80 8.333% * 43.7890% (0.24 4.42 23.00) = 43.789% kept QD PHE 55 - QD1 LEU 80 8.333% * 20.3413% (0.56 0.89 0.78) = 20.341% kept HE3 TRP 27 - QD1 LEU 80 8.333% * 17.1076% (0.60 0.70 4.52) = 17.108% kept HN THR 23 - QD1 LEU 80 8.333% * 14.7978% (0.27 1.36 2.42) = 14.798% kept QE PHE 95 - QD1 LEU 80 8.333% * 2.9368% (0.29 0.25 0.27) = 2.937% kept HE3 TRP 27 - QD2 LEU 98 8.333% * 0.2792% (0.34 0.02 0.02) = 0.279% QD PHE 55 - QD2 LEU 98 8.333% * 0.2624% (0.32 0.02 0.02) = 0.262% QE PHE 95 - QD2 LEU 98 8.333% * 0.1356% (0.17 0.02 0.02) = 0.136% HN THR 23 - QD2 LEU 98 8.333% * 0.1244% (0.15 0.02 0.02) = 0.124% HN LYS+ 81 - QD2 LEU 98 8.333% * 0.1135% (0.14 0.02 0.02) = 0.114% HN LEU 67 - QD1 LEU 80 8.333% * 0.0714% (0.09 0.02 0.02) = 0.071% HN LEU 67 - QD2 LEU 98 8.333% * 0.0409% (0.05 0.02 0.02) = 0.041% Peak 2920 (7.30, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.771, support = 4.01, residual support = 69.8: HN LYS+ 81 - QG LYS+ 81 6.667% * 80.9344% (0.87 4.75 85.60) = 80.934% kept HN LYS+ 81 - HG2 LYS+ 33 6.667% * 10.8555% (0.42 1.33 4.87) = 10.855% kept QD PHE 55 - QG LYS+ 81 6.667% * 2.6872% (0.38 0.36 0.02) = 2.687% kept HE3 TRP 27 - QG LYS+ 81 6.667% * 2.5909% (0.45 0.29 0.02) = 2.591% kept HE3 TRP 27 - HG2 LYS+ 33 6.667% * 1.0760% (0.21 0.26 0.02) = 1.076% kept HN LYS+ 81 - HG2 LYS+ 106 6.667% * 0.9868% (0.19 0.26 0.02) = 0.987% QD PHE 60 - HG2 LYS+ 33 6.667% * 0.3846% (0.25 0.08 0.02) = 0.385% QD PHE 60 - QG LYS+ 81 6.667% * 0.2068% (0.53 0.02 0.02) = 0.207% QD PHE 55 - HG2 LYS+ 33 6.667% * 0.0706% (0.18 0.02 0.02) = 0.071% HN LYS+ 66 - QG LYS+ 81 6.667% * 0.0532% (0.14 0.02 0.37) = 0.053% QD PHE 60 - HG2 LYS+ 106 6.667% * 0.0455% (0.12 0.02 0.02) = 0.046% HE3 TRP 27 - HG2 LYS+ 106 6.667% * 0.0388% (0.10 0.02 0.02) = 0.039% QD PHE 55 - HG2 LYS+ 106 6.667% * 0.0325% (0.08 0.02 0.02) = 0.032% HN LYS+ 66 - HG2 LYS+ 33 6.667% * 0.0255% (0.06 0.02 0.02) = 0.025% HN LYS+ 66 - HG2 LYS+ 106 6.667% * 0.0117% (0.03 0.02 0.02) = 0.012% Peak 2921 (8.00, 1.56, 25.02 ppm): 9 chemical-shift based assignments, quality = 0.613, support = 0.498, residual support = 0.246: HN GLU- 79 - QG LYS+ 81 11.111% * 91.7595% (0.65 0.54 0.27) = 91.760% kept HN VAL 70 - QG LYS+ 81 11.111% * 2.1522% (0.41 0.02 0.02) = 2.152% kept HN GLU- 79 - HG2 LYS+ 33 11.111% * 1.6215% (0.31 0.02 0.11) = 1.621% kept HN THR 94 - QG LYS+ 81 11.111% * 1.3054% (0.25 0.02 0.02) = 1.305% kept HN VAL 70 - HG2 LYS+ 33 11.111% * 1.0305% (0.20 0.02 0.02) = 1.030% kept HN GLU- 79 - HG2 LYS+ 106 11.111% * 0.7452% (0.14 0.02 0.02) = 0.745% HN THR 94 - HG2 LYS+ 33 11.111% * 0.6250% (0.12 0.02 0.02) = 0.625% HN VAL 70 - HG2 LYS+ 106 11.111% * 0.4736% (0.09 0.02 0.02) = 0.474% HN THR 94 - HG2 LYS+ 106 11.111% * 0.2872% (0.05 0.02 0.41) = 0.287% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2922 (7.32, 1.87, 32.96 ppm): 12 chemical-shift based assignments, quality = 0.438, support = 4.89, residual support = 74.7: O HN LYS+ 81 - QB LYS+ 81 8.333% * 87.2838% (0.38 10.0 5.51 85.60) = 87.284% kept QD PHE 55 - QB LYS+ 81 8.333% * 6.4927% (0.87 1.0 0.64 0.02) = 6.493% kept HE3 TRP 27 - QB LYS+ 81 8.333% * 5.9079% (0.92 1.0 0.55 0.02) = 5.908% kept QE PHE 95 - QB LYS+ 81 8.333% * 0.1043% (0.45 1.0 0.02 0.02) = 0.104% HN THR 23 - QB LYS+ 81 8.333% * 0.0956% (0.41 1.0 0.02 0.02) = 0.096% HN LEU 67 - QB LYS+ 81 8.333% * 0.0315% (0.14 1.0 0.02 0.64) = 0.031% HE3 TRP 27 - HB3 PRO 52 8.333% * 0.0246% (0.11 1.0 0.02 0.02) = 0.025% QD PHE 55 - HB3 PRO 52 8.333% * 0.0231% (0.10 1.0 0.02 0.02) = 0.023% QE PHE 95 - HB3 PRO 52 8.333% * 0.0120% (0.05 1.0 0.02 0.02) = 0.012% HN THR 23 - HB3 PRO 52 8.333% * 0.0110% (0.05 1.0 0.02 0.02) = 0.011% HN LYS+ 81 - HB3 PRO 52 8.333% * 0.0100% (0.04 1.0 0.02 0.02) = 0.010% HN LEU 67 - HB3 PRO 52 8.333% * 0.0036% (0.02 1.0 0.02 0.02) = 0.004% Peak 2923 (7.30, 4.10, 60.05 ppm): 5 chemical-shift based assignments, quality = 0.853, support = 4.88, residual support = 83.0: O HN LYS+ 81 - HA LYS+ 81 20.000% * 96.9944% (0.87 10.0 5.01 85.60) = 96.994% kept HE3 TRP 27 - HA LYS+ 81 20.000% * 1.4849% (0.45 1.0 0.59 0.02) = 1.485% kept QD PHE 55 - HA LYS+ 81 20.000% * 1.4467% (0.38 1.0 0.69 0.02) = 1.447% kept QD PHE 60 - HA LYS+ 81 20.000% * 0.0588% (0.53 1.0 0.02 0.02) = 0.059% HN LYS+ 66 - HA LYS+ 81 20.000% * 0.0151% (0.14 1.0 0.02 0.37) = 0.015% Peak 2924 (4.83, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.569, support = 2.51, residual support = 10.1: HA LEU 80 - QG LYS+ 81 6.667% * 43.3444% (0.38 4.62 23.00) = 43.344% kept HA ASP- 78 - QG LYS+ 81 6.667% * 24.6332% (0.98 1.00 0.26) = 24.633% kept HA ASP- 78 - HG2 LYS+ 33 6.667% * 12.9385% (0.47 1.10 0.11) = 12.939% kept HA THR 23 - QG LYS+ 81 6.667% * 11.6308% (0.76 0.61 0.02) = 11.631% kept HB THR 23 - QG LYS+ 81 6.667% * 3.6938% (0.25 0.59 0.02) = 3.694% kept HA LEU 80 - HG2 LYS+ 33 6.667% * 3.1244% (0.18 0.70 1.35) = 3.124% kept HA THR 23 - HG2 LYS+ 33 6.667% * 0.1831% (0.37 0.02 0.02) = 0.183% HA ASP- 78 - HG2 LYS+ 106 6.667% * 0.1079% (0.22 0.02 0.02) = 0.108% HA THR 23 - HG2 LYS+ 106 6.667% * 0.0841% (0.17 0.02 0.02) = 0.084% HA PHE 45 - QG LYS+ 81 6.667% * 0.0772% (0.15 0.02 0.02) = 0.077% HB THR 23 - HG2 LYS+ 33 6.667% * 0.0597% (0.12 0.02 0.02) = 0.060% HA LEU 80 - HG2 LYS+ 106 6.667% * 0.0413% (0.08 0.02 0.02) = 0.041% HA PHE 45 - HG2 LYS+ 33 6.667% * 0.0370% (0.07 0.02 0.02) = 0.037% HB THR 23 - HG2 LYS+ 106 6.667% * 0.0275% (0.05 0.02 0.02) = 0.027% HA PHE 45 - HG2 LYS+ 106 6.667% * 0.0170% (0.03 0.02 0.02) = 0.017% Peak 2925 (9.48, 3.99, 61.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2926 (8.66, 3.85, 61.93 ppm): 3 chemical-shift based assignments, quality = 0.436, support = 3.15, residual support = 28.3: O HN SER 82 - HB3 SER 82 33.333% * 95.3097% (0.41 10.0 3.28 29.68) = 95.310% kept HN GLY 16 - HB3 SER 82 33.333% * 4.4631% (0.98 1.0 0.39 0.02) = 4.463% kept HN SER 117 - HB3 SER 82 33.333% * 0.2272% (0.98 1.0 0.02 0.02) = 0.227% Peak 2927 (6.62, 3.99, 61.93 ppm): 12 chemical-shift based assignments, quality = 0.377, support = 3.06, residual support = 12.6: O HN TRP 49 - HA SER 48 8.333% * 85.1848% (0.40 10.0 3.08 13.07) = 85.185% kept HN VAL 83 - HB2 SER 82 8.333% * 9.8977% (0.24 1.0 3.91 14.97) = 9.898% kept HN CYS 50 - HA SER 48 8.333% * 4.3439% (0.36 1.0 1.13 0.02) = 4.344% kept HN TRP 49 - HB2 SER 82 8.333% * 0.1551% (0.72 1.0 0.02 0.02) = 0.155% HN CYS 50 - HB2 SER 82 8.333% * 0.1394% (0.65 1.0 0.02 0.02) = 0.139% HE22 GLN 30 - HB2 SER 82 8.333% * 0.0692% (0.32 1.0 0.02 0.02) = 0.069% HN TRP 49 - HA VAL 70 8.333% * 0.0539% (0.25 1.0 0.02 0.02) = 0.054% HN CYS 50 - HA VAL 70 8.333% * 0.0484% (0.23 1.0 0.02 0.02) = 0.048% HE22 GLN 30 - HA SER 48 8.333% * 0.0380% (0.18 1.0 0.02 0.02) = 0.038% HN VAL 83 - HA SER 48 8.333% * 0.0278% (0.13 1.0 0.02 0.02) = 0.028% HE22 GLN 30 - HA VAL 70 8.333% * 0.0240% (0.11 1.0 0.02 0.02) = 0.024% HN VAL 83 - HA VAL 70 8.333% * 0.0176% (0.08 1.0 0.02 0.02) = 0.018% Peak 2928 (8.66, 3.99, 61.93 ppm): 9 chemical-shift based assignments, quality = 0.385, support = 3.87, residual support = 29.4: O HN SER 82 - HB2 SER 82 11.111% * 99.0159% (0.39 10.0 3.91 29.68) = 99.016% kept HN SER 117 - HB2 SER 82 11.111% * 0.2361% (0.93 1.0 0.02 0.02) = 0.236% HN GLY 16 - HB2 SER 82 11.111% * 0.2361% (0.93 1.0 0.02 0.02) = 0.236% HN GLY 16 - HA SER 48 11.111% * 0.1296% (0.51 1.0 0.02 0.02) = 0.130% HN SER 117 - HA SER 48 11.111% * 0.1296% (0.51 1.0 0.02 0.02) = 0.130% HN GLY 16 - HA VAL 70 11.111% * 0.0820% (0.32 1.0 0.02 0.02) = 0.082% HN SER 117 - HA VAL 70 11.111% * 0.0820% (0.32 1.0 0.02 0.02) = 0.082% HN SER 82 - HA SER 48 11.111% * 0.0544% (0.21 1.0 0.02 0.02) = 0.054% HN SER 82 - HA VAL 70 11.111% * 0.0344% (0.14 1.0 0.02 0.02) = 0.034% Peak 2929 (7.56, 1.66, 32.03 ppm): 4 chemical-shift based assignments, quality = 0.431, support = 5.05, residual support = 29.9: HN ALA 84 - HB VAL 83 25.000% * 98.7637% (0.44 5.12 30.23) = 98.764% kept HE21 GLN 32 - HB VAL 83 25.000% * 0.7113% (0.80 0.02 0.02) = 0.711% HN LYS+ 111 - HB VAL 83 25.000% * 0.3861% (0.44 0.02 0.02) = 0.386% HN ILE 56 - HB VAL 83 25.000% * 0.1389% (0.16 0.02 0.02) = 0.139% Peak 2930 (6.60, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.645, support = 4.63, residual support = 70.4: O HN VAL 83 - HB VAL 83 33.333% * 98.9927% (0.65 10.0 4.68 71.09) = 98.993% kept HN TRP 49 - HB VAL 83 33.333% * 0.8709% (0.25 1.0 0.46 0.02) = 0.871% HN CYS 50 - HB VAL 83 33.333% * 0.1363% (0.90 1.0 0.02 0.02) = 0.136% Peak 2931 (7.61, 3.68, 55.33 ppm): 5 chemical-shift based assignments, quality = 0.744, support = 0.02, residual support = 0.0313: HZ2 TRP 87 - HA ALA 84 20.000% * 31.7530% (0.96 0.02 0.02) = 31.753% kept HD21 ASN 28 - HA ALA 84 20.000% * 30.7120% (0.93 0.02 0.02) = 30.712% kept QE PHE 60 - HA ALA 84 20.000% * 16.7431% (0.51 0.02 0.02) = 16.743% kept HN LEU 63 - HA ALA 84 20.000% * 11.9438% (0.36 0.02 0.11) = 11.944% kept HN ILE 56 - HA ALA 84 20.000% * 8.8482% (0.27 0.02 0.02) = 8.848% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2932 (6.69, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.807, support = 0.504, residual support = 0.302: QD PHE 72 - HA ALA 84 33.333% * 59.2803% (0.93 0.61 0.29) = 59.280% kept QE PHE 45 - HA ALA 84 33.333% * 22.8719% (0.81 0.27 0.34) = 22.872% kept HZ PHE 72 - HA ALA 84 33.333% * 17.8478% (0.40 0.43 0.29) = 17.848% kept Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2933 (1.74, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.895, support = 1.44, residual support = 12.4: HB ILE 89 - HA ALA 84 33.333% * 96.0097% (0.91 1.50 12.88) = 96.010% kept HB3 LYS+ 99 - HA ALA 84 33.333% * 3.3836% (0.55 0.09 0.02) = 3.384% kept QG1 ILE 56 - HA ALA 84 33.333% * 0.6067% (0.43 0.02 0.02) = 0.607% Peak 2934 (0.10, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.796, support = 3.34, residual support = 19.2: QD1 ILE 89 - HA ALA 84 33.333% * 61.0188% (0.89 3.62 12.88) = 61.019% kept QG2 VAL 83 - HA ALA 84 33.333% * 37.5499% (0.66 3.00 30.23) = 37.550% kept QD2 LEU 31 - HA ALA 84 33.333% * 1.4313% (0.24 0.31 0.47) = 1.431% kept Peak 2935 (-0.06, 3.68, 55.33 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 2.96, residual support = 12.9: HG13 ILE 89 - HA ALA 84 100.000% *100.0000% (0.55 2.96 12.88) = 100.000% kept Peak 2936 (0.10, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.595, support = 2.7, residual support = 12.5: QD1 ILE 89 - QB ALA 84 33.333% * 38.8164% (0.89 1.00 3.75 12.88) = 38.816% kept T QD2 LEU 31 - QB ALA 84 33.333% * 36.9461% (0.24 10.00 1.32 0.47) = 36.946% kept QG2 VAL 83 - QB ALA 84 33.333% * 24.2375% (0.66 1.00 3.14 30.23) = 24.238% kept Peak 2937 (-0.06, 1.35, 18.25 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 3.01, residual support = 12.9: HG13 ILE 89 - QB ALA 84 100.000% *100.0000% (0.55 3.01 12.88) = 100.000% kept Peak 2938 (6.86, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 0.411, residual support = 0.307: QD PHE 45 - QB ALA 84 33.333% * 85.6333% (0.87 0.42 0.34) = 85.633% kept HD2 HIS 122 - QB ALA 84 33.333% * 13.6720% (0.17 0.35 0.14) = 13.672% kept HE22 GLN 116 - QB ALA 84 33.333% * 0.6947% (0.15 0.02 0.02) = 0.695% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2939 (6.64, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.662, support = 0.055, residual support = 0.02: HN TRP 49 - QB ALA 84 33.333% * 61.0956% (0.59 0.08 0.02) = 61.096% kept HE22 GLN 30 - QB ALA 84 33.333% * 25.1782% (0.93 0.02 0.02) = 25.178% kept HD22 ASN 69 - QB ALA 84 33.333% * 13.7263% (0.51 0.02 0.02) = 13.726% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2940 (8.05, 3.96, 63.04 ppm): 12 chemical-shift based assignments, quality = 0.988, support = 3.03, residual support = 16.2: O HN SER 85 - QB SER 85 8.333% * 98.4570% (0.99 10.0 3.07 16.46) = 98.457% kept HN GLN 32 - QB SER 85 8.333% * 1.4142% (0.87 1.0 0.33 0.02) = 1.414% kept HN SER 85 - QB SER 48 8.333% * 0.0240% (0.24 1.0 0.02 0.02) = 0.024% HN THR 94 - QB SER 85 8.333% * 0.0221% (0.22 1.0 0.02 0.02) = 0.022% HN GLN 32 - QB SER 48 8.333% * 0.0210% (0.21 1.0 0.02 0.02) = 0.021% HN ALA 34 - QB SER 85 8.333% * 0.0174% (0.18 1.0 0.02 0.02) = 0.017% HN SER 85 - QB SER 117 8.333% * 0.0152% (0.15 1.0 0.02 0.02) = 0.015% HN GLN 32 - QB SER 117 8.333% * 0.0133% (0.13 1.0 0.02 0.02) = 0.013% HN THR 94 - QB SER 48 8.333% * 0.0054% (0.05 1.0 0.02 0.02) = 0.005% HN ALA 34 - QB SER 48 8.333% * 0.0042% (0.04 1.0 0.02 0.02) = 0.004% HN THR 94 - QB SER 117 8.333% * 0.0034% (0.03 1.0 0.02 0.02) = 0.003% HN ALA 34 - QB SER 117 8.333% * 0.0027% (0.03 1.0 0.02 0.02) = 0.003% Peak 2941 (8.30, 3.96, 63.04 ppm): 18 chemical-shift based assignments, quality = 0.852, support = 2.54, residual support = 7.52: HN ASP- 86 - QB SER 85 5.556% * 76.1946% (0.87 3.19 9.82) = 76.195% kept HN GLN 30 - QB SER 85 5.556% * 11.9511% (0.80 0.54 0.33) = 11.951% kept HN GLU- 29 - QB SER 85 5.556% * 9.5307% (0.98 0.35 0.02) = 9.531% kept HE1 HIS 122 - QB SER 85 5.556% * 1.4380% (0.14 0.39 0.02) = 1.438% kept HN GLU- 29 - QB SER 48 5.556% * 0.1315% (0.24 0.02 0.02) = 0.132% HN GLU- 14 - QB SER 85 5.556% * 0.1225% (0.22 0.02 0.02) = 0.123% HN ASP- 86 - QB SER 48 5.556% * 0.1164% (0.21 0.02 0.02) = 0.116% HN GLN 30 - QB SER 48 5.556% * 0.1075% (0.20 0.02 0.02) = 0.107% HN GLU- 29 - QB SER 117 5.556% * 0.0832% (0.15 0.02 0.02) = 0.083% HN VAL 18 - QB SER 85 5.556% * 0.0745% (0.14 0.02 0.02) = 0.074% HN ASP- 86 - QB SER 117 5.556% * 0.0737% (0.13 0.02 0.02) = 0.074% HN GLN 30 - QB SER 117 5.556% * 0.0680% (0.12 0.02 0.02) = 0.068% HN GLU- 14 - QB SER 48 5.556% * 0.0299% (0.05 0.02 0.02) = 0.030% HN GLU- 14 - QB SER 117 5.556% * 0.0189% (0.03 0.02 0.02) = 0.019% HE1 HIS 122 - QB SER 48 5.556% * 0.0182% (0.03 0.02 0.02) = 0.018% HN VAL 18 - QB SER 48 5.556% * 0.0182% (0.03 0.02 0.02) = 0.018% HE1 HIS 122 - QB SER 117 5.556% * 0.0115% (0.02 0.02 0.02) = 0.011% HN VAL 18 - QB SER 117 5.556% * 0.0115% (0.02 0.02 0.02) = 0.011% Peak 2942 (8.67, 3.96, 63.04 ppm): 6 chemical-shift based assignments, quality = 0.122, support = 2.55, residual support = 13.6: O HN SER 117 - QB SER 117 16.667% * 98.5738% (0.12 10.0 2.58 13.81) = 98.574% kept HN SER 117 - QB SER 85 16.667% * 0.6389% (0.80 1.0 0.02 0.02) = 0.639% HN GLY 16 - QB SER 85 16.667% * 0.4517% (0.57 1.0 0.02 0.02) = 0.452% HN SER 117 - QB SER 48 16.667% * 0.1558% (0.20 1.0 0.02 0.02) = 0.156% HN GLY 16 - QB SER 48 16.667% * 0.1101% (0.14 1.0 0.02 0.02) = 0.110% HN GLY 16 - QB SER 117 16.667% * 0.0697% (0.09 1.0 0.02 0.02) = 0.070% Peak 2943 (8.05, 4.28, 61.37 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 3.57, residual support = 16.2: O HN SER 85 - HA SER 85 25.000% * 98.7342% (0.99 10.0 3.61 16.46) = 98.734% kept HN GLN 32 - HA SER 85 25.000% * 1.2262% (0.87 1.0 0.28 0.02) = 1.226% kept HN THR 94 - HA SER 85 25.000% * 0.0222% (0.22 1.0 0.02 0.02) = 0.022% HN ALA 34 - HA SER 85 25.000% * 0.0174% (0.18 1.0 0.02 0.02) = 0.017% Peak 2944 (8.31, 2.44, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.938, support = 3.58, residual support = 36.7: O HN ASP- 86 - HB3 ASP- 86 16.667% * 96.0136% (0.95 10.0 3.70 38.17) = 96.014% kept HN GLU- 29 - HB3 ASP- 86 16.667% * 1.9194% (0.57 1.0 0.67 0.24) = 1.919% kept HN GLN 30 - HB3 ASP- 86 16.667% * 1.8984% (0.98 1.0 0.38 0.54) = 1.898% kept HN GLU- 14 - HB3 ASP- 86 16.667% * 0.0697% (0.69 1.0 0.02 0.02) = 0.070% HE1 HIS 122 - HB3 ASP- 86 16.667% * 0.0534% (0.53 1.0 0.02 0.02) = 0.053% HN LYS+ 99 - HB3 ASP- 86 16.667% * 0.0455% (0.45 1.0 0.02 0.02) = 0.046% Peak 2945 (8.32, 2.94, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.482, support = 4.74, residual support = 35.1: O HN ASP- 86 - HB2 ASP- 86 16.667% * 91.9083% (0.49 10.0 5.06 38.17) = 91.908% kept HN GLN 30 - HB2 ASP- 86 16.667% * 5.5272% (0.57 1.0 1.03 0.54) = 5.527% kept HN GLU- 29 - HB2 ASP- 86 16.667% * 2.0192% (0.15 1.0 1.39 0.24) = 2.019% kept HN GLU- 14 - HB2 ASP- 86 16.667% * 0.1888% (1.00 1.0 0.02 0.02) = 0.189% HE1 HIS 122 - HB2 ASP- 86 16.667% * 0.1822% (0.97 1.0 0.02 0.02) = 0.182% HN LYS+ 99 - HB2 ASP- 86 16.667% * 0.1743% (0.92 1.0 0.02 0.02) = 0.174% Peak 2946 (7.73, 2.94, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 3.07, residual support = 14.5: HE3 TRP 87 - HB2 ASP- 86 16.667% * 51.0966% (0.61 3.47 17.15) = 51.097% kept HD1 TRP 87 - HB2 ASP- 86 16.667% * 33.0467% (0.38 3.62 17.15) = 33.047% kept HN ALA 61 - HB2 ASP- 86 16.667% * 14.7281% (0.90 0.68 0.14) = 14.728% kept HN TRP 27 - HB2 ASP- 86 16.667% * 0.4690% (0.97 0.02 0.02) = 0.469% HN ALA 91 - HB2 ASP- 86 16.667% * 0.4597% (0.95 0.02 0.02) = 0.460% HN THR 39 - HB2 ASP- 86 16.667% * 0.1998% (0.41 0.02 0.02) = 0.200% Peak 2947 (3.83, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 0.424, support = 1.7, residual support = 3.93: T HA VAL 83 - HB2 ASP- 86 11.111% * 69.3184% (0.22 10.00 2.17 5.50) = 69.318% kept HA GLN 30 - HB2 ASP- 86 11.111% * 12.2311% (0.97 1.00 0.81 0.54) = 12.231% kept HD3 PRO 52 - HB2 ASP- 86 11.111% * 10.0025% (0.92 1.00 0.70 0.38) = 10.002% kept HB2 CYS 53 - HB2 ASP- 86 11.111% * 5.8604% (0.90 1.00 0.42 0.27) = 5.860% kept HB3 SER 82 - HB2 ASP- 86 11.111% * 1.5716% (0.41 1.00 0.25 0.02) = 1.572% kept HA GLU- 100 - HB2 ASP- 86 11.111% * 0.8268% (0.20 1.00 0.27 0.02) = 0.827% HD2 PRO 58 - HB2 ASP- 86 11.111% * 0.0866% (0.28 1.00 0.02 0.02) = 0.087% QB SER 13 - HB2 ASP- 86 11.111% * 0.0545% (0.18 1.00 0.02 0.02) = 0.055% HB THR 39 - HB2 ASP- 86 11.111% * 0.0480% (0.15 1.00 0.02 0.02) = 0.048% Peak 2948 (8.32, 4.30, 57.50 ppm): 6 chemical-shift based assignments, quality = 0.494, support = 3.85, residual support = 35.7: O HN ASP- 86 - HA ASP- 86 16.667% * 93.4677% (0.49 10.0 4.08 38.17) = 93.468% kept HN LYS+ 99 - HA ASP- 86 16.667% * 3.2117% (0.92 1.0 0.36 0.02) = 3.212% kept HN GLU- 29 - HA ASP- 86 16.667% * 1.7575% (0.15 1.0 1.19 0.24) = 1.757% kept HN GLN 30 - HA ASP- 86 16.667% * 1.1858% (0.57 1.0 0.22 0.54) = 1.186% kept HN GLU- 14 - HA ASP- 86 16.667% * 0.1920% (1.00 1.0 0.02 0.02) = 0.192% HE1 HIS 122 - HA ASP- 86 16.667% * 0.1853% (0.97 1.0 0.02 0.02) = 0.185% Peak 2949 (7.72, 4.34, 57.63 ppm): 5 chemical-shift based assignments, quality = 0.969, support = 3.12, residual support = 49.9: HE3 TRP 87 - HA TRP 87 20.000% * 76.9670% (0.99 3.71 64.71) = 76.967% kept HN ALA 61 - HA TRP 87 20.000% * 22.3567% (0.92 1.16 0.38) = 22.357% kept HN ALA 91 - HA TRP 87 20.000% * 0.3630% (0.87 0.02 0.02) = 0.363% HN TRP 27 - HA TRP 87 20.000% * 0.2202% (0.53 0.02 5.45) = 0.220% HN GLN 17 - HA TRP 87 20.000% * 0.0932% (0.22 0.02 0.02) = 0.093% Peak 2950 (7.72, 3.41, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.988, support = 3.34, residual support = 62.6: O HE3 TRP 87 - HB2 TRP 87 20.000% * 96.7976% (0.99 10.0 3.43 64.71) = 96.798% kept HN ALA 61 - HB2 TRP 87 20.000% * 3.0445% (0.92 1.0 0.68 0.38) = 3.045% kept HN ALA 91 - HB2 TRP 87 20.000% * 0.0847% (0.87 1.0 0.02 0.02) = 0.085% HN TRP 27 - HB2 TRP 87 20.000% * 0.0514% (0.53 1.0 0.02 5.45) = 0.051% HN GLN 17 - HB2 TRP 87 20.000% * 0.0217% (0.22 1.0 0.02 0.02) = 0.022% Peak 2951 (7.72, 2.50, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.986, support = 3.32, residual support = 61.6: O HE3 TRP 87 - HB3 TRP 87 20.000% * 95.0982% (0.99 10.0 3.43 64.71) = 95.098% kept HN ALA 61 - HB3 TRP 87 20.000% * 4.7468% (0.92 1.0 1.07 0.38) = 4.747% kept HN ALA 91 - HB3 TRP 87 20.000% * 0.0832% (0.87 1.0 0.02 0.02) = 0.083% HN TRP 27 - HB3 TRP 87 20.000% * 0.0505% (0.53 1.0 0.02 5.45) = 0.050% HN GLN 17 - HB3 TRP 87 20.000% * 0.0214% (0.22 1.0 0.02 0.02) = 0.021% Peak 2952 (0.08, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 0.908, support = 2.05, residual support = 12.2: QD1 ILE 89 - HB2 TRP 87 33.333% * 59.4833% (0.90 2.73 16.14) = 59.483% kept QG2 VAL 83 - HB2 TRP 87 33.333% * 29.3322% (1.00 1.21 8.17) = 29.332% kept QD2 LEU 31 - HB2 TRP 87 33.333% * 11.1844% (0.73 0.63 2.01) = 11.184% kept Peak 2953 (0.11, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 0.438, support = 3.97, residual support = 15.8: T QD1 ILE 89 - HB3 TRP 87 25.000% * 95.5025% (0.45 10.00 4.07 16.14) = 95.502% kept QG2 VAL 83 - HB3 TRP 87 25.000% * 4.4010% (0.22 1.00 1.86 8.17) = 4.401% kept QG2 VAL 75 - HB3 TRP 87 25.000% * 0.0592% (0.28 1.00 0.02 0.02) = 0.059% QG2 VAL 42 - HB3 TRP 87 25.000% * 0.0373% (0.18 1.00 0.02 0.02) = 0.037% Peak 2954 (1.25, 2.50, 28.05 ppm): 11 chemical-shift based assignments, quality = 0.545, support = 0.37, residual support = 7.52: HG12 ILE 89 - HB3 TRP 87 9.091% * 46.1381% (0.22 0.75 16.14) = 46.138% kept QG2 THR 39 - HB3 TRP 87 9.091% * 20.7332% (0.87 0.09 0.02) = 20.733% kept HG13 ILE 19 - HB3 TRP 87 9.091% * 5.5140% (1.00 0.02 0.02) = 5.514% kept HG3 LYS+ 99 - HB3 TRP 87 9.091% * 5.1014% (0.92 0.02 0.02) = 5.101% kept HG2 LYS+ 74 - HB3 TRP 87 9.091% * 4.9562% (0.90 0.02 0.02) = 4.956% kept QB ALA 91 - HB3 TRP 87 9.091% * 4.7937% (0.87 0.02 0.02) = 4.794% kept HG LEU 71 - HB3 TRP 87 9.091% * 4.7937% (0.87 0.02 0.02) = 4.794% kept HG3 LYS+ 38 - HB3 TRP 87 9.091% * 3.3519% (0.61 0.02 0.72) = 3.352% kept QG2 ILE 56 - HB3 TRP 87 9.091% * 2.2719% (0.41 0.02 1.49) = 2.272% kept QB ALA 34 - HB3 TRP 87 9.091% * 1.3780% (0.25 0.02 0.02) = 1.378% kept HG3 LYS+ 111 - HB3 TRP 87 9.091% * 0.9678% (0.18 0.02 0.02) = 0.968% Peak 2955 (7.84, 3.98, 52.68 ppm): 5 chemical-shift based assignments, quality = 0.379, support = 1.6, residual support = 9.92: O HN ALA 88 - HA ALA 88 20.000% * 97.8565% (0.38 10.0 1.63 10.14) = 97.857% kept HN ASP- 62 - HA ALA 88 20.000% * 1.4461% (0.80 1.0 0.11 0.02) = 1.446% kept HN PHE 55 - HA ALA 88 20.000% * 0.2771% (0.87 1.0 0.02 0.02) = 0.277% HN LEU 31 - HA ALA 88 20.000% * 0.2771% (0.87 1.0 0.02 0.14) = 0.277% HN ARG+ 54 - HA ALA 88 20.000% * 0.1432% (0.45 1.0 0.02 0.02) = 0.143% Peak 2956 (7.84, 1.31, 16.77 ppm): 5 chemical-shift based assignments, quality = 0.378, support = 1.86, residual support = 9.95: O HN ALA 88 - QB ALA 88 20.000% * 98.1437% (0.38 10.0 1.89 10.14) = 98.144% kept HN ASP- 62 - QB ALA 88 20.000% * 1.2524% (0.80 1.0 0.11 0.02) = 1.252% kept HN PHE 55 - QB ALA 88 20.000% * 0.2400% (0.87 1.0 0.02 0.02) = 0.240% HN LEU 31 - QB ALA 88 20.000% * 0.2400% (0.87 1.0 0.02 0.14) = 0.240% HN ARG+ 54 - QB ALA 88 20.000% * 0.1240% (0.45 1.0 0.02 0.02) = 0.124% Peak 2957 (0.10, 3.87, 59.74 ppm): 3 chemical-shift based assignments, quality = 0.899, support = 5.47, residual support = 169.6: QD1 ILE 89 - HA ILE 89 33.333% * 90.0912% (0.92 5.98 187.93) = 90.091% kept QG2 VAL 83 - HA ILE 89 33.333% * 9.8274% (0.69 0.88 2.59) = 9.827% kept QD2 LEU 31 - HA ILE 89 33.333% * 0.0814% (0.25 0.02 0.02) = 0.081% Peak 2958 (8.62, 3.87, 59.74 ppm): 4 chemical-shift based assignments, quality = 0.981, support = 5.8, residual support = 31.4: O HN GLN 90 - HA ILE 89 25.000% * 98.3995% (0.99 10.0 5.89 31.87) = 98.399% kept HN SER 82 - HA ILE 89 25.000% * 1.2306% (0.45 1.0 0.55 0.02) = 1.231% kept HN ILE 103 - HA ILE 89 25.000% * 0.3423% (0.90 1.0 0.08 0.02) = 0.342% HN GLY 109 - HA ILE 89 25.000% * 0.0276% (0.28 1.0 0.02 0.02) = 0.028% Peak 2959 (7.92, 3.87, 59.74 ppm): 5 chemical-shift based assignments, quality = 0.779, support = 5.29, residual support = 165.6: O HN ILE 89 - HA ILE 89 20.000% * 88.0229% (0.76 10.0 5.87 187.93) = 88.023% kept HN ILE 119 - HA ILE 89 20.000% * 6.4224% (0.95 1.0 1.18 2.83) = 6.422% kept HN CYS 21 - HA ILE 89 20.000% * 4.4468% (0.90 1.0 0.86 0.02) = 4.447% kept HN SER 37 - HA ILE 89 20.000% * 1.0851% (0.57 1.0 0.33 0.02) = 1.085% kept HN LYS+ 33 - HA ILE 89 20.000% * 0.0228% (0.20 1.0 0.02 0.02) = 0.023% Peak 2960 (7.73, 3.87, 59.74 ppm): 6 chemical-shift based assignments, quality = 0.862, support = 1.81, residual support = 5.45: HN ALA 91 - HA ILE 89 16.667% * 50.8552% (0.95 2.38 4.48) = 50.855% kept HN TRP 27 - HA ILE 89 16.667% * 30.5748% (0.97 1.40 0.88) = 30.575% kept HD1 TRP 87 - HA ILE 89 16.667% * 10.1080% (0.38 1.19 16.14) = 10.108% kept HE3 TRP 87 - HA ILE 89 16.667% * 7.8713% (0.61 0.57 16.14) = 7.871% kept HN ALA 61 - HA ILE 89 16.667% * 0.4050% (0.90 0.02 0.02) = 0.405% HN THR 39 - HA ILE 89 16.667% * 0.1856% (0.41 0.02 0.02) = 0.186% Peak 2961 (0.10, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.706, support = 4.93, residual support = 171.1: O T QD1 ILE 89 - HB ILE 89 16.667% * 90.9314% (0.74 10.0 10.00 5.28 187.93) = 90.931% kept QG2 VAL 83 - HB ILE 89 16.667% * 5.9292% (0.55 1.0 1.00 1.75 2.59) = 5.929% kept T QD2 LEU 31 - HB VAL 43 16.667% * 2.3526% (0.04 1.0 10.00 0.88 0.85) = 2.353% kept QG2 VAL 83 - HB VAL 43 16.667% * 0.5636% (0.12 1.0 1.00 0.76 0.02) = 0.564% T QD1 ILE 89 - HB VAL 43 16.667% * 0.1986% (0.16 1.0 10.00 0.02 0.02) = 0.199% QD2 LEU 31 - HB ILE 89 16.667% * 0.0246% (0.20 1.0 1.00 0.02 0.02) = 0.025% Peak 2962 (-0.07, 1.74, 34.76 ppm): 2 chemical-shift based assignments, quality = 0.783, support = 4.96, residual support = 187.5: O T HG13 ILE 89 - HB ILE 89 50.000% * 99.7821% (0.78 10.0 10.00 4.97 187.93) = 99.782% kept T HG13 ILE 89 - HB VAL 43 50.000% * 0.2179% (0.17 1.0 10.00 0.02 0.02) = 0.218% Peak 2963 (7.92, 1.74, 34.76 ppm): 10 chemical-shift based assignments, quality = 0.629, support = 4.81, residual support = 157.0: O HN ILE 89 - HB ILE 89 10.000% * 83.3867% (0.61 10.0 5.46 187.93) = 83.387% kept HN ILE 119 - HB ILE 89 10.000% * 9.8549% (0.76 1.0 1.91 2.83) = 9.855% kept HN CYS 21 - HB ILE 89 10.000% * 5.3211% (0.72 1.0 1.09 0.02) = 5.321% kept HN SER 37 - HB ILE 89 10.000% * 1.3353% (0.45 1.0 0.43 0.02) = 1.335% kept HN ILE 119 - HB VAL 43 10.000% * 0.0225% (0.17 1.0 0.02 0.02) = 0.023% HN LYS+ 33 - HB ILE 89 10.000% * 0.0216% (0.16 1.0 0.02 0.02) = 0.022% HN CYS 21 - HB VAL 43 10.000% * 0.0214% (0.16 1.0 0.02 0.02) = 0.021% HN ILE 89 - HB VAL 43 10.000% * 0.0182% (0.13 1.0 0.02 0.02) = 0.018% HN SER 37 - HB VAL 43 10.000% * 0.0135% (0.10 1.0 0.02 0.02) = 0.013% HN LYS+ 33 - HB VAL 43 10.000% * 0.0047% (0.03 1.0 0.02 0.02) = 0.005% Peak 2964 (5.61, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 ILE 89 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2965 (7.75, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.849, support = 1.37, residual support = 7.66: HD1 TRP 87 - QG2 ILE 89 20.000% * 44.6275% (0.95 1.47 16.14) = 44.628% kept HN GLU- 36 - QG2 ILE 89 20.000% * 39.9648% (0.95 1.32 0.81) = 39.965% kept HN TRP 27 - QG2 ILE 89 20.000% * 14.3021% (0.34 1.31 0.88) = 14.302% kept HN THR 39 - QG2 ILE 89 20.000% * 0.5920% (0.92 0.02 0.02) = 0.592% HN LYS+ 102 - QG2 ILE 89 20.000% * 0.5135% (0.80 0.02 0.02) = 0.514% Peak 2966 (8.63, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.631, support = 6.12, residual support = 28.5: HN GLN 90 - QG2 ILE 89 20.000% * 89.4511% (0.61 6.80 31.87) = 89.451% kept HN SER 82 - QG2 ILE 89 20.000% * 8.8885% (0.92 0.44 0.02) = 8.889% kept HN ILE 103 - QG2 ILE 89 20.000% * 1.4594% (0.41 0.16 0.02) = 1.459% kept HN GLY 16 - QG2 ILE 89 20.000% * 0.1339% (0.31 0.02 0.02) = 0.134% HN SER 117 - QG2 ILE 89 20.000% * 0.0670% (0.15 0.02 0.02) = 0.067% Peak 2967 (3.06, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 1.24, residual support = 8.02: T HB2 PHE 45 - QG2 ILE 89 33.333% * 96.4424% (0.97 10.00 1.27 8.29) = 96.442% kept QE LYS+ 111 - QG2 ILE 89 33.333% * 3.4744% (1.00 1.00 0.44 0.52) = 3.474% kept HB2 CYS 21 - QG2 ILE 89 33.333% * 0.0831% (0.53 1.00 0.02 0.02) = 0.083% Peak 2968 (2.29, 0.63, 17.89 ppm): 11 chemical-shift based assignments, quality = 0.418, support = 2.61, residual support = 13.9: QG GLN 90 - QG2 ILE 89 9.091% * 42.6894% (0.15 5.13 31.87) = 42.689% kept HG3 GLU- 36 - QG2 ILE 89 9.091% * 37.3838% (0.73 0.95 0.81) = 37.384% kept HB2 ASP- 44 - QG2 ILE 89 9.091% * 8.7941% (0.28 0.59 0.11) = 8.794% kept HG2 MET 92 - QG2 ILE 89 9.091% * 7.7927% (0.73 0.20 0.02) = 7.793% kept QB MET 11 - QG2 ILE 89 9.091% * 0.9018% (0.84 0.02 0.02) = 0.902% QG GLU- 114 - QG2 ILE 89 9.091% * 0.6985% (0.65 0.02 0.02) = 0.698% HB2 GLU- 79 - QG2 ILE 89 9.091% * 0.6113% (0.57 0.02 0.02) = 0.611% QG GLU- 15 - QG2 ILE 89 9.091% * 0.4052% (0.38 0.02 0.02) = 0.405% QG GLU- 14 - QG2 ILE 89 9.091% * 0.2692% (0.25 0.02 0.02) = 0.269% HG2 PRO 52 - QG2 ILE 89 9.091% * 0.2404% (0.22 0.02 0.02) = 0.240% HB3 PHE 72 - QG2 ILE 89 9.091% * 0.2137% (0.20 0.02 0.02) = 0.214% Peak 2969 (2.44, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 0.49, support = 1.19, residual support = 7.62: T HB3 PHE 45 - QG2 ILE 89 12.500% * 91.6351% (0.49 10.00 1.26 8.29) = 91.635% kept HB3 ASP- 86 - QG2 ILE 89 12.500% * 3.1705% (1.00 1.00 0.21 0.02) = 3.171% kept HG2 GLU- 36 - QG2 ILE 89 12.500% * 2.2900% (0.18 1.00 0.87 0.81) = 2.290% kept QE LYS+ 112 - QG2 ILE 89 12.500% * 1.7385% (0.49 1.00 0.24 0.02) = 1.739% kept HB VAL 107 - QG2 ILE 89 12.500% * 0.5469% (0.15 1.00 0.24 0.02) = 0.547% HG2 GLU- 29 - QG2 ILE 89 12.500% * 0.2885% (0.97 1.00 0.02 0.02) = 0.288% HB3 ASP- 62 - QG2 ILE 89 12.500% * 0.2284% (0.76 1.00 0.02 0.02) = 0.228% HG3 MET 96 - QG2 ILE 89 12.500% * 0.1020% (0.34 1.00 0.02 4.85) = 0.102% Peak 2970 (1.34, 0.63, 17.89 ppm): 12 chemical-shift based assignments, quality = 0.634, support = 1.78, residual support = 3.63: QB ALA 88 - QG2 ILE 89 8.333% * 21.5208% (0.31 3.94 5.06) = 21.521% kept HG2 LYS+ 111 - QG2 ILE 89 8.333% * 19.0419% (0.97 1.11 0.52) = 19.042% kept QB ALA 84 - QG2 ILE 89 8.333% * 18.7710% (0.49 2.18 12.88) = 18.771% kept HB3 ASP- 44 - QG2 ILE 89 8.333% * 16.0600% (0.87 1.05 0.11) = 16.060% kept HB3 PRO 93 - QG2 ILE 89 8.333% * 7.7814% (0.45 0.98 0.02) = 7.781% kept HG2 LYS+ 38 - QG2 ILE 89 8.333% * 6.8880% (0.65 0.60 0.02) = 6.888% kept HB2 LEU 31 - QG2 ILE 89 8.333% * 5.0042% (0.99 0.29 0.02) = 5.004% kept HG2 LYS+ 99 - QG2 ILE 89 8.333% * 3.1590% (0.76 0.23 0.02) = 3.159% kept HG LEU 98 - QG2 ILE 89 8.333% * 0.8306% (0.61 0.08 0.02) = 0.831% HB3 LEU 80 - QG2 ILE 89 8.333% * 0.3510% (0.99 0.02 0.02) = 0.351% HB2 LEU 63 - QG2 ILE 89 8.333% * 0.3349% (0.95 0.02 0.02) = 0.335% QB ALA 124 - QG2 ILE 89 8.333% * 0.2571% (0.73 0.02 0.02) = 0.257% Peak 2971 (-0.07, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.7, residual support = 187.9: O T HG13 ILE 89 - QG2 ILE 89 100.000% *100.0000% (0.98 10.0 10.00 5.70 187.93) = 100.000% kept Peak 2972 (0.10, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.822, support = 4.54, residual support = 108.8: T QD1 ILE 89 - QG2 ILE 89 33.333% * 57.3267% (0.92 10.00 6.34 187.93) = 57.327% kept T QG2 VAL 83 - QG2 ILE 89 33.333% * 42.6578% (0.69 10.00 2.13 2.59) = 42.658% kept QD2 LEU 31 - QG2 ILE 89 33.333% * 0.0155% (0.25 1.00 0.02 0.02) = 0.015% Peak 2973 (0.10, 1.22, 26.04 ppm): 6 chemical-shift based assignments, quality = 0.911, support = 5.31, residual support = 181.1: O T QD1 ILE 89 - HG12 ILE 89 16.667% * 96.3115% (0.92 10.0 10.00 5.48 187.93) = 96.311% kept QG2 VAL 83 - HG12 ILE 89 16.667% * 3.2323% (0.69 1.0 1.00 0.90 2.59) = 3.232% kept T QD1 ILE 89 - HG3 LYS+ 99 16.667% * 0.3906% (0.37 1.0 10.00 0.02 0.02) = 0.391% QG2 VAL 83 - HG3 LYS+ 99 16.667% * 0.0291% (0.28 1.0 1.00 0.02 0.02) = 0.029% QD2 LEU 31 - HG12 ILE 89 16.667% * 0.0260% (0.25 1.0 1.00 0.02 0.02) = 0.026% QD2 LEU 31 - HG3 LYS+ 99 16.667% * 0.0106% (0.10 1.0 1.00 0.02 0.02) = 0.011% Peak 2974 (-0.07, 1.22, 26.04 ppm): 2 chemical-shift based assignments, quality = 0.976, support = 5.11, residual support = 187.2: O T HG13 ILE 89 - HG12 ILE 89 50.000% * 99.5961% (0.98 10.0 10.00 5.14 187.93) = 99.596% kept T HG13 ILE 89 - HG3 LYS+ 99 50.000% * 0.4039% (0.40 1.0 10.00 0.02 0.02) = 0.404% Peak 2975 (0.08, -0.08, 26.04 ppm): 3 chemical-shift based assignments, quality = 0.908, support = 4.85, residual support = 167.2: O T QD1 ILE 89 - HG13 ILE 89 33.333% * 88.7917% (0.90 10.0 10.00 5.18 187.93) = 88.792% kept QG2 VAL 83 - HG13 ILE 89 33.333% * 11.1364% (1.00 1.0 1.00 2.25 2.59) = 11.136% kept QD2 LEU 31 - HG13 ILE 89 33.333% * 0.0719% (0.73 1.0 1.00 0.02 0.02) = 0.072% Peak 2976 (0.64, -0.08, 26.04 ppm): 2 chemical-shift based assignments, quality = 0.83, support = 5.67, residual support = 186.8: O T QG2 ILE 89 - HG13 ILE 89 50.000% * 99.3718% (0.84 10.0 10.00 5.70 187.93) = 99.372% kept QG1 VAL 83 - HG13 ILE 89 50.000% * 0.6282% (0.22 1.0 1.00 0.47 2.59) = 0.628% Peak 2977 (1.75, -0.08, 26.04 ppm): 5 chemical-shift based assignments, quality = 0.481, support = 4.92, residual support = 185.7: O T HB ILE 89 - HG13 ILE 89 20.000% * 98.8208% (0.49 10.0 10.00 4.97 187.93) = 98.821% kept T HB VAL 43 - HG13 ILE 89 20.000% * 0.9882% (0.49 1.0 10.00 0.02 0.02) = 0.988% QD LYS+ 81 - HG13 ILE 89 20.000% * 0.0835% (0.41 1.0 1.00 0.02 0.02) = 0.083% HB2 LYS+ 99 - HG13 ILE 89 20.000% * 0.0762% (0.38 1.0 1.00 0.02 0.02) = 0.076% HB3 LYS+ 99 - HG13 ILE 89 20.000% * 0.0313% (0.15 1.0 1.00 0.02 0.02) = 0.031% Peak 2978 (7.92, -0.08, 26.04 ppm): 5 chemical-shift based assignments, quality = 0.806, support = 3.92, residual support = 124.3: HN ILE 89 - HG13 ILE 89 20.000% * 65.8460% (0.76 5.42 187.93) = 65.846% kept HN ILE 119 - HG13 ILE 89 20.000% * 20.0096% (0.95 1.33 2.83) = 20.010% kept HN CYS 21 - HG13 ILE 89 20.000% * 10.1689% (0.90 0.71 0.02) = 10.169% kept HN SER 37 - HG13 ILE 89 20.000% * 3.9125% (0.57 0.43 0.02) = 3.913% kept HN LYS+ 33 - HG13 ILE 89 20.000% * 0.0630% (0.20 0.02 0.02) = 0.063% Peak 2979 (7.92, 1.22, 26.04 ppm): 10 chemical-shift based assignments, quality = 0.804, support = 4.07, residual support = 123.5: HN ILE 89 - HG12 ILE 89 10.000% * 65.4126% (0.76 5.63 187.93) = 65.413% kept HN ILE 119 - HG12 ILE 89 10.000% * 20.5932% (0.95 1.43 2.83) = 20.593% kept HN CYS 21 - HG12 ILE 89 10.000% * 9.8008% (0.90 0.72 0.02) = 9.801% kept HN SER 37 - HG12 ILE 89 10.000% * 3.7178% (0.57 0.43 0.02) = 3.718% kept HN ILE 119 - HG3 LYS+ 99 10.000% * 0.1166% (0.38 0.02 0.02) = 0.117% HN CYS 21 - HG3 LYS+ 99 10.000% * 0.1105% (0.36 0.02 0.02) = 0.111% HN ILE 89 - HG3 LYS+ 99 10.000% * 0.0942% (0.31 0.02 0.02) = 0.094% HN SER 37 - HG3 LYS+ 99 10.000% * 0.0698% (0.23 0.02 0.02) = 0.070% HN LYS+ 33 - HG12 ILE 89 10.000% * 0.0601% (0.20 0.02 0.02) = 0.060% HN LYS+ 33 - HG3 LYS+ 99 10.000% * 0.0244% (0.08 0.02 0.02) = 0.024% Peak 2980 (-0.07, 0.09, 9.19 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.18, residual support = 187.9: O T HG13 ILE 89 - QD1 ILE 89 100.000% *100.0000% (0.98 10.0 10.00 5.18 187.93) = 100.000% kept Peak 2981 (0.64, 0.09, 9.19 ppm): 2 chemical-shift based assignments, quality = 0.756, support = 5.66, residual support = 163.8: T QG2 ILE 89 - QD1 ILE 89 50.000% * 86.9967% (0.84 10.00 6.34 187.93) = 86.997% kept T QG1 VAL 83 - QD1 ILE 89 50.000% * 13.0033% (0.22 10.00 1.12 2.59) = 13.003% kept Peak 2982 (1.22, 0.09, 9.19 ppm): 8 chemical-shift based assignments, quality = 0.99, support = 5.44, residual support = 186.6: O T HG12 ILE 89 - QD1 ILE 89 12.500% * 99.2664% (1.00 10.0 10.00 5.48 187.93) = 99.266% kept T HG3 LYS+ 99 - QD1 ILE 89 12.500% * 0.4460% (0.45 1.0 10.00 0.02 0.02) = 0.446% HG3 LYS+ 111 - QD1 ILE 89 12.500% * 0.0975% (0.98 1.0 1.00 0.02 0.52) = 0.098% HG LEU 71 - QD1 ILE 89 12.500% * 0.0523% (0.53 1.0 1.00 0.02 0.02) = 0.052% HG2 LYS+ 74 - QD1 ILE 89 12.500% * 0.0484% (0.49 1.0 1.00 0.02 0.02) = 0.048% HB3 LEU 71 - QD1 ILE 89 12.500% * 0.0339% (0.34 1.0 1.00 0.02 0.02) = 0.034% HD2 LYS+ 112 - QD1 ILE 89 12.500% * 0.0277% (0.28 1.0 1.00 0.02 0.02) = 0.028% HG13 ILE 19 - QD1 ILE 89 12.500% * 0.0277% (0.28 1.0 1.00 0.02 0.02) = 0.028% Peak 2983 (1.75, 0.09, 9.19 ppm): 5 chemical-shift based assignments, quality = 0.481, support = 5.22, residual support = 185.7: O T HB ILE 89 - QD1 ILE 89 20.000% * 98.8208% (0.49 10.0 10.00 5.28 187.93) = 98.821% kept T HB VAL 43 - QD1 ILE 89 20.000% * 0.9882% (0.49 1.0 10.00 0.02 0.02) = 0.988% QD LYS+ 81 - QD1 ILE 89 20.000% * 0.0835% (0.41 1.0 1.00 0.02 0.02) = 0.083% HB2 LYS+ 99 - QD1 ILE 89 20.000% * 0.0762% (0.38 1.0 1.00 0.02 0.02) = 0.076% HB3 LYS+ 99 - QD1 ILE 89 20.000% * 0.0313% (0.15 1.0 1.00 0.02 0.02) = 0.031% Peak 2984 (1.95, 0.09, 9.19 ppm): 6 chemical-shift based assignments, quality = 0.532, support = 1.77, residual support = 4.73: T HB3 MET 96 - QD1 ILE 89 16.667% * 97.4917% (0.53 10.00 1.81 4.85) = 97.492% kept HB2 LEU 40 - QD1 ILE 89 16.667% * 2.0854% (0.90 1.00 0.23 0.02) = 2.085% kept HB3 ARG+ 54 - QD1 ILE 89 16.667% * 0.1777% (0.87 1.00 0.02 0.02) = 0.178% HB VAL 18 - QD1 ILE 89 16.667% * 0.1243% (0.61 1.00 0.02 0.02) = 0.124% HB2 LEU 67 - QD1 ILE 89 16.667% * 0.0699% (0.34 1.00 0.02 0.02) = 0.070% HB3 GLU- 14 - QD1 ILE 89 16.667% * 0.0511% (0.25 1.00 0.02 0.02) = 0.051% Peak 2985 (2.49, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.752, support = 3.91, residual support = 15.4: T HB3 TRP 87 - QD1 ILE 89 25.000% * 95.0617% (0.76 10.00 4.07 16.14) = 95.062% kept HG3 GLN 116 - QD1 ILE 89 25.000% * 2.4470% (0.84 1.00 0.47 0.13) = 2.447% kept HG3 MET 96 - QD1 ILE 89 25.000% * 1.3948% (0.14 1.00 1.66 4.85) = 1.395% kept HG2 GLU- 36 - QD1 ILE 89 25.000% * 1.0965% (0.28 1.00 0.63 0.81) = 1.096% kept Peak 2986 (3.90, 0.09, 9.19 ppm): 2 chemical-shift based assignments, quality = 0.365, support = 0.256, residual support = 0.361: HB THR 118 - QD1 ILE 89 50.000% * 89.5347% (0.34 0.28 0.40) = 89.535% kept HA PHE 60 - QD1 ILE 89 50.000% * 10.4653% (0.57 0.02 0.02) = 10.465% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2987 (6.84, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.579, support = 1.78, residual support = 6.21: QD PHE 45 - QD1 ILE 89 25.000% * 74.4932% (0.45 2.29 8.29) = 74.493% kept HE22 GLN 116 - QD1 ILE 89 25.000% * 23.5705% (0.98 0.33 0.13) = 23.570% kept HD2 HIS 122 - QD1 ILE 89 25.000% * 1.4405% (0.99 0.02 0.02) = 1.441% kept HE22 GLN 17 - QD1 ILE 89 25.000% * 0.4958% (0.34 0.02 0.02) = 0.496% Peak 2988 (7.69, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.817, support = 2.27, residual support = 15.9: HN TRP 87 - QD1 ILE 89 25.000% * 78.9666% (0.97 2.36 16.14) = 78.967% kept HE3 TRP 87 - QD1 ILE 89 25.000% * 19.6837% (0.28 2.04 16.14) = 19.684% kept HN GLN 17 - QD1 ILE 89 25.000% * 0.6936% (1.00 0.02 0.02) = 0.694% HD21 ASN 69 - QD1 ILE 89 25.000% * 0.6561% (0.95 0.02 0.02) = 0.656% Peak 2989 (7.92, 0.09, 9.19 ppm): 5 chemical-shift based assignments, quality = 0.824, support = 4.22, residual support = 113.7: HN ILE 89 - QD1 ILE 89 20.000% * 60.0300% (0.76 5.75 187.93) = 60.030% kept HN ILE 119 - QD1 ILE 89 20.000% * 30.1912% (0.95 2.34 2.83) = 30.191% kept HN CYS 21 - QD1 ILE 89 20.000% * 8.8614% (0.90 0.72 0.02) = 8.861% kept HN SER 37 - QD1 ILE 89 20.000% * 0.8634% (0.57 0.11 0.02) = 0.863% HN LYS+ 33 - QD1 ILE 89 20.000% * 0.0541% (0.20 0.02 0.02) = 0.054% Peak 2990 (8.61, 2.27, 34.07 ppm): 3 chemical-shift based assignments, quality = 0.689, support = 5.15, residual support = 75.2: HN GLN 90 - QG GLN 90 33.333% * 95.3436% (0.69 5.39 78.85) = 95.344% kept HN ILE 103 - QG GLN 90 33.333% * 2.8597% (0.83 0.13 0.88) = 2.860% kept HN GLY 109 - QG GLN 90 33.333% * 1.7967% (0.69 0.10 0.02) = 1.797% kept Peak 2991 (8.62, 1.87, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.826, support = 5.4, residual support = 77.7: O HN GLN 90 - HB3 GLN 90 25.000% * 98.4759% (0.83 10.0 5.48 78.85) = 98.476% kept HN ILE 103 - HB3 GLN 90 25.000% * 1.4519% (0.75 1.0 0.33 0.88) = 1.452% kept HN SER 82 - HB3 GLN 90 25.000% * 0.0445% (0.37 1.0 0.02 0.02) = 0.045% HN GLY 109 - HB3 GLN 90 25.000% * 0.0276% (0.23 1.0 0.02 0.02) = 0.028% Peak 2992 (8.04, 2.15, 31.73 ppm): 8 chemical-shift based assignments, quality = 0.182, support = 2.41, residual support = 42.9: O HN GLU- 79 - HB3 GLU- 79 12.500% * 88.9229% (0.16 10.0 2.64 48.13) = 88.923% kept HN THR 94 - HB2 GLN 90 12.500% * 5.0137% (0.55 1.0 0.33 0.02) = 5.014% kept HN GLN 32 - HB3 GLU- 79 12.500% * 4.9728% (0.22 1.0 0.83 1.11) = 4.973% kept HN SER 85 - HB2 GLN 90 12.500% * 0.3377% (0.61 1.0 0.02 0.02) = 0.338% HN SER 85 - HB3 GLU- 79 12.500% * 0.2444% (0.44 1.0 0.02 0.02) = 0.244% HN THR 94 - HB3 GLU- 79 12.500% * 0.2197% (0.40 1.0 0.02 0.02) = 0.220% HN GLN 32 - HB2 GLN 90 12.500% * 0.1659% (0.30 1.0 0.02 0.02) = 0.166% HN GLU- 79 - HB2 GLN 90 12.500% * 0.1229% (0.22 1.0 0.02 0.02) = 0.123% Peak 2993 (4.27, 2.15, 31.73 ppm): 18 chemical-shift based assignments, quality = 0.562, support = 4.32, residual support = 46.8: O T HA GLU- 79 - HB3 GLU- 79 5.556% * 97.1719% (0.57 10.0 10.00 4.44 48.13) = 97.172% kept T HA GLU- 79 - HB2 GLN 90 5.556% * 1.3427% (0.78 1.0 10.00 0.02 0.02) = 1.343% kept HA THR 39 - HB2 GLN 90 5.556% * 0.1296% (0.76 1.0 1.00 0.02 0.02) = 0.130% HA ILE 103 - HB2 GLN 90 5.556% * 0.1229% (0.72 1.0 1.00 0.02 0.88) = 0.123% HA1 GLY 51 - HB2 GLN 90 5.556% * 0.1188% (0.69 1.0 1.00 0.02 0.02) = 0.119% HA SER 85 - HB2 GLN 90 5.556% * 0.1097% (0.64 1.0 1.00 0.02 0.02) = 0.110% HB THR 77 - HB2 GLN 90 5.556% * 0.1097% (0.64 1.0 1.00 0.02 0.02) = 0.110% HA ASP- 44 - HB2 GLN 90 5.556% * 0.0995% (0.58 1.0 1.00 0.02 0.02) = 0.099% HA MET 11 - HB2 GLN 90 5.556% * 0.0941% (0.55 1.0 1.00 0.02 0.02) = 0.094% HA THR 39 - HB3 GLU- 79 5.556% * 0.0938% (0.55 1.0 1.00 0.02 0.02) = 0.094% HA ILE 103 - HB3 GLU- 79 5.556% * 0.0889% (0.52 1.0 1.00 0.02 0.02) = 0.089% HA1 GLY 51 - HB3 GLU- 79 5.556% * 0.0860% (0.50 1.0 1.00 0.02 0.02) = 0.086% HA SER 85 - HB3 GLU- 79 5.556% * 0.0794% (0.46 1.0 1.00 0.02 0.02) = 0.079% HB THR 77 - HB3 GLU- 79 5.556% * 0.0794% (0.46 1.0 1.00 0.02 0.02) = 0.079% HA ALA 57 - HB2 GLN 90 5.556% * 0.0776% (0.45 1.0 1.00 0.02 0.02) = 0.078% HA ASP- 44 - HB3 GLU- 79 5.556% * 0.0720% (0.42 1.0 1.00 0.02 0.02) = 0.072% HA MET 11 - HB3 GLU- 79 5.556% * 0.0681% (0.40 1.0 1.00 0.02 0.02) = 0.068% HA ALA 57 - HB3 GLU- 79 5.556% * 0.0561% (0.33 1.0 1.00 0.02 0.02) = 0.056% Peak 2994 (1.30, 2.27, 34.07 ppm): 5 chemical-shift based assignments, quality = 0.706, support = 0.36, residual support = 0.02: QG2 THR 77 - QG GLN 90 20.000% * 49.1639% (0.88 0.37 0.02) = 49.164% kept QB ALA 88 - QG GLN 90 20.000% * 39.4834% (0.62 0.42 0.02) = 39.483% kept HG2 LYS+ 99 - QG GLN 90 20.000% * 5.6246% (0.22 0.16 0.02) = 5.625% kept HG2 LYS+ 38 - QG GLN 90 20.000% * 4.6991% (0.31 0.10 0.02) = 4.699% kept QG2 THR 23 - QG GLN 90 20.000% * 1.0289% (0.34 0.02 0.02) = 1.029% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2995 (1.53, 2.27, 34.07 ppm): 10 chemical-shift based assignments, quality = 0.843, support = 0.196, residual support = 0.0194: HB3 LYS+ 121 - QG GLN 90 10.000% * 53.8314% (0.88 0.29 0.02) = 53.831% kept HD3 LYS+ 74 - QG GLN 90 10.000% * 21.6451% (0.89 0.12 0.02) = 21.645% kept HG LEU 104 - QG GLN 90 10.000% * 14.0639% (0.88 0.08 0.02) = 14.064% kept HB3 LYS+ 111 - QG GLN 90 10.000% * 3.7318% (0.90 0.02 0.02) = 3.732% kept QD LYS+ 66 - QG GLN 90 10.000% * 2.1128% (0.51 0.02 0.02) = 2.113% kept HG2 LYS+ 33 - QG GLN 90 10.000% * 1.8164% (0.44 0.02 0.02) = 1.816% kept HD2 LYS+ 121 - QG GLN 90 10.000% * 0.8308% (0.20 0.02 0.02) = 0.831% QG LYS+ 81 - QG GLN 90 10.000% * 0.7385% (0.18 0.02 0.02) = 0.739% HG2 LYS+ 65 - QG GLN 90 10.000% * 0.6535% (0.16 0.02 0.02) = 0.654% HG2 LYS+ 106 - QG GLN 90 10.000% * 0.5758% (0.14 0.02 0.02) = 0.576% Not enough support, support cutoff is 0.39 Peak unassigned. Peak 2996 (2.26, 1.89, 34.43 ppm): 11 chemical-shift based assignments, quality = 0.723, support = 2.35, residual support = 41.7: O HG3 MET 92 - HB2 MET 92 9.091% * 74.1392% (0.73 10.0 1.00 2.96 56.01) = 74.139% kept T QG GLN 90 - HB2 MET 92 9.091% * 19.8510% (0.80 1.0 10.00 0.49 0.12) = 19.851% kept HB2 ASP- 44 - HB2 MET 92 9.091% * 4.2111% (0.61 1.0 1.00 1.36 2.65) = 4.211% kept T QG GLU- 14 - HB2 MET 92 9.091% * 0.6605% (0.65 1.0 10.00 0.02 0.02) = 0.660% T QG GLU- 15 - HB2 MET 92 9.091% * 0.4970% (0.49 1.0 10.00 0.02 0.02) = 0.497% T HB2 ASP- 105 - HB2 MET 92 9.091% * 0.3483% (0.34 1.0 10.00 0.02 0.02) = 0.348% HG12 ILE 119 - HB2 MET 92 9.091% * 0.1019% (1.00 1.0 1.00 0.02 0.02) = 0.102% HB2 GLU- 29 - HB2 MET 92 9.091% * 0.0853% (0.84 1.0 1.00 0.02 0.02) = 0.085% HB3 PHE 72 - HB2 MET 92 9.091% * 0.0741% (0.73 1.0 1.00 0.02 0.02) = 0.074% HB3 ASP- 76 - HB2 MET 92 9.091% * 0.0179% (0.18 1.0 1.00 0.02 0.02) = 0.018% HG2 GLU- 100 - HB2 MET 92 9.091% * 0.0138% (0.14 1.0 1.00 0.02 0.02) = 0.014% Peak 2997 (8.47, 1.89, 34.43 ppm): 5 chemical-shift based assignments, quality = 0.915, support = 3.67, residual support = 55.5: O HN MET 92 - HB2 MET 92 20.000% * 99.0967% (0.92 10.0 3.70 56.01) = 99.097% kept HN LYS+ 74 - HB2 MET 92 20.000% * 0.7183% (0.80 1.0 0.17 0.02) = 0.718% HN THR 46 - HB2 MET 92 20.000% * 0.1071% (1.00 1.0 0.02 0.02) = 0.107% HN MET 11 - HB2 MET 92 20.000% * 0.0481% (0.45 1.0 0.02 0.02) = 0.048% HN LYS+ 112 - HB2 MET 92 20.000% * 0.0298% (0.28 1.0 0.02 0.02) = 0.030% Peak 2998 (4.89, 1.89, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.605, support = 3.96, residual support = 55.9: O T HA MET 92 - HB2 MET 92 33.333% * 99.8006% (0.61 10.0 10.00 3.97 56.01) = 99.801% kept HA HIS 122 - HB2 MET 92 33.333% * 0.1318% (0.80 1.0 1.00 0.02 0.02) = 0.132% HA VAL 41 - HB2 MET 92 33.333% * 0.0676% (0.41 1.0 1.00 0.02 0.02) = 0.068% Peak 2999 (2.26, 1.69, 34.43 ppm): 11 chemical-shift based assignments, quality = 0.711, support = 3.05, residual support = 49.6: O HG3 MET 92 - HB3 MET 92 9.091% * 88.1058% (0.73 10.0 3.21 56.01) = 88.106% kept HB2 ASP- 44 - HB3 MET 92 9.091% * 8.6292% (0.61 1.0 2.35 2.65) = 8.629% kept QG GLN 90 - HB3 MET 92 9.091% * 2.3283% (0.80 1.0 0.48 0.12) = 2.328% kept QG GLU- 14 - HB3 MET 92 9.091% * 0.3122% (0.65 1.0 0.08 0.02) = 0.312% QG GLU- 15 - HB3 MET 92 9.091% * 0.2349% (0.49 1.0 0.08 0.02) = 0.235% HG12 ILE 119 - HB3 MET 92 9.091% * 0.1211% (1.00 1.0 0.02 0.02) = 0.121% HB2 GLU- 29 - HB3 MET 92 9.091% * 0.1013% (0.84 1.0 0.02 0.02) = 0.101% HB3 PHE 72 - HB3 MET 92 9.091% * 0.0881% (0.73 1.0 0.02 0.02) = 0.088% HB2 ASP- 105 - HB3 MET 92 9.091% * 0.0414% (0.34 1.0 0.02 0.02) = 0.041% HB3 ASP- 76 - HB3 MET 92 9.091% * 0.0212% (0.18 1.0 0.02 0.02) = 0.021% HG2 GLU- 100 - HB3 MET 92 9.091% * 0.0164% (0.14 1.0 0.02 0.02) = 0.016% Peak 3000 (4.89, 1.69, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.605, support = 4.21, residual support = 55.9: O T HA MET 92 - HB3 MET 92 33.333% * 99.8006% (0.61 10.0 10.00 4.22 56.01) = 99.801% kept HA HIS 122 - HB3 MET 92 33.333% * 0.1318% (0.80 1.0 1.00 0.02 0.02) = 0.132% HA VAL 41 - HB3 MET 92 33.333% * 0.0676% (0.41 1.0 1.00 0.02 0.02) = 0.068% Peak 3001 (4.89, 2.31, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.605, support = 2.25, residual support = 55.9: O T HA MET 92 - HG2 MET 92 33.333% * 99.8006% (0.61 10.0 10.00 2.25 56.01) = 99.801% kept HA HIS 122 - HG2 MET 92 33.333% * 0.1318% (0.80 1.0 1.00 0.02 0.02) = 0.132% HA VAL 41 - HG2 MET 92 33.333% * 0.0676% (0.41 1.0 1.00 0.02 0.02) = 0.068% Peak 3002 (4.05, 1.26, 21.81 ppm): 9 chemical-shift based assignments, quality = 0.468, support = 0.41, residual support = 0.941: HA1 GLY 16 - QG2 THR 39 11.111% * 58.5808% (0.60 0.43 0.19) = 58.581% kept HB2 SER 37 - QG2 THR 39 11.111% * 32.8991% (0.30 0.48 2.53) = 32.899% kept HA LYS+ 66 - QG2 THR 39 11.111% * 2.1024% (0.46 0.02 0.02) = 2.102% kept HA1 GLY 16 - QG2 THR 23 11.111% * 1.5403% (0.33 0.02 0.02) = 1.540% kept HA1 GLY 16 - QB ALA 91 11.111% * 1.2962% (0.28 0.02 0.02) = 1.296% kept HA LYS+ 66 - QG2 THR 23 11.111% * 1.1798% (0.26 0.02 0.02) = 1.180% kept HA LYS+ 66 - QB ALA 91 11.111% * 0.9928% (0.22 0.02 0.02) = 0.993% HB2 SER 37 - QG2 THR 23 11.111% * 0.7649% (0.17 0.02 0.02) = 0.765% HB2 SER 37 - QB ALA 91 11.111% * 0.6437% (0.14 0.02 0.02) = 0.644% Peak 3003 (8.45, 1.69, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 3.9, residual support = 55.3: O HN MET 92 - HB3 MET 92 25.000% * 98.6952% (0.92 10.0 3.95 56.01) = 98.695% kept HN THR 46 - HB3 MET 92 25.000% * 1.2417% (0.76 1.0 0.30 0.02) = 1.242% kept HN LYS+ 74 - HB3 MET 92 25.000% * 0.0365% (0.34 1.0 0.02 0.02) = 0.036% HN ASP- 113 - HB3 MET 92 25.000% * 0.0267% (0.25 1.0 0.02 0.02) = 0.027% Peak 3004 (4.43, 1.69, 34.43 ppm): 10 chemical-shift based assignments, quality = 0.52, support = 0.12, residual support = 0.0221: HA GLU- 15 - HB3 MET 92 10.000% * 43.2049% (0.28 0.25 0.02) = 43.205% kept HA VAL 42 - HB3 MET 92 10.000% * 11.0780% (0.90 0.02 0.02) = 11.078% kept HA SER 37 - HB3 MET 92 10.000% * 10.7149% (0.87 0.02 0.02) = 10.715% kept HA GLN 17 - HB3 MET 92 10.000% * 10.7149% (0.87 0.02 0.02) = 10.715% kept HA THR 46 - HB3 MET 92 10.000% * 9.8911% (0.80 0.02 0.02) = 9.891% kept HA PHE 55 - HB3 MET 92 10.000% * 3.8125% (0.31 0.02 0.02) = 3.813% kept HA SER 13 - HB3 MET 92 10.000% * 3.4344% (0.28 0.02 0.02) = 3.434% kept HA PRO 58 - HB3 MET 92 10.000% * 3.0801% (0.25 0.02 0.02) = 3.080% kept HA GLN 90 - HB3 MET 92 10.000% * 2.1633% (0.18 0.02 0.12) = 2.163% kept HA LEU 40 - HB3 MET 92 10.000% * 1.9059% (0.15 0.02 0.02) = 1.906% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 3005 (4.91, 2.24, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.99, support = 4.0, residual support = 56.0: O T HA MET 92 - HG3 MET 92 33.333% * 99.9198% (0.99 10.0 10.00 4.00 56.01) = 99.920% kept HA LYS+ 74 - HG3 MET 92 33.333% * 0.0491% (0.49 1.0 1.00 0.02 0.02) = 0.049% HA HIS 122 - HG3 MET 92 33.333% * 0.0311% (0.31 1.0 1.00 0.02 0.02) = 0.031% Peak 3006 (8.45, 2.24, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.906, support = 3.51, residual support = 52.8: HN MET 92 - HG3 MET 92 25.000% * 94.2353% (0.92 3.71 56.01) = 94.235% kept HN THR 46 - HG3 MET 92 25.000% * 4.0608% (0.76 0.19 0.02) = 4.061% kept HN LYS+ 74 - HG3 MET 92 25.000% * 1.5668% (0.34 0.17 0.02) = 1.567% kept HN ASP- 113 - HG3 MET 92 25.000% * 0.1371% (0.25 0.02 0.02) = 0.137% Peak 3007 (6.88, 2.06, 34.10 ppm): 4 chemical-shift based assignments, quality = 0.345, support = 1.95, residual support = 4.55: QD PHE 45 - HB2 PRO 93 25.000% * 74.2104% (0.41 1.99 4.84) = 74.210% kept HN LYS+ 65 - HB2 PRO 93 25.000% * 25.7098% (0.15 1.84 3.74) = 25.710% kept QD PHE 45 - HG3 GLN 30 25.000% * 0.0581% (0.03 0.02 0.02) = 0.058% HN LYS+ 65 - HG3 GLN 30 25.000% * 0.0218% (0.01 0.02 0.02) = 0.022% Peak 3008 (8.03, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 4.49, residual support = 16.5: O HN THR 94 - HB2 PRO 93 16.667% * 99.8806% (1.00 10.0 4.49 16.56) = 99.881% kept HN GLU- 79 - HB2 PRO 93 16.667% * 0.0727% (0.73 1.0 0.02 0.02) = 0.073% HN SER 85 - HB2 PRO 93 16.667% * 0.0309% (0.31 1.0 0.02 0.02) = 0.031% HN THR 94 - HG3 GLN 30 16.667% * 0.0078% (0.08 1.0 0.02 0.02) = 0.008% HN GLU- 79 - HG3 GLN 30 16.667% * 0.0057% (0.06 1.0 0.02 0.02) = 0.006% HN SER 85 - HG3 GLN 30 16.667% * 0.0024% (0.02 1.0 0.02 0.33) = 0.002% Peak 3009 (6.88, 1.81, 24.81 ppm): 2 chemical-shift based assignments, quality = 0.324, support = 2.25, residual support = 4.46: QD PHE 45 - HG2 PRO 93 50.000% * 65.9692% (0.41 1.99 4.84) = 65.969% kept HN LYS+ 65 - HG2 PRO 93 50.000% * 34.0308% (0.15 2.74 3.74) = 34.031% kept Peak 3010 (2.05, 1.68, 24.81 ppm): 9 chemical-shift based assignments, quality = 0.824, support = 5.07, residual support = 123.6: O HB2 PRO 93 - HG3 PRO 93 11.111% * 98.6893% (0.84 10.0 1.00 5.14 125.29) = 98.689% kept T HG3 GLN 30 - HG3 PRO 93 11.111% * 0.7166% (0.61 1.0 10.00 0.02 0.02) = 0.717% HB VAL 108 - HG3 PRO 93 11.111% * 0.1179% (1.00 1.0 1.00 0.02 0.02) = 0.118% HB2 ARG+ 54 - HG3 PRO 93 11.111% * 0.1179% (1.00 1.0 1.00 0.02 0.02) = 0.118% HB ILE 119 - HG3 PRO 93 11.111% * 0.1060% (0.90 1.0 1.00 0.02 0.02) = 0.106% HB2 GLN 30 - HG3 PRO 93 11.111% * 0.1060% (0.90 1.0 1.00 0.02 0.02) = 0.106% HB3 GLU- 100 - HG3 PRO 93 11.111% * 0.0987% (0.84 1.0 1.00 0.02 0.02) = 0.099% HB3 PRO 68 - HG3 PRO 93 11.111% * 0.0295% (0.25 1.0 1.00 0.02 0.02) = 0.029% HG2 MET 11 - HG3 PRO 93 11.111% * 0.0182% (0.15 1.0 1.00 0.02 0.02) = 0.018% Peak 3011 (1.82, 1.68, 24.81 ppm): 10 chemical-shift based assignments, quality = 0.916, support = 3.09, residual support = 95.5: O T HG2 PRO 93 - HG3 PRO 93 10.000% * 75.5819% (0.99 10.0 10.00 3.87 125.29) = 75.582% kept T QB LYS+ 65 - HG3 PRO 93 10.000% * 21.8541% (0.76 1.0 10.00 0.75 3.74) = 21.854% kept QB LYS+ 66 - HG3 PRO 93 10.000% * 0.8554% (0.95 1.0 1.00 0.24 0.02) = 0.855% T QB LYS+ 102 - HG3 PRO 93 10.000% * 0.6615% (0.87 1.0 10.00 0.02 0.02) = 0.661% T HB VAL 41 - HG3 PRO 93 10.000% * 0.6106% (0.80 1.0 10.00 0.02 0.02) = 0.611% T HG LEU 123 - HG3 PRO 93 10.000% * 0.2862% (0.38 1.0 10.00 0.02 0.02) = 0.286% HB2 LEU 71 - HG3 PRO 93 10.000% * 0.0554% (0.73 1.0 1.00 0.02 0.02) = 0.055% HG12 ILE 103 - HG3 PRO 93 10.000% * 0.0493% (0.65 1.0 1.00 0.02 0.02) = 0.049% HB3 PRO 52 - HG3 PRO 93 10.000% * 0.0286% (0.38 1.0 1.00 0.02 0.02) = 0.029% HB3 GLN 17 - HG3 PRO 93 10.000% * 0.0170% (0.22 1.0 1.00 0.02 0.02) = 0.017% Peak 3012 (1.69, 1.81, 24.81 ppm): 12 chemical-shift based assignments, quality = 0.893, support = 3.69, residual support = 98.8: O T HG3 PRO 93 - HG2 PRO 93 8.333% * 78.4908% (0.95 10.0 10.00 3.87 125.29) = 78.491% kept HB3 MET 92 - HG2 PRO 93 8.333% * 15.7575% (0.92 1.0 1.00 4.11 2.09) = 15.757% kept T QD LYS+ 65 - HG2 PRO 93 8.333% * 2.1894% (0.22 1.0 10.00 0.24 3.74) = 2.189% kept T HD2 LYS+ 111 - HG2 PRO 93 8.333% * 0.8133% (0.98 1.0 10.00 0.02 0.02) = 0.813% HB2 LEU 73 - HG2 PRO 93 8.333% * 0.7964% (0.80 1.0 1.00 0.24 0.02) = 0.796% QD LYS+ 99 - HG2 PRO 93 8.333% * 0.7771% (0.57 1.0 1.00 0.33 0.02) = 0.777% T QD LYS+ 102 - HG2 PRO 93 8.333% * 0.6644% (0.80 1.0 10.00 0.02 0.02) = 0.664% T QD LYS+ 38 - HG2 PRO 93 8.333% * 0.3411% (0.41 1.0 10.00 0.02 0.02) = 0.341% HB2 LEU 123 - HG2 PRO 93 8.333% * 0.0801% (0.97 1.0 1.00 0.02 0.02) = 0.080% QD LYS+ 106 - HG2 PRO 93 8.333% * 0.0503% (0.61 1.0 1.00 0.02 0.02) = 0.050% HB VAL 83 - HG2 PRO 93 8.333% * 0.0231% (0.28 1.0 1.00 0.02 0.02) = 0.023% HB2 LYS+ 121 - HG2 PRO 93 8.333% * 0.0164% (0.20 1.0 1.00 0.02 0.02) = 0.016% Peak 3013 (3.33, 1.68, 24.81 ppm): 6 chemical-shift based assignments, quality = 0.961, support = 3.85, residual support = 124.7: O HD3 PRO 93 - HG3 PRO 93 16.667% * 99.5358% (0.97 10.0 3.87 125.29) = 99.536% kept QB PHE 55 - HG3 PRO 93 16.667% * 0.1029% (1.00 1.0 0.02 0.02) = 0.103% HD3 PRO 68 - HG3 PRO 93 16.667% * 0.1011% (0.98 1.0 0.02 0.02) = 0.101% HB2 PHE 59 - HG3 PRO 93 16.667% * 0.0952% (0.92 1.0 0.02 0.02) = 0.095% HB3 CYS 53 - HG3 PRO 93 16.667% * 0.0861% (0.84 1.0 0.02 0.02) = 0.086% HD2 ARG+ 54 - HG3 PRO 93 16.667% * 0.0788% (0.76 1.0 0.02 0.02) = 0.079% Peak 3014 (3.59, 1.68, 24.81 ppm): 4 chemical-shift based assignments, quality = 0.248, support = 3.95, residual support = 124.6: O HD2 PRO 93 - HG3 PRO 93 25.000% * 99.4436% (0.25 10.0 3.97 125.29) = 99.444% kept HA THR 77 - HG3 PRO 93 25.000% * 0.3681% (0.92 1.0 0.02 0.02) = 0.368% HB2 TRP 27 - HG3 PRO 93 25.000% * 0.0994% (0.25 1.0 0.02 0.02) = 0.099% HA LEU 31 - HG3 PRO 93 25.000% * 0.0888% (0.22 1.0 0.02 0.02) = 0.089% Peak 3017 (6.89, 1.68, 24.81 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 1.43, residual support = 3.74: HN LYS+ 65 - HG3 PRO 93 100.000% *100.0000% (0.57 1.43 3.74) = 100.000% kept Peak 3018 (8.75, 3.58, 50.24 ppm): 4 chemical-shift based assignments, quality = 0.67, support = 2.46, residual support = 3.12: HN ALA 110 - HD2 PRO 93 25.000% * 81.5861% (0.71 2.87 3.00) = 81.586% kept HN PHE 45 - HD2 PRO 93 25.000% * 13.9610% (0.61 0.58 4.84) = 13.961% kept HN ASP- 44 - HD2 PRO 93 25.000% * 4.3513% (0.11 0.97 0.02) = 4.351% kept HN GLU- 25 - HD2 PRO 93 25.000% * 0.1016% (0.13 0.02 0.02) = 0.102% Peak 3019 (4.60, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.534, support = 0.514, residual support = 0.223: HA1 GLY 109 - HD2 PRO 93 16.667% * 43.6522% (0.38 0.77 0.49) = 43.652% kept HA LYS+ 102 - HD2 PRO 93 16.667% * 42.7472% (0.72 0.40 0.02) = 42.747% kept HA TRP 49 - HD2 PRO 93 16.667% * 5.6100% (0.50 0.08 0.02) = 5.610% kept HA CYS 50 - HD2 PRO 93 16.667% * 4.3328% (0.35 0.08 0.02) = 4.333% kept HA CYS 21 - HD2 PRO 93 16.667% * 1.8775% (0.63 0.02 0.02) = 1.877% kept HA ALA 20 - HD2 PRO 93 16.667% * 1.7803% (0.13 0.09 0.02) = 1.780% kept Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 3020 (1.43, 3.58, 50.24 ppm): 13 chemical-shift based assignments, quality = 0.671, support = 1.23, residual support = 1.34: QB ALA 110 - HD2 PRO 93 7.692% * 44.3208% (0.69 1.70 3.00) = 44.321% kept HG LEU 80 - HD2 PRO 93 7.692% * 32.2268% (0.70 1.21 0.02) = 32.227% kept HB3 LEU 67 - HD2 PRO 93 7.692% * 11.7394% (0.69 0.45 0.02) = 11.739% kept HG12 ILE 19 - HD2 PRO 93 7.692% * 9.3019% (0.65 0.38 0.02) = 9.302% kept QB ALA 61 - HD2 PRO 93 7.692% * 0.5494% (0.72 0.02 0.02) = 0.549% QG LYS+ 66 - HD2 PRO 93 7.692% * 0.4409% (0.58 0.02 0.02) = 0.441% HG LEU 73 - HD2 PRO 93 7.692% * 0.3340% (0.44 0.02 0.02) = 0.334% HB2 LEU 80 - HD2 PRO 93 7.692% * 0.2680% (0.35 0.02 0.02) = 0.268% HG2 LYS+ 102 - HD2 PRO 93 7.692% * 0.2680% (0.35 0.02 0.02) = 0.268% HD3 LYS+ 121 - HD2 PRO 93 7.692% * 0.1878% (0.25 0.02 0.02) = 0.188% HB3 LYS+ 74 - HD2 PRO 93 7.692% * 0.1700% (0.22 0.02 0.02) = 0.170% HG LEU 40 - HD2 PRO 93 7.692% * 0.0964% (0.13 0.02 0.02) = 0.096% HB3 LEU 115 - HD2 PRO 93 7.692% * 0.0964% (0.13 0.02 0.02) = 0.096% Peak 3021 (1.42, 3.34, 50.24 ppm): 24 chemical-shift based assignments, quality = 0.6, support = 1.05, residual support = 4.56: QB ALA 110 - HD3 PRO 93 4.167% * 40.2583% (0.78 0.65 3.00) = 40.258% kept HG12 ILE 19 - HD3 PRO 93 4.167% * 27.4045% (0.83 0.41 0.02) = 27.405% kept HB3 LEU 67 - HD3 PRO 68 4.167% * 20.3523% (0.08 3.28 16.44) = 20.352% kept QG LYS+ 66 - HD3 PRO 93 4.167% * 2.2531% (0.28 0.10 0.02) = 2.253% kept HB2 LEU 80 - HD3 PRO 93 4.167% * 1.3535% (0.85 0.02 0.02) = 1.354% kept HG LEU 80 - HD3 PRO 93 4.167% * 1.1952% (0.75 0.02 0.02) = 1.195% kept HD3 LYS+ 121 - HD3 PRO 93 4.167% * 1.1952% (0.75 0.02 0.02) = 1.195% kept HB3 LYS+ 74 - HD3 PRO 93 4.167% * 1.1457% (0.72 0.02 0.02) = 1.146% kept QB ALA 61 - HD3 PRO 93 4.167% * 0.9256% (0.58 0.02 0.02) = 0.926% QB LEU 98 - HD3 PRO 93 4.167% * 0.7528% (0.47 0.02 0.02) = 0.753% HB3 LEU 67 - HD3 PRO 93 4.167% * 0.6965% (0.44 0.02 0.02) = 0.696% QB ALA 12 - HD3 PRO 93 4.167% * 0.3978% (0.25 0.02 0.02) = 0.398% HG LEU 73 - HD3 PRO 93 4.167% * 0.2506% (0.16 0.02 0.02) = 0.251% HB2 LEU 80 - HD3 PRO 68 4.167% * 0.2409% (0.15 0.02 0.02) = 0.241% HG12 ILE 19 - HD3 PRO 68 4.167% * 0.2351% (0.15 0.02 0.02) = 0.235% QB ALA 110 - HD3 PRO 68 4.167% * 0.2209% (0.14 0.02 0.02) = 0.221% HG LEU 80 - HD3 PRO 68 4.167% * 0.2127% (0.13 0.02 0.02) = 0.213% HD3 LYS+ 121 - HD3 PRO 68 4.167% * 0.2127% (0.13 0.02 0.02) = 0.213% HB3 LYS+ 74 - HD3 PRO 68 4.167% * 0.2039% (0.13 0.02 0.02) = 0.204% QB ALA 61 - HD3 PRO 68 4.167% * 0.1647% (0.10 0.02 0.02) = 0.165% QB LEU 98 - HD3 PRO 68 4.167% * 0.1340% (0.08 0.02 0.02) = 0.134% QG LYS+ 66 - HD3 PRO 68 4.167% * 0.0786% (0.05 0.02 0.02) = 0.079% QB ALA 12 - HD3 PRO 68 4.167% * 0.0708% (0.04 0.02 0.02) = 0.071% HG LEU 73 - HD3 PRO 68 4.167% * 0.0446% (0.03 0.02 0.02) = 0.045% Peak 3022 (0.65, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.285, support = 2.0, residual support = 5.59: QG2 ILE 89 - HB THR 94 100.000% *100.0000% (0.28 2.00 5.59) = 100.000% kept Peak 3023 (0.10, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.732, support = 1.74, residual support = 4.58: QD1 ILE 89 - HB THR 94 33.333% * 80.9927% (0.77 2.00 5.59) = 80.993% kept QG2 VAL 83 - HB THR 94 33.333% * 18.7885% (0.57 0.62 0.26) = 18.788% kept QD2 LEU 31 - HB THR 94 33.333% * 0.2188% (0.21 0.02 0.02) = 0.219% Peak 3024 (3.06, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.807, support = 2.86, residual support = 18.1: T HB2 PHE 45 - HB THR 94 33.333% * 95.0610% (0.81 10.00 2.96 18.97) = 95.061% kept QE LYS+ 111 - HB THR 94 33.333% * 4.8872% (0.83 1.00 0.99 1.30) = 4.887% kept HB2 CYS 21 - HB THR 94 33.333% * 0.0518% (0.44 1.00 0.02 0.02) = 0.052% Peak 3025 (5.59, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.146, support = 0.02, residual support = 0.02: HA LEU 73 - HB THR 94 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 3026 (8.03, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 2.52, residual support = 20.2: O HN THR 94 - HB THR 94 33.333% * 99.8964% (0.83 10.0 2.52 20.21) = 99.896% kept HN GLU- 79 - HB THR 94 33.333% * 0.0727% (0.61 1.0 0.02 0.02) = 0.073% HN SER 85 - HB THR 94 33.333% * 0.0309% (0.26 1.0 0.02 0.02) = 0.031% Peak 3027 (8.74, 3.95, 72.97 ppm): 2 chemical-shift based assignments, quality = 0.772, support = 2.83, residual support = 14.5: HN PHE 45 - HB THR 94 50.000% * 75.0637% (0.81 3.32 18.97) = 75.064% kept HN ALA 110 - HB THR 94 50.000% * 24.9363% (0.67 1.33 0.88) = 24.936% kept Peak 3028 (5.61, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.413: HA LYS+ 106 - QG2 THR 94 100.000% *100.0000% (0.41 0.02 0.41) = 100.000% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 3030 (9.88, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.79, residual support = 12.3: HN PHE 95 - QG2 THR 94 100.000% *100.0000% (0.97 3.79 12.34) = 100.000% kept Peak 3031 (4.33, 5.96, 55.53 ppm): 6 chemical-shift based assignments, quality = 0.585, support = 0.419, residual support = 0.199: HA LEU 104 - HA PHE 95 16.667% * 38.9068% (0.84 0.35 0.35) = 38.907% kept HA ASP- 86 - HA PHE 95 16.667% * 31.8417% (0.38 0.64 0.11) = 31.842% kept HA ALA 12 - HA PHE 95 16.667% * 17.6488% (0.34 0.39 0.16) = 17.649% kept HA TRP 87 - HA PHE 95 16.667% * 9.7509% (0.76 0.10 0.02) = 9.751% kept HA GLU- 14 - HA PHE 95 16.667% * 1.1900% (0.45 0.02 0.02) = 1.190% kept HA PHE 59 - HA PHE 95 16.667% * 0.6619% (0.25 0.02 0.02) = 0.662% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 3032 (7.03, 5.96, 55.53 ppm): 2 chemical-shift based assignments, quality = 0.848, support = 3.34, residual support = 69.6: QD PHE 95 - HA PHE 95 50.000% * 96.6908% (0.87 3.44 71.94) = 96.691% kept HN ALA 47 - HA PHE 95 50.000% * 3.3092% (0.28 0.37 0.94) = 3.309% kept Peak 3033 (9.33, 5.96, 55.53 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 3.85, residual support = 11.1: O HN MET 96 - HA PHE 95 50.000% * 99.9753% (0.80 10.0 3.85 11.07) = 99.975% kept HN PHE 72 - HA PHE 95 50.000% * 0.0247% (0.20 1.0 0.02 0.02) = 0.025% Peak 3034 (9.89, 5.96, 55.53 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.28, residual support = 71.9: O HN PHE 95 - HA PHE 95 100.000% *100.0000% (0.53 10.0 4.28 71.94) = 100.000% kept Peak 3035 (7.03, 3.20, 40.96 ppm): 2 chemical-shift based assignments, quality = 0.862, support = 2.98, residual support = 71.5: O QD PHE 95 - HB2 PHE 95 50.000% * 99.4148% (0.87 10.0 3.00 71.94) = 99.415% kept HN ALA 47 - HB2 PHE 95 50.000% * 0.5852% (0.28 1.0 0.37 0.94) = 0.585% Peak 3036 (7.03, 2.54, 40.96 ppm): 2 chemical-shift based assignments, quality = 0.856, support = 3.25, residual support = 70.6: O QD PHE 95 - HB3 PHE 95 50.000% * 98.0621% (0.87 10.0 3.29 71.94) = 98.062% kept HN ALA 47 - HB3 PHE 95 50.000% * 1.9379% (0.28 1.0 1.23 0.94) = 1.938% kept Peak 3037 (9.89, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.12, residual support = 71.9: O HN PHE 95 - HB3 PHE 95 100.000% *100.0000% (0.53 10.0 4.12 71.94) = 100.000% kept Peak 3038 (9.89, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 3.82, residual support = 71.9: O HN PHE 95 - HB2 PHE 95 100.000% *100.0000% (0.53 10.0 3.82 71.94) = 100.000% kept Peak 3039 (1.14, 2.54, 40.96 ppm): 6 chemical-shift based assignments, quality = 0.837, support = 1.33, residual support = 12.3: QG2 VAL 107 - HB3 PHE 95 16.667% * 38.5692% (0.84 1.86 30.62) = 38.569% kept HG2 LYS+ 121 - HB3 PHE 95 16.667% * 26.0779% (0.98 1.07 0.84) = 26.078% kept QB ALA 20 - HB3 PHE 95 16.667% * 24.0669% (0.90 1.08 0.79) = 24.067% kept HG13 ILE 103 - HB3 PHE 95 16.667% * 7.6424% (0.38 0.82 0.54) = 7.642% kept HG13 ILE 119 - HB3 PHE 95 16.667% * 3.4568% (0.41 0.34 0.02) = 3.457% kept HB3 LEU 31 - HB3 PHE 95 16.667% * 0.1868% (0.38 0.02 0.02) = 0.187% Peak 3040 (0.60, 2.54, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.802, support = 1.02, residual support = 1.42: QD2 LEU 115 - HB3 PHE 95 14.286% * 27.9144% (0.90 1.19 3.81) = 27.914% kept QD1 LEU 104 - HB3 PHE 95 14.286% * 23.7641% (1.00 0.91 0.35) = 23.764% kept QD1 LEU 63 - HB3 PHE 95 14.286% * 21.3808% (0.57 1.44 1.03) = 21.381% kept QD2 LEU 80 - HB3 PHE 95 14.286% * 14.1429% (0.92 0.58 0.27) = 14.143% kept QD1 LEU 73 - HB3 PHE 95 14.286% * 10.5055% (0.57 0.71 0.19) = 10.506% kept QG2 ILE 89 - HB3 PHE 95 14.286% * 1.9113% (0.15 0.47 0.02) = 1.911% kept QG1 VAL 83 - HB3 PHE 95 14.286% * 0.3810% (0.73 0.02 0.02) = 0.381% Peak 3041 (0.38, 2.54, 40.96 ppm): 4 chemical-shift based assignments, quality = 0.618, support = 0.744, residual support = 1.44: QB ALA 64 - HB3 PHE 95 25.000% * 37.7995% (0.53 1.04 2.29) = 37.800% kept QB ALA 47 - HB3 PHE 95 25.000% * 36.3616% (0.76 0.69 0.94) = 36.362% kept QG1 VAL 42 - HB3 PHE 95 25.000% * 18.1556% (0.65 0.41 0.10) = 18.156% kept HG2 LYS+ 112 - HB3 PHE 95 25.000% * 7.6832% (0.31 0.36 2.78) = 7.683% kept Peak 3042 (1.13, 3.20, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.58, support = 2.11, residual support = 13.5: QG2 VAL 107 - HB2 PHE 95 14.286% * 42.6100% (0.34 3.56 30.62) = 42.610% kept QB ALA 20 - HB2 PHE 95 14.286% * 33.1722% (0.92 1.02 0.79) = 33.172% kept HG2 LYS+ 121 - HB2 PHE 95 14.286% * 22.6448% (0.57 1.14 0.84) = 22.645% kept HG13 ILE 119 - HB2 PHE 95 14.286% * 0.6297% (0.90 0.02 0.02) = 0.630% HB3 LEU 31 - HB2 PHE 95 14.286% * 0.6091% (0.87 0.02 0.02) = 0.609% HD3 LYS+ 112 - HB2 PHE 95 14.286% * 0.1952% (0.28 0.02 2.78) = 0.195% QG1 VAL 24 - HB2 PHE 95 14.286% * 0.1390% (0.20 0.02 0.02) = 0.139% Peak 3043 (2.40, 3.20, 40.96 ppm): 6 chemical-shift based assignments, quality = 0.781, support = 3.85, residual support = 29.4: T HB VAL 107 - HB2 PHE 95 16.667% * 95.5289% (0.80 10.00 3.98 30.62) = 95.529% kept QE LYS+ 112 - HB2 PHE 95 16.667% * 2.6936% (0.38 1.00 1.20 2.78) = 2.694% kept HB3 PHE 45 - HB2 PHE 95 16.667% * 1.5643% (0.38 1.00 0.70 2.00) = 1.564% kept QG GLN 32 - HB2 PHE 95 16.667% * 0.1129% (0.95 1.00 0.02 0.02) = 0.113% QG GLU- 79 - HB2 PHE 95 16.667% * 0.0819% (0.69 1.00 0.02 0.02) = 0.082% HB2 GLU- 100 - HB2 PHE 95 16.667% * 0.0184% (0.15 1.00 0.02 0.02) = 0.018% Peak 3044 (0.10, 1.19, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 0.652, residual support = 3.97: QD1 ILE 89 - QG2 THR 94 33.333% * 69.5812% (0.92 0.75 5.59) = 69.581% kept QG2 VAL 83 - QG2 THR 94 33.333% * 29.9176% (0.69 0.43 0.26) = 29.918% kept QD2 LEU 31 - QG2 THR 94 33.333% * 0.5012% (0.25 0.02 0.02) = 0.501% Peak 3045 (5.63, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.972, support = 1.04, residual support = 2.07: T HA LYS+ 106 - HA MET 96 100.000% *100.0000% (0.97 10.00 1.04 2.07) = 100.000% kept Peak 3046 (8.40, 5.31, 54.03 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 5.67, residual support = 32.7: O HN PHE 97 - HA MET 96 33.333% * 92.2190% (0.88 10.0 6.01 35.35) = 92.219% kept HN LEU 115 - HA MET 96 33.333% * 7.7524% (0.88 1.0 1.68 1.28) = 7.752% kept HN ASP- 113 - HA MET 96 33.333% * 0.0286% (0.27 1.0 0.02 0.02) = 0.029% Peak 3047 (9.31, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.634, support = 4.04, residual support = 110.5: O HN MET 96 - HA MET 96 100.000% *100.0000% (0.63 10.0 4.04 110.46) = 100.000% kept Peak 3048 (6.70, 2.21, 36.87 ppm): 3 chemical-shift based assignments, quality = 0.653, support = 1.6, residual support = 2.19: T HZ PHE 72 - HB2 MET 96 33.333% * 54.7348% (0.76 10.00 1.50 2.28) = 54.735% kept T QE PHE 45 - HB2 MET 96 33.333% * 38.0739% (0.49 10.00 1.64 2.05) = 38.074% kept QD PHE 72 - HB2 MET 96 33.333% * 7.1912% (0.69 1.00 2.19 2.28) = 7.191% kept Peak 3049 (8.39, 2.21, 36.87 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 5.19, residual support = 29.6: HN PHE 97 - HB2 MET 96 25.000% * 83.1419% (0.92 6.00 35.35) = 83.142% kept HN LEU 115 - HB2 MET 96 25.000% * 16.6714% (0.92 1.20 1.28) = 16.671% kept HN ALA 12 - HB2 MET 96 25.000% * 0.1461% (0.49 0.02 0.02) = 0.146% HN ASN 35 - HB2 MET 96 25.000% * 0.0406% (0.14 0.02 0.02) = 0.041% Peak 3050 (9.31, 2.21, 36.87 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 3.94, residual support = 110.5: O HN MET 96 - HB2 MET 96 100.000% *100.0000% (0.65 10.0 3.94 110.46) = 100.000% kept Peak 3051 (6.72, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.872, support = 0.729, residual support = 2.28: HZ PHE 72 - HB3 MET 96 50.000% * 84.4334% (0.99 0.75 2.28) = 84.433% kept QD PHE 72 - HB3 MET 96 50.000% * 15.5666% (0.22 0.62 2.28) = 15.567% kept Peak 3052 (9.31, 1.93, 36.87 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 3.86, residual support = 110.5: O HN MET 96 - HB3 MET 96 100.000% *100.0000% (0.65 10.0 3.86 110.46) = 100.000% kept Peak 3053 (0.74, 2.21, 36.87 ppm): 6 chemical-shift based assignments, quality = 0.86, support = 1.26, residual support = 4.04: QG1 VAL 43 - HB2 MET 96 16.667% * 37.2258% (0.73 1.91 10.32) = 37.226% kept QG2 THR 46 - HB2 MET 96 16.667% * 29.8310% (0.98 1.13 0.46) = 29.831% kept QG2 VAL 18 - HB2 MET 96 16.667% * 16.8005% (0.92 0.68 0.29) = 16.801% kept QD1 ILE 19 - HB2 MET 96 16.667% * 15.4300% (0.92 0.62 0.10) = 15.430% kept QD2 LEU 104 - HB2 MET 96 16.667% * 0.4301% (0.80 0.02 0.02) = 0.430% QG1 VAL 41 - HB2 MET 96 16.667% * 0.2826% (0.53 0.02 0.02) = 0.283% Peak 3054 (0.08, 2.21, 36.87 ppm): 3 chemical-shift based assignments, quality = 0.794, support = 1.54, residual support = 3.28: QD1 ILE 89 - HB2 MET 96 33.333% * 51.7017% (0.69 1.83 4.85) = 51.702% kept QG2 VAL 83 - HB2 MET 96 33.333% * 47.5392% (0.92 1.25 1.62) = 47.539% kept QD2 LEU 31 - HB2 MET 96 33.333% * 0.7591% (0.92 0.02 0.02) = 0.759% Peak 3055 (0.10, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.675, support = 1.79, residual support = 4.71: T QD1 ILE 89 - HB3 MET 96 50.000% * 95.6496% (0.69 10.00 1.81 4.85) = 95.650% kept QG2 VAL 83 - HB3 MET 96 50.000% * 4.3504% (0.41 1.00 1.37 1.62) = 4.350% kept Peak 3056 (8.39, 2.61, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.92, support = 4.58, residual support = 26.2: HN PHE 97 - HG2 MET 96 12.500% * 73.2374% (0.92 5.53 35.35) = 73.237% kept HN LEU 115 - HG2 MET 96 12.500% * 26.3763% (0.92 1.99 1.28) = 26.376% kept HN ALA 12 - HG2 MET 96 12.500% * 0.1396% (0.49 0.02 0.02) = 0.140% HN PHE 97 - HB2 PRO 52 12.500% * 0.0778% (0.27 0.02 0.02) = 0.078% HN LEU 115 - HB2 PRO 52 12.500% * 0.0778% (0.27 0.02 0.02) = 0.078% HN ALA 12 - HB2 PRO 52 12.500% * 0.0410% (0.14 0.02 0.02) = 0.041% HN ASN 35 - HG2 MET 96 12.500% * 0.0388% (0.14 0.02 0.02) = 0.039% HN ASN 35 - HB2 PRO 52 12.500% * 0.0114% (0.04 0.02 0.02) = 0.011% Peak 3057 (8.40, 2.47, 32.67 ppm): 3 chemical-shift based assignments, quality = 0.527, support = 4.59, residual support = 28.0: HN PHE 97 - HG3 MET 96 33.333% * 78.4752% (0.54 5.53 35.35) = 78.475% kept HN LEU 115 - HG3 MET 96 33.333% * 16.8808% (0.54 1.19 1.28) = 16.881% kept HN ASP- 113 - HG3 MET 96 33.333% * 4.6440% (0.17 1.06 0.02) = 4.644% kept Peak 3058 (1.19, 2.61, 32.67 ppm): 12 chemical-shift based assignments, quality = 0.88, support = 1.05, residual support = 3.13: HB3 LYS+ 112 - HG2 MET 96 8.333% * 41.7008% (0.98 1.50 4.66) = 41.701% kept HD2 LYS+ 112 - HG2 MET 96 8.333% * 22.7113% (0.87 0.92 4.66) = 22.711% kept QG2 THR 94 - HG2 MET 96 8.333% * 14.7567% (0.99 0.52 0.48) = 14.757% kept HB3 LEU 71 - HG2 MET 96 8.333% * 14.1851% (0.80 0.62 0.37) = 14.185% kept HG13 ILE 103 - HG2 MET 96 8.333% * 5.8847% (0.25 0.83 0.02) = 5.885% kept QG2 THR 94 - HB2 PRO 52 8.333% * 0.1652% (0.29 0.02 0.02) = 0.165% HB3 LYS+ 112 - HB2 PRO 52 8.333% * 0.1634% (0.29 0.02 0.02) = 0.163% HD2 LYS+ 112 - HB2 PRO 52 8.333% * 0.1446% (0.25 0.02 0.02) = 0.145% HB3 LEU 71 - HB2 PRO 52 8.333% * 0.1335% (0.24 0.02 0.02) = 0.133% HG3 LYS+ 111 - HG2 MET 96 8.333% * 0.0875% (0.15 0.02 0.02) = 0.088% HG13 ILE 103 - HB2 PRO 52 8.333% * 0.0416% (0.07 0.02 0.02) = 0.042% HG3 LYS+ 111 - HB2 PRO 52 8.333% * 0.0257% (0.05 0.02 0.02) = 0.026% Peak 3059 (0.98, 2.61, 32.67 ppm): 16 chemical-shift based assignments, quality = 0.889, support = 1.46, residual support = 0.421: QD2 LEU 40 - HG2 MET 96 6.250% * 41.0685% (0.95 2.12 0.70) = 41.068% kept QD1 LEU 67 - HG2 MET 96 6.250% * 27.6129% (0.97 1.40 0.44) = 27.613% kept QG2 ILE 103 - HG2 MET 96 6.250% * 10.1789% (1.00 0.50 0.02) = 10.179% kept HG3 LYS+ 74 - HG2 MET 96 6.250% * 9.9077% (0.99 0.49 0.02) = 9.908% kept HB VAL 75 - HG2 MET 96 6.250% * 9.2023% (0.38 1.20 0.10) = 9.202% kept QD1 ILE 103 - HG2 MET 96 6.250% * 0.9709% (0.49 0.10 0.02) = 0.971% QD2 LEU 71 - HG2 MET 96 6.250% * 0.2486% (0.61 0.02 0.37) = 0.249% QG2 ILE 119 - HG2 MET 96 6.250% * 0.1265% (0.31 0.02 0.02) = 0.127% QG2 ILE 103 - HB2 PRO 52 6.250% * 0.1202% (0.29 0.02 0.02) = 0.120% HG3 LYS+ 74 - HB2 PRO 52 6.250% * 0.1194% (0.29 0.02 0.02) = 0.119% QD1 LEU 67 - HB2 PRO 52 6.250% * 0.1162% (0.28 0.02 0.02) = 0.116% QD2 LEU 40 - HB2 PRO 52 6.250% * 0.1139% (0.28 0.02 0.02) = 0.114% QD2 LEU 71 - HB2 PRO 52 6.250% * 0.0730% (0.18 0.02 0.02) = 0.073% QD1 ILE 103 - HB2 PRO 52 6.250% * 0.0586% (0.14 0.02 0.02) = 0.059% HB VAL 75 - HB2 PRO 52 6.250% * 0.0452% (0.11 0.02 0.02) = 0.045% QG2 ILE 119 - HB2 PRO 52 6.250% * 0.0372% (0.09 0.02 0.02) = 0.037% Peak 3060 (1.37, 2.47, 32.67 ppm): 14 chemical-shift based assignments, quality = 0.542, support = 1.01, residual support = 3.45: HB2 LYS+ 112 - HG3 MET 96 7.143% * 71.7258% (0.60 1.36 4.66) = 71.726% kept HG3 LYS+ 102 - HG3 MET 96 7.143% * 5.8094% (0.59 0.11 0.02) = 5.809% kept HB3 LEU 73 - HG3 MET 96 7.143% * 5.5797% (0.57 0.11 0.02) = 5.580% kept HG3 LYS+ 106 - HG3 MET 96 7.143% * 4.9326% (0.61 0.09 2.07) = 4.933% kept HG LEU 98 - HG3 MET 96 7.143% * 4.5248% (0.25 0.21 0.02) = 4.525% kept QB LEU 98 - HG3 MET 96 7.143% * 2.4504% (0.14 0.21 0.02) = 2.450% kept HB VAL 42 - HG3 MET 96 7.143% * 0.9546% (0.54 0.02 0.02) = 0.955% HG3 LYS+ 65 - HG3 MET 96 7.143% * 0.9546% (0.54 0.02 0.02) = 0.955% HG3 LYS+ 33 - HG3 MET 96 7.143% * 0.8891% (0.51 0.02 0.02) = 0.889% HB3 PRO 93 - HG3 MET 96 7.143% * 0.6026% (0.34 0.02 0.02) = 0.603% QB ALA 84 - HG3 MET 96 7.143% * 0.5600% (0.32 0.02 0.02) = 0.560% QB ALA 12 - HG3 MET 96 7.143% * 0.4772% (0.27 0.02 0.02) = 0.477% QB ALA 124 - HG3 MET 96 7.143% * 0.3285% (0.19 0.02 0.02) = 0.329% HB3 ASP- 44 - HG3 MET 96 7.143% * 0.2107% (0.12 0.02 0.02) = 0.211% Peak 3061 (1.19, 2.47, 32.67 ppm): 6 chemical-shift based assignments, quality = 0.531, support = 1.98, residual support = 4.41: T HD2 LYS+ 112 - HG3 MET 96 16.667% * 81.9472% (0.53 10.00 1.97 4.66) = 81.947% kept HB3 LYS+ 112 - HG3 MET 96 16.667% * 12.1564% (0.59 1.00 2.58 4.66) = 12.156% kept QG2 THR 94 - HG3 MET 96 16.667% * 4.3808% (0.60 1.00 0.92 0.48) = 4.381% kept HG13 ILE 103 - HG3 MET 96 16.667% * 1.0750% (0.15 1.00 0.90 0.02) = 1.075% kept HB3 LEU 71 - HG3 MET 96 16.667% * 0.4258% (0.49 1.00 0.11 0.37) = 0.426% HG3 LYS+ 111 - HG3 MET 96 16.667% * 0.0148% (0.09 1.00 0.02 0.02) = 0.015% Peak 3062 (0.98, 2.47, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.532, support = 0.791, residual support = 0.358: QD2 LEU 40 - HG3 MET 96 12.500% * 34.4509% (0.57 1.10 0.70) = 34.451% kept QD1 LEU 67 - HG3 MET 96 12.500% * 22.6741% (0.59 0.71 0.44) = 22.674% kept QG2 ILE 103 - HG3 MET 96 12.500% * 14.1101% (0.61 0.43 0.02) = 14.110% kept HG3 LYS+ 74 - HG3 MET 96 12.500% * 13.6499% (0.60 0.42 0.02) = 13.650% kept HB VAL 75 - HG3 MET 96 12.500% * 12.6923% (0.23 1.02 0.10) = 12.692% kept QD1 ILE 103 - HG3 MET 96 12.500% * 1.8182% (0.30 0.11 0.02) = 1.818% kept QD2 LEU 71 - HG3 MET 96 12.500% * 0.4006% (0.37 0.02 0.37) = 0.401% QG2 ILE 119 - HG3 MET 96 12.500% * 0.2039% (0.19 0.02 0.02) = 0.204% Peak 3063 (9.70, 5.36, 56.63 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.3, residual support = 9.93: O HN LEU 98 - HA PHE 97 100.000% *100.0000% (0.80 10.0 3.30 9.93) = 100.000% kept Peak 3064 (8.40, 5.36, 56.63 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.33, residual support = 54.8: O HN PHE 97 - HA PHE 97 33.333% * 95.5115% (0.90 10.0 4.49 57.31) = 95.512% kept HN LEU 115 - HA PHE 97 33.333% * 4.4589% (0.90 1.0 0.93 0.33) = 4.459% kept HN ASP- 113 - HA PHE 97 33.333% * 0.0296% (0.28 1.0 0.02 0.02) = 0.030% Peak 3065 (7.15, 2.99, 40.60 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 2.43, residual support = 57.3: O T QD PHE 97 - HB2 PHE 97 50.000% * 99.9164% (0.45 10.0 10.00 2.44 57.31) = 99.916% kept HZ3 TRP 87 - HB2 PHE 97 50.000% * 0.0836% (0.38 1.0 1.00 0.02 0.02) = 0.084% Peak 3066 (7.80, 2.99, 40.60 ppm): 2 chemical-shift based assignments, quality = 0.93, support = 7.55, residual support = 43.8: HN ASP- 105 - HB2 PHE 97 50.000% * 97.2337% (0.95 7.75 45.09) = 97.234% kept HN ALA 88 - HB2 PHE 97 50.000% * 2.7663% (0.38 0.56 0.02) = 2.766% kept Peak 3067 (8.40, 2.99, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.42, residual support = 53.9: O HN PHE 97 - HB2 PHE 97 33.333% * 93.9934% (0.90 10.0 4.62 57.31) = 93.993% kept HN LEU 115 - HB2 PHE 97 33.333% * 5.9775% (0.90 1.0 1.27 0.33) = 5.977% kept HN ASP- 113 - HB2 PHE 97 33.333% * 0.0291% (0.28 1.0 0.02 0.02) = 0.029% Peak 3068 (1.86, 2.99, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.904, support = 2.99, residual support = 29.3: T HB3 ASP- 105 - HB2 PHE 97 7.692% * 54.2072% (0.99 10.00 3.61 45.09) = 54.207% kept T QB LYS+ 106 - HB2 PHE 97 7.692% * 43.7933% (0.80 10.00 2.34 11.16) = 43.793% kept HB ILE 103 - HB2 PHE 97 7.692% * 1.6539% (1.00 1.00 0.60 0.02) = 1.654% kept HG3 PRO 68 - HB2 PHE 97 7.692% * 0.0546% (1.00 1.00 0.02 0.02) = 0.055% HG2 ARG+ 54 - HB2 PHE 97 7.692% * 0.0546% (1.00 1.00 0.02 0.02) = 0.055% QB LYS+ 33 - HB2 PHE 97 7.692% * 0.0517% (0.95 1.00 0.02 0.02) = 0.052% HB3 GLN 90 - HB2 PHE 97 7.692% * 0.0490% (0.90 1.00 0.02 0.02) = 0.049% QB LYS+ 81 - HB2 PHE 97 7.692% * 0.0457% (0.84 1.00 0.02 0.02) = 0.046% HB3 PRO 52 - HB2 PHE 97 7.692% * 0.0225% (0.41 1.00 0.02 0.02) = 0.022% HG LEU 123 - HB2 PHE 97 7.692% * 0.0225% (0.41 1.00 0.02 0.02) = 0.022% HB ILE 56 - HB2 PHE 97 7.692% * 0.0205% (0.38 1.00 0.02 0.02) = 0.021% HB3 LYS+ 38 - HB2 PHE 97 7.692% * 0.0136% (0.25 1.00 0.02 0.02) = 0.014% HG12 ILE 103 - HB2 PHE 97 7.692% * 0.0108% (0.20 1.00 0.02 0.02) = 0.011% Peak 3069 (1.01, 2.99, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.442, support = 2.84, residual support = 4.7: T HB2 LEU 104 - HB2 PHE 97 12.500% * 62.4870% (0.31 10.00 3.61 6.43) = 62.487% kept HB VAL 75 - HB2 PHE 97 12.500% * 17.5828% (0.95 1.00 1.84 2.11) = 17.583% kept QD2 LEU 40 - HB2 PHE 97 12.500% * 7.0752% (0.38 1.00 1.86 2.32) = 7.075% kept QD1 ILE 119 - HB2 PHE 97 12.500% * 6.6674% (0.61 1.00 1.09 2.23) = 6.667% kept QG2 ILE 103 - HB2 PHE 97 12.500% * 3.4229% (0.25 1.00 1.36 0.02) = 3.423% kept QD1 LEU 67 - HB2 PHE 97 12.500% * 2.0370% (0.34 1.00 0.59 0.02) = 2.037% kept HG3 LYS+ 74 - HB2 PHE 97 12.500% * 0.6876% (0.18 1.00 0.39 0.02) = 0.688% QG2 VAL 108 - HB2 PHE 97 12.500% * 0.0401% (0.20 1.00 0.02 0.02) = 0.040% Peak 3070 (1.01, 2.36, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.449, support = 1.62, residual support = 2.56: T QD2 LEU 40 - HB3 PHE 97 12.500% * 62.8907% (0.36 10.00 1.55 2.32) = 62.891% kept HB VAL 75 - HB3 PHE 97 12.500% * 17.8832% (0.89 1.00 1.75 2.11) = 17.883% kept HB2 LEU 104 - HB3 PHE 97 12.500% * 9.6612% (0.29 1.00 2.89 6.43) = 9.661% kept QD1 ILE 119 - HB3 PHE 97 12.500% * 4.5050% (0.57 1.00 0.69 2.23) = 4.505% kept QD1 LEU 67 - HB3 PHE 97 12.500% * 2.1248% (0.32 1.00 0.58 0.02) = 2.125% kept QG2 ILE 103 - HB3 PHE 97 12.500% * 2.0090% (0.24 1.00 0.74 0.02) = 2.009% kept HG3 LYS+ 74 - HB3 PHE 97 12.500% * 0.8833% (0.17 1.00 0.47 0.02) = 0.883% QG2 VAL 108 - HB3 PHE 97 12.500% * 0.0428% (0.19 1.00 0.02 0.02) = 0.043% Peak 3071 (7.13, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.868, support = 2.69, residual support = 57.0: O T QD PHE 97 - HB3 PHE 97 33.333% * 99.3904% (0.87 10.0 10.00 2.71 57.31) = 99.390% kept HZ3 TRP 87 - HB3 PHE 97 33.333% * 0.5857% (0.82 1.0 1.00 0.13 0.02) = 0.586% HE3 TRP 49 - HB3 PHE 97 33.333% * 0.0240% (0.21 1.0 1.00 0.02 0.02) = 0.024% Peak 3072 (7.82, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.456, support = 5.0, residual support = 44.6: HN ASP- 105 - HB3 PHE 97 33.333% * 98.9983% (0.46 5.05 45.09) = 98.998% kept HN ALA 88 - HB3 PHE 97 33.333% * 0.6992% (0.82 0.02 0.02) = 0.699% HN PHE 55 - HB3 PHE 97 33.333% * 0.3025% (0.36 0.02 0.02) = 0.303% Peak 3073 (8.40, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 4.79, residual support = 55.2: O HN PHE 97 - HB3 PHE 97 33.333% * 96.2303% (0.85 10.0 4.95 57.31) = 96.230% kept HN LEU 115 - HB3 PHE 97 33.333% * 3.7398% (0.85 1.0 0.78 0.33) = 3.740% kept HN ASP- 113 - HB3 PHE 97 33.333% * 0.0298% (0.26 1.0 0.02 0.02) = 0.030% Peak 3074 (1.87, 2.36, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.627, support = 1.48, residual support = 19.8: HB3 ASP- 105 - HB3 PHE 97 7.692% * 35.7306% (0.72 1.00 2.24 45.09) = 35.731% kept QB LYS+ 106 - HB3 PHE 97 7.692% * 32.7334% (0.93 1.00 1.60 11.16) = 32.733% kept T HB3 PRO 58 - HB3 PHE 97 7.692% * 25.1926% (0.21 10.00 0.54 0.11) = 25.193% kept HB2 MET 92 - HB3 PHE 97 7.692% * 3.4530% (0.36 1.00 0.44 0.02) = 3.453% kept QB LYS+ 81 - HB3 PHE 97 7.692% * 0.4022% (0.91 1.00 0.02 0.02) = 0.402% HB3 GLN 90 - HB3 PHE 97 7.692% * 0.3847% (0.87 1.00 0.02 0.02) = 0.385% HB ILE 56 - HB3 PHE 97 7.692% * 0.3615% (0.82 1.00 0.02 0.02) = 0.362% QB LYS+ 33 - HB3 PHE 97 7.692% * 0.3615% (0.82 1.00 0.02 0.02) = 0.362% HB3 LYS+ 38 - HB3 PHE 97 7.692% * 0.3026% (0.69 1.00 0.02 0.02) = 0.303% HG2 ARG+ 54 - HB3 PHE 97 7.692% * 0.3026% (0.69 1.00 0.02 0.02) = 0.303% HB ILE 103 - HB3 PHE 97 7.692% * 0.2863% (0.65 1.00 0.02 0.02) = 0.286% HG3 PRO 68 - HB3 PHE 97 7.692% * 0.2696% (0.61 1.00 0.02 0.02) = 0.270% HB3 GLN 30 - HB3 PHE 97 7.692% * 0.2193% (0.50 1.00 0.02 0.02) = 0.219% Peak 3075 (1.80, 5.51, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.467, support = 2.35, residual support = 9.43: HG12 ILE 103 - HA LEU 98 12.500% * 49.0580% (0.25 4.05 13.09) = 49.058% kept QB LYS+ 102 - HA LEU 98 12.500% * 27.8400% (0.98 0.58 0.02) = 27.840% kept HB VAL 41 - HA LEU 98 12.500% * 19.2103% (0.38 1.05 15.64) = 19.210% kept QB LYS+ 65 - HA LEU 98 12.500% * 0.9715% (1.00 0.02 0.02) = 0.972% HB2 LEU 71 - HA LEU 98 12.500% * 0.9694% (1.00 0.02 0.02) = 0.969% HG2 PRO 93 - HA LEU 98 12.500% * 0.8115% (0.84 0.02 0.02) = 0.811% HB3 GLN 17 - HA LEU 98 12.500% * 0.5893% (0.61 0.02 0.02) = 0.589% QB LYS+ 66 - HA LEU 98 12.500% * 0.5500% (0.57 0.02 0.02) = 0.550% Peak 3076 (4.29, 5.51, 53.84 ppm): 12 chemical-shift based assignments, quality = 0.567, support = 2.8, residual support = 12.1: HA ILE 103 - HA LEU 98 8.333% * 67.1727% (0.73 2.83 13.09) = 67.173% kept HA LEU 104 - HA LEU 98 8.333% * 28.6123% (0.28 3.15 11.45) = 28.612% kept HA MET 11 - HA LEU 98 8.333% * 0.6037% (0.92 0.02 0.02) = 0.604% HA ASP- 44 - HA LEU 98 8.333% * 0.5865% (0.90 0.02 0.02) = 0.587% HB THR 77 - HA LEU 98 8.333% * 0.5463% (0.84 0.02 0.02) = 0.546% HA SER 85 - HA LEU 98 8.333% * 0.5463% (0.84 0.02 0.02) = 0.546% HA ALA 12 - HA LEU 98 8.333% * 0.4998% (0.76 0.02 0.02) = 0.500% HA ASP- 86 - HA LEU 98 8.333% * 0.4749% (0.73 0.02 0.02) = 0.475% HA GLU- 14 - HA LEU 98 8.333% * 0.4231% (0.65 0.02 0.02) = 0.423% HA GLU- 79 - HA LEU 98 8.333% * 0.2231% (0.34 0.02 0.02) = 0.223% HA THR 39 - HA LEU 98 8.333% * 0.1818% (0.28 0.02 0.02) = 0.182% HA1 GLY 51 - HA LEU 98 8.333% * 0.1294% (0.20 0.02 0.02) = 0.129% Peak 3077 (7.80, 5.51, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.939, support = 3.97, residual support = 7.05: HN ASP- 105 - HA LEU 98 50.000% * 98.7766% (0.95 4.02 7.14) = 98.777% kept HN ALA 88 - HA LEU 98 50.000% * 1.2234% (0.38 0.13 0.02) = 1.223% kept Peak 3078 (8.34, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.799, support = 4.39, residual support = 16.8: O HN LYS+ 99 - HA LEU 98 25.000% * 99.7964% (0.80 10.0 4.40 16.80) = 99.796% kept HE1 HIS 122 - HA LEU 98 25.000% * 0.0905% (0.73 1.0 0.02 0.02) = 0.091% HN GLU- 14 - HA LEU 98 25.000% * 0.0706% (0.57 1.0 0.02 0.02) = 0.071% HN ASN 35 - HA LEU 98 25.000% * 0.0425% (0.34 1.0 0.02 0.02) = 0.043% Peak 3079 (9.38, 5.51, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.918, support = 3.86, residual support = 11.3: HN LEU 104 - HA LEU 98 50.000% * 98.4171% (0.92 3.92 11.45) = 98.417% kept HN PHE 72 - HA LEU 98 50.000% * 1.5829% (0.61 0.10 0.02) = 1.583% kept Peak 3080 (9.69, 5.51, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.8, residual support = 70.7: O HN LEU 98 - HA LEU 98 100.000% *100.0000% (0.98 10.0 4.80 70.72) = 100.000% kept Peak 3081 (1.84, 1.41, 47.50 ppm): 13 chemical-shift based assignments, quality = 0.422, support = 1.67, residual support = 13.7: T HB VAL 41 - QB LEU 98 7.692% * 76.6757% (0.42 10.00 1.85 15.64) = 76.676% kept HG12 ILE 103 - QB LEU 98 7.692% * 10.8360% (0.56 1.00 1.96 13.09) = 10.836% kept T QB LYS+ 106 - QB LEU 98 7.692% * 7.3515% (0.27 10.00 0.28 0.02) = 7.351% kept HB3 ASP- 105 - QB LEU 98 7.692% * 3.4675% (0.53 1.00 0.67 7.14) = 3.468% kept T QB LYS+ 33 - QB LEU 98 7.692% * 0.8307% (0.42 10.00 0.02 0.02) = 0.831% HB3 PRO 52 - QB LEU 98 7.692% * 0.1530% (0.78 1.00 0.02 0.02) = 0.153% HG LEU 123 - QB LEU 98 7.692% * 0.1530% (0.78 1.00 0.02 0.02) = 0.153% HG3 PRO 68 - QB LEU 98 7.692% * 0.1239% (0.63 1.00 0.02 0.02) = 0.124% HB ILE 103 - QB LEU 98 7.692% * 0.1172% (0.60 1.00 0.02 13.09) = 0.117% HG2 ARG+ 54 - QB LEU 98 7.692% * 0.1104% (0.56 1.00 0.02 0.02) = 0.110% HB3 GLN 90 - QB LEU 98 7.692% * 0.0702% (0.36 1.00 0.02 0.02) = 0.070% QB LYS+ 81 - QB LEU 98 7.692% * 0.0582% (0.30 1.00 0.02 0.02) = 0.058% QB LYS+ 66 - QB LEU 98 7.692% * 0.0527% (0.27 1.00 0.02 0.02) = 0.053% Peak 3082 (8.35, 1.41, 47.50 ppm): 5 chemical-shift based assignments, quality = 0.27, support = 3.85, residual support = 16.4: HN LYS+ 99 - QB LEU 98 20.000% * 97.4197% (0.27 3.95 16.80) = 97.420% kept HN ASN 35 - QB LEU 98 20.000% * 1.3352% (0.72 0.02 0.02) = 1.335% kept HN ALA 12 - QB LEU 98 20.000% * 0.5999% (0.33 0.02 0.02) = 0.600% HE1 HIS 122 - QB LEU 98 20.000% * 0.3986% (0.22 0.02 0.02) = 0.399% HN GLU- 14 - QB LEU 98 20.000% * 0.2466% (0.13 0.02 0.02) = 0.247% Peak 3083 (9.02, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 1.94, residual support = 15.6: HN VAL 41 - QB LEU 98 100.000% *100.0000% (0.85 1.94 15.64) = 100.000% kept Peak 3084 (9.69, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 4.54, residual support = 70.7: O HN LEU 98 - QB LEU 98 100.000% *100.0000% (0.85 10.0 4.54 70.72) = 100.000% kept Peak 3085 (5.52, 1.35, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 4.04, residual support = 70.7: O HA LEU 98 - HG LEU 98 100.000% *100.0000% (0.69 10.0 4.04 70.72) = 100.000% kept Peak 3086 (9.69, 1.35, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.57, residual support = 70.7: HN LEU 98 - HG LEU 98 100.000% *100.0000% (0.98 3.57 70.72) = 100.000% kept Peak 3087 (4.31, 0.71, 25.69 ppm): 9 chemical-shift based assignments, quality = 0.655, support = 2.82, residual support = 11.2: T HA LEU 104 - QD1 LEU 98 11.111% * 71.3321% (0.76 10.00 2.80 11.45) = 71.332% kept T HA ILE 103 - QD1 LEU 98 11.111% * 23.2742% (0.25 10.00 3.41 13.09) = 23.274% kept HA ASP- 86 - QD1 LEU 98 11.111% * 3.4365% (1.00 1.00 0.74 0.02) = 3.437% kept HA ALA 12 - QD1 LEU 98 11.111% * 1.7201% (0.99 1.00 0.37 0.02) = 1.720% kept HA GLU- 14 - QD1 LEU 98 11.111% * 0.0931% (1.00 1.00 0.02 0.02) = 0.093% HA MET 11 - QD1 LEU 98 11.111% * 0.0418% (0.45 1.00 0.02 0.02) = 0.042% HA ASP- 44 - QD1 LEU 98 11.111% * 0.0384% (0.41 1.00 0.02 0.02) = 0.038% HB THR 77 - QD1 LEU 98 11.111% * 0.0318% (0.34 1.00 0.02 0.02) = 0.032% HA SER 85 - QD1 LEU 98 11.111% * 0.0318% (0.34 1.00 0.02 0.02) = 0.032% Peak 3088 (7.20, 0.71, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.683, support = 0.53, residual support = 0.438: QD PHE 59 - QD1 LEU 98 25.000% * 55.1634% (0.84 0.48 0.29) = 55.163% kept HE21 GLN 30 - QD1 LEU 98 25.000% * 41.7154% (0.49 0.63 0.67) = 41.715% kept HD1 TRP 27 - QD1 LEU 98 25.000% * 2.2790% (0.84 0.02 0.02) = 2.279% kept HH2 TRP 49 - QD1 LEU 98 25.000% * 0.8421% (0.31 0.02 0.02) = 0.842% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 3089 (0.61, 1.77, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.638, support = 2.47, residual support = 7.71: T QD1 LEU 104 - HB2 LYS+ 99 14.286% * 82.1772% (0.69 10.00 2.93 9.37) = 82.177% kept T QG2 ILE 89 - HB2 LYS+ 99 14.286% * 8.2836% (0.57 10.00 0.24 0.02) = 8.284% kept T QD1 LEU 73 - HB2 LYS+ 99 14.286% * 6.1964% (0.15 10.00 0.67 0.02) = 6.196% kept QG1 VAL 83 - HB2 LYS+ 99 14.286% * 1.6671% (1.00 1.00 0.28 0.02) = 1.667% kept T QD1 LEU 63 - HB2 LYS+ 99 14.286% * 0.9586% (0.15 10.00 0.10 0.02) = 0.959% QD2 LEU 80 - HB2 LYS+ 99 14.286% * 0.6679% (0.45 1.00 0.25 0.02) = 0.668% QD2 LEU 115 - HB2 LYS+ 99 14.286% * 0.0492% (0.41 1.00 0.02 0.02) = 0.049% Peak 3090 (0.98, 1.77, 37.34 ppm): 8 chemical-shift based assignments, quality = 0.939, support = 1.75, residual support = 4.05: T QD2 LEU 40 - HB2 LYS+ 99 12.500% * 88.6492% (0.95 10.00 1.88 4.53) = 88.649% kept QG2 ILE 103 - HB2 LYS+ 99 12.500% * 5.6660% (1.00 1.00 1.14 0.51) = 5.666% kept HG3 LYS+ 74 - HB2 LYS+ 99 12.500% * 2.4019% (0.99 1.00 0.49 0.02) = 2.402% kept QD1 LEU 67 - HB2 LYS+ 99 12.500% * 1.3837% (0.97 1.00 0.29 0.02) = 1.384% kept QD1 ILE 103 - HB2 LYS+ 99 12.500% * 1.3605% (0.49 1.00 0.56 0.51) = 1.361% kept HB VAL 75 - HB2 LYS+ 99 12.500% * 0.4473% (0.38 1.00 0.24 0.02) = 0.447% QD2 LEU 71 - HB2 LYS+ 99 12.500% * 0.0606% (0.61 1.00 0.02 0.02) = 0.061% QG2 ILE 119 - HB2 LYS+ 99 12.500% * 0.0308% (0.31 1.00 0.02 0.02) = 0.031% Peak 3091 (8.35, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.307, support = 4.69, residual support = 144.7: O HN LYS+ 99 - HB2 LYS+ 99 20.000% * 99.4797% (0.31 10.0 4.72 145.41) = 99.480% kept HN ASN 35 - HB2 LYS+ 99 20.000% * 0.2692% (0.84 1.0 0.02 0.02) = 0.269% HN ALA 12 - HB2 LYS+ 99 20.000% * 0.1210% (0.38 1.0 0.02 0.02) = 0.121% HE1 HIS 122 - HB2 LYS+ 99 20.000% * 0.0804% (0.25 1.0 0.02 0.02) = 0.080% HN GLU- 14 - HB2 LYS+ 99 20.000% * 0.0497% (0.15 1.0 0.02 0.02) = 0.050% Peak 3092 (8.34, 4.38, 58.15 ppm): 4 chemical-shift based assignments, quality = 0.799, support = 4.91, residual support = 145.1: O HN LYS+ 99 - HA LYS+ 99 25.000% * 99.7964% (0.80 10.0 4.92 145.41) = 99.796% kept HE1 HIS 122 - HA LYS+ 99 25.000% * 0.0905% (0.73 1.0 0.02 0.02) = 0.091% HN GLU- 14 - HA LYS+ 99 25.000% * 0.0706% (0.57 1.0 0.02 0.02) = 0.071% HN ASN 35 - HA LYS+ 99 25.000% * 0.0425% (0.34 1.0 0.02 0.02) = 0.043% Peak 3093 (10.12, 4.38, 58.15 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.5, residual support = 28.5: O HN GLU- 100 - HA LYS+ 99 100.000% *100.0000% (0.84 10.0 6.50 28.49) = 100.000% kept Peak 3095 (3.01, 1.33, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.839, support = 4.62, residual support = 149.4: O QE LYS+ 99 - HG2 LYS+ 99 10.000% * 77.1249% (0.99 10.0 4.86 145.41) = 77.125% kept O QE LYS+ 38 - HG2 LYS+ 38 10.000% * 20.0606% (0.26 10.0 4.30 185.76) = 20.061% kept QE LYS+ 38 - HG2 LYS+ 99 10.000% * 1.3896% (0.95 1.0 0.38 0.62) = 1.390% kept QE LYS+ 102 - HG2 LYS+ 99 10.000% * 1.3167% (0.76 1.0 0.44 0.42) = 1.317% kept HB3 TRP 27 - HG2 LYS+ 99 10.000% * 0.0292% (0.38 1.0 0.02 0.02) = 0.029% HB2 PHE 97 - HG2 LYS+ 99 10.000% * 0.0265% (0.34 1.0 0.02 0.02) = 0.027% QE LYS+ 99 - HG2 LYS+ 38 10.000% * 0.0210% (0.27 1.0 0.02 0.62) = 0.021% QE LYS+ 102 - HG2 LYS+ 38 10.000% * 0.0162% (0.21 1.0 0.02 0.54) = 0.016% HB3 TRP 27 - HG2 LYS+ 38 10.000% * 0.0080% (0.10 1.0 0.02 4.89) = 0.008% HB2 PHE 97 - HG2 LYS+ 38 10.000% * 0.0072% (0.09 1.0 0.02 0.02) = 0.007% Peak 3096 (4.38, 1.33, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.737, support = 5.8, residual support = 121.5: O T HA LYS+ 99 - HG2 LYS+ 99 5.556% * 83.4969% (0.84 10.0 10.00 6.73 145.41) = 83.497% kept T HA LYS+ 99 - HG2 LYS+ 38 5.556% * 13.9676% (0.23 1.0 10.00 1.23 0.62) = 13.968% kept HA ASP- 113 - HG2 LYS+ 99 5.556% * 1.6132% (0.49 1.0 1.00 0.66 0.02) = 1.613% kept HA LEU 123 - HG2 LYS+ 99 5.556% * 0.4189% (1.00 1.0 1.00 0.08 0.02) = 0.419% HA ILE 56 - HG2 LYS+ 99 5.556% * 0.0965% (0.97 1.0 1.00 0.02 0.02) = 0.096% HA ASN 35 - HG2 LYS+ 99 5.556% * 0.0946% (0.95 1.0 1.00 0.02 0.02) = 0.095% HA LEU 40 - HG2 LYS+ 99 5.556% * 0.0566% (0.57 1.0 1.00 0.02 4.53) = 0.057% HA PRO 58 - HG2 LYS+ 99 5.556% * 0.0411% (0.41 1.0 1.00 0.02 0.02) = 0.041% HA SER 13 - HG2 LYS+ 99 5.556% * 0.0375% (0.38 1.0 1.00 0.02 0.02) = 0.038% HA GLU- 15 - HG2 LYS+ 99 5.556% * 0.0375% (0.38 1.0 1.00 0.02 0.02) = 0.038% HA LEU 123 - HG2 LYS+ 38 5.556% * 0.0272% (0.27 1.0 1.00 0.02 0.02) = 0.027% HA ILE 56 - HG2 LYS+ 38 5.556% * 0.0263% (0.26 1.0 1.00 0.02 0.02) = 0.026% HA ASN 35 - HG2 LYS+ 38 5.556% * 0.0258% (0.26 1.0 1.00 0.02 0.02) = 0.026% HA LEU 40 - HG2 LYS+ 38 5.556% * 0.0154% (0.15 1.0 1.00 0.02 1.35) = 0.015% HA ASP- 113 - HG2 LYS+ 38 5.556% * 0.0133% (0.13 1.0 1.00 0.02 0.02) = 0.013% HA PRO 58 - HG2 LYS+ 38 5.556% * 0.0112% (0.11 1.0 1.00 0.02 0.02) = 0.011% HA SER 13 - HG2 LYS+ 38 5.556% * 0.0102% (0.10 1.0 1.00 0.02 0.02) = 0.010% HA GLU- 15 - HG2 LYS+ 38 5.556% * 0.0102% (0.10 1.0 1.00 0.02 0.02) = 0.010% Peak 3097 (4.41, 3.81, 57.72 ppm): 20 chemical-shift based assignments, quality = 0.59, support = 1.39, residual support = 3.38: HA THR 46 - HA GLU- 100 5.000% * 43.4510% (0.84 1.00 0.60 0.19) = 43.451% kept HA SER 37 - HA LYS+ 38 5.000% * 20.9934% (0.05 1.00 5.21 15.52) = 20.993% kept T HA PRO 58 - HA GLU- 100 5.000% * 16.1132% (0.92 10.00 0.02 0.02) = 16.113% kept T HA PRO 58 - HA LYS+ 38 5.000% * 7.8857% (0.06 10.00 0.16 0.02) = 7.886% kept HA LEU 40 - HA LYS+ 38 5.000% * 2.7915% (0.05 1.00 0.66 1.35) = 2.791% kept HA SER 13 - HA GLU- 100 5.000% * 1.6512% (0.95 1.00 0.02 0.02) = 1.651% kept HA GLU- 15 - HA GLU- 100 5.000% * 1.6512% (0.95 1.00 0.02 0.02) = 1.651% kept HA LEU 40 - HA GLU- 100 5.000% * 1.3977% (0.80 1.00 0.02 0.02) = 1.398% kept HA GLN 17 - HA GLU- 100 5.000% * 1.3340% (0.76 1.00 0.02 0.02) = 1.334% kept HA SER 37 - HA GLU- 100 5.000% * 1.3340% (0.76 1.00 0.02 0.02) = 1.334% kept HA VAL 42 - HA GLU- 100 5.000% * 0.3886% (0.22 1.00 0.02 0.02) = 0.389% HA LEU 123 - HA GLU- 100 5.000% * 0.3454% (0.20 1.00 0.02 0.02) = 0.345% HA ILE 56 - HA GLU- 100 5.000% * 0.2362% (0.14 1.00 0.02 0.02) = 0.236% HA GLU- 15 - HA LYS+ 38 5.000% * 0.0998% (0.06 1.00 0.02 0.02) = 0.100% HA SER 13 - HA LYS+ 38 5.000% * 0.0998% (0.06 1.00 0.02 0.02) = 0.100% HA THR 46 - HA LYS+ 38 5.000% * 0.0881% (0.05 1.00 0.02 0.02) = 0.088% HA GLN 17 - HA LYS+ 38 5.000% * 0.0806% (0.05 1.00 0.02 0.02) = 0.081% HA VAL 42 - HA LYS+ 38 5.000% * 0.0235% (0.01 1.00 0.02 0.02) = 0.023% HA LEU 123 - HA LYS+ 38 5.000% * 0.0209% (0.01 1.00 0.02 0.02) = 0.021% HA ILE 56 - HA LYS+ 38 5.000% * 0.0143% (0.01 1.00 0.02 0.02) = 0.014% Peak 3098 (8.85, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.66, residual support = 14.3: O HN GLY 101 - HA GLU- 100 50.000% * 99.9940% (1.00 10.0 3.66 14.25) = 99.994% kept HN GLY 101 - HA LYS+ 38 50.000% * 0.0060% (0.06 1.0 0.02 0.02) = 0.006% Peak 3099 (10.12, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.24, residual support = 72.1: O HN GLU- 100 - HA GLU- 100 50.000% * 99.9940% (0.84 10.0 6.24 72.12) = 99.994% kept HN GLU- 100 - HA LYS+ 38 50.000% * 0.0060% (0.05 1.0 0.02 0.26) = 0.006% Peak 3100 (4.00, 2.37, 29.04 ppm): 11 chemical-shift based assignments, quality = 0.877, support = 0.0571, residual support = 0.0197: T HA LYS+ 33 - HB2 GLU- 100 9.091% * 20.4456% (1.00 10.00 0.02 0.02) = 20.446% kept T HA GLU- 29 - HB2 GLU- 100 9.091% * 20.0854% (0.98 10.00 0.02 0.02) = 20.085% kept T HA GLN 116 - HB2 GLU- 100 9.091% * 17.1156% (0.84 10.00 0.02 0.02) = 17.116% kept HA VAL 18 - HB2 GLU- 100 9.091% * 16.6674% (0.97 1.00 0.17 0.02) = 16.667% kept HA VAL 70 - HB2 GLU- 100 9.091% * 9.3571% (0.84 1.00 0.11 0.02) = 9.357% kept HB2 SER 82 - HB2 GLU- 100 9.091% * 7.3810% (0.92 1.00 0.08 0.02) = 7.381% kept T HA GLN 32 - HB2 GLU- 100 9.091% * 6.3245% (0.31 10.00 0.02 0.02) = 6.325% kept HA SER 48 - HB2 GLU- 100 9.091% * 1.1601% (0.57 1.00 0.02 0.02) = 1.160% kept HA ALA 88 - HB2 GLU- 100 9.091% * 0.6990% (0.34 1.00 0.02 0.25) = 0.699% HB2 SER 37 - HB2 GLU- 100 9.091% * 0.4055% (0.20 1.00 0.02 0.02) = 0.406% HD2 PRO 52 - HB2 GLU- 100 9.091% * 0.3589% (0.18 1.00 0.02 0.02) = 0.359% Not enough support, support cutoff is 0.39 Peak unassigned. Peak 3103 (1.31, 2.23, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.642, support = 2.85, residual support = 15.5: HG2 LYS+ 99 - HG2 GLU- 100 14.286% * 53.9925% (0.45 4.64 28.49) = 53.993% kept QG2 THR 77 - HG2 GLU- 100 14.286% * 22.9440% (0.98 0.90 0.17) = 22.944% kept QB ALA 88 - HG2 GLU- 100 14.286% * 13.9709% (0.90 0.60 0.25) = 13.971% kept HG2 LYS+ 38 - HG2 GLU- 100 14.286% * 8.7835% (0.57 0.60 0.26) = 8.784% kept HG2 LYS+ 111 - HG2 GLU- 100 14.286% * 0.1155% (0.22 0.02 0.02) = 0.115% QG2 THR 23 - HG2 GLU- 100 14.286% * 0.1027% (0.20 0.02 0.02) = 0.103% HB2 LEU 31 - HG2 GLU- 100 14.286% * 0.0908% (0.18 0.02 0.02) = 0.091% Peak 3104 (1.31, 2.12, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 2.39, residual support = 16.0: HG2 LYS+ 99 - HG3 GLU- 100 14.286% * 55.9760% (0.45 3.80 28.49) = 55.976% kept QB ALA 88 - HG3 GLU- 100 14.286% * 19.9737% (0.90 0.68 0.25) = 19.974% kept HG2 LYS+ 38 - HG3 GLU- 100 14.286% * 13.2730% (0.57 0.71 0.26) = 13.273% kept QG2 THR 77 - HG3 GLU- 100 14.286% * 10.3854% (0.98 0.32 0.17) = 10.385% kept HG2 LYS+ 111 - HG3 GLU- 100 14.286% * 0.1465% (0.22 0.02 0.02) = 0.146% QG2 THR 23 - HG3 GLU- 100 14.286% * 0.1302% (0.20 0.02 0.02) = 0.130% HB2 LEU 31 - HG3 GLU- 100 14.286% * 0.1152% (0.18 0.02 0.02) = 0.115% Peak 3105 (3.81, 2.12, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 4.31, residual support = 71.9: O HA GLU- 100 - HG3 GLU- 100 20.000% * 99.7364% (1.00 10.0 4.32 72.12) = 99.736% kept HA VAL 83 - HG3 GLU- 100 20.000% * 0.1000% (1.00 1.0 0.02 0.02) = 0.100% HD2 PRO 58 - HG3 GLU- 100 20.000% * 0.0991% (0.99 1.0 0.02 0.02) = 0.099% HB2 CYS 53 - HG3 GLU- 100 20.000% * 0.0448% (0.45 1.0 0.02 0.02) = 0.045% HA LYS+ 38 - HG3 GLU- 100 20.000% * 0.0198% (0.20 1.0 0.02 0.26) = 0.020% Peak 3106 (10.11, 2.12, 38.95 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.73, residual support = 72.1: HN GLU- 100 - HG3 GLU- 100 100.000% *100.0000% (0.97 3.73 72.12) = 100.000% kept Peak 3107 (10.12, 2.23, 38.95 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 5.99, residual support = 72.1: HN GLU- 100 - HG2 GLU- 100 100.000% *100.0000% (0.84 5.99 72.12) = 100.000% kept Peak 3108 (7.76, 1.81, 34.65 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.61, residual support = 131.0: O HN LYS+ 102 - QB LYS+ 102 12.500% * 99.3190% (1.00 10.0 4.65 131.86) = 99.319% kept HN GLU- 36 - QB LYS+ 102 12.500% * 0.4124% (0.97 1.0 0.09 0.64) = 0.412% HD1 TRP 87 - QB LYS+ 102 12.500% * 0.0644% (0.65 1.0 0.02 0.02) = 0.064% HN THR 39 - QB LYS+ 102 12.500% * 0.0604% (0.61 1.0 0.02 0.02) = 0.060% HN LYS+ 102 - HB VAL 41 12.500% * 0.0446% (0.45 1.0 0.02 0.02) = 0.045% HN GLU- 36 - HB VAL 41 12.500% * 0.0432% (0.43 1.0 0.02 0.02) = 0.043% HD1 TRP 87 - HB VAL 41 12.500% * 0.0289% (0.29 1.0 0.02 0.02) = 0.029% HN THR 39 - HB VAL 41 12.500% * 0.0271% (0.27 1.0 0.02 0.25) = 0.027% Peak 3109 (8.62, 1.81, 34.65 ppm): 8 chemical-shift based assignments, quality = 0.983, support = 4.51, residual support = 22.1: HN ILE 103 - QB LYS+ 102 12.500% * 90.8972% (1.00 4.93 24.34) = 90.897% kept HN GLN 90 - QB LYS+ 102 12.500% * 6.8495% (0.95 0.39 0.02) = 6.850% kept HN GLY 109 - QB LYS+ 102 12.500% * 1.7248% (0.53 0.18 0.02) = 1.725% kept HN ILE 103 - HB VAL 41 12.500% * 0.1657% (0.45 0.02 0.02) = 0.166% HN GLN 90 - HB VAL 41 12.500% * 0.1567% (0.43 0.02 0.02) = 0.157% HN GLY 109 - HB VAL 41 12.500% * 0.0872% (0.24 0.02 0.02) = 0.087% HN SER 82 - QB LYS+ 102 12.500% * 0.0821% (0.22 0.02 0.02) = 0.082% HN SER 82 - HB VAL 41 12.500% * 0.0369% (0.10 0.02 0.02) = 0.037% Peak 3110 (7.78, 1.45, 25.01 ppm): 5 chemical-shift based assignments, quality = 0.694, support = 4.16, residual support = 119.3: HN LYS+ 102 - HG2 LYS+ 102 20.000% * 90.4755% (0.73 4.53 131.86) = 90.476% kept HN ASP- 105 - HG2 LYS+ 102 20.000% * 8.0764% (0.38 0.78 0.02) = 8.076% kept HN GLU- 36 - HG2 LYS+ 102 20.000% * 1.2428% (0.53 0.09 0.64) = 1.243% kept HD1 TRP 87 - HG2 LYS+ 102 20.000% * 0.1089% (0.20 0.02 0.02) = 0.109% HN THR 39 - HG2 LYS+ 102 20.000% * 0.0964% (0.18 0.02 0.02) = 0.096% Peak 3111 (3.95, 4.28, 62.30 ppm): 20 chemical-shift based assignments, quality = 0.64, support = 0.0333, residual support = 0.0195: T QB SER 85 - HA ILE 103 5.000% * 17.2638% (0.90 10.00 0.02 0.02) = 17.264% kept T QB SER 48 - HA ILE 103 5.000% * 16.6979% (0.87 10.00 0.02 0.02) = 16.698% kept T HA2 GLY 51 - HA ILE 103 5.000% * 11.6756% (0.61 10.00 0.02 0.02) = 11.676% kept HA ALA 120 - HA ILE 103 5.000% * 10.8534% (0.99 1.00 0.11 0.02) = 10.853% kept T QB SER 117 - HA ILE 103 5.000% * 6.5663% (0.34 10.00 0.02 0.02) = 6.566% kept HB THR 94 - HA ILE 103 5.000% * 5.9989% (0.76 1.00 0.08 0.02) = 5.999% kept T QB SER 85 - HA THR 39 5.000% * 5.7036% (0.30 10.00 0.02 0.02) = 5.704% kept T QB SER 48 - HA THR 39 5.000% * 5.5166% (0.29 10.00 0.02 0.02) = 5.517% kept T HD2 PRO 52 - HA ILE 103 5.000% * 4.8000% (0.25 10.00 0.02 0.02) = 4.800% kept T HA2 GLY 51 - HA THR 39 5.000% * 3.8574% (0.20 10.00 0.02 0.02) = 3.857% kept T QB SER 117 - HA THR 39 5.000% * 2.1694% (0.11 10.00 0.02 0.02) = 2.169% kept HA2 GLY 16 - HA ILE 103 5.000% * 1.7264% (0.90 1.00 0.02 0.02) = 1.726% kept HA LYS+ 65 - HA ILE 103 5.000% * 1.6079% (0.84 1.00 0.02 0.02) = 1.608% kept T HD2 PRO 52 - HA THR 39 5.000% * 1.5858% (0.08 10.00 0.02 0.02) = 1.586% kept HA LYS+ 121 - HA ILE 103 5.000% * 1.3223% (0.69 1.00 0.02 0.02) = 1.322% kept HA ALA 120 - HA THR 39 5.000% * 0.6303% (0.33 1.00 0.02 0.02) = 0.630% HA2 GLY 16 - HA THR 39 5.000% * 0.5704% (0.30 1.00 0.02 0.19) = 0.570% HA LYS+ 65 - HA THR 39 5.000% * 0.5312% (0.28 1.00 0.02 0.02) = 0.531% HB THR 94 - HA THR 39 5.000% * 0.4860% (0.25 1.00 0.02 0.02) = 0.486% HA LYS+ 121 - HA THR 39 5.000% * 0.4369% (0.23 1.00 0.02 0.02) = 0.437% Not enough support, support cutoff is 0.39 Peak unassigned. Peak 3113 (9.38, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.913, support = 5.16, residual support = 28.4: O HN LEU 104 - HA ILE 103 25.000% * 96.9689% (0.92 10.0 5.29 29.24) = 96.969% kept HN PHE 72 - HA ILE 103 25.000% * 2.9780% (0.61 1.0 0.93 0.19) = 2.978% kept HN LEU 104 - HA THR 39 25.000% * 0.0320% (0.30 1.0 0.02 0.02) = 0.032% HN PHE 72 - HA THR 39 25.000% * 0.0210% (0.20 1.0 0.02 0.02) = 0.021% Peak 3114 (7.75, 4.28, 62.30 ppm): 14 chemical-shift based assignments, quality = 0.41, support = 3.41, residual support = 26.5: O HN THR 39 - HA THR 39 7.143% * 70.4965% (0.33 10.0 3.35 28.34) = 70.496% kept HN LYS+ 102 - HA ILE 103 7.143% * 27.0075% (0.65 1.0 3.88 24.34) = 27.007% kept HD1 TRP 87 - HA THR 39 7.143% * 1.2026% (0.33 1.0 0.34 0.02) = 1.203% kept HN TRP 27 - HA ILE 103 7.143% * 0.4445% (0.49 1.0 0.08 0.02) = 0.445% HD1 TRP 87 - HA ILE 103 7.143% * 0.2148% (1.00 1.0 0.02 0.16) = 0.215% HN THR 39 - HA ILE 103 7.143% * 0.2134% (0.99 1.0 0.02 0.02) = 0.213% HN GLU- 36 - HA ILE 103 7.143% * 0.1798% (0.84 1.0 0.02 0.02) = 0.180% HN GLU- 36 - HA THR 39 7.143% * 0.0594% (0.28 1.0 0.02 0.92) = 0.059% HN LYS+ 102 - HA THR 39 7.143% * 0.0460% (0.21 1.0 0.02 0.02) = 0.046% HN ALA 91 - HA ILE 103 7.143% * 0.0426% (0.20 1.0 0.02 0.21) = 0.043% HN TRP 27 - HA THR 39 7.143% * 0.0346% (0.16 1.0 0.02 0.02) = 0.035% HN ALA 61 - HA ILE 103 7.143% * 0.0332% (0.15 1.0 0.02 0.02) = 0.033% HN ALA 91 - HA THR 39 7.143% * 0.0141% (0.07 1.0 0.02 0.02) = 0.014% HN ALA 61 - HA THR 39 7.143% * 0.0110% (0.05 1.0 0.02 0.02) = 0.011% Peak 3115 (0.69, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.466, support = 3.16, residual support = 12.0: T QD1 LEU 98 - HA ILE 103 25.000% * 90.3983% (0.41 10.00 3.41 13.09) = 90.398% kept QG2 ILE 19 - HA ILE 103 25.000% * 9.4994% (1.00 1.00 0.87 1.67) = 9.499% kept QG2 ILE 19 - HA THR 39 25.000% * 0.0725% (0.33 1.00 0.02 0.02) = 0.072% QD1 LEU 98 - HA THR 39 25.000% * 0.0299% (0.14 1.00 0.02 0.02) = 0.030% Peak 3116 (7.78, 0.98, 18.17 ppm): 5 chemical-shift based assignments, quality = 0.629, support = 2.78, residual support = 18.2: HN LYS+ 102 - QG2 ILE 103 20.000% * 72.8444% (0.73 3.03 24.34) = 72.844% kept HN ASP- 105 - QG2 ILE 103 20.000% * 26.5608% (0.38 2.14 1.84) = 26.561% kept HN GLU- 36 - QG2 ILE 103 20.000% * 0.3480% (0.53 0.02 0.02) = 0.348% HD1 TRP 87 - QG2 ILE 103 20.000% * 0.1309% (0.20 0.02 0.16) = 0.131% HN THR 39 - QG2 ILE 103 20.000% * 0.1159% (0.18 0.02 0.02) = 0.116% Peak 3117 (9.39, 0.98, 18.17 ppm): 2 chemical-shift based assignments, quality = 0.878, support = 5.98, residual support = 28.5: HN LEU 104 - QG2 ILE 103 50.000% * 97.3952% (0.90 6.11 29.24) = 97.395% kept HN PHE 72 - QG2 ILE 103 50.000% * 2.6048% (0.18 0.84 0.19) = 2.605% kept Peak 3118 (8.62, 1.86, 38.31 ppm): 4 chemical-shift based assignments, quality = 0.986, support = 6.04, residual support = 107.3: O HN ILE 103 - HB ILE 103 25.000% * 91.5307% (1.00 10.0 6.48 117.20) = 91.531% kept HN GLN 90 - HB ILE 103 25.000% * 6.1803% (0.95 1.0 1.43 0.88) = 6.180% kept HN GLY 109 - HB ILE 103 25.000% * 2.2687% (0.53 1.0 0.94 0.02) = 2.269% kept HN SER 82 - HB ILE 103 25.000% * 0.0204% (0.22 1.0 0.02 0.02) = 0.020% Peak 3119 (4.31, 1.82, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.366, support = 5.28, residual support = 80.0: O T HA ILE 103 - HG12 ILE 103 11.111% * 58.0776% (0.20 10.0 10.00 5.86 117.20) = 58.078% kept HA LEU 104 - HG12 ILE 103 11.111% * 40.8676% (0.61 1.0 1.00 4.59 29.24) = 40.868% kept HA ASP- 86 - HG12 ILE 103 11.111% * 0.2324% (0.80 1.0 1.00 0.02 0.02) = 0.232% HA GLU- 14 - HG12 ILE 103 11.111% * 0.2324% (0.80 1.0 1.00 0.02 0.02) = 0.232% HA ALA 12 - HG12 ILE 103 11.111% * 0.2309% (0.79 1.0 1.00 0.02 0.02) = 0.231% HA MET 11 - HG12 ILE 103 11.111% * 0.1044% (0.36 1.0 1.00 0.02 0.02) = 0.104% HA ASP- 44 - HG12 ILE 103 11.111% * 0.0958% (0.33 1.0 1.00 0.02 0.02) = 0.096% HB THR 77 - HG12 ILE 103 11.111% * 0.0794% (0.27 1.0 1.00 0.02 0.02) = 0.079% HA SER 85 - HG12 ILE 103 11.111% * 0.0794% (0.27 1.0 1.00 0.02 0.02) = 0.079% Peak 3120 (8.62, 1.82, 28.60 ppm): 4 chemical-shift based assignments, quality = 0.782, support = 5.76, residual support = 98.8: HN ILE 103 - HG12 ILE 103 25.000% * 84.1690% (0.80 6.67 117.20) = 84.169% kept HN GLN 90 - HG12 ILE 103 25.000% * 12.3681% (0.76 1.04 0.88) = 12.368% kept HN GLY 109 - HG12 ILE 103 25.000% * 3.4066% (0.42 0.51 0.02) = 3.407% kept HN SER 82 - HG12 ILE 103 25.000% * 0.0562% (0.18 0.02 0.02) = 0.056% Peak 3121 (1.18, 1.82, 28.60 ppm): 6 chemical-shift based assignments, quality = 0.577, support = 4.36, residual support = 116.4: O T HG13 ILE 103 - HG12 ILE 103 16.667% * 99.2748% (0.58 10.0 10.00 4.39 117.20) = 99.275% kept T HB3 LEU 71 - HG12 ILE 103 16.667% * 0.4220% (0.25 1.0 10.00 0.02 0.02) = 0.422% HB3 LYS+ 112 - HG12 ILE 103 16.667% * 0.1095% (0.64 1.0 1.00 0.02 0.02) = 0.109% QG2 THR 94 - HG12 ILE 103 16.667% * 0.1045% (0.61 1.0 1.00 0.02 0.02) = 0.104% HD2 LYS+ 112 - HG12 ILE 103 16.667% * 0.0513% (0.30 1.0 1.00 0.02 0.02) = 0.051% QG2 VAL 107 - HG12 ILE 103 16.667% * 0.0380% (0.22 1.0 1.00 0.02 0.02) = 0.038% Peak 3122 (0.98, 1.82, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.654, support = 5.06, residual support = 115.2: O T QG2 ILE 103 - HG12 ILE 103 12.500% * 66.0827% (0.80 10.0 10.00 5.50 117.20) = 66.083% kept O T QD1 ILE 103 - HG12 ILE 103 12.500% * 32.2375% (0.39 10.0 10.00 4.43 117.20) = 32.237% kept QD1 LEU 67 - HG12 ILE 103 12.500% * 0.5681% (0.77 1.0 1.00 0.18 0.02) = 0.568% QD2 LEU 40 - HG12 ILE 103 12.500% * 0.4018% (0.76 1.0 1.00 0.13 0.02) = 0.402% T QD2 LEU 71 - HG12 ILE 103 12.500% * 0.4017% (0.49 1.0 10.00 0.02 0.02) = 0.402% HG3 LYS+ 74 - HG12 ILE 103 12.500% * 0.2629% (0.79 1.0 1.00 0.08 0.02) = 0.263% HB VAL 75 - HG12 ILE 103 12.500% * 0.0249% (0.30 1.0 1.00 0.02 0.02) = 0.025% QG2 ILE 119 - HG12 ILE 103 12.500% * 0.0204% (0.25 1.0 1.00 0.02 0.02) = 0.020% Peak 3123 (0.70, 1.82, 28.60 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 4.1, residual support = 11.3: QD1 LEU 98 - HG12 ILE 103 50.000% * 84.5228% (0.72 4.63 13.09) = 84.523% kept QG2 ILE 19 - HG12 ILE 103 50.000% * 15.4772% (0.52 1.18 1.67) = 15.477% kept Peak 3124 (0.95, 1.16, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.719, support = 4.05, residual support = 117.0: O QD1 ILE 103 - HG13 ILE 103 20.000% * 82.5087% (0.84 10.0 3.89 117.20) = 82.509% kept O QG2 ILE 103 - HG13 ILE 103 20.000% * 17.2996% (0.18 10.0 4.85 117.20) = 17.300% kept QG2 ILE 119 - HG13 ILE 103 20.000% * 0.0953% (0.97 1.0 0.02 0.02) = 0.095% QD2 LEU 71 - HG13 ILE 103 20.000% * 0.0717% (0.73 1.0 0.02 0.02) = 0.072% HG3 LYS+ 74 - HG13 ILE 103 20.000% * 0.0246% (0.25 1.0 0.02 0.02) = 0.025% Peak 3125 (0.70, 1.16, 28.60 ppm): 2 chemical-shift based assignments, quality = 0.818, support = 1.58, residual support = 9.49: QD1 LEU 98 - HG13 ILE 103 50.000% * 68.4754% (0.90 1.78 13.09) = 68.475% kept QG2 ILE 19 - HG13 ILE 103 50.000% * 31.5246% (0.65 1.14 1.67) = 31.525% kept Peak 3126 (7.17, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.805, support = 0.509, residual support = 0.02: HH2 TRP 49 - QD1 ILE 103 25.000% * 71.1835% (0.89 0.66 0.02) = 71.184% kept HE21 GLN 30 - QD1 ILE 103 25.000% * 12.8957% (0.77 0.14 0.02) = 12.896% kept QD PHE 59 - QD1 ILE 103 25.000% * 9.9812% (0.45 0.18 0.02) = 9.981% kept HD1 TRP 27 - QD1 ILE 103 25.000% * 5.9395% (0.45 0.11 0.02) = 5.940% kept Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 3127 (7.70, 0.96, 13.94 ppm): 6 chemical-shift based assignments, quality = 0.508, support = 0.283, residual support = 0.161: HE3 TRP 87 - QD1 ILE 103 16.667% * 38.3851% (0.52 0.31 0.16) = 38.385% kept HN TRP 87 - QD1 ILE 103 16.667% * 31.1026% (0.67 0.19 0.16) = 31.103% kept HN ALA 91 - QD1 ILE 103 16.667% * 22.4365% (0.21 0.46 0.21) = 22.437% kept HN GLN 17 - QD1 ILE 103 16.667% * 3.8230% (0.80 0.02 0.02) = 3.823% kept HD21 ASN 69 - QD1 ILE 103 16.667% * 3.0274% (0.63 0.02 0.02) = 3.027% kept HN ALA 61 - QD1 ILE 103 16.667% * 1.2254% (0.26 0.02 0.02) = 1.225% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 3128 (8.62, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.899, support = 4.31, residual support = 85.3: HN ILE 103 - QD1 ILE 103 25.000% * 72.5704% (0.92 5.27 117.20) = 72.570% kept HN GLN 90 - QD1 ILE 103 25.000% * 24.8269% (0.87 1.91 0.88) = 24.827% kept HN GLY 109 - QD1 ILE 103 25.000% * 2.5415% (0.49 0.35 0.02) = 2.541% kept HN SER 82 - QD1 ILE 103 25.000% * 0.0613% (0.21 0.02 0.02) = 0.061% Peak 3129 (4.29, 1.16, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.69, support = 5.16, residual support = 110.3: O HA ILE 103 - HG13 ILE 103 8.333% * 92.3681% (0.73 10.0 5.31 117.20) = 92.368% kept HA LEU 104 - HG13 ILE 103 8.333% * 6.8121% (0.28 1.0 3.85 29.24) = 6.812% kept HA MET 11 - HG13 ILE 103 8.333% * 0.1174% (0.92 1.0 0.02 0.02) = 0.117% HA ASP- 44 - HG13 ILE 103 8.333% * 0.1141% (0.90 1.0 0.02 0.02) = 0.114% HB THR 77 - HG13 ILE 103 8.333% * 0.1062% (0.84 1.0 0.02 0.02) = 0.106% HA SER 85 - HG13 ILE 103 8.333% * 0.1062% (0.84 1.0 0.02 0.02) = 0.106% HA ALA 12 - HG13 ILE 103 8.333% * 0.0972% (0.76 1.0 0.02 0.02) = 0.097% HA ASP- 86 - HG13 ILE 103 8.333% * 0.0924% (0.73 1.0 0.02 0.02) = 0.092% HA GLU- 14 - HG13 ILE 103 8.333% * 0.0823% (0.65 1.0 0.02 0.02) = 0.082% HA GLU- 79 - HG13 ILE 103 8.333% * 0.0434% (0.34 1.0 0.02 0.02) = 0.043% HA THR 39 - HG13 ILE 103 8.333% * 0.0354% (0.28 1.0 0.02 0.02) = 0.035% HA1 GLY 51 - HG13 ILE 103 8.333% * 0.0252% (0.20 1.0 0.02 0.02) = 0.025% Peak 3130 (8.62, 1.16, 28.60 ppm): 4 chemical-shift based assignments, quality = 0.97, support = 5.16, residual support = 96.5: HN ILE 103 - HG13 ILE 103 25.000% * 82.1945% (1.00 6.07 117.20) = 82.194% kept HN GLN 90 - HG13 ILE 103 25.000% * 13.1080% (0.95 1.02 0.88) = 13.108% kept HN GLY 109 - HG13 ILE 103 25.000% * 4.6372% (0.53 0.65 0.02) = 4.637% kept HN SER 82 - HG13 ILE 103 25.000% * 0.0603% (0.22 0.02 0.02) = 0.060% Peak 3131 (8.60, 0.98, 18.17 ppm): 4 chemical-shift based assignments, quality = 0.68, support = 5.31, residual support = 100.9: HN ILE 103 - QG2 ILE 103 25.000% * 86.0346% (0.69 6.08 117.20) = 86.035% kept HN GLN 90 - QG2 ILE 103 25.000% * 7.6204% (0.49 0.76 0.88) = 7.620% kept HN GLY 109 - QG2 ILE 103 25.000% * 5.0355% (0.97 0.25 0.02) = 5.036% kept HE1 HIS 22 - QG2 ILE 103 25.000% * 1.3095% (0.22 0.29 0.02) = 1.309% kept Peak 3132 (4.62, 1.86, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.497, support = 3.71, residual support = 18.9: HA LYS+ 102 - HB ILE 103 33.333% * 77.5414% (0.38 4.62 24.34) = 77.541% kept HA ALA 20 - HB ILE 103 33.333% * 22.2817% (0.92 0.54 0.02) = 22.282% kept HA LEU 71 - HB ILE 103 33.333% * 0.1769% (0.20 0.02 0.02) = 0.177% Peak 3133 (2.98, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.813, support = 3.33, residual support = 5.82: T HB2 PHE 97 - HB2 LEU 104 20.000% * 85.9999% (0.82 10.00 3.61 6.43) = 86.000% kept QE LYS+ 106 - HB2 LEU 104 20.000% * 7.9243% (0.78 1.00 1.94 1.38) = 7.924% kept HB3 TRP 27 - HB2 LEU 104 20.000% * 5.6428% (0.80 1.00 1.34 3.29) = 5.643% kept QE LYS+ 99 - HB2 LEU 104 20.000% * 0.3670% (0.22 1.00 0.32 9.37) = 0.367% HB3 PHE 60 - HB2 LEU 104 20.000% * 0.0660% (0.63 1.00 0.02 0.02) = 0.066% Peak 3134 (7.80, 1.04, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.819, support = 5.91, residual support = 27.9: HN ASP- 105 - HB2 LEU 104 50.000% * 99.8661% (0.82 5.92 27.93) = 99.866% kept HN ALA 88 - HB2 LEU 104 50.000% * 0.1339% (0.33 0.02 0.02) = 0.134% Peak 3135 (9.36, 1.04, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.414, support = 6.57, residual support = 156.9: O HN LEU 104 - HB2 LEU 104 50.000% * 88.6928% (0.36 10.0 7.27 176.85) = 88.693% kept HN PHE 72 - HB2 LEU 104 50.000% * 11.3072% (0.87 1.0 1.05 0.43) = 11.307% kept Peak 3136 (9.38, 0.86, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.697, support = 6.49, residual support = 170.7: O HN LEU 104 - HB3 LEU 104 50.000% * 96.5115% (0.71 10.0 6.69 176.85) = 96.512% kept HN PHE 72 - HB3 LEU 104 50.000% * 3.4885% (0.46 1.0 1.10 0.43) = 3.488% kept Peak 3137 (9.38, 1.53, 26.82 ppm): 2 chemical-shift based assignments, quality = 0.903, support = 6.71, residual support = 165.4: HN LEU 104 - HG LEU 104 50.000% * 93.4883% (0.92 7.12 176.85) = 93.488% kept HN PHE 72 - HG LEU 104 50.000% * 6.5117% (0.61 0.75 0.43) = 6.512% kept Peak 3138 (8.33, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.974, support = 1.03, residual support = 7.38: HN LYS+ 99 - HG LEU 104 20.000% * 77.4401% (0.98 1.24 9.37) = 77.440% kept HE1 HIS 122 - HG LEU 104 20.000% * 20.2685% (1.00 0.32 0.59) = 20.268% kept HN GLU- 14 - HG LEU 104 20.000% * 1.2451% (0.98 0.02 0.02) = 1.245% kept HN GLN 30 - HG LEU 104 20.000% * 0.5695% (0.45 0.02 1.44) = 0.570% HN ASP- 86 - HG LEU 104 20.000% * 0.4768% (0.38 0.02 0.02) = 0.477% Peak 3140 (9.36, 0.60, 26.08 ppm): 6 chemical-shift based assignments, quality = 0.447, support = 4.98, residual support = 113.2: HN LEU 104 - QD1 LEU 104 16.667% * 60.9546% (0.40 6.71 176.85) = 60.955% kept HN PHE 72 - QD1 LEU 104 16.667% * 17.3959% (0.96 0.79 0.43) = 17.396% kept HN PHE 72 - QD1 LEU 73 16.667% * 16.9898% (0.18 4.18 28.73) = 16.990% kept HN PHE 72 - QD1 LEU 63 16.667% * 4.1228% (0.18 1.01 11.45) = 4.123% kept HN LEU 104 - QD1 LEU 63 16.667% * 0.5033% (0.07 0.30 0.25) = 0.503% HN LEU 104 - QD1 LEU 73 16.667% * 0.0335% (0.07 0.02 0.20) = 0.033% Peak 3141 (1.75, 0.60, 26.08 ppm): 12 chemical-shift based assignments, quality = 0.401, support = 2.18, residual support = 6.47: T HB2 LYS+ 99 - QD1 LEU 104 8.333% * 68.6245% (0.40 10.00 2.93 9.37) = 68.624% kept T HB VAL 43 - QD1 LEU 104 8.333% * 24.7620% (0.51 10.00 0.56 0.13) = 24.762% kept T HB2 LYS+ 99 - QD1 LEU 73 8.333% * 4.2428% (0.07 10.00 0.67 0.02) = 4.243% kept T HB ILE 89 - QD1 LEU 104 8.333% * 0.7484% (0.43 10.00 0.02 0.02) = 0.748% T HB2 LYS+ 99 - QD1 LEU 63 8.333% * 0.6564% (0.07 10.00 0.10 0.02) = 0.656% QD LYS+ 81 - QD1 LEU 104 8.333% * 0.3403% (0.43 1.00 0.09 0.02) = 0.340% HB VAL 43 - QD1 LEU 63 8.333% * 0.3036% (0.09 1.00 0.38 0.02) = 0.304% QD LYS+ 81 - QD1 LEU 63 8.333% * 0.1585% (0.08 1.00 0.23 1.13) = 0.158% QD LYS+ 81 - QD1 LEU 73 8.333% * 0.0717% (0.08 1.00 0.10 0.17) = 0.072% HB VAL 43 - QD1 LEU 73 8.333% * 0.0644% (0.09 1.00 0.08 3.03) = 0.064% HB ILE 89 - QD1 LEU 63 8.333% * 0.0138% (0.08 1.00 0.02 0.02) = 0.014% HB ILE 89 - QD1 LEU 73 8.333% * 0.0138% (0.08 1.00 0.02 0.02) = 0.014% Peak 3142 (1.76, 0.73, 22.45 ppm): 12 chemical-shift based assignments, quality = 0.902, support = 0.987, residual support = 3.83: T HB VAL 43 - QD2 LEU 104 8.333% * 59.0500% (0.97 10.00 0.39 0.13) = 59.050% kept HB2 LYS+ 99 - QD2 LEU 104 8.333% * 29.8191% (0.90 1.00 2.14 9.37) = 29.819% kept QD LYS+ 81 - QD2 LEU 104 8.333% * 6.5405% (0.92 1.00 0.46 0.02) = 6.541% kept HB3 GLN 17 - QG2 VAL 18 8.333% * 2.2220% (0.04 1.00 3.74 42.97) = 2.222% kept T HB VAL 43 - QG2 VAL 18 8.333% * 2.0091% (0.15 10.00 0.09 0.02) = 2.009% kept T HB VAL 43 - QG1 VAL 41 8.333% * 0.1607% (0.05 10.00 0.02 1.51) = 0.161% HB3 GLN 17 - QD2 LEU 104 8.333% * 0.0773% (0.25 1.00 0.02 0.02) = 0.077% QD LYS+ 81 - QG2 VAL 18 8.333% * 0.0440% (0.14 1.00 0.02 0.02) = 0.044% HB2 LYS+ 99 - QG2 VAL 18 8.333% * 0.0427% (0.14 1.00 0.02 0.02) = 0.043% QD LYS+ 81 - QG1 VAL 41 8.333% * 0.0154% (0.05 1.00 0.02 0.02) = 0.015% HB2 LYS+ 99 - QG1 VAL 41 8.333% * 0.0149% (0.05 1.00 0.02 0.02) = 0.015% HB3 GLN 17 - QG1 VAL 41 8.333% * 0.0042% (0.01 1.00 0.02 0.02) = 0.004% Peak 3144 (1.87, 2.23, 47.73 ppm): 13 chemical-shift based assignments, quality = 0.76, support = 3.23, residual support = 32.7: O T HB3 ASP- 105 - HB2 ASP- 105 7.692% * 76.8676% (0.72 10.0 10.00 2.92 35.62) = 76.868% kept QB LYS+ 106 - HB2 ASP- 105 7.692% * 22.0349% (0.93 1.0 1.00 4.47 23.99) = 22.035% kept T HB2 MET 92 - HB2 ASP- 105 7.692% * 0.3775% (0.36 1.0 10.00 0.02 0.02) = 0.377% QB LYS+ 81 - HB2 ASP- 105 7.692% * 0.0971% (0.91 1.0 1.00 0.02 0.02) = 0.097% HB3 GLN 90 - HB2 ASP- 105 7.692% * 0.0928% (0.87 1.0 1.00 0.02 0.02) = 0.093% HB ILE 56 - HB2 ASP- 105 7.692% * 0.0872% (0.82 1.0 1.00 0.02 0.02) = 0.087% QB LYS+ 33 - HB2 ASP- 105 7.692% * 0.0872% (0.82 1.0 1.00 0.02 0.02) = 0.087% HB3 LYS+ 38 - HB2 ASP- 105 7.692% * 0.0730% (0.69 1.0 1.00 0.02 0.02) = 0.073% HG2 ARG+ 54 - HB2 ASP- 105 7.692% * 0.0730% (0.69 1.0 1.00 0.02 0.02) = 0.073% HB ILE 103 - HB2 ASP- 105 7.692% * 0.0691% (0.65 1.0 1.00 0.02 1.84) = 0.069% HG3 PRO 68 - HB2 ASP- 105 7.692% * 0.0651% (0.61 1.0 1.00 0.02 0.02) = 0.065% HB3 GLN 30 - HB2 ASP- 105 7.692% * 0.0529% (0.50 1.0 1.00 0.02 0.02) = 0.053% HB3 PRO 58 - HB2 ASP- 105 7.692% * 0.0224% (0.21 1.0 1.00 0.02 0.02) = 0.022% Peak 3145 (0.25, 2.23, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.536, support = 1.64, residual support = 3.11: T QG2 THR 118 - HB2 ASP- 105 100.000% *100.0000% (0.54 10.00 1.64 3.11) = 100.000% kept Peak 3146 (0.25, 1.86, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 1.15, residual support = 3.11: T QG2 THR 118 - HB3 ASP- 105 100.000% *100.0000% (0.57 10.00 1.15 3.11) = 100.000% kept Peak 3147 (2.98, 2.23, 47.73 ppm): 5 chemical-shift based assignments, quality = 0.864, support = 4.05, residual support = 31.2: HB2 PHE 97 - HB2 ASP- 105 20.000% * 48.3052% (0.89 4.82 45.09) = 48.305% kept QE LYS+ 106 - HB2 ASP- 105 20.000% * 38.7505% (0.85 4.08 23.99) = 38.750% kept HB3 TRP 27 - HB2 ASP- 105 20.000% * 11.8323% (0.87 1.21 0.73) = 11.832% kept QE LYS+ 99 - HB2 ASP- 105 20.000% * 0.9583% (0.24 0.36 1.88) = 0.958% HB3 PHE 60 - HB2 ASP- 105 20.000% * 0.1538% (0.69 0.02 0.02) = 0.154% Peak 3148 (3.00, 1.86, 47.73 ppm): 7 chemical-shift based assignments, quality = 0.727, support = 3.43, residual support = 36.4: T HB2 PHE 97 - HB3 ASP- 105 14.286% * 64.3439% (0.87 10.00 3.61 45.09) = 64.344% kept T QE LYS+ 106 - HB3 ASP- 105 14.286% * 30.4954% (0.41 10.00 3.46 23.99) = 30.495% kept HB3 TRP 27 - HB3 ASP- 105 14.286% * 3.6567% (0.90 1.00 1.10 0.73) = 3.657% kept QE LYS+ 99 - HB3 ASP- 105 14.286% * 1.4339% (0.73 1.00 0.53 1.88) = 1.434% kept QE LYS+ 38 - HB3 ASP- 105 14.286% * 0.0333% (0.45 1.00 0.02 0.02) = 0.033% QE LYS+ 102 - HB3 ASP- 105 14.286% * 0.0185% (0.25 1.00 0.02 0.02) = 0.018% HB3 PHE 60 - HB3 ASP- 105 14.286% * 0.0185% (0.25 1.00 0.02 0.02) = 0.018% Peak 3149 (4.79, 1.86, 47.73 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 2.63, residual support = 35.6: O T HA ASP- 105 - HB3 ASP- 105 25.000% * 99.8608% (0.87 10.0 10.00 2.64 35.62) = 99.861% kept HB THR 23 - HB3 ASP- 105 25.000% * 0.0698% (0.61 1.0 1.00 0.02 0.02) = 0.070% HA LEU 80 - HB3 ASP- 105 25.000% * 0.0516% (0.45 1.0 1.00 0.02 0.02) = 0.052% HA THR 23 - HB3 ASP- 105 25.000% * 0.0178% (0.15 1.0 1.00 0.02 0.02) = 0.018% Peak 3150 (7.80, 1.86, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.11, residual support = 35.6: O HN ASP- 105 - HB3 ASP- 105 50.000% * 99.9603% (0.95 10.0 4.11 35.62) = 99.960% kept HN ALA 88 - HB3 ASP- 105 50.000% * 0.0397% (0.38 1.0 0.02 0.02) = 0.040% Peak 3151 (8.99, 1.86, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.174, support = 3.7, residual support = 23.9: HN LYS+ 106 - HB3 ASP- 105 50.000% * 99.5276% (0.18 3.71 23.99) = 99.528% kept HN VAL 41 - HB3 ASP- 105 50.000% * 0.4724% (0.15 0.02 0.02) = 0.472% Peak 3152 (7.13, 2.23, 47.73 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 2.99, residual support = 39.6: QD PHE 97 - HB2 ASP- 105 33.333% * 87.8412% (0.87 3.34 45.09) = 87.841% kept HZ3 TRP 87 - HB2 ASP- 105 33.333% * 12.0317% (0.82 0.49 0.12) = 12.032% kept HE3 TRP 49 - HB2 ASP- 105 33.333% * 0.1270% (0.21 0.02 0.02) = 0.127% Peak 3153 (7.80, 2.23, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.894, support = 4.3, residual support = 35.6: O HN ASP- 105 - HB2 ASP- 105 50.000% * 99.9603% (0.89 10.0 4.31 35.62) = 99.960% kept HN ALA 88 - HB2 ASP- 105 50.000% * 0.0397% (0.36 1.0 0.02 0.02) = 0.040% Peak 3154 (8.99, 2.23, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.165, support = 3.01, residual support = 23.9: HN LYS+ 106 - HB2 ASP- 105 50.000% * 99.4211% (0.17 3.03 23.99) = 99.421% kept HN VAL 41 - HB2 ASP- 105 50.000% * 0.5789% (0.15 0.02 0.02) = 0.579% Peak 3155 (5.30, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 1.04, residual support = 2.07: T HA MET 96 - HA LYS+ 106 50.000% * 99.9169% (0.87 10.00 1.04 2.07) = 99.917% kept HA PHE 72 - HA LYS+ 106 50.000% * 0.0831% (0.38 1.00 0.02 0.02) = 0.083% Peak 3156 (7.15, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.436, support = 3.49, residual support = 9.27: QD PHE 97 - HA LYS+ 106 50.000% * 82.6398% (0.45 4.01 11.16) = 82.640% kept HZ3 TRP 87 - HA LYS+ 106 50.000% * 17.3602% (0.38 1.01 0.24) = 17.360% kept Peak 3157 (8.40, 5.63, 56.31 ppm): 3 chemical-shift based assignments, quality = 0.89, support = 2.94, residual support = 10.1: HN PHE 97 - HA LYS+ 106 33.333% * 90.6556% (0.90 3.22 11.16) = 90.656% kept HN LEU 115 - HA LYS+ 106 33.333% * 8.5728% (0.90 0.30 0.02) = 8.573% kept HN ASP- 113 - HA LYS+ 106 33.333% * 0.7716% (0.28 0.09 0.02) = 0.772% Peak 3158 (8.98, 5.63, 56.31 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 4.31, residual support = 109.2: O HN LYS+ 106 - HA LYS+ 106 100.000% *100.0000% (0.61 10.0 4.31 109.20) = 100.000% kept Peak 3159 (9.57, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.99, support = 4.18, residual support = 21.3: O HN VAL 107 - HA LYS+ 106 50.000% * 99.8992% (0.99 10.0 4.18 21.35) = 99.899% kept HN GLY 51 - HA LYS+ 106 50.000% * 0.1008% (1.00 1.0 0.02 0.02) = 0.101% Peak 3160 (8.99, 1.87, 37.27 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 4.3, residual support = 109.1: O HN LYS+ 106 - QB LYS+ 106 50.000% * 99.9120% (0.18 10.0 4.30 109.20) = 99.912% kept HN VAL 41 - QB LYS+ 106 50.000% * 0.0880% (0.15 1.0 0.02 0.64) = 0.088% Peak 3161 (9.57, 1.87, 37.27 ppm): 2 chemical-shift based assignments, quality = 0.987, support = 4.47, residual support = 21.3: HN VAL 107 - QB LYS+ 106 50.000% * 99.5522% (0.99 4.49 21.35) = 99.552% kept HN GLY 51 - QB LYS+ 106 50.000% * 0.4478% (1.00 0.02 0.02) = 0.448% Peak 3162 (1.39, 1.87, 37.27 ppm): 13 chemical-shift based assignments, quality = 0.664, support = 3.75, residual support = 77.3: O T HG3 LYS+ 106 - QB LYS+ 106 7.692% * 70.7543% (0.61 10.0 10.00 5.21 109.20) = 70.754% kept T QB LEU 98 - QB LYS+ 106 7.692% * 11.8227% (0.73 1.0 10.00 0.28 0.02) = 11.823% kept T HG3 LYS+ 102 - QB LYS+ 106 7.692% * 6.6346% (0.80 1.0 10.00 0.14 0.02) = 6.635% kept T HG3 LYS+ 33 - QB LYS+ 106 7.692% * 6.1275% (0.95 1.0 10.00 0.11 0.02) = 6.127% kept HB VAL 42 - QB LYS+ 106 7.692% * 1.8133% (0.90 1.0 1.00 0.35 0.93) = 1.813% kept HB3 LEU 73 - QB LYS+ 106 7.692% * 1.4579% (0.84 1.0 1.00 0.30 0.39) = 1.458% kept T HG3 LYS+ 65 - QB LYS+ 106 7.692% * 1.0462% (0.90 1.0 10.00 0.02 0.02) = 1.046% kept QB ALA 12 - QB LYS+ 106 7.692% * 0.1104% (0.95 1.0 1.00 0.02 0.02) = 0.110% HB2 LYS+ 112 - QB LYS+ 106 7.692% * 0.0847% (0.73 1.0 1.00 0.02 0.02) = 0.085% HB3 LYS+ 74 - QB LYS+ 106 7.692% * 0.0523% (0.45 1.0 1.00 0.02 0.02) = 0.052% HD3 LYS+ 121 - QB LYS+ 106 7.692% * 0.0480% (0.41 1.0 1.00 0.02 0.02) = 0.048% HB2 LEU 80 - QB LYS+ 106 7.692% * 0.0324% (0.28 1.0 1.00 0.02 0.02) = 0.032% HB3 PRO 93 - QB LYS+ 106 7.692% * 0.0158% (0.14 1.0 1.00 0.02 0.02) = 0.016% Peak 3163 (1.03, 1.87, 37.27 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 1.91, residual support = 2.6: QG2 VAL 108 - QB LYS+ 106 25.000% * 66.6423% (1.00 2.55 3.53) = 66.642% kept HB2 LEU 104 - QB LYS+ 106 25.000% * 17.0445% (0.98 0.66 1.38) = 17.045% kept QD1 ILE 119 - QB LYS+ 106 25.000% * 13.8481% (0.76 0.69 0.14) = 13.848% kept HG3 LYS+ 112 - QB LYS+ 106 25.000% * 2.4651% (0.34 0.28 0.02) = 2.465% kept Peak 3164 (1.16, 1.87, 37.27 ppm): 6 chemical-shift based assignments, quality = 0.738, support = 3.69, residual support = 19.2: QG2 VAL 107 - QB LYS+ 106 16.667% * 89.9278% (0.76 4.05 21.35) = 89.928% kept QG2 THR 94 - QB LYS+ 106 16.667% * 6.0639% (0.28 0.75 0.41) = 6.064% kept HG13 ILE 103 - QB LYS+ 106 16.667% * 3.4078% (1.00 0.12 0.02) = 3.408% kept HG2 LYS+ 121 - QB LYS+ 106 16.667% * 0.3060% (0.53 0.02 0.02) = 0.306% HB3 LYS+ 112 - QB LYS+ 106 16.667% * 0.1795% (0.31 0.02 0.02) = 0.180% QB ALA 20 - QB LYS+ 106 16.667% * 0.1151% (0.20 0.02 0.02) = 0.115% Peak 3165 (7.32, 1.55, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.351, support = 2.01, residual support = 30.4: HN LYS+ 81 - QG LYS+ 81 5.556% * 34.3052% (0.13 4.75 85.60) = 34.305% kept HN LYS+ 81 - HG2 LYS+ 33 5.556% * 20.0726% (0.28 1.33 4.87) = 20.073% kept HE3 TRP 27 - HG2 LYS+ 33 5.556% * 13.5716% (0.98 0.26 0.02) = 13.572% kept QD PHE 55 - QG LYS+ 81 5.556% * 8.9565% (0.45 0.36 0.02) = 8.957% kept HE3 TRP 27 - QG LYS+ 81 5.556% * 7.4907% (0.47 0.29 0.02) = 7.491% kept QE PHE 95 - HG2 LYS+ 106 5.556% * 4.6233% (0.34 0.25 0.02) = 4.623% kept HN THR 23 - QG LYS+ 81 5.556% * 3.1416% (0.25 0.23 0.02) = 3.142% kept HN LYS+ 81 - HG2 LYS+ 106 5.556% * 2.4079% (0.17 0.26 0.02) = 2.408% kept QE PHE 95 - QG LYS+ 81 5.556% * 1.1551% (0.27 0.08 0.02) = 1.155% kept QD PHE 55 - HG2 LYS+ 33 5.556% * 1.0270% (0.95 0.02 0.02) = 1.027% kept HE3 TRP 27 - HG2 LYS+ 106 5.556% * 0.6454% (0.59 0.02 0.02) = 0.645% QD PHE 55 - HG2 LYS+ 106 5.556% * 0.6228% (0.57 0.02 0.02) = 0.623% QE PHE 95 - HG2 LYS+ 33 5.556% * 0.6146% (0.57 0.02 0.02) = 0.615% HN THR 23 - HG2 LYS+ 33 5.556% * 0.5712% (0.53 0.02 0.02) = 0.571% HN THR 23 - HG2 LYS+ 106 5.556% * 0.3464% (0.32 0.02 0.02) = 0.346% HN LEU 67 - HG2 LYS+ 33 5.556% * 0.2148% (0.20 0.02 0.02) = 0.215% HN LEU 67 - HG2 LYS+ 106 5.556% * 0.1303% (0.12 0.02 0.02) = 0.130% HN LEU 67 - QG LYS+ 81 5.556% * 0.1029% (0.09 0.02 0.64) = 0.103% Peak 3166 (8.00, 1.55, 25.23 ppm): 9 chemical-shift based assignments, quality = 0.296, support = 0.416, residual support = 0.216: HN GLU- 79 - QG LYS+ 81 11.111% * 75.8593% (0.27 0.54 0.27) = 75.859% kept HN GLU- 79 - HG2 LYS+ 33 11.111% * 5.8478% (0.57 0.02 0.11) = 5.848% kept HN VAL 70 - HG2 LYS+ 33 11.111% * 5.0277% (0.49 0.02 0.02) = 5.028% kept HN GLU- 79 - HG2 LYS+ 106 11.111% * 3.5465% (0.34 0.02 0.02) = 3.547% kept HN VAL 70 - HG2 LYS+ 106 11.111% * 3.0492% (0.30 0.02 0.02) = 3.049% kept HN VAL 70 - QG LYS+ 81 11.111% * 2.4071% (0.23 0.02 0.02) = 2.407% kept HN THR 94 - HG2 LYS+ 33 11.111% * 2.0441% (0.20 0.02 0.02) = 2.044% kept HN THR 94 - HG2 LYS+ 106 11.111% * 1.2397% (0.12 0.02 0.41) = 1.240% kept HN THR 94 - QG LYS+ 81 11.111% * 0.9787% (0.09 0.02 0.02) = 0.979% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 3167 (5.66, 1.37, 25.37 ppm): 4 chemical-shift based assignments, quality = 0.174, support = 5.44, residual support = 108.8: O HA LYS+ 106 - HG3 LYS+ 106 25.000% * 99.5887% (0.18 10.0 5.47 109.20) = 99.589% kept HA LYS+ 106 - HG3 LYS+ 33 25.000% * 0.3514% (0.11 1.0 0.11 0.02) = 0.351% HA LYS+ 106 - HG3 LYS+ 65 25.000% * 0.0418% (0.07 1.0 0.02 0.02) = 0.042% HA LYS+ 106 - HG3 LYS+ 102 25.000% * 0.0181% (0.03 1.0 0.02 0.02) = 0.018% Peak 3168 (3.19, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 3.98, residual support = 30.6: T HB2 PHE 95 - HB VAL 107 100.000% *100.0000% (0.69 10.00 3.98 30.62) = 100.000% kept Peak 3169 (1.15, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.715, support = 3.05, residual support = 53.3: O T QG2 VAL 107 - HB VAL 107 16.667% * 99.3154% (0.72 10.0 10.00 3.07 53.67) = 99.315% kept HB3 LEU 31 - HB VAL 107 16.667% * 0.4384% (0.13 1.0 1.00 0.50 0.02) = 0.438% HG2 LYS+ 121 - HB VAL 107 16.667% * 0.0967% (0.70 1.0 1.00 0.02 0.02) = 0.097% QB ALA 20 - HB VAL 107 16.667% * 0.0648% (0.47 1.0 1.00 0.02 0.02) = 0.065% HG13 ILE 103 - HB VAL 107 16.667% * 0.0648% (0.47 1.0 1.00 0.02 0.02) = 0.065% HG13 ILE 119 - HB VAL 107 16.667% * 0.0198% (0.14 1.0 1.00 0.02 0.02) = 0.020% Peak 3171 (1.10, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.701, support = 3.69, residual support = 52.8: O T QG1 VAL 107 - HB VAL 107 16.667% * 98.4291% (0.71 10.0 10.00 3.75 53.67) = 98.429% kept HB3 LEU 31 - HB VAL 107 16.667% * 0.6256% (0.18 1.0 1.00 0.50 0.02) = 0.626% QG1 VAL 24 - HB VAL 107 16.667% * 0.3780% (0.67 1.0 1.00 0.08 0.02) = 0.378% HD3 LYS+ 112 - HB VAL 107 16.667% * 0.3690% (0.61 1.0 1.00 0.09 0.02) = 0.369% T QG2 VAL 24 - HB VAL 107 16.667% * 0.1759% (0.13 1.0 10.00 0.02 0.02) = 0.176% HG13 ILE 119 - HB VAL 107 16.667% * 0.0224% (0.16 1.0 1.00 0.02 0.02) = 0.022% Peak 3172 (0.59, 2.40, 36.05 ppm): 7 chemical-shift based assignments, quality = 0.645, support = 0.429, residual support = 0.992: QD2 LEU 115 - HB VAL 107 14.286% * 38.8287% (0.67 0.59 2.52) = 38.829% kept QD1 LEU 73 - HB VAL 107 14.286% * 24.0686% (0.71 0.34 0.02) = 24.069% kept QD1 LEU 63 - HB VAL 107 14.286% * 24.0686% (0.71 0.34 0.02) = 24.069% kept QD2 LEU 63 - HB VAL 107 14.286% * 10.4177% (0.33 0.33 0.02) = 10.418% kept QD2 LEU 80 - HB VAL 107 14.286% * 1.2801% (0.65 0.02 0.02) = 1.280% kept QD1 LEU 104 - HB VAL 107 14.286% * 0.9804% (0.50 0.02 0.02) = 0.980% QG1 VAL 83 - HB VAL 107 14.286% * 0.3559% (0.18 0.02 0.02) = 0.356% Peak 3173 (7.03, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.615, support = 3.47, residual support = 29.6: QD PHE 95 - HB VAL 107 50.000% * 96.6001% (0.63 3.57 30.62) = 96.600% kept HN ALA 47 - HB VAL 107 50.000% * 3.3999% (0.20 0.39 0.02) = 3.400% kept Peak 3174 (7.15, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.311, support = 1.45, residual support = 3.02: QD PHE 97 - HB VAL 107 50.000% * 72.3151% (0.33 1.71 3.90) = 72.315% kept HZ3 TRP 87 - HB VAL 107 50.000% * 27.6849% (0.27 0.78 0.71) = 27.685% kept Peak 3175 (9.57, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.719, support = 3.29, residual support = 53.6: O HN VAL 107 - HB VAL 107 50.000% * 99.8992% (0.72 10.0 3.29 53.67) = 99.899% kept HN GLY 51 - HB VAL 107 50.000% * 0.1008% (0.73 1.0 0.02 0.02) = 0.101% Peak 3176 (9.86, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.47, support = 3.6, residual support = 30.6: HN PHE 95 - HB VAL 107 100.000% *100.0000% (0.47 3.60 30.62) = 100.000% kept Peak 3177 (1.15, 1.09, 22.46 ppm): 12 chemical-shift based assignments, quality = 0.984, support = 3.99, residual support = 53.3: O QG2 VAL 107 - QG1 VAL 107 8.333% * 99.3136% (0.99 10.0 1.00 4.02 53.67) = 99.314% kept T HG13 ILE 119 - QG1 VAL 107 8.333% * 0.1983% (0.20 1.0 10.00 0.02 0.02) = 0.198% T HB3 LEU 31 - QG1 VAL 107 8.333% * 0.1755% (0.18 1.0 10.00 0.02 0.02) = 0.175% HG2 LYS+ 121 - QG1 VAL 107 8.333% * 0.0967% (0.97 1.0 1.00 0.02 0.02) = 0.097% HG13 ILE 103 - QG1 VAL 107 8.333% * 0.0648% (0.65 1.0 1.00 0.02 0.02) = 0.065% QB ALA 20 - QG1 VAL 107 8.333% * 0.0648% (0.65 1.0 1.00 0.02 0.02) = 0.065% QG2 VAL 107 - QG2 VAL 24 8.333% * 0.0236% (0.24 1.0 1.00 0.02 0.02) = 0.024% HG2 LYS+ 121 - QG2 VAL 24 8.333% * 0.0230% (0.23 1.0 1.00 0.02 0.02) = 0.023% HG13 ILE 103 - QG2 VAL 24 8.333% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% QB ALA 20 - QG2 VAL 24 8.333% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015% HG13 ILE 119 - QG2 VAL 24 8.333% * 0.0047% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB3 LEU 31 - QG2 VAL 24 8.333% * 0.0042% (0.04 1.0 1.00 0.02 0.02) = 0.004% Peak 3178 (2.39, 1.09, 22.46 ppm): 14 chemical-shift based assignments, quality = 0.639, support = 3.7, residual support = 53.0: O T HB VAL 107 - QG1 VAL 107 7.143% * 98.8223% (0.65 10.0 10.00 3.75 53.67) = 98.822% kept T QE LYS+ 112 - QG2 VAL 24 7.143% * 0.4308% (0.06 1.0 10.00 0.10 0.02) = 0.431% T HB VAL 107 - QG2 VAL 24 7.143% * 0.2349% (0.15 1.0 10.00 0.02 0.02) = 0.235% QG GLN 32 - QG1 VAL 107 7.143% * 0.1524% (1.00 1.0 1.00 0.02 0.02) = 0.152% QG GLU- 79 - QG1 VAL 107 7.143% * 0.1276% (0.84 1.0 1.00 0.02 0.02) = 0.128% HB2 GLU- 100 - QG1 VAL 107 7.143% * 0.0381% (0.25 1.0 1.00 0.02 0.02) = 0.038% HB3 PHE 45 - QG1 VAL 107 7.143% * 0.0381% (0.25 1.0 1.00 0.02 0.02) = 0.038% QE LYS+ 112 - QG1 VAL 107 7.143% * 0.0381% (0.25 1.0 1.00 0.02 0.02) = 0.038% QG GLN 32 - QG2 VAL 24 7.143% * 0.0362% (0.24 1.0 1.00 0.02 0.02) = 0.036% QG GLU- 79 - QG2 VAL 24 7.143% * 0.0303% (0.20 1.0 1.00 0.02 0.02) = 0.030% HB2 GLN 116 - QG1 VAL 107 7.143% * 0.0268% (0.18 1.0 1.00 0.02 0.02) = 0.027% HB3 PHE 45 - QG2 VAL 24 7.143% * 0.0091% (0.06 1.0 1.00 0.02 0.02) = 0.009% HB2 GLU- 100 - QG2 VAL 24 7.143% * 0.0091% (0.06 1.0 1.00 0.02 0.02) = 0.009% HB2 GLN 116 - QG2 VAL 24 7.143% * 0.0064% (0.04 1.0 1.00 0.02 0.02) = 0.006% Peak 3179 (2.39, 1.15, 21.16 ppm): 7 chemical-shift based assignments, quality = 0.638, support = 3.01, residual support = 52.6: O T HB VAL 107 - QG2 VAL 107 14.286% * 97.9518% (0.65 10.0 10.00 3.07 53.67) = 97.952% kept T QE LYS+ 112 - QG2 VAL 107 14.286% * 1.6686% (0.25 1.0 10.00 0.09 0.02) = 1.669% kept QG GLN 32 - QG2 VAL 107 14.286% * 0.1511% (1.00 1.0 1.00 0.02 0.02) = 0.151% QG GLU- 79 - QG2 VAL 107 14.286% * 0.1265% (0.84 1.0 1.00 0.02 0.02) = 0.126% HB3 PHE 45 - QG2 VAL 107 14.286% * 0.0378% (0.25 1.0 1.00 0.02 0.02) = 0.038% HB2 GLU- 100 - QG2 VAL 107 14.286% * 0.0378% (0.25 1.0 1.00 0.02 0.02) = 0.038% HB2 GLN 116 - QG2 VAL 107 14.286% * 0.0265% (0.18 1.0 1.00 0.02 0.02) = 0.027% Peak 3180 (2.01, 1.15, 21.16 ppm): 12 chemical-shift based assignments, quality = 0.636, support = 0.92, residual support = 2.14: T QB GLU- 114 - QG2 VAL 107 8.333% * 94.5223% (0.65 10.00 0.97 2.26) = 94.522% kept HB2 LYS+ 111 - QG2 VAL 107 8.333% * 1.7986% (0.99 1.00 0.12 0.02) = 1.799% kept HG3 GLN 30 - QG2 VAL 107 8.333% * 1.5792% (0.41 1.00 0.25 0.02) = 1.579% kept T HB ILE 119 - QG2 VAL 107 8.333% * 0.5292% (0.18 10.00 0.02 0.02) = 0.529% QB GLU- 15 - QG2 VAL 107 8.333% * 0.3022% (1.00 1.00 0.02 0.02) = 0.302% HB2 GLN 17 - QG2 VAL 107 8.333% * 0.3022% (1.00 1.00 0.02 0.02) = 0.302% HB3 GLU- 25 - QG2 VAL 107 8.333% * 0.2859% (0.95 1.00 0.02 0.02) = 0.286% HB3 PRO 68 - QG2 VAL 107 8.333% * 0.2420% (0.80 1.00 0.02 0.02) = 0.242% HB ILE 19 - QG2 VAL 107 8.333% * 0.1711% (0.57 1.00 0.02 0.02) = 0.171% HG2 PRO 68 - QG2 VAL 107 8.333% * 0.1471% (0.49 1.00 0.02 0.02) = 0.147% HB3 GLU- 100 - QG2 VAL 107 8.333% * 0.0673% (0.22 1.00 0.02 0.02) = 0.067% HB2 GLN 30 - QG2 VAL 107 8.333% * 0.0529% (0.18 1.00 0.02 0.02) = 0.053% Peak 3181 (0.59, 1.09, 22.46 ppm): 14 chemical-shift based assignments, quality = 0.695, support = 0.605, residual support = 0.568: T QD1 LEU 73 - QG1 VAL 107 7.143% * 22.5151% (0.98 10.00 0.45 0.02) = 22.515% kept T QD1 LEU 63 - QG1 VAL 107 7.143% * 22.5151% (0.98 10.00 0.45 0.02) = 22.515% kept T QD1 LEU 104 - QG1 VAL 107 7.143% * 12.0850% (0.69 10.00 0.34 0.02) = 12.085% kept T QD1 LEU 63 - QG2 VAL 24 7.143% * 11.4867% (0.23 10.00 0.96 1.90) = 11.487% kept T QD1 LEU 73 - QG2 VAL 24 7.143% * 8.0290% (0.23 10.00 0.67 0.34) = 8.029% kept QD2 LEU 115 - QG1 VAL 107 7.143% * 7.8621% (0.92 1.00 1.66 2.52) = 7.862% kept T QD2 LEU 63 - QG1 VAL 107 7.143% * 5.7431% (0.45 10.00 0.25 0.02) = 5.743% kept T QD2 LEU 63 - QG2 VAL 24 7.143% * 3.0829% (0.11 10.00 0.56 1.90) = 3.083% kept T QD1 LEU 104 - QG2 VAL 24 7.143% * 2.1216% (0.16 10.00 0.25 0.02) = 2.122% kept QD2 LEU 80 - QG1 VAL 107 7.143% * 1.9272% (0.90 1.00 0.42 0.02) = 1.927% kept QD2 LEU 80 - QG2 VAL 24 7.143% * 1.5353% (0.21 1.00 1.41 3.42) = 1.535% kept QD2 LEU 115 - QG2 VAL 24 7.143% * 0.7807% (0.22 1.00 0.69 0.38) = 0.781% T QG1 VAL 83 - QG1 VAL 107 7.143% * 0.2556% (0.25 10.00 0.02 0.02) = 0.256% T QG1 VAL 83 - QG2 VAL 24 7.143% * 0.0607% (0.06 10.00 0.02 0.54) = 0.061% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 3182 (0.46, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.463, support = 0.722, residual support = 1.49: QD1 LEU 115 - QG2 VAL 107 50.000% * 54.1986% (0.38 0.90 2.52) = 54.199% kept QG1 VAL 75 - QG2 VAL 107 50.000% * 45.8014% (0.57 0.51 0.26) = 45.801% kept Peak 3183 (0.70, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.873, support = 0.123, residual support = 0.113: QD1 LEU 98 - QG2 VAL 107 50.000% * 90.2765% (0.90 0.13 0.12) = 90.276% kept QG2 ILE 19 - QG2 VAL 107 50.000% * 9.7235% (0.65 0.02 0.02) = 9.724% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 3184 (4.50, 1.15, 21.16 ppm): 5 chemical-shift based assignments, quality = 0.444, support = 3.57, residual support = 53.2: O T HA VAL 107 - QG2 VAL 107 20.000% * 99.0374% (0.45 10.0 10.00 3.61 53.67) = 99.037% kept HA LYS+ 111 - QG2 VAL 107 20.000% * 0.4525% (0.34 1.0 1.00 0.12 0.02) = 0.452% HA PRO 52 - QG2 VAL 107 20.000% * 0.1916% (0.87 1.0 1.00 0.02 0.02) = 0.192% HA TRP 27 - QG2 VAL 107 20.000% * 0.1845% (0.84 1.0 1.00 0.02 0.22) = 0.185% HA ALA 91 - QG2 VAL 107 20.000% * 0.1340% (0.61 1.0 1.00 0.02 0.02) = 0.134% Peak 3185 (2.07, 1.09, 22.46 ppm): 20 chemical-shift based assignments, quality = 0.344, support = 2.21, residual support = 5.77: T HB ILE 119 - QG1 VAL 107 5.000% * 49.5266% (0.25 10.00 0.82 0.02) = 49.527% kept HB VAL 108 - QG1 VAL 107 5.000% * 44.0345% (0.45 1.00 4.07 13.08) = 44.034% kept HG2 PRO 58 - QG1 VAL 107 5.000% * 3.5010% (0.65 1.00 0.22 0.02) = 3.501% kept HB2 GLN 30 - QG1 VAL 107 5.000% * 0.5447% (0.25 1.00 0.09 0.02) = 0.545% HB2 PRO 93 - QG1 VAL 107 5.000% * 0.4035% (0.84 1.00 0.02 0.02) = 0.404% HG2 MET 11 - QG1 VAL 107 5.000% * 0.3692% (0.76 1.00 0.02 0.02) = 0.369% HB2 GLU- 14 - QG1 VAL 107 5.000% * 0.3508% (0.73 1.00 0.02 0.02) = 0.351% HG3 PRO 52 - QG1 VAL 107 5.000% * 0.3125% (0.65 1.00 0.02 0.02) = 0.313% HB2 ARG+ 54 - QG1 VAL 107 5.000% * 0.2542% (0.53 1.00 0.02 0.02) = 0.254% HB2 PRO 93 - QG2 VAL 24 5.000% * 0.0959% (0.20 1.00 0.02 0.02) = 0.096% HB3 GLU- 100 - QG1 VAL 107 5.000% * 0.0956% (0.20 1.00 0.02 0.02) = 0.096% HG2 MET 11 - QG2 VAL 24 5.000% * 0.0877% (0.18 1.00 0.02 0.02) = 0.088% HB2 GLU- 14 - QG2 VAL 24 5.000% * 0.0834% (0.17 1.00 0.02 0.02) = 0.083% HG2 PRO 58 - QG2 VAL 24 5.000% * 0.0743% (0.15 1.00 0.02 0.02) = 0.074% HG3 PRO 52 - QG2 VAL 24 5.000% * 0.0743% (0.15 1.00 0.02 0.02) = 0.074% HB2 ARG+ 54 - QG2 VAL 24 5.000% * 0.0604% (0.13 1.00 0.02 0.02) = 0.060% HB VAL 108 - QG2 VAL 24 5.000% * 0.0515% (0.11 1.00 0.02 0.02) = 0.051% HB ILE 119 - QG2 VAL 24 5.000% * 0.0286% (0.06 1.00 0.02 0.02) = 0.029% HB2 GLN 30 - QG2 VAL 24 5.000% * 0.0286% (0.06 1.00 0.02 0.02) = 0.029% HB3 GLU- 100 - QG2 VAL 24 5.000% * 0.0227% (0.05 1.00 0.02 0.02) = 0.023% Peak 3186 (4.14, 1.09, 22.46 ppm): 16 chemical-shift based assignments, quality = 0.779, support = 0.998, residual support = 2.18: HA GLU- 114 - QG1 VAL 107 6.250% * 34.9200% (0.92 1.24 2.26) = 34.920% kept HA ASN 28 - QG1 VAL 107 6.250% * 23.3909% (0.87 0.88 0.50) = 23.391% kept HA LEU 115 - QG1 VAL 107 6.250% * 23.1988% (0.90 0.85 2.52) = 23.199% kept HA ASN 28 - QG2 VAL 24 6.250% * 8.7299% (0.21 1.38 6.73) = 8.730% kept HA THR 26 - QG2 VAL 24 6.250% * 3.9629% (0.14 0.90 2.51) = 3.963% kept HA THR 26 - QG1 VAL 107 6.250% * 3.5929% (0.61 0.19 0.02) = 3.593% kept HA1 GLY 101 - QG1 VAL 107 6.250% * 0.6064% (0.99 0.02 0.02) = 0.606% HA ALA 34 - QG1 VAL 107 6.250% * 0.5997% (0.98 0.02 0.02) = 0.600% HA ARG+ 54 - QG1 VAL 107 6.250% * 0.2087% (0.34 0.02 0.02) = 0.209% HA ALA 124 - QG1 VAL 107 6.250% * 0.1526% (0.25 0.02 0.02) = 0.153% HA1 GLY 101 - QG2 VAL 24 6.250% * 0.1441% (0.24 0.02 0.02) = 0.144% HA ALA 34 - QG2 VAL 24 6.250% * 0.1425% (0.23 0.02 0.02) = 0.143% HA GLU- 114 - QG2 VAL 24 6.250% * 0.1342% (0.22 0.02 0.15) = 0.134% HA LEU 115 - QG2 VAL 24 6.250% * 0.1304% (0.21 0.02 0.38) = 0.130% HA ARG+ 54 - QG2 VAL 24 6.250% * 0.0496% (0.08 0.02 0.02) = 0.050% HA ALA 124 - QG2 VAL 24 6.250% * 0.0363% (0.06 0.02 0.02) = 0.036% Peak 3187 (4.50, 1.09, 22.46 ppm): 10 chemical-shift based assignments, quality = 0.462, support = 4.01, residual support = 49.7: O T HA VAL 107 - QG1 VAL 107 10.000% * 91.9776% (0.45 10.0 10.00 4.30 53.67) = 91.978% kept HA TRP 27 - QG1 VAL 107 10.000% * 5.5143% (0.84 1.0 1.00 0.64 0.22) = 5.514% kept HA TRP 27 - QG2 VAL 24 10.000% * 1.8287% (0.20 1.0 1.00 0.90 16.83) = 1.829% kept T HA VAL 107 - QG2 VAL 24 10.000% * 0.2186% (0.11 1.0 10.00 0.02 0.02) = 0.219% HA PRO 52 - QG1 VAL 107 10.000% * 0.1780% (0.87 1.0 1.00 0.02 0.02) = 0.178% HA ALA 91 - QG1 VAL 107 10.000% * 0.1244% (0.61 1.0 1.00 0.02 0.02) = 0.124% HA LYS+ 111 - QG1 VAL 107 10.000% * 0.0700% (0.34 1.0 1.00 0.02 0.02) = 0.070% HA PRO 52 - QG2 VAL 24 10.000% * 0.0423% (0.21 1.0 1.00 0.02 0.02) = 0.042% HA ALA 91 - QG2 VAL 24 10.000% * 0.0296% (0.14 1.0 1.00 0.02 0.02) = 0.030% HA LYS+ 111 - QG2 VAL 24 10.000% * 0.0166% (0.08 1.0 1.00 0.02 0.02) = 0.017% Peak 3188 (7.17, 1.09, 22.46 ppm): 8 chemical-shift based assignments, quality = 0.347, support = 1.42, residual support = 6.36: HD1 TRP 27 - QG1 VAL 107 12.500% * 38.3512% (0.49 0.72 0.22) = 38.351% kept HD1 TRP 27 - QG2 VAL 24 12.500% * 37.1374% (0.12 2.93 16.83) = 37.137% kept QD PHE 59 - QG1 VAL 107 12.500% * 15.8863% (0.49 0.30 0.16) = 15.886% kept QD PHE 59 - QG2 VAL 24 12.500% * 3.7470% (0.12 0.30 0.02) = 3.747% kept HH2 TRP 49 - QG1 VAL 107 12.500% * 2.1128% (0.97 0.02 0.02) = 2.113% kept HE21 GLN 30 - QG1 VAL 107 12.500% * 1.8287% (0.84 0.02 0.02) = 1.829% kept HH2 TRP 49 - QG2 VAL 24 12.500% * 0.5021% (0.23 0.02 0.02) = 0.502% HE21 GLN 30 - QG2 VAL 24 12.500% * 0.4346% (0.20 0.02 0.02) = 0.435% Peak 3189 (7.02, 1.15, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.937, support = 3.47, residual support = 30.3: QD PHE 95 - QG2 VAL 107 33.333% * 99.0274% (0.95 3.51 30.62) = 99.027% kept QE PHE 72 - QG2 VAL 107 33.333% * 0.5162% (0.18 0.10 0.02) = 0.516% HN ALA 47 - QG2 VAL 107 33.333% * 0.4564% (0.76 0.02 0.02) = 0.456% Peak 3190 (8.40, 1.15, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.844, support = 1.16, residual support = 2.74: HN LEU 115 - QG2 VAL 107 33.333% * 60.7566% (0.90 1.45 2.52) = 60.757% kept HN PHE 97 - QG2 VAL 107 33.333% * 30.7830% (0.90 0.73 3.90) = 30.783% kept HN ASP- 113 - QG2 VAL 107 33.333% * 8.4604% (0.28 0.65 0.02) = 8.460% kept Peak 3191 (9.15, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.604, support = 2.65, residual support = 9.47: HN VAL 108 - QG2 VAL 107 50.000% * 68.4331% (0.57 3.30 13.08) = 68.433% kept HN VAL 43 - QG2 VAL 107 50.000% * 31.5669% (0.69 1.25 1.66) = 31.567% kept Peak 3192 (9.57, 1.09, 22.46 ppm): 4 chemical-shift based assignments, quality = 0.984, support = 3.92, residual support = 53.3: HN VAL 107 - QG1 VAL 107 25.000% * 99.2525% (0.99 3.95 53.67) = 99.253% kept HN GLY 51 - QG1 VAL 107 25.000% * 0.5074% (1.00 0.02 0.02) = 0.507% HN GLY 51 - QG2 VAL 24 25.000% * 0.1206% (0.24 0.02 0.02) = 0.121% HN VAL 107 - QG2 VAL 24 25.000% * 0.1195% (0.24 0.02 0.02) = 0.120% Peak 3193 (9.18, 1.09, 22.46 ppm): 2 chemical-shift based assignments, quality = 0.674, support = 1.21, residual support = 1.62: HN VAL 43 - QG1 VAL 107 50.000% * 97.4675% (0.69 1.24 1.66) = 97.468% kept HN VAL 43 - QG2 VAL 24 50.000% * 2.5325% (0.16 0.14 0.02) = 2.532% kept Peak 3194 (8.75, 3.67, 43.34 ppm): 2 chemical-shift based assignments, quality = 0.99, support = 1.88, residual support = 5.36: O HN ALA 110 - HA2 GLY 109 50.000% * 99.8966% (0.99 10.0 1.88 5.36) = 99.897% kept HN PHE 45 - HA2 GLY 109 50.000% * 0.1034% (0.97 1.0 0.02 0.02) = 0.103% Peak 3195 (8.62, 3.67, 43.34 ppm): 4 chemical-shift based assignments, quality = 0.524, support = 2.12, residual support = 8.97: O HN GLY 109 - HA2 GLY 109 25.000% * 99.5895% (0.53 10.0 2.12 9.01) = 99.590% kept HN ILE 103 - HA2 GLY 109 25.000% * 0.1893% (1.00 1.0 0.02 0.02) = 0.189% HN GLN 90 - HA2 GLY 109 25.000% * 0.1791% (0.95 1.0 0.02 0.02) = 0.179% HN SER 82 - HA2 GLY 109 25.000% * 0.0421% (0.22 1.0 0.02 0.02) = 0.042% Peak 3196 (9.15, 2.05, 32.95 ppm): 2 chemical-shift based assignments, quality = 0.579, support = 4.04, residual support = 51.9: O HN VAL 108 - HB VAL 108 50.000% * 89.6724% (0.57 10.0 4.29 57.74) = 89.672% kept HN VAL 43 - HB VAL 108 50.000% * 10.3276% (0.69 1.0 1.90 0.92) = 10.328% kept Peak 3197 (8.63, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.452, support = 1.69, residual support = 2.76: HN SER 82 - QG1 VAL 108 20.000% * 53.5356% (0.69 0.74 0.92) = 53.536% kept HN GLY 109 - QG1 VAL 108 20.000% * 42.9164% (0.14 3.02 5.28) = 42.916% kept HN GLN 90 - QG1 VAL 108 20.000% * 1.8214% (0.87 0.02 0.02) = 1.821% kept HN ILE 103 - QG1 VAL 108 20.000% * 1.4424% (0.69 0.02 0.02) = 1.442% kept HN GLY 16 - QG1 VAL 108 20.000% * 0.2842% (0.14 0.02 0.02) = 0.284% Peak 3198 (9.15, 0.89, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.6, support = 3.46, residual support = 42.0: HN VAL 108 - QG1 VAL 108 50.000% * 72.2820% (0.57 4.26 57.74) = 72.282% kept HN VAL 43 - QG1 VAL 108 50.000% * 27.7180% (0.69 1.35 0.92) = 27.718% kept Peak 3199 (9.15, 1.03, 20.80 ppm): 2 chemical-shift based assignments, quality = 0.595, support = 3.22, residual support = 44.3: HN VAL 108 - QG2 VAL 108 50.000% * 76.4314% (0.57 3.90 57.74) = 76.431% kept HN VAL 43 - QG2 VAL 108 50.000% * 23.5686% (0.69 0.99 0.92) = 23.569% kept Peak 3200 (8.65, 1.03, 20.80 ppm): 3 chemical-shift based assignments, quality = 0.723, support = 1.0, residual support = 0.706: HN SER 82 - QG2 VAL 108 33.333% * 70.9751% (0.69 1.25 0.92) = 70.975% kept HN SER 117 - QG2 VAL 108 33.333% * 27.4281% (0.80 0.41 0.19) = 27.428% kept HN GLY 16 - QG2 VAL 108 33.333% * 1.5968% (0.97 0.02 0.02) = 1.597% kept Peak 3201 (5.58, 0.89, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 1.04, residual support = 1.3: HA LEU 73 - QG1 VAL 108 100.000% *100.0000% (0.76 1.04 1.30) = 100.000% kept Peak 3202 (5.60, 1.03, 20.80 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 1.41, residual support = 3.53: HA LYS+ 106 - QG2 VAL 108 100.000% *100.0000% (0.28 1.41 3.53) = 100.000% kept Peak 3203 (1.35, 1.53, 33.52 ppm): 14 chemical-shift based assignments, quality = 0.649, support = 6.22, residual support = 257.0: O HG2 LYS+ 111 - HB3 LYS+ 111 7.143% * 93.1670% (0.69 10.0 1.00 6.43 274.21) = 93.167% kept HB2 LYS+ 112 - HB3 LYS+ 111 7.143% * 5.2420% (0.18 1.0 1.00 4.41 28.95) = 5.242% kept T HG3 LYS+ 106 - HB3 LYS+ 111 7.143% * 0.3382% (0.25 1.0 10.00 0.02 0.02) = 0.338% T HG3 LYS+ 102 - HB3 LYS+ 111 7.143% * 0.1836% (0.14 1.0 10.00 0.02 0.02) = 0.184% HB3 ASP- 44 - HB3 LYS+ 111 7.143% * 0.1353% (1.00 1.0 1.00 0.02 0.32) = 0.135% QB ALA 124 - HB3 LYS+ 111 7.143% * 0.1329% (0.98 1.0 1.00 0.02 0.02) = 0.133% HB2 LEU 63 - HB3 LYS+ 111 7.143% * 0.1309% (0.97 1.0 1.00 0.02 0.02) = 0.131% HG LEU 98 - HB3 LYS+ 111 7.143% * 0.1252% (0.92 1.0 1.00 0.02 0.02) = 0.125% HB3 LEU 80 - HB3 LYS+ 111 7.143% * 0.1216% (0.90 1.0 1.00 0.02 0.02) = 0.122% QB ALA 84 - HB3 LYS+ 111 7.143% * 0.1133% (0.84 1.0 1.00 0.02 0.02) = 0.113% HB3 PRO 93 - HB3 LYS+ 111 7.143% * 0.1086% (0.80 1.0 1.00 0.02 0.02) = 0.109% HB2 LEU 31 - HB3 LYS+ 111 7.143% * 0.1037% (0.76 1.0 1.00 0.02 0.02) = 0.104% HG2 LYS+ 99 - HB3 LYS+ 111 7.143% * 0.0558% (0.41 1.0 1.00 0.02 0.02) = 0.056% HG2 LYS+ 38 - HB3 LYS+ 111 7.143% * 0.0419% (0.31 1.0 1.00 0.02 0.02) = 0.042% Peak 3204 (1.16, 1.53, 33.52 ppm): 6 chemical-shift based assignments, quality = 0.403, support = 2.28, residual support = 18.6: HB3 LYS+ 112 - HB3 LYS+ 111 16.667% * 63.8827% (0.31 1.00 3.52 28.95) = 63.883% kept T HG2 LYS+ 121 - HB3 LYS+ 111 16.667% * 28.9876% (0.53 10.00 0.09 0.29) = 28.988% kept QG2 VAL 107 - HB3 LYS+ 111 16.667% * 5.3967% (0.76 1.00 0.12 0.02) = 5.397% kept HG13 ILE 103 - HB3 LYS+ 111 16.667% * 1.1733% (1.00 1.00 0.02 0.02) = 1.173% kept QG2 THR 94 - HB3 LYS+ 111 16.667% * 0.3270% (0.28 1.00 0.02 1.30) = 0.327% QB ALA 20 - HB3 LYS+ 111 16.667% * 0.2327% (0.20 1.00 0.02 0.02) = 0.233% Peak 3205 (4.53, 1.53, 33.52 ppm): 3 chemical-shift based assignments, quality = 0.964, support = 6.91, residual support = 274.0: O HA LYS+ 111 - HB3 LYS+ 111 33.333% * 99.9336% (0.97 10.0 6.91 274.21) = 99.934% kept HA PRO 52 - HB3 LYS+ 111 33.333% * 0.0504% (0.49 1.0 0.02 0.02) = 0.050% HA VAL 108 - HB3 LYS+ 111 33.333% * 0.0160% (0.15 1.0 0.02 0.02) = 0.016% Peak 3206 (7.57, 1.53, 33.52 ppm): 5 chemical-shift based assignments, quality = 0.714, support = 5.05, residual support = 268.5: O HN LYS+ 111 - HB3 LYS+ 111 20.000% * 97.9044% (0.73 10.0 5.15 274.21) = 97.904% kept HN LEU 63 - HB3 LYS+ 111 20.000% * 1.2596% (0.25 1.0 0.75 0.02) = 1.260% kept HN ILE 56 - HB3 LYS+ 111 20.000% * 0.6035% (0.34 1.0 0.26 0.74) = 0.604% HE21 GLN 32 - HB3 LYS+ 111 20.000% * 0.1345% (1.00 1.0 0.02 0.02) = 0.135% HN ALA 84 - HB3 LYS+ 111 20.000% * 0.0979% (0.73 1.0 0.02 0.02) = 0.098% Peak 3207 (7.58, 2.02, 33.52 ppm): 12 chemical-shift based assignments, quality = 0.983, support = 6.69, residual support = 259.3: O HN LYS+ 111 - HB2 LYS+ 111 8.333% * 94.5571% (1.00 10.0 7.02 274.21) = 94.557% kept HN LEU 63 - HB2 LYS+ 111 8.333% * 3.7807% (0.73 1.0 1.10 0.02) = 3.781% kept HN ILE 56 - HB2 LYS+ 111 8.333% * 1.3997% (0.84 1.0 0.35 0.74) = 1.400% kept HN ALA 84 - HB2 LYS+ 111 8.333% * 0.0946% (1.00 1.0 0.02 0.02) = 0.095% HE21 GLN 32 - HB2 LYS+ 111 8.333% * 0.0688% (0.73 1.0 0.02 0.02) = 0.069% HN ALA 84 - HG3 GLN 30 8.333% * 0.0190% (0.20 1.0 0.02 0.02) = 0.019% HN LYS+ 111 - HG3 GLN 30 8.333% * 0.0190% (0.20 1.0 0.02 0.02) = 0.019% HN ILE 56 - HG3 GLN 30 8.333% * 0.0159% (0.17 1.0 0.02 1.46) = 0.016% HD21 ASN 28 - HB2 LYS+ 111 8.333% * 0.0146% (0.15 1.0 0.02 0.02) = 0.015% HN LEU 63 - HG3 GLN 30 8.333% * 0.0138% (0.15 1.0 0.02 0.02) = 0.014% HE21 GLN 32 - HG3 GLN 30 8.333% * 0.0138% (0.15 1.0 0.02 0.70) = 0.014% HD21 ASN 28 - HG3 GLN 30 8.333% * 0.0029% (0.03 1.0 0.02 8.81) = 0.003% Peak 3208 (7.61, 1.33, 24.92 ppm): 7 chemical-shift based assignments, quality = 0.323, support = 4.65, residual support = 193.0: HN LYS+ 111 - HG2 LYS+ 111 14.286% * 70.3763% (0.18 6.46 274.21) = 70.376% kept HN LEU 63 - HG2 LYS+ 111 14.286% * 18.8361% (0.61 0.50 0.02) = 18.836% kept HD21 ASN 28 - HG2 LYS+ 111 14.286% * 7.1100% (0.99 0.12 0.02) = 7.110% kept QE PHE 60 - HG2 LYS+ 111 14.286% * 1.7382% (0.31 0.09 0.02) = 1.738% kept HZ2 TRP 87 - HG2 LYS+ 111 14.286% * 1.1159% (0.90 0.02 0.02) = 1.116% kept HN ILE 56 - HG2 LYS+ 111 14.286% * 0.6056% (0.49 0.02 0.74) = 0.606% HN ALA 84 - HG2 LYS+ 111 14.286% * 0.2179% (0.18 0.02 0.02) = 0.218% Peak 3209 (7.59, 1.22, 24.92 ppm): 14 chemical-shift based assignments, quality = 0.696, support = 4.88, residual support = 209.8: HN LYS+ 111 - HG3 LYS+ 111 7.143% * 76.5006% (0.65 6.22 274.21) = 76.501% kept HN LEU 63 - HG3 LYS+ 111 7.143% * 11.0275% (1.00 0.58 0.02) = 11.027% kept HN ILE 56 - HG3 LYS+ 111 7.143% * 6.1515% (0.97 0.34 0.74) = 6.152% kept HD21 ASN 28 - HG3 LYS+ 111 7.143% * 5.6566% (0.57 0.53 0.02) = 5.657% kept HN ALA 84 - HG3 LYS+ 111 7.143% * 0.2458% (0.65 0.02 0.02) = 0.246% HZ2 TRP 87 - HG3 LYS+ 111 7.143% * 0.1426% (0.38 0.02 0.02) = 0.143% HE21 GLN 32 - HG3 LYS+ 111 7.143% * 0.0947% (0.25 0.02 0.02) = 0.095% HN LEU 63 - HG2 LYS+ 74 7.143% * 0.0405% (0.11 0.02 0.12) = 0.041% HN ILE 56 - HG2 LYS+ 74 7.143% * 0.0392% (0.10 0.02 0.02) = 0.039% HN LYS+ 111 - HG2 LYS+ 74 7.143% * 0.0263% (0.07 0.02 0.02) = 0.026% HN ALA 84 - HG2 LYS+ 74 7.143% * 0.0263% (0.07 0.02 0.02) = 0.026% HD21 ASN 28 - HG2 LYS+ 74 7.143% * 0.0230% (0.06 0.02 0.02) = 0.023% HZ2 TRP 87 - HG2 LYS+ 74 7.143% * 0.0152% (0.04 0.02 0.02) = 0.015% HE21 GLN 32 - HG2 LYS+ 74 7.143% * 0.0101% (0.03 0.02 0.02) = 0.010% Peak 3210 (8.52, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 0.639, support = 2.4, residual support = 7.79: HN ASP- 78 - HG3 LYS+ 111 25.000% * 60.1157% (0.99 0.88 0.98) = 60.116% kept HN VAL 75 - HG2 LYS+ 74 25.000% * 32.7475% (0.09 5.56 21.84) = 32.747% kept HN ASP- 78 - HG2 LYS+ 74 25.000% * 6.0344% (0.11 0.83 0.74) = 6.034% kept HN VAL 75 - HG3 LYS+ 111 25.000% * 1.1024% (0.80 0.02 0.02) = 1.102% kept Peak 3211 (1.99, 3.46, 61.33 ppm): 11 chemical-shift based assignments, quality = 0.645, support = 1.74, residual support = 5.69: T HB2 LEU 115 - HA LYS+ 112 9.091% * 65.2715% (0.76 10.00 0.60 1.00) = 65.272% kept HB2 LYS+ 111 - HA LYS+ 112 9.091% * 16.6615% (0.18 1.00 6.71 28.95) = 16.662% kept QB GLU- 114 - HA LYS+ 112 9.091% * 15.1168% (0.73 1.00 1.47 1.44) = 15.117% kept HB3 GLU- 25 - HA LYS+ 112 9.091% * 1.9682% (0.38 1.00 0.37 0.15) = 1.968% kept HG2 PRO 68 - HA LYS+ 112 9.091% * 0.2459% (0.87 1.00 0.02 0.02) = 0.246% HG3 PRO 58 - HA LYS+ 112 9.091% * 0.2270% (0.80 1.00 0.02 0.02) = 0.227% HB ILE 19 - HA LYS+ 112 9.091% * 0.2270% (0.80 1.00 0.02 0.02) = 0.227% HB2 LEU 67 - HA LYS+ 112 9.091% * 0.1064% (0.38 1.00 0.02 0.02) = 0.106% HB2 GLN 17 - HA LYS+ 112 9.091% * 0.0631% (0.22 1.00 0.02 0.02) = 0.063% QB GLU- 15 - HA LYS+ 112 9.091% * 0.0631% (0.22 1.00 0.02 0.02) = 0.063% HB VAL 18 - HA LYS+ 112 9.091% * 0.0496% (0.18 1.00 0.02 0.02) = 0.050% Peak 3212 (0.80, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.822, support = 1.33, residual support = 3.49: T QD1 ILE 56 - HA LYS+ 112 20.000% * 89.0930% (0.84 10.00 1.40 3.78) = 89.093% kept HG3 LYS+ 121 - HA LYS+ 112 20.000% * 5.2576% (0.92 1.00 0.75 0.51) = 5.258% kept QD2 LEU 73 - HA LYS+ 112 20.000% * 4.0533% (0.57 1.00 0.94 1.98) = 4.053% kept HG LEU 31 - HA LYS+ 112 20.000% * 1.5536% (0.41 1.00 0.50 0.51) = 1.554% kept QD2 LEU 123 - HA LYS+ 112 20.000% * 0.0424% (0.28 1.00 0.02 0.02) = 0.042% Peak 3213 (7.32, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.7, support = 0.729, residual support = 1.12: QE PHE 95 - HA LYS+ 112 16.667% * 37.5408% (0.57 1.19 2.78) = 37.541% kept HE3 TRP 27 - HA LYS+ 112 16.667% * 24.9800% (0.98 0.46 0.13) = 24.980% kept HN THR 23 - HA LYS+ 112 16.667% * 18.1716% (0.53 0.62 0.23) = 18.172% kept QD PHE 55 - HA LYS+ 112 16.667% * 14.6670% (0.95 0.28 0.02) = 14.667% kept HN LEU 67 - HA LYS+ 112 16.667% * 4.3296% (0.20 0.39 0.02) = 4.330% kept HN LYS+ 81 - HA LYS+ 112 16.667% * 0.3111% (0.28 0.02 0.02) = 0.311% Peak 3214 (8.48, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.915, support = 5.59, residual support = 212.0: O HN LYS+ 112 - HA LYS+ 112 20.000% * 97.9496% (0.92 10.0 5.71 216.47) = 97.950% kept HN LYS+ 74 - HA LYS+ 112 20.000% * 1.2694% (0.87 1.0 0.28 0.02) = 1.269% kept HN MET 11 - HA LYS+ 112 20.000% * 0.7039% (1.00 1.0 0.13 0.02) = 0.704% HN THR 46 - HA LYS+ 112 20.000% * 0.0476% (0.45 1.0 0.02 0.02) = 0.048% HN MET 92 - HA LYS+ 112 20.000% * 0.0295% (0.28 1.0 0.02 0.02) = 0.030% Peak 3215 (8.51, 0.36, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.519, support = 4.56, residual support = 143.5: HN LYS+ 112 - HG2 LYS+ 112 25.000% * 66.0086% (0.41 6.12 216.47) = 66.009% kept HN ASP- 78 - HG2 LYS+ 112 25.000% * 32.3448% (0.76 1.61 1.75) = 32.345% kept HN MET 11 - HG2 LYS+ 112 25.000% * 0.8693% (0.25 0.13 0.02) = 0.869% HN VAL 75 - HG2 LYS+ 112 25.000% * 0.7773% (0.31 0.10 0.02) = 0.777% Peak 3216 (7.27, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 0.756, support = 0.975, residual support = 1.97: QE PHE 59 - HG2 LYS+ 112 20.000% * 65.8739% (0.90 1.16 2.49) = 65.874% kept QD PHE 60 - HG2 LYS+ 112 20.000% * 22.7333% (0.45 0.80 0.37) = 22.733% kept HN PHE 59 - HG2 LYS+ 112 20.000% * 9.9993% (0.53 0.30 2.49) = 9.999% kept HN LYS+ 66 - HG2 LYS+ 112 20.000% * 1.1713% (0.92 0.02 0.02) = 1.171% kept HN LYS+ 81 - HG2 LYS+ 112 20.000% * 0.2222% (0.18 0.02 0.02) = 0.222% Peak 3217 (2.45, 0.36, 25.56 ppm): 7 chemical-shift based assignments, quality = 0.347, support = 3.7, residual support = 154.1: O T QE LYS+ 112 - HG2 LYS+ 112 14.286% * 70.6394% (0.20 10.0 10.00 4.52 216.47) = 70.639% kept HG3 MET 96 - HG2 LYS+ 112 14.286% * 25.0487% (0.69 1.0 1.00 2.04 4.66) = 25.049% kept T HB3 ASP- 62 - HG2 LYS+ 112 14.286% * 3.5379% (0.99 1.0 10.00 0.02 0.16) = 3.538% kept HB3 ASP- 86 - HG2 LYS+ 112 14.286% * 0.2981% (0.84 1.0 1.00 0.02 0.02) = 0.298% HG2 GLU- 29 - HG2 LYS+ 112 14.286% * 0.2452% (0.69 1.0 1.00 0.02 0.02) = 0.245% HG2 GLU- 36 - HG2 LYS+ 112 14.286% * 0.1600% (0.45 1.0 1.00 0.02 0.02) = 0.160% HB3 PHE 45 - HG2 LYS+ 112 14.286% * 0.0706% (0.20 1.0 1.00 0.02 0.36) = 0.071% Peak 3218 (2.45, 1.05, 25.56 ppm): 7 chemical-shift based assignments, quality = 0.574, support = 2.53, residual support = 97.5: O T QE LYS+ 112 - HG3 LYS+ 112 14.286% * 44.6379% (0.20 10.0 10.00 4.58 216.47) = 44.638% kept T HB3 ASP- 62 - HG3 LYS+ 112 14.286% * 37.4716% (0.99 1.0 10.00 0.34 0.16) = 37.472% kept HG3 MET 96 - HG3 LYS+ 112 14.286% * 16.6630% (0.69 1.0 1.00 2.15 4.66) = 16.663% kept HG2 GLU- 29 - HG3 LYS+ 112 14.286% * 0.8933% (0.69 1.0 1.00 0.12 0.02) = 0.893% HB3 ASP- 86 - HG3 LYS+ 112 14.286% * 0.1884% (0.84 1.0 1.00 0.02 0.02) = 0.188% HG2 GLU- 36 - HG3 LYS+ 112 14.286% * 0.1011% (0.45 1.0 1.00 0.02 0.02) = 0.101% HB3 PHE 45 - HG3 LYS+ 112 14.286% * 0.0446% (0.20 1.0 1.00 0.02 0.36) = 0.045% Peak 3219 (7.36, 1.05, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.696, support = 0.912, residual support = 1.32: HD1 TRP 49 - HG3 LYS+ 112 16.667% * 51.3894% (0.97 0.76 0.85) = 51.389% kept QE PHE 95 - HG3 LYS+ 112 16.667% * 30.6676% (0.28 1.58 2.78) = 30.668% kept HD2 HIS 22 - HG3 LYS+ 112 16.667% * 8.3327% (1.00 0.12 0.21) = 8.333% kept HN THR 23 - HG3 LYS+ 112 16.667% * 7.5823% (0.31 0.35 0.23) = 7.582% kept HD21 ASN 35 - HG3 LYS+ 112 16.667% * 1.0681% (0.76 0.02 0.02) = 1.068% kept HN LEU 67 - HG3 LYS+ 112 16.667% * 0.9600% (0.69 0.02 0.02) = 0.960% Peak 3220 (8.51, 1.05, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.493, support = 4.49, residual support = 159.2: HN LYS+ 112 - HG3 LYS+ 112 25.000% * 73.3243% (0.41 5.77 216.47) = 73.324% kept HN ASP- 78 - HG3 LYS+ 112 25.000% * 24.7358% (0.76 1.05 1.75) = 24.736% kept HN MET 11 - HG3 LYS+ 112 25.000% * 1.0241% (0.25 0.13 0.02) = 1.024% kept HN VAL 75 - HG3 LYS+ 112 25.000% * 0.9157% (0.31 0.10 0.02) = 0.916% Peak 3221 (2.45, 1.20, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.571, support = 2.4, residual support = 52.2: T HG3 MET 96 - HD2 LYS+ 112 14.286% * 76.6645% (0.69 1.0 10.00 1.97 4.66) = 76.665% kept O QE LYS+ 112 - HD2 LYS+ 112 14.286% * 22.4465% (0.20 10.0 1.00 3.96 216.47) = 22.447% kept HB3 PHE 45 - HD2 LYS+ 112 14.286% * 0.5530% (0.20 1.0 1.00 0.49 0.36) = 0.553% HB3 ASP- 62 - HD2 LYS+ 112 14.286% * 0.1124% (0.99 1.0 1.00 0.02 0.16) = 0.112% HB3 ASP- 86 - HD2 LYS+ 112 14.286% * 0.0947% (0.84 1.0 1.00 0.02 0.02) = 0.095% HG2 GLU- 29 - HD2 LYS+ 112 14.286% * 0.0779% (0.69 1.0 1.00 0.02 0.02) = 0.078% HG2 GLU- 36 - HD2 LYS+ 112 14.286% * 0.0509% (0.45 1.0 1.00 0.02 0.02) = 0.051% Peak 3222 (0.36, 1.11, 29.98 ppm): 3 chemical-shift based assignments, quality = 0.847, support = 5.63, residual support = 216.0: O HG2 LYS+ 112 - HD3 LYS+ 112 33.333% * 99.7845% (0.85 10.0 5.64 216.47) = 99.784% kept QG1 VAL 42 - HD3 LYS+ 112 33.333% * 0.1103% (0.94 1.0 0.02 0.02) = 0.110% QB ALA 47 - HD3 LYS+ 112 33.333% * 0.1053% (0.89 1.0 0.02 0.02) = 0.105% Peak 3223 (2.45, 1.11, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.275, support = 2.89, residual support = 172.3: O QE LYS+ 112 - HD3 LYS+ 112 14.286% * 79.1898% (0.19 10.0 3.30 216.47) = 79.190% kept HG3 MET 96 - HD3 LYS+ 112 14.286% * 19.5459% (0.65 1.0 1.42 4.66) = 19.546% kept HB3 ASP- 62 - HD3 LYS+ 112 14.286% * 0.3966% (0.94 1.0 0.02 0.16) = 0.397% HB3 ASP- 86 - HD3 LYS+ 112 14.286% * 0.3342% (0.79 1.0 0.02 0.02) = 0.334% HG2 GLU- 29 - HD3 LYS+ 112 14.286% * 0.2749% (0.65 1.0 0.02 0.02) = 0.275% HG2 GLU- 36 - HD3 LYS+ 112 14.286% * 0.1794% (0.42 1.0 0.02 0.02) = 0.179% HB3 PHE 45 - HD3 LYS+ 112 14.286% * 0.0792% (0.19 1.0 0.02 0.36) = 0.079% Peak 3224 (0.36, 2.43, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.746, support = 4.5, residual support = 215.5: O T HG2 LYS+ 112 - QE LYS+ 112 16.667% * 99.5374% (0.75 10.0 10.00 4.52 216.47) = 99.537% kept T HG2 LYS+ 112 - HB3 ASP- 62 16.667% * 0.2037% (0.15 1.0 10.00 0.02 0.16) = 0.204% QG1 VAL 42 - QE LYS+ 112 16.667% * 0.1100% (0.83 1.0 1.00 0.02 0.02) = 0.110% QB ALA 47 - QE LYS+ 112 16.667% * 0.1050% (0.79 1.0 1.00 0.02 0.02) = 0.105% QG1 VAL 42 - HB3 ASP- 62 16.667% * 0.0225% (0.17 1.0 1.00 0.02 0.02) = 0.023% QB ALA 47 - HB3 ASP- 62 16.667% * 0.0215% (0.16 1.0 1.00 0.02 0.02) = 0.021% Peak 3225 (0.77, 2.43, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.57, support = 0.626, residual support = 1.42: HG LEU 31 - QE LYS+ 112 7.143% * 43.5038% (0.77 0.81 0.51) = 43.504% kept QD1 ILE 56 - QE LYS+ 112 7.143% * 21.0142% (0.44 0.69 3.78) = 21.014% kept QD2 LEU 73 - QE LYS+ 112 7.143% * 18.5692% (0.67 0.40 1.98) = 18.569% kept HG LEU 31 - HB3 ASP- 62 7.143% * 5.0223% (0.16 0.46 0.02) = 5.022% kept QG1 VAL 41 - HB3 ASP- 62 7.143% * 3.1165% (0.14 0.31 0.02) = 3.116% kept QD1 ILE 56 - HB3 ASP- 62 7.143% * 3.0310% (0.09 0.48 1.03) = 3.031% kept QG2 VAL 18 - HB3 ASP- 62 7.143% * 1.5976% (0.07 0.33 0.02) = 1.598% kept QG1 VAL 43 - HB3 ASP- 62 7.143% * 1.3205% (0.11 0.17 0.02) = 1.320% kept QG1 VAL 41 - QE LYS+ 112 7.143% * 0.9715% (0.70 0.02 0.02) = 0.971% QG1 VAL 43 - QE LYS+ 112 7.143% * 0.7524% (0.54 0.02 0.02) = 0.752% QG2 VAL 18 - QE LYS+ 112 7.143% * 0.4782% (0.34 0.02 0.02) = 0.478% QG2 THR 46 - QE LYS+ 112 7.143% * 0.3590% (0.26 0.02 0.02) = 0.359% QD2 LEU 73 - HB3 ASP- 62 7.143% * 0.1905% (0.14 0.02 0.02) = 0.191% QG2 THR 46 - HB3 ASP- 62 7.143% * 0.0734% (0.05 0.02 0.02) = 0.073% Peak 3226 (1.06, 2.43, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.773, support = 4.4, residual support = 201.2: O T HG3 LYS+ 112 - QE LYS+ 112 10.000% * 92.3807% (0.81 10.0 10.00 4.58 216.47) = 92.381% kept HG LEU 63 - HB3 ASP- 62 10.000% * 3.8018% (0.15 1.0 1.00 4.33 32.18) = 3.802% kept T QG2 VAL 24 - QE LYS+ 112 10.000% * 3.4811% (0.64 1.0 10.00 0.10 0.02) = 3.481% kept T HG3 LYS+ 112 - HB3 ASP- 62 10.000% * 0.1890% (0.16 1.0 10.00 0.02 0.16) = 0.189% HG LEU 63 - QE LYS+ 112 10.000% * 0.0858% (0.75 1.0 1.00 0.02 0.16) = 0.086% QG2 VAL 108 - QE LYS+ 112 10.000% * 0.0239% (0.21 1.0 1.00 0.02 0.02) = 0.024% QG2 VAL 24 - HB3 ASP- 62 10.000% * 0.0150% (0.13 1.0 1.00 0.02 0.02) = 0.015% HB2 LEU 104 - QE LYS+ 112 10.000% * 0.0148% (0.13 1.0 1.00 0.02 0.02) = 0.015% QG2 VAL 108 - HB3 ASP- 62 10.000% * 0.0049% (0.04 1.0 1.00 0.02 0.02) = 0.005% HB2 LEU 104 - HB3 ASP- 62 10.000% * 0.0030% (0.03 1.0 1.00 0.02 0.38) = 0.003% Peak 3227 (1.14, 2.43, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.518, support = 0.249, residual support = 0.224: T QG2 VAL 107 - QE LYS+ 112 8.333% * 53.1629% (0.51 10.00 0.09 0.02) = 53.163% kept HB3 LEU 31 - QE LYS+ 112 8.333% * 34.2074% (0.51 1.00 0.57 0.51) = 34.207% kept HG2 LYS+ 121 - QE LYS+ 112 8.333% * 7.3964% (0.70 1.00 0.09 0.51) = 7.396% kept QB ALA 20 - QE LYS+ 112 8.333% * 1.9789% (0.83 1.00 0.02 0.02) = 1.979% kept HG13 ILE 119 - QE LYS+ 112 8.333% * 1.2830% (0.54 1.00 0.02 0.02) = 1.283% kept QB ALA 20 - HB3 ASP- 62 8.333% * 0.4049% (0.17 1.00 0.02 0.02) = 0.405% HG13 ILE 103 - QE LYS+ 112 8.333% * 0.3925% (0.17 1.00 0.02 0.02) = 0.392% HG2 LYS+ 121 - HB3 ASP- 62 8.333% * 0.3389% (0.14 1.00 0.02 0.02) = 0.339% HG13 ILE 119 - HB3 ASP- 62 8.333% * 0.2625% (0.11 1.00 0.02 0.02) = 0.263% HB3 LEU 31 - HB3 ASP- 62 8.333% * 0.2461% (0.10 1.00 0.02 0.02) = 0.246% QG2 VAL 107 - HB3 ASP- 62 8.333% * 0.2461% (0.10 1.00 0.02 0.02) = 0.246% HG13 ILE 103 - HB3 ASP- 62 8.333% * 0.0803% (0.03 1.00 0.02 0.02) = 0.080% Not enough support, support cutoff is 0.39 Peak unassigned. Peak 3228 (7.33, 2.43, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.682, support = 1.34, residual support = 1.21: QE PHE 95 - QE LYS+ 112 7.143% * 37.0912% (0.82 1.72 2.78) = 37.091% kept HN THR 23 - QE LYS+ 112 7.143% * 30.2279% (0.81 1.42 0.23) = 30.228% kept HD1 TRP 49 - QE LYS+ 112 7.143% * 11.4424% (0.26 1.69 0.85) = 11.442% kept QD PHE 55 - QE LYS+ 112 7.143% * 6.2431% (0.72 0.33 0.02) = 6.243% kept HN LEU 67 - QE LYS+ 112 7.143% * 4.6935% (0.54 0.33 0.02) = 4.693% kept HE3 TRP 27 - QE LYS+ 112 7.143% * 4.0907% (0.67 0.23 0.13) = 4.091% kept HN THR 23 - HB3 ASP- 62 7.143% * 3.3630% (0.16 0.77 0.02) = 3.363% kept HD2 HIS 22 - QE LYS+ 112 7.143% * 1.2840% (0.17 0.29 0.21) = 1.284% kept QD PHE 55 - HB3 ASP- 62 7.143% * 0.8842% (0.15 0.23 0.02) = 0.884% QE PHE 95 - HB3 ASP- 62 7.143% * 0.5042% (0.17 0.11 0.02) = 0.504% HE3 TRP 27 - HB3 ASP- 62 7.143% * 0.0721% (0.14 0.02 0.02) = 0.072% HN LEU 67 - HB3 ASP- 62 7.143% * 0.0582% (0.11 0.02 0.02) = 0.058% HD1 TRP 49 - HB3 ASP- 62 7.143% * 0.0278% (0.05 0.02 0.02) = 0.028% HD2 HIS 22 - HB3 ASP- 62 7.143% * 0.0178% (0.03 0.02 0.02) = 0.018% Peak 3230 (8.17, 2.68, 39.79 ppm): 5 chemical-shift based assignments, quality = 0.852, support = 2.66, residual support = 14.3: HN GLU- 114 - QB ASP- 113 20.000% * 72.7716% (0.84 3.36 19.43) = 72.772% kept HN GLN 116 - QB ASP- 113 20.000% * 22.7264% (0.98 0.89 0.68) = 22.726% kept HN PHE 60 - QB ASP- 113 20.000% * 3.8543% (0.57 0.26 0.02) = 3.854% kept HN THR 118 - QB ASP- 113 20.000% * 0.4152% (0.80 0.02 0.02) = 0.415% HN LEU 71 - QB ASP- 113 20.000% * 0.2325% (0.45 0.02 0.02) = 0.232% Peak 3231 (8.43, 2.68, 39.79 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.34, residual support = 13.8: O HN ASP- 113 - QB ASP- 113 50.000% * 99.9821% (0.98 10.0 3.34 13.81) = 99.982% kept HN MET 92 - QB ASP- 113 50.000% * 0.0179% (0.18 1.0 0.02 0.02) = 0.018% Peak 3232 (1.74, 4.37, 57.38 ppm): 4 chemical-shift based assignments, quality = 0.511, support = 0.02, residual support = 0.02: T HB3 LYS+ 99 - HA ASP- 113 25.000% * 50.4393% (0.53 10.00 0.02 0.02) = 50.439% kept T QG1 ILE 56 - HA ASP- 113 25.000% * 39.4133% (0.41 10.00 0.02 0.02) = 39.413% kept HB ILE 89 - HA ASP- 113 25.000% * 8.8499% (0.92 1.00 0.02 0.02) = 8.850% kept HB VAL 43 - HA ASP- 113 25.000% * 1.2975% (0.14 1.00 0.02 0.02) = 1.297% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 3233 (8.17, 4.14, 59.59 ppm): 10 chemical-shift based assignments, quality = 0.715, support = 4.88, residual support = 36.4: O HN GLU- 114 - HA GLU- 114 10.000% * 52.4867% (0.84 10.0 4.11 32.50) = 52.487% kept O HN GLN 116 - HA LEU 115 10.000% * 28.3461% (0.45 10.0 6.99 62.57) = 28.346% kept HN GLN 116 - HA GLU- 114 10.000% * 13.5459% (0.98 1.0 4.40 3.37) = 13.546% kept HN GLU- 114 - HA LEU 115 10.000% * 4.1715% (0.38 1.0 3.45 27.40) = 4.171% kept HN THR 118 - HA LEU 115 10.000% * 0.5009% (0.37 1.0 0.43 0.14) = 0.501% HN PHE 60 - HA LEU 115 10.000% * 0.4459% (0.26 1.0 0.54 0.02) = 0.446% HN PHE 60 - HA GLU- 114 10.000% * 0.2645% (0.57 1.0 0.15 0.02) = 0.265% HN THR 118 - HA GLU- 114 10.000% * 0.1974% (0.80 1.0 0.08 0.02) = 0.197% HN LEU 71 - HA GLU- 114 10.000% * 0.0282% (0.45 1.0 0.02 0.02) = 0.028% HN LEU 71 - HA LEU 115 10.000% * 0.0130% (0.21 1.0 0.02 0.02) = 0.013% Peak 3234 (8.40, 4.14, 59.59 ppm): 6 chemical-shift based assignments, quality = 0.731, support = 5.28, residual support = 70.4: O HN LEU 115 - HA GLU- 114 16.667% * 64.8584% (0.90 10.0 4.78 27.40) = 64.858% kept O HN LEU 115 - HA LEU 115 16.667% * 29.8486% (0.41 10.0 6.93 174.33) = 29.849% kept HN ASP- 113 - HA GLU- 114 16.667% * 3.1313% (0.28 1.0 3.11 19.43) = 3.131% kept HN PHE 97 - HA GLU- 114 16.667% * 1.9111% (0.90 1.0 0.59 0.02) = 1.911% kept HN PHE 97 - HA LEU 115 16.667% * 0.2412% (0.41 1.0 0.16 0.33) = 0.241% HN ASP- 113 - HA LEU 115 16.667% * 0.0093% (0.13 1.0 0.02 0.02) = 0.009% Peak 3235 (8.17, 2.00, 29.90 ppm): 5 chemical-shift based assignments, quality = 0.831, support = 4.08, residual support = 26.3: O HN GLU- 114 - QB GLU- 114 20.000% * 79.0269% (0.81 10.0 4.19 32.50) = 79.027% kept HN GLN 116 - QB GLU- 114 20.000% * 18.7482% (0.95 1.0 4.04 3.37) = 18.748% kept HN THR 118 - QB GLU- 114 20.000% * 2.1290% (0.77 1.0 0.56 0.02) = 2.129% kept HN PHE 60 - QB GLU- 114 20.000% * 0.0536% (0.55 1.0 0.02 0.02) = 0.054% HN LEU 71 - QB GLU- 114 20.000% * 0.0424% (0.43 1.0 0.02 0.02) = 0.042% Peak 3236 (8.40, 2.00, 29.90 ppm): 3 chemical-shift based assignments, quality = 0.775, support = 4.55, residual support = 24.6: HN LEU 115 - QB GLU- 114 33.333% * 79.0729% (0.87 5.12 27.40) = 79.073% kept HN ASP- 113 - QB GLU- 114 33.333% * 15.2059% (0.27 3.17 19.43) = 15.206% kept HN PHE 97 - QB GLU- 114 33.333% * 5.7212% (0.87 0.37 0.02) = 5.721% kept Peak 3237 (8.17, 2.31, 37.32 ppm): 5 chemical-shift based assignments, quality = 0.9, support = 3.58, residual support = 17.5: HN GLU- 114 - QG GLU- 114 20.000% * 48.6939% (0.83 3.98 32.50) = 48.694% kept HN GLN 116 - QG GLU- 114 20.000% * 48.3529% (0.98 3.37 3.37) = 48.353% kept HN THR 118 - QG GLU- 114 20.000% * 2.6564% (0.80 0.23 0.02) = 2.656% kept HN PHE 60 - QG GLU- 114 20.000% * 0.1657% (0.56 0.02 0.02) = 0.166% HN LEU 71 - QG GLU- 114 20.000% * 0.1312% (0.45 0.02 0.02) = 0.131% Peak 3238 (8.38, 2.31, 37.32 ppm): 4 chemical-shift based assignments, quality = 0.45, support = 4.53, residual support = 23.6: HN LEU 115 - QG GLU- 114 25.000% * 86.1572% (0.45 5.20 27.40) = 86.157% kept HN ASN 35 - QG GLU- 114 25.000% * 7.8299% (0.52 0.40 0.02) = 7.830% kept HN PHE 97 - QG GLU- 114 25.000% * 5.3144% (0.45 0.32 0.02) = 5.314% kept HN ALA 12 - QG GLU- 114 25.000% * 0.6986% (0.94 0.02 0.02) = 0.699% Peak 3239 (1.10, 2.31, 37.32 ppm): 6 chemical-shift based assignments, quality = 0.793, support = 0.909, residual support = 1.47: QG1 VAL 107 - QG GLU- 114 16.667% * 43.4360% (0.98 1.14 2.26) = 43.436% kept HD3 LYS+ 112 - QG GLU- 114 16.667% * 25.8902% (0.83 0.79 1.44) = 25.890% kept QG1 VAL 24 - QG GLU- 114 16.667% * 12.0128% (0.92 0.33 0.15) = 12.013% kept HG13 ILE 119 - QG GLU- 114 16.667% * 10.2953% (0.22 1.19 0.81) = 10.295% kept HB3 LEU 31 - QG GLU- 114 16.667% * 6.4330% (0.25 0.66 0.22) = 6.433% kept QG2 VAL 24 - QG GLU- 114 16.667% * 1.9328% (0.17 0.28 0.15) = 1.933% kept Peak 3240 (1.14, 2.00, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.609, support = 0.919, residual support = 1.88: T QG2 VAL 107 - QB GLU- 114 16.667% * 79.0145% (0.59 10.00 0.97 2.26) = 79.014% kept HG13 ILE 119 - QB GLU- 114 16.667% * 9.9617% (0.62 1.00 1.14 0.81) = 9.962% kept HB3 LEU 31 - QB GLU- 114 16.667% * 4.3798% (0.59 1.00 0.54 0.22) = 4.380% kept HG2 LYS+ 121 - QB GLU- 114 16.667% * 3.3385% (0.81 1.00 0.30 0.02) = 3.339% kept QB ALA 20 - QB GLU- 114 16.667% * 3.2522% (0.96 1.00 0.24 0.02) = 3.252% kept HG13 ILE 103 - QB GLU- 114 16.667% * 0.0533% (0.19 1.00 0.02 0.02) = 0.053% Peak 3243 (4.12, 1.46, 42.01 ppm): 20 chemical-shift based assignments, quality = 0.771, support = 4.46, residual support = 94.6: O T HA LEU 115 - HB3 LEU 115 5.000% * 50.3533% (0.92 10.0 10.00 6.37 174.33) = 50.353% kept T HA GLU- 114 - HB3 LEU 115 5.000% * 24.4552% (0.45 1.0 10.00 4.12 27.40) = 24.455% kept T HA ARG+ 54 - HB3 LEU 115 5.000% * 23.4925% (0.84 1.0 10.00 1.03 0.64) = 23.493% kept HA ASN 28 - HB3 LEU 115 5.000% * 0.8444% (0.95 1.0 1.00 0.33 0.91) = 0.844% HA ALA 34 - HB3 LEU 115 5.000% * 0.5678% (0.80 1.0 1.00 0.26 2.18) = 0.568% T HA LEU 115 - HB3 LEU 40 5.000% * 0.0591% (0.11 1.0 10.00 0.02 0.02) = 0.059% T HA ARG+ 54 - HB3 LEU 40 5.000% * 0.0535% (0.10 1.0 10.00 0.02 0.02) = 0.053% HA ALA 124 - HB3 LEU 115 5.000% * 0.0396% (0.73 1.0 1.00 0.02 0.02) = 0.040% HA1 GLY 101 - HB3 LEU 115 5.000% * 0.0331% (0.61 1.0 1.00 0.02 0.02) = 0.033% T HA GLU- 114 - HB3 LEU 40 5.000% * 0.0287% (0.05 1.0 10.00 0.02 0.02) = 0.029% HA LYS+ 81 - HB3 LEU 115 5.000% * 0.0168% (0.31 1.0 1.00 0.02 0.15) = 0.017% HA GLU- 36 - HB3 LEU 115 5.000% * 0.0121% (0.22 1.0 1.00 0.02 0.02) = 0.012% T HA THR 26 - HB3 LEU 40 5.000% * 0.0112% (0.02 1.0 10.00 0.02 0.02) = 0.011% HA THR 26 - HB3 LEU 115 5.000% * 0.0096% (0.18 1.0 1.00 0.02 0.02) = 0.010% HA ASN 28 - HB3 LEU 40 5.000% * 0.0061% (0.11 1.0 1.00 0.02 0.02) = 0.006% HA ALA 34 - HB3 LEU 40 5.000% * 0.0051% (0.09 1.0 1.00 0.02 0.21) = 0.005% HA ALA 124 - HB3 LEU 40 5.000% * 0.0046% (0.09 1.0 1.00 0.02 0.02) = 0.005% HA1 GLY 101 - HB3 LEU 40 5.000% * 0.0039% (0.07 1.0 1.00 0.02 0.02) = 0.004% HA LYS+ 81 - HB3 LEU 40 5.000% * 0.0020% (0.04 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 36 - HB3 LEU 40 5.000% * 0.0014% (0.03 1.0 1.00 0.02 0.02) = 0.001% Peak 3244 (0.44, 1.46, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.871, support = 6.23, residual support = 167.1: O T QD1 LEU 115 - HB3 LEU 115 25.000% * 95.8516% (0.87 10.0 10.00 6.47 174.33) = 95.852% kept QG1 VAL 75 - HB3 LEU 115 25.000% * 4.0233% (0.98 1.0 1.00 0.74 0.02) = 4.023% kept T QD1 LEU 115 - HB3 LEU 40 25.000% * 0.1125% (0.10 1.0 10.00 0.02 0.02) = 0.112% QG1 VAL 75 - HB3 LEU 40 25.000% * 0.0127% (0.12 1.0 1.00 0.02 0.02) = 0.013% Peak 3245 (0.57, 1.46, 42.01 ppm): 18 chemical-shift based assignments, quality = 0.484, support = 5.86, residual support = 143.7: O T QD2 LEU 115 - HB3 LEU 115 5.556% * 82.3307% (0.45 10.0 10.00 6.91 174.33) = 82.331% kept QD1 LEU 63 - HB3 LEU 115 5.556% * 5.3936% (0.80 1.0 1.00 0.73 0.02) = 5.394% kept QD1 LEU 73 - HB3 LEU 115 5.556% * 4.7802% (0.80 1.0 1.00 0.65 0.02) = 4.780% kept QD2 LEU 80 - HB3 LEU 115 5.556% * 3.3600% (0.41 1.0 1.00 0.89 0.72) = 3.360% kept QD2 LEU 63 - HB3 LEU 115 5.556% * 2.0483% (0.92 1.0 1.00 0.24 0.02) = 2.048% kept QG2 VAL 41 - HB3 LEU 40 5.556% * 1.6066% (0.04 1.0 1.00 3.97 11.62) = 1.607% kept QD1 LEU 104 - HB3 LEU 115 5.556% * 0.1558% (0.22 1.0 1.00 0.08 0.02) = 0.156% T QD2 LEU 115 - HB3 LEU 40 5.556% * 0.0966% (0.05 1.0 10.00 0.02 0.02) = 0.097% QG2 VAL 41 - HB3 LEU 115 5.556% * 0.0689% (0.38 1.0 1.00 0.02 0.02) = 0.069% QD2 LEU 98 - HB3 LEU 115 5.556% * 0.0409% (0.22 1.0 1.00 0.02 0.02) = 0.041% QD1 LEU 80 - HB3 LEU 115 5.556% * 0.0409% (0.22 1.0 1.00 0.02 0.72) = 0.041% QD2 LEU 63 - HB3 LEU 40 5.556% * 0.0199% (0.11 1.0 1.00 0.02 0.02) = 0.020% QD1 LEU 73 - HB3 LEU 40 5.556% * 0.0173% (0.09 1.0 1.00 0.02 0.02) = 0.017% QD1 LEU 63 - HB3 LEU 40 5.556% * 0.0173% (0.09 1.0 1.00 0.02 0.02) = 0.017% QD2 LEU 80 - HB3 LEU 40 5.556% * 0.0089% (0.05 1.0 1.00 0.02 0.02) = 0.009% QD1 LEU 80 - HB3 LEU 40 5.556% * 0.0048% (0.03 1.0 1.00 0.02 0.02) = 0.005% QD2 LEU 98 - HB3 LEU 40 5.556% * 0.0048% (0.03 1.0 1.00 0.02 6.81) = 0.005% QD1 LEU 104 - HB3 LEU 40 5.556% * 0.0048% (0.03 1.0 1.00 0.02 0.02) = 0.005% Peak 3246 (8.17, 1.46, 42.01 ppm): 10 chemical-shift based assignments, quality = 0.909, support = 5.52, residual support = 46.1: HN GLN 116 - HB3 LEU 115 10.000% * 64.0754% (0.98 7.38 62.57) = 64.075% kept HN GLU- 114 - HB3 LEU 115 10.000% * 21.7798% (0.84 2.94 27.40) = 21.780% kept HN THR 118 - HB3 LEU 115 10.000% * 9.3823% (0.80 1.32 0.14) = 9.382% kept HN PHE 60 - HB3 LEU 115 10.000% * 2.3533% (0.57 0.47 0.02) = 2.353% kept HN LEU 71 - HB3 LEU 115 10.000% * 2.3337% (0.45 0.59 0.02) = 2.334% kept HN GLN 116 - HB3 LEU 40 10.000% * 0.0204% (0.12 0.02 0.02) = 0.020% HN GLU- 114 - HB3 LEU 40 10.000% * 0.0174% (0.10 0.02 0.02) = 0.017% HN THR 118 - HB3 LEU 40 10.000% * 0.0166% (0.09 0.02 0.02) = 0.017% HN PHE 60 - HB3 LEU 40 10.000% * 0.0118% (0.07 0.02 0.02) = 0.012% HN LEU 71 - HB3 LEU 40 10.000% * 0.0093% (0.05 0.02 0.84) = 0.009% Peak 3247 (8.40, 1.46, 42.01 ppm): 6 chemical-shift based assignments, quality = 0.887, support = 6.94, residual support = 165.9: O HN LEU 115 - HB3 LEU 115 16.667% * 95.1714% (0.90 10.0 7.25 174.33) = 95.171% kept HN PHE 97 - HB3 LEU 115 16.667% * 3.3224% (0.90 1.0 0.70 0.33) = 3.322% kept HN ASP- 113 - HB3 LEU 115 16.667% * 1.4803% (0.28 1.0 1.00 0.02) = 1.480% kept HN LEU 115 - HB3 LEU 40 16.667% * 0.0112% (0.11 1.0 0.02 0.02) = 0.011% HN PHE 97 - HB3 LEU 40 16.667% * 0.0112% (0.11 1.0 0.02 2.32) = 0.011% HN ASP- 113 - HB3 LEU 40 16.667% * 0.0035% (0.03 1.0 0.02 0.02) = 0.003% Peak 3248 (3.47, 1.98, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.638, support = 0.688, residual support = 1.08: T HA LYS+ 112 - HB2 LEU 115 25.000% * 83.6305% (0.69 10.00 0.60 1.00) = 83.631% kept HB2 HIS 122 - HB2 LEU 115 25.000% * 11.7554% (0.41 1.00 1.42 2.10) = 11.755% kept HB2 HIS 22 - HB2 LEU 115 25.000% * 3.0535% (0.41 1.00 0.37 0.02) = 3.054% kept HB THR 46 - HB2 LEU 115 25.000% * 1.5606% (0.20 1.00 0.39 0.22) = 1.561% kept Peak 3249 (7.33, 1.98, 42.01 ppm): 7 chemical-shift based assignments, quality = 0.883, support = 1.56, residual support = 3.29: QD PHE 55 - HB2 LEU 115 14.286% * 32.2050% (0.87 2.04 2.43) = 32.205% kept QE PHE 95 - HB2 LEU 115 14.286% * 24.0693% (0.98 1.35 3.81) = 24.069% kept HE3 TRP 27 - HB2 LEU 115 14.286% * 23.2655% (0.80 1.60 6.24) = 23.265% kept HN THR 23 - HB2 LEU 115 14.286% * 18.4729% (0.97 1.05 0.73) = 18.473% kept HD2 HIS 22 - HB2 LEU 115 14.286% * 1.6404% (0.20 0.46 0.02) = 1.640% kept HN LEU 67 - HB2 LEU 115 14.286% * 0.2349% (0.65 0.02 0.02) = 0.235% HD1 TRP 49 - HB2 LEU 115 14.286% * 0.1121% (0.31 0.02 0.02) = 0.112% Peak 3250 (8.18, 1.98, 42.01 ppm): 5 chemical-shift based assignments, quality = 0.74, support = 5.98, residual support = 51.5: HN GLN 116 - HB2 LEU 115 20.000% * 75.2471% (0.80 7.13 62.57) = 75.247% kept HN GLU- 114 - HB2 LEU 115 20.000% * 16.2333% (0.34 3.61 27.40) = 16.233% kept HN THR 118 - HB2 LEU 115 20.000% * 5.7790% (0.98 0.45 0.14) = 5.779% kept HN PHE 60 - HB2 LEU 115 20.000% * 2.6416% (0.98 0.20 0.02) = 2.642% kept HN GLU- 15 - HB2 LEU 115 20.000% * 0.0990% (0.38 0.02 0.02) = 0.099% Peak 3251 (8.40, 1.98, 42.01 ppm): 3 chemical-shift based assignments, quality = 0.872, support = 7.03, residual support = 168.0: O HN LEU 115 - HB2 LEU 115 33.333% * 96.3815% (0.90 10.0 7.23 174.33) = 96.382% kept HN ASP- 113 - HB2 LEU 115 33.333% * 2.8395% (0.28 1.0 1.90 0.02) = 2.840% kept HN PHE 97 - HB2 LEU 115 33.333% * 0.7790% (0.90 1.0 0.16 0.33) = 0.779% Peak 3252 (8.17, 4.12, 59.41 ppm): 15 chemical-shift based assignments, quality = 0.672, support = 5.83, residual support = 49.5: O HN GLN 116 - HA LEU 115 6.667% * 66.5878% (0.82 10.0 6.99 62.57) = 66.588% kept O HN GLU- 114 - HA GLU- 114 6.667% * 15.5250% (0.19 10.0 4.11 32.50) = 15.525% kept HN GLU- 114 - HA LEU 115 6.667% * 9.7992% (0.70 1.0 3.45 27.40) = 9.799% kept HN GLN 116 - HA GLU- 114 6.667% * 4.0067% (0.22 1.0 4.40 3.37) = 4.007% kept HN GLN 116 - HA ARG+ 54 6.667% * 1.5807% (0.46 1.0 0.85 0.02) = 1.581% kept HN THR 118 - HA LEU 115 6.667% * 1.1766% (0.67 1.0 0.43 0.14) = 1.177% kept HN PHE 60 - HA LEU 115 6.667% * 1.0475% (0.47 1.0 0.54 0.02) = 1.048% kept HN PHE 60 - HA GLU- 114 6.667% * 0.0783% (0.13 1.0 0.15 0.02) = 0.078% HN THR 118 - HA GLU- 114 6.667% * 0.0584% (0.18 1.0 0.08 0.02) = 0.058% HN GLU- 114 - HA ARG+ 54 6.667% * 0.0318% (0.39 1.0 0.02 0.02) = 0.032% HN THR 118 - HA ARG+ 54 6.667% * 0.0305% (0.37 1.0 0.02 0.02) = 0.030% HN LEU 71 - HA LEU 115 6.667% * 0.0305% (0.37 1.0 0.02 0.02) = 0.030% HN PHE 60 - HA ARG+ 54 6.667% * 0.0216% (0.27 1.0 0.02 0.02) = 0.022% HN LEU 71 - HA ARG+ 54 6.667% * 0.0171% (0.21 1.0 0.02 0.02) = 0.017% HN LEU 71 - HA GLU- 114 6.667% * 0.0083% (0.10 1.0 0.02 0.02) = 0.008% Peak 3253 (8.40, 4.12, 59.41 ppm): 9 chemical-shift based assignments, quality = 0.615, support = 6.24, residual support = 137.5: O HN LEU 115 - HA LEU 115 11.111% * 75.6116% (0.75 10.0 6.93 174.33) = 75.612% kept O HN LEU 115 - HA GLU- 114 11.111% * 20.6878% (0.20 10.0 4.78 27.40) = 20.688% kept HN LEU 115 - HA ARG+ 54 11.111% * 1.4021% (0.42 1.0 0.66 0.64) = 1.402% kept HN ASP- 113 - HA GLU- 114 11.111% * 0.9988% (0.06 1.0 3.11 19.43) = 0.999% HN PHE 97 - HA LEU 115 11.111% * 0.6111% (0.75 1.0 0.16 0.33) = 0.611% HN PHE 97 - HA GLU- 114 11.111% * 0.6096% (0.20 1.0 0.59 0.02) = 0.610% HN PHE 97 - HA ARG+ 54 11.111% * 0.0424% (0.42 1.0 0.02 0.02) = 0.042% HN ASP- 113 - HA LEU 115 11.111% * 0.0234% (0.23 1.0 0.02 0.02) = 0.023% HN ASP- 113 - HA ARG+ 54 11.111% * 0.0131% (0.13 1.0 0.02 0.02) = 0.013% Peak 3254 (8.40, 1.48, 26.92 ppm): 6 chemical-shift based assignments, quality = 0.737, support = 6.35, residual support = 157.1: HN LEU 115 - HG LEU 115 16.667% * 90.0190% (0.78 6.96 174.33) = 90.019% kept HN PHE 97 - HG LEU 40 16.667% * 5.3242% (0.26 1.21 2.32) = 5.324% kept HN ASP- 113 - HG LEU 115 16.667% * 2.4515% (0.24 0.61 0.02) = 2.452% kept HN PHE 97 - HG LEU 115 16.667% * 2.0902% (0.78 0.16 0.33) = 2.090% kept HN LEU 115 - HG LEU 40 16.667% * 0.0878% (0.26 0.02 0.02) = 0.088% HN ASP- 113 - HG LEU 40 16.667% * 0.0272% (0.08 0.02 0.02) = 0.027% Peak 3255 (6.91, 0.43, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 0.852, residual support = 1.52: HN LYS+ 65 - QD1 LEU 115 100.000% *100.0000% (0.87 0.85 1.52) = 100.000% kept Peak 3256 (7.32, 0.43, 25.13 ppm): 6 chemical-shift based assignments, quality = 0.817, support = 1.85, residual support = 3.46: QD PHE 55 - QD1 LEU 115 16.667% * 38.3304% (0.95 2.32 2.43) = 38.330% kept HE3 TRP 27 - QD1 LEU 115 16.667% * 31.5325% (0.98 1.84 6.24) = 31.532% kept QE PHE 95 - QD1 LEU 115 16.667% * 12.3310% (0.57 1.25 3.81) = 12.331% kept HN THR 23 - QD1 LEU 115 16.667% * 10.3633% (0.53 1.13 0.73) = 10.363% kept HN LYS+ 81 - QD1 LEU 115 16.667% * 7.3737% (0.28 1.52 0.15) = 7.374% kept HN LEU 67 - QD1 LEU 115 16.667% * 0.0691% (0.20 0.02 0.02) = 0.069% Peak 3257 (7.19, 0.43, 25.13 ppm): 4 chemical-shift based assignments, quality = 0.938, support = 2.31, residual support = 10.9: QD PHE 59 - QD1 LEU 115 25.000% * 68.1686% (0.95 2.88 13.41) = 68.169% kept HD1 TRP 27 - QD1 LEU 115 25.000% * 28.4858% (0.95 1.20 6.24) = 28.486% kept HH2 TRP 49 - QD1 LEU 115 25.000% * 2.8621% (0.84 0.14 0.02) = 2.862% kept HE21 GLN 30 - QD1 LEU 115 25.000% * 0.4835% (0.97 0.02 0.30) = 0.483% Peak 3258 (7.03, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.833, support = 1.19, residual support = 3.79: QD PHE 95 - QD2 LEU 115 50.000% * 99.4660% (0.84 1.19 3.81) = 99.466% kept HN ALA 47 - QD2 LEU 115 50.000% * 0.5340% (0.27 0.02 0.02) = 0.534% Peak 3259 (7.25, 0.59, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.806, support = 2.05, residual support = 11.1: QE PHE 59 - QD2 LEU 115 20.000% * 69.3638% (0.89 2.68 13.41) = 69.364% kept HN PHE 59 - QD2 LEU 115 20.000% * 11.2638% (0.93 0.42 13.41) = 11.264% kept HN LYS+ 66 - QD2 LEU 115 20.000% * 10.6885% (0.43 0.85 0.59) = 10.688% kept HN HIS 122 - QD2 LEU 115 20.000% * 8.4733% (0.43 0.67 2.10) = 8.473% kept HH2 TRP 87 - QD2 LEU 115 20.000% * 0.2107% (0.36 0.02 0.02) = 0.211% Peak 3260 (1.01, 4.01, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.594, support = 2.91, residual support = 8.34: T QD1 ILE 119 - HA GLN 116 12.500% * 97.3728% (0.61 10.00 2.97 8.56) = 97.373% kept QG2 VAL 108 - HA GLN 116 12.500% * 1.6618% (0.20 1.00 1.05 0.15) = 1.662% kept HB VAL 75 - HA GLN 116 12.500% * 0.7326% (0.95 1.00 0.10 0.02) = 0.733% QD2 LEU 40 - HA GLN 116 12.500% * 0.0603% (0.38 1.00 0.02 0.02) = 0.060% QD1 LEU 67 - HA GLN 116 12.500% * 0.0548% (0.34 1.00 0.02 0.02) = 0.055% HB2 LEU 104 - HA GLN 116 12.500% * 0.0496% (0.31 1.00 0.02 0.02) = 0.050% QG2 ILE 103 - HA GLN 116 12.500% * 0.0400% (0.25 1.00 0.02 0.02) = 0.040% HG3 LYS+ 74 - HA GLN 116 12.500% * 0.0281% (0.18 1.00 0.02 0.02) = 0.028% Peak 3261 (0.59, 4.01, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.92, support = 3.33, residual support = 29.7: QD2 LEU 115 - HA GLN 116 14.286% * 46.4443% (0.92 5.21 62.57) = 46.444% kept QD1 LEU 73 - HA GLN 116 14.286% * 19.9969% (0.98 2.11 1.27) = 19.997% kept QD1 LEU 63 - HA GLN 116 14.286% * 16.4903% (0.98 1.74 1.59) = 16.490% kept QD2 LEU 80 - HA GLN 116 14.286% * 11.8408% (0.90 1.37 0.85) = 11.841% kept QD2 LEU 63 - HA GLN 116 14.286% * 3.5807% (0.45 0.83 1.59) = 3.581% kept QD1 LEU 104 - HA GLN 116 14.286% * 1.5988% (0.69 0.24 0.02) = 1.599% kept QG1 VAL 83 - HA GLN 116 14.286% * 0.0482% (0.25 0.02 0.02) = 0.048% Peak 3262 (7.93, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.563, support = 2.51, residual support = 8.33: HN ILE 119 - HA GLN 116 20.000% * 97.2493% (0.57 2.59 8.56) = 97.249% kept HN CYS 21 - HA GLN 116 20.000% * 1.2823% (0.97 0.02 0.02) = 1.282% kept HN LYS+ 33 - HA GLN 116 20.000% * 0.7523% (0.57 0.02 0.02) = 0.752% HN ILE 89 - HA GLN 116 20.000% * 0.4532% (0.34 0.02 0.13) = 0.453% HN SER 37 - HA GLN 116 20.000% * 0.2629% (0.20 0.02 0.02) = 0.263% Peak 3263 (8.17, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.95, support = 5.43, residual support = 76.5: O HN GLN 116 - HA GLN 116 20.000% * 85.5850% (0.98 10.0 5.92 89.23) = 85.585% kept HN THR 118 - HA GLN 116 20.000% * 10.8244% (0.80 1.0 3.10 0.73) = 10.824% kept HN PHE 60 - HA GLN 116 20.000% * 1.8704% (0.57 1.0 0.76 0.22) = 1.870% kept HN GLU- 114 - HA GLN 116 20.000% * 1.6811% (0.84 1.0 0.46 3.37) = 1.681% kept HN LEU 71 - HA GLN 116 20.000% * 0.0391% (0.45 1.0 0.02 0.02) = 0.039% Peak 3264 (4.38, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.812, support = 0.481, residual support = 0.21: HA ILE 56 - HB2 GLN 116 11.111% * 37.8994% (0.97 1.00 0.65 0.22) = 37.899% kept HA ASN 35 - HB2 GLN 116 11.111% * 18.9103% (0.95 1.00 0.33 0.02) = 18.910% kept HA LYS+ 99 - HB2 GLN 116 11.111% * 18.0081% (0.84 1.00 0.36 0.02) = 18.008% kept HA ASP- 113 - HB2 GLN 116 11.111% * 17.4648% (0.49 1.00 0.60 0.68) = 17.465% kept T HA PRO 58 - HB2 GLN 116 11.111% * 4.9376% (0.41 10.00 0.02 0.02) = 4.938% kept HA LEU 123 - HB2 GLN 116 11.111% * 1.1984% (1.00 1.00 0.02 0.02) = 1.198% kept HA LEU 40 - HB2 GLN 116 11.111% * 0.6800% (0.57 1.00 0.02 0.02) = 0.680% HA GLU- 15 - HB2 GLN 116 11.111% * 0.4508% (0.38 1.00 0.02 0.02) = 0.451% HA SER 13 - HB2 GLN 116 11.111% * 0.4508% (0.38 1.00 0.02 0.02) = 0.451% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 3265 (0.57, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.636, support = 3.03, residual support = 25.1: QD2 LEU 115 - HB2 GLN 116 11.111% * 38.8564% (0.45 5.66 62.57) = 38.856% kept QD1 LEU 63 - HB2 GLN 116 11.111% * 19.2711% (0.80 1.57 1.59) = 19.271% kept QD1 LEU 73 - HB2 GLN 116 11.111% * 17.8471% (0.80 1.46 1.27) = 17.847% kept QD2 LEU 63 - HB2 GLN 116 11.111% * 13.6932% (0.92 0.97 1.59) = 13.693% kept QD2 LEU 80 - HB2 GLN 116 11.111% * 9.2592% (0.41 1.47 0.85) = 9.259% kept QD1 LEU 104 - HB2 GLN 116 11.111% * 0.8217% (0.22 0.24 0.02) = 0.822% QG2 VAL 41 - HB2 GLN 116 11.111% * 0.1149% (0.38 0.02 0.02) = 0.115% QD1 LEU 80 - HB2 GLN 116 11.111% * 0.0682% (0.22 0.02 0.85) = 0.068% QD2 LEU 98 - HB2 GLN 116 11.111% * 0.0682% (0.22 0.02 0.02) = 0.068% Peak 3266 (0.59, 2.54, 34.75 ppm): 7 chemical-shift based assignments, quality = 0.937, support = 3.61, residual support = 34.8: QD2 LEU 115 - HG2 GLN 116 14.286% * 54.7174% (1.00 5.41 62.57) = 54.717% kept QD1 LEU 63 - HG2 GLN 116 14.286% * 14.7259% (0.84 1.74 1.59) = 14.726% kept QD2 LEU 80 - HG2 GLN 116 14.286% * 13.4863% (1.00 1.34 0.85) = 13.486% kept QD1 LEU 73 - HG2 GLN 116 14.286% * 12.8602% (0.84 1.52 1.27) = 12.860% kept QD1 LEU 104 - HG2 GLN 116 14.286% * 2.1878% (0.90 0.24 0.02) = 2.188% kept QD2 LEU 63 - HG2 GLN 116 14.286% * 1.9317% (0.25 0.77 1.59) = 1.932% kept QG1 VAL 83 - HG2 GLN 116 14.286% * 0.0907% (0.45 0.02 0.02) = 0.091% Peak 3267 (7.40, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.645, support = 4.3, residual support = 88.9: O HE21 GLN 116 - HG2 GLN 116 20.000% * 99.6673% (0.65 10.0 4.31 89.23) = 99.667% kept HE21 GLN 90 - HG2 GLN 116 20.000% * 0.1510% (0.98 1.0 0.02 0.02) = 0.151% HN ALA 57 - HG2 GLN 116 20.000% * 0.1119% (0.73 1.0 0.02 0.02) = 0.112% HN ALA 120 - HG2 GLN 116 20.000% * 0.0428% (0.28 1.0 0.02 0.02) = 0.043% HD21 ASN 35 - HG2 GLN 116 20.000% * 0.0270% (0.18 1.0 0.02 0.02) = 0.027% Peak 3268 (8.18, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.823, support = 4.63, residual support = 68.8: HN GLN 116 - HG2 GLN 116 20.000% * 76.9103% (0.80 5.81 89.23) = 76.910% kept HN THR 118 - HG2 GLN 116 20.000% * 14.3076% (0.98 0.88 0.73) = 14.308% kept HN PHE 60 - HG2 GLN 116 20.000% * 5.9229% (0.98 0.37 0.22) = 5.923% kept HN GLU- 114 - HG2 GLN 116 20.000% * 2.7350% (0.34 0.48 3.37) = 2.735% kept HN GLU- 15 - HG2 GLN 116 20.000% * 0.1241% (0.38 0.02 0.02) = 0.124% Peak 3269 (7.34, 2.37, 29.51 ppm): 8 chemical-shift based assignments, quality = 0.532, support = 0.827, residual support = 0.348: QD PHE 55 - HB2 GLN 116 12.500% * 32.9058% (0.34 1.45 0.80) = 32.906% kept QE PHE 95 - HB2 GLN 116 12.500% * 25.8891% (0.76 0.51 0.02) = 25.889% kept HE3 TRP 27 - HB2 GLN 116 12.500% * 18.0413% (0.28 0.98 0.41) = 18.041% kept HN THR 23 - HB2 GLN 116 12.500% * 12.7921% (0.80 0.24 0.02) = 12.792% kept HD2 HIS 22 - HB2 GLN 116 12.500% * 6.1254% (0.69 0.13 0.02) = 6.125% kept HD21 ASN 35 - HB2 GLN 116 12.500% * 1.8066% (0.28 0.10 0.02) = 1.807% kept HN LEU 67 - HB2 GLN 116 12.500% * 1.3294% (1.00 0.02 0.02) = 1.329% kept HD1 TRP 49 - HB2 GLN 116 12.500% * 1.1104% (0.84 0.02 0.02) = 1.110% kept Peak 3270 (8.17, 2.37, 29.51 ppm): 5 chemical-shift based assignments, quality = 0.958, support = 6.0, residual support = 81.0: O HN GLN 116 - HB2 GLN 116 20.000% * 90.6685% (0.98 10.0 6.44 89.23) = 90.668% kept HN THR 118 - HB2 GLN 116 20.000% * 7.2427% (0.80 1.0 1.96 0.73) = 7.243% kept HN PHE 60 - HB2 GLN 116 20.000% * 1.9701% (0.57 1.0 0.75 0.22) = 1.970% kept HN GLU- 114 - HB2 GLN 116 20.000% * 0.0773% (0.84 1.0 0.02 3.37) = 0.077% HN LEU 71 - HB2 GLN 116 20.000% * 0.0415% (0.45 1.0 0.02 0.02) = 0.041% Peak 3271 (8.67, 2.37, 29.51 ppm): 3 chemical-shift based assignments, quality = 0.975, support = 4.41, residual support = 23.8: HN SER 117 - HB2 GLN 116 33.333% * 99.5151% (0.98 4.43 23.94) = 99.515% kept HN GLY 16 - HB2 GLN 116 33.333% * 0.3829% (0.84 0.02 0.02) = 0.383% HN SER 82 - HB2 GLN 116 33.333% * 0.1021% (0.22 0.02 0.02) = 0.102% Peak 3272 (8.67, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 4.43, residual support = 23.9: O HN SER 117 - HA GLN 116 33.333% * 99.8922% (0.98 10.0 4.44 23.94) = 99.892% kept HN GLY 16 - HA GLN 116 33.333% * 0.0851% (0.84 1.0 0.02 0.02) = 0.085% HN SER 82 - HA GLN 116 33.333% * 0.0227% (0.22 1.0 0.02 0.02) = 0.023% Peak 3273 (1.48, 4.24, 61.69 ppm): 10 chemical-shift based assignments, quality = 0.881, support = 1.36, residual support = 1.95: T QB ALA 120 - HA SER 117 10.000% * 76.7583% (0.92 10.00 1.28 1.99) = 76.758% kept HG LEU 115 - HA SER 117 10.000% * 10.4795% (0.92 1.00 1.75 2.56) = 10.479% kept HB3 LEU 115 - HA SER 117 10.000% * 5.9891% (0.38 1.00 2.47 2.56) = 5.989% kept HB3 LEU 40 - HA SER 117 10.000% * 5.3634% (1.00 1.00 0.83 0.02) = 5.363% kept HD2 LYS+ 121 - HA SER 117 10.000% * 0.8412% (0.18 1.00 0.74 0.02) = 0.841% T QG2 THR 26 - HA SER 117 10.000% * 0.3600% (0.28 10.00 0.02 0.02) = 0.360% HB2 LYS+ 74 - HA SER 117 10.000% * 0.0681% (0.53 1.00 0.02 0.02) = 0.068% HG LEU 67 - HA SER 117 10.000% * 0.0630% (0.49 1.00 0.02 0.02) = 0.063% HG LEU 40 - HA SER 117 10.000% * 0.0486% (0.38 1.00 0.02 0.02) = 0.049% HG2 LYS+ 65 - HA SER 117 10.000% * 0.0288% (0.22 1.00 0.02 0.02) = 0.029% Peak 3274 (7.40, 4.24, 61.69 ppm): 5 chemical-shift based assignments, quality = 0.604, support = 2.35, residual support = 21.1: HE21 GLN 116 - HA SER 117 20.000% * 87.2262% (0.65 2.60 23.94) = 87.226% kept HN ALA 120 - HA SER 117 20.000% * 10.8211% (0.28 0.75 1.99) = 10.821% kept HE21 GLN 90 - HA SER 117 20.000% * 1.0173% (0.98 0.02 0.02) = 1.017% kept HN ALA 57 - HA SER 117 20.000% * 0.7536% (0.73 0.02 0.02) = 0.754% HD21 ASN 35 - HA SER 117 20.000% * 0.1818% (0.18 0.02 0.02) = 0.182% Peak 3275 (8.68, 4.24, 61.69 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 3.46, residual support = 13.8: O HN SER 117 - HA SER 117 33.333% * 99.9049% (0.57 10.0 3.47 13.81) = 99.905% kept HN GLY 16 - HA SER 117 33.333% * 0.0602% (0.34 1.0 0.02 0.02) = 0.060% HN ALA 20 - HA SER 117 33.333% * 0.0349% (0.20 1.0 0.02 0.02) = 0.035% Peak 3278 (7.30, 3.93, 63.04 ppm): 15 chemical-shift based assignments, quality = 0.518, support = 0.163, residual support = 0.0192: HE3 TRP 27 - QB SER 117 6.667% * 25.9708% (0.57 0.19 0.02) = 25.971% kept QD PHE 55 - QB SER 117 6.667% * 25.9445% (0.49 0.22 0.02) = 25.945% kept HN LYS+ 81 - QB SER 117 6.667% * 25.5996% (0.76 0.14 0.02) = 25.600% kept QD PHE 60 - QB SER 117 6.667% * 9.5226% (0.41 0.10 0.02) = 9.523% kept QE PHE 95 - QB SER 117 6.667% * 3.8090% (0.15 0.10 0.02) = 3.809% kept QD PHE 60 - QB SER 48 6.667% * 2.9255% (0.11 0.11 0.02) = 2.925% kept QE PHE 95 - QB SER 48 6.667% * 2.1741% (0.04 0.22 0.02) = 2.174% kept HN LYS+ 81 - QB SER 48 6.667% * 0.9590% (0.20 0.02 0.02) = 0.959% HE3 TRP 27 - QB SER 48 6.667% * 0.7104% (0.15 0.02 0.02) = 0.710% QD PHE 55 - QB SER 48 6.667% * 0.6108% (0.13 0.02 0.02) = 0.611% HN LYS+ 81 - QB SER 85 6.667% * 0.5689% (0.12 0.02 0.02) = 0.569% HE3 TRP 27 - QB SER 85 6.667% * 0.4215% (0.09 0.02 0.02) = 0.421% QD PHE 55 - QB SER 85 6.667% * 0.3624% (0.08 0.02 0.02) = 0.362% QD PHE 60 - QB SER 85 6.667% * 0.3061% (0.06 0.02 0.02) = 0.306% QE PHE 95 - QB SER 85 6.667% * 0.1149% (0.02 0.02 0.02) = 0.115% Not enough support, support cutoff is 0.39 Peak unassigned. Peak 3280 (0.23, 3.88, 68.07 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 2.94, residual support = 29.4: O T QG2 THR 118 - HB THR 118 100.000% *100.0000% (0.98 10.0 10.00 2.94 29.36) = 100.000% kept Peak 3281 (1.10, 3.88, 68.07 ppm): 6 chemical-shift based assignments, quality = 0.695, support = 2.03, residual support = 16.8: HG13 ILE 119 - HB THR 118 16.667% * 29.6879% (0.22 4.77 55.05) = 29.688% kept QG1 VAL 107 - HB THR 118 16.667% * 24.2199% (0.98 0.88 0.71) = 24.220% kept QG1 VAL 24 - HB THR 118 16.667% * 23.2195% (0.92 0.90 0.57) = 23.220% kept HD3 LYS+ 112 - HB THR 118 16.667% * 20.8475% (0.84 0.89 0.53) = 20.848% kept QG2 VAL 24 - HB THR 118 16.667% * 1.8858% (0.18 0.39 0.57) = 1.886% kept HB3 LEU 31 - HB THR 118 16.667% * 0.1393% (0.25 0.02 0.02) = 0.139% Peak 3282 (7.24, 3.88, 68.07 ppm): 4 chemical-shift based assignments, quality = 0.736, support = 1.16, residual support = 6.24: HN PHE 59 - HB THR 118 25.000% * 38.0759% (0.84 1.21 8.11) = 38.076% kept QE PHE 59 - HB THR 118 25.000% * 30.5391% (0.45 1.81 8.11) = 30.539% kept HN HIS 122 - HB THR 118 25.000% * 16.1156% (0.92 0.46 4.16) = 16.116% kept HH2 TRP 87 - HB THR 118 25.000% * 15.2693% (0.87 0.47 0.02) = 15.269% kept Peak 3283 (8.18, 3.88, 68.07 ppm): 5 chemical-shift based assignments, quality = 0.974, support = 2.42, residual support = 27.5: O HN THR 118 - HB THR 118 20.000% * 93.7403% (0.98 10.0 2.54 29.36) = 93.740% kept HN PHE 60 - HB THR 118 20.000% * 3.2518% (0.98 1.0 0.69 0.12) = 3.252% kept HN GLN 116 - HB THR 118 20.000% * 2.9393% (0.80 1.0 0.77 0.73) = 2.939% kept HN GLU- 15 - HB THR 118 20.000% * 0.0359% (0.38 1.0 0.02 0.02) = 0.036% HN GLU- 114 - HB THR 118 20.000% * 0.0326% (0.34 1.0 0.02 0.02) = 0.033% Peak 3284 (0.26, 3.69, 67.42 ppm): 1 chemical-shift based assignment, quality = 0.138, support = 4.03, residual support = 29.4: O T QG2 THR 118 - HA THR 118 100.000% *100.0000% (0.14 10.0 10.00 4.03 29.36) = 100.000% kept Peak 3286 (1.10, 3.69, 67.42 ppm): 6 chemical-shift based assignments, quality = 0.396, support = 4.38, residual support = 36.8: T HG13 ILE 119 - HA THR 118 16.667% * 66.5472% (0.20 10.00 6.20 55.05) = 66.547% kept QG1 VAL 107 - HA THR 118 16.667% * 11.1232% (0.88 1.00 0.76 0.71) = 11.123% kept QG1 VAL 24 - HA THR 118 16.667% * 11.0927% (0.83 1.00 0.80 0.57) = 11.093% kept HD3 LYS+ 112 - HA THR 118 16.667% * 9.8540% (0.75 1.00 0.79 0.53) = 9.854% kept QG2 VAL 24 - HA THR 118 16.667% * 0.9615% (0.16 1.00 0.37 0.57) = 0.961% HB3 LEU 31 - HA THR 118 16.667% * 0.4214% (0.22 1.00 0.11 0.02) = 0.421% Peak 3287 (1.50, 3.69, 67.42 ppm): 10 chemical-shift based assignments, quality = 0.461, support = 1.73, residual support = 2.97: T HB3 LYS+ 121 - HA THR 118 10.000% * 62.9288% (0.22 10.00 1.58 3.05) = 62.929% kept HD2 LYS+ 121 - HA THR 118 10.000% * 34.1895% (0.89 1.00 2.16 3.05) = 34.189% kept QG2 THR 26 - HA THR 118 10.000% * 1.8064% (0.89 1.00 0.11 0.02) = 1.806% kept HG2 LYS+ 65 - HA THR 118 10.000% * 0.3198% (0.90 1.00 0.02 0.02) = 0.320% HB2 LYS+ 74 - HA THR 118 10.000% * 0.2671% (0.75 1.00 0.02 0.02) = 0.267% QD LYS+ 66 - HA THR 118 10.000% * 0.2322% (0.65 1.00 0.02 0.02) = 0.232% HG LEU 104 - HA THR 118 10.000% * 0.0797% (0.22 1.00 0.02 0.02) = 0.080% HB3 LEU 40 - HA THR 118 10.000% * 0.0712% (0.20 1.00 0.02 0.02) = 0.071% HB3 LYS+ 111 - HA THR 118 10.000% * 0.0560% (0.16 1.00 0.02 0.02) = 0.056% HD3 LYS+ 74 - HA THR 118 10.000% * 0.0493% (0.14 1.00 0.02 0.02) = 0.049% Peak 3288 (2.05, 3.69, 67.42 ppm): 12 chemical-shift based assignments, quality = 0.675, support = 5.09, residual support = 52.6: T HB ILE 119 - HA THR 118 8.333% * 95.5035% (0.69 10.00 5.31 55.05) = 95.503% kept HB VAL 108 - HA THR 118 8.333% * 1.7736% (0.85 1.00 0.30 0.02) = 1.774% kept HG3 GLN 30 - HA THR 118 8.333% * 1.3429% (0.40 1.00 0.48 0.60) = 1.343% kept HB2 GLN 30 - HA THR 118 8.333% * 0.5400% (0.69 1.00 0.11 0.60) = 0.540% HB2 GLU- 14 - HA THR 118 8.333% * 0.4192% (0.20 1.00 0.30 0.02) = 0.419% HB2 ARG+ 54 - HA THR 118 8.333% * 0.1225% (0.88 1.00 0.02 0.02) = 0.122% HB2 PRO 93 - HA THR 118 8.333% * 0.1182% (0.85 1.00 0.02 0.02) = 0.118% HB3 GLU- 100 - HA THR 118 8.333% * 0.0858% (0.62 1.00 0.02 0.02) = 0.086% HG2 MET 11 - HA THR 118 8.333% * 0.0312% (0.22 1.00 0.02 0.02) = 0.031% HG3 PRO 52 - HA THR 118 8.333% * 0.0219% (0.16 1.00 0.02 0.02) = 0.022% HG2 PRO 58 - HA THR 118 8.333% * 0.0219% (0.16 1.00 0.02 0.02) = 0.022% HB3 PRO 68 - HA THR 118 8.333% * 0.0193% (0.14 1.00 0.02 0.02) = 0.019% Peak 3289 (2.28, 3.69, 67.42 ppm): 8 chemical-shift based assignments, quality = 0.406, support = 5.83, residual support = 53.0: T HG12 ILE 119 - HA THR 118 12.500% * 96.2664% (0.40 10.00 6.05 55.05) = 96.266% kept QG GLN 90 - HA THR 118 12.500% * 2.5739% (0.72 1.00 0.30 0.02) = 2.574% kept QG GLU- 15 - HA THR 118 12.500% * 0.2128% (0.89 1.00 0.02 0.02) = 0.213% HB2 ASP- 44 - HA THR 118 12.500% * 0.2031% (0.85 1.00 0.02 0.02) = 0.203% QG GLU- 14 - HA THR 118 12.500% * 0.1982% (0.83 1.00 0.02 0.02) = 0.198% HB2 GLU- 29 - HA THR 118 12.500% * 0.1873% (0.14 1.00 0.11 0.02) = 0.187% HB3 PHE 72 - HA THR 118 12.500% * 0.1863% (0.78 1.00 0.02 0.02) = 0.186% QB MET 11 - HA THR 118 12.500% * 0.1719% (0.72 1.00 0.02 0.02) = 0.172% Peak 3290 (3.89, 3.69, 67.42 ppm): 6 chemical-shift based assignments, quality = 0.71, support = 3.79, residual support = 29.1: O T HB THR 118 - HA THR 118 16.667% * 98.9367% (0.72 10.0 10.00 3.84 29.36) = 98.937% kept HA ILE 89 - HA THR 118 16.667% * 0.9257% (0.37 1.0 1.00 0.36 0.40) = 0.926% HB3 SER 37 - HA THR 118 16.667% * 0.0508% (0.37 1.0 1.00 0.02 0.02) = 0.051% HB THR 39 - HA THR 118 16.667% * 0.0344% (0.25 1.0 1.00 0.02 0.02) = 0.034% QB SER 13 - HA THR 118 16.667% * 0.0308% (0.22 1.0 1.00 0.02 0.02) = 0.031% HA PHE 60 - HA THR 118 16.667% * 0.0216% (0.16 1.0 1.00 0.02 0.12) = 0.022% Peak 3291 (7.19, 3.69, 67.42 ppm): 4 chemical-shift based assignments, quality = 0.821, support = 1.31, residual support = 2.99: HH2 TRP 49 - HA THR 118 25.000% * 31.1971% (0.75 1.67 1.04) = 31.197% kept QD PHE 59 - HA THR 118 25.000% * 30.4820% (0.85 1.44 8.11) = 30.482% kept HE21 GLN 30 - HA THR 118 25.000% * 19.2209% (0.87 0.89 0.60) = 19.221% kept HD1 TRP 27 - HA THR 118 25.000% * 19.1001% (0.85 0.90 0.43) = 19.100% kept Peak 3292 (7.48, 3.69, 67.42 ppm): 3 chemical-shift based assignments, quality = 0.415, support = 0.491, residual support = 0.649: HZ2 TRP 49 - HA THR 118 33.333% * 59.3129% (0.44 0.63 1.04) = 59.313% kept HN LEU 123 - HA THR 118 33.333% * 28.4898% (0.47 0.28 0.11) = 28.490% kept HE21 GLN 17 - HA THR 118 33.333% * 12.1972% (0.18 0.32 0.02) = 12.197% kept Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 3293 (7.93, 3.69, 67.42 ppm): 5 chemical-shift based assignments, quality = 0.519, support = 5.66, residual support = 51.4: O HN ILE 119 - HA THR 118 20.000% * 93.3014% (0.51 10.0 6.02 55.05) = 93.301% kept HN CYS 21 - HA THR 118 20.000% * 4.5253% (0.87 1.0 0.57 0.02) = 4.525% kept HN ILE 89 - HA THR 118 20.000% * 2.0474% (0.31 1.0 0.73 0.40) = 2.047% kept HN LYS+ 33 - HA THR 118 20.000% * 0.0933% (0.51 1.0 0.02 0.02) = 0.093% HN SER 37 - HA THR 118 20.000% * 0.0326% (0.18 1.0 0.02 0.02) = 0.033% Peak 3294 (8.20, 3.69, 67.42 ppm): 4 chemical-shift based assignments, quality = 0.5, support = 3.27, residual support = 28.0: O HN THR 118 - HA THR 118 25.000% * 95.3195% (0.51 10.0 3.39 29.36) = 95.319% kept HN GLN 116 - HA THR 118 25.000% * 2.8860% (0.28 1.0 1.11 0.73) = 2.886% kept HN PHE 60 - HA THR 118 25.000% * 1.1133% (0.72 1.0 0.17 0.12) = 1.113% kept HN GLU- 15 - HA THR 118 25.000% * 0.6812% (0.78 1.0 0.09 0.02) = 0.681% Peak 3295 (3.70, 3.88, 68.07 ppm): 7 chemical-shift based assignments, quality = 0.414, support = 3.92, residual support = 34.4: O T HA THR 118 - HB THR 118 14.286% * 72.4255% (0.38 10.0 10.00 3.84 29.36) = 72.426% kept HA ILE 119 - HB THR 118 14.286% * 23.8244% (0.53 1.0 1.00 4.69 55.05) = 23.824% kept HD3 PRO 58 - HB THR 118 14.286% * 3.4327% (0.49 1.0 1.00 0.73 0.02) = 3.433% kept HA VAL 75 - HB THR 118 14.286% * 0.1475% (0.76 1.0 1.00 0.02 0.02) = 0.147% HB2 TRP 49 - HB THR 118 14.286% * 0.0865% (0.45 1.0 1.00 0.02 1.04) = 0.087% HA ALA 84 - HB THR 118 14.286% * 0.0537% (0.28 1.0 1.00 0.02 0.02) = 0.054% HA2 GLY 109 - HB THR 118 14.286% * 0.0298% (0.15 1.0 1.00 0.02 0.02) = 0.030% Peak 3296 (1.11, 0.24, 20.84 ppm): 6 chemical-shift based assignments, quality = 0.645, support = 3.52, residual support = 30.0: HG13 ILE 119 - QG2 THR 118 16.667% * 54.0874% (0.62 5.34 55.05) = 54.087% kept QG1 VAL 107 - QG2 THR 118 16.667% * 18.4652% (0.51 2.21 0.71) = 18.465% kept HD3 LYS+ 112 - QG2 THR 118 16.667% * 12.3540% (0.87 0.87 0.53) = 12.354% kept QG1 VAL 24 - QG2 THR 118 16.667% * 11.9987% (0.80 0.91 0.57) = 11.999% kept HB3 LEU 31 - QG2 THR 118 16.667% * 2.2533% (0.65 0.21 0.02) = 2.253% kept QB ALA 20 - QG2 THR 118 16.667% * 0.8415% (0.20 0.26 0.02) = 0.841% Peak 3297 (1.88, 0.24, 20.84 ppm): 13 chemical-shift based assignments, quality = 0.338, support = 1.22, residual support = 2.71: T HB3 ASP- 105 - QG2 THR 118 7.692% * 67.3762% (0.25 10.00 1.15 3.11) = 67.376% kept QB LYS+ 106 - QG2 THR 118 7.692% * 22.4115% (0.51 1.00 1.88 2.66) = 22.412% kept HB3 PRO 58 - QG2 THR 118 7.692% * 5.6865% (0.62 1.00 0.39 0.02) = 5.687% kept HB3 GLN 30 - QG2 THR 118 7.692% * 2.4922% (0.87 1.00 0.12 0.60) = 2.492% kept HB3 LYS+ 38 - QG2 THR 118 7.692% * 0.4200% (0.89 1.00 0.02 0.02) = 0.420% HB ILE 56 - QG2 THR 118 7.692% * 0.3982% (0.85 1.00 0.02 0.02) = 0.398% HB2 MET 92 - QG2 THR 118 7.692% * 0.3651% (0.78 1.00 0.02 0.02) = 0.365% QB LYS+ 81 - QG2 THR 118 7.692% * 0.2215% (0.47 1.00 0.02 0.02) = 0.221% HB3 GLN 90 - QG2 THR 118 7.692% * 0.1887% (0.40 1.00 0.02 0.02) = 0.189% QB LYS+ 33 - QG2 THR 118 7.692% * 0.1580% (0.34 1.00 0.02 0.02) = 0.158% HG2 ARG+ 54 - QG2 THR 118 7.692% * 0.1050% (0.22 1.00 0.02 0.02) = 0.105% HB ILE 103 - QG2 THR 118 7.692% * 0.0937% (0.20 1.00 0.02 0.02) = 0.094% HG3 PRO 68 - QG2 THR 118 7.692% * 0.0833% (0.18 1.00 0.02 0.02) = 0.083% Peak 3298 (2.25, 0.24, 20.84 ppm): 11 chemical-shift based assignments, quality = 0.606, support = 2.87, residual support = 20.3: T HB2 ASP- 105 - QG2 THR 118 9.091% * 61.7871% (0.51 10.00 1.64 3.11) = 61.787% kept HG12 ILE 119 - QG2 THR 118 9.091% * 33.2949% (0.80 1.00 5.57 55.05) = 33.295% kept HG3 MET 92 - QG2 THR 118 9.091% * 1.5560% (0.83 1.00 0.25 0.02) = 1.556% kept HB2 GLU- 29 - QG2 THR 118 9.091% * 1.3755% (0.88 1.00 0.21 0.02) = 1.375% kept QG GLN 90 - QG2 THR 118 9.091% * 0.9440% (0.51 1.00 0.25 0.02) = 0.944% QG GLU- 14 - QG2 THR 118 9.091% * 0.8081% (0.37 1.00 0.30 0.02) = 0.808% HB3 PHE 72 - QG2 THR 118 9.091% * 0.0649% (0.44 1.00 0.02 0.02) = 0.065% HB2 ASP- 44 - QG2 THR 118 9.091% * 0.0500% (0.34 1.00 0.02 0.02) = 0.050% HB3 ASP- 76 - QG2 THR 118 9.091% * 0.0455% (0.31 1.00 0.02 0.02) = 0.045% QG GLU- 15 - QG2 THR 118 9.091% * 0.0370% (0.25 1.00 0.02 0.02) = 0.037% HG2 GLU- 100 - QG2 THR 118 9.091% * 0.0370% (0.25 1.00 0.02 0.02) = 0.037% Peak 3299 (3.70, 0.24, 20.84 ppm): 7 chemical-shift based assignments, quality = 0.415, support = 4.19, residual support = 44.3: T HA ILE 119 - QG2 THR 118 14.286% * 58.2274% (0.47 1.0 10.00 4.31 55.05) = 58.227% kept O T HA THR 118 - QG2 THR 118 14.286% * 41.5367% (0.34 10.0 10.00 4.03 29.36) = 41.537% kept HA VAL 75 - QG2 THR 118 14.286% * 0.0846% (0.69 1.0 1.00 0.02 0.02) = 0.085% HD3 PRO 58 - QG2 THR 118 14.286% * 0.0539% (0.44 1.0 1.00 0.02 0.02) = 0.054% HB2 TRP 49 - QG2 THR 118 14.286% * 0.0496% (0.40 1.0 1.00 0.02 1.04) = 0.050% HA ALA 84 - QG2 THR 118 14.286% * 0.0308% (0.25 1.0 1.00 0.02 0.02) = 0.031% HA2 GLY 109 - QG2 THR 118 14.286% * 0.0171% (0.14 1.0 1.00 0.02 0.02) = 0.017% Peak 3300 (3.89, 0.24, 20.84 ppm): 6 chemical-shift based assignments, quality = 0.717, support = 2.94, residual support = 29.3: O T HB THR 118 - QG2 THR 118 16.667% * 99.8099% (0.72 10.0 10.00 2.94 29.36) = 99.810% kept HA ILE 89 - QG2 THR 118 16.667% * 0.0512% (0.37 1.0 1.00 0.02 0.40) = 0.051% HB3 SER 37 - QG2 THR 118 16.667% * 0.0512% (0.37 1.0 1.00 0.02 0.02) = 0.051% HB THR 39 - QG2 THR 118 16.667% * 0.0347% (0.25 1.0 1.00 0.02 0.02) = 0.035% QB SER 13 - QG2 THR 118 16.667% * 0.0311% (0.22 1.0 1.00 0.02 0.02) = 0.031% HA PHE 60 - QG2 THR 118 16.667% * 0.0218% (0.16 1.0 1.00 0.02 0.12) = 0.022% Peak 3301 (6.83, 0.24, 20.84 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 0.858, residual support = 4.02: HD2 HIS 122 - QG2 THR 118 25.000% * 96.1528% (0.90 0.89 4.16) = 96.153% kept HE22 GLN 116 - QG2 THR 118 25.000% * 2.1515% (0.89 0.02 0.73) = 2.151% kept HE22 GLN 17 - QG2 THR 118 25.000% * 0.8865% (0.37 0.02 0.02) = 0.886% QD PHE 45 - QG2 THR 118 25.000% * 0.8093% (0.34 0.02 0.02) = 0.809% Peak 3302 (7.19, 0.24, 20.84 ppm): 4 chemical-shift based assignments, quality = 0.841, support = 2.56, residual support = 4.43: QD PHE 59 - QG2 THR 118 25.000% * 50.7372% (0.85 3.78 8.11) = 50.737% kept HE21 GLN 30 - QG2 THR 118 25.000% * 20.2585% (0.87 1.48 0.60) = 20.258% kept HD1 TRP 27 - QG2 THR 118 25.000% * 17.6149% (0.85 1.31 0.43) = 17.615% kept HH2 TRP 49 - QG2 THR 118 25.000% * 11.3894% (0.75 0.96 1.04) = 11.389% kept Peak 3303 (0.25, 3.69, 66.88 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 4.31, residual support = 55.1: T QG2 THR 118 - HA ILE 119 100.000% *100.0000% (0.57 10.00 4.31 55.05) = 100.000% kept Peak 3304 (1.49, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 0.515, support = 3.49, residual support = 21.3: QB ALA 120 - HA ILE 119 12.500% * 54.5850% (0.45 4.50 36.13) = 54.585% kept HD2 LYS+ 121 - HA ILE 119 12.500% * 41.0438% (0.61 2.50 3.77) = 41.044% kept QG2 THR 26 - HA ILE 119 12.500% * 2.7280% (0.76 0.13 0.02) = 2.728% kept HB2 LYS+ 74 - HA ILE 119 12.500% * 0.5223% (0.97 0.02 0.02) = 0.522% HG2 LYS+ 65 - HA ILE 119 12.500% * 0.3717% (0.69 0.02 0.02) = 0.372% HB3 LEU 40 - HA ILE 119 12.500% * 0.3717% (0.69 0.02 0.02) = 0.372% HG LEU 115 - HA ILE 119 12.500% * 0.2426% (0.45 0.02 1.60) = 0.243% QD LYS+ 66 - HA ILE 119 12.500% * 0.1349% (0.25 0.02 0.02) = 0.135% Peak 3305 (7.19, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.936, support = 1.5, residual support = 3.91: QD PHE 59 - HA ILE 119 25.000% * 38.6257% (0.95 2.04 8.76) = 38.626% kept HD1 TRP 27 - HA ILE 119 25.000% * 24.4561% (0.95 1.29 1.10) = 24.456% kept HE21 GLN 30 - HA ILE 119 25.000% * 24.1470% (0.97 1.25 0.88) = 24.147% kept HH2 TRP 49 - HA ILE 119 25.000% * 12.7712% (0.84 0.76 0.38) = 12.771% kept Peak 3306 (7.92, 3.69, 66.88 ppm): 5 chemical-shift based assignments, quality = 0.949, support = 7.08, residual support = 177.5: O HN ILE 119 - HA ILE 119 20.000% * 84.4465% (0.98 10.0 8.10 209.90) = 84.446% kept HN ILE 89 - HA ILE 119 20.000% * 5.8482% (0.84 1.0 1.63 2.83) = 5.848% kept HN CYS 21 - HA ILE 119 20.000% * 5.3224% (0.84 1.0 1.48 0.65) = 5.322% kept HN SER 37 - HA ILE 119 20.000% * 4.3696% (0.65 1.0 1.57 1.56) = 4.370% kept HN LYS+ 33 - HA ILE 119 20.000% * 0.0133% (0.15 1.0 0.02 0.02) = 0.013% Peak 3307 (7.45, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.521, support = 3.71, residual support = 19.5: O HN ALA 120 - HA ILE 119 25.000% * 53.5649% (0.18 10.0 5.95 36.13) = 53.565% kept HN LEU 123 - HA ILE 119 25.000% * 17.4062% (0.80 1.0 1.42 0.56) = 17.406% kept HE21 GLN 17 - HA ILE 119 25.000% * 14.7902% (1.00 1.0 0.97 0.26) = 14.790% kept HN ALA 124 - HA ILE 119 25.000% * 14.2387% (0.98 1.0 0.95 0.15) = 14.239% kept Peak 3308 (4.02, 2.03, 38.31 ppm): 9 chemical-shift based assignments, quality = 0.768, support = 1.09, residual support = 5.92: HA GLN 116 - HB ILE 119 11.111% * 57.7224% (0.84 1.50 8.56) = 57.722% kept HA VAL 70 - HB ILE 119 11.111% * 22.8569% (0.84 0.59 3.21) = 22.857% kept HB2 SER 37 - HB ILE 119 11.111% * 15.2667% (0.56 0.59 1.56) = 15.267% kept HA VAL 18 - HB ILE 119 11.111% * 1.6657% (0.46 0.08 0.02) = 1.666% kept HA1 GLY 16 - HB ILE 119 11.111% * 0.9772% (0.27 0.08 0.02) = 0.977% HA LYS+ 33 - HB ILE 119 11.111% * 0.5791% (0.63 0.02 0.02) = 0.579% HA GLU- 29 - HB ILE 119 11.111% * 0.4515% (0.49 0.02 0.02) = 0.452% HB2 SER 82 - HB ILE 119 11.111% * 0.3575% (0.39 0.02 0.02) = 0.358% HA SER 48 - HB ILE 119 11.111% * 0.1230% (0.13 0.02 0.02) = 0.123% Peak 3309 (7.44, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.521, support = 3.62, residual support = 24.2: HN ALA 120 - HB ILE 119 16.667% * 66.7341% (0.53 4.96 36.13) = 66.734% kept HE21 GLN 17 - HB ILE 119 16.667% * 14.2983% (0.60 0.94 0.26) = 14.298% kept HN LEU 123 - HB ILE 119 16.667% * 9.3507% (0.27 1.37 0.56) = 9.351% kept HN ALA 124 - HB ILE 119 16.667% * 8.5756% (0.69 0.48 0.15) = 8.576% kept HE21 GLN 116 - HB ILE 119 16.667% * 0.9536% (0.22 0.17 8.56) = 0.954% HN ALA 57 - HB ILE 119 16.667% * 0.0877% (0.17 0.02 0.02) = 0.088% Peak 3310 (7.92, 2.03, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.816, support = 6.83, residual support = 171.0: O HN ILE 119 - HB ILE 119 20.000% * 81.3399% (0.85 10.0 7.94 209.90) = 81.340% kept HN SER 37 - HB ILE 119 20.000% * 6.7201% (0.56 1.0 2.50 1.56) = 6.720% kept HN ILE 89 - HB ILE 119 20.000% * 6.2375% (0.72 1.0 1.80 2.83) = 6.237% kept HN CYS 21 - HB ILE 119 20.000% * 5.6897% (0.72 1.0 1.64 0.65) = 5.690% kept HN LYS+ 33 - HB ILE 119 20.000% * 0.0128% (0.13 1.0 0.02 0.02) = 0.013% Peak 3311 (3.97, 0.96, 17.56 ppm): 12 chemical-shift based assignments, quality = 0.528, support = 2.94, residual support = 28.5: HA ALA 120 - QG2 ILE 119 8.333% * 78.2354% (0.57 3.62 36.13) = 78.235% kept HA ALA 88 - QG2 ILE 119 8.333% * 7.9050% (0.53 0.39 0.02) = 7.905% kept HA LYS+ 121 - QG2 ILE 119 8.333% * 7.4265% (0.20 0.98 3.77) = 7.426% kept HA2 GLY 16 - QG2 ILE 119 8.333% * 3.2066% (0.90 0.09 0.02) = 3.207% kept HA LYS+ 65 - QG2 ILE 119 8.333% * 0.7221% (0.95 0.02 0.02) = 0.722% QB SER 85 - QG2 ILE 119 8.333% * 0.6846% (0.90 0.02 0.02) = 0.685% HD2 PRO 52 - QG2 ILE 119 8.333% * 0.5834% (0.76 0.02 0.02) = 0.583% HA GLN 32 - QG2 ILE 119 8.333% * 0.4322% (0.57 0.02 0.02) = 0.432% QB SER 48 - QG2 ILE 119 8.333% * 0.2604% (0.34 0.02 0.02) = 0.260% HA SER 48 - QG2 ILE 119 8.333% * 0.2356% (0.31 0.02 0.02) = 0.236% HB THR 94 - QG2 ILE 119 8.333% * 0.1904% (0.25 0.02 0.02) = 0.190% HA2 GLY 51 - QG2 ILE 119 8.333% * 0.1178% (0.15 0.02 0.02) = 0.118% Peak 3312 (7.44, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 0.597, support = 4.15, residual support = 25.0: HN ALA 120 - QG2 ILE 119 16.667% * 68.9506% (0.61 5.51 36.13) = 68.951% kept HN LEU 123 - QG2 ILE 119 16.667% * 12.2085% (0.31 1.92 0.56) = 12.208% kept HN ALA 124 - QG2 ILE 119 16.667% * 11.4795% (0.80 0.69 0.15) = 11.479% kept HE21 GLN 17 - QG2 ILE 119 16.667% * 7.1767% (0.69 0.51 0.26) = 7.177% kept HE21 GLN 116 - QG2 ILE 119 16.667% * 0.1030% (0.25 0.02 8.56) = 0.103% HN ALA 57 - QG2 ILE 119 16.667% * 0.0817% (0.20 0.02 0.02) = 0.082% Peak 3313 (7.91, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.834, support = 5.29, residual support = 129.9: HN ILE 119 - QG2 ILE 119 25.000% * 61.5115% (0.80 7.53 209.90) = 61.512% kept HN ILE 89 - QG2 ILE 119 25.000% * 19.8712% (0.97 2.02 2.83) = 19.871% kept HN SER 37 - QG2 ILE 119 25.000% * 13.0619% (1.00 1.28 1.56) = 13.062% kept HN CYS 21 - QG2 ILE 119 25.000% * 5.5554% (0.34 1.60 0.65) = 5.555% kept Peak 3314 (0.60, 2.26, 30.83 ppm): 7 chemical-shift based assignments, quality = 0.879, support = 0.923, residual support = 0.944: QD1 LEU 104 - HG12 ILE 119 14.286% * 29.3029% (1.00 1.00 1.00) = 29.303% kept QD2 LEU 115 - HG12 ILE 119 14.286% * 26.5692% (0.90 1.01 1.60) = 26.569% kept QD2 LEU 80 - HG12 ILE 119 14.286% * 20.5803% (0.92 0.76 0.30) = 20.580% kept QG1 VAL 83 - HG12 ILE 119 14.286% * 20.4327% (0.73 0.96 0.59) = 20.433% kept QG2 ILE 89 - HG12 ILE 119 14.286% * 1.5005% (0.15 0.33 2.83) = 1.500% kept QD1 LEU 63 - HG12 ILE 119 14.286% * 1.2836% (0.57 0.08 0.02) = 1.284% kept QD1 LEU 73 - HG12 ILE 119 14.286% * 0.3308% (0.57 0.02 0.02) = 0.331% Peak 3315 (0.60, 1.12, 30.83 ppm): 7 chemical-shift based assignments, quality = 0.884, support = 1.32, residual support = 1.06: QD2 LEU 115 - HG13 ILE 119 14.286% * 39.8136% (0.90 1.92 1.60) = 39.814% kept QD1 LEU 104 - HG13 ILE 119 14.286% * 24.0712% (1.00 1.04 1.00) = 24.071% kept QD2 LEU 80 - HG13 ILE 119 14.286% * 16.9973% (0.92 0.80 0.30) = 16.997% kept QG1 VAL 83 - HG13 ILE 119 14.286% * 16.7295% (0.73 1.00 0.59) = 16.730% kept QG2 ILE 89 - HG13 ILE 119 14.286% * 1.1102% (0.15 0.31 2.83) = 1.110% kept QD1 LEU 63 - HG13 ILE 119 14.286% * 1.0164% (0.57 0.08 0.02) = 1.016% kept QD1 LEU 73 - HG13 ILE 119 14.286% * 0.2619% (0.57 0.02 0.02) = 0.262% Peak 3316 (0.17, 1.12, 30.83 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.75, residual support = 3.21: QG2 VAL 70 - HG13 ILE 119 100.000% *100.0000% (0.69 0.75 3.21) = 100.000% kept Peak 3317 (7.19, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.938, support = 2.1, residual support = 4.67: QD PHE 59 - HG13 ILE 119 25.000% * 48.1481% (0.95 3.07 8.76) = 48.148% kept HD1 TRP 27 - HG13 ILE 119 25.000% * 21.5195% (0.95 1.37 1.10) = 21.520% kept HE21 GLN 30 - HG13 ILE 119 25.000% * 19.8587% (0.97 1.24 0.88) = 19.859% kept HH2 TRP 49 - HG13 ILE 119 25.000% * 10.4737% (0.84 0.76 0.38) = 10.474% kept Peak 3318 (7.91, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.84, support = 5.33, residual support = 141.6: HN ILE 119 - HG13 ILE 119 25.000% * 67.1411% (0.80 7.31 209.90) = 67.141% kept HN ILE 89 - HG13 ILE 119 25.000% * 14.9763% (0.97 1.35 2.83) = 14.976% kept HN SER 37 - HG13 ILE 119 25.000% * 14.7239% (1.00 1.29 1.56) = 14.724% kept HN CYS 21 - HG13 ILE 119 25.000% * 3.1587% (0.34 0.81 0.65) = 3.159% kept Peak 3319 (7.20, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.745, support = 2.51, residual support = 5.15: QD PHE 59 - HG12 ILE 119 25.000% * 54.0518% (0.84 3.39 8.76) = 54.052% kept HD1 TRP 27 - HG12 ILE 119 25.000% * 24.0938% (0.84 1.51 1.10) = 24.094% kept HE21 GLN 30 - HG12 ILE 119 25.000% * 13.8568% (0.49 1.49 0.88) = 13.857% kept HH2 TRP 49 - HG12 ILE 119 25.000% * 7.9975% (0.31 1.36 0.38) = 7.998% kept Peak 3320 (7.91, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.833, support = 5.8, residual support = 144.1: HN ILE 119 - HG12 ILE 119 25.000% * 68.3690% (0.80 7.90 209.90) = 68.369% kept HN SER 37 - HG12 ILE 119 25.000% * 14.0255% (1.00 1.30 1.56) = 14.026% kept HN ILE 89 - HG12 ILE 119 25.000% * 13.7695% (0.97 1.32 2.83) = 13.770% kept HN CYS 21 - HG12 ILE 119 25.000% * 3.8360% (0.34 1.04 0.65) = 3.836% kept Peak 3321 (0.17, 1.02, 16.06 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 1.92, residual support = 3.21: QG2 VAL 70 - QD1 ILE 119 100.000% *100.0000% (0.66 1.92 3.21) = 100.000% kept Peak 3322 (0.61, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.58, support = 1.09, residual support = 0.896: T QD1 LEU 104 - QD1 ILE 119 14.286% * 63.3733% (0.66 10.00 0.99 1.00) = 63.373% kept T QD1 LEU 73 - QD1 ILE 119 14.286% * 12.6255% (0.15 10.00 0.88 0.02) = 12.625% kept QD2 LEU 115 - QD1 ILE 119 14.286% * 9.6133% (0.40 1.00 2.52 1.60) = 9.613% kept QG1 VAL 83 - QD1 ILE 119 14.286% * 7.9626% (0.96 1.00 0.86 0.59) = 7.963% kept QD2 LEU 80 - QD1 ILE 119 14.286% * 3.7356% (0.43 1.00 0.90 0.30) = 3.736% kept QG2 ILE 89 - QD1 ILE 119 14.286% * 1.5788% (0.55 1.00 0.30 2.83) = 1.579% kept T QD1 LEU 63 - QD1 ILE 119 14.286% * 1.1109% (0.15 10.00 0.08 0.02) = 1.111% kept Peak 3323 (4.03, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.541, support = 2.71, residual support = 7.63: T HA GLN 116 - QD1 ILE 119 14.286% * 85.0747% (0.51 10.00 2.97 8.56) = 85.075% kept HB2 SER 37 - QD1 ILE 119 14.286% * 7.6107% (0.96 1.00 0.94 1.56) = 7.611% kept HA VAL 70 - QD1 ILE 119 14.286% * 7.0980% (0.51 1.00 1.67 3.21) = 7.098% kept HA1 GLY 16 - QD1 ILE 119 14.286% * 0.1295% (0.77 1.00 0.02 0.02) = 0.129% HA LYS+ 33 - QD1 ILE 119 14.286% * 0.0403% (0.24 1.00 0.02 0.02) = 0.040% HA GLU- 29 - QD1 ILE 119 14.286% * 0.0249% (0.15 1.00 0.02 0.02) = 0.025% HA VAL 18 - QD1 ILE 119 14.286% * 0.0219% (0.13 1.00 0.02 0.02) = 0.022% Peak 3324 (6.72, 1.02, 16.06 ppm): 2 chemical-shift based assignments, quality = 0.782, support = 1.23, residual support = 3.04: T HZ PHE 72 - QD1 ILE 119 50.000% * 76.4342% (0.96 10.00 1.13 3.04) = 76.434% kept T QD PHE 72 - QD1 ILE 119 50.000% * 23.5658% (0.21 10.00 1.55 3.04) = 23.566% kept Peak 3325 (7.00, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.63, support = 1.21, residual support = 2.6: QE PHE 72 - QD1 ILE 119 33.333% * 85.3533% (0.59 1.40 3.04) = 85.353% kept HN ALA 47 - QD1 ILE 119 33.333% * 13.6682% (0.96 0.14 0.02) = 13.668% kept QD PHE 95 - QD1 ILE 119 33.333% * 0.9785% (0.47 0.02 0.02) = 0.979% Peak 3326 (7.23, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.782, support = 0.405, residual support = 3.25: HH2 TRP 87 - QD1 ILE 119 33.333% * 41.3662% (0.91 0.38 0.33) = 41.366% kept HN HIS 122 - QD1 ILE 119 33.333% * 39.3769% (0.87 0.38 3.63) = 39.377% kept HN PHE 59 - QD1 ILE 119 33.333% * 19.2568% (0.33 0.49 8.76) = 19.257% kept Peak 3327 (7.92, 1.02, 16.06 ppm): 5 chemical-shift based assignments, quality = 0.873, support = 5.23, residual support = 140.3: HN ILE 119 - QD1 ILE 119 20.000% * 66.5449% (0.95 7.03 209.90) = 66.545% kept HN SER 37 - QD1 ILE 119 20.000% * 14.0164% (0.62 2.24 1.56) = 14.016% kept HN ILE 89 - QD1 ILE 119 20.000% * 10.9614% (0.81 1.36 2.83) = 10.961% kept HN CYS 21 - QD1 ILE 119 20.000% * 8.4474% (0.81 1.05 0.65) = 8.447% kept HN LYS+ 33 - QD1 ILE 119 20.000% * 0.0298% (0.15 0.02 0.02) = 0.030% Peak 3328 (0.88, 3.95, 55.35 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 2.82, residual support = 7.5: T QD1 LEU 123 - HA ALA 120 14.286% * 95.3971% (0.45 10.00 2.95 7.86) = 95.397% kept QG1 VAL 70 - HA ALA 120 14.286% * 2.0119% (0.69 1.00 0.28 0.02) = 2.012% kept QD1 LEU 71 - HA ALA 120 14.286% * 1.4898% (0.45 1.00 0.31 0.02) = 1.490% kept HB3 LEU 104 - HA ALA 120 14.286% * 0.6102% (0.18 1.00 0.33 0.02) = 0.610% HB3 LEU 63 - HA ALA 120 14.286% * 0.2086% (0.98 1.00 0.02 0.02) = 0.209% QG1 VAL 18 - HA ALA 120 14.286% * 0.1704% (0.80 1.00 0.02 0.02) = 0.170% QG1 VAL 108 - HA ALA 120 14.286% * 0.1119% (0.53 1.00 0.02 0.02) = 0.112% Peak 3329 (7.45, 3.95, 55.35 ppm): 4 chemical-shift based assignments, quality = 0.633, support = 3.18, residual support = 6.53: O HN ALA 120 - HA ALA 120 25.000% * 36.0033% (0.18 10.0 3.48 10.57) = 36.003% kept HN LEU 123 - HA ALA 120 25.000% * 32.6806% (0.80 1.0 3.97 7.86) = 32.681% kept HN ALA 124 - HA ALA 120 25.000% * 24.2943% (0.98 1.0 2.41 0.66) = 24.294% kept HE21 GLN 17 - HA ALA 120 25.000% * 7.0217% (1.00 1.0 0.68 0.02) = 7.022% kept Peak 3331 (7.49, 3.94, 58.66 ppm): 4 chemical-shift based assignments, quality = 0.447, support = 6.2, residual support = 262.4: O HN LYS+ 121 - HA LYS+ 121 25.000% * 99.7700% (0.45 10.0 6.21 263.05) = 99.770% kept HZ2 TRP 49 - HA LYS+ 121 25.000% * 0.2105% (0.95 1.0 0.02 0.37) = 0.211% HZ2 TRP 49 - HA LYS+ 65 25.000% * 0.0132% (0.06 1.0 0.02 0.02) = 0.013% HN LYS+ 121 - HA LYS+ 65 25.000% * 0.0063% (0.03 1.0 0.02 0.02) = 0.006% Peak 3332 (3.69, 1.66, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.901, support = 2.25, residual support = 2.74: HA ILE 119 - HB2 LYS+ 121 16.667% * 47.2523% (0.97 3.07 3.77) = 47.252% kept HA THR 118 - HB2 LYS+ 121 16.667% * 29.0343% (0.87 2.10 3.05) = 29.034% kept HB2 TRP 49 - HB2 LYS+ 121 16.667% * 12.0293% (0.92 0.82 0.37) = 12.029% kept HA ALA 84 - HB2 LYS+ 121 16.667% * 10.3964% (0.76 0.85 0.28) = 10.396% kept HA VAL 75 - HB2 LYS+ 121 16.667% * 1.1069% (0.28 0.25 0.02) = 1.107% kept HA2 GLY 109 - HB2 LYS+ 121 16.667% * 0.1807% (0.57 0.02 0.02) = 0.181% Peak 3333 (3.69, 1.52, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.732, support = 1.68, residual support = 2.95: T HA THR 118 - HB3 LYS+ 121 16.667% * 77.6522% (0.72 10.00 1.58 3.05) = 77.652% kept HA ILE 119 - HB3 LYS+ 121 16.667% * 14.7389% (0.81 1.00 2.69 3.77) = 14.739% kept HA ALA 84 - HB3 LYS+ 121 16.667% * 3.6053% (0.64 1.00 0.83 0.28) = 3.605% kept HB2 TRP 49 - HB3 LYS+ 121 16.667% * 3.5867% (0.77 1.00 0.69 0.37) = 3.587% kept HA VAL 75 - HB3 LYS+ 121 16.667% * 0.3527% (0.23 1.00 0.22 0.02) = 0.353% HA2 GLY 109 - HB3 LYS+ 121 16.667% * 0.0642% (0.47 1.00 0.02 0.02) = 0.064% Peak 3334 (7.51, 1.52, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 6.51, residual support = 262.9: O HN LYS+ 121 - HB3 LYS+ 121 50.000% * 99.9582% (0.75 10.0 6.52 263.05) = 99.958% kept HZ2 TRP 49 - HB3 LYS+ 121 50.000% * 0.0418% (0.31 1.0 0.02 0.37) = 0.042% Peak 3335 (7.23, 1.52, 32.89 ppm): 3 chemical-shift based assignments, quality = 0.753, support = 4.9, residual support = 37.8: HN HIS 122 - HB3 LYS+ 121 33.333% * 87.4944% (0.75 5.50 43.10) = 87.494% kept HH2 TRP 87 - HB3 LYS+ 121 33.333% * 12.3845% (0.79 0.74 0.43) = 12.384% kept HN PHE 59 - HB3 LYS+ 121 33.333% * 0.1211% (0.28 0.02 0.02) = 0.121% Peak 3336 (7.21, 1.66, 32.89 ppm): 4 chemical-shift based assignments, quality = 0.416, support = 5.62, residual support = 35.3: HN HIS 122 - HB2 LYS+ 121 25.000% * 81.8493% (0.41 6.70 43.10) = 81.849% kept HH2 TRP 87 - HB2 LYS+ 121 25.000% * 12.2549% (0.49 0.85 0.43) = 12.255% kept QD PHE 59 - HB2 LYS+ 121 25.000% * 5.6929% (0.34 0.56 0.02) = 5.693% kept HD1 TRP 27 - HB2 LYS+ 121 25.000% * 0.2028% (0.34 0.02 0.02) = 0.203% Peak 3337 (7.50, 1.66, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.922, support = 6.8, residual support = 262.8: O HN LYS+ 121 - HB2 LYS+ 121 50.000% * 99.9061% (0.92 10.0 6.81 263.05) = 99.906% kept HZ2 TRP 49 - HB2 LYS+ 121 50.000% * 0.0939% (0.87 1.0 0.02 0.37) = 0.094% Peak 3340 (0.94, 3.45, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.367, support = 1.2, residual support = 1.93: QG2 ILE 119 - HB2 HIS 122 20.000% * 33.3145% (0.53 1.09 3.63) = 33.315% kept QD1 LEU 40 - HB2 HIS 122 20.000% * 23.5103% (0.20 2.05 2.17) = 23.510% kept QD1 ILE 103 - HB2 HIS 122 20.000% * 20.6898% (0.34 1.05 0.79) = 20.690% kept QD2 LEU 67 - HB2 HIS 122 20.000% * 11.5741% (0.41 0.49 0.02) = 11.574% kept QD2 LEU 71 - HB2 HIS 122 20.000% * 10.9114% (0.25 0.76 0.45) = 10.911% kept Peak 3341 (0.61, 3.45, 31.73 ppm): 7 chemical-shift based assignments, quality = 0.469, support = 0.837, residual support = 1.72: QD2 LEU 115 - HB2 HIS 122 14.286% * 78.1628% (0.41 1.05 2.10) = 78.163% kept QD1 LEU 104 - HB2 HIS 122 14.286% * 13.4328% (0.69 0.11 0.59) = 13.433% kept QG1 VAL 83 - HB2 HIS 122 14.286% * 3.6132% (1.00 0.02 0.02) = 3.613% kept QG2 ILE 89 - HB2 HIS 122 14.286% * 2.0502% (0.57 0.02 0.02) = 2.050% kept QD2 LEU 80 - HB2 HIS 122 14.286% * 1.6235% (0.45 0.02 0.02) = 1.624% kept QD1 LEU 63 - HB2 HIS 122 14.286% * 0.5587% (0.15 0.02 0.02) = 0.559% QD1 LEU 73 - HB2 HIS 122 14.286% * 0.5587% (0.15 0.02 0.02) = 0.559% Peak 3342 (6.83, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.993, support = 2.75, residual support = 58.6: O HD2 HIS 122 - HB2 HIS 122 25.000% * 96.8243% (1.00 10.0 2.83 60.52) = 96.824% kept HE22 GLN 116 - HB2 HIS 122 25.000% * 2.5232% (1.00 1.0 0.52 0.02) = 2.523% kept QD PHE 45 - HB2 HIS 122 25.000% * 0.6126% (0.38 1.0 0.34 0.02) = 0.613% HE22 GLN 17 - HB2 HIS 122 25.000% * 0.0398% (0.41 1.0 0.02 0.02) = 0.040% Peak 3343 (7.21, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 4.12, residual support = 58.7: O HN HIS 122 - HB2 HIS 122 25.000% * 96.9224% (0.41 10.0 4.25 60.52) = 96.922% kept HH2 TRP 87 - HB2 HIS 122 25.000% * 1.7420% (0.49 1.0 0.30 0.02) = 1.742% kept QD PHE 59 - HB2 HIS 122 25.000% * 1.2551% (0.34 1.0 0.31 0.02) = 1.255% kept HD1 TRP 27 - HB2 HIS 122 25.000% * 0.0804% (0.34 1.0 0.02 0.02) = 0.080% Peak 3344 (6.83, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.993, support = 3.71, residual support = 60.1: O HD2 HIS 122 - HB3 HIS 122 25.000% * 99.2530% (1.00 10.0 3.73 60.52) = 99.253% kept QD PHE 45 - HB3 HIS 122 25.000% * 0.6071% (0.38 1.0 0.33 0.02) = 0.607% HE22 GLN 116 - HB3 HIS 122 25.000% * 0.0990% (1.00 1.0 0.02 0.02) = 0.099% HE22 GLN 17 - HB3 HIS 122 25.000% * 0.0408% (0.41 1.0 0.02 0.02) = 0.041% Peak 3345 (7.23, 2.76, 31.73 ppm): 3 chemical-shift based assignments, quality = 0.898, support = 5.98, residual support = 59.1: O HN HIS 122 - HB3 HIS 122 33.333% * 97.6162% (0.90 10.0 6.11 60.52) = 97.616% kept HH2 TRP 87 - HB3 HIS 122 33.333% * 2.3467% (0.95 1.0 0.46 0.02) = 2.347% kept HN PHE 59 - HB3 HIS 122 33.333% * 0.0371% (0.34 1.0 0.02 0.02) = 0.037% Peak 3346 (0.94, 2.76, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.318, support = 0.74, residual support = 2.14: T QD1 LEU 40 - HB3 HIS 122 20.000% * 50.0538% (0.20 10.00 0.59 2.17) = 50.054% kept QG2 ILE 119 - HB3 HIS 122 20.000% * 25.6991% (0.53 1.00 1.14 3.63) = 25.699% kept QD1 ILE 103 - HB3 HIS 122 20.000% * 12.2306% (0.34 1.00 0.84 0.79) = 12.231% kept QD2 LEU 67 - HB3 HIS 122 20.000% * 7.5465% (0.41 1.00 0.43 0.02) = 7.546% kept QD2 LEU 71 - HB3 HIS 122 20.000% * 4.4699% (0.25 1.00 0.42 0.45) = 4.470% kept Peak 3347 (3.95, 1.85, 26.16 ppm): 10 chemical-shift based assignments, quality = 0.609, support = 1.52, residual support = 3.1: HA ALA 120 - HG LEU 123 10.000% * 31.9459% (0.68 1.00 2.32 7.86) = 31.946% kept QB SER 85 - HG LEU 123 10.000% * 15.4954% (0.62 1.00 1.24 0.95) = 15.495% kept HA2 GLY 16 - HG LEU 123 10.000% * 15.4954% (0.62 1.00 1.24 1.09) = 15.495% kept QB SER 48 - HG LEU 123 10.000% * 14.9311% (0.60 1.00 1.24 0.21) = 14.931% kept HA LYS+ 65 - HG LEU 123 10.000% * 12.7789% (0.57 1.00 1.10 0.67) = 12.779% kept HA LYS+ 121 - HG LEU 123 10.000% * 8.1852% (0.47 1.00 0.86 1.91) = 8.185% kept T HD2 PRO 52 - HG LEU 123 10.000% * 0.6927% (0.17 10.00 0.02 0.02) = 0.693% HB THR 94 - HG LEU 123 10.000% * 0.2123% (0.52 1.00 0.02 0.02) = 0.212% HA2 GLY 51 - HG LEU 123 10.000% * 0.1685% (0.42 1.00 0.02 0.02) = 0.168% QB SER 117 - HG LEU 123 10.000% * 0.0948% (0.23 1.00 0.02 0.02) = 0.095% Peak 3348 (7.48, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.358, support = 4.89, residual support = 165.4: HN LEU 123 - HG LEU 123 33.333% * 89.5425% (0.36 5.38 184.71) = 89.543% kept HZ2 TRP 49 - HG LEU 123 33.333% * 10.3322% (0.33 0.67 0.46) = 10.332% kept HE21 GLN 17 - HG LEU 123 33.333% * 0.1252% (0.14 0.02 0.02) = 0.125% Peak 3349 (3.95, 1.63, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.894, support = 1.44, residual support = 3.19: HA ALA 120 - HB3 LEU 123 10.000% * 32.7346% (0.99 2.16 7.86) = 32.735% kept HA2 GLY 16 - HB3 LEU 123 10.000% * 17.7164% (0.90 1.29 1.09) = 17.716% kept QB SER 85 - HB3 LEU 123 10.000% * 17.0236% (0.90 1.24 0.95) = 17.024% kept HA LYS+ 65 - HB3 LEU 123 10.000% * 14.1334% (0.84 1.11 0.67) = 14.133% kept QB SER 48 - HB3 LEU 123 10.000% * 9.9677% (0.87 0.75 0.21) = 9.968% kept HA LYS+ 121 - HB3 LEU 123 10.000% * 7.8252% (0.69 0.75 1.91) = 7.825% kept HB THR 94 - HB3 LEU 123 10.000% * 0.2335% (0.76 0.02 0.02) = 0.233% HA2 GLY 51 - HB3 LEU 123 10.000% * 0.1853% (0.61 0.02 0.02) = 0.185% QB SER 117 - HB3 LEU 123 10.000% * 0.1042% (0.34 0.02 0.02) = 0.104% HD2 PRO 52 - HB3 LEU 123 10.000% * 0.0762% (0.25 0.02 0.02) = 0.076% Peak 3350 (7.46, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.93, support = 5.26, residual support = 164.5: O HN LEU 123 - HB3 LEU 123 33.333% * 88.3903% (0.98 10.0 5.39 184.71) = 88.390% kept HN ALA 124 - HB3 LEU 123 33.333% * 11.3134% (0.57 1.0 4.43 11.04) = 11.313% kept HE21 GLN 17 - HB3 LEU 123 33.333% * 0.2963% (0.69 1.0 0.10 0.02) = 0.296% Peak 3351 (3.95, 1.68, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.794, support = 1.43, residual support = 1.85: T HA LYS+ 121 - HB2 LEU 123 10.000% * 41.2558% (0.69 10.00 1.53 1.91) = 41.256% kept T HA LYS+ 65 - HB2 LEU 123 10.000% * 36.6827% (0.84 10.00 1.12 0.67) = 36.683% kept HA ALA 120 - HB2 LEU 123 10.000% * 9.0335% (0.99 1.00 2.33 7.86) = 9.033% kept HA2 GLY 16 - HB2 LEU 123 10.000% * 5.8827% (0.90 1.00 1.67 1.09) = 5.883% kept QB SER 85 - HB2 LEU 123 10.000% * 4.3918% (0.90 1.00 1.25 0.95) = 4.392% kept QB SER 48 - HB2 LEU 123 10.000% * 2.5999% (0.87 1.00 0.77 0.21) = 2.600% kept HB THR 94 - HB2 LEU 123 10.000% * 0.0599% (0.76 1.00 0.02 0.02) = 0.060% HA2 GLY 51 - HB2 LEU 123 10.000% * 0.0475% (0.61 1.00 0.02 0.02) = 0.048% QB SER 117 - HB2 LEU 123 10.000% * 0.0267% (0.34 1.00 0.02 0.02) = 0.027% HD2 PRO 52 - HB2 LEU 123 10.000% * 0.0195% (0.25 1.00 0.02 0.02) = 0.020% Peak 3352 (7.46, 1.68, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.935, support = 5.78, residual support = 166.5: O HN LEU 123 - HB2 LEU 123 33.333% * 89.5295% (0.98 10.0 6.00 184.71) = 89.529% kept HN ALA 124 - HB2 LEU 123 33.333% * 10.1713% (0.57 1.0 3.93 11.04) = 10.171% kept HE21 GLN 17 - HB2 LEU 123 33.333% * 0.2992% (0.69 1.0 0.10 0.02) = 0.299% Peak 3353 (3.97, 0.86, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.617, support = 2.5, residual support = 6.0: T HA ALA 120 - QD1 LEU 123 8.333% * 73.0729% (0.57 10.00 2.95 7.86) = 73.073% kept HA2 GLY 16 - QD1 LEU 123 8.333% * 7.3276% (0.90 1.00 1.27 1.09) = 7.328% kept QB SER 85 - QD1 LEU 123 8.333% * 7.0181% (0.90 1.00 1.21 0.95) = 7.018% kept HA LYS+ 65 - QD1 LEU 123 8.333% * 6.3286% (0.95 1.00 1.04 0.67) = 6.329% kept HA LYS+ 121 - QD1 LEU 123 8.333% * 3.1078% (0.20 1.00 2.43 1.91) = 3.108% kept QB SER 48 - QD1 LEU 123 8.333% * 2.4550% (0.34 1.00 1.12 0.21) = 2.455% kept T HA SER 48 - QD1 LEU 123 8.333% * 0.3984% (0.31 10.00 0.02 0.21) = 0.398% HD2 PRO 52 - QD1 LEU 123 8.333% * 0.0986% (0.76 1.00 0.02 0.02) = 0.099% HA GLN 32 - QD1 LEU 123 8.333% * 0.0731% (0.57 1.00 0.02 0.02) = 0.073% HA ALA 88 - QD1 LEU 123 8.333% * 0.0679% (0.53 1.00 0.02 0.02) = 0.068% HB THR 94 - QD1 LEU 123 8.333% * 0.0322% (0.25 1.00 0.02 0.02) = 0.032% HA2 GLY 51 - QD1 LEU 123 8.333% * 0.0199% (0.15 1.00 0.02 0.02) = 0.020% Peak 3354 (7.46, 1.35, 20.20 ppm): 3 chemical-shift based assignments, quality = 0.656, support = 1.88, residual support = 8.42: O HN ALA 124 - QB ALA 124 33.333% * 78.0084% (0.57 10.0 1.66 7.70) = 78.008% kept HN LEU 123 - QB ALA 124 33.333% * 21.8773% (0.98 1.0 2.68 11.04) = 21.877% kept HE21 GLN 17 - QB ALA 124 33.333% * 0.1144% (0.69 1.0 0.02 0.02) = 0.114% Peak 3355 (7.45, 4.11, 54.16 ppm): 8 chemical-shift based assignments, quality = 0.957, support = 1.78, residual support = 8.08: O HN ALA 124 - HA ALA 124 12.500% * 88.0701% (0.98 10.0 1.66 7.70) = 88.070% kept HN LEU 123 - HA ALA 124 12.500% * 11.7651% (0.80 1.0 2.71 11.04) = 11.765% kept HE21 GLN 17 - HA ALA 124 12.500% * 0.1086% (1.00 1.0 0.02 0.02) = 0.109% HN ALA 120 - HA ALA 124 12.500% * 0.0190% (0.18 1.0 0.02 0.66) = 0.019% HE21 GLN 17 - HA ALA 34 12.500% * 0.0126% (0.12 1.0 0.02 0.02) = 0.013% HN ALA 124 - HA ALA 34 12.500% * 0.0123% (0.11 1.0 0.02 0.02) = 0.012% HN LEU 123 - HA ALA 34 12.500% * 0.0101% (0.09 1.0 0.02 0.02) = 0.010% HN ALA 120 - HA ALA 34 12.500% * 0.0022% (0.02 1.0 0.02 0.02) = 0.002% Peak 3356 (7.45, 4.38, 55.67 ppm): 4 chemical-shift based assignments, quality = 0.899, support = 4.71, residual support = 89.1: O HN ALA 124 - HA LEU 123 25.000% * 55.0021% (0.98 10.0 3.86 11.04) = 55.002% kept O HN LEU 123 - HA LEU 123 25.000% * 44.9320% (0.80 10.0 5.76 184.71) = 44.932% kept HE21 GLN 17 - HA LEU 123 25.000% * 0.0561% (1.00 1.0 0.02 0.02) = 0.056% HN ALA 120 - HA LEU 123 25.000% * 0.0098% (0.18 1.0 0.02 7.86) = 0.010% Peak 3357 (9.01, 4.38, 55.67 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.496, residual support = 0.496: HN VAL 41 - HA LEU 123 100.000% *100.0000% (0.57 0.50 0.50) = 100.000% kept Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 3358 (8.63, 4.60, 54.68 ppm): 5 chemical-shift based assignments, quality = 0.69, support = 5.51, residual support = 23.7: O HN ILE 103 - HA LYS+ 102 20.000% * 97.4472% (0.69 10.0 5.64 24.34) = 97.447% kept HN GLN 90 - HA LYS+ 102 20.000% * 2.4169% (0.87 1.0 0.39 0.02) = 2.417% kept HN SER 82 - HA LYS+ 102 20.000% * 0.0974% (0.69 1.0 0.02 0.02) = 0.097% HN GLY 109 - HA LYS+ 102 20.000% * 0.0192% (0.14 1.0 0.02 0.02) = 0.019% HN GLY 16 - HA LYS+ 102 20.000% * 0.0192% (0.14 1.0 0.02 0.02) = 0.019% Peak 3359 (9.88, 4.95, 63.38 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 3.15, residual support = 12.3: O HN PHE 95 - HA THR 94 100.000% *100.0000% (0.73 10.0 3.15 12.34) = 100.000% kept Peak 3360 (8.08, 1.41, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 4.71, residual support = 53.7: O HN LEU 80 - HB2 LEU 80 25.000% * 95.2586% (1.00 10.0 4.90 56.41) = 95.259% kept HN ALA 34 - HB2 LEU 80 25.000% * 4.6246% (0.97 1.0 1.00 0.02) = 4.625% kept HN CYS 53 - HB2 LEU 80 25.000% * 0.0903% (0.95 1.0 0.02 0.02) = 0.090% HN GLN 32 - HB2 LEU 80 25.000% * 0.0265% (0.28 1.0 0.02 0.02) = 0.027% Peak 3361 (8.08, 1.34, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 4.71, residual support = 53.7: O HN LEU 80 - HB3 LEU 80 25.000% * 95.2586% (1.00 10.0 4.90 56.41) = 95.259% kept HN ALA 34 - HB3 LEU 80 25.000% * 4.6246% (0.97 1.0 1.00 0.02) = 4.625% kept HN CYS 53 - HB3 LEU 80 25.000% * 0.0903% (0.95 1.0 0.02 0.02) = 0.090% HN GLN 32 - HB3 LEU 80 25.000% * 0.0265% (0.28 1.0 0.02 0.02) = 0.027% Peak 3362 (4.81, 1.34, 40.36 ppm): 5 chemical-shift based assignments, quality = 0.968, support = 4.74, residual support = 52.4: O HA LEU 80 - HB3 LEU 80 20.000% * 92.5449% (0.98 10.0 5.07 56.41) = 92.545% kept HA THR 23 - HB3 LEU 80 20.000% * 2.8247% (0.90 1.0 0.67 2.42) = 2.825% kept HB THR 23 - HB3 LEU 80 20.000% * 2.6657% (0.90 1.0 0.63 2.42) = 2.666% kept HA ASP- 78 - HB3 LEU 80 20.000% * 1.9036% (0.61 1.0 0.66 3.03) = 1.904% kept HA ASP- 105 - HB3 LEU 80 20.000% * 0.0611% (0.65 1.0 0.02 0.02) = 0.061% Peak 3363 (1.34, 1.34, 40.36 ppm): 1 diagonal assignment: * HB3 LEU 80 - HB3 LEU 80 (1.00) kept Peak 3364 (0.58, 1.34, 40.36 ppm): 9 chemical-shift based assignments, quality = 0.62, support = 2.48, residual support = 35.2: O QD2 LEU 80 - HB3 LEU 80 11.111% * 50.2861% (0.57 10.0 1.00 3.57 56.41) = 50.286% kept T QD1 LEU 63 - HB3 LEU 80 11.111% * 18.5509% (0.92 1.0 10.00 0.45 0.31) = 18.551% kept T QD2 LEU 63 - HB3 LEU 80 11.111% * 13.5571% (0.80 1.0 10.00 0.38 0.31) = 13.557% kept O QD1 LEU 80 - HB3 LEU 80 11.111% * 12.0205% (0.14 10.0 1.00 4.52 56.41) = 12.021% kept T QD1 LEU 73 - HB3 LEU 80 11.111% * 4.2644% (0.92 1.0 10.00 0.10 0.02) = 4.264% kept QD2 LEU 115 - HB3 LEU 80 11.111% * 0.9838% (0.61 1.0 1.00 0.37 0.72) = 0.984% T QD1 LEU 104 - HB3 LEU 80 11.111% * 0.3030% (0.34 1.0 10.00 0.02 0.02) = 0.303% QG2 VAL 41 - HB3 LEU 80 11.111% * 0.0221% (0.25 1.0 1.00 0.02 0.02) = 0.022% QD2 LEU 98 - HB3 LEU 80 11.111% * 0.0120% (0.14 1.0 1.00 0.02 0.02) = 0.012% Peak 3365 (4.81, 1.44, 26.98 ppm): 20 chemical-shift based assignments, quality = 0.622, support = 4.03, residual support = 52.6: O HA LEU 80 - HG LEU 80 5.000% * 93.0080% (0.63 10.0 4.30 56.41) = 93.008% kept HA THR 23 - HG LEU 80 5.000% * 2.8388% (0.58 1.0 0.67 2.42) = 2.839% kept HB THR 23 - HG LEU 80 5.000% * 2.6791% (0.58 1.0 0.63 2.42) = 2.679% kept HA ASP- 78 - HG LEU 80 5.000% * 0.8434% (0.39 1.0 0.29 3.03) = 0.843% HA LEU 80 - HG LEU 40 5.000% * 0.0700% (0.48 1.0 0.02 0.02) = 0.070% HB THR 23 - HG LEU 40 5.000% * 0.0640% (0.44 1.0 0.02 0.02) = 0.064% HA THR 23 - HG LEU 40 5.000% * 0.0640% (0.44 1.0 0.02 0.02) = 0.064% HA ASP- 105 - HG LEU 80 5.000% * 0.0614% (0.42 1.0 0.02 0.02) = 0.061% HA ASP- 105 - HG LEU 40 5.000% * 0.0462% (0.31 1.0 0.02 0.02) = 0.046% HA ASP- 78 - HG LEU 40 5.000% * 0.0433% (0.30 1.0 0.02 0.02) = 0.043% HA LEU 80 - HG LEU 73 5.000% * 0.0369% (0.25 1.0 0.02 0.02) = 0.037% HB THR 23 - HG LEU 73 5.000% * 0.0338% (0.23 1.0 0.02 0.02) = 0.034% HA THR 23 - HG LEU 73 5.000% * 0.0338% (0.23 1.0 0.02 0.02) = 0.034% HA LEU 80 - HG12 ILE 19 5.000% * 0.0317% (0.22 1.0 0.02 0.02) = 0.032% HB THR 23 - HG12 ILE 19 5.000% * 0.0290% (0.20 1.0 0.02 0.02) = 0.029% HA THR 23 - HG12 ILE 19 5.000% * 0.0290% (0.20 1.0 0.02 0.02) = 0.029% HA ASP- 105 - HG LEU 73 5.000% * 0.0244% (0.17 1.0 0.02 0.02) = 0.024% HA ASP- 78 - HG LEU 73 5.000% * 0.0228% (0.16 1.0 0.02 0.02) = 0.023% HA ASP- 105 - HG12 ILE 19 5.000% * 0.0209% (0.14 1.0 0.02 0.02) = 0.021% HA ASP- 78 - HG12 ILE 19 5.000% * 0.0196% (0.13 1.0 0.02 0.02) = 0.020% Peak 3367 (8.96, 1.44, 26.98 ppm): 16 chemical-shift based assignments, quality = 0.256, support = 2.69, residual support = 43.4: HN LEU 73 - HG LEU 73 6.250% * 28.7457% (0.20 5.19 120.55) = 28.746% kept HN VAL 42 - HG LEU 40 6.250% * 20.0401% (0.37 1.91 1.16) = 20.040% kept HN VAL 42 - HG12 ILE 19 6.250% * 9.2227% (0.17 1.94 1.07) = 9.223% kept HN LEU 73 - HG12 ILE 19 6.250% * 8.2410% (0.17 1.74 6.58) = 8.241% kept HN LEU 73 - HG LEU 80 6.250% * 7.5466% (0.49 0.54 0.02) = 7.547% kept HN ILE 19 - HG12 ILE 19 6.250% * 5.5169% (0.03 5.76 138.37) = 5.517% kept HN VAL 42 - HG LEU 80 6.250% * 4.9450% (0.49 0.35 0.02) = 4.945% kept HN LYS+ 106 - HG LEU 73 6.250% * 3.9217% (0.21 0.65 0.39) = 3.922% kept HN LYS+ 106 - HG12 ILE 19 6.250% * 3.8911% (0.18 0.75 0.02) = 3.891% kept HN LYS+ 106 - HG LEU 40 6.250% * 2.7205% (0.41 0.24 0.02) = 2.721% kept HN VAL 42 - HG LEU 73 6.250% * 2.3786% (0.20 0.43 1.66) = 2.379% kept HN ILE 19 - HG LEU 73 6.250% * 2.2166% (0.04 1.98 6.58) = 2.217% kept HN LYS+ 106 - HG LEU 80 6.250% * 0.3049% (0.54 0.02 0.02) = 0.305% HN LEU 73 - HG LEU 40 6.250% * 0.2099% (0.37 0.02 0.02) = 0.210% HN ILE 19 - HG LEU 80 6.250% * 0.0563% (0.10 0.02 0.02) = 0.056% HN ILE 19 - HG LEU 40 6.250% * 0.0424% (0.08 0.02 0.02) = 0.042% Peak 3371 (1.72, 1.72, 37.34 ppm): 1 diagonal assignment: * HB3 LYS+ 99 - HB3 LYS+ 99 (1.00) kept Peak 3372 (4.39, 1.72, 37.34 ppm): 9 chemical-shift based assignments, quality = 0.747, support = 5.23, residual support = 134.9: O T HA LYS+ 99 - HB3 LYS+ 99 11.111% * 92.7092% (0.76 10.0 10.00 5.61 145.41) = 92.709% kept HA LEU 40 - HB3 LYS+ 99 11.111% * 2.5972% (0.65 1.0 1.00 0.66 4.53) = 2.597% kept HA PRO 58 - HB3 LYS+ 99 11.111% * 2.3580% (0.49 1.0 1.00 0.80 0.02) = 2.358% kept T HA ILE 56 - HB3 LYS+ 99 11.111% * 1.1198% (0.92 1.0 10.00 0.02 0.02) = 1.120% kept HA LEU 123 - HB3 LYS+ 99 11.111% * 0.4994% (0.98 1.0 1.00 0.08 0.02) = 0.499% T HA ASP- 113 - HB3 LYS+ 99 11.111% * 0.4987% (0.41 1.0 10.00 0.02 0.02) = 0.499% HA ASN 35 - HB3 LYS+ 99 11.111% * 0.1088% (0.90 1.0 1.00 0.02 0.02) = 0.109% HA GLU- 15 - HB3 LYS+ 99 11.111% * 0.0544% (0.45 1.0 1.00 0.02 0.02) = 0.054% HA SER 13 - HB3 LYS+ 99 11.111% * 0.0544% (0.45 1.0 1.00 0.02 0.02) = 0.054% Peak 3373 (8.35, 1.72, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.307, support = 3.67, residual support = 144.7: O HN LYS+ 99 - HB3 LYS+ 99 20.000% * 99.4797% (0.31 10.0 3.69 145.41) = 99.480% kept HN ASN 35 - HB3 LYS+ 99 20.000% * 0.2692% (0.84 1.0 0.02 0.02) = 0.269% HN ALA 12 - HB3 LYS+ 99 20.000% * 0.1210% (0.38 1.0 0.02 0.02) = 0.121% HE1 HIS 122 - HB3 LYS+ 99 20.000% * 0.0804% (0.25 1.0 0.02 0.02) = 0.080% HN GLU- 14 - HB3 LYS+ 99 20.000% * 0.0497% (0.15 1.0 0.02 0.02) = 0.050% Peak 3375 (0.62, 1.72, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.505, support = 1.37, residual support = 7.24: T QD1 LEU 104 - HB3 LYS+ 99 20.000% * 77.2188% (0.41 10.00 1.71 9.37) = 77.219% kept T QG2 ILE 89 - HB3 LYS+ 99 20.000% * 22.4975% (0.84 10.00 0.24 0.02) = 22.498% kept QG1 VAL 83 - HB3 LYS+ 99 20.000% * 0.1910% (0.87 1.00 0.02 0.02) = 0.191% QD2 LEU 80 - HB3 LYS+ 99 20.000% * 0.0490% (0.22 1.00 0.02 0.02) = 0.049% QD2 LEU 115 - HB3 LYS+ 99 20.000% * 0.0436% (0.20 1.00 0.02 0.02) = 0.044% Peak 3376 (1.00, 1.72, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.756, support = 1.22, residual support = 4.1: T QD2 LEU 40 - HB3 LYS+ 99 16.667% * 89.9525% (0.76 10.00 1.29 4.53) = 89.952% kept QG2 ILE 103 - HB3 LYS+ 99 16.667% * 4.9539% (0.61 1.00 0.90 0.51) = 4.954% kept HB VAL 75 - HB3 LYS+ 99 16.667% * 2.0743% (0.95 1.00 0.24 0.02) = 2.074% kept QD1 LEU 67 - HB3 LYS+ 99 16.667% * 1.6659% (0.73 1.00 0.25 0.02) = 1.666% kept HG3 LYS+ 74 - HB3 LYS+ 99 16.667% * 1.3080% (0.49 1.00 0.29 0.02) = 1.308% kept QD1 ILE 119 - HB3 LYS+ 99 16.667% * 0.0455% (0.25 1.00 0.02 0.02) = 0.045% Peak 3377 (1.32, 1.72, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.961, support = 5.08, residual support = 141.1: O HG2 LYS+ 99 - HB3 LYS+ 99 10.000% * 97.0638% (0.97 10.0 5.23 145.41) = 97.064% kept HG2 LYS+ 38 - HB3 LYS+ 99 10.000% * 1.3282% (1.00 1.0 0.26 0.62) = 1.328% kept QB ALA 88 - HB3 LYS+ 99 10.000% * 1.2679% (0.87 1.0 0.29 0.02) = 1.268% kept HG2 LYS+ 111 - HB3 LYS+ 99 10.000% * 0.0769% (0.76 1.0 0.02 0.02) = 0.077% HB2 LEU 31 - HB3 LYS+ 99 10.000% * 0.0691% (0.69 1.0 0.02 0.02) = 0.069% HB3 LEU 80 - HB3 LYS+ 99 10.000% * 0.0529% (0.53 1.0 0.02 0.02) = 0.053% QG2 THR 77 - HB3 LYS+ 99 10.000% * 0.0490% (0.49 1.0 0.02 0.02) = 0.049% HB2 LEU 63 - HB3 LYS+ 99 10.000% * 0.0413% (0.41 1.0 0.02 0.02) = 0.041% HB3 ASP- 44 - HB3 LYS+ 99 10.000% * 0.0310% (0.31 1.0 0.02 0.02) = 0.031% QB ALA 124 - HB3 LYS+ 99 10.000% * 0.0199% (0.20 1.0 0.02 0.02) = 0.020% Peak 3378 (1.77, 4.38, 58.15 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 6.85, residual support = 145.0: O T HB2 LYS+ 99 - HA LYS+ 99 25.000% * 99.7492% (0.99 10.0 10.00 6.86 145.41) = 99.749% kept QD LYS+ 81 - HA LYS+ 99 25.000% * 0.0986% (0.98 1.0 1.00 0.02 0.02) = 0.099% HB VAL 43 - HA LYS+ 99 25.000% * 0.0952% (0.95 1.0 1.00 0.02 0.02) = 0.095% HB3 GLN 17 - HA LYS+ 99 25.000% * 0.0570% (0.57 1.0 1.00 0.02 0.02) = 0.057% Peak 3379 (1.72, 1.24, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.715, support = 4.95, residual support = 151.6: O HB3 LYS+ 99 - HG3 LYS+ 99 5.556% * 58.3907% (0.99 10.0 1.00 4.91 145.41) = 58.391% kept O T QD LYS+ 99 - HG3 LYS+ 99 5.556% * 20.0954% (0.34 10.0 10.00 5.23 145.41) = 20.095% kept O T HB ILE 89 - HG12 ILE 89 5.556% * 19.9563% (0.34 10.0 10.00 5.17 187.93) = 19.956% kept T QG1 ILE 56 - HG3 LYS+ 99 5.556% * 0.5573% (0.95 1.0 10.00 0.02 0.02) = 0.557% T HB ILE 89 - HG3 LYS+ 99 5.556% * 0.4921% (0.84 1.0 10.00 0.02 0.02) = 0.492% T QD LYS+ 106 - HG3 LYS+ 99 5.556% * 0.1818% (0.31 1.0 10.00 0.02 0.02) = 0.182% T QD LYS+ 99 - HG12 ILE 89 5.556% * 0.0815% (0.14 1.0 10.00 0.02 0.02) = 0.081% T QD LYS+ 106 - HG12 ILE 89 5.556% * 0.0737% (0.13 1.0 10.00 0.02 0.02) = 0.074% T QG1 ILE 56 - HG3 LYS+ 38 5.556% * 0.0582% (0.10 1.0 10.00 0.02 0.02) = 0.058% HB3 LYS+ 99 - HG12 ILE 89 5.556% * 0.0237% (0.40 1.0 1.00 0.02 0.02) = 0.024% QG1 ILE 56 - HG12 ILE 89 5.556% * 0.0226% (0.38 1.0 1.00 0.02 0.02) = 0.023% T QD LYS+ 99 - HG3 LYS+ 38 5.556% * 0.0210% (0.04 1.0 10.00 0.02 0.62) = 0.021% T QD LYS+ 106 - HG3 LYS+ 38 5.556% * 0.0190% (0.03 1.0 10.00 0.02 0.02) = 0.019% HB2 LEU 73 - HG3 LYS+ 99 5.556% * 0.0103% (0.18 1.0 1.00 0.02 0.02) = 0.010% HB3 LYS+ 99 - HG3 LYS+ 38 5.556% * 0.0061% (0.10 1.0 1.00 0.02 0.62) = 0.006% HB ILE 89 - HG3 LYS+ 38 5.556% * 0.0051% (0.09 1.0 1.00 0.02 0.02) = 0.005% HB2 LEU 73 - HG12 ILE 89 5.556% * 0.0042% (0.07 1.0 1.00 0.02 0.02) = 0.004% HB2 LEU 73 - HG3 LYS+ 38 5.556% * 0.0011% (0.02 1.0 1.00 0.02 0.02) = 0.001% Peak 3380 (1.77, 1.24, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.971, support = 6.16, residual support = 142.4: O T HB2 LYS+ 99 - HG3 LYS+ 99 8.333% * 97.9462% (0.99 10.0 10.00 6.29 145.41) = 97.946% kept T HB VAL 43 - HG3 LYS+ 99 8.333% * 0.9348% (0.95 1.0 10.00 0.02 0.02) = 0.935% T HB2 LYS+ 99 - HG12 ILE 89 8.333% * 0.3972% (0.40 1.0 10.00 0.02 0.02) = 0.397% T HB VAL 43 - HG12 ILE 89 8.333% * 0.3791% (0.38 1.0 10.00 0.02 0.02) = 0.379% T HB2 LYS+ 99 - HG3 LYS+ 38 8.333% * 0.1022% (0.10 1.0 10.00 0.02 0.62) = 0.102% QD LYS+ 81 - HG3 LYS+ 99 8.333% * 0.0969% (0.98 1.0 1.00 0.02 0.02) = 0.097% HB3 GLN 17 - HG3 LYS+ 99 8.333% * 0.0559% (0.57 1.0 1.00 0.02 0.02) = 0.056% QD LYS+ 81 - HG12 ILE 89 8.333% * 0.0393% (0.40 1.0 1.00 0.02 0.02) = 0.039% HB3 GLN 17 - HG12 ILE 89 8.333% * 0.0227% (0.23 1.0 1.00 0.02 0.02) = 0.023% QD LYS+ 81 - HG3 LYS+ 38 8.333% * 0.0101% (0.10 1.0 1.00 0.02 0.02) = 0.010% HB VAL 43 - HG3 LYS+ 38 8.333% * 0.0098% (0.10 1.0 1.00 0.02 0.02) = 0.010% HB3 GLN 17 - HG3 LYS+ 38 8.333% * 0.0058% (0.06 1.0 1.00 0.02 0.02) = 0.006% Peak 3381 (4.01, 2.50, 34.75 ppm): 9 chemical-shift based assignments, quality = 0.995, support = 4.55, residual support = 88.8: * O HA GLN 116 - HG3 GLN 116 11.111% * 99.5202% (1.00 10.0 4.58 89.23) = 99.520% kept HA VAL 70 - HG3 GLN 116 11.111% * 0.0995% (1.00 1.0 0.02 0.02) = 0.100% HA LYS+ 33 - HG3 GLN 116 11.111% * 0.0863% (0.87 1.0 0.02 0.02) = 0.086% HA GLU- 29 - HG3 GLN 116 11.111% * 0.0723% (0.73 1.0 0.02 0.02) = 0.072% HA VAL 18 - HG3 GLN 116 11.111% * 0.0684% (0.69 1.0 0.02 0.02) = 0.068% HB2 SER 82 - HG3 GLN 116 11.111% * 0.0604% (0.61 1.0 0.02 0.02) = 0.060% HB2 SER 37 - HG3 GLN 116 11.111% * 0.0484% (0.49 1.0 0.02 0.02) = 0.048% HA SER 48 - HG3 GLN 116 11.111% * 0.0248% (0.25 1.0 0.02 0.02) = 0.025% HA1 GLY 16 - HG3 GLN 116 11.111% * 0.0197% (0.20 1.0 0.02 0.02) = 0.020% Peak 3382 (2.37, 2.50, 34.75 ppm): 6 chemical-shift based assignments, quality = 0.969, support = 4.83, residual support = 85.7: O HB2 GLN 116 - HG3 GLN 116 16.667% * 96.0001% (0.98 10.0 5.02 89.23) = 96.000% kept HB2 GLU- 100 - HG3 GLN 116 16.667% * 2.7711% (1.00 1.0 0.57 0.02) = 2.771% kept HB2 PRO 58 - HG3 GLN 116 16.667% * 0.6508% (0.45 1.0 0.30 0.02) = 0.651% HB3 PHE 97 - HG3 GLN 116 16.667% * 0.4953% (0.90 1.0 0.11 0.02) = 0.495% QG GLU- 79 - HG3 GLN 116 16.667% * 0.0554% (0.57 1.0 0.02 0.02) = 0.055% QG GLN 32 - HG3 GLN 116 16.667% * 0.0272% (0.28 1.0 0.02 0.02) = 0.027% Peak 3383 (0.60, 2.50, 34.75 ppm): 7 chemical-shift based assignments, quality = 0.889, support = 3.39, residual support = 39.2: QD2 LEU 115 - HG3 GLN 116 14.286% * 61.8779% (0.97 4.77 62.57) = 61.878% kept QD2 LEU 80 - HG3 GLN 116 14.286% * 13.4859% (0.98 1.02 0.85) = 13.486% kept QD1 LEU 63 - HG3 GLN 116 14.286% * 12.3163% (0.69 1.33 1.59) = 12.316% kept QD1 LEU 73 - HG3 GLN 116 14.286% * 10.6985% (0.69 1.16 1.27) = 10.698% kept QD2 LEU 63 - HG3 GLN 116 14.286% * 1.1950% (0.15 0.58 1.59) = 1.195% kept QD1 LEU 104 - HG3 GLN 116 14.286% * 0.2635% (0.98 0.02 0.02) = 0.263% QG1 VAL 83 - HG3 GLN 116 14.286% * 0.1630% (0.61 0.02 0.02) = 0.163% Peak 3384 (2.55, 2.50, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.978, support = 4.67, residual support = 87.7: O HG2 GLN 116 - HG3 GLN 116 33.333% * 98.2774% (0.98 10.0 1.00 4.75 89.23) = 98.277% kept HB3 PHE 95 - HG3 GLN 116 33.333% * 1.5242% (0.95 1.0 1.00 0.32 0.02) = 1.524% kept T HG2 GLU- 25 - HG3 GLN 116 33.333% * 0.1984% (0.20 1.0 10.00 0.02 0.02) = 0.198% Peak 3385 (2.50, 2.50, 34.75 ppm): 1 diagonal assignment: * HG3 GLN 116 - HG3 GLN 116 (1.00) kept Peak 3386 (7.40, 2.50, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.681, support = 3.96, residual support = 88.4: O HE21 GLN 116 - HG3 GLN 116 20.000% * 99.0945% (0.69 10.0 4.00 89.23) = 99.095% kept HE21 GLN 90 - HG3 GLN 116 20.000% * 0.7284% (0.97 1.0 0.10 0.02) = 0.728% HN ALA 57 - HG3 GLN 116 20.000% * 0.1102% (0.76 1.0 0.02 0.02) = 0.110% HN ALA 120 - HG3 GLN 116 20.000% * 0.0445% (0.31 1.0 0.02 0.02) = 0.045% HD21 ASN 35 - HG3 GLN 116 20.000% * 0.0223% (0.15 1.0 0.02 0.02) = 0.022% Peak 3387 (8.19, 2.50, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.759, support = 4.72, residual support = 61.0: HN GLN 116 - HG3 GLN 116 20.000% * 68.1790% (0.69 6.46 89.23) = 68.179% kept HN THR 118 - HG3 GLN 116 20.000% * 15.2497% (0.92 1.08 0.73) = 15.250% kept HN PHE 60 - HG3 GLN 116 20.000% * 14.5156% (1.00 0.95 0.22) = 14.516% kept HN GLU- 114 - HG3 GLN 116 20.000% * 1.9061% (0.25 0.50 3.37) = 1.906% kept HN GLU- 15 - HG3 GLN 116 20.000% * 0.1495% (0.49 0.02 0.02) = 0.149% Peak 3388 (1.33, 1.24, 26.01 ppm): 39 chemical-shift based assignments, quality = 0.816, support = 4.58, residual support = 104.4: O T HG2 LYS+ 99 - HG3 LYS+ 99 2.564% * 63.1938% (1.00 10.0 10.00 6.07 145.41) = 63.194% kept T HG2 LYS+ 38 - HG3 LYS+ 99 2.564% * 13.7637% (0.97 1.0 10.00 0.45 0.62) = 13.764% kept T HG2 LYS+ 111 - HG12 ILE 89 2.564% * 8.3703% (0.37 1.0 10.00 0.71 0.52) = 8.370% kept O T HG2 LYS+ 38 - HG3 LYS+ 38 2.564% * 6.3781% (0.10 10.0 10.00 6.70 185.76) = 6.378% kept QB ALA 88 - HG12 ILE 89 2.564% * 3.4766% (0.28 1.0 1.00 3.94 5.06) = 3.477% kept HG LEU 98 - HG3 LYS+ 99 2.564% * 2.1270% (0.25 1.0 1.00 2.69 16.80) = 2.127% kept QB ALA 88 - HG3 LYS+ 99 2.564% * 0.9379% (0.69 1.0 1.00 0.43 0.02) = 0.938% T HG2 LYS+ 99 - HG3 LYS+ 38 2.564% * 0.6755% (0.10 1.0 10.00 0.20 0.62) = 0.675% T HG2 LYS+ 111 - HG3 LYS+ 99 2.564% * 0.5847% (0.92 1.0 10.00 0.02 0.02) = 0.585% QB ALA 88 - HG3 LYS+ 38 2.564% * 0.0773% (0.07 1.0 1.00 0.34 0.02) = 0.077% HB2 LEU 31 - HG3 LYS+ 99 2.564% * 0.0549% (0.87 1.0 1.00 0.02 0.02) = 0.055% HB3 LEU 80 - HG3 LYS+ 99 2.564% * 0.0460% (0.73 1.0 1.00 0.02 0.02) = 0.046% HB2 LEU 63 - HG3 LYS+ 99 2.564% * 0.0384% (0.61 1.0 1.00 0.02 0.02) = 0.038% HB3 ASP- 44 - HG3 LYS+ 99 2.564% * 0.0308% (0.49 1.0 1.00 0.02 0.02) = 0.031% HG2 LYS+ 99 - HG12 ILE 89 2.564% * 0.0256% (0.40 1.0 1.00 0.02 0.02) = 0.026% HG2 LYS+ 38 - HG12 ILE 89 2.564% * 0.0248% (0.39 1.0 1.00 0.02 0.02) = 0.025% HB2 LEU 31 - HG12 ILE 89 2.564% * 0.0223% (0.35 1.0 1.00 0.02 0.02) = 0.022% QB ALA 124 - HG3 LYS+ 99 2.564% * 0.0216% (0.34 1.0 1.00 0.02 0.02) = 0.022% QG2 THR 77 - HG3 LYS+ 99 2.564% * 0.0195% (0.31 1.0 1.00 0.02 0.02) = 0.020% HB3 LEU 80 - HG12 ILE 89 2.564% * 0.0187% (0.29 1.0 1.00 0.02 0.02) = 0.019% HB2 LEU 63 - HG12 ILE 89 2.564% * 0.0156% (0.25 1.0 1.00 0.02 0.02) = 0.016% HB3 ASP- 44 - HG12 ILE 89 2.564% * 0.0125% (0.20 1.0 1.00 0.02 0.11) = 0.013% QB ALA 84 - HG3 LYS+ 99 2.564% * 0.0111% (0.18 1.0 1.00 0.02 0.02) = 0.011% HB3 PRO 93 - HG3 LYS+ 99 2.564% * 0.0098% (0.15 1.0 1.00 0.02 0.02) = 0.010% QB ALA 124 - HG12 ILE 89 2.564% * 0.0088% (0.14 1.0 1.00 0.02 0.02) = 0.009% QG2 THR 77 - HG12 ILE 89 2.564% * 0.0079% (0.13 1.0 1.00 0.02 0.02) = 0.008% HG LEU 98 - HG12 ILE 89 2.564% * 0.0064% (0.10 1.0 1.00 0.02 0.02) = 0.006% HG2 LYS+ 111 - HG3 LYS+ 38 2.564% * 0.0061% (0.10 1.0 1.00 0.02 0.02) = 0.006% HB2 LEU 31 - HG3 LYS+ 38 2.564% * 0.0057% (0.09 1.0 1.00 0.02 0.02) = 0.006% HB3 LEU 80 - HG3 LYS+ 38 2.564% * 0.0048% (0.08 1.0 1.00 0.02 0.02) = 0.005% QB ALA 84 - HG12 ILE 89 2.564% * 0.0045% (0.07 1.0 1.00 0.02 12.88) = 0.004% HB2 LEU 63 - HG3 LYS+ 38 2.564% * 0.0040% (0.06 1.0 1.00 0.02 0.02) = 0.004% HB3 PRO 93 - HG12 ILE 89 2.564% * 0.0040% (0.06 1.0 1.00 0.02 0.02) = 0.004% HB3 ASP- 44 - HG3 LYS+ 38 2.564% * 0.0032% (0.05 1.0 1.00 0.02 0.02) = 0.003% QB ALA 124 - HG3 LYS+ 38 2.564% * 0.0023% (0.04 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 77 - HG3 LYS+ 38 2.564% * 0.0020% (0.03 1.0 1.00 0.02 0.02) = 0.002% HG LEU 98 - HG3 LYS+ 38 2.564% * 0.0016% (0.03 1.0 1.00 0.02 0.02) = 0.002% QB ALA 84 - HG3 LYS+ 38 2.564% * 0.0012% (0.02 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 93 - HG3 LYS+ 38 2.564% * 0.0010% (0.02 1.0 1.00 0.02 0.02) = 0.001% Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 763 with multiple volume contributions : 1467 eliminated by violation filter : 0 Peaks: selected : 2699 without assignment : 88 with assignment : 2611 with unique assignment : 1072 with multiple assignment : 1539 with reference assignment : 1605 with identical reference assignment : 796 with compatible reference assignment : 801 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1006 Atoms with eliminated volume contribution > 2.5: HA HIS 22 3.0 QG2 VAL 41 3.0 QB ALA 84 3.0 Peak 2 (6.75, 6.75, 114.38 ppm): 1 diagonal assignment: * HZ2 TRP 27 - HZ2 TRP 27 (1.00) kept Peak 3 (7.49, 7.49, 115.54 ppm): 1 diagonal assignment: * HZ2 TRP 49 - HZ2 TRP 49 (1.00) kept Peak 4 (7.61, 7.61, 114.70 ppm): 2 diagonal assignments: * HZ2 TRP 87 - HZ2 TRP 87 (1.00) kept HN ILE 56 - HN ILE 56 (0.01) kept Peak 5 (7.18, 7.18, 125.21 ppm): 1 diagonal assignment: * HH2 TRP 49 - HH2 TRP 49 (1.00) kept Peak 6 (7.23, 7.23, 124.80 ppm): 1 diagonal assignment: * HH2 TRP 87 - HH2 TRP 87 (1.00) kept Peak 7 (7.71, 7.71, 120.66 ppm): 1 diagonal assignment: * HE3 TRP 87 - HE3 TRP 87 (1.00) kept Peak 8 (6.38, 6.38, 129.17 ppm): 1 diagonal assignment: * HZ PHE 45 - HZ PHE 45 (1.00) kept Peak 9 (6.69, 6.69, 132.41 ppm): 1 diagonal assignment: * QD PHE 72 - QD PHE 72 (1.00) kept Peak 10 (6.68, 6.68, 130.18 ppm): 1 diagonal assignment: * QE PHE 45 - QE PHE 45 (1.00) kept Peak 11 (6.71, 6.71, 127.90 ppm): 1 diagonal assignment: * HZ PHE 72 - HZ PHE 72 (1.00) kept Peak 12 (6.88, 6.88, 128.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (7.26, 7.26, 128.86 ppm): 1 diagonal assignment: * QE PHE 59 - QE PHE 59 (1.00) kept Peak 14 (7.75, 7.75, 128.42 ppm): 1 diagonal assignment: * HD1 TRP 87 - HD1 TRP 87 (1.00) kept Peak 15 (7.19, 7.19, 127.61 ppm): 1 diagonal assignment: * HD1 TRP 27 - HD1 TRP 27 (1.00) kept Peak 16 (7.35, 7.35, 128.88 ppm): 1 diagonal assignment: * HD1 TRP 49 - HD1 TRP 49 (1.00) kept Peak 17 (7.63, 7.63, 131.92 ppm): 1 diagonal assignment: * QE PHE 60 - QE PHE 60 (1.00) kept Peak 18 (7.02, 7.02, 132.19 ppm): 1 diagonal assignment: * QD PHE 95 - QD PHE 95 (1.00) kept Peak 19 (6.86, 6.86, 131.77 ppm): 1 diagonal assignment: * QD PHE 45 - QD PHE 45 (1.00) kept Peak 20 (6.85, 6.85, 130.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (6.99, 6.99, 130.46 ppm): 1 diagonal assignment: * QE PHE 72 - QE PHE 72 (1.00) kept Peak 22 (8.33, 8.33, 138.33 ppm): 1 diagonal assignment: * HE1 HIS 122 - HE1 HIS 122 (1.00) kept Peak 23 (8.58, 8.58, 136.90 ppm): 1 diagonal assignment: * HE1 HIS 22 - HE1 HIS 22 (1.00) kept Peak 24 (6.83, 6.83, 120.22 ppm): 1 diagonal assignment: * HD2 HIS 122 - HD2 HIS 122 (1.00) kept Peak 25 (7.11, 7.11, 121.95 ppm): 1 diagonal assignment: * HE3 TRP 49 - HE3 TRP 49 (1.00) kept Peak 26 (7.36, 7.36, 120.68 ppm): 1 diagonal assignment: * HD2 HIS 22 - HD2 HIS 22 (1.00) kept Peak 27 (7.12, 7.12, 119.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (7.17, 7.17, 120.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 29 (7.31, 7.32, 120.14 ppm): 1 diagonal assignment: * HE3 TRP 27 - HE3 TRP 27 (0.76) kept Peak 30 (7.13, 7.13, 131.79 ppm): 1 diagonal assignment: * QD PHE 97 - QD PHE 97 (1.00) kept Peak 31 (7.32, 7.32, 132.31 ppm): 1 diagonal assignment: * QD PHE 55 - QD PHE 55 (1.00) kept Peak 32 (7.29, 7.29, 132.36 ppm): 1 diagonal assignment: * QD PHE 60 - QD PHE 60 (1.00) kept Peak 33 (7.33, 7.33, 130.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (7.39, 7.39, 131.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 35 (7.38, 7.41, 131.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (6.31, 6.31, 122.21 ppm): 1 diagonal assignment: * HH2 TRP 27 - HH2 TRP 27 (1.00) kept Peak 37 (3.92, 7.29, 132.36 ppm): 7 chemical-shift based assignments, quality = 0.851, support = 3.5, residual support = 60.1: T HA PHE 60 - QD PHE 60 14.286% * 91.3479% (0.87 10.00 3.81 65.74) = 91.348% kept T QB SER 117 - QD PHE 60 14.286% * 4.5340% (0.90 10.00 0.10 0.02) = 4.534% kept T QB SER 48 - QD PHE 60 14.286% * 2.2414% (0.38 10.00 0.11 0.02) = 2.241% kept HA LYS+ 121 - QD PHE 60 14.286% * 1.6240% (0.57 1.00 0.54 0.64) = 1.624% kept HA ALA 120 - QD PHE 60 14.286% * 0.1333% (0.20 1.00 0.13 0.02) = 0.133% HA2 GLY 51 - QD PHE 60 14.286% * 0.0681% (0.65 1.00 0.02 0.02) = 0.068% HB THR 94 - QD PHE 60 14.286% * 0.0513% (0.49 1.00 0.02 0.02) = 0.051% Peak 38 (7.19, 7.19, 131.79 ppm): 1 diagonal assignment: * QD PHE 59 - QD PHE 59 (1.00) kept Peak 40 (6.35, 6.35, 121.95 ppm): 1 diagonal assignment: * HZ3 TRP 27 - HZ3 TRP 27 (1.00) kept Peak 43 (7.13, 7.13, 121.44 ppm): 1 diagonal assignment: * HZ3 TRP 87 - HZ3 TRP 87 (1.00) kept Peak 44 (7.70, 7.13, 121.44 ppm): 6 chemical-shift based assignments, quality = 0.666, support = 1.28, residual support = 63.5: O HE3 TRP 87 - HZ3 TRP 87 16.667% * 81.1694% (0.69 10.0 1.05 64.71) = 81.169% kept HN TRP 87 - HZ3 TRP 87 16.667% * 16.9062% (0.61 1.0 2.48 64.71) = 16.906% kept HN ALA 61 - HZ3 TRP 87 16.667% * 1.5554% (0.38 1.0 0.37 0.38) = 1.555% kept HN GLN 17 - HZ3 TRP 87 16.667% * 0.1720% (0.76 1.0 0.02 0.02) = 0.172% HD21 ASN 69 - HZ3 TRP 87 16.667% * 0.1275% (0.57 1.0 0.02 0.02) = 0.127% HN ALA 91 - HZ3 TRP 87 16.667% * 0.0695% (0.31 1.0 0.02 0.02) = 0.069% Peak 45 (7.33, 7.33, 131.79 ppm): 1 diagonal assignment: * QE PHE 95 - QE PHE 95 (1.00) kept Peak 46 (4.73, 8.58, 136.90 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 0.75, residual support = 1.76: HA PRO 68 - HE1 HIS 22 100.000% *100.0000% (0.98 0.75 1.76) = 100.000% kept Peak 47 (1.15, 8.58, 136.90 ppm): 6 chemical-shift based assignments, quality = 0.8, support = 0.625, residual support = 0.982: QB ALA 20 - HE1 HIS 22 16.667% * 44.8513% (0.76 0.97 2.17) = 44.851% kept QG2 VAL 107 - HE1 HIS 22 16.667% * 20.3726% (0.95 0.36 0.02) = 20.373% kept HG2 LYS+ 121 - HE1 HIS 22 16.667% * 18.8063% (1.00 0.31 0.02) = 18.806% kept HG13 ILE 103 - HE1 HIS 22 16.667% * 13.3489% (0.53 0.42 0.02) = 13.349% kept HG13 ILE 119 - HE1 HIS 22 16.667% * 2.3189% (0.28 0.14 0.02) = 2.319% kept HB3 LEU 31 - HE1 HIS 22 16.667% * 0.3020% (0.25 0.02 0.02) = 0.302% Peak 48 (8.78, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.738, support = 3.25, residual support = 14.6: HN GLU- 25 - HD1 TRP 27 25.000% * 63.2841% (0.99 2.39 1.57) = 63.284% kept HN ASN 28 - HD1 TRP 27 25.000% * 34.0393% (0.25 5.11 39.99) = 34.039% kept HN ASP- 44 - HD1 TRP 27 25.000% * 2.5941% (0.98 0.10 0.02) = 2.594% kept HN ALA 110 - HD1 TRP 27 25.000% * 0.0825% (0.15 0.02 0.02) = 0.082% Peak 49 (10.20, 7.19, 127.61 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 1.97, residual support = 94.0: O HE1 TRP 27 - HD1 TRP 27 100.000% *100.0000% (0.92 10.0 1.97 94.03) = 100.000% kept Peak 50 (6.35, 7.32, 120.14 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 1.3, residual support = 94.0: O HZ3 TRP 27 - HE3 TRP 27 50.000% * 99.9760% (0.89 10.0 1.30 94.03) = 99.976% kept HZ3 TRP 27 - HN LEU 67 50.000% * 0.0240% (0.14 1.0 0.02 0.02) = 0.024% Peak 51 (4.49, 7.32, 120.14 ppm): 10 chemical-shift based assignments, quality = 0.935, support = 3.6, residual support = 91.9: HA TRP 27 - HE3 TRP 27 10.000% * 97.7153% (0.96 3.68 94.03) = 97.715% kept HA TRP 27 - HN LEU 67 10.000% * 0.7324% (0.15 0.18 0.02) = 0.732% HA ALA 91 - HE3 TRP 27 10.000% * 0.5448% (0.98 0.02 0.02) = 0.545% HA VAL 107 - HE3 TRP 27 10.000% * 0.5074% (0.91 0.02 0.22) = 0.507% HA PRO 52 - HE3 TRP 27 10.000% * 0.2063% (0.37 0.02 0.02) = 0.206% HA ALA 110 - HE3 TRP 27 10.000% * 0.0848% (0.15 0.02 0.02) = 0.085% HA ALA 91 - HN LEU 67 10.000% * 0.0848% (0.15 0.02 0.02) = 0.085% HA VAL 107 - HN LEU 67 10.000% * 0.0790% (0.14 0.02 0.02) = 0.079% HA PRO 52 - HN LEU 67 10.000% * 0.0321% (0.06 0.02 0.02) = 0.032% HA ALA 110 - HN LEU 67 10.000% * 0.0132% (0.02 0.02 0.02) = 0.013% Peak 52 (3.02, 7.32, 120.14 ppm): 10 chemical-shift based assignments, quality = 0.17, support = 4.21, residual support = 92.2: O HB3 TRP 27 - HE3 TRP 27 10.000% * 98.0783% (0.17 10.0 4.29 94.03) = 98.078% kept QE LYS+ 38 - HE3 TRP 27 10.000% * 0.5551% (0.98 1.0 0.02 4.89) = 0.555% QE LYS+ 102 - HE3 TRP 27 10.000% * 0.5405% (0.96 1.0 0.02 0.02) = 0.540% QE LYS+ 99 - HE3 TRP 27 10.000% * 0.4678% (0.83 1.0 0.02 0.02) = 0.468% HB2 PHE 97 - HE3 TRP 27 10.000% * 0.0864% (0.15 1.0 0.02 0.02) = 0.086% QE LYS+ 38 - HN LEU 67 10.000% * 0.0864% (0.15 1.0 0.02 0.02) = 0.086% QE LYS+ 102 - HN LEU 67 10.000% * 0.0841% (0.15 1.0 0.02 0.02) = 0.084% QE LYS+ 99 - HN LEU 67 10.000% * 0.0728% (0.13 1.0 0.02 0.02) = 0.073% HB3 TRP 27 - HN LEU 67 10.000% * 0.0153% (0.03 1.0 0.02 0.02) = 0.015% HB2 PHE 97 - HN LEU 67 10.000% * 0.0134% (0.02 1.0 0.02 0.02) = 0.013% Peak 53 (0.76, 7.32, 120.14 ppm): 16 chemical-shift based assignments, quality = 0.86, support = 1.6, residual support = 3.27: QG1 VAL 43 - HE3 TRP 27 6.250% * 44.1596% (0.99 2.35 3.76) = 44.160% kept QG1 VAL 41 - HE3 TRP 27 6.250% * 25.0726% (0.94 1.41 0.64) = 25.073% kept QG2 VAL 18 - HE3 TRP 27 6.250% * 11.1337% (0.91 0.64 0.02) = 11.134% kept HG LEU 31 - HE3 TRP 27 6.250% * 8.0884% (0.41 1.05 15.20) = 8.088% kept QD2 LEU 73 - HE3 TRP 27 6.250% * 4.4136% (0.28 0.84 3.00) = 4.414% kept QG2 THR 46 - HE3 TRP 27 6.250% * 3.7972% (0.83 0.24 0.02) = 3.797% kept QD2 LEU 104 - HE3 TRP 27 6.250% * 2.6460% (0.34 0.41 3.29) = 2.646% kept QG1 VAL 41 - HN LEU 67 6.250% * 0.2557% (0.15 0.09 0.02) = 0.256% QD1 ILE 19 - HE3 TRP 27 6.250% * 0.1830% (0.48 0.02 0.02) = 0.183% QG1 VAL 43 - HN LEU 67 6.250% * 0.0585% (0.15 0.02 0.02) = 0.059% QG2 VAL 18 - HN LEU 67 6.250% * 0.0540% (0.14 0.02 0.02) = 0.054% QG2 THR 46 - HN LEU 67 6.250% * 0.0489% (0.13 0.02 0.02) = 0.049% QD1 ILE 19 - HN LEU 67 6.250% * 0.0285% (0.08 0.02 0.02) = 0.028% HG LEU 31 - HN LEU 67 6.250% * 0.0241% (0.06 0.02 0.02) = 0.024% QD2 LEU 104 - HN LEU 67 6.250% * 0.0200% (0.05 0.02 0.02) = 0.020% QD2 LEU 73 - HN LEU 67 6.250% * 0.0163% (0.04 0.02 0.02) = 0.016% Peak 54 (0.60, 7.32, 120.14 ppm): 14 chemical-shift based assignments, quality = 0.7, support = 3.1, residual support = 4.79: QD2 LEU 115 - HE3 TRP 27 7.143% * 37.7477% (0.72 4.48 6.24) = 37.748% kept QD2 LEU 80 - HE3 TRP 27 7.143% * 25.1099% (0.76 2.83 4.52) = 25.110% kept QD1 LEU 104 - HE3 TRP 27 7.143% * 17.9356% (0.94 1.64 3.29) = 17.936% kept QD1 LEU 63 - HE3 TRP 27 7.143% * 10.1072% (0.37 2.32 4.46) = 10.107% kept QD1 LEU 73 - HE3 TRP 27 7.143% * 8.6698% (0.37 1.99 3.00) = 8.670% kept QG1 VAL 83 - HE3 TRP 27 7.143% * 0.2080% (0.89 0.02 0.74) = 0.208% QG2 ILE 89 - HE3 TRP 27 7.143% * 0.0645% (0.28 0.02 0.88) = 0.064% QD1 LEU 104 - HN LEU 67 7.143% * 0.0341% (0.15 0.02 0.02) = 0.034% QG1 VAL 83 - HN LEU 67 7.143% * 0.0324% (0.14 0.02 0.02) = 0.032% QD2 LEU 80 - HN LEU 67 7.143% * 0.0276% (0.12 0.02 0.02) = 0.028% QD2 LEU 115 - HN LEU 67 7.143% * 0.0262% (0.11 0.02 0.02) = 0.026% QD1 LEU 63 - HN LEU 67 7.143% * 0.0135% (0.06 0.02 0.02) = 0.014% QD1 LEU 73 - HN LEU 67 7.143% * 0.0135% (0.06 0.02 0.02) = 0.014% QG2 ILE 89 - HN LEU 67 7.143% * 0.0100% (0.04 0.02 0.02) = 0.010% Peak 55 (0.12, 7.32, 120.14 ppm): 4 chemical-shift based assignments, quality = 0.631, support = 1.52, residual support = 1.78: QG2 VAL 42 - HE3 TRP 27 25.000% * 55.2048% (0.56 1.83 1.64) = 55.205% kept QG2 VAL 75 - HE3 TRP 27 25.000% * 44.5810% (0.72 1.15 1.98) = 44.581% kept QG2 VAL 75 - HN LEU 67 25.000% * 0.1204% (0.11 0.02 0.02) = 0.120% QG2 VAL 42 - HN LEU 67 25.000% * 0.0938% (0.09 0.02 0.02) = 0.094% Peak 56 (3.48, 7.36, 120.68 ppm): 3 chemical-shift based assignments, quality = 0.922, support = 2.57, residual support = 32.8: O T HB2 HIS 22 - HD2 HIS 22 33.333% * 99.9216% (0.92 10.0 10.00 2.57 32.84) = 99.922% kept HA LEU 63 - HD2 HIS 22 33.333% * 0.0569% (0.53 1.0 1.00 0.02 0.52) = 0.057% HA LYS+ 112 - HD2 HIS 22 33.333% * 0.0214% (0.20 1.0 1.00 0.02 0.21) = 0.021% Peak 57 (3.25, 7.36, 120.68 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 3.05, residual support = 32.8: O T HB3 HIS 22 - HD2 HIS 22 50.000% * 99.8217% (0.45 10.0 10.00 3.05 32.84) = 99.822% kept HD3 ARG+ 54 - HD2 HIS 22 50.000% * 0.1783% (0.80 1.0 1.00 0.02 0.02) = 0.178% Peak 58 (2.79, 7.36, 120.68 ppm): 5 chemical-shift based assignments, quality = 0.838, support = 0.697, residual support = 0.765: QB CYS 50 - HD2 HIS 22 20.000% * 82.0493% (0.90 0.81 0.93) = 82.049% kept HB3 ASN 69 - HD2 HIS 22 20.000% * 14.1355% (0.53 0.24 0.02) = 14.135% kept QE LYS+ 74 - HD2 HIS 22 20.000% * 2.0915% (0.92 0.02 0.02) = 2.091% kept HB3 ASP- 78 - HD2 HIS 22 20.000% * 1.3742% (0.61 0.02 0.02) = 1.374% kept HB2 PHE 72 - HD2 HIS 22 20.000% * 0.3496% (0.15 0.02 0.02) = 0.350% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 59 (1.16, 7.36, 120.68 ppm): 6 chemical-shift based assignments, quality = 0.365, support = 1.4, residual support = 1.83: T QB ALA 20 - HD2 HIS 22 16.667% * 84.1946% (0.28 10.00 1.60 2.17) = 84.195% kept QG2 VAL 107 - HD2 HIS 22 16.667% * 6.1026% (0.87 1.00 0.37 0.02) = 6.103% kept HG13 ILE 103 - HD2 HIS 22 16.667% * 5.2003% (0.97 1.00 0.29 0.02) = 5.200% kept HG2 LYS+ 121 - HD2 HIS 22 16.667% * 4.3437% (0.65 1.00 0.36 0.02) = 4.344% kept HB3 LYS+ 112 - HD2 HIS 22 16.667% * 0.0840% (0.22 1.00 0.02 0.21) = 0.084% QG2 THR 94 - HD2 HIS 22 16.667% * 0.0747% (0.20 1.00 0.02 0.02) = 0.075% Peak 60 (4.74, 7.36, 120.68 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 1.01, residual support = 1.76: HA PRO 68 - HD2 HIS 22 100.000% *100.0000% (0.57 1.01 1.76) = 100.000% kept Peak 61 (4.58, 7.36, 120.68 ppm): 7 chemical-shift based assignments, quality = 0.942, support = 2.1, residual support = 3.14: HA CYS 21 - HD2 HIS 22 14.286% * 55.7010% (0.95 2.96 4.97) = 55.701% kept HA CYS 50 - HD2 HIS 22 14.286% * 22.5089% (0.95 1.19 0.93) = 22.509% kept HA TRP 49 - HD2 HIS 22 14.286% * 19.1437% (1.00 0.96 0.88) = 19.144% kept HA LYS+ 102 - HD2 HIS 22 14.286% * 1.7077% (0.65 0.13 0.02) = 1.708% kept HA VAL 108 - HD2 HIS 22 14.286% * 0.4434% (0.20 0.11 0.02) = 0.443% HA1 GLY 109 - HD2 HIS 22 14.286% * 0.3846% (0.97 0.02 0.02) = 0.385% HA ALA 47 - HD2 HIS 22 14.286% * 0.1108% (0.28 0.02 0.02) = 0.111% Peak 62 (4.13, 7.19, 127.61 ppm): 10 chemical-shift based assignments, quality = 0.854, support = 2.5, residual support = 28.1: HA ASN 28 - HD1 TRP 27 10.000% * 60.2946% (1.00 3.16 39.99) = 60.295% kept HA LEU 115 - HD1 TRP 27 10.000% * 17.3841% (0.99 0.92 6.24) = 17.384% kept HA THR 26 - HD1 TRP 27 10.000% * 14.5531% (0.28 2.74 19.72) = 14.553% kept HA GLU- 114 - HD1 TRP 27 10.000% * 6.5165% (0.61 0.56 0.02) = 6.517% kept HA ALA 34 - HD1 TRP 27 10.000% * 0.3530% (0.92 0.02 0.02) = 0.353% HA1 GLY 101 - HD1 TRP 27 10.000% * 0.2922% (0.76 0.02 0.02) = 0.292% HA ARG+ 54 - HD1 TRP 27 10.000% * 0.2627% (0.69 0.02 0.02) = 0.263% HA ALA 124 - HD1 TRP 27 10.000% * 0.2165% (0.57 0.02 0.02) = 0.216% HA LYS+ 81 - HD1 TRP 27 10.000% * 0.0757% (0.20 0.02 0.02) = 0.076% HA GLU- 36 - HD1 TRP 27 10.000% * 0.0517% (0.14 0.02 0.02) = 0.052% Peak 63 (3.77, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.938, support = 5.03, residual support = 14.6: HA VAL 24 - HD1 TRP 27 25.000% * 81.0382% (1.00 5.76 16.83) = 81.038% kept HA LYS+ 38 - HD1 TRP 27 25.000% * 18.8098% (0.69 1.94 4.89) = 18.810% kept HD2 PRO 68 - HD1 TRP 27 25.000% * 0.0962% (0.34 0.02 0.02) = 0.096% HA ALA 61 - HD1 TRP 27 25.000% * 0.0558% (0.20 0.02 0.02) = 0.056% Peak 64 (3.58, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.645, support = 3.68, residual support = 93.8: O T HB2 TRP 27 - HD1 TRP 27 33.333% * 99.7544% (0.65 10.0 10.00 3.69 94.03) = 99.754% kept HA THR 77 - HD1 TRP 27 33.333% * 0.1459% (0.95 1.0 1.00 0.02 0.02) = 0.146% HD2 PRO 93 - HD1 TRP 27 33.333% * 0.0998% (0.65 1.0 1.00 0.02 0.02) = 0.100% Peak 65 (2.98, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.723, support = 3.99, residual support = 93.7: O T HB3 TRP 27 - HD1 TRP 27 25.000% * 99.6316% (0.73 10.0 10.00 4.01 94.03) = 99.632% kept QE LYS+ 106 - HD1 TRP 27 25.000% * 0.1369% (1.00 1.0 1.00 0.02 0.02) = 0.137% HB3 PHE 60 - HD1 TRP 27 25.000% * 0.1267% (0.92 1.0 1.00 0.02 0.02) = 0.127% HB2 PHE 97 - HD1 TRP 27 25.000% * 0.1049% (0.76 1.0 1.00 0.02 0.02) = 0.105% Peak 66 (1.08, 7.19, 127.61 ppm): 6 chemical-shift based assignments, quality = 0.716, support = 2.38, residual support = 12.9: T QG2 VAL 24 - HD1 TRP 27 16.667% * 71.5574% (0.76 10.00 2.93 16.83) = 71.557% kept T QG1 VAL 107 - HD1 TRP 27 16.667% * 21.7990% (0.65 10.00 0.72 0.22) = 21.799% kept QG1 VAL 24 - HD1 TRP 27 16.667% * 3.9002% (0.31 1.00 2.70 16.83) = 3.900% kept HG LEU 63 - HD1 TRP 27 16.667% * 2.6025% (0.61 1.00 0.92 4.46) = 2.603% kept HG3 LYS+ 112 - HD1 TRP 27 16.667% * 0.1202% (0.22 1.00 0.12 0.13) = 0.120% HD3 LYS+ 112 - HD1 TRP 27 16.667% * 0.0208% (0.22 1.00 0.02 0.13) = 0.021% Peak 67 (0.60, 7.19, 127.61 ppm): 7 chemical-shift based assignments, quality = 0.796, support = 2.93, residual support = 4.48: QD2 LEU 115 - HD1 TRP 27 14.286% * 33.3765% (0.84 4.33 6.24) = 33.377% kept QD1 LEU 104 - HD1 TRP 27 14.286% * 22.5485% (0.99 2.46 3.29) = 22.549% kept QD2 LEU 80 - HD1 TRP 27 14.286% * 17.9078% (0.87 2.24 4.52) = 17.908% kept QD1 LEU 63 - HD1 TRP 27 14.286% * 12.8273% (0.49 2.85 4.46) = 12.827% kept QD1 LEU 73 - HD1 TRP 27 14.286% * 7.6008% (0.49 1.69 3.00) = 7.601% kept QG1 VAL 83 - HD1 TRP 27 14.286% * 4.5276% (0.80 0.61 0.74) = 4.528% kept QG2 ILE 89 - HD1 TRP 27 14.286% * 1.2114% (0.20 0.66 0.88) = 1.211% kept Peak 68 (0.08, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 1.19, residual support = 10.7: QD2 LEU 31 - HD1 TRP 27 33.333% * 68.7083% (0.73 1.60 15.20) = 68.708% kept QG2 VAL 83 - HD1 TRP 27 33.333% * 20.8844% (1.00 0.35 0.74) = 20.884% kept QD1 ILE 89 - HD1 TRP 27 33.333% * 10.4073% (0.90 0.20 0.88) = 10.407% kept Peak 69 (6.73, 6.31, 122.21 ppm): 2 chemical-shift based assignments, quality = 0.286, support = 1.27, residual support = 92.2: O T HZ2 TRP 27 - HH2 TRP 27 50.000% * 98.0976% (0.28 10.0 10.00 1.29 94.03) = 98.098% kept HZ PHE 72 - HH2 TRP 27 50.000% * 1.9024% (0.69 1.0 1.00 0.16 0.02) = 1.902% kept Peak 70 (6.75, 6.35, 121.95 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 2.05, residual support = 94.0: O HZ2 TRP 27 - HZ3 TRP 27 100.000% *100.0000% (0.92 10.0 2.05 94.03) = 100.000% kept Peak 71 (7.32, 6.35, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 1.27, residual support = 90.1: O HE3 TRP 27 - HZ3 TRP 27 16.667% * 95.8136% (1.00 10.0 1.30 94.03) = 95.814% kept HN THR 23 - HZ3 TRP 27 16.667% * 3.5737% (0.61 1.0 0.80 0.62) = 3.574% kept QE PHE 95 - HZ3 TRP 27 16.667% * 0.3976% (0.65 1.0 0.08 0.02) = 0.398% QD PHE 55 - HZ3 TRP 27 16.667% * 0.1452% (0.98 1.0 0.02 0.02) = 0.145% HN LEU 67 - HZ3 TRP 27 16.667% * 0.0369% (0.25 1.0 0.02 0.02) = 0.037% HN LYS+ 81 - HZ3 TRP 27 16.667% * 0.0330% (0.22 1.0 0.02 0.02) = 0.033% Peak 72 (0.76, 6.31, 122.21 ppm): 9 chemical-shift based assignments, quality = 0.882, support = 1.14, residual support = 4.42: T QG1 VAL 43 - HH2 TRP 27 11.111% * 80.1400% (0.92 10.00 1.15 3.76) = 80.140% kept HG LEU 31 - HH2 TRP 27 11.111% * 8.4345% (0.65 1.00 1.72 15.20) = 8.434% kept QG1 VAL 41 - HH2 TRP 27 11.111% * 5.2306% (1.00 1.00 0.69 0.64) = 5.231% kept QD2 LEU 73 - HH2 TRP 27 11.111% * 2.9471% (0.49 1.00 0.80 3.00) = 2.947% kept QG2 VAL 18 - HH2 TRP 27 11.111% * 2.8884% (0.73 1.00 0.53 0.02) = 2.888% kept QD1 ILE 56 - HH2 TRP 27 11.111% * 0.1992% (0.25 1.00 0.11 0.02) = 0.199% QG2 THR 46 - HH2 TRP 27 11.111% * 0.0918% (0.61 1.00 0.02 0.02) = 0.092% QD1 ILE 19 - HH2 TRP 27 11.111% * 0.0421% (0.28 1.00 0.02 0.02) = 0.042% QD2 LEU 104 - HH2 TRP 27 11.111% * 0.0265% (0.18 1.00 0.02 3.29) = 0.026% Peak 73 (0.76, 6.35, 121.95 ppm): 9 chemical-shift based assignments, quality = 0.872, support = 1.01, residual support = 4.39: T QG1 VAL 43 - HZ3 TRP 27 11.111% * 75.1488% (0.92 10.00 0.98 3.76) = 75.149% kept HG LEU 31 - HZ3 TRP 27 11.111% * 9.5495% (0.65 1.00 1.78 15.20) = 9.549% kept QG1 VAL 41 - HZ3 TRP 27 11.111% * 7.0286% (1.00 1.00 0.85 0.64) = 7.029% kept QG2 VAL 18 - HZ3 TRP 27 11.111% * 3.8305% (0.73 1.00 0.63 0.02) = 3.830% kept QD2 LEU 73 - HZ3 TRP 27 11.111% * 2.3569% (0.49 1.00 0.58 3.00) = 2.357% kept QG2 THR 46 - HZ3 TRP 27 11.111% * 1.2183% (0.61 1.00 0.24 0.02) = 1.218% kept QD2 LEU 104 - HZ3 TRP 27 11.111% * 0.6026% (0.18 1.00 0.41 3.29) = 0.603% QD1 ILE 56 - HZ3 TRP 27 11.111% * 0.2187% (0.25 1.00 0.11 0.02) = 0.219% QD1 ILE 19 - HZ3 TRP 27 11.111% * 0.0462% (0.28 1.00 0.02 0.02) = 0.046% Peak 74 (0.58, 6.35, 121.95 ppm): 9 chemical-shift based assignments, quality = 0.825, support = 1.8, residual support = 3.81: T QD1 LEU 63 - HZ3 TRP 27 11.111% * 45.3008% (0.90 10.00 2.09 4.46) = 45.301% kept T QD1 LEU 73 - HZ3 TRP 27 11.111% * 38.7524% (0.90 10.00 1.71 3.00) = 38.752% kept T QD1 LEU 104 - HZ3 TRP 27 11.111% * 8.2588% (0.31 10.00 1.06 3.29) = 8.259% kept QD2 LEU 63 - HZ3 TRP 27 11.111% * 2.5048% (0.84 1.00 1.19 4.46) = 2.505% kept QD2 LEU 115 - HZ3 TRP 27 11.111% * 2.3140% (0.57 1.00 1.62 6.24) = 2.314% kept QD2 LEU 80 - HZ3 TRP 27 11.111% * 2.2014% (0.53 1.00 1.66 4.52) = 2.201% kept QD1 LEU 80 - HZ3 TRP 27 11.111% * 0.3654% (0.15 1.00 0.94 4.52) = 0.365% QG2 VAL 41 - HZ3 TRP 27 11.111% * 0.2947% (0.28 1.00 0.42 0.64) = 0.295% QD2 LEU 98 - HZ3 TRP 27 11.111% * 0.0078% (0.15 1.00 0.02 0.02) = 0.008% Peak 75 (0.08, 6.35, 121.95 ppm): 3 chemical-shift based assignments, quality = 0.776, support = 2.62, residual support = 14.3: T QD2 LEU 31 - HZ3 TRP 27 33.333% * 93.8716% (0.76 10.00 2.76 15.20) = 93.872% kept QG2 VAL 83 - HZ3 TRP 27 33.333% * 4.0364% (1.00 1.00 0.66 0.74) = 4.036% kept QD1 ILE 89 - HZ3 TRP 27 33.333% * 2.0921% (0.87 1.00 0.39 0.88) = 2.092% kept Peak 76 (0.08, 6.31, 122.21 ppm): 3 chemical-shift based assignments, quality = 0.824, support = 2.13, residual support = 10.7: QD2 LEU 31 - HH2 TRP 27 33.333% * 68.5314% (0.76 2.84 15.20) = 68.531% kept QG2 VAL 83 - HH2 TRP 27 33.333% * 20.7261% (1.00 0.66 0.74) = 20.726% kept QD1 ILE 89 - HH2 TRP 27 33.333% * 10.7425% (0.87 0.39 0.88) = 10.743% kept Peak 77 (0.58, 6.31, 122.21 ppm): 8 chemical-shift based assignments, quality = 0.823, support = 1.35, residual support = 4.36: QD1 LEU 63 - HH2 TRP 27 12.500% * 23.8919% (1.00 1.51 4.46) = 23.892% kept QD1 LEU 73 - HH2 TRP 27 12.500% * 18.4592% (1.00 1.17 3.00) = 18.459% kept QD2 LEU 80 - HH2 TRP 27 12.500% * 18.4424% (0.76 1.52 4.52) = 18.442% kept QD2 LEU 115 - HH2 TRP 27 12.500% * 18.3359% (0.80 1.44 6.24) = 18.336% kept QD1 LEU 104 - HH2 TRP 27 12.500% * 10.4735% (0.53 1.25 3.29) = 10.474% kept QD2 LEU 63 - HH2 TRP 27 12.500% * 9.3056% (0.61 0.97 4.46) = 9.306% kept QG1 VAL 83 - HH2 TRP 27 12.500% * 1.0483% (0.15 0.43 0.74) = 1.048% kept QG2 VAL 41 - HH2 TRP 27 12.500% * 0.0429% (0.14 0.02 0.64) = 0.043% Peak 78 (6.31, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.29, residual support = 94.0: O T HH2 TRP 27 - HZ2 TRP 27 100.000% *100.0000% (0.99 10.0 10.00 1.29 94.03) = 100.000% kept Peak 79 (7.62, 6.75, 114.38 ppm): 5 chemical-shift based assignments, quality = 0.889, support = 2.06, residual support = 31.1: HD21 ASN 28 - HZ2 TRP 27 20.000% * 74.2982% (0.87 2.52 39.99) = 74.298% kept HZ2 TRP 87 - HZ2 TRP 27 20.000% * 24.9475% (0.98 0.75 5.45) = 24.948% kept QE PHE 60 - HZ2 TRP 27 20.000% * 0.4662% (0.69 0.02 0.02) = 0.466% HN LEU 63 - HZ2 TRP 27 20.000% * 0.1692% (0.25 0.02 4.46) = 0.169% HN ILE 56 - HZ2 TRP 27 20.000% * 0.1189% (0.18 0.02 0.02) = 0.119% Peak 80 (10.20, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 1.44, residual support = 94.0: O HE1 TRP 27 - HZ2 TRP 27 100.000% *100.0000% (0.90 10.0 1.44 94.03) = 100.000% kept Peak 81 (10.57, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 2.0, residual support = 5.45: HE1 TRP 87 - HZ2 TRP 27 100.000% *100.0000% (0.92 2.00 5.45) = 100.000% kept Peak 82 (0.05, 6.75, 114.38 ppm): 2 chemical-shift based assignments, quality = 0.666, support = 2.5, residual support = 10.2: T QD2 LEU 31 - HZ2 TRP 27 50.000% * 56.3984% (0.49 10.00 3.78 15.20) = 56.398% kept T QG2 VAL 43 - HZ2 TRP 27 50.000% * 43.6016% (0.90 10.00 0.84 3.76) = 43.602% kept Peak 83 (0.08, 6.86, 131.77 ppm): 3 chemical-shift based assignments, quality = 0.896, support = 2.32, residual support = 7.16: T QD1 ILE 89 - QD PHE 45 33.333% * 81.0171% (0.90 10.00 2.29 8.29) = 81.017% kept QG2 VAL 83 - QD PHE 45 33.333% * 11.4680% (1.00 1.00 2.54 2.93) = 11.468% kept QD2 LEU 31 - QD PHE 45 33.333% * 7.5149% (0.73 1.00 2.29 1.42) = 7.515% kept Peak 84 (0.09, 6.68, 130.18 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.33, residual support = 5.42: QD1 ILE 89 - QE PHE 45 33.333% * 50.1555% (0.97 2.84 8.29) = 50.155% kept QG2 VAL 83 - QE PHE 45 33.333% * 36.5463% (0.98 2.03 2.93) = 36.546% kept QD2 LEU 31 - QE PHE 45 33.333% * 13.2982% (0.61 1.20 1.42) = 13.298% kept Peak 85 (0.44, 6.86, 131.77 ppm): 2 chemical-shift based assignments, quality = 0.997, support = 2.62, residual support = 11.1: T QG1 VAL 75 - QD PHE 45 50.000% * 97.0307% (1.00 10.00 2.69 11.42) = 97.031% kept QD1 LEU 115 - QD PHE 45 50.000% * 2.9693% (0.97 1.00 0.63 0.13) = 2.969% kept Peak 86 (1.00, 6.86, 131.77 ppm): 7 chemical-shift based assignments, quality = 0.968, support = 1.51, residual support = 10.9: T HB VAL 75 - QD PHE 45 14.286% * 95.5572% (0.99 10.00 1.55 11.42) = 95.557% kept QD2 LEU 40 - QD PHE 45 14.286% * 2.4354% (0.65 1.00 0.61 0.70) = 2.435% kept HG3 LYS+ 74 - QD PHE 45 14.286% * 1.2513% (0.38 1.00 0.54 0.02) = 1.251% kept QD1 ILE 119 - QD PHE 45 14.286% * 0.6036% (0.34 1.00 0.29 0.02) = 0.604% QD1 LEU 67 - QD PHE 45 14.286% * 0.0753% (0.61 1.00 0.02 0.02) = 0.075% QG2 ILE 103 - QD PHE 45 14.286% * 0.0604% (0.49 1.00 0.02 0.02) = 0.060% HB2 LEU 104 - QD PHE 45 14.286% * 0.0168% (0.14 1.00 0.02 0.02) = 0.017% Peak 87 (1.32, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.617, support = 2.88, residual support = 6.14: T QG2 THR 77 - QD PHE 45 11.111% * 58.9101% (0.65 10.00 2.95 5.40) = 58.910% kept T HB3 ASP- 44 - QD PHE 45 11.111% * 18.0216% (0.20 10.00 4.31 14.65) = 18.022% kept QB ALA 88 - QD PHE 45 11.111% * 9.9645% (0.97 1.00 2.27 1.96) = 9.965% kept HG2 LYS+ 99 - QD PHE 45 11.111% * 5.0047% (0.87 1.00 1.27 0.36) = 5.005% kept HG2 LYS+ 38 - QD PHE 45 11.111% * 3.8115% (0.95 1.00 0.88 0.28) = 3.811% kept HG2 LYS+ 111 - QD PHE 45 11.111% * 3.2105% (0.61 1.00 1.16 2.69) = 3.210% kept HB2 LEU 31 - QD PHE 45 11.111% * 1.0176% (0.53 1.00 0.42 1.42) = 1.018% kept HB3 LEU 80 - QD PHE 45 11.111% * 0.0342% (0.38 1.00 0.02 0.02) = 0.034% HB2 LEU 63 - QD PHE 45 11.111% * 0.0253% (0.28 1.00 0.02 0.02) = 0.025% Peak 88 (1.20, 6.86, 131.77 ppm): 6 chemical-shift based assignments, quality = 0.728, support = 1.08, residual support = 7.67: QG2 THR 94 - QD PHE 45 16.667% * 33.8600% (0.80 1.38 18.97) = 33.860% kept HD2 LYS+ 112 - QD PHE 45 16.667% * 23.4693% (1.00 0.77 0.36) = 23.469% kept HB3 LYS+ 112 - QD PHE 45 16.667% * 17.8923% (0.76 0.77 0.36) = 17.892% kept HG3 LYS+ 111 - QD PHE 45 16.667% * 16.1328% (0.38 1.41 2.69) = 16.133% kept HG12 ILE 89 - QD PHE 45 16.667% * 8.0396% (0.31 0.85 8.29) = 8.040% kept HB3 LEU 71 - QD PHE 45 16.667% * 0.6059% (0.99 0.02 0.02) = 0.606% Peak 89 (0.45, 6.68, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.894, support = 2.41, residual support = 11.2: T QG1 VAL 75 - QE PHE 45 50.000% * 98.0779% (0.90 10.00 2.44 11.42) = 98.078% kept QD1 LEU 115 - QE PHE 45 50.000% * 1.9221% (0.73 1.00 0.48 0.13) = 1.922% kept Peak 90 (1.75, 6.68, 130.18 ppm): 6 chemical-shift based assignments, quality = 0.464, support = 0.604, residual support = 5.18: HB ILE 89 - QE PHE 45 16.667% * 60.8839% (0.61 0.68 8.29) = 60.884% kept HB3 LYS+ 99 - QE PHE 45 16.667% * 20.2163% (0.22 0.61 0.36) = 20.216% kept HB2 LYS+ 99 - QE PHE 45 16.667% * 16.4231% (0.28 0.40 0.36) = 16.423% kept HB VAL 43 - QE PHE 45 16.667% * 1.1089% (0.38 0.02 0.02) = 1.109% kept QD LYS+ 81 - QE PHE 45 16.667% * 0.9119% (0.31 0.02 0.02) = 0.912% QG1 ILE 56 - QE PHE 45 16.667% * 0.4559% (0.15 0.02 0.02) = 0.456% Peak 91 (1.95, 6.68, 130.18 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 0.949, residual support = 1.39: HB3 MET 96 - QE PHE 45 16.667% * 55.1230% (0.45 1.37 2.05) = 55.123% kept HB2 LEU 40 - QE PHE 45 16.667% * 37.5068% (0.84 0.50 0.70) = 37.507% kept HB VAL 18 - QE PHE 45 16.667% * 4.6275% (0.69 0.08 0.02) = 4.627% kept HB3 ARG+ 54 - QE PHE 45 16.667% * 1.6525% (0.92 0.02 0.02) = 1.653% kept HB2 LEU 67 - QE PHE 45 16.667% * 0.7360% (0.41 0.02 0.02) = 0.736% HB3 GLU- 14 - QE PHE 45 16.667% * 0.3543% (0.20 0.02 0.02) = 0.354% Peak 92 (2.24, 6.68, 130.18 ppm): 10 chemical-shift based assignments, quality = 0.369, support = 1.37, residual support = 1.59: T HB2 MET 96 - QE PHE 45 10.000% * 68.5329% (0.22 10.00 1.64 2.05) = 68.533% kept HB3 ASP- 76 - QE PHE 45 10.000% * 15.9267% (0.73 1.00 1.17 0.93) = 15.927% kept HG2 GLU- 100 - QE PHE 45 10.000% * 7.1374% (0.65 1.00 0.59 0.13) = 7.137% kept HG3 MET 92 - QE PHE 45 10.000% * 5.3421% (0.97 1.00 0.29 0.56) = 5.342% kept QG GLN 90 - QE PHE 45 10.000% * 1.4678% (0.22 1.00 0.35 0.02) = 1.468% kept T HB3 PHE 72 - QE PHE 45 10.000% * 0.6591% (0.18 10.00 0.02 0.02) = 0.659% HB2 ASP- 105 - QE PHE 45 10.000% * 0.3474% (0.92 1.00 0.02 0.02) = 0.347% HB2 GLU- 29 - QE PHE 45 10.000% * 0.3375% (0.90 1.00 0.02 0.02) = 0.338% HG12 ILE 119 - QE PHE 45 10.000% * 0.1980% (0.53 1.00 0.02 0.02) = 0.198% QG GLU- 14 - QE PHE 45 10.000% * 0.0509% (0.14 1.00 0.02 0.02) = 0.051% Peak 93 (6.37, 6.68, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.525, support = 0.999, residual support = 68.0: O T HZ PHE 45 - QE PHE 45 50.000% * 99.8696% (0.53 10.0 10.00 1.00 68.06) = 99.870% kept HZ3 TRP 27 - QE PHE 45 50.000% * 0.1304% (0.69 1.0 1.00 0.02 0.02) = 0.130% Peak 94 (6.84, 6.68, 130.18 ppm): 4 chemical-shift based assignments, quality = 0.65, support = 3.28, residual support = 66.6: O QD PHE 45 - QE PHE 45 25.000% * 97.8261% (0.65 10.0 3.35 68.06) = 97.826% kept HE22 GLN 116 - QE PHE 45 25.000% * 2.0084% (0.87 1.0 0.31 0.02) = 2.008% kept HD2 HIS 122 - QE PHE 45 25.000% * 0.1356% (0.90 1.0 0.02 0.02) = 0.136% HE22 GLN 17 - QE PHE 45 25.000% * 0.0299% (0.20 1.0 0.02 0.02) = 0.030% Peak 95 (1.94, 6.86, 131.77 ppm): 7 chemical-shift based assignments, quality = 0.846, support = 1.11, residual support = 1.21: HB3 MET 96 - QD PHE 45 14.286% * 44.6150% (0.80 1.41 2.05) = 44.615% kept HB2 LEU 40 - QD PHE 45 14.286% * 41.3845% (1.00 1.05 0.70) = 41.385% kept HB3 ARG+ 54 - QD PHE 45 14.286% * 8.3477% (0.61 0.35 0.02) = 8.348% kept HB3 GLU- 14 - QD PHE 45 14.286% * 5.0192% (0.49 0.26 0.02) = 5.019% kept HB VAL 18 - QD PHE 45 14.286% * 0.2688% (0.34 0.02 0.02) = 0.269% HG3 MET 11 - QD PHE 45 14.286% * 0.2432% (0.31 0.02 0.02) = 0.243% HB2 LEU 67 - QD PHE 45 14.286% * 0.1216% (0.15 0.02 0.02) = 0.122% Peak 96 (2.22, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.848, support = 1.37, residual support = 1.06: HB3 ASP- 76 - QD PHE 45 11.111% * 37.8494% (0.92 1.75 0.93) = 37.849% kept HB2 MET 96 - QD PHE 45 11.111% * 31.1260% (0.87 1.53 2.05) = 31.126% kept HG2 GLU- 100 - QD PHE 45 11.111% * 17.0630% (0.97 0.75 0.13) = 17.063% kept HG3 MET 92 - QD PHE 45 11.111% * 8.6301% (0.34 1.08 0.56) = 8.630% kept HB2 ASP- 105 - QD PHE 45 11.111% * 4.6972% (0.73 0.28 0.02) = 4.697% kept HB VAL 70 - QD PHE 45 11.111% * 0.2105% (0.45 0.02 0.02) = 0.210% QG GLN 17 - QD PHE 45 11.111% * 0.1762% (0.38 0.02 0.02) = 0.176% HB2 GLU- 25 - QD PHE 45 11.111% * 0.1305% (0.28 0.02 0.02) = 0.131% HB2 GLU- 29 - QD PHE 45 11.111% * 0.1171% (0.25 0.02 0.02) = 0.117% Peak 97 (2.43, 6.86, 131.77 ppm): 6 chemical-shift based assignments, quality = 0.795, support = 4.48, residual support = 64.7: O T HB3 PHE 45 - QD PHE 45 16.667% * 95.0996% (0.80 10.0 10.00 4.67 68.06) = 95.100% kept QE LYS+ 112 - QD PHE 45 16.667% * 4.1807% (0.80 1.0 1.00 0.88 0.36) = 4.181% kept HB3 ASP- 86 - QD PHE 45 16.667% * 0.5072% (0.87 1.0 1.00 0.10 0.02) = 0.507% HG2 GLU- 29 - QD PHE 45 16.667% * 0.1146% (0.97 1.0 1.00 0.02 0.02) = 0.115% HB3 ASP- 62 - QD PHE 45 16.667% * 0.0532% (0.45 1.0 1.00 0.02 0.02) = 0.053% HB VAL 107 - QD PHE 45 16.667% * 0.0446% (0.38 1.0 1.00 0.02 0.02) = 0.045% Peak 98 (3.06, 6.86, 131.77 ppm): 3 chemical-shift based assignments, quality = 0.967, support = 4.06, residual support = 63.8: O T HB2 PHE 45 - QD PHE 45 33.333% * 93.5378% (0.97 10.0 10.00 4.25 68.06) = 93.538% kept QE LYS+ 111 - QD PHE 45 33.333% * 6.4112% (1.00 1.0 1.00 1.33 2.69) = 6.411% kept HB2 CYS 21 - QD PHE 45 33.333% * 0.0510% (0.53 1.0 1.00 0.02 0.02) = 0.051% Peak 99 (3.95, 6.86, 131.77 ppm): 12 chemical-shift based assignments, quality = 0.688, support = 2.79, residual support = 14.7: HB THR 94 - QD PHE 45 8.333% * 77.2681% (0.69 3.52 18.97) = 77.268% kept HA2 GLY 16 - QD PHE 45 8.333% * 8.6798% (0.95 0.29 0.02) = 8.680% kept QB SER 85 - QD PHE 45 8.333% * 6.3879% (0.95 0.21 0.02) = 6.388% kept HA ALA 88 - QD PHE 45 8.333% * 3.6693% (0.15 0.74 1.96) = 3.669% kept HA LYS+ 121 - QD PHE 45 8.333% * 1.4693% (0.61 0.08 0.02) = 1.469% kept HA ALA 120 - QD PHE 45 8.333% * 0.6170% (0.97 0.02 0.02) = 0.617% HA LYS+ 65 - QD PHE 45 8.333% * 0.5733% (0.90 0.02 0.02) = 0.573% QB SER 48 - QD PHE 45 8.333% * 0.5119% (0.80 0.02 0.02) = 0.512% HA2 GLY 51 - QD PHE 45 8.333% * 0.3363% (0.53 0.02 0.02) = 0.336% HD2 PRO 52 - QD PHE 45 8.333% * 0.1973% (0.31 0.02 0.02) = 0.197% QB SER 117 - QD PHE 45 8.333% * 0.1777% (0.28 0.02 0.02) = 0.178% HA GLN 32 - QD PHE 45 8.333% * 0.1120% (0.18 0.02 0.02) = 0.112% Peak 100 (4.31, 6.86, 131.77 ppm): 10 chemical-shift based assignments, quality = 0.342, support = 3.49, residual support = 10.9: HA ASP- 44 - QD PHE 45 10.000% * 70.4036% (0.34 4.68 14.65) = 70.404% kept HA SER 85 - QD PHE 45 10.000% * 10.9428% (0.28 0.89 0.02) = 10.943% kept HB THR 77 - QD PHE 45 10.000% * 10.7363% (0.28 0.88 5.40) = 10.736% kept HA ASP- 86 - QD PHE 45 10.000% * 4.2523% (0.98 0.10 0.02) = 4.252% kept HA GLU- 14 - QD PHE 45 10.000% * 0.8792% (1.00 0.02 0.02) = 0.879% HA ALA 12 - QD PHE 45 10.000% * 0.8504% (0.97 0.02 0.02) = 0.850% HA LEU 104 - QD PHE 45 10.000% * 0.7360% (0.84 0.02 0.02) = 0.736% HA TRP 87 - QD PHE 45 10.000% * 0.6943% (0.15 0.10 0.02) = 0.694% HA MET 11 - QD PHE 45 10.000% * 0.3307% (0.38 0.02 0.02) = 0.331% HA ILE 103 - QD PHE 45 10.000% * 0.1744% (0.20 0.02 0.02) = 0.174% Peak 101 (4.88, 6.86, 131.77 ppm): 4 chemical-shift based assignments, quality = 0.409, support = 3.0, residual support = 34.9: HA PHE 45 - QD PHE 45 25.000% * 51.0617% (0.25 4.72 68.06) = 51.062% kept HA MET 92 - QD PHE 45 25.000% * 22.5451% (0.25 2.08 0.56) = 22.545% kept HA VAL 41 - QD PHE 45 25.000% * 19.4148% (0.80 0.56 0.11) = 19.415% kept HA HIS 122 - QD PHE 45 25.000% * 6.9784% (1.00 0.16 0.02) = 6.978% kept Peak 102 (8.76, 6.86, 131.77 ppm): 4 chemical-shift based assignments, quality = 0.48, support = 3.98, residual support = 37.3: HN PHE 45 - QD PHE 45 25.000% * 46.1930% (0.45 4.78 68.06) = 46.193% kept HN ASP- 44 - QD PHE 45 25.000% * 39.7804% (0.45 4.12 14.65) = 39.780% kept HN ALA 110 - QD PHE 45 25.000% * 13.8168% (0.69 0.93 0.11) = 13.817% kept HN GLU- 25 - QD PHE 45 25.000% * 0.2098% (0.49 0.02 0.02) = 0.210% Peak 103 (6.68, 6.38, 129.17 ppm): 3 chemical-shift based assignments, quality = 0.978, support = 0.998, residual support = 67.9: O QE PHE 45 - HZ PHE 45 33.333% * 99.7606% (0.98 10.0 1.00 68.06) = 99.761% kept QD PHE 72 - HZ PHE 45 33.333% * 0.1766% (0.87 1.0 0.02 0.02) = 0.177% HD22 ASN 69 - HZ PHE 45 33.333% * 0.0628% (0.31 1.0 0.02 0.02) = 0.063% Peak 104 (6.61, 7.35, 128.88 ppm): 3 chemical-shift based assignments, quality = 0.773, support = 3.99, residual support = 30.8: HN CYS 50 - HD1 TRP 49 33.333% * 65.9230% (0.98 3.58 10.58) = 65.923% kept HN TRP 49 - HD1 TRP 49 33.333% * 33.8492% (0.38 4.80 70.36) = 33.849% kept HN VAL 83 - HD1 TRP 49 33.333% * 0.2278% (0.61 0.02 0.02) = 0.228% Peak 105 (11.09, 7.35, 128.88 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 2.38, residual support = 70.4: O HE1 TRP 49 - HD1 TRP 49 100.000% *100.0000% (0.84 10.0 2.38 70.36) = 100.000% kept Peak 107 (7.16, 7.49, 115.54 ppm): 3 chemical-shift based assignments, quality = 0.41, support = 0.998, residual support = 70.2: O HH2 TRP 49 - HZ2 TRP 49 33.333% * 99.8040% (0.41 10.0 1.00 70.36) = 99.804% kept HE21 GLN 30 - HZ2 TRP 49 33.333% * 0.1211% (0.25 1.0 0.02 0.02) = 0.121% QD PHE 97 - HZ2 TRP 49 33.333% * 0.0749% (0.15 1.0 0.02 0.02) = 0.075% Peak 108 (11.08, 7.49, 115.54 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 1.0, residual support = 70.4: O HE1 TRP 49 - HZ2 TRP 49 100.000% *100.0000% (0.53 10.0 1.00 70.36) = 100.000% kept Peak 109 (7.49, 7.18, 125.21 ppm): 2 chemical-shift based assignments, quality = 0.999, support = 0.999, residual support = 70.3: O HZ2 TRP 49 - HH2 TRP 49 50.000% * 99.8708% (1.00 10.0 1.00 70.36) = 99.871% kept HN LYS+ 121 - HH2 TRP 49 50.000% * 0.1292% (0.65 1.0 0.02 0.37) = 0.129% Peak 110 (0.08, 6.38, 129.17 ppm): 3 chemical-shift based assignments, quality = 0.889, support = 1.36, residual support = 4.5: QG2 VAL 83 - HZ PHE 45 33.333% * 39.9570% (0.99 1.41 2.93) = 39.957% kept QD1 ILE 89 - HZ PHE 45 33.333% * 36.0920% (0.84 1.51 8.29) = 36.092% kept QD2 LEU 31 - HZ PHE 45 33.333% * 23.9510% (0.80 1.05 1.42) = 23.951% kept Peak 111 (3.70, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.643, support = 4.35, residual support = 68.7: O T HB2 TRP 49 - HD1 TRP 49 14.286% * 97.5405% (0.65 10.0 10.00 4.45 70.36) = 97.540% kept HA THR 118 - HD1 TRP 49 14.286% * 2.1086% (0.57 1.0 1.00 0.49 1.04) = 2.109% kept HA ILE 119 - HD1 TRP 49 14.286% * 0.1095% (0.73 1.0 1.00 0.02 0.38) = 0.109% HA VAL 75 - HD1 TRP 49 14.286% * 0.0854% (0.57 1.0 1.00 0.02 0.02) = 0.085% HA ALA 84 - HD1 TRP 49 14.286% * 0.0676% (0.45 1.0 1.00 0.02 0.02) = 0.068% HD3 PRO 58 - HD1 TRP 49 14.286% * 0.0465% (0.31 1.0 1.00 0.02 0.02) = 0.047% HA2 GLY 109 - HD1 TRP 49 14.286% * 0.0419% (0.28 1.0 1.00 0.02 0.02) = 0.042% Peak 112 (3.15, 7.35, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.896, support = 4.5, residual support = 70.3: O T HB3 TRP 49 - HD1 TRP 49 50.000% * 99.9191% (0.90 10.0 10.00 4.50 70.36) = 99.919% kept HB3 PHE 59 - HD1 TRP 49 50.000% * 0.0809% (0.73 1.0 1.00 0.02 0.02) = 0.081% Peak 113 (0.38, 7.35, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.711, support = 2.57, residual support = 4.05: QB ALA 47 - HD1 TRP 49 25.000% * 52.1124% (0.84 3.23 6.44) = 52.112% kept QG1 VAL 42 - HD1 TRP 49 25.000% * 26.2069% (0.73 1.87 2.12) = 26.207% kept HG2 LYS+ 112 - HD1 TRP 49 25.000% * 16.1384% (0.38 2.23 0.85) = 16.138% kept QB ALA 64 - HD1 TRP 49 25.000% * 5.5423% (0.45 0.64 0.02) = 5.542% kept Peak 118 (1.84, 7.49, 115.54 ppm): 13 chemical-shift based assignments, quality = 0.833, support = 0.614, residual support = 0.406: T HG LEU 123 - HZ2 TRP 49 7.692% * 81.6355% (0.87 10.00 0.67 0.46) = 81.636% kept HG3 PRO 68 - HZ2 TRP 49 7.692% * 4.7508% (0.76 1.00 0.44 0.23) = 4.751% kept HB3 PRO 52 - HZ2 TRP 49 7.692% * 4.5347% (0.87 1.00 0.37 0.44) = 4.535% kept HB ILE 103 - HZ2 TRP 49 7.692% * 4.3077% (0.73 1.00 0.42 0.02) = 4.308% kept HG12 ILE 103 - HZ2 TRP 49 7.692% * 3.0024% (0.61 1.00 0.35 0.02) = 3.002% kept HB VAL 41 - HZ2 TRP 49 7.692% * 0.8423% (0.45 1.00 0.13 0.02) = 0.842% HG2 ARG+ 54 - HZ2 TRP 49 7.692% * 0.1927% (0.69 1.00 0.02 0.02) = 0.193% HB3 ASP- 105 - HZ2 TRP 49 7.692% * 0.1815% (0.65 1.00 0.02 0.02) = 0.181% QB LYS+ 33 - HZ2 TRP 49 7.692% * 0.1476% (0.53 1.00 0.02 0.02) = 0.148% HB3 GLN 90 - HZ2 TRP 49 7.692% * 0.1258% (0.45 1.00 0.02 0.02) = 0.126% QB LYS+ 81 - HZ2 TRP 49 7.692% * 0.1053% (0.38 1.00 0.02 0.02) = 0.105% QB LYS+ 106 - HZ2 TRP 49 7.692% * 0.0957% (0.34 1.00 0.02 0.02) = 0.096% QB LYS+ 66 - HZ2 TRP 49 7.692% * 0.0780% (0.28 1.00 0.02 0.02) = 0.078% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 119 (0.38, 7.49, 115.54 ppm): 4 chemical-shift based assignments, quality = 0.611, support = 1.12, residual support = 3.89: QB ALA 47 - HZ2 TRP 49 25.000% * 49.2506% (0.69 1.41 6.44) = 49.251% kept QG1 VAL 42 - HZ2 TRP 49 25.000% * 31.2368% (0.57 1.08 2.12) = 31.237% kept QB ALA 64 - HZ2 TRP 49 25.000% * 13.2686% (0.61 0.43 0.02) = 13.269% kept HG2 LYS+ 112 - HZ2 TRP 49 25.000% * 6.2439% (0.25 0.49 0.85) = 6.244% kept Peak 120 (2.30, 7.18, 125.21 ppm): 10 chemical-shift based assignments, quality = 0.495, support = 0.218, residual support = 0.259: HG2 PRO 52 - HH2 TRP 49 10.000% * 56.9965% (0.34 0.37 0.44) = 56.996% kept HG3 GLU- 36 - HH2 TRP 49 10.000% * 7.8942% (0.87 0.02 0.02) = 7.894% kept HG2 MET 92 - HH2 TRP 49 10.000% * 7.8942% (0.87 0.02 0.02) = 7.894% kept QG GLU- 114 - HH2 TRP 49 10.000% * 7.2872% (0.80 0.02 0.02) = 7.287% kept HB2 GLU- 79 - HH2 TRP 49 10.000% * 6.6084% (0.73 0.02 0.02) = 6.608% kept QB MET 11 - HH2 TRP 49 10.000% * 6.2513% (0.69 0.02 0.02) = 6.251% kept QG GLU- 15 - HH2 TRP 49 10.000% * 2.2693% (0.25 0.02 0.02) = 2.269% kept HG3 GLU- 25 - HH2 TRP 49 10.000% * 1.8010% (0.20 0.02 0.02) = 1.801% kept HB2 ASP- 44 - HH2 TRP 49 10.000% * 1.5938% (0.18 0.02 0.02) = 1.594% kept QG GLU- 14 - HH2 TRP 49 10.000% * 1.4042% (0.15 0.02 0.02) = 1.404% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 121 (1.84, 7.18, 125.21 ppm): 13 chemical-shift based assignments, quality = 0.785, support = 1.02, residual support = 0.329: HB3 PRO 52 - HH2 TRP 49 7.692% * 42.9099% (0.87 1.59 0.44) = 42.910% kept HG LEU 123 - HH2 TRP 49 7.692% * 21.0965% (0.87 0.78 0.46) = 21.097% kept HG3 PRO 68 - HH2 TRP 49 7.692% * 17.5859% (0.76 0.74 0.23) = 17.586% kept HG12 ILE 103 - HH2 TRP 49 7.692% * 5.6520% (0.61 0.30 0.02) = 5.652% kept HB ILE 103 - HH2 TRP 49 7.692% * 5.6463% (0.73 0.25 0.02) = 5.646% kept HB VAL 41 - HH2 TRP 49 7.692% * 3.3139% (0.45 0.24 0.02) = 3.314% kept QB LYS+ 66 - HH2 TRP 49 7.692% * 1.9158% (0.28 0.22 0.02) = 1.916% kept HG2 ARG+ 54 - HH2 TRP 49 7.692% * 0.4269% (0.69 0.02 0.02) = 0.427% HB3 ASP- 105 - HH2 TRP 49 7.692% * 0.4020% (0.65 0.02 0.02) = 0.402% QB LYS+ 33 - HH2 TRP 49 7.692% * 0.3269% (0.53 0.02 0.02) = 0.327% HB3 GLN 90 - HH2 TRP 49 7.692% * 0.2786% (0.45 0.02 0.02) = 0.279% QB LYS+ 81 - HH2 TRP 49 7.692% * 0.2332% (0.38 0.02 0.02) = 0.233% QB LYS+ 106 - HH2 TRP 49 7.692% * 0.2120% (0.34 0.02 0.02) = 0.212% Peak 122 (3.36, 7.32, 132.31 ppm): 5 chemical-shift based assignments, quality = 0.346, support = 2.3, residual support = 13.4: O QB PHE 55 - QD PHE 55 20.000% * 71.2699% (0.25 10.0 2.24 16.66) = 71.270% kept HD2 ARG+ 54 - QD PHE 55 20.000% * 24.5064% (0.61 1.0 2.83 6.19) = 24.506% kept HB3 CYS 53 - QD PHE 55 20.000% * 2.9904% (0.53 1.0 0.40 0.02) = 2.990% kept HD3 PRO 68 - QD PHE 55 20.000% * 1.1359% (0.31 1.0 0.26 0.02) = 1.136% kept HD3 PRO 93 - QD PHE 55 20.000% * 0.0975% (0.34 1.0 0.02 0.02) = 0.097% Peak 123 (4.46, 7.32, 132.31 ppm): 6 chemical-shift based assignments, quality = 0.878, support = 1.52, residual support = 10.8: HA PHE 55 - QD PHE 55 16.667% * 65.0006% (0.84 2.04 16.66) = 65.001% kept HA ALA 110 - QD PHE 55 16.667% * 26.5915% (1.00 0.70 0.02) = 26.592% kept HA GLN 90 - QD PHE 55 16.667% * 7.2616% (0.97 0.20 0.02) = 7.262% kept HA ALA 91 - QD PHE 55 16.667% * 0.6952% (0.22 0.08 0.02) = 0.695% HA VAL 107 - QD PHE 55 16.667% * 0.2606% (0.34 0.02 0.02) = 0.261% HA VAL 42 - QD PHE 55 16.667% * 0.1905% (0.25 0.02 0.02) = 0.190% Peak 124 (1.43, 7.32, 132.31 ppm): 14 chemical-shift based assignments, quality = 0.769, support = 0.757, residual support = 0.344: T QG LYS+ 66 - QD PHE 55 7.143% * 50.3752% (0.95 10.00 0.56 0.02) = 50.375% kept T HG LEU 67 - QD PHE 55 7.143% * 13.1572% (0.22 10.00 0.62 0.42) = 13.157% kept HG LEU 80 - QD PHE 55 7.143% * 9.1111% (0.84 1.00 1.14 0.78) = 9.111% kept HB3 LEU 67 - QD PHE 55 7.143% * 8.9806% (1.00 1.00 0.94 0.42) = 8.981% kept HB3 LEU 115 - QD PHE 55 7.143% * 5.4345% (0.31 1.00 1.84 2.43) = 5.434% kept HB2 LEU 80 - QD PHE 55 7.143% * 4.7370% (0.31 1.00 1.60 0.78) = 4.737% kept QB ALA 110 - QD PHE 55 7.143% * 4.4412% (0.80 1.00 0.58 0.02) = 4.441% kept QB ALA 61 - QD PHE 55 7.143% * 1.8737% (0.97 1.00 0.20 0.02) = 1.874% kept HG LEU 73 - QD PHE 55 7.143% * 1.4877% (0.80 1.00 0.19 0.02) = 1.488% kept HG12 ILE 19 - QD PHE 55 7.143% * 0.1392% (0.73 1.00 0.02 0.02) = 0.139% HG2 LYS+ 102 - QD PHE 55 7.143% * 0.1317% (0.69 1.00 0.02 0.02) = 0.132% HG LEU 40 - QD PHE 55 7.143% * 0.0592% (0.31 1.00 0.02 0.02) = 0.059% HD3 LYS+ 121 - QD PHE 55 7.143% * 0.0379% (0.20 1.00 0.02 0.02) = 0.038% HB3 LYS+ 74 - QD PHE 55 7.143% * 0.0336% (0.18 1.00 0.02 0.02) = 0.034% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 125 (0.58, 7.32, 132.31 ppm): 7 chemical-shift based assignments, quality = 0.831, support = 1.05, residual support = 1.1: T QD2 LEU 80 - QD PHE 55 14.286% * 76.9107% (0.84 10.00 0.80 0.78) = 76.911% kept QD2 LEU 115 - QD PHE 55 14.286% * 20.7441% (0.87 1.00 2.08 2.43) = 20.744% kept QD2 LEU 63 - QD PHE 55 14.286% * 1.7005% (0.53 1.00 0.28 0.02) = 1.701% kept QD1 LEU 63 - QD PHE 55 14.286% * 0.2297% (1.00 1.00 0.02 0.02) = 0.230% QD1 LEU 73 - QD PHE 55 14.286% * 0.2297% (1.00 1.00 0.02 0.02) = 0.230% QD1 LEU 104 - QD PHE 55 14.286% * 0.1396% (0.61 1.00 0.02 0.02) = 0.140% QG1 VAL 83 - QD PHE 55 14.286% * 0.0456% (0.20 1.00 0.02 0.02) = 0.046% Peak 126 (3.16, 7.33, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.543, support = 0.108, residual support = 0.0978: HB3 TRP 49 - QE PHE 95 50.000% * 72.8196% (0.38 0.14 0.13) = 72.820% kept HB3 PHE 59 - QE PHE 95 50.000% * 27.1804% (0.99 0.02 0.02) = 27.180% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 128 (2.43, 7.33, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.646, support = 1.63, residual support = 4.16: T QE LYS+ 112 - QE PHE 95 14.286% * 85.2711% (0.69 10.00 1.72 2.78) = 85.271% kept HB VAL 107 - QE PHE 95 14.286% * 5.0079% (0.28 1.00 2.50 30.62) = 5.008% kept T HB3 ASP- 62 - QE PHE 95 14.286% * 4.6698% (0.57 10.00 0.11 0.02) = 4.670% kept HB3 PHE 45 - QE PHE 95 14.286% * 2.3965% (0.69 1.00 0.48 2.00) = 2.397% kept HG3 MET 96 - QE PHE 95 14.286% * 1.8916% (0.20 1.00 1.32 11.07) = 1.892% kept HB3 ASP- 86 - QE PHE 95 14.286% * 0.6190% (0.95 1.00 0.09 0.11) = 0.619% HG2 GLU- 29 - QE PHE 95 14.286% * 0.1440% (1.00 1.00 0.02 0.02) = 0.144% Peak 129 (1.70, 7.33, 131.79 ppm): 10 chemical-shift based assignments, quality = 0.836, support = 0.331, residual support = 0.0619: HD2 LYS+ 111 - QE PHE 95 10.000% * 28.0122% (0.69 0.52 0.02) = 28.012% kept HB2 LEU 73 - QE PHE 95 10.000% * 25.2063% (0.92 0.35 0.19) = 25.206% kept QD LYS+ 106 - QE PHE 95 10.000% * 19.5709% (1.00 0.25 0.02) = 19.571% kept QD LYS+ 99 - QE PHE 95 10.000% * 19.0438% (1.00 0.24 0.02) = 19.044% kept HG3 PRO 93 - QE PHE 95 10.000% * 2.6341% (0.38 0.09 0.02) = 2.634% kept QD LYS+ 102 - QE PHE 95 10.000% * 2.1339% (0.22 0.12 0.02) = 2.134% kept HB3 MET 92 - QE PHE 95 10.000% * 1.2663% (0.80 0.02 0.02) = 1.266% kept QG1 ILE 56 - QE PHE 95 10.000% * 0.8320% (0.53 0.02 0.02) = 0.832% HB2 LEU 123 - QE PHE 95 10.000% * 0.6502% (0.41 0.02 0.02) = 0.650% HB3 LYS+ 99 - QE PHE 95 10.000% * 0.6502% (0.41 0.02 0.02) = 0.650% Not enough support, support cutoff is 0.39 Peak unassigned. Peak 130 (1.17, 7.33, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.507, support = 1.39, residual support = 13.0: QG2 VAL 107 - QE PHE 95 16.667% * 35.7122% (0.69 1.00 2.12 30.62) = 35.712% kept T QB ALA 20 - QE PHE 95 16.667% * 19.9517% (0.15 10.00 0.53 0.79) = 19.952% kept HB3 LYS+ 112 - QE PHE 95 16.667% * 16.6629% (0.38 1.00 1.81 2.78) = 16.663% kept QG2 THR 94 - QE PHE 95 16.667% * 10.9679% (0.34 1.00 1.31 12.34) = 10.968% kept HG13 ILE 103 - QE PHE 95 16.667% * 10.1981% (1.00 1.00 0.42 0.54) = 10.198% kept HG2 LYS+ 121 - QE PHE 95 16.667% * 6.5072% (0.45 1.00 0.59 0.84) = 6.507% kept Peak 131 (0.58, 7.33, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.857, support = 1.4, residual support = 1.34: T QD2 LEU 80 - QE PHE 95 14.286% * 38.2900% (0.84 10.00 0.46 0.27) = 38.290% kept QD2 LEU 115 - QE PHE 95 14.286% * 26.2380% (0.87 1.00 3.06 3.81) = 26.238% kept QD1 LEU 63 - QE PHE 95 14.286% * 13.9168% (1.00 1.00 1.41 1.03) = 13.917% kept QD1 LEU 73 - QE PHE 95 14.286% * 11.4489% (1.00 1.00 1.16 0.19) = 11.449% kept QD2 LEU 63 - QE PHE 95 14.286% * 5.5310% (0.53 1.00 1.06 1.03) = 5.531% kept QD1 LEU 104 - QE PHE 95 14.286% * 4.5361% (0.61 1.00 0.76 0.35) = 4.536% kept QG1 VAL 83 - QE PHE 95 14.286% * 0.0392% (0.20 1.00 0.02 0.02) = 0.039% Peak 132 (0.41, 7.33, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.378, support = 1.31, residual support = 3.47: T QD1 LEU 115 - QE PHE 95 33.333% * 80.3115% (0.34 10.00 1.25 3.81) = 80.312% kept QB ALA 64 - QE PHE 95 33.333% * 17.8066% (0.57 1.00 1.67 2.29) = 17.807% kept QG1 VAL 75 - QE PHE 95 33.333% * 1.8819% (0.20 1.00 0.50 0.02) = 1.882% kept Peak 133 (7.62, 7.29, 132.36 ppm): 4 chemical-shift based assignments, quality = 0.809, support = 1.06, residual support = 63.4: O QE PHE 60 - QD PHE 60 25.000% * 96.1723% (0.84 10.0 1.03 65.74) = 96.172% kept HN LEU 63 - QD PHE 60 25.000% * 3.4636% (0.15 1.0 2.00 3.72) = 3.464% kept HZ2 TRP 87 - QD PHE 60 25.000% * 0.2012% (0.90 1.0 0.02 0.35) = 0.201% HD21 ASN 28 - QD PHE 60 25.000% * 0.1629% (0.73 1.0 0.02 0.02) = 0.163% Peak 134 (2.96, 7.29, 132.36 ppm): 7 chemical-shift based assignments, quality = 0.716, support = 3.49, residual support = 64.6: O T HB3 PHE 60 - QD PHE 60 14.286% * 98.3255% (0.73 10.0 10.00 3.54 65.74) = 98.326% kept QE LYS+ 65 - QD PHE 60 14.286% * 1.1565% (0.18 1.0 1.00 0.98 0.50) = 1.156% kept HB2 ASN 35 - QD PHE 60 14.286% * 0.3613% (0.69 1.0 1.00 0.08 0.02) = 0.361% QE LYS+ 106 - QD PHE 60 14.286% * 0.0712% (0.53 1.0 1.00 0.02 0.02) = 0.071% HB2 ASP- 86 - QD PHE 60 14.286% * 0.0462% (0.34 1.0 1.00 0.02 0.02) = 0.046% HB2 PHE 97 - QD PHE 60 14.286% * 0.0209% (0.15 1.0 1.00 0.02 0.02) = 0.021% HB3 TRP 27 - QD PHE 60 14.286% * 0.0183% (0.14 1.0 1.00 0.02 0.02) = 0.018% Peak 138 (0.79, 7.29, 132.36 ppm): 5 chemical-shift based assignments, quality = 0.522, support = 1.47, residual support = 0.876: T QG1 VAL 41 - QD PHE 60 20.000% * 50.1398% (0.18 10.00 1.75 0.87) = 50.140% kept QD1 ILE 56 - QD PHE 60 20.000% * 22.4019% (0.99 1.00 1.38 1.00) = 22.402% kept QD2 LEU 73 - QD PHE 60 20.000% * 16.1820% (0.84 1.00 1.18 0.92) = 16.182% kept HG3 LYS+ 121 - QD PHE 60 20.000% * 9.9532% (0.69 1.00 0.88 0.64) = 9.953% kept HG LEU 31 - QD PHE 60 20.000% * 1.3230% (0.69 1.00 0.12 0.02) = 1.323% kept Peak 139 (0.40, 7.29, 132.36 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 2.88, residual support = 3.89: QB ALA 64 - QD PHE 60 100.000% *100.0000% (0.95 2.88 3.89) = 100.000% kept Peak 140 (8.40, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.963, support = 3.34, residual support = 47.2: HN PHE 97 - QD PHE 97 25.000% * 82.2664% (0.97 3.88 57.31) = 82.266% kept HN LEU 115 - QD PHE 97 25.000% * 17.5699% (0.97 0.83 0.33) = 17.570% kept HN ASP- 113 - QD PHE 97 25.000% * 0.0869% (0.20 0.02 0.02) = 0.087% HN ALA 12 - QD PHE 97 25.000% * 0.0769% (0.18 0.02 0.02) = 0.077% Peak 141 (3.70, 7.13, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.664, support = 0.869, residual support = 1.98: HA ILE 119 - QD PHE 97 14.286% * 54.1298% (0.76 1.11 2.23) = 54.130% kept HA THR 118 - QD PHE 97 14.286% * 25.8200% (0.61 0.67 1.53) = 25.820% kept HA VAL 75 - QD PHE 97 14.286% * 17.8081% (0.53 0.53 2.11) = 17.808% kept HB2 TRP 49 - QD PHE 97 14.286% * 0.8749% (0.69 0.02 0.02) = 0.875% HA ALA 84 - QD PHE 97 14.286% * 0.6200% (0.49 0.02 0.02) = 0.620% HA2 GLY 109 - QD PHE 97 14.286% * 0.3931% (0.31 0.02 0.02) = 0.393% HD3 PRO 58 - QD PHE 97 14.286% * 0.3541% (0.28 0.02 0.11) = 0.354% Peak 142 (2.98, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.9, support = 2.39, residual support = 52.9: O T HB2 PHE 97 - QD PHE 97 20.000% * 90.4753% (0.90 10.0 10.00 2.44 57.31) = 90.475% kept QE LYS+ 106 - QD PHE 97 20.000% * 9.3365% (0.95 1.0 1.00 1.96 11.16) = 9.336% kept HB3 TRP 27 - QD PHE 97 20.000% * 0.0875% (0.87 1.0 1.00 0.02 0.02) = 0.088% HB3 PHE 60 - QD PHE 97 20.000% * 0.0808% (0.80 1.0 1.00 0.02 0.02) = 0.081% QE LYS+ 99 - QD PHE 97 20.000% * 0.0200% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 143 (2.36, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 2.68, residual support = 56.6: O T HB3 PHE 97 - QD PHE 97 20.000% * 98.7139% (1.00 10.0 10.00 2.71 57.31) = 98.714% kept HB2 GLN 116 - QD PHE 97 20.000% * 1.0954% (0.97 1.0 1.00 0.23 0.02) = 1.095% kept HB2 GLU- 100 - QD PHE 97 20.000% * 0.0885% (0.90 1.0 1.00 0.02 0.02) = 0.089% HB2 PRO 58 - QD PHE 97 20.000% * 0.0717% (0.73 1.0 1.00 0.02 0.11) = 0.072% QG GLU- 79 - QD PHE 97 20.000% * 0.0305% (0.31 1.0 1.00 0.02 0.02) = 0.030% Peak 144 (1.10, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 1.56, residual support = 3.3: QG1 VAL 107 - QD PHE 97 20.000% * 67.2811% (0.84 1.65 3.90) = 67.281% kept HG13 ILE 119 - QD PHE 97 20.000% * 30.3416% (0.41 1.51 2.23) = 30.342% kept QG1 VAL 24 - QD PHE 97 20.000% * 0.9789% (1.00 0.02 0.02) = 0.979% HD3 LYS+ 112 - QD PHE 97 20.000% * 0.9595% (0.98 0.02 0.02) = 0.960% HB3 LEU 31 - QD PHE 97 20.000% * 0.4389% (0.45 0.02 0.02) = 0.439% Peak 145 (1.02, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.756, support = 2.53, residual support = 3.44: QD1 ILE 119 - QD PHE 97 25.000% * 37.5543% (0.95 2.45 2.23) = 37.554% kept HB2 LEU 104 - QD PHE 97 25.000% * 32.1083% (0.69 2.88 6.43) = 32.108% kept HB VAL 75 - QD PHE 97 25.000% * 25.4812% (0.61 2.59 2.11) = 25.481% kept QG2 VAL 108 - QD PHE 97 25.000% * 4.8562% (0.53 0.57 0.02) = 4.856% kept Peak 146 (0.20, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.201, support = 1.35, residual support = 1.5: QG2 THR 118 - QD PHE 97 50.000% * 97.5725% (0.20 1.39 1.53) = 97.573% kept QG2 VAL 70 - QD PHE 97 50.000% * 2.4275% (0.34 0.02 0.02) = 2.427% kept Peak 147 (0.40, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.877, support = 0.02, residual support = 0.02: QB ALA 64 - QD PHE 97 50.000% * 85.0969% (1.00 0.02 0.02) = 85.097% kept QB ALA 47 - QD PHE 97 50.000% * 14.9031% (0.18 0.02 0.02) = 14.903% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 148 (8.40, 7.19, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.957, support = 2.0, residual support = 10.1: HN LEU 115 - QD PHE 59 25.000% * 74.4124% (0.97 2.43 13.41) = 74.412% kept HN PHE 97 - QD PHE 59 25.000% * 24.7022% (0.97 0.81 0.44) = 24.702% kept HN ASP- 113 - QD PHE 59 25.000% * 0.7741% (0.20 0.12 0.02) = 0.774% HN ALA 12 - QD PHE 59 25.000% * 0.1113% (0.18 0.02 0.02) = 0.111% Peak 149 (4.37, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.636, support = 1.93, residual support = 29.8: HA PHE 59 - QD PHE 59 14.286% * 54.9447% (0.61 2.98 51.22) = 54.945% kept HA LYS+ 99 - QD PHE 59 14.286% * 15.9508% (0.80 0.66 2.08) = 15.951% kept HA ILE 56 - QD PHE 59 14.286% * 13.8264% (0.61 0.75 9.47) = 13.826% kept HA LEU 123 - QD PHE 59 14.286% * 11.0572% (0.49 0.75 0.02) = 11.057% kept HA ASP- 113 - QD PHE 59 14.286% * 3.7338% (1.00 0.12 0.02) = 3.734% kept HA ASN 35 - QD PHE 59 14.286% * 0.3932% (0.65 0.02 0.02) = 0.393% HA TRP 87 - QD PHE 59 14.286% * 0.0938% (0.15 0.02 0.16) = 0.094% Peak 150 (3.69, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.971, support = 1.79, residual support = 8.45: T HA ILE 119 - QD PHE 59 16.667% * 59.0463% (1.00 10.00 2.04 8.76) = 59.046% kept T HA THR 118 - QD PHE 59 16.667% * 40.4156% (0.95 10.00 1.44 8.11) = 40.416% kept HA ALA 84 - QD PHE 59 16.667% * 0.2245% (0.87 1.00 0.09 0.02) = 0.225% HA VAL 75 - QD PHE 59 16.667% * 0.2149% (0.20 1.00 0.37 0.02) = 0.215% HB2 TRP 49 - QD PHE 59 16.667% * 0.0580% (0.98 1.00 0.02 0.02) = 0.058% HA2 GLY 109 - QD PHE 59 16.667% * 0.0406% (0.69 1.00 0.02 0.02) = 0.041% Peak 151 (3.32, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.957, support = 2.64, residual support = 49.7: O HB2 PHE 59 - QD PHE 59 16.667% * 96.9920% (0.97 10.0 2.70 51.22) = 96.992% kept QB PHE 55 - QD PHE 59 16.667% * 2.7912% (0.76 1.0 0.73 0.02) = 2.791% kept HD3 PRO 68 - QD PHE 59 16.667% * 0.0690% (0.69 1.0 0.02 0.02) = 0.069% HD3 PRO 93 - QD PHE 59 16.667% * 0.0650% (0.65 1.0 0.02 0.02) = 0.065% HB3 CYS 53 - QD PHE 59 16.667% * 0.0451% (0.45 1.0 0.02 0.02) = 0.045% HD2 ARG+ 54 - QD PHE 59 16.667% * 0.0377% (0.38 1.0 0.02 0.02) = 0.038% Peak 152 (3.17, 7.19, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 3.05, residual support = 51.2: O HB3 PHE 59 - QD PHE 59 50.000% * 99.9680% (0.97 10.0 3.05 51.22) = 99.968% kept HB3 TRP 49 - QD PHE 59 50.000% * 0.0320% (0.31 1.0 0.02 0.02) = 0.032% Peak 153 (2.35, 7.19, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.885, support = 1.93, residual support = 22.7: HB2 PRO 58 - QD PHE 59 20.000% * 63.2862% (0.99 2.55 35.69) = 63.286% kept HB2 GLN 116 - QD PHE 59 20.000% * 17.3414% (0.65 1.07 0.25) = 17.341% kept HB3 PHE 97 - QD PHE 59 20.000% * 16.0896% (0.80 0.80 0.44) = 16.090% kept HB2 GLU- 100 - QD PHE 59 20.000% * 3.1710% (0.53 0.24 0.02) = 3.171% kept HG3 GLU- 25 - QD PHE 59 20.000% * 0.1117% (0.22 0.02 0.02) = 0.112% Peak 154 (1.72, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.38, residual support = 8.35: T QG1 ILE 56 - QD PHE 59 16.667% * 85.3578% (0.97 10.00 2.53 9.47) = 85.358% kept HB3 LYS+ 99 - QD PHE 59 16.667% * 8.6107% (1.00 1.00 1.95 2.08) = 8.611% kept HB ILE 89 - QD PHE 59 16.667% * 3.5764% (0.80 1.00 1.01 1.27) = 3.576% kept QD LYS+ 99 - QD PHE 59 16.667% * 1.9340% (0.38 1.00 1.17 2.08) = 1.934% kept HB2 LEU 73 - QD PHE 59 16.667% * 0.3254% (0.20 1.00 0.37 0.10) = 0.325% QD LYS+ 106 - QD PHE 59 16.667% * 0.1957% (0.34 1.00 0.13 0.02) = 0.196% Peak 155 (1.44, 7.19, 131.79 ppm): 13 chemical-shift based assignments, quality = 0.613, support = 1.37, residual support = 7.47: HB3 LEU 115 - QD PHE 59 7.692% * 42.8628% (0.65 1.96 13.41) = 42.863% kept HG LEU 40 - QD PHE 59 7.692% * 17.4232% (0.65 0.80 0.46) = 17.423% kept HG LEU 115 - QD PHE 59 7.692% * 12.1224% (0.15 2.33 13.41) = 12.122% kept HG LEU 73 - QD PHE 59 7.692% * 10.9589% (1.00 0.33 0.10) = 10.959% kept QB ALA 120 - QD PHE 59 7.692% * 5.4010% (0.15 1.04 0.02) = 5.401% kept HG2 LYS+ 102 - QD PHE 59 7.692% * 5.0957% (0.97 0.16 0.02) = 5.096% kept QG LYS+ 66 - QD PHE 59 7.692% * 3.8679% (0.97 0.12 0.02) = 3.868% kept HB3 LEU 67 - QD PHE 59 7.692% * 0.5641% (0.84 0.02 0.02) = 0.564% QB ALA 61 - QD PHE 59 7.692% * 0.4639% (0.69 0.02 0.89) = 0.464% HG LEU 67 - QD PHE 59 7.692% * 0.3553% (0.53 0.02 0.02) = 0.355% HG LEU 80 - QD PHE 59 7.692% * 0.3287% (0.49 0.02 0.02) = 0.329% QB ALA 110 - QD PHE 59 7.692% * 0.3028% (0.45 0.02 0.02) = 0.303% HG12 ILE 19 - QD PHE 59 7.692% * 0.2535% (0.38 0.02 0.02) = 0.253% Peak 156 (1.10, 7.19, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.528, support = 2.34, residual support = 6.57: T HG13 ILE 119 - QD PHE 59 20.000% * 73.4285% (0.41 10.00 3.07 8.76) = 73.429% kept T QG1 VAL 107 - QD PHE 59 20.000% * 22.2402% (0.84 10.00 0.30 0.16) = 22.240% kept HD3 LYS+ 112 - QD PHE 59 20.000% * 4.0726% (0.98 1.00 0.47 2.49) = 4.073% kept QG1 VAL 24 - QD PHE 59 20.000% * 0.1786% (1.00 1.00 0.02 0.02) = 0.179% HB3 LEU 31 - QD PHE 59 20.000% * 0.0801% (0.45 1.00 0.02 0.02) = 0.080% Peak 157 (0.82, 7.19, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.514, support = 0.351, residual support = 0.084: HB3 LEU 104 - QD PHE 59 33.333% * 40.6489% (0.28 0.56 0.18) = 40.649% kept HG3 LYS+ 121 - QD PHE 59 33.333% * 29.8980% (0.38 0.30 0.02) = 29.898% kept QD2 LEU 123 - QD PHE 59 33.333% * 29.4531% (0.98 0.11 0.02) = 29.453% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 158 (0.59, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.93, support = 2.22, residual support = 8.0: QD2 LEU 115 - QD PHE 59 14.286% * 59.3658% (0.98 3.19 13.41) = 59.366% kept QD1 LEU 63 - QD PHE 59 14.286% * 15.3678% (0.92 0.88 0.02) = 15.368% kept QD1 LEU 104 - QD PHE 59 14.286% * 14.7846% (0.80 0.97 0.18) = 14.785% kept QD1 LEU 73 - QD PHE 59 14.286% * 9.4908% (0.92 0.54 0.10) = 9.491% kept QD2 LEU 63 - QD PHE 59 14.286% * 0.4952% (0.34 0.08 0.02) = 0.495% QD2 LEU 80 - QD PHE 59 14.286% * 0.3664% (0.97 0.02 0.02) = 0.366% QG1 VAL 83 - QD PHE 59 14.286% * 0.1295% (0.34 0.02 0.02) = 0.129% Peak 159 (0.43, 7.19, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.827, support = 2.85, residual support = 13.3: T QD1 LEU 115 - QD PHE 59 33.333% * 99.0258% (0.84 10.00 2.88 13.41) = 99.026% kept QB ALA 64 - QD PHE 59 33.333% * 0.8975% (0.15 1.00 0.98 0.72) = 0.897% QG1 VAL 75 - QD PHE 59 33.333% * 0.0767% (0.65 1.00 0.02 0.02) = 0.077% Peak 160 (4.14, 7.26, 128.86 ppm): 8 chemical-shift based assignments, quality = 0.734, support = 1.41, residual support = 12.1: T HA LEU 115 - QE PHE 59 12.500% * 89.9170% (0.73 10.00 1.49 13.41) = 89.917% kept HA GLU- 114 - QE PHE 59 12.500% * 7.8294% (1.00 1.00 0.94 0.33) = 7.829% kept T HA ARG+ 54 - QE PHE 59 12.500% * 1.5823% (0.20 10.00 0.10 0.02) = 1.582% kept HA1 GLY 101 - QE PHE 59 12.500% * 0.1630% (0.98 1.00 0.02 0.02) = 0.163% HA ALA 34 - QE PHE 59 12.500% * 0.1442% (0.87 1.00 0.02 0.02) = 0.144% HA THR 26 - QE PHE 59 12.500% * 0.1331% (0.80 1.00 0.02 0.02) = 0.133% HA CYS 53 - QE PHE 59 12.500% * 0.1167% (0.18 1.00 0.08 0.02) = 0.117% HA ASN 28 - QE PHE 59 12.500% * 0.1142% (0.69 1.00 0.02 0.02) = 0.114% Peak 161 (3.88, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.942, support = 1.81, residual support = 8.07: T HB THR 118 - QE PHE 59 16.667% * 99.5995% (0.95 10.00 1.81 8.11) = 99.599% kept QB SER 13 - QE PHE 59 16.667% * 0.1872% (0.41 1.00 0.08 0.02) = 0.187% HA ILE 89 - QE PHE 59 16.667% * 0.0705% (0.61 1.00 0.02 1.27) = 0.070% HB3 SER 37 - QE PHE 59 16.667% * 0.0705% (0.61 1.00 0.02 0.02) = 0.070% HB THR 39 - QE PHE 59 16.667% * 0.0521% (0.45 1.00 0.02 0.02) = 0.052% HB3 SER 82 - QE PHE 59 16.667% * 0.0203% (0.18 1.00 0.02 0.02) = 0.020% Peak 162 (2.42, 7.26, 128.86 ppm): 7 chemical-shift based assignments, quality = 0.922, support = 1.12, residual support = 1.54: QE LYS+ 112 - QE PHE 59 14.286% * 57.5010% (1.00 1.58 2.49) = 57.501% kept HB3 PHE 45 - QE PHE 59 14.286% * 18.2308% (1.00 0.50 0.10) = 18.231% kept HB VAL 107 - QE PHE 59 14.286% * 17.5842% (0.80 0.60 0.16) = 17.584% kept HG2 GLU- 29 - QE PHE 59 14.286% * 2.4845% (0.61 0.11 0.02) = 2.484% kept HB3 ASP- 62 - QE PHE 59 14.286% * 2.4034% (0.14 0.49 2.33) = 2.403% kept HB3 ASP- 86 - QE PHE 59 14.286% * 1.6144% (0.45 0.10 0.02) = 1.614% kept QG GLN 32 - QE PHE 59 14.286% * 0.1817% (0.25 0.02 0.02) = 0.182% Peak 163 (2.27, 7.26, 128.86 ppm): 9 chemical-shift based assignments, quality = 0.854, support = 1.89, residual support = 4.51: HG12 ILE 119 - QE PHE 59 11.111% * 49.2190% (0.73 2.99 8.76) = 49.219% kept HB2 ASP- 44 - QE PHE 59 11.111% * 28.0513% (0.99 1.25 0.56) = 28.051% kept HB3 PHE 72 - QE PHE 59 11.111% * 10.9475% (1.00 0.48 0.02) = 10.947% kept QG GLU- 15 - QE PHE 59 11.111% * 5.0469% (0.95 0.24 0.88) = 5.047% kept QG GLU- 14 - QE PHE 59 11.111% * 4.1882% (1.00 0.18 0.02) = 4.188% kept QG GLN 90 - QE PHE 59 11.111% * 2.0403% (0.98 0.09 0.02) = 2.040% kept QB MET 11 - QE PHE 59 11.111% * 0.2388% (0.53 0.02 0.02) = 0.239% HB2 GLU- 29 - QE PHE 59 11.111% * 0.1548% (0.34 0.02 0.02) = 0.155% HG3 MET 92 - QE PHE 59 11.111% * 0.1132% (0.25 0.02 0.02) = 0.113% Peak 164 (1.11, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.79, support = 2.41, residual support = 5.05: HG13 ILE 119 - QE PHE 59 16.667% * 46.9539% (0.73 3.30 8.76) = 46.954% kept HD3 LYS+ 112 - QE PHE 59 16.667% * 36.9149% (0.95 1.99 2.49) = 36.915% kept QG1 VAL 107 - QE PHE 59 16.667% * 10.7024% (0.53 1.04 0.16) = 10.702% kept QG1 VAL 24 - QE PHE 59 16.667% * 5.0314% (0.87 0.30 0.02) = 5.031% kept HB3 LEU 31 - QE PHE 59 16.667% * 0.2996% (0.76 0.02 0.02) = 0.300% QB ALA 20 - QE PHE 59 16.667% * 0.0978% (0.25 0.02 0.02) = 0.098% Peak 165 (0.60, 7.26, 128.86 ppm): 7 chemical-shift based assignments, quality = 0.803, support = 1.91, residual support = 8.72: T QD2 LEU 115 - QE PHE 59 14.286% * 64.7789% (0.87 10.00 2.68 13.41) = 64.779% kept T QD1 LEU 63 - QE PHE 59 14.286% * 12.2207% (0.53 10.00 0.62 0.02) = 12.221% kept T QD1 LEU 104 - QE PHE 59 14.286% * 11.9380% (1.00 10.00 0.32 0.18) = 11.938% kept T QD1 LEU 73 - QE PHE 59 14.286% * 10.9252% (0.53 10.00 0.56 0.10) = 10.925% kept QD2 LEU 80 - QE PHE 59 14.286% * 0.0670% (0.90 1.00 0.02 0.02) = 0.067% QG1 VAL 83 - QE PHE 59 14.286% * 0.0571% (0.76 1.00 0.02 0.02) = 0.057% QG2 ILE 89 - QE PHE 59 14.286% * 0.0131% (0.18 1.00 0.02 1.27) = 0.013% Peak 166 (0.42, 7.26, 128.86 ppm): 3 chemical-shift based assignments, quality = 0.443, support = 2.55, residual support = 8.72: QD1 LEU 115 - QE PHE 59 33.333% * 63.2742% (0.45 3.14 13.41) = 63.274% kept QB ALA 64 - QE PHE 59 33.333% * 33.4094% (0.45 1.66 0.72) = 33.409% kept QG1 VAL 75 - QE PHE 59 33.333% * 3.3164% (0.28 0.27 0.02) = 3.316% kept Peak 167 (0.24, 7.26, 128.86 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.95, residual support = 8.11: QG2 THR 118 - QE PHE 59 100.000% *100.0000% (0.80 2.95 8.11) = 100.000% kept Peak 168 (7.28, 7.63, 131.92 ppm): 4 chemical-shift based assignments, quality = 0.973, support = 1.02, residual support = 64.4: O QD PHE 60 - QE PHE 60 25.000% * 97.6055% (0.99 10.0 1.03 65.74) = 97.606% kept QE PHE 59 - QE PHE 60 25.000% * 2.1012% (0.28 1.0 0.79 12.76) = 2.101% kept HN LYS+ 81 - QE PHE 60 25.000% * 0.1467% (0.76 1.0 0.02 0.02) = 0.147% HN LYS+ 66 - QE PHE 60 25.000% * 0.1467% (0.76 1.0 0.02 0.38) = 0.147% Peak 169 (2.26, 7.63, 131.92 ppm): 10 chemical-shift based assignments, quality = 0.823, support = 0.867, residual support = 1.04: HB3 PHE 72 - QE PHE 60 10.000% * 42.2688% (0.87 1.27 2.09) = 42.269% kept QG GLU- 14 - QE PHE 60 10.000% * 22.9603% (0.80 0.74 0.10) = 22.960% kept HB2 ASP- 44 - QE PHE 60 10.000% * 19.1398% (0.76 0.65 0.68) = 19.140% kept HG12 ILE 119 - QE PHE 60 10.000% * 11.3972% (0.98 0.30 0.02) = 11.397% kept QG GLU- 15 - QE PHE 60 10.000% * 2.2150% (0.65 0.09 0.14) = 2.215% kept QG GLN 90 - QE PHE 60 10.000% * 0.7110% (0.92 0.02 0.02) = 0.711% HB2 GLU- 29 - QE PHE 60 10.000% * 0.5290% (0.69 0.02 0.02) = 0.529% HG3 MET 92 - QE PHE 60 10.000% * 0.4360% (0.57 0.02 0.02) = 0.436% HB2 ASP- 105 - QE PHE 60 10.000% * 0.1715% (0.22 0.02 0.02) = 0.171% QB MET 11 - QE PHE 60 10.000% * 0.1715% (0.22 0.02 0.02) = 0.171% Peak 170 (1.38, 7.63, 131.92 ppm): 14 chemical-shift based assignments, quality = 0.722, support = 0.712, residual support = 1.14: HB VAL 42 - QE PHE 60 7.143% * 36.8372% (1.00 1.00 1.30 2.54) = 36.837% kept T QB ALA 84 - QE PHE 60 7.143% * 26.9591% (0.25 10.00 0.38 0.02) = 26.959% kept HB2 LYS+ 112 - QE PHE 60 7.143% * 12.0955% (0.92 1.00 0.46 0.37) = 12.095% kept HB3 LEU 73 - QE PHE 60 7.143% * 10.9558% (0.98 1.00 0.39 0.92) = 10.956% kept HG3 LYS+ 65 - QE PHE 60 7.143% * 5.7552% (1.00 1.00 0.20 0.50) = 5.755% kept HD3 LYS+ 121 - QE PHE 60 7.143% * 3.5337% (0.22 1.00 0.56 0.64) = 3.534% kept HB3 LYS+ 74 - QE PHE 60 7.143% * 1.2975% (0.25 1.00 0.18 0.02) = 1.297% kept HG3 LYS+ 33 - QE PHE 60 7.143% * 0.5687% (1.00 1.00 0.02 0.02) = 0.569% HG3 LYS+ 102 - QE PHE 60 7.143% * 0.5500% (0.97 1.00 0.02 0.02) = 0.550% HG3 LYS+ 106 - QE PHE 60 7.143% * 0.4761% (0.84 1.00 0.02 0.02) = 0.476% QB ALA 12 - QE PHE 60 7.143% * 0.4356% (0.76 1.00 0.02 0.02) = 0.436% QB LEU 98 - QE PHE 60 7.143% * 0.2774% (0.49 1.00 0.02 0.02) = 0.277% HB3 PRO 93 - QE PHE 60 7.143% * 0.1585% (0.28 1.00 0.02 0.02) = 0.158% HG LEU 98 - QE PHE 60 7.143% * 0.0998% (0.18 1.00 0.02 0.02) = 0.100% Peak 171 (0.81, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.35, support = 0.846, residual support = 0.868: T QD1 ILE 56 - QE PHE 60 33.333% * 73.6891% (0.20 10.00 0.95 1.00) = 73.689% kept HG3 LYS+ 121 - QE PHE 60 33.333% * 19.8264% (0.73 1.00 0.69 0.64) = 19.826% kept QD2 LEU 123 - QE PHE 60 33.333% * 6.4845% (0.92 1.00 0.18 0.02) = 6.485% kept Peak 172 (0.39, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.646, support = 1.38, residual support = 3.05: QB ALA 64 - QE PHE 60 33.333% * 59.1673% (0.84 1.39 3.89) = 59.167% kept QG1 VAL 42 - QE PHE 60 33.333% * 29.5164% (0.34 1.70 2.54) = 29.516% kept QB ALA 47 - QE PHE 60 33.333% * 11.3162% (0.45 0.50 0.02) = 11.316% kept Peak 173 (2.28, 7.29, 132.36 ppm): 9 chemical-shift based assignments, quality = 0.808, support = 1.4, residual support = 1.02: HB3 PHE 72 - QD PHE 60 11.111% * 37.9554% (0.76 2.13 2.09) = 37.955% kept HB2 ASP- 44 - QD PHE 60 11.111% * 28.9610% (0.87 1.43 0.68) = 28.961% kept QG GLU- 15 - QD PHE 60 11.111% * 14.5796% (0.95 0.66 0.14) = 14.580% kept QG GLU- 14 - QD PHE 60 11.111% * 9.0978% (0.84 0.47 0.10) = 9.098% kept QG GLN 90 - QD PHE 60 11.111% * 6.4250% (0.69 0.40 0.02) = 6.425% kept HG12 ILE 119 - QD PHE 60 11.111% * 2.4000% (0.34 0.30 0.02) = 2.400% kept QB MET 11 - QD PHE 60 11.111% * 0.4180% (0.90 0.02 0.02) = 0.418% HG3 GLU- 36 - QD PHE 60 11.111% * 0.0816% (0.18 0.02 0.02) = 0.082% HG2 MET 92 - QD PHE 60 11.111% * 0.0816% (0.18 0.02 0.02) = 0.082% Peak 174 (6.98, 6.69, 132.41 ppm): 3 chemical-shift based assignments, quality = 0.864, support = 3.08, residual support = 79.1: O QE PHE 72 - QD PHE 72 33.333% * 98.5527% (0.87 10.0 3.12 80.26) = 98.553% kept HD22 ASN 28 - QD PHE 72 33.333% * 1.4189% (0.65 1.0 0.39 0.02) = 1.419% kept HN ALA 47 - QD PHE 72 33.333% * 0.0283% (0.25 1.0 0.02 0.02) = 0.028% Peak 175 (7.30, 6.69, 132.41 ppm): 5 chemical-shift based assignments, quality = 0.846, support = 1.55, residual support = 1.68: HN LYS+ 81 - QD PHE 72 20.000% * 55.4924% (0.99 1.77 1.56) = 55.492% kept QD PHE 60 - QD PHE 72 20.000% * 35.7221% (0.76 1.48 2.09) = 35.722% kept HN LYS+ 66 - QD PHE 72 20.000% * 5.8327% (0.28 0.66 1.14) = 5.833% kept HE3 TRP 27 - QD PHE 72 20.000% * 1.7822% (0.25 0.23 0.02) = 1.782% kept QD PHE 55 - QD PHE 72 20.000% * 1.1707% (0.20 0.19 0.02) = 1.171% kept Peak 176 (7.60, 6.69, 132.41 ppm): 7 chemical-shift based assignments, quality = 0.638, support = 0.882, residual support = 4.78: HN LEU 63 - QD PHE 72 14.286% * 37.4951% (0.80 0.98 11.45) = 37.495% kept HZ2 TRP 87 - QD PHE 72 14.286% * 20.0146% (0.73 0.57 0.13) = 20.015% kept HN ILE 56 - QD PHE 72 14.286% * 15.7395% (0.69 0.48 0.88) = 15.739% kept QE PHE 60 - QD PHE 72 14.286% * 15.6299% (0.18 1.86 2.09) = 15.630% kept HN LYS+ 111 - QD PHE 72 14.286% * 6.8175% (0.31 0.46 0.02) = 6.817% kept HD21 ASN 28 - QD PHE 72 14.286% * 4.0072% (0.90 0.09 0.02) = 4.007% kept HN ALA 84 - QD PHE 72 14.286% * 0.2963% (0.31 0.02 0.29) = 0.296% Peak 177 (9.36, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.971, support = 5.15, residual support = 79.5: HN PHE 72 - QD PHE 72 50.000% * 99.0500% (0.98 5.20 80.26) = 99.050% kept HN LEU 104 - QD PHE 72 50.000% * 0.9500% (0.49 0.10 0.43) = 0.950% Peak 178 (6.70, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.727, support = 2.15, residual support = 80.2: O T HZ PHE 72 - QE PHE 72 33.333% * 52.6465% (0.76 10.0 10.00 1.29 80.26) = 52.646% kept O T QD PHE 72 - QE PHE 72 33.333% * 47.3200% (0.69 10.0 10.00 3.12 80.26) = 47.320% kept QE PHE 45 - QE PHE 72 33.333% * 0.0335% (0.49 1.0 1.00 0.02 0.02) = 0.034% Peak 179 (7.30, 6.99, 130.46 ppm): 5 chemical-shift based assignments, quality = 0.803, support = 1.23, residual support = 1.63: HN LYS+ 81 - QE PHE 72 20.000% * 53.7404% (0.99 1.36 1.56) = 53.740% kept QD PHE 60 - QE PHE 72 20.000% * 29.4010% (0.76 0.97 2.09) = 29.401% kept HN LYS+ 66 - QE PHE 72 20.000% * 15.4143% (0.28 1.39 1.14) = 15.414% kept HE3 TRP 27 - QE PHE 72 20.000% * 1.2868% (0.25 0.13 0.02) = 1.287% kept QD PHE 55 - QE PHE 72 20.000% * 0.1576% (0.20 0.02 0.02) = 0.158% Peak 180 (6.99, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.996, support = 1.28, residual support = 80.1: O QE PHE 72 - HZ PHE 72 33.333% * 99.8639% (1.00 10.0 1.29 80.26) = 99.864% kept HN ALA 47 - HZ PHE 72 33.333% * 0.0881% (0.57 1.0 0.02 0.02) = 0.088% HD22 ASN 28 - HZ PHE 72 33.333% * 0.0480% (0.31 1.0 0.02 0.02) = 0.048% Peak 181 (5.29, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.87, support = 4.25, residual support = 76.4: HA PHE 72 - QD PHE 72 50.000% * 95.1138% (0.90 4.44 80.26) = 95.114% kept HA MET 96 - QD PHE 72 50.000% * 4.8862% (0.34 0.60 2.28) = 4.886% kept Peak 182 (4.83, 6.69, 132.41 ppm): 5 chemical-shift based assignments, quality = 0.717, support = 0.609, residual support = 0.518: HA ASP- 78 - QD PHE 72 20.000% * 52.3993% (0.92 0.70 0.57) = 52.399% kept HA THR 23 - QD PHE 72 20.000% * 29.1433% (0.65 0.55 0.28) = 29.143% kept HA LEU 80 - QD PHE 72 20.000% * 11.6678% (0.28 0.52 1.06) = 11.668% kept HB THR 23 - QD PHE 72 20.000% * 5.2146% (0.18 0.37 0.28) = 5.215% kept HA PHE 45 - QD PHE 72 20.000% * 1.5750% (0.22 0.09 0.02) = 1.575% kept Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 183 (2.85, 6.69, 132.41 ppm): 4 chemical-shift based assignments, quality = 0.782, support = 3.17, residual support = 46.1: T HA ALA 64 - QD PHE 72 25.000% * 79.6251% (0.92 1.0 10.00 3.06 40.65) = 79.625% kept O T HB2 PHE 72 - QD PHE 72 25.000% * 17.0701% (0.20 10.0 10.00 4.10 80.26) = 17.070% kept HB3 ASN 35 - QD PHE 72 25.000% * 1.6902% (0.53 1.0 1.00 0.74 0.02) = 1.690% kept QE LYS+ 66 - QD PHE 72 25.000% * 1.6145% (0.25 1.0 1.00 1.50 1.14) = 1.615% kept Peak 184 (2.27, 6.69, 132.41 ppm): 9 chemical-shift based assignments, quality = 0.972, support = 4.25, residual support = 77.8: O T HB3 PHE 72 - QD PHE 72 11.111% * 96.8182% (0.98 10.0 10.00 4.37 80.26) = 96.818% kept HG12 ILE 119 - QD PHE 72 11.111% * 2.6939% (0.87 1.0 1.00 0.63 3.04) = 2.694% kept QG GLN 90 - QD PHE 72 11.111% * 0.0986% (1.00 1.0 1.00 0.02 0.02) = 0.099% QG GLU- 14 - QD PHE 72 11.111% * 0.0934% (0.95 1.0 1.00 0.02 0.02) = 0.093% HB2 ASP- 44 - QD PHE 72 11.111% * 0.0912% (0.92 1.0 1.00 0.02 0.02) = 0.091% QG GLU- 15 - QD PHE 72 11.111% * 0.0825% (0.84 1.0 1.00 0.02 0.02) = 0.083% HB2 GLU- 29 - QD PHE 72 11.111% * 0.0481% (0.49 1.0 1.00 0.02 0.02) = 0.048% QB MET 11 - QD PHE 72 11.111% * 0.0371% (0.38 1.0 1.00 0.02 0.02) = 0.037% HG3 MET 92 - QD PHE 72 11.111% * 0.0371% (0.38 1.0 1.00 0.02 0.02) = 0.037% Peak 185 (1.39, 6.69, 132.41 ppm): 12 chemical-shift based assignments, quality = 0.688, support = 1.74, residual support = 8.06: T HB VAL 42 - QD PHE 72 8.333% * 34.2518% (0.80 10.00 0.54 2.11) = 34.252% kept HB3 LEU 73 - QD PHE 72 8.333% * 24.6626% (0.73 1.00 4.32 28.73) = 24.663% kept T HB2 LYS+ 112 - QD PHE 72 8.333% * 20.0383% (0.61 10.00 0.42 0.26) = 20.038% kept HB3 LYS+ 74 - QD PHE 72 8.333% * 10.9017% (0.57 1.00 2.45 1.30) = 10.902% kept HB2 LEU 80 - QD PHE 72 8.333% * 5.7568% (0.38 1.00 1.95 1.06) = 5.757% kept HG3 LYS+ 65 - QD PHE 72 8.333% * 3.6985% (0.80 1.00 0.59 0.02) = 3.699% kept QB ALA 12 - QD PHE 72 8.333% * 0.1557% (0.99 1.00 0.02 0.02) = 0.156% HG3 LYS+ 33 - QD PHE 72 8.333% * 0.1363% (0.87 1.00 0.02 0.02) = 0.136% QB LEU 98 - QD PHE 72 8.333% * 0.1312% (0.84 1.00 0.02 0.02) = 0.131% HG3 LYS+ 102 - QD PHE 72 8.333% * 0.1079% (0.69 1.00 0.02 0.02) = 0.108% HD3 LYS+ 121 - QD PHE 72 8.333% * 0.0827% (0.53 1.00 0.02 0.02) = 0.083% HG3 LYS+ 106 - QD PHE 72 8.333% * 0.0765% (0.49 1.00 0.02 0.02) = 0.076% Peak 186 (1.00, 6.69, 132.41 ppm): 8 chemical-shift based assignments, quality = 0.541, support = 1.84, residual support = 7.92: T QD1 ILE 119 - QD PHE 72 12.500% * 43.4205% (0.53 10.00 1.55 3.04) = 43.421% kept T QD1 LEU 67 - QD PHE 72 12.500% * 39.4426% (0.41 10.00 1.80 13.78) = 39.443% kept HB VAL 75 - QD PHE 72 12.500% * 15.1073% (0.98 1.00 2.90 7.61) = 15.107% kept HG3 LYS+ 74 - QD PHE 72 12.500% * 1.1835% (0.22 1.00 1.00 1.30) = 1.183% kept QD2 LEU 40 - QD PHE 72 12.500% * 0.7703% (0.45 1.00 0.32 0.02) = 0.770% QG2 ILE 103 - QD PHE 72 12.500% * 0.0328% (0.31 1.00 0.02 0.19) = 0.033% HB2 LEU 104 - QD PHE 72 12.500% * 0.0265% (0.25 1.00 0.02 0.43) = 0.027% QG2 VAL 108 - QD PHE 72 12.500% * 0.0164% (0.15 1.00 0.02 0.10) = 0.016% Peak 187 (0.79, 6.69, 132.41 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 4.34, residual support = 18.8: QD2 LEU 73 - QD PHE 72 16.667% * 64.5318% (0.95 5.97 28.73) = 64.532% kept QD1 ILE 56 - QD PHE 72 16.667% * 17.8828% (0.99 1.58 0.88) = 17.883% kept HG LEU 31 - QD PHE 72 16.667% * 13.5539% (0.84 1.42 1.06) = 13.554% kept HG3 LYS+ 121 - QD PHE 72 16.667% * 2.7733% (0.53 0.46 0.02) = 2.773% kept QG1 VAL 43 - QD PHE 72 16.667% * 0.7003% (0.15 0.40 0.02) = 0.700% QG1 VAL 41 - QD PHE 72 16.667% * 0.5579% (0.28 0.18 0.02) = 0.558% Peak 188 (0.41, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 5.68, residual support = 40.6: T QB ALA 64 - QD PHE 72 50.000% * 99.9781% (0.80 10.00 5.68 40.65) = 99.978% kept QD1 LEU 115 - QD PHE 72 50.000% * 0.0219% (0.18 1.00 0.02 0.18) = 0.022% Peak 189 (0.20, 6.69, 132.41 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 3.03, residual support = 37.3: T QG2 VAL 70 - QD PHE 72 100.000% *100.0000% (0.65 10.00 3.03 37.29) = 100.000% kept Peak 190 (2.86, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.46, support = 3.46, residual support = 33.5: T HA ALA 64 - QE PHE 72 33.333% * 82.0686% (0.38 10.00 3.94 40.65) = 82.069% kept QE LYS+ 66 - QE PHE 72 33.333% * 13.5492% (0.80 1.00 1.55 1.14) = 13.549% kept HB3 ASN 35 - QE PHE 72 33.333% * 4.3822% (0.99 1.00 0.40 0.02) = 4.382% kept Peak 191 (2.21, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.981, support = 3.04, residual support = 29.5: T HB VAL 70 - QE PHE 72 12.500% * 78.8237% (0.99 10.00 3.73 37.29) = 78.824% kept T QG GLN 17 - QE PHE 72 12.500% * 17.1882% (0.97 10.00 0.45 0.10) = 17.188% kept HB2 MET 96 - QE PHE 72 12.500% * 2.4910% (0.84 1.00 0.75 2.28) = 2.491% kept HB2 GLU- 25 - QE PHE 72 12.500% * 1.4181% (0.90 1.00 0.40 0.02) = 1.418% kept HG2 GLU- 100 - QE PHE 72 12.500% * 0.0298% (0.38 1.00 0.02 0.02) = 0.030% HB3 ASP- 76 - QE PHE 72 12.500% * 0.0245% (0.31 1.00 0.02 0.02) = 0.025% HB2 ASP- 105 - QE PHE 72 12.500% * 0.0123% (0.15 1.00 0.02 0.02) = 0.012% HB2 LYS+ 38 - QE PHE 72 12.500% * 0.0123% (0.15 1.00 0.02 0.02) = 0.012% Peak 192 (1.99, 6.99, 130.46 ppm): 10 chemical-shift based assignments, quality = 0.502, support = 2.37, residual support = 10.7: T HB2 LEU 67 - QE PHE 72 10.000% * 76.8857% (0.45 10.00 2.78 13.78) = 76.886% kept HG2 PRO 68 - QE PHE 72 10.000% * 8.6270% (0.80 1.00 1.26 0.42) = 8.627% kept HB ILE 19 - QE PHE 72 10.000% * 8.3165% (0.73 1.00 1.34 1.12) = 8.316% kept HB2 LEU 115 - QE PHE 72 10.000% * 2.8593% (0.84 1.00 0.40 0.18) = 2.859% kept HB3 GLU- 25 - QE PHE 72 10.000% * 1.4210% (0.31 1.00 0.54 0.02) = 1.421% kept HB VAL 18 - QE PHE 72 10.000% * 0.5910% (0.22 1.00 0.31 0.02) = 0.591% QB GLU- 114 - QE PHE 72 10.000% * 0.5781% (0.65 1.00 0.10 0.02) = 0.578% HB2 GLN 17 - QE PHE 72 10.000% * 0.5427% (0.18 1.00 0.36 0.10) = 0.543% HG3 PRO 58 - QE PHE 72 10.000% * 0.1488% (0.87 1.00 0.02 0.02) = 0.149% QB GLU- 15 - QE PHE 72 10.000% * 0.0300% (0.18 1.00 0.02 0.02) = 0.030% Peak 193 (1.41, 6.99, 130.46 ppm): 11 chemical-shift based assignments, quality = 0.743, support = 1.52, residual support = 3.17: HB3 LYS+ 74 - QE PHE 72 9.091% * 24.5950% (0.90 1.68 1.30) = 24.595% kept HG12 ILE 19 - QE PHE 72 9.091% * 19.3537% (0.84 1.42 1.12) = 19.354% kept HB3 LEU 67 - QE PHE 72 9.091% * 16.4859% (0.38 2.69 13.78) = 16.486% kept HG LEU 80 - QE PHE 72 9.091% * 15.7304% (0.73 1.32 1.06) = 15.730% kept HB2 LEU 80 - QE PHE 72 9.091% * 12.9024% (0.99 0.80 1.06) = 12.902% kept QG LYS+ 66 - QE PHE 72 9.091% * 4.9242% (0.22 1.35 1.14) = 4.924% kept HD3 LYS+ 121 - QE PHE 72 9.091% * 4.3680% (0.92 0.29 0.02) = 4.368% kept QB ALA 61 - QE PHE 72 9.091% * 1.0563% (0.53 0.12 0.02) = 1.056% kept QB ALA 110 - QE PHE 72 9.091% * 0.2499% (0.76 0.02 0.02) = 0.250% QB LEU 98 - QE PHE 72 9.091% * 0.2115% (0.65 0.02 0.02) = 0.212% QB ALA 12 - QE PHE 72 9.091% * 0.1227% (0.38 0.02 0.02) = 0.123% Peak 194 (1.00, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.51, support = 2.41, residual support = 8.49: T QD1 LEU 67 - QE PHE 72 12.500% * 46.9257% (0.41 10.00 3.51 13.78) = 46.926% kept T QD1 ILE 119 - QE PHE 72 12.500% * 42.0385% (0.53 10.00 1.40 3.04) = 42.039% kept HB VAL 75 - QE PHE 72 12.500% * 9.8302% (0.98 1.00 1.76 7.61) = 9.830% kept HG3 LYS+ 74 - QE PHE 72 12.500% * 0.7072% (0.22 1.00 0.56 1.30) = 0.707% QG2 VAL 108 - QE PHE 72 12.500% * 0.3835% (0.15 1.00 0.44 0.10) = 0.384% QD2 LEU 40 - QE PHE 72 12.500% * 0.0512% (0.45 1.00 0.02 0.02) = 0.051% QG2 ILE 103 - QE PHE 72 12.500% * 0.0352% (0.31 1.00 0.02 0.19) = 0.035% HB2 LEU 104 - QE PHE 72 12.500% * 0.0285% (0.25 1.00 0.02 0.43) = 0.028% Peak 196 (0.89, 6.99, 130.46 ppm): 5 chemical-shift based assignments, quality = 0.621, support = 3.27, residual support = 13.4: HB3 LEU 63 - QE PHE 72 20.000% * 60.2366% (0.73 3.84 11.45) = 60.237% kept QG1 VAL 70 - QE PHE 72 20.000% * 17.4371% (0.18 4.60 37.29) = 17.437% kept QG1 VAL 108 - QE PHE 72 20.000% * 12.9108% (0.99 0.60 0.10) = 12.911% kept QG1 VAL 18 - QE PHE 72 20.000% * 5.8929% (0.25 1.09 0.02) = 5.893% kept QD1 LEU 40 - QE PHE 72 20.000% * 3.5226% (0.31 0.53 0.02) = 3.523% kept Peak 197 (0.58, 6.99, 130.46 ppm): 7 chemical-shift based assignments, quality = 0.862, support = 3.01, residual support = 14.5: QD1 LEU 63 - QE PHE 72 14.286% * 34.0841% (0.98 3.58 11.45) = 34.084% kept QD1 LEU 73 - QE PHE 72 14.286% * 26.9800% (0.98 2.83 28.73) = 26.980% kept QD2 LEU 63 - QE PHE 72 14.286% * 24.3197% (0.69 3.65 11.45) = 24.320% kept QD2 LEU 115 - QE PHE 72 14.286% * 6.9181% (0.73 0.98 0.18) = 6.918% kept QD2 LEU 80 - QE PHE 72 14.286% * 6.7261% (0.69 1.01 1.06) = 6.726% kept QD1 LEU 104 - QE PHE 72 14.286% * 0.9380% (0.45 0.22 0.43) = 0.938% QG2 VAL 41 - QE PHE 72 14.286% * 0.0340% (0.18 0.02 0.02) = 0.034% Peak 198 (0.38, 6.99, 130.46 ppm): 4 chemical-shift based assignments, quality = 0.68, support = 4.72, residual support = 39.2: QB ALA 64 - QE PHE 72 25.000% * 96.2301% (0.69 4.90 40.65) = 96.230% kept QG1 VAL 42 - QE PHE 72 25.000% * 2.3006% (0.49 0.17 2.11) = 2.301% kept QB ALA 47 - QE PHE 72 25.000% * 1.3562% (0.61 0.08 0.02) = 1.356% kept HG2 LYS+ 112 - QE PHE 72 25.000% * 0.1132% (0.20 0.02 0.26) = 0.113% Peak 199 (0.19, 6.99, 130.46 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 5.1, residual support = 37.3: T QG2 VAL 70 - QE PHE 72 100.000% *100.0000% (0.90 10.00 5.10 37.29) = 100.000% kept Peak 200 (2.85, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.645, support = 2.93, residual support = 37.4: T HA ALA 64 - HZ PHE 72 33.333% * 91.8830% (0.65 10.00 3.08 40.65) = 91.883% kept QE LYS+ 66 - HZ PHE 72 33.333% * 5.5808% (0.53 1.00 1.49 1.14) = 5.581% kept HB3 ASN 35 - HZ PHE 72 33.333% * 2.5362% (0.84 1.00 0.43 0.02) = 2.536% kept Peak 201 (2.20, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.836, support = 2.37, residual support = 21.5: T HB VAL 70 - HZ PHE 72 16.667% * 56.1125% (0.92 10.00 3.36 37.29) = 56.112% kept T HB2 MET 96 - HZ PHE 72 16.667% * 23.9496% (0.53 10.00 1.50 2.28) = 23.950% kept T QG GLN 17 - HZ PHE 72 16.667% * 18.7185% (0.97 10.00 0.64 0.10) = 18.718% kept HB2 GLU- 25 - HZ PHE 72 16.667% * 1.1872% (1.00 1.00 0.39 0.02) = 1.187% kept HB2 LYS+ 38 - HZ PHE 72 16.667% * 0.0228% (0.38 1.00 0.02 0.02) = 0.023% HG2 GLU- 100 - HZ PHE 72 16.667% * 0.0094% (0.15 1.00 0.02 0.02) = 0.009% Peak 202 (1.99, 6.71, 127.90 ppm): 10 chemical-shift based assignments, quality = 0.514, support = 2.24, residual support = 10.1: T HB2 LEU 67 - HZ PHE 72 10.000% * 72.4405% (0.45 10.00 2.67 13.78) = 72.440% kept HB ILE 19 - HZ PHE 72 10.000% * 8.5530% (0.73 1.00 1.46 1.12) = 8.553% kept HG2 PRO 68 - HZ PHE 72 10.000% * 8.1212% (0.80 1.00 1.26 0.42) = 8.121% kept HB2 LEU 115 - HZ PHE 72 10.000% * 6.5666% (0.84 1.00 0.97 0.18) = 6.567% kept HB3 GLU- 25 - HZ PHE 72 10.000% * 1.3590% (0.31 1.00 0.55 0.02) = 1.359% kept HB VAL 18 - HZ PHE 72 10.000% * 1.2087% (0.22 1.00 0.67 0.02) = 1.209% kept QB GLU- 114 - HZ PHE 72 10.000% * 0.9375% (0.65 1.00 0.18 0.02) = 0.938% HB2 GLN 17 - HZ PHE 72 10.000% * 0.6450% (0.18 1.00 0.46 0.10) = 0.645% HG3 PRO 58 - HZ PHE 72 10.000% * 0.1402% (0.87 1.00 0.02 0.02) = 0.140% QB GLU- 15 - HZ PHE 72 10.000% * 0.0283% (0.18 1.00 0.02 0.02) = 0.028% Peak 203 (1.41, 6.71, 127.90 ppm): 11 chemical-shift based assignments, quality = 0.769, support = 1.61, residual support = 3.0: HB3 LYS+ 74 - HZ PHE 72 9.091% * 28.9588% (0.90 2.04 1.30) = 28.959% kept HG12 ILE 19 - HZ PHE 72 9.091% * 20.1925% (0.84 1.52 1.12) = 20.193% kept HB2 LEU 80 - HZ PHE 72 9.091% * 15.4478% (0.99 0.98 1.06) = 15.448% kept HB3 LEU 67 - HZ PHE 72 9.091% * 14.9506% (0.38 2.51 13.78) = 14.951% kept HG LEU 80 - HZ PHE 72 9.091% * 12.4288% (0.73 1.08 1.06) = 12.429% kept QG LYS+ 66 - HZ PHE 72 9.091% * 3.7712% (0.22 1.07 1.14) = 3.771% kept HD3 LYS+ 121 - HZ PHE 72 9.091% * 3.5166% (0.92 0.24 0.02) = 3.517% kept QB ALA 110 - HZ PHE 72 9.091% * 0.2424% (0.76 0.02 0.02) = 0.242% QB LEU 98 - HZ PHE 72 9.091% * 0.2052% (0.65 0.02 0.02) = 0.205% QB ALA 61 - HZ PHE 72 9.091% * 0.1669% (0.53 0.02 0.02) = 0.167% QB ALA 12 - HZ PHE 72 9.091% * 0.1190% (0.38 0.02 0.02) = 0.119% Peak 204 (1.00, 6.71, 127.90 ppm): 8 chemical-shift based assignments, quality = 0.752, support = 2.47, residual support = 8.2: T HB VAL 75 - HZ PHE 72 12.500% * 57.2972% (0.98 10.00 2.70 7.61) = 57.297% kept T QD1 LEU 67 - HZ PHE 72 12.500% * 24.0314% (0.41 10.00 3.01 13.78) = 24.031% kept T QD1 ILE 119 - HZ PHE 72 12.500% * 17.3934% (0.53 10.00 1.13 3.04) = 17.393% kept HG3 LYS+ 74 - HZ PHE 72 12.500% * 0.6253% (0.22 1.00 0.96 1.30) = 0.625% QD2 LEU 40 - HZ PHE 72 12.500% * 0.4339% (0.45 1.00 0.33 0.02) = 0.434% QG2 VAL 108 - HZ PHE 72 12.500% * 0.1860% (0.15 1.00 0.41 0.10) = 0.186% QG2 ILE 103 - HZ PHE 72 12.500% * 0.0180% (0.31 1.00 0.02 0.19) = 0.018% HB2 LEU 104 - HZ PHE 72 12.500% * 0.0146% (0.25 1.00 0.02 0.43) = 0.015% Peak 205 (0.88, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.767, support = 2.65, residual support = 18.2: T HB3 LEU 63 - HZ PHE 72 16.667% * 67.7085% (0.95 10.00 2.63 11.45) = 67.709% kept T QG1 VAL 70 - HZ PHE 72 16.667% * 26.8635% (0.38 10.00 2.85 37.29) = 26.863% kept QD1 LEU 71 - HZ PHE 72 16.667% * 2.3691% (0.20 1.00 3.35 16.44) = 2.369% kept QG1 VAL 108 - HZ PHE 72 16.667% * 1.8610% (0.84 1.00 0.62 0.10) = 1.861% kept QG1 VAL 18 - HZ PHE 72 16.667% * 1.1837% (0.49 1.00 0.68 0.02) = 1.184% kept QD1 LEU 123 - HZ PHE 72 16.667% * 0.0142% (0.20 1.00 0.02 0.02) = 0.014% Peak 206 (0.58, 6.71, 127.90 ppm): 7 chemical-shift based assignments, quality = 0.876, support = 2.27, residual support = 15.8: QD1 LEU 63 - HZ PHE 72 14.286% * 33.0986% (0.98 2.49 11.45) = 33.099% kept QD1 LEU 73 - HZ PHE 72 14.286% * 32.0298% (0.98 2.41 28.73) = 32.030% kept QD2 LEU 63 - HZ PHE 72 14.286% * 24.1150% (0.69 2.59 11.45) = 24.115% kept QD2 LEU 80 - HZ PHE 72 14.286% * 5.1629% (0.69 0.55 1.06) = 5.163% kept QD2 LEU 115 - HZ PHE 72 14.286% * 4.2355% (0.73 0.43 0.18) = 4.235% kept QD1 LEU 104 - HZ PHE 72 14.286% * 1.3106% (0.45 0.22 0.43) = 1.311% kept QG2 VAL 41 - HZ PHE 72 14.286% * 0.0475% (0.18 0.02 0.02) = 0.048% Peak 207 (0.19, 6.71, 127.90 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 4.92, residual support = 37.3: T QG2 VAL 70 - HZ PHE 72 100.000% *100.0000% (0.90 10.00 4.92 37.29) = 100.000% kept Peak 208 (10.56, 7.75, 128.42 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 1.66, residual support = 64.7: O HE1 TRP 87 - HD1 TRP 87 100.000% *100.0000% (0.98 10.0 1.66 64.71) = 100.000% kept Peak 209 (10.56, 7.61, 114.70 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 64.7: O HE1 TRP 87 - HZ2 TRP 87 50.000% * 99.9913% (0.98 10.0 1.00 64.71) = 99.991% kept HE1 TRP 87 - HN ILE 56 50.000% * 0.0087% (0.04 1.0 0.02 1.49) = 0.009% Peak 210 (7.13, 7.71, 120.66 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 1.05, residual support = 64.6: O T HZ3 TRP 87 - HE3 TRP 87 33.333% * 99.8601% (0.98 10.0 10.00 1.05 64.71) = 99.860% kept QD PHE 97 - HE3 TRP 87 33.333% * 0.1017% (1.00 1.0 1.00 0.02 0.02) = 0.102% HE3 TRP 49 - HE3 TRP 87 33.333% * 0.0382% (0.38 1.0 1.00 0.02 0.02) = 0.038% Peak 211 (7.61, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.964, support = 0.98, residual support = 62.1: O HZ2 TRP 87 - HH2 TRP 87 20.000% * 95.8718% (0.99 10.0 1.00 64.71) = 95.872% kept HN LEU 63 - HH2 TRP 87 20.000% * 2.0379% (0.41 1.0 0.51 1.06) = 2.038% kept HN ILE 56 - HH2 TRP 87 20.000% * 1.8065% (0.31 1.0 0.61 1.49) = 1.806% kept HD21 ASN 28 - HH2 TRP 87 20.000% * 0.1896% (0.98 1.0 0.02 0.30) = 0.190% QE PHE 60 - HH2 TRP 87 20.000% * 0.0942% (0.49 1.0 0.02 0.35) = 0.094% Peak 212 (7.22, 7.61, 114.70 ppm): 6 chemical-shift based assignments, quality = 0.894, support = 0.997, residual support = 64.5: O HH2 TRP 87 - HZ2 TRP 87 16.667% * 99.7330% (0.90 10.0 1.00 64.71) = 99.733% kept HN HIS 122 - HZ2 TRP 87 16.667% * 0.1858% (0.84 1.0 0.02 0.02) = 0.186% HN PHE 59 - HZ2 TRP 87 16.667% * 0.0618% (0.28 1.0 0.02 0.16) = 0.062% HH2 TRP 87 - HN ILE 56 16.667% * 0.0087% (0.04 1.0 0.02 1.49) = 0.009% HN HIS 122 - HN ILE 56 16.667% * 0.0081% (0.04 1.0 0.02 0.02) = 0.008% HN PHE 59 - HN ILE 56 16.667% * 0.0027% (0.01 1.0 0.02 9.47) = 0.003% Peak 213 (6.74, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.781, support = 0.728, residual support = 4.81: HZ2 TRP 27 - HZ2 TRP 87 25.000% * 87.9272% (0.87 0.75 5.45) = 87.927% kept HZ PHE 72 - HZ2 TRP 87 25.000% * 11.9529% (0.15 0.57 0.13) = 11.953% kept HZ2 TRP 27 - HN ILE 56 25.000% * 0.1018% (0.04 0.02 0.02) = 0.102% HZ PHE 72 - HN ILE 56 25.000% * 0.0181% (0.01 0.02 0.88) = 0.018% Peak 214 (7.35, 7.13, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.77, support = 0.111, residual support = 0.0583: HD2 HIS 22 - HZ3 TRP 87 14.286% * 49.1147% (0.92 0.15 0.02) = 49.115% kept HN THR 23 - HZ3 TRP 87 14.286% * 18.1511% (0.53 0.10 0.02) = 18.151% kept HD21 ASN 35 - HZ3 TRP 87 14.286% * 15.3452% (0.53 0.08 0.27) = 15.345% kept HD1 TRP 49 - HZ3 TRP 87 14.286% * 6.8149% (0.99 0.02 0.02) = 6.815% kept HN LEU 67 - HZ3 TRP 87 14.286% * 6.1664% (0.90 0.02 0.02) = 6.166% kept QE PHE 95 - HZ3 TRP 87 14.286% * 3.3468% (0.49 0.02 0.02) = 3.347% kept QD PHE 55 - HZ3 TRP 87 14.286% * 1.0609% (0.15 0.02 0.02) = 1.061% kept Not enough support, support cutoff is 0.39 Peak unassigned. Peak 215 (8.29, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.556, support = 2.58, residual support = 9.41: HN ASP- 86 - HD1 TRP 87 25.000% * 53.5448% (0.38 3.68 17.15) = 53.545% kept HN GLU- 29 - HD1 TRP 87 25.000% * 43.3054% (0.80 1.39 0.52) = 43.305% kept HN GLN 30 - HD1 TRP 87 25.000% * 2.7416% (0.31 0.23 0.02) = 2.742% kept HN VAL 18 - HD1 TRP 87 25.000% * 0.4082% (0.53 0.02 0.02) = 0.408% Peak 216 (-0.01, 7.23, 124.80 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.792, residual support = 2.01: QD1 LEU 31 - HH2 TRP 87 100.000% *100.0000% (0.80 0.79 2.01) = 100.000% kept Peak 217 (0.56, 7.23, 124.80 ppm): 8 chemical-shift based assignments, quality = 0.731, support = 1.02, residual support = 0.767: QD2 LEU 63 - HH2 TRP 87 12.500% * 45.5600% (0.98 1.00 1.31 1.06) = 45.560% kept QD1 LEU 63 - HH2 TRP 87 12.500% * 19.0067% (0.45 1.00 1.19 1.06) = 19.007% kept QD2 LEU 98 - HH2 TRP 87 12.500% * 14.0157% (0.53 1.00 0.75 0.52) = 14.016% kept QG2 VAL 41 - HH2 TRP 87 12.500% * 12.5822% (0.73 1.00 0.49 0.02) = 12.582% kept QD1 LEU 73 - HH2 TRP 87 12.500% * 7.1079% (0.45 1.00 0.45 0.10) = 7.108% kept T QD2 LEU 115 - HH2 TRP 87 12.500% * 1.2441% (0.18 10.00 0.02 0.02) = 1.244% kept QD1 LEU 80 - HH2 TRP 87 12.500% * 0.3738% (0.53 1.00 0.02 0.02) = 0.374% QD2 LEU 80 - HH2 TRP 87 12.500% * 0.1096% (0.15 1.00 0.02 0.02) = 0.110% Peak 218 (0.72, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.744, support = 0.435, residual support = 0.474: QD1 LEU 98 - HH2 TRP 87 20.000% * 91.3507% (0.76 0.47 0.52) = 91.351% kept QD2 LEU 104 - HH2 TRP 87 20.000% * 3.6584% (0.73 0.02 0.02) = 3.658% kept QD1 ILE 19 - HH2 TRP 87 20.000% * 2.8523% (0.57 0.02 0.02) = 2.852% kept QG2 THR 46 - HH2 TRP 87 20.000% * 1.2562% (0.25 0.02 0.02) = 1.256% kept QG2 VAL 18 - HH2 TRP 87 20.000% * 0.8823% (0.18 0.02 0.02) = 0.882% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 220 (3.41, 7.71, 120.66 ppm): 2 chemical-shift based assignments, quality = 0.988, support = 3.4, residual support = 64.1: O T HB2 TRP 87 - HE3 TRP 87 50.000% * 99.0099% (1.00 10.0 10.00 3.43 64.71) = 99.010% kept T HB2 PHE 60 - HE3 TRP 87 50.000% * 0.9901% (1.00 1.0 10.00 0.02 0.35) = 0.990% Peak 221 (0.96, 7.71, 120.66 ppm): 7 chemical-shift based assignments, quality = 0.926, support = 0.296, residual support = 0.164: T QD1 ILE 103 - HE3 TRP 87 14.286% * 94.4486% (0.95 10.00 0.31 0.16) = 94.449% kept QG2 ILE 119 - HE3 TRP 87 14.286% * 2.7489% (1.00 1.00 0.08 0.33) = 2.749% kept QG2 ILE 103 - HE3 TRP 87 14.286% * 1.7538% (0.28 1.00 0.19 0.16) = 1.754% kept QD2 LEU 71 - HE3 TRP 87 14.286% * 0.5630% (0.87 1.00 0.02 0.02) = 0.563% HG3 LYS+ 74 - HE3 TRP 87 14.286% * 0.2436% (0.38 1.00 0.02 0.02) = 0.244% QD1 LEU 67 - HE3 TRP 87 14.286% * 0.1284% (0.20 1.00 0.02 0.02) = 0.128% QD2 LEU 40 - HE3 TRP 87 14.286% * 0.1137% (0.18 1.00 0.02 0.02) = 0.114% Not enough support, support cutoff is 0.39 Peak unassigned. Peak 222 (4.35, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 3.21, residual support = 51.9: HA TRP 87 - HD1 TRP 87 25.000% * 80.1148% (0.80 3.83 64.71) = 80.115% kept HA PHE 59 - HD1 TRP 87 25.000% * 19.3142% (0.97 0.77 0.16) = 19.314% kept HA LYS+ 99 - HD1 TRP 87 25.000% * 0.3560% (0.15 0.09 0.02) = 0.356% HA ASP- 113 - HD1 TRP 87 25.000% * 0.2150% (0.41 0.02 0.02) = 0.215% Peak 223 (3.79, 7.75, 128.42 ppm): 5 chemical-shift based assignments, quality = 0.651, support = 2.41, residual support = 4.32: T HA LYS+ 38 - HD1 TRP 87 20.000% * 50.3743% (0.90 10.00 0.95 0.72) = 50.374% kept T HA VAL 83 - HD1 TRP 87 20.000% * 48.4382% (0.41 10.00 3.98 8.17) = 48.438% kept T HA GLU- 100 - HD1 TRP 87 20.000% * 0.5282% (0.45 10.00 0.02 0.02) = 0.528% T HA VAL 24 - HD1 TRP 87 20.000% * 0.4422% (0.38 10.00 0.02 0.02) = 0.442% HD2 PRO 58 - HD1 TRP 87 20.000% * 0.2171% (0.34 1.00 0.11 0.02) = 0.217% Peak 224 (3.41, 7.75, 128.42 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 2.88, residual support = 47.3: O HB2 TRP 87 - HD1 TRP 87 50.000% * 72.9271% (1.00 10.0 1.00 3.68 64.71) = 72.927% kept T HB2 PHE 60 - HD1 TRP 87 50.000% * 27.0729% (1.00 1.0 10.00 0.74 0.35) = 27.073% kept Peak 225 (2.94, 7.75, 128.42 ppm): 6 chemical-shift based assignments, quality = 0.916, support = 2.45, residual support = 9.46: T HB2 ASP- 86 - HD1 TRP 87 16.667% * 54.4010% (1.00 10.00 3.62 17.15) = 54.401% kept T HB2 ASN 28 - HD1 TRP 87 16.667% * 26.8169% (0.84 10.00 1.18 0.30) = 26.817% kept T HB2 ASN 35 - HD1 TRP 87 16.667% * 18.6788% (0.80 10.00 0.86 0.27) = 18.679% kept QE LYS+ 65 - HD1 TRP 87 16.667% * 0.0516% (0.95 1.00 0.02 0.02) = 0.052% QE LYS+ 33 - HD1 TRP 87 16.667% * 0.0396% (0.73 1.00 0.02 0.02) = 0.040% HB2 ASP- 78 - HD1 TRP 87 16.667% * 0.0121% (0.22 1.00 0.02 0.02) = 0.012% Peak 226 (2.48, 7.75, 128.42 ppm): 5 chemical-shift based assignments, quality = 0.279, support = 3.32, residual support = 59.9: O HB3 TRP 87 - HD1 TRP 87 20.000% * 92.5191% (0.25 10.0 3.56 64.71) = 92.519% kept HG2 GLU- 36 - HD1 TRP 87 20.000% * 5.7005% (0.80 1.0 0.38 0.02) = 5.701% kept HB3 ASP- 62 - HD1 TRP 87 20.000% * 1.4558% (0.20 1.0 0.40 0.73) = 1.456% kept HG3 MET 96 - HD1 TRP 87 20.000% * 0.2101% (0.57 1.0 0.02 0.02) = 0.210% HG3 GLN 116 - HD1 TRP 87 20.000% * 0.1145% (0.31 1.0 0.02 0.02) = 0.115% Peak 227 (0.07, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.864, support = 3.45, residual support = 9.12: T QG2 VAL 83 - HD1 TRP 87 25.000% * 84.6900% (0.90 10.00 3.37 8.17) = 84.690% kept QD1 ILE 89 - HD1 TRP 87 25.000% * 13.3932% (0.65 1.00 4.38 16.14) = 13.393% kept QD2 LEU 31 - HD1 TRP 87 25.000% * 1.9040% (0.95 1.00 0.43 2.01) = 1.904% kept QG2 VAL 43 - HD1 TRP 87 25.000% * 0.0128% (0.14 1.00 0.02 0.02) = 0.013% Peak 228 (0.62, 7.75, 128.42 ppm): 3 chemical-shift based assignments, quality = 0.93, support = 1.47, residual support = 15.6: T QG2 ILE 89 - HD1 TRP 87 33.333% * 92.7073% (0.95 10.00 1.47 16.14) = 92.707% kept QG1 VAL 83 - HD1 TRP 87 33.333% * 7.2556% (0.73 1.00 1.50 8.17) = 7.256% kept QD1 LEU 104 - HD1 TRP 87 33.333% * 0.0370% (0.28 1.00 0.02 0.02) = 0.037% Peak 229 (0.56, 7.61, 114.70 ppm): 16 chemical-shift based assignments, quality = 0.633, support = 0.721, residual support = 0.638: QD1 LEU 63 - HZ2 TRP 87 6.250% * 28.5507% (0.45 1.26 1.06) = 28.551% kept QD2 LEU 63 - HZ2 TRP 87 6.250% * 23.2871% (0.98 0.47 1.06) = 23.287% kept QG2 VAL 41 - HZ2 TRP 87 6.250% * 20.5427% (0.73 0.56 0.02) = 20.543% kept QD2 LEU 98 - HZ2 TRP 87 6.250% * 13.8194% (0.53 0.52 0.52) = 13.819% kept QD1 LEU 73 - HZ2 TRP 87 6.250% * 12.1494% (0.45 0.54 0.10) = 12.149% kept QD2 LEU 63 - HN ILE 56 6.250% * 0.6532% (0.04 0.30 0.02) = 0.653% QD1 LEU 80 - HZ2 TRP 87 6.250% * 0.5323% (0.53 0.02 0.02) = 0.532% QD2 LEU 115 - HZ2 TRP 87 6.250% * 0.1772% (0.18 0.02 0.02) = 0.177% QD2 LEU 80 - HZ2 TRP 87 6.250% * 0.1561% (0.15 0.02 0.02) = 0.156% QG2 VAL 41 - HN ILE 56 6.250% * 0.0319% (0.03 0.02 0.02) = 0.032% QD2 LEU 98 - HN ILE 56 6.250% * 0.0231% (0.02 0.02 0.02) = 0.023% QD1 LEU 80 - HN ILE 56 6.250% * 0.0231% (0.02 0.02 0.02) = 0.023% QD1 LEU 73 - HN ILE 56 6.250% * 0.0197% (0.02 0.02 0.34) = 0.020% QD1 LEU 63 - HN ILE 56 6.250% * 0.0197% (0.02 0.02 0.02) = 0.020% QD2 LEU 115 - HN ILE 56 6.250% * 0.0077% (0.01 0.02 0.02) = 0.008% QD2 LEU 80 - HN ILE 56 6.250% * 0.0068% (0.01 0.02 0.02) = 0.007% Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 230 (0.03, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.168, support = 0.83, residual support = 1.84: QD1 LEU 31 - HZ2 TRP 87 25.000% * 91.4625% (0.15 0.89 2.01) = 91.463% kept QG2 VAL 43 - HZ2 TRP 87 25.000% * 5.9499% (0.45 0.02 0.02) = 5.950% kept QD1 LEU 31 - HN ILE 56 25.000% * 2.3293% (0.01 0.52 0.10) = 2.329% kept QG2 VAL 43 - HN ILE 56 25.000% * 0.2582% (0.02 0.02 0.02) = 0.258% Not enough quality. Peak unassigned. Peak 231 (4.57, 7.11, 121.95 ppm): 7 chemical-shift based assignments, quality = 0.74, support = 1.96, residual support = 41.7: HA TRP 49 - HE3 TRP 49 14.286% * 53.4890% (0.69 2.76 70.36) = 53.489% kept HA CYS 50 - HE3 TRP 49 14.286% * 32.5957% (0.87 1.33 10.58) = 32.596% kept HA ALA 47 - HE3 TRP 49 14.286% * 9.5620% (0.76 0.44 6.44) = 9.562% kept HA CYS 21 - HE3 TRP 49 14.286% * 3.4041% (0.49 0.25 0.02) = 3.404% kept HA1 GLY 109 - HE3 TRP 49 14.286% * 0.4718% (0.84 0.02 0.02) = 0.472% HA VAL 108 - HE3 TRP 49 14.286% * 0.3654% (0.65 0.02 0.02) = 0.365% HA LYS+ 102 - HE3 TRP 49 14.286% * 0.1118% (0.20 0.02 0.02) = 0.112% Peak 232 (7.36, 7.11, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.945, support = 3.03, residual support = 50.2: HD1 TRP 49 - HE3 TRP 49 16.667% * 71.1833% (1.00 3.94 70.36) = 71.183% kept HD2 HIS 22 - HE3 TRP 49 16.667% * 17.9014% (0.98 1.01 0.88) = 17.901% kept QE PHE 95 - HE3 TRP 49 16.667% * 4.8248% (0.38 0.71 0.13) = 4.825% kept HN LEU 67 - HE3 TRP 49 16.667% * 4.2504% (0.80 0.29 0.02) = 4.250% kept HD21 ASN 35 - HE3 TRP 49 16.667% * 1.0365% (0.65 0.09 0.02) = 1.036% kept HN THR 23 - HE3 TRP 49 16.667% * 0.8036% (0.41 0.11 0.02) = 0.804% Peak 233 (7.34, 7.18, 125.21 ppm): 8 chemical-shift based assignments, quality = 0.803, support = 2.49, residual support = 51.6: HD1 TRP 49 - HH2 TRP 49 12.500% * 73.1574% (0.84 3.19 70.36) = 73.157% kept HD2 HIS 22 - HH2 TRP 49 12.500% * 16.1821% (0.69 0.86 0.88) = 16.182% kept QE PHE 95 - HH2 TRP 49 12.500% * 4.7110% (0.76 0.22 0.13) = 4.711% kept HN LEU 67 - HH2 TRP 49 12.500% * 2.7279% (1.00 0.10 0.02) = 2.728% kept HN THR 23 - HH2 TRP 49 12.500% * 2.2063% (0.80 0.10 0.02) = 2.206% kept HD21 ASN 35 - HH2 TRP 49 12.500% * 0.6755% (0.28 0.09 0.02) = 0.675% QD PHE 55 - HH2 TRP 49 12.500% * 0.1872% (0.34 0.02 0.02) = 0.187% HE3 TRP 27 - HH2 TRP 49 12.500% * 0.1526% (0.28 0.02 0.02) = 0.153% Peak 234 (4.57, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.75, support = 3.72, residual support = 35.8: HA TRP 49 - HD1 TRP 49 14.286% * 44.0306% (0.69 5.01 70.36) = 44.031% kept HA CYS 50 - HD1 TRP 49 14.286% * 38.3246% (0.87 3.45 10.58) = 38.325% kept HA ALA 47 - HD1 TRP 49 14.286% * 11.3383% (0.76 1.16 6.44) = 11.338% kept HA CYS 21 - HD1 TRP 49 14.286% * 5.8768% (0.49 0.94 0.02) = 5.877% kept HA1 GLY 109 - HD1 TRP 49 14.286% * 0.2136% (0.84 0.02 0.02) = 0.214% HA VAL 108 - HD1 TRP 49 14.286% * 0.1655% (0.65 0.02 0.02) = 0.165% HA LYS+ 102 - HD1 TRP 49 14.286% * 0.0506% (0.20 0.02 0.02) = 0.051% Peak 239 (9.86, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 3.82, residual support = 71.9: HN PHE 95 - QD PHE 95 100.000% *100.0000% (0.61 3.82 71.94) = 100.000% kept Peak 240 (5.96, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.44, residual support = 71.9: T HA PHE 95 - QD PHE 95 100.000% *100.0000% (0.98 10.00 3.44 71.94) = 100.000% kept Peak 241 (4.29, 7.02, 132.19 ppm): 12 chemical-shift based assignments, quality = 0.774, support = 1.01, residual support = 1.22: HA ASP- 44 - QD PHE 95 8.333% * 48.3589% (0.90 1.57 2.27) = 48.359% kept HA ALA 12 - QD PHE 95 8.333% * 17.3175% (0.76 0.66 0.16) = 17.318% kept HA ILE 103 - QD PHE 95 8.333% * 12.5356% (0.73 0.50 0.54) = 12.536% kept HA ASP- 86 - QD PHE 95 8.333% * 10.5702% (0.73 0.42 0.11) = 10.570% kept HA LEU 104 - QD PHE 95 8.333% * 5.3849% (0.28 0.56 0.35) = 5.385% kept HA SER 85 - QD PHE 95 8.333% * 2.5074% (0.84 0.09 0.02) = 2.507% kept HA GLU- 79 - QD PHE 95 8.333% * 1.3438% (0.34 0.11 0.02) = 1.344% kept HA MET 11 - QD PHE 95 8.333% * 0.6349% (0.92 0.02 0.02) = 0.635% HB THR 77 - QD PHE 95 8.333% * 0.5745% (0.84 0.02 0.02) = 0.574% HA GLU- 14 - QD PHE 95 8.333% * 0.4449% (0.65 0.02 0.02) = 0.445% HA THR 39 - QD PHE 95 8.333% * 0.1912% (0.28 0.02 0.02) = 0.191% HA1 GLY 51 - QD PHE 95 8.333% * 0.1361% (0.20 0.02 0.02) = 0.136% Peak 242 (3.19, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.0, residual support = 71.9: O T HB2 PHE 95 - QD PHE 95 100.000% *100.0000% (0.97 10.0 10.00 3.00 71.94) = 100.000% kept Peak 243 (2.54, 7.02, 132.19 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.21, residual support = 70.0: O T HB3 PHE 95 - QD PHE 95 33.333% * 97.3156% (0.99 10.0 10.00 3.29 71.94) = 97.316% kept HG2 GLN 116 - QD PHE 95 33.333% * 2.6571% (1.00 1.0 1.00 0.54 0.02) = 2.657% kept HG2 GLU- 25 - QD PHE 95 33.333% * 0.0273% (0.28 1.0 1.00 0.02 0.02) = 0.027% Peak 244 (2.40, 7.02, 132.19 ppm): 5 chemical-shift based assignments, quality = 0.885, support = 3.4, residual support = 28.0: T HB VAL 107 - QD PHE 95 20.000% * 90.8782% (0.92 10.00 3.57 30.62) = 90.878% kept QE LYS+ 112 - QD PHE 95 20.000% * 5.2647% (0.53 1.00 2.03 2.78) = 5.265% kept HB3 PHE 45 - QD PHE 95 20.000% * 3.4782% (0.53 1.00 1.34 2.00) = 3.478% kept QG GLU- 79 - QD PHE 95 20.000% * 0.2967% (0.53 1.00 0.11 0.02) = 0.297% QG GLN 32 - QD PHE 95 20.000% * 0.0822% (0.84 1.00 0.02 0.02) = 0.082% Peak 245 (1.36, 7.02, 132.19 ppm): 16 chemical-shift based assignments, quality = 0.593, support = 0.534, residual support = 1.04: HB3 ASP- 44 - QD PHE 95 6.250% * 19.4206% (0.76 0.67 2.27) = 19.421% kept HB2 LEU 63 - QD PHE 95 6.250% * 17.1090% (0.65 0.70 1.03) = 17.109% kept HB2 LYS+ 112 - QD PHE 95 6.250% * 13.7612% (0.49 0.75 2.78) = 13.761% kept HG3 LYS+ 106 - QD PHE 95 6.250% * 12.7871% (0.61 0.56 0.02) = 12.787% kept HB3 PRO 93 - QD PHE 95 6.250% * 8.9793% (1.00 0.24 0.02) = 8.979% kept HB3 LEU 80 - QD PHE 95 6.250% * 7.2158% (0.53 0.36 0.27) = 7.216% kept HB VAL 42 - QD PHE 95 6.250% * 6.3434% (0.31 0.54 0.10) = 6.343% kept HB3 LEU 73 - QD PHE 95 6.250% * 4.3700% (0.38 0.31 0.19) = 4.370% kept HG2 LYS+ 111 - QD PHE 95 6.250% * 2.9895% (0.31 0.26 0.02) = 2.989% kept HG3 LYS+ 102 - QD PHE 95 6.250% * 2.8701% (0.41 0.18 0.02) = 2.870% kept HG3 LYS+ 65 - QD PHE 95 6.250% * 1.5156% (0.31 0.13 0.02) = 1.516% kept QB ALA 84 - QD PHE 95 6.250% * 0.7555% (1.00 0.02 0.02) = 0.756% HG LEU 98 - QD PHE 95 6.250% * 0.7307% (0.97 0.02 0.02) = 0.731% QB ALA 124 - QD PHE 95 6.250% * 0.6791% (0.90 0.02 0.02) = 0.679% HB2 LEU 31 - QD PHE 95 6.250% * 0.2842% (0.38 0.02 0.02) = 0.284% HG3 LYS+ 33 - QD PHE 95 6.250% * 0.1888% (0.25 0.02 0.02) = 0.189% Peak 246 (1.15, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.959, support = 3.23, residual support = 26.6: T QG2 VAL 107 - QD PHE 95 25.000% * 86.4264% (0.99 10.00 3.51 30.62) = 86.426% kept HG13 ILE 103 - QD PHE 95 25.000% * 5.6392% (0.80 1.00 1.62 0.54) = 5.639% kept HG2 LYS+ 121 - QD PHE 95 25.000% * 4.8868% (0.87 1.00 1.29 0.84) = 4.887% kept QB ALA 20 - QD PHE 95 25.000% * 3.0476% (0.49 1.00 1.44 0.79) = 3.048% kept Peak 247 (0.59, 7.02, 132.19 ppm): 7 chemical-shift based assignments, quality = 0.952, support = 1.23, residual support = 2.93: T QD2 LEU 115 - QD PHE 95 14.286% * 72.5461% (0.99 10.00 1.19 3.81) = 72.546% kept QD1 LEU 63 - QD PHE 95 14.286% * 10.5181% (0.90 1.00 1.91 1.03) = 10.518% kept QD1 LEU 104 - QD PHE 95 14.286% * 6.6426% (0.84 1.00 1.30 0.35) = 6.643% kept QD2 LEU 80 - QD PHE 95 14.286% * 4.1657% (0.98 1.00 0.69 0.27) = 4.166% kept QD1 LEU 73 - QD PHE 95 14.286% * 3.9741% (0.90 1.00 0.72 0.19) = 3.974% kept QD2 LEU 63 - QD PHE 95 14.286% * 2.1073% (0.31 1.00 1.11 1.03) = 2.107% kept QG1 VAL 83 - QD PHE 95 14.286% * 0.0460% (0.38 1.00 0.02 0.02) = 0.046% Peak 248 (0.38, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.714, support = 1.1, residual support = 0.852: T QB ALA 47 - QD PHE 95 25.000% * 67.8915% (0.76 10.00 1.26 0.94) = 67.892% kept T QG1 VAL 42 - QD PHE 95 25.000% * 24.0883% (0.65 10.00 0.53 0.10) = 24.088% kept QB ALA 64 - QD PHE 95 25.000% * 6.4980% (0.53 1.00 1.75 2.29) = 6.498% kept HG2 LYS+ 112 - QD PHE 95 25.000% * 1.5223% (0.31 1.00 0.70 2.78) = 1.522% kept Peak 249 (3.70, 6.83, 120.22 ppm): 7 chemical-shift based assignments, quality = 0.617, support = 2.19, residual support = 2.87: HA ILE 119 - HD2 HIS 122 14.286% * 37.3354% (0.73 2.63 3.63) = 37.335% kept HA THR 118 - HD2 HIS 122 14.286% * 30.9394% (0.57 2.79 4.16) = 30.939% kept HA VAL 75 - HD2 HIS 122 14.286% * 14.3438% (0.57 1.29 1.47) = 14.344% kept HA ALA 84 - HD2 HIS 122 14.286% * 10.6860% (0.45 1.22 0.14) = 10.686% kept HB2 TRP 49 - HD2 HIS 122 14.286% * 6.4656% (0.65 0.51 0.02) = 6.466% kept HD3 PRO 58 - HD2 HIS 122 14.286% * 0.1209% (0.31 0.02 0.02) = 0.121% HA2 GLY 109 - HD2 HIS 122 14.286% * 0.1089% (0.28 0.02 0.02) = 0.109% Peak 250 (3.47, 6.83, 120.22 ppm): 4 chemical-shift based assignments, quality = 0.492, support = 2.77, residual support = 59.1: O T HB2 HIS 122 - HD2 HIS 122 25.000% * 97.6173% (0.49 10.0 10.00 2.83 60.52) = 97.617% kept HA LYS+ 112 - HD2 HIS 122 25.000% * 2.2642% (0.76 1.0 1.00 0.30 0.02) = 2.264% kept HB2 HIS 22 - HD2 HIS 122 25.000% * 0.0684% (0.34 1.0 1.00 0.02 0.02) = 0.068% HB THR 46 - HD2 HIS 122 25.000% * 0.0500% (0.25 1.0 1.00 0.02 0.02) = 0.050% Peak 251 (2.76, 6.83, 120.22 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 3.67, residual support = 58.1: O T HB3 HIS 122 - HD2 HIS 122 25.000% * 88.3798% (0.97 10.0 10.00 3.73 60.52) = 88.380% kept QE LYS+ 121 - HD2 HIS 122 25.000% * 10.7270% (0.69 1.0 1.00 3.41 43.10) = 10.727% kept HG2 GLN 30 - HD2 HIS 122 25.000% * 0.8413% (0.22 1.0 1.00 0.83 0.02) = 0.841% HB3 ASP- 78 - HD2 HIS 122 25.000% * 0.0518% (0.57 1.0 1.00 0.02 0.02) = 0.052% Peak 252 (1.88, 6.83, 120.22 ppm): 13 chemical-shift based assignments, quality = 0.635, support = 0.289, residual support = 0.226: HB3 GLN 30 - HD2 HIS 122 7.692% * 40.5737% (0.92 0.26 0.02) = 40.574% kept HB ILE 103 - HD2 HIS 122 7.692% * 26.8159% (0.28 0.57 0.79) = 26.816% kept HB3 ASP- 105 - HD2 HIS 122 7.692% * 11.9073% (0.34 0.21 0.02) = 11.907% kept HB3 LYS+ 38 - HD2 HIS 122 7.692% * 3.3474% (1.00 0.02 0.02) = 3.347% kept HB ILE 56 - HD2 HIS 122 7.692% * 3.2884% (0.98 0.02 0.02) = 3.288% kept HB2 MET 92 - HD2 HIS 122 7.692% * 2.6863% (0.80 0.02 0.02) = 2.686% kept QB LYS+ 106 - HD2 HIS 122 7.692% * 2.1702% (0.65 0.02 0.02) = 2.170% kept QB LYS+ 81 - HD2 HIS 122 7.692% * 2.0348% (0.61 0.02 0.02) = 2.035% kept HB3 PRO 58 - HD2 HIS 122 7.692% * 2.0348% (0.61 0.02 0.02) = 2.035% kept HB3 GLN 90 - HD2 HIS 122 7.692% * 1.7650% (0.53 0.02 0.02) = 1.765% kept QB LYS+ 33 - HD2 HIS 122 7.692% * 1.5041% (0.45 0.02 0.02) = 1.504% kept HG2 ARG+ 54 - HD2 HIS 122 7.692% * 1.0355% (0.31 0.02 0.02) = 1.035% kept HG3 PRO 68 - HD2 HIS 122 7.692% * 0.8365% (0.25 0.02 0.02) = 0.837% Not enough support, support cutoff is 0.39 Peak unassigned. Peak 253 (1.67, 6.83, 120.22 ppm): 11 chemical-shift based assignments, quality = 0.785, support = 4.17, residual support = 31.5: HB2 LYS+ 121 - HD2 HIS 122 9.091% * 56.8728% (0.92 5.11 43.10) = 56.873% kept HB2 LEU 123 - HD2 HIS 122 9.091% * 27.2677% (0.53 4.30 25.62) = 27.268% kept QD LYS+ 38 - HD2 HIS 122 9.091% * 6.4463% (1.00 0.54 0.02) = 6.446% kept HD2 LYS+ 74 - HD2 HIS 122 9.091% * 4.6392% (0.38 1.03 0.02) = 4.639% kept HB VAL 83 - HD2 HIS 122 9.091% * 2.1077% (0.98 0.18 0.02) = 2.108% kept QD LYS+ 102 - HD2 HIS 122 9.091% * 1.8960% (0.76 0.21 0.02) = 1.896% kept HD2 LYS+ 111 - HD2 HIS 122 9.091% * 0.3208% (0.28 0.10 0.02) = 0.321% QD LYS+ 65 - HD2 HIS 122 9.091% * 0.2280% (0.95 0.02 0.02) = 0.228% HG3 PRO 93 - HD2 HIS 122 9.091% * 0.1365% (0.57 0.02 0.02) = 0.136% HB3 MET 92 - HD2 HIS 122 9.091% * 0.0477% (0.20 0.02 0.02) = 0.048% QB ALA 57 - HD2 HIS 122 9.091% * 0.0372% (0.15 0.02 0.02) = 0.037% Peak 254 (1.53, 6.83, 120.22 ppm): 9 chemical-shift based assignments, quality = 0.866, support = 3.27, residual support = 29.3: HB3 LYS+ 121 - HD2 HIS 122 11.111% * 49.2771% (1.00 4.19 43.10) = 49.277% kept HD2 LYS+ 121 - HD2 HIS 122 11.111% * 18.4899% (0.34 4.60 43.10) = 18.490% kept HG LEU 104 - HD2 HIS 122 11.111% * 17.2109% (1.00 1.46 0.59) = 17.211% kept HD3 LYS+ 74 - HD2 HIS 122 11.111% * 7.4800% (0.95 0.67 0.02) = 7.480% kept HB3 LYS+ 111 - HD2 HIS 122 11.111% * 7.1729% (0.97 0.63 0.02) = 7.173% kept QD LYS+ 66 - HD2 HIS 122 11.111% * 0.1710% (0.73 0.02 0.02) = 0.171% HG2 LYS+ 33 - HD2 HIS 122 11.111% * 0.0803% (0.34 0.02 0.02) = 0.080% HG2 LYS+ 65 - HD2 HIS 122 11.111% * 0.0655% (0.28 0.02 0.02) = 0.065% QG2 THR 26 - HD2 HIS 122 11.111% * 0.0524% (0.22 0.02 0.02) = 0.052% Peak 255 (0.98, 6.83, 120.22 ppm): 8 chemical-shift based assignments, quality = 0.603, support = 1.45, residual support = 1.45: T HB VAL 75 - HD2 HIS 122 12.500% * 70.5225% (0.57 10.00 1.49 1.47) = 70.523% kept QD2 LEU 40 - HD2 HIS 122 12.500% * 7.1507% (1.00 1.00 0.85 2.17) = 7.151% kept QG2 ILE 103 - HD2 HIS 122 12.500% * 6.2644% (0.97 1.00 0.78 0.79) = 6.264% kept QD1 ILE 103 - HD2 HIS 122 12.500% * 5.5491% (0.31 1.00 2.15 0.79) = 5.549% kept HG3 LYS+ 74 - HD2 HIS 122 12.500% * 4.7290% (0.90 1.00 0.63 0.02) = 4.729% kept QG2 ILE 119 - HD2 HIS 122 12.500% * 4.4663% (0.18 1.00 3.05 3.63) = 4.466% kept QD2 LEU 71 - HD2 HIS 122 12.500% * 1.1509% (0.41 1.00 0.33 0.45) = 1.151% kept QD1 LEU 67 - HD2 HIS 122 12.500% * 0.1670% (1.00 1.00 0.02 0.02) = 0.167% Peak 257 (0.84, 6.83, 120.22 ppm): 6 chemical-shift based assignments, quality = 0.542, support = 3.03, residual support = 18.9: QD1 LEU 123 - HD2 HIS 122 16.667% * 36.9029% (0.49 3.85 25.62) = 36.903% kept QD2 LEU 123 - HD2 HIS 122 16.667% * 36.1773% (0.49 3.78 25.62) = 36.177% kept HB3 LEU 104 - HD2 HIS 122 16.667% * 17.3848% (0.84 1.06 0.59) = 17.385% kept QD1 LEU 71 - HD2 HIS 122 16.667% * 7.3259% (0.49 0.76 0.45) = 7.326% kept QG1 VAL 70 - HD2 HIS 122 16.667% * 1.9132% (0.28 0.35 0.02) = 1.913% kept QG1 VAL 18 - HD2 HIS 122 16.667% * 0.2959% (0.20 0.08 0.02) = 0.296% Peak 258 (0.24, 6.83, 120.22 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.892, residual support = 4.16: T QG2 THR 118 - HD2 HIS 122 100.000% *100.0000% (0.69 10.00 0.89 4.16) = 100.000% kept Peak 259 (-1.01, 8.33, 138.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 260 (1.38, 7.32, 120.14 ppm): 30 chemical-shift based assignments, quality = 0.742, support = 0.822, residual support = 1.44: HB VAL 42 - HE3 TRP 27 3.333% * 46.0246% (0.97 1.17 1.64) = 46.025% kept HB2 LYS+ 112 - HE3 TRP 27 3.333% * 18.2742% (0.86 0.53 0.13) = 18.274% kept HB3 LEU 73 - HE3 TRP 27 3.333% * 10.8711% (0.94 0.29 3.00) = 10.871% kept HB2 LEU 80 - HE3 TRP 27 3.333% * 7.0585% (0.17 1.01 4.52) = 7.058% kept HG3 LYS+ 65 - HN LEU 67 3.333% * 6.3213% (0.15 1.03 0.17) = 6.321% kept HB3 LYS+ 74 - HE3 TRP 27 3.333% * 3.7144% (0.31 0.30 0.14) = 3.714% kept HB2 LYS+ 112 - HN LEU 67 3.333% * 2.0916% (0.13 0.39 0.02) = 2.092% kept HG3 LYS+ 33 - HE3 TRP 27 3.333% * 0.7998% (0.99 0.02 0.02) = 0.800% HG3 LYS+ 65 - HE3 TRP 27 3.333% * 0.7857% (0.97 0.02 0.02) = 0.786% HG3 LYS+ 102 - HE3 TRP 27 3.333% * 0.7400% (0.91 0.02 0.02) = 0.740% QB ALA 12 - HE3 TRP 27 3.333% * 0.6695% (0.83 0.02 0.02) = 0.670% HG3 LYS+ 106 - HE3 TRP 27 3.333% * 0.6126% (0.76 0.02 0.02) = 0.613% QB LEU 98 - HE3 TRP 27 3.333% * 0.4538% (0.56 0.02 0.02) = 0.454% HD3 LYS+ 121 - HE3 TRP 27 3.333% * 0.2229% (0.28 0.02 0.02) = 0.223% HB3 PRO 93 - HE3 TRP 27 3.333% * 0.1785% (0.22 0.02 0.02) = 0.178% QB ALA 84 - HE3 TRP 27 3.333% * 0.1586% (0.20 0.02 0.02) = 0.159% HG3 LYS+ 33 - HN LEU 67 3.333% * 0.1245% (0.15 0.02 0.02) = 0.124% HB VAL 42 - HN LEU 67 3.333% * 0.1223% (0.15 0.02 0.02) = 0.122% HB3 LEU 73 - HN LEU 67 3.333% * 0.1180% (0.15 0.02 0.02) = 0.118% HG3 LYS+ 102 - HN LEU 67 3.333% * 0.1151% (0.14 0.02 0.02) = 0.115% HG LEU 98 - HE3 TRP 27 3.333% * 0.1085% (0.13 0.02 0.02) = 0.108% QB ALA 12 - HN LEU 67 3.333% * 0.1042% (0.13 0.02 0.02) = 0.104% HG3 LYS+ 106 - HN LEU 67 3.333% * 0.0953% (0.12 0.02 0.02) = 0.095% QB LEU 98 - HN LEU 67 3.333% * 0.0706% (0.09 0.02 0.02) = 0.071% HB3 LYS+ 74 - HN LEU 67 3.333% * 0.0385% (0.05 0.02 0.02) = 0.038% HD3 LYS+ 121 - HN LEU 67 3.333% * 0.0347% (0.04 0.02 0.02) = 0.035% HB3 PRO 93 - HN LEU 67 3.333% * 0.0278% (0.03 0.02 0.02) = 0.028% QB ALA 84 - HN LEU 67 3.333% * 0.0247% (0.03 0.02 0.02) = 0.025% HB2 LEU 80 - HN LEU 67 3.333% * 0.0218% (0.03 0.02 0.02) = 0.022% HG LEU 98 - HN LEU 67 3.333% * 0.0169% (0.02 0.02 0.02) = 0.017% Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 42 with multiple volume contributions : 158 eliminated by violation filter : 0 Peaks: selected : 240 without assignment : 23 with assignment : 217 with unique assignment : 73 with multiple assignment : 144 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 185 Atoms with eliminated volume contribution > 2.5: