============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 6 1.000 28.487 25.737 29.681 -99.200 -91.000 PHE 24 1.000 24.686 33.634 29.190 -99.200 -91.000 HIS 26 0.900 16.570 27.955 24.728 -99.200 -91.000 TYR 35 0.840 24.755 26.713 32.134 -99.200 -91.000 PHE 42 1.000 31.364 23.218 33.467 -99.200 -91.000 TYR 50 0.840 36.083 21.357 31.869 -99.200 -91.000 TYR 51 0.840 37.558 28.601 24.005 -99.200 -91.000 PHE 52 1.000 34.421 27.124 31.138 -99.200 -91.000 TYR 54 0.840 31.494 36.854 26.663 -99.200 -91.000 HIS 55 0.900 30.355 34.213 19.950 -99.200 -91.000 PHE 79 1.000 37.005 38.352 27.647 -99.200 -91.000 TYR 82 0.840 32.905 51.148 27.045 -99.200 -91.000 TYR 84 0.840 27.368 58.257 21.428 -99.200 -91.000 PHE 87 1.000 19.949 47.443 18.589 -99.200 -91.000 PHE 105 1.000 30.179 33.059 38.754 -99.200 -91.000 PHE 124 1.000 29.229 30.744 30.277 -99.200 -91.000 PHE 127 1.000 34.977 23.446 23.491 -99.200 -91.000 PHE 130 1.000 43.521 18.560 25.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pk6B1 THR 92 HA 0.02 -0.07 0.19 -0.75 4.39 3.78 1pk6B1 THR 92 HB 0.01 -0.02 -0.02 -0.04 4.32 4.25 1pk6B1 THR 92 HG23 0.01 0.00 0.03 -0.04 1.22 1.23 1pk6B1 GLN 93 H 0.02 0.13 0.03 -0.55 8.47 8.12 1pk6B1 GLN 93 HA 0.04 0.16 0.84 -0.75 4.36 4.65 1pk6B1 GLN 93 HB2 0.04 0.00 0.19 -0.04 2.15 2.33 1pk6B1 GLN 93 HB3 0.06 -0.03 0.03 -0.04 2.02 2.04 1pk6B1 GLN 93 HG2 0.04 0.04 -0.08 -0.04 2.40 2.36 1pk6B1 GLN 93 HG3 0.05 -0.01 -0.00 -0.04 2.39 2.39 1pk6B1 GLN 93 HE21 0.03 -0.02 -0.07 -0.04 6.97 6.88 1pk6B1 GLN 93 HE22 0.03 0.05 -0.12 -0.04 7.69 7.61 1pk6B1 LYS 94 H 0.03 0.29 0.07 -0.55 8.42 8.26 1pk6B1 LYS 94 HA 0.01 0.12 0.60 -0.75 4.32 4.31 1pk6B1 LYS 94 HB2 0.03 -0.03 0.20 -0.04 1.87 2.02 1pk6B1 LYS 94 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 1pk6B1 LYS 94 HG2 -0.00 0.02 -0.08 -0.04 1.46 1.36 1pk6B1 LYS 94 HG3 0.01 0.05 -0.12 -0.04 1.46 1.37 1pk6B1 LYS 94 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 1pk6B1 LYS 94 HD3 0.00 -0.03 0.01 -0.04 1.68 1.61 1pk6B1 LYS 94 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1pk6B1 LYS 94 HE3 0.01 0.05 -0.03 -0.04 2.99 2.98 1pk6B1 ILE 95 H 0.05 0.30 0.18 -0.55 8.25 8.23 1pk6B1 ILE 95 HA 0.15 0.29 0.94 -0.75 4.18 4.81 1pk6B1 ILE 95 HB 0.21 -0.05 0.11 -0.04 1.89 2.12 1pk6B1 ILE 95 HG12 0.20 0.04 -0.11 -0.04 1.49 1.58 1pk6B1 ILE 95 HG13 0.12 -0.09 -0.67 -0.04 1.21 0.54 1pk6B1 ILE 95 HG23 0.47 0.01 -0.19 -0.04 0.93 1.17 1pk6B1 ILE 95 HD13 0.21 0.01 -0.07 -0.04 0.88 0.99 1pk6B1 ALA 96 H 0.16 0.43 0.28 -0.55 8.40 8.72 1pk6B1 ALA 96 HA 0.09 0.27 0.82 -0.75 4.34 4.77 1pk6B1 ALA 96 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.34 1pk6B1 PHE 97 H -0.23 0.71 0.40 -0.55 8.34 8.67 1pk6B1 PHE 97 HA -0.03 0.11 0.49 -0.75 4.62 4.44 1pk6B1 PHE 97 HB2 -0.07 0.11 0.16 -0.04 3.15 3.30 1pk6B1 PHE 97 HB3 0.11 -0.06 -0.19 -0.04 3.06 2.87 1pk6B1 PHE 97 HD2 -0.44 0.02 -0.22 -0.04 7.28 6.59 1pk6B1 PHE 97 HE2 -0.98 0.03 -0.25 -0.04 7.38 6.13 1pk6B1 PHE 97 HZ -0.98 0.05 -0.28 -0.04 7.32 6.07 1pk6B1 SER 98 H 0.02 0.56 0.34 -0.55 8.46 8.83 1pk6B1 SER 98 HA -0.29 0.26 0.87 -0.75 4.49 4.58 1pk6B1 SER 98 HB2 -0.06 -0.10 0.13 -0.04 3.95 3.89 1pk6B1 SER 98 HB3 -0.04 0.00 0.02 -0.04 3.93 3.87 1pk6B1 ALA 99 H -0.10 0.80 0.40 -0.55 8.40 8.95 1pk6B1 ALA 99 HA 0.10 0.15 1.17 -0.75 4.34 5.00 1pk6B1 ALA 99 HB3 0.10 0.03 -0.06 -0.04 1.41 1.43 1pk6B1 THR 100 H 0.28 0.70 0.35 -0.55 8.28 9.05 1pk6B1 THR 100 HA 0.48 0.31 1.24 -0.75 4.39 5.67 1pk6B1 THR 100 HB 0.22 0.03 0.10 -0.04 4.32 4.62 1pk6B1 THR 100 HG23 0.19 -0.02 -0.12 -0.04 1.22 1.22 1pk6B1 ARG 101 H 0.26 0.55 0.38 -0.55 8.46 9.10 1pk6B1 ARG 101 HA 0.05 -0.09 0.96 -0.75 4.34 4.51 1pk6B1 ARG 101 HB2 -0.57 0.07 0.11 -0.04 1.90 1.47 1pk6B1 ARG 101 HB3 -0.10 -0.01 0.21 -0.04 1.80 1.87 1pk6B1 ARG 101 HG2 -0.07 0.03 -0.13 -0.04 1.67 1.45 1pk6B1 ARG 101 HG3 -0.15 0.04 0.19 -0.04 1.67 1.71 1pk6B1 ARG 101 HD2 -0.36 0.00 -0.03 -0.04 3.22 2.79 1pk6B1 ARG 101 HD3 -0.15 -0.04 -0.10 -0.04 3.22 2.89 1pk6B1 THR 102 H 0.06 -0.04 0.23 -0.55 8.28 7.98 1pk6B1 THR 102 HA 0.02 0.31 0.76 -0.75 4.39 4.73 1pk6B1 THR 102 HB -0.01 0.01 0.04 -0.04 4.32 4.32 1pk6B1 THR 102 HG23 -0.00 0.00 -0.28 -0.04 1.22 0.90 1pk6B1 ILE 103 H 0.01 -0.11 0.17 -0.55 8.25 7.76 1pk6B1 ILE 103 HA 0.01 0.02 0.45 -0.75 4.18 3.90 1pk6B1 ILE 103 HB -0.02 0.03 0.16 -0.04 1.89 2.02 1pk6B1 ILE 103 HG12 0.01 0.04 0.04 -0.04 1.49 1.54 1pk6B1 ILE 103 HG13 0.03 -0.17 0.11 -0.04 1.21 1.13 1pk6B1 ILE 103 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 1pk6B1 ILE 103 HD13 0.01 0.03 0.02 -0.04 0.88 0.89 1pk6B1 ASN 104 H -0.00 0.10 0.18 -0.55 8.53 8.26 1pk6B1 ASN 104 HA -0.01 0.17 0.73 -0.75 4.76 4.90 1pk6B1 ASN 104 HB2 0.00 0.07 0.14 -0.04 2.88 3.05 1pk6B1 ASN 104 HB3 -0.00 -0.05 0.27 -0.04 2.79 2.97 1pk6B1 ASN 104 HD21 0.00 -0.02 0.02 -0.04 7.03 6.98 1pk6B1 ASN 104 HD22 0.00 -0.02 0.07 -0.04 7.74 7.75 1pk6B1 VAL 105 H -0.02 0.50 0.02 -0.55 8.24 8.18 1pk6B1 VAL 105 HA -0.01 0.11 0.67 -0.75 4.13 4.14 1pk6B1 VAL 105 HB -0.02 0.00 -0.06 -0.04 2.12 2.00 1pk6B1 VAL 105 HG13 -0.02 0.03 0.01 -0.04 0.97 0.95 1pk6B1 VAL 105 HG23 -0.01 -0.03 -0.30 -0.04 0.95 0.56 1pk6B1 PRO 106 HA -0.03 0.09 0.49 -0.51 4.44 4.49 1pk6B1 PRO 106 HB2 -0.02 0.01 -0.07 -0.04 2.28 2.16 1pk6B1 PRO 106 HB3 -0.02 0.02 0.11 -0.04 2.02 2.08 1pk6B1 PRO 106 HG2 -0.02 0.02 0.05 -0.04 2.03 2.04 1pk6B1 PRO 106 HG3 -0.02 0.03 0.04 -0.04 2.03 2.05 1pk6B1 PRO 106 HD2 -0.02 0.09 0.16 -0.04 3.68 3.87 1pk6B1 PRO 106 HD3 -0.02 0.13 0.17 -0.04 3.65 3.89 1pk6B1 LEU 107 H -0.03 0.17 0.23 -0.55 8.37 8.19 1pk6B1 LEU 107 HA -0.03 0.14 0.80 -0.75 4.35 4.50 1pk6B1 LEU 107 HB2 -0.03 0.01 0.20 -0.04 1.64 1.78 1pk6B1 LEU 107 HB3 -0.03 0.02 0.03 -0.04 1.64 1.62 1pk6B1 LEU 107 HG -0.05 0.04 0.03 -0.04 1.64 1.62 1pk6B1 LEU 107 HD13 -0.06 -0.00 -0.01 -0.04 0.93 0.82 1pk6B1 LEU 107 HD23 -0.07 0.02 -0.02 -0.04 0.89 0.77 1pk6B1 ARG 108 H -0.02 0.15 0.13 -0.55 8.46 8.16 1pk6B1 ARG 108 HA -0.01 0.13 0.69 -0.75 4.34 4.39 1pk6B1 ARG 108 HB2 -0.02 -0.00 0.01 -0.04 1.90 1.85 1pk6B1 ARG 108 HB3 -0.01 0.02 0.03 -0.04 1.80 1.80 1pk6B1 ARG 108 HG2 -0.02 0.04 -0.13 -0.04 1.67 1.52 1pk6B1 ARG 108 HG3 -0.02 0.01 -0.03 -0.04 1.67 1.59 1pk6B1 ARG 108 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1pk6B1 ARG 108 HD3 -0.02 0.04 -0.10 -0.04 3.22 3.10 1pk6B1 ARG 109 H -0.01 0.09 0.06 -0.55 8.46 8.05 1pk6B1 ARG 109 HA -0.00 0.13 0.08 -0.75 4.34 3.80 1pk6B1 ARG 109 HB2 -0.00 0.03 -0.05 -0.04 1.90 1.83 1pk6B1 ARG 109 HB3 -0.00 0.00 0.02 -0.04 1.80 1.78 1pk6B1 ARG 109 HG2 0.00 0.09 -0.27 -0.04 1.67 1.45 1pk6B1 ARG 109 HG3 0.00 -0.17 -0.20 -0.04 1.67 1.26 1pk6B1 ARG 109 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 1pk6B1 ARG 109 HD3 -0.00 0.03 -0.07 -0.04 3.22 3.14 1pk6B1 ASP 110 H 0.00 0.39 0.02 -0.55 8.40 8.27 1pk6B1 ASP 110 HA 0.02 0.11 0.28 -0.75 4.63 4.28 1pk6B1 ASP 110 HB2 0.01 0.21 0.01 -0.04 2.71 2.89 1pk6B1 ASP 110 HB3 0.02 -0.03 0.13 -0.04 2.70 2.78 1pk6B1 GLN 111 H 0.00 0.33 -0.44 -0.55 8.47 7.82 1pk6B1 GLN 111 HA -0.01 0.09 0.56 -0.75 4.36 4.25 1pk6B1 GLN 111 HB2 -0.01 -0.04 -0.07 -0.04 2.15 1.99 1pk6B1 GLN 111 HB3 -0.01 0.07 0.09 -0.04 2.02 2.12 1pk6B1 GLN 111 HG2 -0.03 0.19 -0.39 -0.04 2.40 2.14 1pk6B1 GLN 111 HG3 -0.03 -0.02 0.02 -0.04 2.39 2.32 1pk6B1 GLN 111 HE21 -0.03 0.02 0.02 -0.04 6.97 6.94 1pk6B1 GLN 111 HE22 -0.03 0.07 0.02 -0.04 7.69 7.70 1pk6B1 THR 112 H -0.03 0.13 0.15 -0.55 8.28 7.98 1pk6B1 THR 112 HA 0.11 0.08 0.51 -0.75 4.39 4.34 1pk6B1 THR 112 HB -0.13 -0.05 0.14 -0.04 4.32 4.25 1pk6B1 THR 112 HG23 -0.16 0.00 -0.22 -0.04 1.22 0.80 1pk6B1 ILE 113 H 0.08 0.61 0.39 -0.55 8.25 8.78 1pk6B1 ILE 113 HA -0.06 0.01 0.52 -0.75 4.18 3.89 1pk6B1 ILE 113 HB 0.05 -0.03 0.05 -0.04 1.89 1.92 1pk6B1 ILE 113 HG12 -0.07 0.01 -0.05 -0.04 1.49 1.35 1pk6B1 ILE 113 HG13 -0.01 0.04 0.00 -0.04 1.21 1.20 1pk6B1 ILE 113 HG23 -0.35 -0.01 -0.23 -0.04 0.93 0.30 1pk6B1 ILE 113 HD13 -0.06 -0.04 -0.29 -0.04 0.88 0.46 1pk6B1 ARG 114 H -0.08 0.14 0.16 -0.55 8.46 8.13 1pk6B1 ARG 114 HA 0.17 0.14 0.59 -0.75 4.34 4.48 1pk6B1 ARG 114 HB2 0.00 0.17 -0.17 -0.04 1.90 1.86 1pk6B1 ARG 114 HB3 -0.03 -0.07 0.09 -0.04 1.80 1.75 1pk6B1 ARG 114 HG2 0.08 -0.23 -0.42 -0.04 1.67 1.06 1pk6B1 ARG 114 HG3 0.07 0.11 -0.38 -0.04 1.67 1.43 1pk6B1 ARG 114 HD2 -0.00 0.19 -0.08 -0.04 3.22 3.28 1pk6B1 ARG 114 HD3 0.00 -0.11 -0.04 -0.04 3.22 3.03 1pk6B1 PHE 115 H 0.55 0.21 0.01 -0.55 8.34 8.56 1pk6B1 PHE 115 HA 0.17 0.06 0.59 -0.75 4.62 4.69 1pk6B1 PHE 115 HB2 0.38 -0.02 0.05 -0.04 3.15 3.51 1pk6B1 PHE 115 HB3 0.23 -0.04 -0.54 -0.04 3.06 2.67 1pk6B1 PHE 115 HD2 0.24 0.03 -0.04 -0.04 7.28 7.47 1pk6B1 PHE 115 HE2 0.01 -0.02 -0.32 -0.04 7.38 7.00 1pk6B1 PHE 115 HZ -0.06 -0.03 -0.21 -0.04 7.32 6.98 1pk6B1 ASP 116 H 0.14 0.09 -0.04 -0.55 8.40 8.04 1pk6B1 ASP 116 HA 0.17 0.17 0.41 -0.75 4.63 4.62 1pk6B1 ASP 116 HB2 0.10 0.00 0.02 -0.04 2.71 2.79 1pk6B1 ASP 116 HB3 0.08 0.07 0.05 -0.04 2.70 2.86 1pk6B1 HIS 117 H 0.29 0.58 -0.01 -0.55 8.41 8.72 1pk6B1 HIS 117 HA 0.11 0.16 0.95 -0.75 4.63 5.09 1pk6B1 HIS 117 HB2 0.09 -0.06 -0.02 -0.04 3.26 3.23 1pk6B1 HIS 117 HB3 0.12 -0.04 0.09 -0.04 3.20 3.33 1pk6B1 HIS 117 HD2 0.06 0.00 -0.01 -0.04 6.97 6.98 1pk6B1 HIS 117 HE1 0.05 -0.02 -0.11 -0.04 7.75 7.63 1pk6B1 VAL 118 H -0.11 0.20 0.17 -0.55 8.24 7.95 1pk6B1 VAL 118 HA 0.02 0.16 1.05 -0.75 4.13 4.62 1pk6B1 VAL 118 HB 0.17 0.04 -0.01 -0.04 2.12 2.28 1pk6B1 VAL 118 HG13 0.04 0.02 0.08 -0.04 0.97 1.07 1pk6B1 VAL 118 HG23 0.04 -0.00 -0.37 -0.04 0.95 0.58 1pk6B1 ILE 119 H -0.01 0.71 0.50 -0.55 8.25 8.90 1pk6B1 ILE 119 HA -0.05 0.12 0.75 -0.75 4.18 4.25 1pk6B1 ILE 119 HB 0.01 0.02 0.16 -0.04 1.89 2.04 1pk6B1 ILE 119 HG12 0.13 0.01 -0.07 -0.04 1.49 1.53 1pk6B1 ILE 119 HG13 0.09 0.01 -0.10 -0.04 1.21 1.16 1pk6B1 ILE 119 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 1pk6B1 ILE 119 HD13 0.10 -0.02 -0.09 -0.04 0.88 0.84 1pk6B1 THR 120 H 0.01 0.39 0.39 -0.55 8.28 8.52 1pk6B1 THR 120 HA 0.02 0.18 0.81 -0.75 4.39 4.65 1pk6B1 THR 120 HB -0.01 -0.10 0.01 -0.04 4.32 4.18 1pk6B1 THR 120 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 1pk6B1 ASN 121 H 0.07 0.15 0.09 -0.55 8.53 8.29 1pk6B1 ASN 121 HA 0.21 0.19 0.70 -0.75 4.76 5.10 1pk6B1 ASN 121 HB2 0.15 0.06 -0.19 -0.04 2.88 2.86 1pk6B1 ASN 121 HB3 0.10 0.00 0.17 -0.04 2.79 3.02 1pk6B1 ASN 121 HD21 0.13 0.71 0.16 -0.04 7.03 7.99 1pk6B1 ASN 121 HD22 0.15 -0.04 0.05 -0.04 7.74 7.86 1pk6B1 MET 122 H 0.10 0.33 0.27 -0.55 8.47 8.63 1pk6B1 MET 122 HA 0.07 0.01 0.61 -0.75 4.52 4.46 1pk6B1 MET 122 HB2 0.07 -0.12 0.24 -0.04 2.15 2.30 1pk6B1 MET 122 HB3 0.06 0.27 0.13 -0.04 2.03 2.45 1pk6B1 MET 122 HG2 0.03 0.03 0.10 -0.04 2.63 2.75 1pk6B1 MET 122 HG3 0.04 -0.13 0.13 -0.04 2.56 2.56 1pk6B1 MET 122 HE3 0.01 0.04 -0.01 -0.04 2.10 2.09 1pk6B1 ASN 123 H 0.06 0.15 0.31 -0.55 8.53 8.51 1pk6B1 ASN 123 HA 0.06 0.04 0.36 -0.75 4.76 4.46 1pk6B1 ASN 123 HB2 0.10 0.13 -0.20 -0.04 2.88 2.88 1pk6B1 ASN 123 HB3 0.14 -0.02 0.22 -0.04 2.79 3.08 1pk6B1 ASN 123 HD21 0.05 0.01 0.02 -0.04 7.03 7.07 1pk6B1 ASN 123 HD22 0.05 -0.01 0.08 -0.04 7.74 7.82 1pk6B1 ASN 124 H 0.09 0.40 -0.20 -0.55 8.53 8.27 1pk6B1 ASN 124 HA 0.09 0.02 0.33 -0.75 4.76 4.44 1pk6B1 ASN 124 HB2 0.02 0.03 -0.06 -0.04 2.88 2.83 1pk6B1 ASN 124 HB3 0.02 0.02 0.19 -0.04 2.79 2.97 1pk6B1 ASN 124 HD21 0.03 -0.02 0.05 -0.04 7.03 7.05 1pk6B1 ASN 124 HD22 0.03 -0.00 -0.06 -0.04 7.74 7.66 1pk6B1 ASN 125 H 0.13 0.07 -0.34 -0.55 8.53 7.85 1pk6B1 ASN 125 HA -0.13 0.22 0.75 -0.75 4.76 4.84 1pk6B1 ASN 125 HB2 0.20 -0.06 -0.07 -0.04 2.88 2.91 1pk6B1 ASN 125 HB3 -0.63 0.06 0.07 -0.04 2.79 2.25 1pk6B1 ASN 125 HD21 0.11 -0.05 0.02 -0.04 7.03 7.06 1pk6B1 ASN 125 HD22 0.24 -0.04 -0.04 -0.04 7.74 7.87 1pk6B1 TYR 126 H 0.12 0.03 -0.13 -0.55 8.29 7.77 1pk6B1 TYR 126 HA -0.22 0.23 0.92 -0.75 4.56 4.74 1pk6B1 TYR 126 HB2 -0.77 -0.03 -0.09 -0.04 3.06 2.13 1pk6B1 TYR 126 HB3 -0.11 -0.05 0.03 -0.04 2.98 2.82 1pk6B1 TYR 126 HD2 -0.32 -0.03 -0.34 -0.04 7.15 6.43 1pk6B1 TYR 126 HE2 0.17 0.13 -0.37 -0.04 6.85 6.75 1pk6B1 GLU 127 H -0.80 0.61 0.16 -0.55 8.60 8.03 1pk6B1 GLU 127 HA -0.27 0.26 0.90 -0.75 4.29 4.42 1pk6B1 GLU 127 HB2 -0.22 0.12 -0.06 -0.04 2.09 1.89 1pk6B1 GLU 127 HB3 -0.30 -0.01 0.17 -0.04 1.99 1.81 1pk6B1 GLU 127 HG2 -0.14 0.09 -0.04 -0.04 2.34 2.21 1pk6B1 GLU 127 HG3 -0.17 -0.33 -0.14 -0.04 2.34 1.66 1pk6B1 PRO 128 HA 0.12 0.19 0.33 -0.51 4.44 4.57 1pk6B1 PRO 128 HB2 0.03 -0.01 0.05 -0.04 2.28 2.31 1pk6B1 PRO 128 HB3 0.13 0.21 0.10 -0.04 2.02 2.43 1pk6B1 PRO 128 HG2 0.05 0.04 0.09 -0.04 2.03 2.17 1pk6B1 PRO 128 HG3 0.18 0.04 0.01 -0.04 2.03 2.22 1pk6B1 PRO 128 HD2 -0.07 0.07 0.22 -0.04 3.68 3.86 1pk6B1 PRO 128 HD3 -0.09 0.38 0.19 -0.04 3.65 4.09 1pk6B1 ARG 129 H -0.08 0.11 -0.21 -0.55 8.46 7.73 1pk6B1 ARG 129 HA -0.01 0.10 0.39 -0.75 4.34 4.06 1pk6B1 ARG 129 HB2 -0.07 -0.02 -0.03 -0.04 1.90 1.74 1pk6B1 ARG 129 HB3 -0.04 0.04 -0.00 -0.04 1.80 1.75 1pk6B1 ARG 129 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 1pk6B1 ARG 129 HG3 -0.04 -0.03 0.04 -0.04 1.67 1.60 1pk6B1 ARG 129 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.14 1pk6B1 ARG 129 HD3 -0.03 0.02 -0.00 -0.04 3.22 3.17 1pk6B1 SER 130 H -0.13 0.10 -0.32 -0.55 8.46 7.57 1pk6B1 SER 130 HA -0.08 0.23 0.86 -0.75 4.49 4.75 1pk6B1 SER 130 HB2 -0.16 0.03 -0.07 -0.04 3.95 3.72 1pk6B1 SER 130 HB3 -0.12 0.01 -0.07 -0.04 3.93 3.70 1pk6B1 GLY 131 H -0.15 0.53 0.12 -0.55 8.43 8.39 1pk6B1 GLY 131 HA2 0.44 -0.03 0.28 -0.51 4.01 4.19 1pk6B1 GLY 131 HA3 0.28 0.20 0.64 -0.51 4.01 4.62 1pk6B1 LYS 132 H -0.16 0.04 -0.00 -0.55 8.42 7.74 1pk6B1 LYS 132 HA 0.32 0.30 1.02 -0.75 4.32 5.21 1pk6B1 LYS 132 HB2 -0.11 -0.07 -0.10 -0.04 1.87 1.55 1pk6B1 LYS 132 HB3 0.06 0.09 -0.15 -0.04 1.79 1.75 1pk6B1 LYS 132 HG2 -0.35 0.08 -0.38 -0.04 1.46 0.77 1pk6B1 LYS 132 HG3 -0.20 -0.09 -0.38 -0.04 1.46 0.74 1pk6B1 LYS 132 HD2 -0.25 -0.03 -0.14 -0.04 1.69 1.23 1pk6B1 LYS 132 HD3 -0.30 0.04 -0.20 -0.04 1.68 1.18 1pk6B1 LYS 132 HE2 -1.69 0.00 -0.19 -0.04 2.99 1.07 1pk6B1 LYS 132 HE3 -0.50 0.02 -0.13 -0.04 2.99 2.34 1pk6B1 PHE 133 H 0.35 0.85 0.36 -0.55 8.34 9.35 1pk6B1 PHE 133 HA -0.09 0.14 0.89 -0.75 4.62 4.81 1pk6B1 PHE 133 HB2 -0.11 -0.02 -0.03 -0.04 3.15 2.94 1pk6B1 PHE 133 HB3 0.11 -0.03 0.15 -0.04 3.06 3.25 1pk6B1 PHE 133 HD2 -0.10 -0.07 -0.28 -0.04 7.28 6.79 1pk6B1 PHE 133 HE2 -0.13 -0.05 -0.26 -0.04 7.38 6.89 1pk6B1 PHE 133 HZ 0.07 -0.03 -0.20 -0.04 7.32 7.12 1pk6B1 THR 134 H -0.76 0.72 0.22 -0.55 8.28 7.91 1pk6B1 THR 134 HA -0.19 0.25 0.99 -0.75 4.39 4.68 1pk6B1 THR 134 HB -0.24 0.01 0.05 -0.04 4.32 4.10 1pk6B1 THR 134 HG23 -0.11 0.02 -0.25 -0.04 1.22 0.84 1pk6B1 CYS 135 H -0.14 0.86 0.16 -0.55 8.50 8.84 1pk6B1 CYS 135 HA -0.19 -0.02 0.41 -0.75 4.58 4.02 1pk6B1 CYS 135 HB2 0.04 -0.02 -0.05 -0.04 2.97 2.90 1pk6B1 CYS 135 HB3 0.01 0.05 0.08 -0.04 2.97 3.07 1pk6B1 LYS 136 H 0.00 0.07 0.17 -0.55 8.42 8.11 1pk6B1 LYS 136 HA -0.01 0.13 0.72 -0.75 4.32 4.40 1pk6B1 LYS 136 HB2 0.03 -0.04 0.18 -0.04 1.87 2.00 1pk6B1 LYS 136 HB3 0.04 0.01 -0.04 -0.04 1.79 1.75 1pk6B1 LYS 136 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 1pk6B1 LYS 136 HG3 -0.06 0.09 -0.02 -0.04 1.46 1.43 1pk6B1 LYS 136 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 1pk6B1 LYS 136 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.60 1pk6B1 LYS 136 HE2 -0.02 -0.06 -0.00 -0.04 2.99 2.87 1pk6B1 LYS 136 HE3 -0.04 0.04 -0.00 -0.04 2.99 2.94 1pk6B1 VAL 137 H 0.15 0.04 0.09 -0.55 8.24 7.98 1pk6B1 VAL 137 HA 0.10 0.18 0.68 -0.75 4.13 4.34 1pk6B1 VAL 137 HB 0.23 -0.05 0.10 -0.04 2.12 2.36 1pk6B1 VAL 137 HG13 0.10 0.04 -0.04 -0.04 0.97 1.03 1pk6B1 VAL 137 HG23 0.10 -0.00 -0.01 -0.04 0.95 0.99 1pk6B1 PRO 138 HA 0.21 0.12 0.28 -0.51 4.44 4.54 1pk6B1 PRO 138 HB2 0.10 0.07 0.14 -0.04 2.28 2.54 1pk6B1 PRO 138 HB3 0.09 -0.22 0.16 -0.04 2.02 2.01 1pk6B1 PRO 138 HG2 0.08 -0.04 0.12 -0.04 2.03 2.15 1pk6B1 PRO 138 HG3 0.07 0.04 0.12 -0.04 2.03 2.22 1pk6B1 PRO 138 HD2 0.09 0.09 0.26 -0.04 3.68 4.07 1pk6B1 PRO 138 HD3 0.08 0.26 0.24 -0.04 3.65 4.19 1pk6B1 GLY 139 H 0.26 0.64 0.39 -0.55 8.43 9.17 1pk6B1 GLY 139 HA2 0.12 -0.01 0.37 -0.51 4.01 3.98 1pk6B1 GLY 139 HA3 0.10 0.16 0.76 -0.51 4.01 4.51 1pk6B1 LEU 140 H 0.05 0.72 0.36 -0.55 8.37 8.94 1pk6B1 LEU 140 HA 0.17 0.20 1.04 -0.75 4.35 5.00 1pk6B1 LEU 140 HB2 0.21 -0.07 0.26 -0.04 1.64 2.00 1pk6B1 LEU 140 HB3 0.12 0.03 0.01 -0.04 1.64 1.76 1pk6B1 LEU 140 HG 0.15 -0.01 -0.03 -0.04 1.64 1.71 1pk6B1 LEU 140 HD13 0.27 0.01 -0.02 -0.04 0.93 1.14 1pk6B1 LEU 140 HD23 0.12 0.00 -0.08 -0.04 0.89 0.90 1pk6B1 TYR 141 H 0.22 0.70 0.44 -0.55 8.29 9.10 1pk6B1 TYR 141 HA -0.26 0.16 1.20 -0.75 4.56 4.90 1pk6B1 TYR 141 HB2 0.02 0.01 0.04 -0.04 3.06 3.08 1pk6B1 TYR 141 HB3 -0.86 0.03 -0.04 -0.04 2.98 2.08 1pk6B1 TYR 141 HD2 -0.18 0.03 -0.37 -0.04 7.15 6.59 1pk6B1 TYR 141 HE2 0.17 -0.00 -0.20 -0.04 6.85 6.78 1pk6B1 TYR 142 H -0.70 0.61 0.38 -0.55 8.29 8.02 1pk6B1 TYR 142 HA -0.26 0.24 1.17 -0.75 4.56 4.95 1pk6B1 TYR 142 HB2 -0.46 -0.02 0.00 -0.04 3.06 2.54 1pk6B1 TYR 142 HB3 -1.49 -0.02 0.10 -0.04 2.98 1.54 1pk6B1 TYR 142 HD2 -0.21 -0.03 -0.21 -0.04 7.15 6.66 1pk6B1 TYR 142 HE2 -0.02 -0.03 -0.18 -0.04 6.85 6.58 1pk6B1 PHE 143 H -0.48 0.76 0.39 -0.55 8.34 8.46 1pk6B1 PHE 143 HA -0.43 0.26 1.13 -0.75 4.62 4.83 1pk6B1 PHE 143 HB2 -0.12 -0.01 0.11 -0.04 3.15 3.09 1pk6B1 PHE 143 HB3 0.08 0.03 0.02 -0.04 3.06 3.15 1pk6B1 PHE 143 HD2 -0.10 0.09 -0.09 -0.04 7.28 7.14 1pk6B1 PHE 143 HE2 -0.20 -0.00 -0.14 -0.04 7.38 7.00 1pk6B1 PHE 143 HZ -0.59 -0.00 -0.17 -0.04 7.32 6.52 1pk6B1 THR 144 H -0.11 0.72 0.40 -0.55 8.28 8.74 1pk6B1 THR 144 HA -0.19 0.19 0.91 -0.75 4.39 4.55 1pk6B1 THR 144 HB -0.38 -0.00 -0.20 -0.04 4.32 3.70 1pk6B1 THR 144 HG23 -0.04 -0.02 -0.16 -0.04 1.22 0.96 1pk6B1 TYR 145 H -0.51 0.57 0.43 -0.55 8.29 8.22 1pk6B1 TYR 145 HA -0.06 0.17 0.75 -0.75 4.56 4.67 1pk6B1 TYR 145 HB2 -0.00 0.18 0.18 -0.04 3.06 3.39 1pk6B1 TYR 145 HB3 0.01 -0.03 -0.12 -0.04 2.98 2.81 1pk6B1 TYR 145 HD2 -0.04 0.01 -0.32 -0.04 7.15 6.76 1pk6B1 TYR 145 HE2 -0.06 -0.01 -0.23 -0.04 6.85 6.51 1pk6B1 HIS 146 H 0.23 0.53 0.31 -0.55 8.41 8.94 1pk6B1 HIS 146 HA -0.04 0.35 0.97 -0.75 4.63 5.16 1pk6B1 HIS 146 HB2 0.07 -0.11 0.15 -0.04 3.26 3.33 1pk6B1 HIS 146 HB3 0.04 0.04 0.02 -0.04 3.20 3.25 1pk6B1 HIS 146 HD2 0.00 -0.04 -0.18 -0.04 6.97 6.71 1pk6B1 HIS 146 HE1 -0.05 -0.01 -0.07 -0.04 7.75 7.57 1pk6B1 ALA 147 H 0.22 0.59 0.24 -0.55 8.40 8.91 1pk6B1 ALA 147 HA 0.24 0.13 1.27 -0.75 4.34 5.23 1pk6B1 ALA 147 HB3 0.23 0.01 -0.01 -0.04 1.41 1.59 1pk6B1 SER 148 H 0.14 0.30 0.33 -0.55 8.46 8.68 1pk6B1 SER 148 HA 0.11 0.18 0.85 -0.75 4.49 4.87 1pk6B1 SER 148 HB2 0.10 0.15 -0.05 -0.04 3.95 4.12 1pk6B1 SER 148 HB3 0.12 -0.07 0.02 -0.04 3.93 3.96 1pk6B1 SER 149 H 0.06 0.60 0.41 -0.55 8.46 8.98 1pk6B1 SER 149 HA -0.03 -0.05 0.51 -0.75 4.49 4.17 1pk6B1 SER 149 HB2 0.03 0.20 -0.11 -0.04 3.95 4.02 1pk6B1 SER 149 HB3 0.04 -0.03 -0.17 -0.04 3.93 3.73 1pk6B1 ARG 150 H -0.16 0.11 0.00 -0.55 8.46 7.86 1pk6B1 ARG 150 HA -0.63 0.24 0.88 -0.75 4.34 4.08 1pk6B1 ARG 150 HB2 -0.55 -0.02 -0.09 -0.04 1.90 1.21 1pk6B1 ARG 150 HB3 -0.28 -0.02 -0.03 -0.04 1.80 1.43 1pk6B1 ARG 150 HG2 -0.46 0.01 0.12 -0.04 1.67 1.29 1pk6B1 ARG 150 HG3 -1.43 0.00 -0.03 -0.04 1.67 0.17 1pk6B1 ARG 150 HD2 -0.17 -0.02 -0.03 -0.04 3.22 2.96 1pk6B1 ARG 150 HD3 -0.12 -0.00 -0.03 -0.04 3.22 3.03 1pk6B1 GLY 151 H -0.09 0.15 -0.04 -0.55 8.43 7.90 1pk6B1 GLY 151 HA2 -0.07 0.25 0.55 -0.51 4.01 4.22 1pk6B1 GLY 151 HA3 -0.09 -0.04 0.42 -0.51 4.01 3.79 1pk6B1 ASN 152 H -0.10 0.12 0.23 -0.55 8.53 8.23 1pk6B1 ASN 152 HA 0.02 0.06 0.69 -0.75 4.76 4.78 1pk6B1 ASN 152 HB2 -0.25 -0.02 0.17 -0.04 2.88 2.74 1pk6B1 ASN 152 HB3 -0.55 0.01 -0.02 -0.04 2.79 2.20 1pk6B1 ASN 152 HD21 -0.45 0.02 -0.00 -0.04 7.03 6.56 1pk6B1 ASN 152 HD22 -0.57 0.01 0.01 -0.04 7.74 7.15 1pk6B1 LEU 153 H 0.22 0.52 0.27 -0.55 8.37 8.84 1pk6B1 LEU 153 HA 0.06 0.09 0.72 -0.75 4.35 4.46 1pk6B1 LEU 153 HB2 0.05 0.23 -0.20 -0.04 1.64 1.68 1pk6B1 LEU 153 HB3 0.11 0.02 0.05 -0.04 1.64 1.78 1pk6B1 LEU 153 HG 0.09 -0.06 -0.45 -0.04 1.64 1.18 1pk6B1 LEU 153 HD13 0.02 0.05 -0.25 -0.04 0.93 0.71 1pk6B1 LEU 153 HD23 0.09 0.01 -0.16 -0.04 0.89 0.79 1pk6B1 CYS 154 H 0.07 0.64 0.27 -0.55 8.50 8.93 1pk6B1 CYS 154 HA 0.13 0.37 1.09 -0.75 4.58 5.41 1pk6B1 CYS 154 HB2 0.08 -0.15 0.10 -0.04 2.97 2.95 1pk6B1 CYS 154 HB3 0.07 0.03 -0.08 -0.04 2.97 2.95 1pk6B1 VAL 155 H 0.11 0.66 0.31 -0.55 8.24 8.77 1pk6B1 VAL 155 HA -0.01 0.26 0.92 -0.75 4.13 4.54 1pk6B1 VAL 155 HB -0.09 0.03 -0.18 -0.04 2.12 1.84 1pk6B1 VAL 155 HG13 0.05 0.00 -0.05 -0.04 0.97 0.93 1pk6B1 VAL 155 HG23 -0.23 0.00 -0.23 -0.04 0.95 0.45 1pk6B1 ASN 156 H -0.04 0.68 0.28 -0.55 8.53 8.90 1pk6B1 ASN 156 HA -0.07 0.20 1.17 -0.75 4.76 5.31 1pk6B1 ASN 156 HB2 -0.06 0.01 0.10 -0.04 2.88 2.89 1pk6B1 ASN 156 HB3 -0.09 0.06 -0.04 -0.04 2.79 2.68 1pk6B1 ASN 156 HD21 -0.02 -0.06 -0.09 -0.04 7.03 6.81 1pk6B1 ASN 156 HD22 -0.02 0.05 -0.09 -0.04 7.74 7.64 1pk6B1 LEU 157 H -0.11 0.54 0.30 -0.55 8.37 8.55 1pk6B1 LEU 157 HA -0.15 0.15 0.75 -0.75 4.35 4.34 1pk6B1 LEU 157 HB2 0.11 -0.00 -0.00 -0.04 1.64 1.71 1pk6B1 LEU 157 HB3 -0.07 -0.19 0.18 -0.04 1.64 1.52 1pk6B1 LEU 157 HG -0.13 0.05 -0.18 -0.04 1.64 1.34 1pk6B1 LEU 157 HD13 -0.08 0.03 -0.07 -0.04 0.93 0.77 1pk6B1 LEU 157 HD23 0.07 -0.01 -0.13 -0.04 0.89 0.78 1pk6B1 MET 158 H -0.40 0.69 0.41 -0.55 8.47 8.62 1pk6B1 MET 158 HA -0.28 0.23 1.19 -0.75 4.52 4.91 1pk6B1 MET 158 HB2 -1.74 -0.02 -0.00 -0.04 2.15 0.34 1pk6B1 MET 158 HB3 -0.65 -0.01 -0.05 -0.04 2.03 1.29 1pk6B1 MET 158 HG2 -0.40 0.09 -0.22 -0.04 2.63 2.06 1pk6B1 MET 158 HG3 -0.42 -0.01 -0.23 -0.04 2.56 1.86 1pk6B1 MET 158 HE3 -0.07 0.01 -0.35 -0.04 2.10 1.65 1pk6B1 ARG 159 H -0.19 0.79 0.48 -0.55 8.46 8.99 1pk6B1 ARG 159 HA -0.13 0.34 0.91 -0.75 4.34 4.70 1pk6B1 ARG 159 HB2 -0.11 -0.00 -0.10 -0.04 1.90 1.65 1pk6B1 ARG 159 HB3 -0.08 -0.02 0.00 -0.04 1.80 1.66 1pk6B1 ARG 159 HG2 -0.02 -0.01 -0.14 -0.04 1.67 1.47 1pk6B1 ARG 159 HG3 -0.02 -0.00 0.04 -0.04 1.67 1.64 1pk6B1 ARG 159 HD2 0.02 0.02 -0.01 -0.04 3.22 3.20 1pk6B1 ARG 159 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.11 1pk6B1 GLY 160 H -0.00 0.27 0.28 -0.55 8.43 8.43 1pk6B1 GLY 160 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 1pk6B1 GLY 160 HA3 0.01 0.23 0.80 -0.51 4.01 4.55 1pk6B1 ARG 161 H 0.02 0.14 0.12 -0.55 8.46 8.18 1pk6B1 ARG 161 HA 0.02 0.31 0.87 -0.75 4.34 4.78 1pk6B1 ARG 161 HB2 0.01 -0.15 0.24 -0.04 1.90 1.96 1pk6B1 ARG 161 HB3 0.01 0.09 0.06 -0.04 1.80 1.91 1pk6B1 ARG 161 HG2 0.01 0.13 -0.23 -0.04 1.67 1.55 1pk6B1 ARG 161 HG3 0.02 -0.10 -0.11 -0.04 1.67 1.44 1pk6B1 ARG 161 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 1pk6B1 ARG 161 HD3 0.01 0.03 -0.01 -0.04 3.22 3.20 1pk6B1 GLU 162 H 0.01 0.07 0.17 -0.55 8.60 8.31 1pk6B1 GLU 162 HA 0.01 0.20 0.66 -0.75 4.29 4.41 1pk6B1 GLU 162 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 1pk6B1 GLU 162 HB3 0.00 0.03 0.09 -0.04 1.99 2.07 1pk6B1 GLU 162 HG2 0.00 -0.06 0.03 -0.04 2.34 2.28 1pk6B1 GLU 162 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 1pk6B1 ARG 163 H 0.02 -0.05 0.00 -0.55 8.46 7.89 1pk6B1 ARG 163 HA 0.03 0.20 0.80 -0.75 4.34 4.61 1pk6B1 ARG 163 HB2 0.01 -0.09 0.11 -0.04 1.90 1.90 1pk6B1 ARG 163 HB3 0.01 0.10 -0.00 -0.04 1.80 1.87 1pk6B1 ARG 163 HG2 0.01 -0.10 -0.33 -0.04 1.67 1.20 1pk6B1 ARG 163 HG3 0.01 -0.01 -0.04 -0.04 1.67 1.59 1pk6B1 ARG 163 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1pk6B1 ARG 163 HD3 0.01 0.17 0.11 -0.04 3.22 3.48 1pk6B1 ALA 164 H 0.07 0.16 -0.01 -0.55 8.40 8.08 1pk6B1 ALA 164 HA 0.03 0.15 0.66 -0.75 4.34 4.43 1pk6B1 ALA 164 HB3 0.14 0.01 -0.12 -0.04 1.41 1.40 1pk6B1 GLN 165 H -0.06 0.97 0.49 -0.55 8.47 9.33 1pk6B1 GLN 165 HA -0.03 0.13 0.79 -0.75 4.36 4.48 1pk6B1 GLN 165 HB2 -0.03 0.02 0.04 -0.04 2.15 2.14 1pk6B1 GLN 165 HB3 -0.03 0.01 0.06 -0.04 2.02 2.02 1pk6B1 GLN 165 HG2 -0.01 0.03 -0.03 -0.04 2.40 2.35 1pk6B1 GLN 165 HG3 -0.01 0.01 -0.41 -0.04 2.39 1.94 1pk6B1 GLN 165 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 1pk6B1 GLN 165 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.62 1pk6B1 LYS 166 H -0.06 0.15 0.14 -0.55 8.42 8.10 1pk6B1 LYS 166 HA -0.13 0.26 1.14 -0.75 4.32 4.83 1pk6B1 LYS 166 HB2 -0.10 0.07 -0.01 -0.04 1.87 1.79 1pk6B1 LYS 166 HB3 -0.07 -0.05 0.01 -0.04 1.79 1.63 1pk6B1 LYS 166 HG2 -0.06 -0.03 0.02 -0.04 1.46 1.36 1pk6B1 LYS 166 HG3 -0.08 0.03 -0.40 -0.04 1.46 0.96 1pk6B1 LYS 166 HD2 -0.07 0.00 -0.14 -0.04 1.69 1.45 1pk6B1 LYS 166 HD3 -0.05 -0.01 -0.06 -0.04 1.68 1.52 1pk6B1 LYS 166 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1pk6B1 LYS 166 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.86 1pk6B1 VAL 167 H -0.12 0.56 0.33 -0.55 8.24 8.46 1pk6B1 VAL 167 HA -0.06 0.07 0.56 -0.75 4.13 3.95 1pk6B1 VAL 167 HB -0.08 -0.09 0.12 -0.04 2.12 2.03 1pk6B1 VAL 167 HG13 -0.02 -0.00 -0.05 -0.04 0.97 0.85 1pk6B1 VAL 167 HG23 -0.08 0.02 -0.10 -0.04 0.95 0.74 1pk6B1 VAL 168 H -0.15 0.17 0.25 -0.55 8.24 7.96 1pk6B1 VAL 168 HA -0.17 0.24 0.72 -0.75 4.13 4.17 1pk6B1 VAL 168 HB -0.47 -0.01 0.14 -0.04 2.12 1.74 1pk6B1 VAL 168 HG13 -0.14 0.01 -0.13 -0.04 0.97 0.67 1pk6B1 VAL 168 HG23 -0.52 -0.02 -0.12 -0.04 0.95 0.25 1pk6B1 THR 169 H -0.29 0.28 0.19 -0.55 8.28 7.90 1pk6B1 THR 169 HA -0.15 0.27 1.05 -0.75 4.39 4.81 1pk6B1 THR 169 HB -0.10 -0.02 0.09 -0.04 4.32 4.25 1pk6B1 THR 169 HG23 -0.02 -0.01 -0.24 -0.04 1.22 0.91 1pk6B1 PHE 170 H 0.08 0.78 0.32 -0.55 8.34 8.96 1pk6B1 PHE 170 HA 0.03 0.17 1.02 -0.75 4.62 5.08 1pk6B1 PHE 170 HB2 0.19 -0.03 0.11 -0.04 3.15 3.39 1pk6B1 PHE 170 HB3 0.13 0.09 -0.02 -0.04 3.06 3.21 1pk6B1 PHE 170 HD2 0.13 0.05 -0.01 -0.04 7.28 7.40 1pk6B1 PHE 170 HE2 0.06 0.02 -0.03 -0.04 7.38 7.38 1pk6B1 PHE 170 HZ 0.02 0.22 0.07 -0.04 7.32 7.58 1pk6B1 CYS 171 H 0.11 0.24 0.21 -0.55 8.50 8.51 1pk6B1 CYS 171 HA 0.13 0.33 1.24 -0.75 4.58 5.52 1pk6B1 CYS 171 HB2 -0.06 -0.00 0.08 -0.04 2.97 2.95 1pk6B1 CYS 171 HB3 -0.13 -0.02 -0.04 -0.04 2.97 2.74 1pk6B1 ASP 172 H 0.17 0.72 0.27 -0.55 8.40 9.01 1pk6B1 ASP 172 HA 0.02 0.05 0.68 -0.75 4.63 4.63 1pk6B1 ASP 172 HB2 0.09 0.01 -0.24 -0.04 2.71 2.53 1pk6B1 ASP 172 HB3 0.12 0.01 0.04 -0.04 2.70 2.82 1pk6B1 TYR 173 H 0.11 0.16 0.12 -0.55 8.29 8.12 1pk6B1 TYR 173 HA 0.04 0.08 0.89 -0.75 4.56 4.82 1pk6B1 TYR 173 HB2 0.04 0.03 0.04 -0.04 3.06 3.13 1pk6B1 TYR 173 HB3 0.05 0.01 -0.08 -0.04 2.98 2.93 1pk6B1 TYR 173 HD2 0.03 0.02 -0.34 -0.04 7.15 6.82 1pk6B1 TYR 173 HE2 0.02 0.01 -0.12 -0.04 6.85 6.72 1pk6B1 ALA 174 H 0.09 0.16 -0.13 -0.55 8.40 7.98 1pk6B1 ALA 174 HA 0.12 0.12 0.55 -0.75 4.34 4.37 1pk6B1 ALA 174 HB3 0.04 0.04 -0.33 -0.04 1.41 1.12 1pk6B1 TYR 175 H 0.18 0.25 -0.02 -0.55 8.29 8.16 1pk6B1 TYR 175 HA -0.01 0.10 0.87 -0.75 4.56 4.76 1pk6B1 TYR 175 HB2 0.02 -0.03 -0.02 -0.04 3.06 2.98 1pk6B1 TYR 175 HB3 0.03 0.04 0.12 -0.04 2.98 3.12 1pk6B1 TYR 175 HD2 -0.00 -0.00 -0.03 -0.04 7.15 7.08 1pk6B1 TYR 175 HE2 -0.00 0.00 -0.01 -0.04 6.85 6.80 1pk6B1 ASN 176 H -0.25 0.16 0.12 -0.55 8.53 8.03 1pk6B1 ASN 176 HA -0.14 0.05 0.35 -0.75 4.76 4.26 1pk6B1 ASN 176 HB2 -0.45 -0.05 0.01 -0.04 2.88 2.34 1pk6B1 ASN 176 HB3 -0.18 0.11 -0.07 -0.04 2.79 2.61 1pk6B1 ASN 176 HD21 -0.02 -0.02 0.06 -0.04 7.03 7.01 1pk6B1 ASN 176 HD22 -0.02 0.01 0.08 -0.04 7.74 7.77 1pk6B1 THR 177 H -0.03 0.27 -0.21 -0.55 8.28 7.76 1pk6B1 THR 177 HA 0.19 0.08 0.48 -0.75 4.39 4.38 1pk6B1 THR 177 HB 0.09 0.19 -0.23 -0.04 4.32 4.33 1pk6B1 THR 177 HG23 0.09 -0.04 -0.35 -0.04 1.22 0.88 1pk6B1 PHE 178 H 0.36 0.15 0.16 -0.55 8.34 8.44 1pk6B1 PHE 178 HA 0.02 0.30 1.07 -0.75 4.62 5.26 1pk6B1 PHE 178 HB2 0.02 -0.05 0.10 -0.04 3.15 3.18 1pk6B1 PHE 178 HB3 0.02 0.04 0.03 -0.04 3.06 3.11 1pk6B1 PHE 178 HD2 0.01 -0.06 -0.12 -0.04 7.28 7.06 1pk6B1 PHE 178 HE2 -0.00 -0.00 -0.09 -0.04 7.38 7.24 1pk6B1 PHE 178 HZ -0.00 -0.01 -0.06 -0.04 7.32 7.20 1pk6B1 GLN 179 H 0.09 0.70 0.39 -0.55 8.47 9.11 1pk6B1 GLN 179 HA 0.11 0.14 0.82 -0.75 4.36 4.68 1pk6B1 GLN 179 HB2 0.08 0.00 -0.03 -0.04 2.15 2.16 1pk6B1 GLN 179 HB3 0.08 0.00 -0.36 -0.04 2.02 1.70 1pk6B1 GLN 179 HG2 0.04 0.00 -0.16 -0.04 2.40 2.24 1pk6B1 GLN 179 HG3 0.08 -0.01 -0.43 -0.04 2.39 1.98 1pk6B1 GLN 179 HE21 0.12 0.26 -0.17 -0.04 6.97 7.14 1pk6B1 GLN 179 HE22 0.06 -0.01 -0.11 -0.04 7.69 7.59 1pk6B1 VAL 180 H 0.08 0.28 0.16 -0.55 8.24 8.20 1pk6B1 VAL 180 HA 0.10 0.29 0.85 -0.75 4.13 4.62 1pk6B1 VAL 180 HB 0.08 -0.00 -0.02 -0.04 2.12 2.13 1pk6B1 VAL 180 HG13 0.05 -0.02 0.03 -0.04 0.97 1.00 1pk6B1 VAL 180 HG23 0.10 0.00 -0.21 -0.04 0.95 0.80 1pk6B1 THR 181 H 0.11 0.65 0.25 -0.55 8.28 8.74 1pk6B1 THR 181 HA 0.04 0.21 1.04 -0.75 4.39 4.93 1pk6B1 THR 181 HB 0.09 0.00 -0.11 -0.04 4.32 4.26 1pk6B1 THR 181 HG23 0.17 0.04 -0.17 -0.04 1.22 1.21 1pk6B1 THR 182 H -0.12 0.25 0.22 -0.55 8.28 8.08 1pk6B1 THR 182 HA -0.65 0.23 0.91 -0.75 4.39 4.12 1pk6B1 THR 182 HB -0.03 -0.01 -0.15 -0.04 4.32 4.09 1pk6B1 THR 182 HG23 -0.11 -0.02 -0.07 -0.04 1.22 0.97 1pk6B1 GLY 183 H -1.28 0.53 0.39 -0.55 8.43 7.53 1pk6B1 GLY 183 HA2 -1.12 0.12 0.66 -0.51 4.01 3.16 1pk6B1 GLY 183 HA3 -1.77 0.01 0.30 -0.51 4.01 2.04 1pk6B1 GLY 184 H -0.29 0.30 0.24 -0.55 8.43 8.13 1pk6B1 GLY 184 HA2 -0.21 0.25 0.80 -0.51 4.01 4.34 1pk6B1 GLY 184 HA3 -0.11 0.00 0.39 -0.51 4.01 3.78 1pk6B1 MET 185 H -0.35 0.69 0.38 -0.55 8.47 8.64 1pk6B1 MET 185 HA 0.16 0.07 0.68 -0.75 4.52 4.69 1pk6B1 MET 185 HB2 0.18 0.03 -0.35 -0.04 2.15 1.97 1pk6B1 MET 185 HB3 0.11 -0.04 -0.07 -0.04 2.03 1.99 1pk6B1 MET 185 HG2 0.06 -0.06 -0.08 -0.04 2.63 2.50 1pk6B1 MET 185 HG3 0.10 0.15 -0.22 -0.04 2.56 2.55 1pk6B1 MET 185 HE3 0.05 -0.01 0.00 -0.04 2.10 2.11 1pk6B1 VAL 186 H 0.17 0.19 0.21 -0.55 8.24 8.25 1pk6B1 VAL 186 HA 0.19 0.28 1.02 -0.75 4.13 4.86 1pk6B1 VAL 186 HB 0.13 -0.03 0.17 -0.04 2.12 2.35 1pk6B1 VAL 186 HG13 0.10 0.00 -0.12 -0.04 0.97 0.92 1pk6B1 VAL 186 HG23 0.16 -0.01 -0.01 -0.04 0.95 1.06 1pk6B1 LEU 187 H 0.19 0.68 0.34 -0.55 8.37 9.04 1pk6B1 LEU 187 HA 0.12 0.15 0.89 -0.75 4.35 4.76 1pk6B1 LEU 187 HB2 0.30 -0.03 -0.04 -0.04 1.64 1.83 1pk6B1 LEU 187 HB3 0.12 0.06 -0.09 -0.04 1.64 1.70 1pk6B1 LEU 187 HG 0.17 -0.07 -0.59 -0.04 1.64 1.11 1pk6B1 LEU 187 HD13 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1pk6B1 LEU 187 HD23 0.05 0.04 -0.06 -0.04 0.89 0.88 1pk6B1 LYS 188 H 0.11 0.18 0.15 -0.55 8.42 8.30 1pk6B1 LYS 188 HA 0.17 0.15 0.80 -0.75 4.32 4.69 1pk6B1 LYS 188 HB2 0.10 -0.02 0.07 -0.04 1.87 1.98 1pk6B1 LYS 188 HB3 0.09 -0.01 0.13 -0.04 1.79 1.95 1pk6B1 LYS 188 HG2 0.09 -0.01 -0.15 -0.04 1.46 1.35 1pk6B1 LYS 188 HG3 0.12 0.05 -0.08 -0.04 1.46 1.51 1pk6B1 LYS 188 HD2 0.07 -0.01 -0.04 -0.04 1.69 1.67 1pk6B1 LYS 188 HD3 0.06 -0.01 -0.04 -0.04 1.68 1.66 1pk6B1 LYS 188 HE2 0.07 -0.00 -0.07 -0.04 2.99 2.95 1pk6B1 LYS 188 HE3 0.08 -0.00 -0.08 -0.04 2.99 2.94 1pk6B1 LEU 189 H 0.27 1.00 0.44 -0.55 8.37 9.53 1pk6B1 LEU 189 HA 0.12 0.14 0.99 -0.75 4.35 4.84 1pk6B1 LEU 189 HB2 0.30 0.08 0.04 -0.04 1.64 2.02 1pk6B1 LEU 189 HB3 0.14 0.02 -0.14 -0.04 1.64 1.61 1pk6B1 LEU 189 HG 0.09 0.02 -0.11 -0.04 1.64 1.60 1pk6B1 LEU 189 HD13 0.14 0.03 -0.32 -0.04 0.93 0.74 1pk6B1 LEU 189 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.71 1pk6B1 GLU 190 H 0.08 0.17 0.15 -0.55 8.60 8.45 1pk6B1 GLU 190 HA 0.09 0.10 0.79 -0.75 4.29 4.51 1pk6B1 GLU 190 HB2 0.05 -0.01 0.05 -0.04 2.09 2.13 1pk6B1 GLU 190 HB3 0.05 0.07 0.06 -0.04 1.99 2.13 1pk6B1 GLU 190 HG2 0.06 0.01 -0.02 -0.04 2.34 2.34 1pk6B1 GLU 190 HG3 0.06 -0.02 -0.13 -0.04 2.34 2.21 1pk6B1 GLN 191 H 0.06 0.09 0.11 -0.55 8.47 8.18 1pk6B1 GLN 191 HA 0.05 0.09 0.10 -0.75 4.36 3.84 1pk6B1 GLN 191 HB2 0.05 0.02 0.12 -0.04 2.15 2.30 1pk6B1 GLN 191 HB3 0.03 -0.08 0.11 -0.04 2.02 2.04 1pk6B1 GLN 191 HG2 0.01 -0.00 -0.15 -0.04 2.40 2.22 1pk6B1 GLN 191 HG3 0.02 0.19 0.13 -0.04 2.39 2.69 1pk6B1 GLN 191 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 1pk6B1 GLN 191 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 1pk6B1 GLY 192 H -0.01 0.88 0.27 -0.55 8.43 9.02 1pk6B1 GLY 192 HA2 -0.02 0.02 0.36 -0.51 4.01 3.85 1pk6B1 GLY 192 HA3 -0.00 0.04 0.53 -0.51 4.01 4.06 1pk6B1 GLU 193 H 0.02 0.41 -0.34 -0.55 8.60 8.13 1pk6B1 GLU 193 HA 0.02 0.14 0.54 -0.75 4.29 4.23 1pk6B1 GLU 193 HB2 0.04 0.02 0.10 -0.04 2.09 2.21 1pk6B1 GLU 193 HB3 0.03 -0.03 0.01 -0.04 1.99 1.95 1pk6B1 GLU 193 HG2 0.02 -0.05 -0.16 -0.04 2.34 2.11 1pk6B1 GLU 193 HG3 0.03 0.07 -0.09 -0.04 2.34 2.31 1pk6B1 ASN 194 H 0.05 0.89 0.47 -0.55 8.53 9.39 1pk6B1 ASN 194 HA 0.05 0.21 1.23 -0.75 4.76 5.50 1pk6B1 ASN 194 HB2 0.13 0.01 -0.01 -0.04 2.88 2.97 1pk6B1 ASN 194 HB3 0.00 -0.05 -0.04 -0.04 2.79 2.67 1pk6B1 ASN 194 HD21 0.03 0.01 -0.09 -0.04 7.03 6.95 1pk6B1 ASN 194 HD22 -0.01 -0.04 -0.08 -0.04 7.74 7.56 1pk6B1 VAL 195 H 0.19 0.49 0.30 -0.55 8.24 8.68 1pk6B1 VAL 195 HA -0.14 0.39 1.07 -0.75 4.13 4.69 1pk6B1 VAL 195 HB -0.45 -0.08 0.07 -0.04 2.12 1.62 1pk6B1 VAL 195 HG13 -0.70 0.03 -0.05 -0.04 0.97 0.21 1pk6B1 VAL 195 HG23 -0.27 -0.01 -0.14 -0.04 0.95 0.49 1pk6B1 PHE 196 H -0.39 0.49 0.31 -0.55 8.34 8.19 1pk6B1 PHE 196 HA 0.14 0.11 0.53 -0.75 4.62 4.65 1pk6B1 PHE 196 HB2 0.07 0.17 0.08 -0.04 3.15 3.42 1pk6B1 PHE 196 HB3 0.11 -0.01 -0.09 -0.04 3.06 3.03 1pk6B1 PHE 196 HD2 -0.01 0.07 -0.53 -0.04 7.28 6.77 1pk6B1 PHE 196 HE2 -0.02 0.01 -0.27 -0.04 7.38 7.06 1pk6B1 PHE 196 HZ -0.02 -0.02 -0.18 -0.04 7.32 7.05 1pk6B1 LEU 197 H 0.00 0.33 0.22 -0.55 8.37 8.38 1pk6B1 LEU 197 HA -0.19 0.25 0.99 -0.75 4.35 4.65 1pk6B1 LEU 197 HB2 -0.10 0.05 0.07 -0.04 1.64 1.62 1pk6B1 LEU 197 HB3 -0.24 -0.01 -0.04 -0.04 1.64 1.31 1pk6B1 LEU 197 HG -1.15 -0.04 -0.08 -0.04 1.64 0.34 1pk6B1 LEU 197 HD13 -0.63 0.01 -0.10 -0.04 0.93 0.17 1pk6B1 LEU 197 HD23 -0.30 0.00 -0.18 -0.04 0.89 0.37 1pk6B1 GLN 198 H -0.06 0.55 0.32 -0.55 8.47 8.73 1pk6B1 GLN 198 HA 0.10 0.19 0.90 -0.75 4.36 4.80 1pk6B1 GLN 198 HB2 0.21 -0.01 -0.22 -0.04 2.15 2.09 1pk6B1 GLN 198 HB3 -0.00 -0.05 0.05 -0.04 2.02 1.97 1pk6B1 GLN 198 HG2 0.03 0.20 -0.32 -0.04 2.40 2.27 1pk6B1 GLN 198 HG3 0.09 0.09 -0.53 -0.04 2.39 2.01 1pk6B1 GLN 198 HE21 0.07 -0.06 -0.07 -0.04 6.97 6.86 1pk6B1 GLN 198 HE22 0.12 0.18 -0.09 -0.04 7.69 7.85 1pk6B1 ALA 199 H 0.01 0.85 0.23 -0.55 8.40 8.95 1pk6B1 ALA 199 HA -0.01 0.09 0.53 -0.75 4.34 4.19 1pk6B1 ALA 199 HB3 -0.02 0.03 0.07 -0.04 1.41 1.46 1pk6B1 THR 200 H 0.00 0.31 0.12 -0.55 8.28 8.16 1pk6B1 THR 200 HA 0.00 0.12 0.88 -0.75 4.39 4.64 1pk6B1 THR 200 HB 0.02 -0.28 0.19 -0.04 4.32 4.21 1pk6B1 THR 200 HG23 0.01 0.03 -0.22 -0.04 1.22 0.99 1pk6B1 ASP 201 H 0.01 0.15 0.11 -0.55 8.40 8.13 1pk6B1 ASP 201 HA -0.00 0.10 0.43 -0.75 4.63 4.41 1pk6B1 ASP 201 HB2 0.01 0.02 0.10 -0.04 2.71 2.79 1pk6B1 ASP 201 HB3 0.02 -0.02 0.06 -0.04 2.70 2.71 1pk6B1 LYS 202 H 0.02 0.05 -0.22 -0.55 8.42 7.72 1pk6B1 LYS 202 HA -0.02 0.14 0.70 -0.75 4.32 4.38 1pk6B1 LYS 202 HB2 0.08 -0.09 0.07 -0.04 1.87 1.89 1pk6B1 LYS 202 HB3 0.03 0.10 -0.49 -0.04 1.79 1.39 1pk6B1 LYS 202 HG2 0.08 -0.01 -0.17 -0.04 1.46 1.32 1pk6B1 LYS 202 HG3 -0.07 0.07 -0.10 -0.04 1.46 1.31 1pk6B1 LYS 202 HD2 0.02 -0.15 -0.28 -0.04 1.69 1.24 1pk6B1 LYS 202 HD3 0.09 -0.01 -0.05 -0.04 1.68 1.66 1pk6B1 LYS 202 HE2 0.05 0.01 -0.07 -0.04 2.99 2.94 1pk6B1 LYS 202 HE3 0.17 0.02 -0.08 -0.04 2.99 3.06 1pk6B1 ASN 203 H -0.02 0.21 0.02 -0.55 8.53 8.20 1pk6B1 ASN 203 HA -0.01 0.19 0.87 -0.75 4.76 5.06 1pk6B1 ASN 203 HB2 -0.02 -0.08 0.17 -0.04 2.88 2.91 1pk6B1 ASN 203 HB3 -0.01 0.15 -0.18 -0.04 2.79 2.70 1pk6B1 ASN 203 HD21 -0.03 -0.07 0.05 -0.04 7.03 6.94 1pk6B1 ASN 203 HD22 -0.03 -0.25 0.23 -0.04 7.74 7.66 1pk6B1 SER 204 H -0.02 0.35 -0.05 -0.55 8.46 8.19 1pk6B1 SER 204 HA -0.04 0.07 0.51 -0.75 4.49 4.27 1pk6B1 SER 204 HB2 -0.06 -0.00 0.05 -0.04 3.95 3.90 1pk6B1 SER 204 HB3 -0.04 0.12 -0.23 -0.04 3.93 3.75 1pk6B1 LEU 205 H -0.03 0.36 0.30 -0.55 8.37 8.45 1pk6B1 LEU 205 HA 0.01 0.27 0.87 -0.75 4.35 4.75 1pk6B1 LEU 205 HB2 -0.01 -0.04 -0.25 -0.04 1.64 1.31 1pk6B1 LEU 205 HB3 -0.03 -0.00 0.04 -0.04 1.64 1.60 1pk6B1 LEU 205 HG 0.04 0.12 0.05 -0.04 1.64 1.82 1pk6B1 LEU 205 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.74 1pk6B1 LEU 205 HD23 -0.03 -0.01 -0.41 -0.04 0.89 0.39 1pk6B1 LEU 206 H 0.02 0.65 0.08 -0.55 8.37 8.57 1pk6B1 LEU 206 HA 0.00 0.12 0.79 -0.75 4.35 4.51 1pk6B1 LEU 206 HB2 0.07 0.02 -0.15 -0.04 1.64 1.54 1pk6B1 LEU 206 HB3 0.06 0.03 -0.11 -0.04 1.64 1.58 1pk6B1 LEU 206 HG -0.05 -0.16 -0.29 -0.04 1.64 1.10 1pk6B1 LEU 206 HD13 0.03 0.01 -0.22 -0.04 0.93 0.71 1pk6B1 LEU 206 HD23 -0.04 0.02 -0.16 -0.04 0.89 0.67 1pk6B1 GLY 207 H 0.02 0.18 0.01 -0.55 8.43 8.09 1pk6B1 GLY 207 HA2 0.05 0.05 0.95 -0.51 4.01 4.55 1pk6B1 GLY 207 HA3 0.01 0.02 0.25 -0.51 4.01 3.78 1pk6B1 MET 208 H 0.05 0.46 0.07 -0.55 8.47 8.51 1pk6B1 MET 208 HA 0.02 0.11 0.64 -0.75 4.52 4.53 1pk6B1 MET 208 HB2 0.02 -0.04 0.04 -0.04 2.15 2.13 1pk6B1 MET 208 HB3 0.03 0.10 -0.29 -0.04 2.03 1.83 1pk6B1 MET 208 HG2 0.06 0.04 -0.23 -0.04 2.63 2.46 1pk6B1 MET 208 HG3 0.05 -0.01 -0.50 -0.04 2.56 2.06 1pk6B1 MET 208 HE3 0.05 -0.02 -0.12 -0.04 2.10 1.96 1pk6B1 GLU 209 H 0.01 0.17 0.11 -0.55 8.60 8.34 1pk6B1 GLU 209 HA 0.01 -0.00 0.41 -0.75 4.29 3.95 1pk6B1 GLU 209 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 1pk6B1 GLU 209 HB3 0.00 0.02 0.16 -0.04 1.99 2.13 1pk6B1 GLU 209 HG2 0.00 0.02 -0.06 -0.04 2.34 2.25 1pk6B1 GLU 209 HG3 0.00 0.03 -0.26 -0.04 2.34 2.08 1pk6B1 GLY 210 H 0.02 0.10 0.18 -0.55 8.43 8.18 1pk6B1 GLY 210 HA2 0.01 -0.01 0.32 -0.51 4.01 3.83 1pk6B1 GLY 210 HA3 0.01 0.15 0.50 -0.51 4.01 4.16 1pk6B1 ALA 211 H 0.04 0.40 -0.37 -0.55 8.40 7.93 1pk6B1 ALA 211 HA 0.07 0.05 0.41 -0.75 4.34 4.11 1pk6B1 ALA 211 HB3 0.10 0.02 -0.09 -0.04 1.41 1.41 1pk6B1 ASN 212 H 0.07 0.06 0.08 -0.55 8.53 8.18 1pk6B1 ASN 212 HA 0.09 0.13 0.70 -0.75 4.76 4.92 1pk6B1 ASN 212 HB2 0.08 -0.01 0.04 -0.04 2.88 2.95 1pk6B1 ASN 212 HB3 0.12 0.00 0.01 -0.04 2.79 2.88 1pk6B1 ASN 212 HD21 0.04 -0.03 -0.01 -0.04 7.03 6.99 1pk6B1 ASN 212 HD22 0.05 0.03 -0.02 -0.04 7.74 7.76 1pk6B1 SER 213 H 0.17 0.20 0.30 -0.55 8.46 8.58 1pk6B1 SER 213 HA 0.24 0.29 1.07 -0.75 4.49 5.33 1pk6B1 SER 213 HB2 0.12 -0.03 0.30 -0.04 3.95 4.30 1pk6B1 SER 213 HB3 0.26 -0.02 0.12 -0.04 3.93 4.25 1pk6B1 ILE 214 H 0.31 0.62 0.38 -0.55 8.25 9.01 1pk6B1 ILE 214 HA 0.31 0.30 1.19 -0.75 4.18 5.23 1pk6B1 ILE 214 HB 0.17 -0.06 -0.14 -0.04 1.89 1.82 1pk6B1 ILE 214 HG12 0.02 0.02 -0.24 -0.04 1.49 1.25 1pk6B1 ILE 214 HG13 0.09 0.07 -0.20 -0.04 1.21 1.13 1pk6B1 ILE 214 HG23 0.20 0.01 -0.02 -0.04 0.93 1.09 1pk6B1 ILE 214 HD13 0.05 -0.02 -0.13 -0.04 0.88 0.74 1pk6B1 PHE 215 H -0.15 0.73 0.42 -0.55 8.34 8.79 1pk6B1 PHE 215 HA -0.25 0.21 1.06 -0.75 4.62 4.88 1pk6B1 PHE 215 HB2 -1.87 -0.01 -0.06 -0.04 3.15 1.17 1pk6B1 PHE 215 HB3 -1.16 0.01 0.15 -0.04 3.06 2.01 1pk6B1 PHE 215 HD2 -0.02 0.10 0.06 -0.04 7.28 7.38 1pk6B1 PHE 215 HE2 0.23 0.04 -0.05 -0.04 7.38 7.56 1pk6B1 PHE 215 HZ 0.10 -0.04 -0.21 -0.04 7.32 7.13 1pk6B1 SER 216 H -0.15 0.81 0.45 -0.55 8.46 9.03 1pk6B1 SER 216 HA -1.17 0.24 1.02 -0.75 4.49 3.83 1pk6B1 SER 216 HB2 -0.20 -0.05 0.02 -0.04 3.95 3.68 1pk6B1 SER 216 HB3 -0.35 0.06 0.18 -0.04 3.93 3.78 1pk6B1 GLY 217 H -1.35 0.61 0.44 -0.55 8.43 7.58 1pk6B1 GLY 217 HA2 -0.84 0.32 0.85 -0.51 4.01 3.83 1pk6B1 GLY 217 HA3 -0.96 -0.02 0.38 -0.51 4.01 2.90 1pk6B1 PHE 218 H -0.88 0.56 0.39 -0.55 8.34 7.86 1pk6B1 PHE 218 HA -0.16 0.17 0.67 -0.75 4.62 4.54 1pk6B1 PHE 218 HB2 -0.16 0.14 0.21 -0.04 3.15 3.30 1pk6B1 PHE 218 HB3 -0.20 -0.03 0.12 -0.04 3.06 2.91 1pk6B1 PHE 218 HD2 -0.21 0.10 -0.29 -0.04 7.28 6.84 1pk6B1 PHE 218 HE2 -0.07 -0.01 -0.11 -0.04 7.38 7.16 1pk6B1 PHE 218 HZ -0.13 -0.01 -0.08 -0.04 7.32 7.06 1pk6B1 LEU 219 H 0.03 0.54 0.31 -0.55 8.37 8.71 1pk6B1 LEU 219 HA -0.98 0.07 0.71 -0.75 4.35 3.39 1pk6B1 LEU 219 HB2 -0.26 -0.04 0.08 -0.04 1.64 1.37 1pk6B1 LEU 219 HB3 -0.11 -0.01 0.23 -0.04 1.64 1.72 1pk6B1 LEU 219 HG -0.25 0.01 -0.45 -0.04 1.64 0.91 1pk6B1 LEU 219 HD13 -0.64 0.05 -0.22 -0.04 0.93 0.08 1pk6B1 LEU 219 HD23 -0.03 0.03 -0.02 -0.04 0.89 0.83 1pk6B1 LEU 220 H -0.46 0.83 0.48 -0.55 8.37 8.68 1pk6B1 LEU 220 HA -0.36 0.10 0.71 -0.75 4.35 4.05 1pk6B1 LEU 220 HB2 -0.35 -0.01 0.07 -0.04 1.64 1.30 1pk6B1 LEU 220 HB3 -1.09 -0.02 -0.03 -0.04 1.64 0.46 1pk6B1 LEU 220 HG -0.32 -0.03 -0.14 -0.04 1.64 1.12 1pk6B1 LEU 220 HD13 -0.07 -0.02 -0.18 -0.04 0.93 0.62 1pk6B1 LEU 220 HD23 -0.08 0.01 -0.06 -0.04 0.89 0.71 1pk6B1 PHE 221 H -0.21 0.24 0.27 -0.55 8.34 8.09 1pk6B1 PHE 221 HA -0.05 0.23 0.76 -0.75 4.62 4.81 1pk6B1 PHE 221 HB2 -0.02 -0.10 0.04 -0.04 3.15 3.03 1pk6B1 PHE 221 HB3 -0.02 0.10 0.06 -0.04 3.06 3.16 1pk6B1 PHE 221 HD2 -0.02 -0.01 0.00 -0.04 7.28 7.22 1pk6B1 PHE 221 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 1pk6B1 PHE 221 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.20 1pk6B1 PRO 222 HA 0.04 0.07 0.56 -0.51 4.44 4.60 1pk6B1 PRO 222 HB2 0.05 0.11 0.04 -0.04 2.28 2.44 1pk6B1 PRO 222 HB3 0.05 0.01 0.09 -0.04 2.02 2.13 1pk6B1 PRO 222 HG2 0.04 0.01 0.09 -0.04 2.03 2.13 1pk6B1 PRO 222 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 1pk6B1 PRO 222 HD2 0.10 0.11 0.22 -0.04 3.68 4.07 1pk6B1 PRO 222 HD3 0.05 0.17 0.17 -0.04 3.65 4.00 1pk6B1 ASP 223 H 0.09 0.72 0.34 -0.55 8.40 9.00 1pk6B1 ASP 223 HA 0.06 0.08 0.31 -0.75 4.63 4.33 1pk6B1 ASP 223 HB2 0.09 0.13 -0.40 -0.04 2.71 2.49 1pk6B1 ASP 223 HB3 0.06 -0.01 0.00 -0.04 2.70 2.71