============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 7 0.840 29.955 36.217 10.859 -99.200 -91.000 HIS 20 0.900 17.813 42.053 27.183 -99.200 -91.000 HIS 37 0.900 17.650 48.554 54.447 -99.200 -91.000 TYR 67 0.840 6.513 31.101 84.043 -99.200 -91.000 TYR 70 0.840 10.322 32.390 73.847 -99.200 -91.000 TYR 86 0.840 29.891 42.907 56.871 -99.200 -91.000 PHE 92 1.000 33.307 44.598 39.493 -99.200 -91.000 PHE 95 1.000 32.285 52.762 37.137 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lwuG1 ASN 95 HA 0.02 -0.07 0.14 -0.75 4.76 4.10 1lwuG1 ASN 95 HB2 0.01 0.01 0.12 -0.04 2.88 2.98 1lwuG1 ASN 95 HB3 0.01 0.03 0.06 -0.04 2.79 2.85 1lwuG1 ASN 95 HD21 0.01 0.02 -0.05 -0.04 7.03 6.96 1lwuG1 ASN 95 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 1lwuG1 GLU 96 H 0.01 0.22 0.08 -0.55 8.60 8.36 1lwuG1 GLU 96 HA 0.01 0.19 0.58 -0.75 4.29 4.31 1lwuG1 GLU 96 HB2 0.01 -0.06 0.27 -0.04 2.09 2.26 1lwuG1 GLU 96 HB3 0.01 0.03 0.18 -0.04 1.99 2.17 1lwuG1 GLU 96 HG2 0.01 0.05 0.04 -0.04 2.34 2.39 1lwuG1 GLU 96 HG3 0.00 0.03 0.07 -0.04 2.34 2.40 1lwuG1 LEU 97 H 0.01 0.21 0.15 -0.55 8.37 8.19 1lwuG1 LEU 97 HA 0.04 0.08 0.38 -0.75 4.35 4.10 1lwuG1 LEU 97 HB2 0.00 0.04 -0.01 -0.04 1.64 1.63 1lwuG1 LEU 97 HB3 0.04 0.04 0.08 -0.04 1.64 1.76 1lwuG1 LEU 97 HG 0.00 -0.01 0.11 -0.04 1.64 1.70 1lwuG1 LEU 97 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 1lwuG1 LEU 97 HD23 0.01 -0.01 0.03 -0.04 0.89 0.89 1lwuG1 GLU 98 H 0.02 -0.00 -0.61 -0.55 8.60 7.46 1lwuG1 GLU 98 HA 0.06 0.06 0.25 -0.75 4.29 3.90 1lwuG1 GLU 98 HB2 0.02 0.05 0.03 -0.04 2.09 2.14 1lwuG1 GLU 98 HB3 0.03 -0.11 -0.15 -0.04 1.99 1.72 1lwuG1 GLU 98 HG2 0.02 0.07 -0.04 -0.04 2.34 2.36 1lwuG1 GLU 98 HG3 0.04 0.03 -0.26 -0.04 2.34 2.11 1lwuG1 VAL 99 H 0.04 0.35 -0.25 -0.55 8.24 7.83 1lwuG1 VAL 99 HA 0.05 0.06 0.50 -0.75 4.13 3.99 1lwuG1 VAL 99 HB 0.02 0.13 0.07 -0.04 2.12 2.30 1lwuG1 VAL 99 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.83 1lwuG1 VAL 99 HG23 0.02 -0.00 0.02 -0.04 0.95 0.94 1lwuG1 ARG 100 H 0.05 0.33 -0.21 -0.55 8.46 8.08 1lwuG1 ARG 100 HA 0.02 0.03 0.34 -0.75 4.34 3.98 1lwuG1 ARG 100 HB2 0.03 0.06 0.07 -0.04 1.90 2.02 1lwuG1 ARG 100 HB3 0.06 -0.01 0.16 -0.04 1.80 1.97 1lwuG1 ARG 100 HG2 0.04 -0.01 -0.07 -0.04 1.67 1.58 1lwuG1 ARG 100 HG3 0.02 0.00 0.04 -0.04 1.67 1.69 1lwuG1 ARG 100 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.18 1lwuG1 ARG 100 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 1lwuG1 TYR 101 H 0.17 1.08 -0.12 -0.55 8.29 8.87 1lwuG1 TYR 101 HA 0.00 0.01 0.49 -0.75 4.56 4.31 1lwuG1 TYR 101 HB2 0.00 -0.07 0.03 -0.04 3.06 2.98 1lwuG1 TYR 101 HB3 0.00 0.18 0.09 -0.04 2.98 3.21 1lwuG1 TYR 101 HD2 0.00 0.04 -0.06 -0.04 7.15 7.09 1lwuG1 TYR 101 HE2 0.00 0.01 -0.08 -0.04 6.85 6.74 1lwuG1 SER 102 H 0.15 0.62 -0.02 -0.55 8.46 8.66 1lwuG1 SER 102 HA -0.17 -0.02 0.31 -0.75 4.49 3.85 1lwuG1 SER 102 HB2 0.10 0.12 0.18 -0.04 3.95 4.31 1lwuG1 SER 102 HB3 0.03 0.02 0.14 -0.04 3.93 4.08 1lwuG1 GLU 103 H -0.06 0.19 -1.32 -0.55 8.60 6.87 1lwuG1 GLU 103 HA -0.05 0.05 0.77 -0.75 4.29 4.31 1lwuG1 GLU 103 HB2 -0.02 0.33 0.22 -0.04 2.09 2.57 1lwuG1 GLU 103 HB3 -0.03 -0.09 0.02 -0.04 1.99 1.85 1lwuG1 GLU 103 HG2 -0.01 -0.08 -0.03 -0.04 2.34 2.18 1lwuG1 GLU 103 HG3 -0.00 0.42 -0.07 -0.04 2.34 2.65 1lwuG1 VAL 104 H -0.09 0.41 0.18 -0.55 8.24 8.20 1lwuG1 VAL 104 HA -0.06 0.03 0.32 -0.75 4.13 3.67 1lwuG1 VAL 104 HB -0.12 0.06 0.13 -0.04 2.12 2.15 1lwuG1 VAL 104 HG13 -0.03 -0.01 0.12 -0.04 0.97 1.01 1lwuG1 VAL 104 HG23 -0.01 0.06 0.14 -0.04 0.95 1.10 1lwuG1 LEU 105 H -0.17 -0.00 -1.48 -0.55 8.37 6.18 1lwuG1 LEU 105 HA -0.14 0.20 0.79 -0.75 4.35 4.45 1lwuG1 LEU 105 HB2 -0.44 0.08 -0.15 -0.04 1.64 1.09 1lwuG1 LEU 105 HB3 -0.17 0.04 -0.04 -0.04 1.64 1.43 1lwuG1 LEU 105 HG -0.15 0.02 -0.04 -0.04 1.64 1.43 1lwuG1 LEU 105 HD13 -0.12 -0.00 -0.07 -0.04 0.93 0.70 1lwuG1 LEU 105 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.66 1lwuG1 ARG 106 H -0.09 0.36 0.07 -0.55 8.46 8.25 1lwuG1 ARG 106 HA -0.04 0.06 0.54 -0.75 4.34 4.15 1lwuG1 ARG 106 HB2 -0.04 0.07 0.20 -0.04 1.90 2.10 1lwuG1 ARG 106 HB3 -0.02 -0.04 0.14 -0.04 1.80 1.84 1lwuG1 ARG 106 HG2 -0.03 -0.05 0.10 -0.04 1.67 1.65 1lwuG1 ARG 106 HG3 -0.05 0.30 0.24 -0.04 1.67 2.12 1lwuG1 ARG 106 HD2 -0.01 -0.05 0.06 -0.04 3.22 3.18 1lwuG1 ARG 106 HD3 -0.02 0.01 0.08 -0.04 3.22 3.25 1lwuG1 GLU 107 H -0.05 0.74 -0.12 -0.55 8.60 8.62 1lwuG1 GLU 107 HA -0.03 0.05 0.63 -0.75 4.29 4.19 1lwuG1 GLU 107 HB2 -0.03 0.05 0.07 -0.04 2.09 2.13 1lwuG1 GLU 107 HB3 -0.03 0.04 0.06 -0.04 1.99 2.01 1lwuG1 GLU 107 HG2 -0.03 -0.02 0.07 -0.04 2.34 2.32 1lwuG1 GLU 107 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 1lwuG1 LEU 108 H -0.03 -0.26 -0.84 -0.55 8.37 6.70 1lwuG1 LEU 108 HA -0.01 0.03 0.46 -0.75 4.35 4.08 1lwuG1 LEU 108 HB2 -0.03 0.16 -0.17 -0.04 1.64 1.56 1lwuG1 LEU 108 HB3 -0.05 0.14 -0.06 -0.04 1.64 1.64 1lwuG1 LEU 108 HG -0.01 -0.03 0.02 -0.04 1.64 1.58 1lwuG1 LEU 108 HD13 0.00 -0.04 0.10 -0.04 0.93 0.95 1lwuG1 LEU 108 HD23 -0.02 0.01 0.05 -0.04 0.89 0.89 1lwuG1 GLU 109 H -0.02 -0.11 0.03 -0.55 8.60 7.95 1lwuG1 GLU 109 HA -0.00 0.16 0.70 -0.75 4.29 4.39 1lwuG1 GLU 109 HB2 -0.02 0.12 0.11 -0.04 2.09 2.26 1lwuG1 GLU 109 HB3 -0.02 0.04 0.21 -0.04 1.99 2.18 1lwuG1 GLU 109 HG2 -0.00 -0.02 0.08 -0.04 2.34 2.36 1lwuG1 GLU 109 HG3 -0.00 0.01 0.11 -0.04 2.34 2.42 1lwuG1 ARG 110 H -0.00 -0.00 0.03 -0.55 8.46 7.93 1lwuG1 ARG 110 HA 0.01 0.22 0.81 -0.75 4.34 4.63 1lwuG1 ARG 110 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.94 1lwuG1 ARG 110 HB3 0.00 0.01 0.05 -0.04 1.80 1.82 1lwuG1 ARG 110 HG2 -0.00 0.01 0.04 -0.04 1.67 1.67 1lwuG1 ARG 110 HG3 -0.01 0.44 0.24 -0.04 1.67 2.30 1lwuG1 ARG 110 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 1lwuG1 ARG 110 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 1lwuG1 ARG 111 H 0.01 0.11 -0.15 -0.55 8.46 7.88 1lwuG1 ARG 111 HA 0.10 0.05 0.30 -0.75 4.34 4.03 1lwuG1 ARG 111 HB2 0.01 0.07 0.02 -0.04 1.90 1.96 1lwuG1 ARG 111 HB3 0.02 0.08 -0.03 -0.04 1.80 1.83 1lwuG1 ARG 111 HG2 0.06 0.00 0.00 -0.04 1.67 1.69 1lwuG1 ARG 111 HG3 0.09 -0.03 0.09 -0.04 1.67 1.77 1lwuG1 ARG 111 HD2 0.02 0.05 0.02 -0.04 3.22 3.27 1lwuG1 ARG 111 HD3 0.03 -0.01 0.02 -0.04 3.22 3.22 1lwuG1 ILE 112 H 0.03 0.02 -1.12 -0.55 8.25 6.64 1lwuG1 ILE 112 HA 0.02 0.14 0.63 -0.75 4.18 4.21 1lwuG1 ILE 112 HB 0.01 0.06 -0.06 -0.04 1.89 1.86 1lwuG1 ILE 112 HG12 0.01 0.16 -0.03 -0.04 1.49 1.59 1lwuG1 ILE 112 HG13 0.01 0.02 0.02 -0.04 1.21 1.22 1lwuG1 ILE 112 HG23 0.01 0.00 -0.16 -0.04 0.93 0.74 1lwuG1 ILE 112 HD13 0.01 -0.00 -0.04 -0.04 0.88 0.81 1lwuG1 ILE 113 H 0.03 0.19 -0.13 -0.55 8.25 7.79 1lwuG1 ILE 113 HA 0.01 0.09 0.49 -0.75 4.18 4.02 1lwuG1 ILE 113 HB 0.03 0.01 0.22 -0.04 1.89 2.11 1lwuG1 ILE 113 HG12 0.01 0.22 0.21 -0.04 1.49 1.89 1lwuG1 ILE 113 HG13 0.01 -0.00 0.13 -0.04 1.21 1.31 1lwuG1 ILE 113 HG23 0.01 -0.01 0.02 -0.04 0.93 0.92 1lwuG1 ILE 113 HD13 0.01 -0.00 0.02 -0.04 0.88 0.87 1lwuG1 HIS 114 H 0.12 0.67 -0.14 -0.55 8.41 8.52 1lwuG1 HIS 114 HA -0.01 0.07 0.46 -0.75 4.63 4.40 1lwuG1 HIS 114 HB2 -0.01 -0.00 -0.02 -0.04 3.26 3.20 1lwuG1 HIS 114 HB3 -0.00 -0.01 0.05 -0.04 3.20 3.20 1lwuG1 HIS 114 HD2 -0.00 0.05 -0.05 -0.04 6.97 6.93 1lwuG1 HIS 114 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.68 1lwuG1 LEU 115 H 0.02 0.41 -0.30 -0.55 8.37 7.95 1lwuG1 LEU 115 HA -0.26 -0.03 0.37 -0.75 4.35 3.68 1lwuG1 LEU 115 HB2 -0.00 0.13 0.20 -0.04 1.64 1.92 1lwuG1 LEU 115 HB3 -0.02 0.09 0.08 -0.04 1.64 1.76 1lwuG1 LEU 115 HG -0.04 -0.03 0.10 -0.04 1.64 1.63 1lwuG1 LEU 115 HD13 -0.05 -0.02 0.07 -0.04 0.93 0.88 1lwuG1 LEU 115 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 1lwuG1 GLN 116 H -0.04 0.13 -1.17 -0.55 8.47 6.84 1lwuG1 GLN 116 HA -0.02 0.06 0.47 -0.75 4.36 4.11 1lwuG1 GLN 116 HB2 -0.00 0.08 0.09 -0.04 2.15 2.28 1lwuG1 GLN 116 HB3 -0.01 0.28 0.13 -0.04 2.02 2.38 1lwuG1 GLN 116 HG2 -0.01 -0.02 -0.02 -0.04 2.40 2.31 1lwuG1 GLN 116 HG3 -0.02 -0.02 -0.23 -0.04 2.39 2.08 1lwuG1 GLN 116 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.93 1lwuG1 GLN 116 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1lwuG1 ARG 117 H -0.07 0.39 -0.08 -0.55 8.46 8.15 1lwuG1 ARG 117 HA -0.04 0.04 0.37 -0.75 4.34 3.96 1lwuG1 ARG 117 HB2 -0.02 0.04 0.19 -0.04 1.90 2.07 1lwuG1 ARG 117 HB3 -0.12 0.17 0.27 -0.04 1.80 2.08 1lwuG1 ARG 117 HG2 -0.04 -0.05 -0.20 -0.04 1.67 1.34 1lwuG1 ARG 117 HG3 -0.02 -0.02 0.00 -0.04 1.67 1.59 1lwuG1 ARG 117 HD2 0.03 0.02 0.03 -0.04 3.22 3.26 1lwuG1 ARG 117 HD3 0.05 -0.00 0.03 -0.04 3.22 3.25 1lwuG1 ARG 118 H -0.17 0.34 -0.08 -0.55 8.46 8.00 1lwuG1 ARG 118 HA -0.06 0.01 0.38 -0.75 4.34 3.91 1lwuG1 ARG 118 HB2 -0.10 0.11 0.08 -0.04 1.90 1.95 1lwuG1 ARG 118 HB3 -0.06 -0.01 0.02 -0.04 1.80 1.70 1lwuG1 ARG 118 HG2 -0.12 -0.02 0.05 -0.04 1.67 1.54 1lwuG1 ARG 118 HG3 -0.33 0.08 0.05 -0.04 1.67 1.43 1lwuG1 ARG 118 HD2 -0.12 0.04 0.03 -0.04 3.22 3.14 1lwuG1 ARG 118 HD3 -0.06 -0.01 0.01 -0.04 3.22 3.12 1lwuG1 ILE 119 H -0.06 0.40 -0.31 -0.55 8.25 7.73 1lwuG1 ILE 119 HA -0.01 -0.03 0.40 -0.75 4.18 3.78 1lwuG1 ILE 119 HB -0.01 0.13 0.11 -0.04 1.89 2.08 1lwuG1 ILE 119 HG12 -0.02 -0.08 0.04 -0.04 1.49 1.38 1lwuG1 ILE 119 HG13 -0.04 0.08 0.13 -0.04 1.21 1.34 1lwuG1 ILE 119 HG23 0.01 -0.01 0.11 -0.04 0.93 0.99 1lwuG1 ILE 119 HD13 -0.01 -0.01 0.03 -0.04 0.88 0.85 1lwuG1 ASN 120 H -0.03 0.48 -0.72 -0.55 8.53 7.71 1lwuG1 ASN 120 HA -0.00 0.18 0.86 -0.75 4.76 5.04 1lwuG1 ASN 120 HB2 -0.02 0.17 0.02 -0.04 2.88 3.00 1lwuG1 ASN 120 HB3 -0.03 0.01 0.12 -0.04 2.79 2.85 1lwuG1 ASN 120 HD21 -0.06 -0.02 0.01 -0.04 7.03 6.92 1lwuG1 ASN 120 HD22 -0.04 -0.03 -0.08 -0.04 7.74 7.56 1lwuG1 MET 121 H -0.02 0.49 0.25 -0.55 8.47 8.64 1lwuG1 MET 121 HA -0.01 0.05 0.61 -0.75 4.52 4.40 1lwuG1 MET 121 HB2 -0.02 0.03 0.07 -0.04 2.15 2.19 1lwuG1 MET 121 HB3 -0.02 0.09 0.23 -0.04 2.03 2.29 1lwuG1 MET 121 HG2 -0.01 -0.04 -0.09 -0.04 2.63 2.45 1lwuG1 MET 121 HG3 -0.01 -0.02 0.07 -0.04 2.56 2.57 1lwuG1 MET 121 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.02 1lwuG1 GLN 122 H -0.01 0.75 0.18 -0.55 8.47 8.84 1lwuG1 GLN 122 HA -0.00 0.00 0.43 -0.75 4.36 4.03 1lwuG1 GLN 122 HB2 -0.00 0.07 -0.06 -0.04 2.15 2.13 1lwuG1 GLN 122 HB3 -0.00 -0.03 0.08 -0.04 2.02 2.03 1lwuG1 GLN 122 HG2 -0.01 -0.08 0.04 -0.04 2.40 2.31 1lwuG1 GLN 122 HG3 -0.02 0.55 0.05 -0.04 2.39 2.93 1lwuG1 GLN 122 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 1lwuG1 GLN 122 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.59 1lwuG1 LEU 123 H 0.00 0.11 -1.09 -0.55 8.37 6.85 1lwuG1 LEU 123 HA 0.02 0.05 0.51 -0.75 4.35 4.18 1lwuG1 LEU 123 HB2 0.01 0.29 0.07 -0.04 1.64 1.96 1lwuG1 LEU 123 HB3 0.02 0.22 -0.16 -0.04 1.64 1.69 1lwuG1 LEU 123 HG 0.02 0.05 -0.15 -0.04 1.64 1.52 1lwuG1 LEU 123 HD13 0.05 -0.03 -0.05 -0.04 0.93 0.85 1lwuG1 LEU 123 HD23 0.03 -0.06 -0.09 -0.04 0.89 0.73 1lwuG1 GLN 124 H -0.00 0.34 0.04 -0.55 8.47 8.30 1lwuG1 GLN 124 HA 0.00 0.08 0.42 -0.75 4.36 4.11 1lwuG1 GLN 124 HB2 -0.01 0.05 0.22 -0.04 2.15 2.37 1lwuG1 GLN 124 HB3 -0.01 -0.05 0.07 -0.04 2.02 1.99 1lwuG1 GLN 124 HG2 -0.02 -0.00 0.10 -0.04 2.40 2.44 1lwuG1 GLN 124 HG3 -0.01 0.20 0.19 -0.04 2.39 2.73 1lwuG1 GLN 124 HE21 -0.03 -0.05 0.02 -0.04 6.97 6.87 1lwuG1 GLN 124 HE22 -0.03 0.04 0.03 -0.04 7.69 7.69 1lwuG1 GLN 125 H 0.00 0.57 -0.17 -0.55 8.47 8.33 1lwuG1 GLN 125 HA 0.01 -0.00 0.41 -0.75 4.36 4.02 1lwuG1 GLN 125 HB2 0.00 0.06 0.12 -0.04 2.15 2.29 1lwuG1 GLN 125 HB3 0.01 -0.06 0.04 -0.04 2.02 1.97 1lwuG1 GLN 125 HG2 0.00 -0.06 0.05 -0.04 2.40 2.35 1lwuG1 GLN 125 HG3 -0.00 0.48 0.09 -0.04 2.39 2.91 1lwuG1 GLN 125 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.90 1lwuG1 GLN 125 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 1lwuG1 LEU 126 H 0.01 0.54 -0.20 -0.55 8.37 8.17 1lwuG1 LEU 126 HA 0.02 -0.09 0.39 -0.75 4.35 3.92 1lwuG1 LEU 126 HB2 0.02 0.26 0.26 -0.04 1.64 2.13 1lwuG1 LEU 126 HB3 0.02 -0.01 0.06 -0.04 1.64 1.67 1lwuG1 LEU 126 HG 0.01 -0.07 0.07 -0.04 1.64 1.61 1lwuG1 LEU 126 HD13 0.01 0.04 0.06 -0.04 0.93 0.99 1lwuG1 LEU 126 HD23 0.01 -0.00 0.02 -0.04 0.89 0.87 1lwuG1 THR 127 H 0.02 0.44 -0.55 -0.55 8.28 7.64 1lwuG1 THR 127 HA 0.04 0.06 0.54 -0.75 4.39 4.27 1lwuG1 THR 127 HB 0.01 0.16 0.21 -0.04 4.32 4.66 1lwuG1 THR 127 HG23 0.02 -0.05 -0.07 -0.04 1.22 1.08 1lwuG1 LEU 128 H 0.02 0.52 -0.04 -0.55 8.37 8.32 1lwuG1 LEU 128 HA 0.05 0.05 0.64 -0.75 4.35 4.33 1lwuG1 LEU 128 HB2 0.02 0.17 0.33 -0.04 1.64 2.12 1lwuG1 LEU 128 HB3 0.03 -0.09 0.06 -0.04 1.64 1.60 1lwuG1 LEU 128 HG 0.00 0.20 0.11 -0.04 1.64 1.91 1lwuG1 LEU 128 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.88 1lwuG1 LEU 128 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.83 1lwuG1 LEU 129 H 0.03 0.70 0.20 -0.55 8.37 8.75 1lwuG1 LEU 129 HA 0.03 -0.05 0.36 -0.75 4.35 3.94 1lwuG1 LEU 129 HB2 0.02 0.03 0.09 -0.04 1.64 1.74 1lwuG1 LEU 129 HB3 0.02 0.11 0.02 -0.04 1.64 1.74 1lwuG1 LEU 129 HG 0.01 -0.00 0.02 -0.04 1.64 1.63 1lwuG1 LEU 129 HD13 0.01 -0.02 0.06 -0.04 0.93 0.94 1lwuG1 LEU 129 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1lwuG1 GLN 130 H 0.04 0.14 -1.25 -0.55 8.47 6.86 1lwuG1 GLN 130 HA 0.02 0.03 0.51 -0.75 4.36 4.16 1lwuG1 GLN 130 HB2 0.03 0.12 0.12 -0.04 2.15 2.38 1lwuG1 GLN 130 HB3 0.05 0.19 0.08 -0.04 2.02 2.31 1lwuG1 GLN 130 HG2 0.04 -0.14 -0.33 -0.04 2.40 1.93 1lwuG1 GLN 130 HG3 0.02 0.39 0.11 -0.04 2.39 2.87 1lwuG1 GLN 130 HE21 0.07 -0.11 0.03 -0.04 6.97 6.92 1lwuG1 GLN 130 HE22 0.07 0.16 0.10 -0.04 7.69 7.98 1lwuG1 HIS 131 H 0.14 0.40 0.10 -0.55 8.41 8.51 1lwuG1 HIS 131 HA 0.00 0.06 0.59 -0.75 4.63 4.53 1lwuG1 HIS 131 HB2 0.01 0.06 0.18 -0.04 3.26 3.47 1lwuG1 HIS 131 HB3 0.01 0.07 0.27 -0.04 3.20 3.50 1lwuG1 HIS 131 HD2 0.01 0.03 0.04 -0.04 6.97 7.00 1lwuG1 HIS 131 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.65 1lwuG1 ASN 132 H 0.09 0.70 -0.08 -0.55 8.53 8.69 1lwuG1 ASN 132 HA -0.01 0.04 0.48 -0.75 4.76 4.52 1lwuG1 ASN 132 HB2 0.03 0.08 0.06 -0.04 2.88 3.01 1lwuG1 ASN 132 HB3 0.02 -0.04 -0.02 -0.04 2.79 2.71 1lwuG1 ASN 132 HD21 0.05 0.00 -0.04 -0.04 7.03 7.00 1lwuG1 ASN 132 HD22 0.03 -0.00 -0.03 -0.04 7.74 7.70 1lwuG1 ILE 133 H -0.01 0.48 -0.26 -0.55 8.25 7.91 1lwuG1 ILE 133 HA -0.03 -0.04 0.47 -0.75 4.18 3.83 1lwuG1 ILE 133 HB -0.02 0.23 0.15 -0.04 1.89 2.21 1lwuG1 ILE 133 HG12 -0.01 -0.12 0.06 -0.04 1.49 1.38 1lwuG1 ILE 133 HG13 -0.00 0.26 0.19 -0.04 1.21 1.61 1lwuG1 ILE 133 HG23 -0.03 -0.02 -0.03 -0.04 0.93 0.81 1lwuG1 ILE 133 HD13 -0.00 -0.02 0.04 -0.04 0.88 0.86 1lwuG1 LYS 134 H -0.09 0.26 -0.57 -0.55 8.42 7.46 1lwuG1 LYS 134 HA -0.08 0.03 0.41 -0.75 4.32 3.92 1lwuG1 LYS 134 HB2 -0.08 0.20 0.18 -0.04 1.87 2.13 1lwuG1 LYS 134 HB3 -0.26 0.17 0.17 -0.04 1.79 1.84 1lwuG1 LYS 134 HG2 -0.08 -0.05 0.04 -0.04 1.46 1.33 1lwuG1 LYS 134 HG3 -0.05 0.01 0.01 -0.04 1.46 1.39 1lwuG1 LYS 134 HD2 -0.17 0.03 -0.11 -0.04 1.69 1.40 1lwuG1 LYS 134 HD3 -0.10 -0.06 -0.17 -0.04 1.68 1.31 1lwuG1 LYS 134 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1lwuG1 LYS 134 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1lwuG1 THR 135 H -0.20 0.38 -0.26 -0.55 8.28 7.65 1lwuG1 THR 135 HA -0.11 0.10 0.69 -0.75 4.39 4.31 1lwuG1 THR 135 HB -0.07 -0.07 0.05 -0.04 4.32 4.19 1lwuG1 THR 135 HG23 -0.32 0.06 0.03 -0.04 1.22 0.95 1lwuG1 GLN 136 H -0.06 0.89 0.16 -0.55 8.47 8.91 1lwuG1 GLN 136 HA -0.02 -0.01 0.44 -0.75 4.36 4.01 1lwuG1 GLN 136 HB2 -0.02 0.07 0.13 -0.04 2.15 2.29 1lwuG1 GLN 136 HB3 -0.03 0.04 0.16 -0.04 2.02 2.15 1lwuG1 GLN 136 HG2 -0.01 -0.03 -0.12 -0.04 2.40 2.20 1lwuG1 GLN 136 HG3 -0.01 -0.03 0.05 -0.04 2.39 2.36 1lwuG1 GLN 136 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.92 1lwuG1 GLN 136 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.63 1lwuG1 VAL 137 H -0.04 0.67 -0.21 -0.55 8.24 8.10 1lwuG1 VAL 137 HA -0.02 -0.04 0.31 -0.75 4.13 3.62 1lwuG1 VAL 137 HB -0.04 0.17 0.15 -0.04 2.12 2.36 1lwuG1 VAL 137 HG13 -0.05 -0.01 -0.14 -0.04 0.97 0.73 1lwuG1 VAL 137 HG23 -0.03 -0.04 0.01 -0.04 0.95 0.86 1lwuG1 SER 138 H -0.04 0.23 -0.78 -0.55 8.46 7.33 1lwuG1 SER 138 HA -0.02 0.05 0.62 -0.75 4.49 4.38 1lwuG1 SER 138 HB2 -0.04 0.13 0.16 -0.04 3.95 4.15 1lwuG1 SER 138 HB3 -0.04 0.12 0.27 -0.04 3.93 4.24 1lwuG1 GLN 139 H -0.03 0.82 0.20 -0.55 8.47 8.91 1lwuG1 GLN 139 HA -0.01 -0.01 0.43 -0.75 4.36 4.02 1lwuG1 GLN 139 HB2 -0.01 0.01 0.13 -0.04 2.15 2.24 1lwuG1 GLN 139 HB3 -0.02 0.07 0.23 -0.04 2.02 2.27 1lwuG1 GLN 139 HG2 -0.01 -0.02 -0.23 -0.04 2.40 2.10 1lwuG1 GLN 139 HG3 -0.01 -0.04 0.05 -0.04 2.39 2.35 1lwuG1 GLN 139 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 1lwuG1 GLN 139 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1lwuG1 ILE 140 H -0.01 0.83 -0.10 -0.55 8.25 8.42 1lwuG1 ILE 140 HA -0.00 -0.02 0.38 -0.75 4.18 3.78 1lwuG1 ILE 140 HB -0.01 0.10 0.03 -0.04 1.89 1.98 1lwuG1 ILE 140 HG12 -0.01 0.21 0.07 -0.04 1.49 1.72 1lwuG1 ILE 140 HG13 -0.01 -0.04 -0.08 -0.04 1.21 1.05 1lwuG1 ILE 140 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.77 1lwuG1 ILE 140 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.81 1lwuG1 LEU 141 H -0.01 0.40 -0.36 -0.55 8.37 7.86 1lwuG1 LEU 141 HA 0.01 -0.00 0.45 -0.75 4.35 4.06 1lwuG1 LEU 141 HB2 -0.00 0.13 0.19 -0.04 1.64 1.92 1lwuG1 LEU 141 HB3 -0.00 0.13 0.16 -0.04 1.64 1.88 1lwuG1 LEU 141 HG 0.01 -0.04 -0.02 -0.04 1.64 1.54 1lwuG1 LEU 141 HD13 0.01 -0.02 0.08 -0.04 0.93 0.96 1lwuG1 LEU 141 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.86 1lwuG1 ARG 142 H -0.00 0.48 -0.24 -0.55 8.46 8.14 1lwuG1 ARG 142 HA 0.00 0.02 0.44 -0.75 4.34 4.05 1lwuG1 ARG 142 HB2 -0.00 0.06 0.14 -0.04 1.90 2.05 1lwuG1 ARG 142 HB3 -0.01 0.12 0.22 -0.04 1.80 2.09 1lwuG1 ARG 142 HG2 -0.00 -0.05 -0.13 -0.04 1.67 1.45 1lwuG1 ARG 142 HG3 -0.00 -0.02 0.04 -0.04 1.67 1.65 1lwuG1 ARG 142 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 1lwuG1 ARG 142 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.16 1lwuG1 VAL 143 H -0.00 0.56 0.04 -0.55 8.24 8.29 1lwuG1 VAL 143 HA -0.01 -0.02 0.42 -0.75 4.13 3.76 1lwuG1 VAL 143 HB -0.01 0.13 0.17 -0.04 2.12 2.38 1lwuG1 VAL 143 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 1lwuG1 VAL 143 HG23 -0.01 -0.00 0.06 -0.04 0.95 0.95 1lwuG1 GLU 144 H 0.01 0.53 -0.36 -0.55 8.60 8.23 1lwuG1 GLU 144 HA 0.03 -0.04 0.34 -0.75 4.29 3.87 1lwuG1 GLU 144 HB2 0.03 0.13 0.27 -0.04 2.09 2.47 1lwuG1 GLU 144 HB3 0.05 0.05 0.06 -0.04 1.99 2.11 1lwuG1 GLU 144 HG2 0.07 -0.03 0.05 -0.04 2.34 2.39 1lwuG1 GLU 144 HG3 0.05 -0.03 0.03 -0.04 2.34 2.35 1lwuG1 VAL 145 H 0.01 0.50 -0.20 -0.55 8.24 8.01 1lwuG1 VAL 145 HA 0.04 0.06 0.62 -0.75 4.13 4.09 1lwuG1 VAL 145 HB 0.02 0.07 0.15 -0.04 2.12 2.32 1lwuG1 VAL 145 HG13 0.00 0.08 -0.00 -0.04 0.97 1.01 1lwuG1 VAL 145 HG23 0.02 -0.02 0.05 -0.04 0.95 0.96 1lwuG1 ASP 146 H -0.01 0.57 0.06 -0.55 8.40 8.47 1lwuG1 ASP 146 HA -0.01 0.02 0.45 -0.75 4.63 4.34 1lwuG1 ASP 146 HB2 -0.02 0.04 0.21 -0.04 2.71 2.90 1lwuG1 ASP 146 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.61 1lwuG1 ILE 147 H -0.06 0.90 -0.00 -0.55 8.25 8.54 1lwuG1 ILE 147 HA -0.10 -0.03 0.44 -0.75 4.18 3.74 1lwuG1 ILE 147 HB -0.18 0.18 0.09 -0.04 1.89 1.93 1lwuG1 ILE 147 HG12 -0.09 -0.06 0.03 -0.04 1.49 1.34 1lwuG1 ILE 147 HG13 -0.07 0.07 0.07 -0.04 1.21 1.25 1lwuG1 ILE 147 HG23 -0.37 -0.02 -0.10 -0.04 0.93 0.40 1lwuG1 ILE 147 HD13 -0.07 -0.01 -0.05 -0.04 0.88 0.70 1lwuG1 ASP 148 H -0.07 0.32 -0.39 -0.55 8.40 7.71 1lwuG1 ASP 148 HA -0.07 -0.03 0.39 -0.75 4.63 4.16 1lwuG1 ASP 148 HB2 0.12 0.13 0.22 -0.04 2.71 3.14 1lwuG1 ASP 148 HB3 0.04 0.17 0.28 -0.04 2.70 3.15 1lwuG1 VAL 149 H -0.01 0.68 -0.04 -0.55 8.24 8.33 1lwuG1 VAL 149 HA 0.02 0.00 0.43 -0.75 4.13 3.82 1lwuG1 VAL 149 HB -0.01 0.11 0.19 -0.04 2.12 2.37 1lwuG1 VAL 149 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.80 1lwuG1 VAL 149 HG23 0.01 0.04 0.07 -0.04 0.95 1.02 1lwuG1 ALA 150 H -0.03 0.60 -0.16 -0.55 8.40 8.26 1lwuG1 ALA 150 HA -0.01 0.02 0.44 -0.75 4.34 4.04 1lwuG1 ALA 150 HB3 -0.03 -0.00 0.11 -0.04 1.41 1.44 1lwuG1 LEU 151 H -0.05 0.72 0.09 -0.55 8.37 8.58 1lwuG1 LEU 151 HA 0.03 -0.03 0.36 -0.75 4.35 3.95 1lwuG1 LEU 151 HB2 0.00 0.13 0.11 -0.04 1.64 1.84 1lwuG1 LEU 151 HB3 0.07 -0.12 0.03 -0.04 1.64 1.57 1lwuG1 LEU 151 HG -0.13 0.21 0.16 -0.04 1.64 1.83 1lwuG1 LEU 151 HD13 -0.26 -0.02 -0.03 -0.04 0.93 0.59 1lwuG1 LEU 151 HD23 -0.03 -0.03 0.03 -0.04 0.89 0.83 1lwuG1 ARG 152 H 0.05 0.45 -0.43 -0.55 8.46 7.99 1lwuG1 ARG 152 HA 0.17 -0.06 0.35 -0.75 4.34 4.04 1lwuG1 ARG 152 HB2 0.08 0.10 0.14 -0.04 1.90 2.18 1lwuG1 ARG 152 HB3 0.02 0.17 0.05 -0.04 1.80 2.00 1lwuG1 ARG 152 HG2 -0.02 -0.02 0.03 -0.04 1.67 1.61 1lwuG1 ARG 152 HG3 0.10 -0.07 0.10 -0.04 1.67 1.76 1lwuG1 ARG 152 HD2 0.02 0.01 0.01 -0.04 3.22 3.23 1lwuG1 ARG 152 HD3 0.04 -0.04 0.02 -0.04 3.22 3.20 1lwuG1 ALA 153 H 0.00 0.76 -0.33 -0.55 8.40 8.28 1lwuG1 ALA 153 HA -0.05 -0.01 0.44 -0.75 4.34 3.97 1lwuG1 ALA 153 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 1lwuG1 CYS 154 H 0.01 0.57 -0.20 -0.55 8.50 8.33 1lwuG1 CYS 154 HA -0.02 0.05 0.42 -0.75 4.58 4.28 1lwuG1 CYS 154 HB2 0.13 0.06 0.07 -0.04 2.97 3.19 1lwuG1 CYS 154 HB3 0.06 -0.06 0.06 -0.04 2.97 2.98 1lwuG1 LYS 155 H -0.33 0.38 -0.25 -0.55 8.42 7.67 1lwuG1 LYS 155 HA -0.53 -0.02 0.37 -0.75 4.32 3.39 1lwuG1 LYS 155 HB2 -2.34 -0.06 0.10 -0.04 1.87 -0.48 1lwuG1 LYS 155 HB3 -0.59 0.21 0.14 -0.04 1.79 1.51 1lwuG1 LYS 155 HG2 -0.26 0.02 -0.30 -0.04 1.46 0.88 1lwuG1 LYS 155 HG3 -0.34 -0.02 -0.03 -0.04 1.46 1.04 1lwuG1 LYS 155 HD2 -0.31 -0.03 0.00 -0.04 1.69 1.31 1lwuG1 LYS 155 HD3 -0.28 0.03 0.01 -0.04 1.68 1.40 1lwuG1 LYS 155 HE2 -0.09 0.00 -0.04 -0.04 2.99 2.83 1lwuG1 LYS 155 HE3 -0.06 -0.00 -0.02 -0.04 2.99 2.86 1lwuG1 GLY 156 H -0.16 0.26 -0.38 -0.55 8.43 7.60 1lwuG1 GLY 156 HA2 -0.08 0.12 0.55 -0.51 4.01 4.09 1lwuG1 GLY 156 HA3 -0.08 -0.02 0.31 -0.51 4.01 3.70 1lwuG1 SER 157 H -0.05 0.49 -0.44 -0.55 8.46 7.92 1lwuG1 SER 157 HA -0.02 0.16 0.92 -0.75 4.49 4.80 1lwuG1 SER 157 HB2 -0.02 0.04 -0.15 -0.04 3.95 3.78 1lwuG1 SER 157 HB3 -0.02 -0.04 0.00 -0.04 3.93 3.84 1lwuG1 CYS 158 H -0.00 0.50 0.13 -0.55 8.50 8.58 1lwuG1 CYS 158 HA 0.01 0.16 1.01 -0.75 4.58 5.00 1lwuG1 CYS 158 HB2 0.06 0.12 -0.04 -0.04 2.97 3.07 1lwuG1 CYS 158 HB3 0.03 -0.12 0.08 -0.04 2.97 2.93 1lwuG1 ALA 159 H 0.02 0.08 0.14 -0.55 8.40 8.09 1lwuG1 ALA 159 HA 0.02 0.08 0.37 -0.75 4.34 4.05 1lwuG1 ALA 159 HB3 0.02 -0.02 0.11 -0.04 1.41 1.48 1lwuG1 ARG 160 H 0.04 0.05 -0.04 -0.55 8.46 7.96 1lwuG1 ARG 160 HA 0.06 0.21 0.95 -0.75 4.34 4.80 1lwuG1 ARG 160 HB2 0.03 -0.00 -0.03 -0.04 1.90 1.86 1lwuG1 ARG 160 HB3 0.03 -0.07 0.07 -0.04 1.80 1.79 1lwuG1 ARG 160 HG2 0.01 -0.05 -0.08 -0.04 1.67 1.51 1lwuG1 ARG 160 HG3 0.02 0.05 -0.40 -0.04 1.67 1.30 1lwuG1 ARG 160 HD2 0.01 0.06 -0.00 -0.04 3.22 3.25 1lwuG1 ARG 160 HD3 0.04 -0.01 0.11 -0.04 3.22 3.32 1lwuG1 TYR 161 H 0.15 0.18 0.13 -0.55 8.29 8.20 1lwuG1 TYR 161 HA 0.01 0.09 0.77 -0.75 4.56 4.68 1lwuG1 TYR 161 HB2 0.01 0.14 0.04 -0.04 3.06 3.21 1lwuG1 TYR 161 HB3 0.01 -0.00 0.14 -0.04 2.98 3.08 1lwuG1 TYR 161 HD2 0.01 -0.03 -0.05 -0.04 7.15 7.04 1lwuG1 TYR 161 HE2 0.02 0.02 -0.11 -0.04 6.85 6.74 1lwuG1 LEU 162 H 0.06 0.09 0.05 -0.55 8.37 8.02 1lwuG1 LEU 162 HA -0.15 0.10 0.42 -0.75 4.35 3.96 1lwuG1 LEU 162 HB2 -0.01 0.02 0.14 -0.04 1.64 1.75 1lwuG1 LEU 162 HB3 -0.07 -0.28 0.23 -0.04 1.64 1.48 1lwuG1 LEU 162 HG -0.02 -0.02 0.03 -0.04 1.64 1.59 1lwuG1 LEU 162 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 1lwuG1 LEU 162 HD23 -0.03 0.12 0.04 -0.04 0.89 0.98 1lwuG1 GLU 163 H -0.15 0.10 0.06 -0.55 8.60 8.07 1lwuG1 GLU 163 HA -0.22 0.02 0.30 -0.75 4.29 3.63 1lwuG1 GLU 163 HB2 -0.34 0.41 0.63 -0.04 2.09 2.75 1lwuG1 GLU 163 HB3 -0.15 -0.08 -0.20 -0.04 1.99 1.52 1lwuG1 GLU 163 HG2 -0.08 -0.02 -0.03 -0.04 2.34 2.17 1lwuG1 GLU 163 HG3 -0.05 -0.03 -0.13 -0.04 2.34 2.09 1lwuG1 TYR 164 H 0.09 0.25 0.15 -0.55 8.29 8.23 1lwuG1 TYR 164 HA -0.03 0.12 0.93 -0.75 4.56 4.83 1lwuG1 TYR 164 HB2 0.00 -0.06 -0.21 -0.04 3.06 2.76 1lwuG1 TYR 164 HB3 0.01 0.05 0.08 -0.04 2.98 3.08 1lwuG1 TYR 164 HD2 -0.00 0.03 0.02 -0.04 7.15 7.16 1lwuG1 TYR 164 HE2 -0.00 -0.00 0.02 -0.04 6.85 6.82 1lwuG1 ARG 165 H -0.78 0.08 0.12 -0.55 8.46 7.33 1lwuG1 ARG 165 HA -0.17 0.14 0.50 -0.75 4.34 4.07 1lwuG1 ARG 165 HB2 -0.18 -0.08 0.12 -0.04 1.90 1.72 1lwuG1 ARG 165 HB3 -0.24 0.02 0.08 -0.04 1.80 1.62 1lwuG1 ARG 165 HG2 -0.62 -0.00 0.02 -0.04 1.67 1.02 1lwuG1 ARG 165 HG3 -0.41 0.04 -0.35 -0.04 1.67 0.90 1lwuG1 ARG 165 HD2 -0.16 0.02 -0.02 -0.04 3.22 3.03 1lwuG1 ARG 165 HD3 -0.16 0.01 -0.05 -0.04 3.22 2.98 1lwuG1 LEU 166 H -0.11 0.12 0.07 -0.55 8.37 7.90 1lwuG1 LEU 166 HA -0.05 -0.02 0.38 -0.75 4.35 3.92 1lwuG1 LEU 166 HB2 0.02 0.23 -0.47 -0.04 1.64 1.39 1lwuG1 LEU 166 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.53 1lwuG1 LEU 166 HG 0.10 0.03 0.13 -0.04 1.64 1.87 1lwuG1 LEU 166 HD13 0.09 -0.00 -0.01 -0.04 0.93 0.97 1lwuG1 LEU 166 HD23 0.03 -0.03 0.00 -0.04 0.89 0.85 1lwuG1 ASP 167 H -0.02 0.27 0.13 -0.55 8.40 8.24 1lwuG1 ASP 167 HA -0.01 0.10 0.29 -0.75 4.63 4.26 1lwuG1 ASP 167 HB2 -0.02 -0.09 0.24 -0.04 2.71 2.80 1lwuG1 ASP 167 HB3 -0.02 0.40 0.39 -0.04 2.70 3.42 1lwuG1 LYS 168 H -0.02 0.12 0.11 -0.55 8.42 8.08 1lwuG1 LYS 168 HA -0.01 -0.06 0.48 -0.75 4.32 3.97 1lwuG1 LYS 168 HB2 -0.01 0.26 -0.04 -0.04 1.87 2.04 1lwuG1 LYS 168 HB3 -0.01 -0.12 -0.01 -0.04 1.79 1.60 1lwuG1 LYS 168 HG2 -0.02 -0.02 -0.14 -0.04 1.46 1.23 1lwuG1 LYS 168 HG3 -0.02 0.08 -0.07 -0.04 1.46 1.42 1lwuG1 LYS 168 HD2 -0.01 -0.03 0.05 -0.04 1.69 1.65 1lwuG1 LYS 168 HD3 -0.02 -0.05 0.12 -0.04 1.68 1.69 1lwuG1 LYS 168 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1lwuG1 LYS 168 HE3 -0.02 0.05 -0.01 -0.04 2.99 2.97 1lwuG1 GLU 169 H -0.01 0.10 0.25 -0.55 8.60 8.39 1lwuG1 GLU 169 HA -0.01 0.26 0.87 -0.75 4.29 4.65 1lwuG1 GLU 169 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 1lwuG1 GLU 169 HB3 -0.01 0.04 -0.02 -0.04 1.99 1.96 1lwuG1 GLU 169 HG2 -0.00 0.07 0.00 -0.04 2.34 2.36 1lwuG1 GLU 169 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.32 1lwuG1 LYS 170 H -0.01 0.01 0.17 -0.55 8.42 8.04 1lwuG1 LYS 170 HA -0.01 0.10 0.40 -0.75 4.32 4.06 1lwuG1 LYS 170 HB2 -0.01 0.06 0.01 -0.04 1.87 1.89 1lwuG1 LYS 170 HB3 -0.01 0.09 0.17 -0.04 1.79 2.00 1lwuG1 LYS 170 HG2 -0.01 0.06 0.10 -0.04 1.46 1.57 1lwuG1 LYS 170 HG3 -0.01 -0.20 0.18 -0.04 1.46 1.39 1lwuG1 LYS 170 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 1lwuG1 LYS 170 HD3 -0.01 0.06 0.05 -0.04 1.68 1.74 1lwuG1 LYS 170 HE2 -0.01 0.02 0.04 -0.04 2.99 3.00 1lwuG1 LYS 170 HE3 -0.01 -0.05 0.06 -0.04 2.99 2.95 1lwuG1 ASN 171 H -0.01 -0.18 -1.46 -0.55 8.53 6.32 1lwuG1 ASN 171 HA -0.02 0.21 0.76 -0.75 4.76 4.96 1lwuG1 ASN 171 HB2 -0.01 0.12 -0.12 -0.04 2.88 2.83 1lwuG1 ASN 171 HB3 -0.01 0.06 -0.01 -0.04 2.79 2.79 1lwuG1 ASN 171 HD21 -0.01 -0.05 -0.14 -0.04 7.03 6.78 1lwuG1 ASN 171 HD22 -0.01 0.06 -0.51 -0.04 7.74 7.24 1lwuG1 LEU 172 H -0.02 -0.00 0.05 -0.55 8.37 7.86 1lwuG1 LEU 172 HA -0.03 0.17 0.58 -0.75 4.35 4.32 1lwuG1 LEU 172 HB2 -0.01 0.05 0.19 -0.04 1.64 1.82 1lwuG1 LEU 172 HB3 -0.01 -0.02 0.15 -0.04 1.64 1.72 1lwuG1 LEU 172 HG -0.02 0.03 0.14 -0.04 1.64 1.75 1lwuG1 LEU 172 HD13 -0.01 0.01 0.05 -0.04 0.93 0.94 1lwuG1 LEU 172 HD23 -0.01 -0.01 0.09 -0.04 0.89 0.92 1lwuG1 GLN 173 H -0.02 0.15 -0.35 -0.55 8.47 7.70 1lwuG1 GLN 173 HA -0.03 0.22 0.88 -0.75 4.36 4.68 1lwuG1 GLN 173 HB2 -0.01 -0.07 0.08 -0.04 2.15 2.10 1lwuG1 GLN 173 HB3 -0.01 0.02 -0.01 -0.04 2.02 1.98 1lwuG1 GLN 173 HG2 -0.01 0.11 -0.10 -0.04 2.40 2.36 1lwuG1 GLN 173 HG3 -0.01 -0.04 -0.10 -0.04 2.39 2.20 1lwuG1 GLN 173 HE21 0.00 0.04 -0.02 -0.04 6.97 6.95 1lwuG1 GLN 173 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.58 1lwuG1 LEU 174 H -0.02 0.21 -0.16 -0.55 8.37 7.85 1lwuG1 LEU 174 HA -0.03 0.02 0.35 -0.75 4.35 3.94 1lwuG1 LEU 174 HB2 -0.02 0.14 0.12 -0.04 1.64 1.85 1lwuG1 LEU 174 HB3 -0.02 0.01 0.18 -0.04 1.64 1.77 1lwuG1 LEU 174 HG -0.01 -0.06 0.14 -0.04 1.64 1.67 1lwuG1 LEU 174 HD13 -0.01 0.03 0.10 -0.04 0.93 1.01 1lwuG1 LEU 174 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 1lwuG1 GLU 175 H -0.05 -0.07 -1.48 -0.55 8.60 6.44 1lwuG1 GLU 175 HA -0.06 0.16 0.58 -0.75 4.29 4.21 1lwuG1 GLU 175 HB2 -0.07 0.02 -0.03 -0.04 2.09 1.97 1lwuG1 GLU 175 HB3 -0.05 0.26 0.06 -0.04 1.99 2.22 1lwuG1 GLU 175 HG2 -0.06 -0.20 -0.70 -0.04 2.34 1.34 1lwuG1 GLU 175 HG3 -0.10 -0.10 -0.01 -0.04 2.34 2.08 1lwuG1 LYS 176 H -0.12 0.23 -0.04 -0.55 8.42 7.94 1lwuG1 LYS 176 HA -0.43 0.08 0.40 -0.75 4.32 3.62 1lwuG1 LYS 176 HB2 -0.15 0.06 0.13 -0.04 1.87 1.87 1lwuG1 LYS 176 HB3 -0.47 -0.01 0.09 -0.04 1.79 1.36 1lwuG1 LYS 176 HG2 -0.18 -0.00 0.05 -0.04 1.46 1.28 1lwuG1 LYS 176 HG3 -0.12 0.00 0.10 -0.04 1.46 1.40 1lwuG1 LYS 176 HD2 -0.04 0.01 0.15 -0.04 1.69 1.77 1lwuG1 LYS 176 HD3 -0.02 -0.04 0.06 -0.04 1.68 1.64 1lwuG1 LYS 176 HE2 -0.02 -0.04 0.05 -0.04 2.99 2.94 1lwuG1 LYS 176 HE3 -0.04 0.11 0.13 -0.04 2.99 3.16 1lwuG1 ALA 177 H -0.10 0.35 -0.33 -0.55 8.40 7.77 1lwuG1 ALA 177 HA -0.01 0.08 0.44 -0.75 4.34 4.10 1lwuG1 ALA 177 HB3 -0.02 0.01 0.00 -0.04 1.41 1.36 1lwuG1 ALA 178 H -0.05 0.31 -0.24 -0.55 8.40 7.88 1lwuG1 ALA 178 HA -0.00 0.03 0.40 -0.75 4.34 4.01 1lwuG1 ALA 178 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 1lwuG1 SER 179 H -0.13 0.09 -0.82 -0.55 8.46 7.05 1lwuG1 SER 179 HA -0.02 0.13 0.54 -0.75 4.49 4.39 1lwuG1 SER 179 HB2 -0.13 0.07 0.01 -0.04 3.95 3.85 1lwuG1 SER 179 HB3 -0.38 -0.06 0.11 -0.04 3.93 3.56 1lwuG1 TYR 180 H -0.04 0.38 -0.18 -0.55 8.29 7.90 1lwuG1 TYR 180 HA 0.02 0.12 0.72 -0.75 4.56 4.66 1lwuG1 TYR 180 HB2 0.01 0.12 0.18 -0.04 3.06 3.33 1lwuG1 TYR 180 HB3 0.01 -0.09 0.11 -0.04 2.98 2.96 1lwuG1 TYR 180 HD2 0.01 0.02 -0.08 -0.04 7.15 7.05 1lwuG1 TYR 180 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 1lwuG1 ILE 181 H 0.08 0.33 -0.27 -0.55 8.25 7.84 1lwuG1 ILE 181 HA 0.06 0.02 0.48 -0.75 4.18 4.00 1lwuG1 ILE 181 HB 0.03 -0.05 0.17 -0.04 1.89 2.00 1lwuG1 ILE 181 HG12 0.03 0.05 0.00 -0.04 1.49 1.53 1lwuG1 ILE 181 HG13 0.03 0.04 -0.00 -0.04 1.21 1.24 1lwuG1 ILE 181 HG23 0.04 0.09 0.03 -0.04 0.93 1.05 1lwuG1 ILE 181 HD13 0.01 -0.02 0.04 -0.04 0.88 0.88 1lwuG1 ALA 182 H 0.10 0.77 -1.06 -0.55 8.40 7.66 1lwuG1 ALA 182 HA 0.06 0.17 0.46 -0.75 4.34 4.27 1lwuG1 ALA 182 HB3 0.08 0.06 0.03 -0.04 1.41 1.54 1lwuG1 ASN 183 H 0.05 0.11 -0.58 -0.55 8.53 7.57 1lwuG1 ASN 183 HA 0.06 0.03 0.36 -0.75 4.76 4.46 1lwuG1 ASN 183 HB2 0.02 0.06 -0.07 -0.04 2.88 2.85 1lwuG1 ASN 183 HB3 0.01 -0.02 0.13 -0.04 2.79 2.87 1lwuG1 ASN 183 HD21 0.03 0.03 0.02 -0.04 7.03 7.07 1lwuG1 ASN 183 HD22 0.02 0.03 0.01 -0.04 7.74 7.76 1lwuG1 LEU 184 H 0.05 0.03 -1.37 -0.55 8.37 6.53 1lwuG1 LEU 184 HA 0.05 0.04 0.32 -0.75 4.35 4.01 1lwuG1 LEU 184 HB2 0.04 0.03 0.00 -0.04 1.64 1.67 1lwuG1 LEU 184 HB3 0.03 -0.02 0.09 -0.04 1.64 1.70 1lwuG1 LEU 184 HG 0.04 0.08 0.07 -0.04 1.64 1.79 1lwuG1 LEU 184 HD13 0.03 -0.06 -0.13 -0.04 0.93 0.73 1lwuG1 LEU 184 HD23 0.03 -0.04 -0.06 -0.04 0.89 0.77 1lwuG1 LYS 185 H 0.10 0.34 -1.12 -0.55 8.42 7.18 1lwuG1 LYS 185 HA 0.04 0.18 0.86 -0.75 4.32 4.66 1lwuG1 LYS 185 HB2 0.06 0.08 -0.07 -0.04 1.87 1.90 1lwuG1 LYS 185 HB3 0.10 -0.06 0.03 -0.04 1.79 1.82 1lwuG1 LYS 185 HG2 0.06 -0.06 -0.42 -0.04 1.46 1.00 1lwuG1 LYS 185 HG3 0.03 -0.01 -0.03 -0.04 1.46 1.42 1lwuG1 LYS 185 HD2 0.05 0.02 -0.04 -0.04 1.69 1.69 1lwuG1 LYS 185 HD3 0.09 -0.02 -0.05 -0.04 1.68 1.65 1lwuG1 LYS 185 HE2 0.07 -0.04 -0.06 -0.04 2.99 2.92 1lwuG1 LYS 185 HE3 0.04 0.00 -0.03 -0.04 2.99 2.96 1lwuG1 PHE 186 H 0.25 0.15 0.12 -0.55 8.34 8.30 1lwuG1 PHE 186 HA 0.05 -0.07 0.32 -0.75 4.62 4.18 1lwuG1 PHE 186 HB2 0.02 0.04 0.21 -0.04 3.15 3.39 1lwuG1 PHE 186 HB3 0.02 0.03 0.15 -0.04 3.06 3.22 1lwuG1 PHE 186 HD2 0.04 0.00 -0.03 -0.04 7.28 7.25 1lwuG1 PHE 186 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 1lwuG1 PHE 186 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.27 1lwuG1 GLU 187 H -0.20 0.11 0.14 -0.55 8.60 8.11 1lwuG1 GLU 187 HA -0.09 0.15 0.93 -0.75 4.29 4.52 1lwuG1 GLU 187 HB2 -0.20 -0.04 0.17 -0.04 2.09 1.98 1lwuG1 GLU 187 HB3 -0.30 -0.01 -0.01 -0.04 1.99 1.63 1lwuG1 GLU 187 HG2 -0.09 -0.01 0.07 -0.04 2.34 2.27 1lwuG1 GLU 187 HG3 -0.07 0.25 -0.02 -0.04 2.34 2.46 1lwuG1 ARG 188 H -0.08 0.19 0.07 -0.55 8.46 8.08 1lwuG1 ARG 188 HA -0.04 0.03 0.46 -0.75 4.34 4.03 1lwuG1 ARG 188 HB2 0.03 0.07 0.07 -0.04 1.90 2.03 1lwuG1 ARG 188 HB3 -0.00 0.03 0.01 -0.04 1.80 1.80 1lwuG1 ARG 188 HG2 0.05 0.10 -0.06 -0.04 1.67 1.72 1lwuG1 ARG 188 HG3 0.05 -0.37 -0.08 -0.04 1.67 1.22 1lwuG1 ARG 188 HD2 0.02 0.01 0.10 -0.04 3.22 3.30 1lwuG1 ARG 188 HD3 0.10 0.07 0.01 -0.04 3.22 3.35 1lwuG1 PHE 189 H 0.33 0.13 0.22 -0.55 8.34 8.46 1lwuG1 PHE 189 HA -0.06 0.20 0.76 -0.75 4.62 4.77 1lwuG1 PHE 189 HB2 -0.06 -0.01 0.12 -0.04 3.15 3.16 1lwuG1 PHE 189 HB3 -0.04 0.02 0.11 -0.04 3.06 3.11 1lwuG1 PHE 189 HD2 -0.10 -0.07 0.09 -0.04 7.28 7.16 1lwuG1 PHE 189 HE2 -0.11 -0.00 0.04 -0.04 7.38 7.26 1lwuG1 PHE 189 HZ -0.07 -0.01 0.01 -0.04 7.32 7.21 1lwuG1 GLU 190 H 0.09 0.05 -0.05 -0.55 8.60 8.14 1lwuG1 GLU 190 HA 0.05 0.22 0.58 -0.75 4.29 4.38 1lwuG1 GLU 190 HB2 0.03 0.07 0.18 -0.04 2.09 2.32 1lwuG1 GLU 190 HB3 0.04 -0.01 0.09 -0.04 1.99 2.07 1lwuG1 GLU 190 HG2 0.05 -0.14 0.02 -0.04 2.34 2.24 1lwuG1 GLU 190 HG3 0.03 0.06 -0.08 -0.04 2.34 2.31 1lwuG1 GLU 191 H 0.00 0.10 -1.10 -0.55 8.60 7.05 1lwuG1 GLU 191 HA 0.00 0.13 0.65 -0.75 4.29 4.32 1lwuG1 GLU 191 HB2 -0.03 -0.03 -0.01 -0.04 2.09 1.98 1lwuG1 GLU 191 HB3 -0.02 -0.05 -0.09 -0.04 1.99 1.78 1lwuG1 GLU 191 HG2 -0.08 0.08 0.01 -0.04 2.34 2.31 1lwuG1 GLU 191 HG3 -0.07 -0.04 -0.14 -0.04 2.34 2.05 1lwuG1 VAL 192 H -0.01 0.17 0.01 -0.55 8.24 7.86 1lwuG1 VAL 192 HA -0.02 0.07 0.58 -0.75 4.13 4.00 1lwuG1 VAL 192 HB -0.00 0.10 0.11 -0.04 2.12 2.29 1lwuG1 VAL 192 HG13 -0.01 -0.03 -0.03 -0.04 0.97 0.86 1lwuG1 VAL 192 HG23 -0.06 -0.00 0.03 -0.04 0.95 0.88 1lwuG1 VAL 193 H -0.00 0.09 0.06 -0.55 8.24 7.84 1lwuG1 VAL 193 HA 0.00 0.21 0.37 -0.75 4.13 3.96 1lwuG1 VAL 193 HB -0.00 -0.01 0.09 -0.04 2.12 2.16 1lwuG1 VAL 193 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 1lwuG1 VAL 193 HG23 -0.00 0.02 0.00 -0.04 0.95 0.93