============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 23 0.900 10.703 2.412 -6.450 -99.200 -91.000 TYR 29 0.840 -0.162 7.405 -10.537 -99.200 -91.000 TYR 33 0.840 11.840 9.067 1.847 -99.200 -91.000 TYR 35 0.840 11.809 4.068 5.877 -99.200 -91.000 PHE 44 1.000 5.203 5.712 6.151 -99.200 -91.000 PHE 60 1.000 -2.013 2.260 -8.870 -99.200 -91.000 HIS 61 0.900 -9.759 1.308 -1.480 -99.200 -91.000 TYR 63 0.840 -3.036 -4.315 -8.385 -99.200 -91.000 PHE 65 1.000 2.004 -6.760 -4.808 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wg1A4 GLY 90 HA2 -0.02 -0.01 0.14 -0.51 4.01 3.62 1wg1A4 GLY 90 HA3 -0.02 -0.10 0.21 -0.51 4.01 3.60 1wg1A4 SER 91 H -0.01 0.12 -0.01 -0.55 8.46 8.01 1wg1A4 SER 91 HA -0.02 0.27 0.76 -0.75 4.49 4.75 1wg1A4 SER 91 HB2 -0.02 0.03 0.14 -0.04 3.95 4.06 1wg1A4 SER 91 HB3 -0.02 -0.06 -0.01 -0.04 3.93 3.80 1wg1A4 SER 92 H -0.01 0.29 -0.47 -0.55 8.46 7.73 1wg1A4 SER 92 HA -0.01 0.06 0.72 -0.75 4.49 4.51 1wg1A4 SER 92 HB2 -0.01 -0.01 0.04 -0.04 3.95 3.92 1wg1A4 SER 92 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 1wg1A4 GLY 93 H -0.01 0.21 0.11 -0.55 8.43 8.19 1wg1A4 GLY 93 HA2 -0.01 -0.07 0.41 -0.51 4.01 3.83 1wg1A4 GLY 93 HA3 -0.01 0.02 0.48 -0.51 4.01 3.99 1wg1A4 SER 94 H -0.02 0.09 0.06 -0.55 8.46 8.04 1wg1A4 SER 94 HA -0.02 0.17 0.39 -0.75 4.49 4.27 1wg1A4 SER 94 HB2 -0.02 -0.09 0.20 -0.04 3.95 3.99 1wg1A4 SER 94 HB3 -0.03 0.04 0.12 -0.04 3.93 4.02 1wg1A4 SER 95 H -0.02 0.50 0.22 -0.55 8.46 8.61 1wg1A4 SER 95 HA -0.04 0.03 0.49 -0.75 4.49 4.21 1wg1A4 SER 95 HB2 -0.02 0.19 -0.45 -0.04 3.95 3.63 1wg1A4 SER 95 HB3 -0.02 -0.28 -0.51 -0.04 3.93 3.08 1wg1A4 GLY 96 H -0.06 0.19 0.18 -0.55 8.43 8.19 1wg1A4 GLY 96 HA2 -0.02 -0.06 0.62 -0.51 4.01 4.03 1wg1A4 GLY 96 HA3 -0.02 0.13 0.57 -0.51 4.01 4.19 1wg1A4 ILE 97 H -0.01 0.78 0.42 -0.55 8.25 8.89 1wg1A4 ILE 97 HA -0.03 0.23 1.02 -0.75 4.18 4.64 1wg1A4 ILE 97 HB -0.09 0.08 0.05 -0.04 1.89 1.89 1wg1A4 ILE 97 HG12 -0.12 -0.05 0.04 -0.04 1.49 1.32 1wg1A4 ILE 97 HG13 -0.07 -0.04 -0.01 -0.04 1.21 1.04 1wg1A4 ILE 97 HG23 -0.15 -0.00 -0.22 -0.04 0.93 0.52 1wg1A4 ILE 97 HD13 -0.27 -0.00 -0.14 -0.04 0.88 0.43 1wg1A4 LEU 98 H -0.01 0.75 0.30 -0.55 8.37 8.86 1wg1A4 LEU 98 HA 0.04 0.12 0.94 -0.75 4.35 4.70 1wg1A4 LEU 98 HB2 0.02 -0.03 0.02 -0.04 1.64 1.61 1wg1A4 LEU 98 HB3 0.02 0.02 -0.09 -0.04 1.64 1.55 1wg1A4 LEU 98 HG 0.06 -0.03 -0.43 -0.04 1.64 1.20 1wg1A4 LEU 98 HD13 0.08 0.01 -0.13 -0.04 0.93 0.85 1wg1A4 LEU 98 HD23 0.29 -0.00 -0.18 -0.04 0.89 0.96 1wg1A4 VAL 99 H -0.09 0.37 0.15 -0.55 8.24 8.12 1wg1A4 VAL 99 HA -0.03 0.23 0.86 -0.75 4.13 4.44 1wg1A4 VAL 99 HB -0.09 0.03 0.32 -0.04 2.12 2.34 1wg1A4 VAL 99 HG13 -0.06 -0.01 -0.15 -0.04 0.97 0.71 1wg1A4 VAL 99 HG23 -0.05 -0.00 -0.16 -0.04 0.95 0.70 1wg1A4 LYS 100 H -0.00 0.68 0.20 -0.55 8.42 8.74 1wg1A4 LYS 100 HA -0.03 0.29 1.00 -0.75 4.32 4.82 1wg1A4 LYS 100 HB2 0.02 0.10 0.12 -0.04 1.87 2.07 1wg1A4 LYS 100 HB3 0.01 -0.04 0.15 -0.04 1.79 1.87 1wg1A4 LYS 100 HG2 -0.03 -0.01 -0.13 -0.04 1.46 1.25 1wg1A4 LYS 100 HG3 -0.01 0.00 -0.13 -0.04 1.46 1.28 1wg1A4 LYS 100 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1wg1A4 LYS 100 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1wg1A4 LYS 100 HE2 0.02 -0.03 -0.08 -0.04 2.99 2.86 1wg1A4 LYS 100 HE3 0.02 0.00 -0.04 -0.04 2.99 2.94 1wg1A4 ASN 101 H 0.00 0.24 0.26 -0.55 8.53 8.49 1wg1A4 ASN 101 HA 0.02 0.05 0.38 -0.75 4.76 4.46 1wg1A4 ASN 101 HB2 0.04 -0.06 -0.20 -0.04 2.88 2.62 1wg1A4 ASN 101 HB3 0.05 0.01 0.41 -0.04 2.79 3.21 1wg1A4 ASN 101 HD21 0.05 0.42 -0.05 -0.04 7.03 7.40 1wg1A4 ASN 101 HD22 0.03 -0.12 0.06 -0.04 7.74 7.67 1wg1A4 LEU 102 H 0.01 0.18 0.09 -0.55 8.37 8.10 1wg1A4 LEU 102 HA 0.05 0.15 0.60 -0.75 4.35 4.39 1wg1A4 LEU 102 HB2 -0.00 -0.01 -0.02 -0.04 1.64 1.57 1wg1A4 LEU 102 HB3 0.02 -0.06 -0.06 -0.04 1.64 1.50 1wg1A4 LEU 102 HG -0.03 0.10 -0.40 -0.04 1.64 1.27 1wg1A4 LEU 102 HD13 -0.06 -0.04 -0.29 -0.04 0.93 0.51 1wg1A4 LEU 102 HD23 -0.05 -0.01 -0.16 -0.04 0.89 0.63 1wg1A4 PRO 103 HA 0.05 0.17 0.36 -0.51 4.44 4.51 1wg1A4 PRO 103 HB2 0.06 -0.25 0.13 -0.04 2.28 2.18 1wg1A4 PRO 103 HB3 0.09 0.16 0.10 -0.04 2.02 2.33 1wg1A4 PRO 103 HG2 0.16 -0.10 -0.16 -0.04 2.03 1.89 1wg1A4 PRO 103 HG3 0.35 0.08 -0.05 -0.04 2.03 2.36 1wg1A4 PRO 103 HD2 0.12 0.03 0.10 -0.04 3.68 3.88 1wg1A4 PRO 103 HD3 0.24 0.26 0.11 -0.04 3.65 4.21 1wg1A4 GLN 104 H 0.03 0.13 0.15 -0.55 8.47 8.24 1wg1A4 GLN 104 HA 0.02 0.23 0.66 -0.75 4.36 4.51 1wg1A4 GLN 104 HB2 0.01 -0.04 0.13 -0.04 2.15 2.21 1wg1A4 GLN 104 HB3 0.01 0.03 0.04 -0.04 2.02 2.05 1wg1A4 GLN 104 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.35 1wg1A4 GLN 104 HG3 0.01 0.01 0.03 -0.04 2.39 2.40 1wg1A4 GLN 104 HE21 0.01 0.06 -0.10 -0.04 6.97 6.90 1wg1A4 GLN 104 HE22 0.01 0.02 0.01 -0.04 7.69 7.68 1wg1A4 ASP 105 H 0.03 0.02 -0.04 -0.55 8.40 7.86 1wg1A4 ASP 105 HA 0.01 0.26 0.77 -0.75 4.63 4.92 1wg1A4 ASP 105 HB2 0.01 -0.03 0.06 -0.04 2.71 2.72 1wg1A4 ASP 105 HB3 0.01 0.01 0.14 -0.04 2.70 2.83 1wg1A4 SER 106 H 0.04 0.19 -0.77 -0.55 8.46 7.38 1wg1A4 SER 106 HA 0.12 0.01 0.32 -0.75 4.49 4.19 1wg1A4 SER 106 HB2 0.07 0.06 -0.11 -0.04 3.95 3.92 1wg1A4 SER 106 HB3 0.02 0.00 -0.16 -0.04 3.93 3.75 1wg1A4 ASN 107 H 0.05 0.19 0.16 -0.55 8.53 8.39 1wg1A4 ASN 107 HA -0.03 0.18 0.59 -0.75 4.76 4.75 1wg1A4 ASN 107 HB2 0.01 -0.05 -0.06 -0.04 2.88 2.74 1wg1A4 ASN 107 HB3 -0.04 -0.14 0.11 -0.04 2.79 2.68 1wg1A4 ASN 107 HD21 -0.01 0.02 -0.10 -0.04 7.03 6.90 1wg1A4 ASN 107 HD22 -0.03 -0.11 0.06 -0.04 7.74 7.62 1wg1A4 CYS 108 H -0.08 0.21 0.12 -0.55 8.50 8.20 1wg1A4 CYS 108 HA -0.06 0.14 0.45 -0.75 4.58 4.36 1wg1A4 CYS 108 HB2 -0.14 0.04 0.09 -0.04 2.97 2.92 1wg1A4 CYS 108 HB3 -0.24 -0.03 0.15 -0.04 2.97 2.81 1wg1A4 GLN 109 H -0.15 0.15 0.05 -0.55 8.47 7.97 1wg1A4 GLN 109 HA -0.17 0.09 0.30 -0.75 4.36 3.83 1wg1A4 GLN 109 HB2 -0.03 -0.02 0.01 -0.04 2.15 2.06 1wg1A4 GLN 109 HB3 -0.02 0.09 -0.00 -0.04 2.02 2.04 1wg1A4 GLN 109 HG2 -0.12 -0.09 0.11 -0.04 2.40 2.26 1wg1A4 GLN 109 HG3 -0.05 0.07 0.03 -0.04 2.39 2.40 1wg1A4 GLN 109 HE21 -0.06 0.01 0.02 -0.04 6.97 6.90 1wg1A4 GLN 109 HE22 -0.04 0.05 0.01 -0.04 7.69 7.66 1wg1A4 GLU 110 H 0.01 -0.03 -0.80 -0.55 8.60 7.23 1wg1A4 GLU 110 HA 0.12 0.08 0.36 -0.75 4.29 4.10 1wg1A4 GLU 110 HB2 0.10 0.01 0.02 -0.04 2.09 2.18 1wg1A4 GLU 110 HB3 0.28 0.06 -0.08 -0.04 1.99 2.21 1wg1A4 GLU 110 HG2 0.20 0.04 -0.02 -0.04 2.34 2.52 1wg1A4 GLU 110 HG3 0.20 0.04 -0.01 -0.04 2.34 2.53 1wg1A4 VAL 111 H 0.02 0.30 -0.03 -0.55 8.24 7.97 1wg1A4 VAL 111 HA -0.03 0.06 0.39 -0.75 4.13 3.80 1wg1A4 VAL 111 HB 0.05 -0.00 0.09 -0.04 2.12 2.22 1wg1A4 VAL 111 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.79 1wg1A4 VAL 111 HG23 -0.07 -0.00 -0.00 -0.04 0.95 0.84 1wg1A4 HIS 112 H 0.16 0.60 -0.20 -0.55 8.41 8.42 1wg1A4 HIS 112 HA 0.01 0.03 0.18 -0.75 4.63 4.10 1wg1A4 HIS 112 HB2 0.01 0.04 0.03 -0.04 3.26 3.30 1wg1A4 HIS 112 HB3 0.02 0.05 -0.11 -0.04 3.20 3.12 1wg1A4 HIS 112 HD2 -0.00 0.03 -0.07 -0.04 6.97 6.89 1wg1A4 HIS 112 HE1 -0.03 -0.03 -0.12 -0.04 7.75 7.52 1wg1A4 ASP 113 H 0.15 0.39 -0.17 -0.55 8.40 8.22 1wg1A4 ASP 113 HA 0.08 0.01 0.30 -0.75 4.63 4.27 1wg1A4 ASP 113 HB2 0.10 0.10 0.09 -0.04 2.71 2.96 1wg1A4 ASP 113 HB3 0.08 -0.02 -0.00 -0.04 2.70 2.71 1wg1A4 LEU 114 H 0.11 0.29 -0.41 -0.55 8.37 7.81 1wg1A4 LEU 114 HA 0.09 -0.01 0.41 -0.75 4.35 4.08 1wg1A4 LEU 114 HB2 0.09 0.01 0.12 -0.04 1.64 1.81 1wg1A4 LEU 114 HB3 0.06 0.13 0.19 -0.04 1.64 1.98 1wg1A4 LEU 114 HG 0.24 -0.01 -0.20 -0.04 1.64 1.63 1wg1A4 LEU 114 HD13 -0.18 -0.01 0.03 -0.04 0.93 0.73 1wg1A4 LEU 114 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 1wg1A4 LEU 115 H 0.10 0.75 -0.11 -0.55 8.37 8.56 1wg1A4 LEU 115 HA 0.25 0.06 0.66 -0.75 4.35 4.57 1wg1A4 LEU 115 HB2 0.01 0.08 0.01 -0.04 1.64 1.70 1wg1A4 LEU 115 HB3 0.03 -0.12 0.07 -0.04 1.64 1.58 1wg1A4 LEU 115 HG -0.04 0.02 -0.14 -0.04 1.64 1.44 1wg1A4 LEU 115 HD13 -0.16 -0.02 -0.14 -0.04 0.93 0.57 1wg1A4 LEU 115 HD23 -0.75 -0.01 -0.08 -0.04 0.89 0.01 1wg1A4 LYS 116 H 0.09 0.41 -0.69 -0.55 8.42 7.68 1wg1A4 LYS 116 HA 0.01 0.07 0.40 -0.75 4.32 4.05 1wg1A4 LYS 116 HB2 0.01 -0.08 0.02 -0.04 1.87 1.77 1wg1A4 LYS 116 HB3 0.04 0.11 0.14 -0.04 1.79 2.04 1wg1A4 LYS 116 HG2 0.04 -0.04 0.15 -0.04 1.46 1.57 1wg1A4 LYS 116 HG3 0.00 -0.06 -0.03 -0.04 1.46 1.33 1wg1A4 LYS 116 HD2 0.02 -0.10 0.05 -0.04 1.69 1.62 1wg1A4 LYS 116 HD3 0.04 0.27 0.13 -0.04 1.68 2.08 1wg1A4 LYS 116 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 1wg1A4 LYS 116 HE3 0.01 -0.06 0.02 -0.04 2.99 2.93 1wg1A4 ASP 117 H 0.00 0.12 -0.05 -0.55 8.40 7.92 1wg1A4 ASP 117 HA -0.11 0.01 0.33 -0.75 4.63 4.11 1wg1A4 ASP 117 HB2 -0.29 -0.03 0.07 -0.04 2.71 2.42 1wg1A4 ASP 117 HB3 -0.48 -0.03 -0.05 -0.04 2.70 2.10 1wg1A4 TYR 118 H -0.06 0.01 -0.44 -0.55 8.29 7.25 1wg1A4 TYR 118 HA -0.03 0.04 0.53 -0.75 4.56 4.34 1wg1A4 TYR 118 HB2 -0.10 0.12 -0.12 -0.04 3.06 2.92 1wg1A4 TYR 118 HB3 -0.07 -0.19 0.05 -0.04 2.98 2.73 1wg1A4 TYR 118 HD2 -0.11 -0.02 -0.04 -0.04 7.15 6.94 1wg1A4 TYR 118 HE2 -0.15 0.03 0.01 -0.04 6.85 6.70 1wg1A4 ASP 119 H 0.11 -0.04 0.10 -0.55 8.40 8.02 1wg1A4 ASP 119 HA -0.01 0.29 0.92 -0.75 4.63 5.08 1wg1A4 ASP 119 HB2 0.01 0.01 0.04 -0.04 2.71 2.73 1wg1A4 ASP 119 HB3 0.01 -0.12 0.17 -0.04 2.70 2.73 1wg1A4 LEU 120 H -0.07 0.28 0.02 -0.55 8.37 8.05 1wg1A4 LEU 120 HA -0.03 0.07 0.42 -0.75 4.35 4.05 1wg1A4 LEU 120 HB2 -0.29 0.02 0.01 -0.04 1.64 1.33 1wg1A4 LEU 120 HB3 -0.10 -0.08 -0.18 -0.04 1.64 1.25 1wg1A4 LEU 120 HG -0.07 -0.05 -0.19 -0.04 1.64 1.29 1wg1A4 LEU 120 HD13 -0.10 0.03 -0.12 -0.04 0.93 0.70 1wg1A4 LEU 120 HD23 -0.14 -0.01 -0.20 -0.04 0.89 0.50 1wg1A4 LYS 121 H 0.02 0.51 0.29 -0.55 8.42 8.69 1wg1A4 LYS 121 HA 0.03 0.17 0.82 -0.75 4.32 4.59 1wg1A4 LYS 121 HB2 0.07 -0.01 0.13 -0.04 1.87 2.02 1wg1A4 LYS 121 HB3 0.07 -0.05 0.02 -0.04 1.79 1.78 1wg1A4 LYS 121 HG2 0.01 0.08 -0.22 -0.04 1.46 1.29 1wg1A4 LYS 121 HG3 0.02 0.09 -0.17 -0.04 1.46 1.36 1wg1A4 LYS 121 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 1wg1A4 LYS 121 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.62 1wg1A4 LYS 121 HE2 0.01 0.04 -0.21 -0.04 2.99 2.78 1wg1A4 LYS 121 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 1wg1A4 TYR 122 H 0.14 0.09 0.21 -0.55 8.29 8.18 1wg1A4 TYR 122 HA 0.07 0.18 0.86 -0.75 4.56 4.93 1wg1A4 TYR 122 HB2 0.03 0.06 -0.12 -0.04 3.06 2.98 1wg1A4 TYR 122 HB3 0.05 -0.05 0.10 -0.04 2.98 3.04 1wg1A4 TYR 122 HD2 0.09 0.03 -0.12 -0.04 7.15 7.11 1wg1A4 TYR 122 HE2 0.11 -0.01 -0.05 -0.04 6.85 6.85 1wg1A4 CYS 123 H -0.21 0.23 0.05 -0.55 8.50 8.02 1wg1A4 CYS 123 HA 0.12 0.41 1.03 -0.75 4.58 5.39 1wg1A4 CYS 123 HB2 0.16 0.04 -0.12 -0.04 2.97 3.01 1wg1A4 CYS 123 HB3 0.16 0.01 0.05 -0.04 2.97 3.14 1wg1A4 TYR 124 H 0.26 0.56 0.12 -0.55 8.29 8.68 1wg1A4 TYR 124 HA -0.00 0.16 0.97 -0.75 4.56 4.94 1wg1A4 TYR 124 HB2 0.32 0.02 -0.10 -0.04 3.06 3.26 1wg1A4 TYR 124 HB3 0.47 -0.05 0.17 -0.04 2.98 3.53 1wg1A4 TYR 124 HD2 0.18 -0.02 -0.21 -0.04 7.15 7.06 1wg1A4 TYR 124 HE2 0.11 -0.02 -0.05 -0.04 6.85 6.86 1wg1A4 VAL 125 H -0.20 0.17 0.06 -0.55 8.24 7.72 1wg1A4 VAL 125 HA -0.04 0.11 0.60 -0.75 4.13 4.05 1wg1A4 VAL 125 HB -0.11 0.00 0.06 -0.04 2.12 2.03 1wg1A4 VAL 125 HG13 -0.04 -0.01 -0.36 -0.04 0.97 0.52 1wg1A4 VAL 125 HG23 -0.07 -0.02 -0.31 -0.04 0.95 0.51 1wg1A4 ASP 126 H -0.04 0.44 0.01 -0.55 8.40 8.26 1wg1A4 ASP 126 HA 0.07 0.17 0.96 -0.75 4.63 5.08 1wg1A4 ASP 126 HB2 0.00 0.39 0.23 -0.04 2.71 3.30 1wg1A4 ASP 126 HB3 0.08 -0.19 0.10 -0.04 2.70 2.65 1wg1A4 ARG 127 H 0.00 0.28 -0.02 -0.55 8.46 8.17 1wg1A4 ARG 127 HA -0.00 0.11 0.37 -0.75 4.34 4.07 1wg1A4 ARG 127 HB2 0.01 0.11 0.04 -0.04 1.90 2.01 1wg1A4 ARG 127 HB3 -0.00 0.07 0.07 -0.04 1.80 1.89 1wg1A4 ARG 127 HG2 0.01 -0.18 0.15 -0.04 1.67 1.61 1wg1A4 ARG 127 HG3 0.01 0.06 -0.04 -0.04 1.67 1.66 1wg1A4 ARG 127 HD2 0.00 0.01 0.02 -0.04 3.22 3.22 1wg1A4 ARG 127 HD3 -0.00 0.08 0.03 -0.04 3.22 3.28 1wg1A4 ASN 128 H 0.03 0.06 -0.14 -0.55 8.53 7.94 1wg1A4 ASN 128 HA 0.02 0.09 0.35 -0.75 4.76 4.47 1wg1A4 ASN 128 HB2 0.04 -0.02 0.10 -0.04 2.88 2.96 1wg1A4 ASN 128 HB3 0.05 -0.02 -0.00 -0.04 2.79 2.78 1wg1A4 ASN 128 HD21 0.03 -0.03 0.03 -0.04 7.03 7.02 1wg1A4 ASN 128 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 1wg1A4 LYS 129 H 0.03 0.07 -0.44 -0.55 8.42 7.52 1wg1A4 LYS 129 HA 0.02 0.23 0.85 -0.75 4.32 4.66 1wg1A4 LYS 129 HB2 0.04 -0.05 0.03 -0.04 1.87 1.85 1wg1A4 LYS 129 HB3 0.02 0.01 0.12 -0.04 1.79 1.90 1wg1A4 LYS 129 HG2 0.03 0.08 -0.02 -0.04 1.46 1.51 1wg1A4 LYS 129 HG3 0.05 -0.07 -0.17 -0.04 1.46 1.23 1wg1A4 LYS 129 HD2 0.08 -0.03 -0.03 -0.04 1.69 1.66 1wg1A4 LYS 129 HD3 0.06 0.01 -0.01 -0.04 1.68 1.70 1wg1A4 LYS 129 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 1wg1A4 LYS 129 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1wg1A4 ARG 130 H 0.00 0.29 -0.31 -0.55 8.46 7.88 1wg1A4 ARG 130 HA -0.01 -0.07 0.30 -0.75 4.34 3.81 1wg1A4 ARG 130 HB2 0.00 0.03 -0.18 -0.04 1.90 1.72 1wg1A4 ARG 130 HB3 -0.00 -0.24 0.30 -0.04 1.80 1.82 1wg1A4 ARG 130 HG2 0.01 0.07 0.05 -0.04 1.67 1.76 1wg1A4 ARG 130 HG3 0.01 0.21 0.07 -0.04 1.67 1.92 1wg1A4 ARG 130 HD2 0.01 -0.05 0.05 -0.04 3.22 3.19 1wg1A4 ARG 130 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 1wg1A4 THR 131 H -0.07 0.37 -0.17 -0.55 8.28 7.86 1wg1A4 THR 131 HA -0.15 0.44 0.94 -0.75 4.39 4.88 1wg1A4 THR 131 HB -0.26 -0.11 -0.00 -0.04 4.32 3.91 1wg1A4 THR 131 HG23 -0.41 -0.03 -0.22 -0.04 1.22 0.53 1wg1A4 ALA 132 H -0.19 0.63 0.22 -0.55 8.40 8.51 1wg1A4 ALA 132 HA -0.19 0.38 1.09 -0.75 4.34 4.87 1wg1A4 ALA 132 HB3 -0.07 -0.01 -0.09 -0.04 1.41 1.19 1wg1A4 PHE 133 H -0.11 0.51 0.23 -0.55 8.34 8.42 1wg1A4 PHE 133 HA 0.04 0.13 0.73 -0.75 4.62 4.78 1wg1A4 PHE 133 HB2 0.17 -0.06 0.16 -0.04 3.15 3.39 1wg1A4 PHE 133 HB3 0.06 0.04 0.01 -0.04 3.06 3.13 1wg1A4 PHE 133 HD2 0.07 0.01 -0.01 -0.04 7.28 7.31 1wg1A4 PHE 133 HE2 0.00 -0.00 -0.07 -0.04 7.38 7.28 1wg1A4 PHE 133 HZ 0.00 0.01 -0.06 -0.04 7.32 7.23 1wg1A4 VAL 134 H 0.11 0.60 0.36 -0.55 8.24 8.76 1wg1A4 VAL 134 HA 0.12 0.39 1.10 -0.75 4.13 4.98 1wg1A4 VAL 134 HB -0.03 0.02 0.07 -0.04 2.12 2.14 1wg1A4 VAL 134 HG13 -0.03 -0.02 -0.26 -0.04 0.97 0.61 1wg1A4 VAL 134 HG23 0.02 0.02 -0.26 -0.04 0.95 0.69 1wg1A4 THR 135 H 0.12 0.41 0.26 -0.55 8.28 8.52 1wg1A4 THR 135 HA 0.02 0.06 0.85 -0.75 4.39 4.56 1wg1A4 THR 135 HB 0.09 -0.22 0.25 -0.04 4.32 4.40 1wg1A4 THR 135 HG23 0.00 0.13 -0.03 -0.04 1.22 1.27 1wg1A4 LEU 136 H -0.04 0.06 -0.00 -0.55 8.37 7.84 1wg1A4 LEU 136 HA -0.04 0.20 0.49 -0.75 4.35 4.25 1wg1A4 LEU 136 HB2 -0.09 0.01 0.00 -0.04 1.64 1.53 1wg1A4 LEU 136 HB3 -0.08 -0.13 0.07 -0.04 1.64 1.45 1wg1A4 LEU 136 HG -0.16 0.02 -0.11 -0.04 1.64 1.35 1wg1A4 LEU 136 HD13 -0.39 0.01 -0.13 -0.04 0.93 0.38 1wg1A4 LEU 136 HD23 -0.23 0.02 -0.19 -0.04 0.89 0.44 1wg1A4 LEU 137 H 0.01 0.04 0.17 -0.55 8.37 8.04 1wg1A4 LEU 137 HA 0.00 0.14 0.44 -0.75 4.35 4.19 1wg1A4 LEU 137 HB2 0.02 0.10 0.17 -0.04 1.64 1.89 1wg1A4 LEU 137 HB3 0.03 -0.17 0.23 -0.04 1.64 1.69 1wg1A4 LEU 137 HG 0.01 -0.02 -0.28 -0.04 1.64 1.31 1wg1A4 LEU 137 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 1wg1A4 LEU 137 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 1wg1A4 ASN 138 H 0.01 -0.01 0.04 -0.55 8.53 8.03 1wg1A4 ASN 138 HA -0.01 0.40 0.87 -0.75 4.76 5.27 1wg1A4 ASN 138 HB2 0.01 -0.07 0.03 -0.04 2.88 2.81 1wg1A4 ASN 138 HB3 0.00 -0.17 0.12 -0.04 2.79 2.70 1wg1A4 ASN 138 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 1wg1A4 ASN 138 HD22 0.01 0.08 -0.04 -0.04 7.74 7.75 1wg1A4 GLY 139 H -0.01 0.19 0.02 -0.55 8.43 8.08 1wg1A4 GLY 139 HA2 -0.03 0.32 0.20 -0.51 4.01 3.99 1wg1A4 GLY 139 HA3 -0.02 -0.01 0.04 -0.51 4.01 3.51 1wg1A4 GLU 140 H -0.00 0.11 0.02 -0.55 8.60 8.18 1wg1A4 GLU 140 HA -0.00 0.11 0.33 -0.75 4.29 3.97 1wg1A4 GLU 140 HB2 0.01 -0.06 0.06 -0.04 2.09 2.06 1wg1A4 GLU 140 HB3 0.02 0.09 -0.04 -0.04 1.99 2.02 1wg1A4 GLU 140 HG2 0.01 0.07 0.04 -0.04 2.34 2.42 1wg1A4 GLU 140 HG3 0.00 -0.08 0.09 -0.04 2.34 2.31 1wg1A4 GLN 141 H 0.01 0.02 -0.46 -0.55 8.47 7.49 1wg1A4 GLN 141 HA 0.12 0.08 0.30 -0.75 4.36 4.11 1wg1A4 GLN 141 HB2 0.01 0.03 -0.02 -0.04 2.15 2.13 1wg1A4 GLN 141 HB3 0.06 0.04 -0.05 -0.04 2.02 2.02 1wg1A4 GLN 141 HG2 0.24 0.08 0.02 -0.04 2.40 2.70 1wg1A4 GLN 141 HG3 0.09 -0.03 -0.00 -0.04 2.39 2.40 1wg1A4 GLN 141 HE21 0.10 0.09 0.02 -0.04 6.97 7.13 1wg1A4 GLN 141 HE22 0.06 0.04 0.06 -0.04 7.69 7.81 1wg1A4 ALA 142 H -0.08 0.31 -0.37 -0.55 8.40 7.71 1wg1A4 ALA 142 HA -0.28 0.01 0.46 -0.75 4.34 3.77 1wg1A4 ALA 142 HB3 -0.11 0.04 0.13 -0.04 1.41 1.42 1wg1A4 GLN 143 H -0.05 0.52 0.05 -0.55 8.47 8.44 1wg1A4 GLN 143 HA -0.03 0.01 0.32 -0.75 4.36 3.91 1wg1A4 GLN 143 HB2 -0.00 0.13 0.09 -0.04 2.15 2.32 1wg1A4 GLN 143 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.03 1wg1A4 GLN 143 HG2 -0.02 0.13 -0.08 -0.04 2.40 2.38 1wg1A4 GLN 143 HG3 -0.01 -0.07 -0.02 -0.04 2.39 2.25 1wg1A4 GLN 143 HE21 -0.03 0.06 0.04 -0.04 6.97 7.00 1wg1A4 GLN 143 HE22 -0.02 0.03 0.04 -0.04 7.69 7.69 1wg1A4 ASN 144 H -0.01 0.19 -0.96 -0.55 8.53 7.20 1wg1A4 ASN 144 HA 0.04 0.11 0.79 -0.75 4.76 4.94 1wg1A4 ASN 144 HB2 0.10 0.06 0.13 -0.04 2.88 3.13 1wg1A4 ASN 144 HB3 0.11 -0.02 0.01 -0.04 2.79 2.84 1wg1A4 ASN 144 HD21 0.06 0.10 -0.06 -0.04 7.03 7.09 1wg1A4 ASN 144 HD22 0.04 -0.09 -0.08 -0.04 7.74 7.56 1wg1A4 ALA 145 H -0.07 0.54 0.23 -0.55 8.40 8.55 1wg1A4 ALA 145 HA 0.09 -0.01 0.32 -0.75 4.34 3.99 1wg1A4 ALA 145 HB3 -0.86 0.05 0.07 -0.04 1.41 0.64 1wg1A4 ILE 146 H -0.10 0.68 -0.44 -0.55 8.25 7.84 1wg1A4 ILE 146 HA -0.04 -0.03 0.23 -0.75 4.18 3.59 1wg1A4 ILE 146 HB -0.03 0.02 -0.02 -0.04 1.89 1.83 1wg1A4 ILE 146 HG12 -0.07 -0.01 -0.26 -0.04 1.49 1.10 1wg1A4 ILE 146 HG13 -0.11 0.08 -0.14 -0.04 1.21 1.00 1wg1A4 ILE 146 HG23 -0.06 -0.03 -0.28 -0.04 0.93 0.52 1wg1A4 ILE 146 HD13 -0.05 -0.02 -0.23 -0.04 0.88 0.54 1wg1A4 GLN 147 H 0.04 0.24 -0.03 -0.55 8.47 8.17 1wg1A4 GLN 147 HA 0.18 0.06 0.50 -0.75 4.36 4.35 1wg1A4 GLN 147 HB2 0.07 0.06 0.23 -0.04 2.15 2.47 1wg1A4 GLN 147 HB3 0.10 0.01 0.00 -0.04 2.02 2.09 1wg1A4 GLN 147 HG2 0.02 -0.03 0.07 -0.04 2.40 2.42 1wg1A4 GLN 147 HG3 0.04 -0.02 0.07 -0.04 2.39 2.45 1wg1A4 GLN 147 HE21 0.09 -0.01 0.01 -0.04 6.97 7.02 1wg1A4 GLN 147 HE22 0.15 -0.01 0.01 -0.04 7.69 7.80 1wg1A4 MET 148 H 0.15 0.59 -0.01 -0.55 8.47 8.64 1wg1A4 MET 148 HA 0.12 -0.02 0.31 -0.75 4.52 4.18 1wg1A4 MET 148 HB2 0.34 0.01 -0.12 -0.04 2.15 2.34 1wg1A4 MET 148 HB3 0.28 -0.02 -0.08 -0.04 2.03 2.17 1wg1A4 MET 148 HG2 0.12 -0.00 0.00 -0.04 2.63 2.71 1wg1A4 MET 148 HG3 0.18 -0.09 -0.12 -0.04 2.56 2.49 1wg1A4 MET 148 HE3 0.06 -0.01 -0.01 -0.04 2.10 2.09 1wg1A4 PHE 149 H 0.40 0.47 -0.49 -0.55 8.34 8.17 1wg1A4 PHE 149 HA -0.00 0.06 0.72 -0.75 4.62 4.65 1wg1A4 PHE 149 HB2 -0.01 0.24 0.09 -0.04 3.15 3.44 1wg1A4 PHE 149 HB3 -0.03 -0.13 0.00 -0.04 3.06 2.86 1wg1A4 PHE 149 HD2 -0.05 -0.04 -0.11 -0.04 7.28 7.03 1wg1A4 PHE 149 HE2 0.07 -0.01 -0.16 -0.04 7.38 7.25 1wg1A4 PHE 149 HZ 0.11 -0.04 0.02 -0.04 7.32 7.36 1wg1A4 HIS 150 H 0.28 0.24 -0.05 -0.55 8.41 8.33 1wg1A4 HIS 150 HA 0.10 -0.23 0.57 -0.75 4.63 4.31 1wg1A4 HIS 150 HB2 0.06 0.10 0.15 -0.04 3.26 3.53 1wg1A4 HIS 150 HB3 0.07 0.08 0.30 -0.04 3.20 3.61 1wg1A4 HIS 150 HD2 0.05 -0.21 0.28 -0.04 6.97 7.05 1wg1A4 HIS 150 HE1 0.03 -0.05 -0.01 -0.04 7.75 7.67 1wg1A4 GLN 151 H 0.02 0.21 0.33 -0.55 8.47 8.48 1wg1A4 GLN 151 HA -0.10 -0.03 0.24 -0.75 4.36 3.72 1wg1A4 GLN 151 HB2 -0.34 0.23 -0.19 -0.04 2.15 1.81 1wg1A4 GLN 151 HB3 -0.15 -0.07 0.22 -0.04 2.02 1.97 1wg1A4 GLN 151 HG2 -0.21 -0.03 0.03 -0.04 2.40 2.15 1wg1A4 GLN 151 HG3 -1.00 -0.04 -0.04 -0.04 2.39 1.26 1wg1A4 GLN 151 HE21 -0.06 -0.01 0.00 -0.04 6.97 6.86 1wg1A4 GLN 151 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.59 1wg1A4 TYR 152 H 0.16 0.24 0.05 -0.55 8.29 8.19 1wg1A4 TYR 152 HA -0.02 0.12 0.72 -0.75 4.56 4.62 1wg1A4 TYR 152 HB2 -0.03 0.17 0.10 -0.04 3.06 3.26 1wg1A4 TYR 152 HB3 0.04 -0.07 0.13 -0.04 2.98 3.03 1wg1A4 TYR 152 HD2 -0.01 -0.03 -0.05 -0.04 7.15 7.02 1wg1A4 TYR 152 HE2 0.12 -0.11 0.03 -0.04 6.85 6.86 1wg1A4 SER 153 H -0.65 0.14 0.17 -0.55 8.46 7.57 1wg1A4 SER 153 HA -0.22 0.19 0.53 -0.75 4.49 4.24 1wg1A4 SER 153 HB2 -0.22 0.05 0.11 -0.04 3.95 3.85 1wg1A4 SER 153 HB3 -0.44 -0.02 0.18 -0.04 3.93 3.61 1wg1A4 PHE 154 H -0.05 0.65 0.21 -0.55 8.34 8.60 1wg1A4 PHE 154 HA -0.10 0.03 0.65 -0.75 4.62 4.45 1wg1A4 PHE 154 HB2 0.09 0.13 -0.33 -0.04 3.15 3.00 1wg1A4 PHE 154 HB3 0.03 0.01 0.01 -0.04 3.06 3.07 1wg1A4 PHE 154 HD2 0.15 0.06 -0.07 -0.04 7.28 7.39 1wg1A4 PHE 154 HE2 0.07 -0.02 -0.06 -0.04 7.38 7.33 1wg1A4 PHE 154 HZ 0.05 -0.07 -0.07 -0.04 7.32 7.19 1wg1A4 ARG 155 H -0.44 0.21 0.11 -0.55 8.46 7.79 1wg1A4 ARG 155 HA -0.22 0.05 0.34 -0.75 4.34 3.76 1wg1A4 ARG 155 HB2 -0.02 0.19 0.01 -0.04 1.90 2.04 1wg1A4 ARG 155 HB3 -0.10 -0.02 0.22 -0.04 1.80 1.86 1wg1A4 ARG 155 HG2 -1.22 -0.04 -0.16 -0.04 1.67 0.21 1wg1A4 ARG 155 HG3 -0.13 -0.03 -0.08 -0.04 1.67 1.39 1wg1A4 ARG 155 HD2 -0.29 0.02 0.07 -0.04 3.22 2.98 1wg1A4 ARG 155 HD3 -0.38 0.03 -0.01 -0.04 3.22 2.82 1wg1A4 GLY 156 H -0.11 0.03 -0.43 -0.55 8.43 7.37 1wg1A4 GLY 156 HA2 -0.06 -0.00 0.28 -0.51 4.01 3.72 1wg1A4 GLY 156 HA3 -0.04 0.12 0.55 -0.51 4.01 4.13 1wg1A4 LYS 157 H 0.01 0.32 -0.68 -0.55 8.42 7.51 1wg1A4 LYS 157 HA 0.01 0.12 0.65 -0.75 4.32 4.34 1wg1A4 LYS 157 HB2 0.10 0.10 -0.00 -0.04 1.87 2.02 1wg1A4 LYS 157 HB3 0.05 -0.02 0.03 -0.04 1.79 1.81 1wg1A4 LYS 157 HG2 0.02 0.06 -0.08 -0.04 1.46 1.41 1wg1A4 LYS 157 HG3 0.05 -0.05 -0.10 -0.04 1.46 1.32 1wg1A4 LYS 157 HD2 0.02 0.01 -0.04 -0.04 1.69 1.65 1wg1A4 LYS 157 HD3 0.01 0.03 -0.10 -0.04 1.68 1.58 1wg1A4 LYS 157 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 1wg1A4 LYS 157 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.91 1wg1A4 ASP 158 H 0.03 0.13 0.07 -0.55 8.40 8.08 1wg1A4 ASP 158 HA 0.01 0.46 0.90 -0.75 4.63 5.25 1wg1A4 ASP 158 HB2 0.00 -0.07 0.14 -0.04 2.71 2.74 1wg1A4 ASP 158 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.64 1wg1A4 LEU 159 H 0.11 0.39 0.08 -0.55 8.37 8.40 1wg1A4 LEU 159 HA 0.07 0.19 0.41 -0.75 4.35 4.26 1wg1A4 LEU 159 HB2 0.19 0.01 0.12 -0.04 1.64 1.91 1wg1A4 LEU 159 HB3 0.06 -0.02 -0.07 -0.04 1.64 1.57 1wg1A4 LEU 159 HG 0.18 0.07 -0.02 -0.04 1.64 1.83 1wg1A4 LEU 159 HD13 -0.10 -0.02 -0.09 -0.04 0.93 0.67 1wg1A4 LEU 159 HD23 -0.02 0.02 -0.09 -0.04 0.89 0.76 1wg1A4 ILE 160 H 0.07 0.57 0.33 -0.55 8.25 8.67 1wg1A4 ILE 160 HA 0.24 0.01 0.88 -0.75 4.18 4.55 1wg1A4 ILE 160 HB 0.06 -0.06 0.07 -0.04 1.89 1.93 1wg1A4 ILE 160 HG12 0.16 -0.03 0.04 -0.04 1.49 1.62 1wg1A4 ILE 160 HG13 0.08 0.30 0.06 -0.04 1.21 1.61 1wg1A4 ILE 160 HG23 0.08 -0.02 -0.12 -0.04 0.93 0.83 1wg1A4 ILE 160 HD13 0.06 -0.03 0.01 -0.04 0.88 0.87 1wg1A4 VAL 161 H 0.25 0.18 0.22 -0.55 8.24 8.33 1wg1A4 VAL 161 HA 0.02 0.34 0.95 -0.75 4.13 4.68 1wg1A4 VAL 161 HB 0.08 0.16 0.15 -0.04 2.12 2.47 1wg1A4 VAL 161 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.78 1wg1A4 VAL 161 HG23 0.14 0.01 -0.20 -0.04 0.95 0.86 1wg1A4 GLN 162 H -0.02 0.43 0.39 -0.55 8.47 8.73 1wg1A4 GLN 162 HA -0.07 0.18 0.82 -0.75 4.36 4.54 1wg1A4 GLN 162 HB2 -0.01 -0.01 -0.01 -0.04 2.15 2.08 1wg1A4 GLN 162 HB3 -0.02 0.05 0.11 -0.04 2.02 2.11 1wg1A4 GLN 162 HG2 -0.07 -0.02 0.04 -0.04 2.40 2.31 1wg1A4 GLN 162 HG3 -0.08 0.14 -0.37 -0.04 2.39 2.04 1wg1A4 GLN 162 HE21 -0.03 0.03 -0.08 -0.04 6.97 6.85 1wg1A4 GLN 162 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.58 1wg1A4 LEU 163 H -0.04 0.16 0.16 -0.55 8.37 8.10 1wg1A4 LEU 163 HA -0.03 0.21 0.91 -0.75 4.35 4.69 1wg1A4 LEU 163 HB2 -0.04 -0.03 0.05 -0.04 1.64 1.58 1wg1A4 LEU 163 HB3 -0.03 -0.00 0.05 -0.04 1.64 1.62 1wg1A4 LEU 163 HG -0.02 0.16 0.02 -0.04 1.64 1.76 1wg1A4 LEU 163 HD13 -0.04 0.00 0.12 -0.04 0.93 0.97 1wg1A4 LEU 163 HD23 -0.02 -0.00 -0.00 -0.04 0.89 0.82 1wg1A4 GLN 164 H -0.02 0.27 0.08 -0.55 8.47 8.26 1wg1A4 GLN 164 HA 0.01 0.13 0.48 -0.75 4.36 4.23 1wg1A4 GLN 164 HB2 -0.02 0.06 -0.01 -0.04 2.15 2.13 1wg1A4 GLN 164 HB3 -0.02 -0.07 -0.02 -0.04 2.02 1.87 1wg1A4 GLN 164 HG2 0.05 0.01 -0.22 -0.04 2.40 2.20 1wg1A4 GLN 164 HG3 0.01 0.01 -0.39 -0.04 2.39 1.98 1wg1A4 GLN 164 HE21 0.13 -0.00 -0.15 -0.04 6.97 6.91 1wg1A4 GLN 164 HE22 -0.02 0.00 -0.09 -0.04 7.69 7.54 1wg1A4 PRO 165 HA -0.01 0.13 0.31 -0.51 4.44 4.35 1wg1A4 PRO 165 HB2 -0.02 0.01 0.00 -0.04 2.28 2.24 1wg1A4 PRO 165 HB3 -0.01 0.05 0.08 -0.04 2.02 2.09 1wg1A4 PRO 165 HG2 -0.02 0.01 -0.03 -0.04 2.03 1.94 1wg1A4 PRO 165 HG3 -0.00 0.05 0.03 -0.04 2.03 2.07 1wg1A4 PRO 165 HD2 -0.01 0.04 0.15 -0.04 3.68 3.83 1wg1A4 PRO 165 HD3 0.01 0.21 0.17 -0.04 3.65 4.00 1wg1A4 THR 166 H -0.03 -0.02 -0.64 -0.55 8.28 7.04 1wg1A4 THR 166 HA -0.04 -0.03 0.22 -0.75 4.39 3.79 1wg1A4 THR 166 HB -0.03 0.03 0.01 -0.04 4.32 4.28 1wg1A4 THR 166 HG23 -0.04 -0.00 -0.12 -0.04 1.22 1.02 1wg1A4 ASP 167 H -0.02 0.10 0.15 -0.55 8.40 8.08 1wg1A4 ASP 167 HA -0.02 0.08 0.91 -0.75 4.63 4.85 1wg1A4 ASP 167 HB2 -0.02 0.06 0.18 -0.04 2.71 2.90 1wg1A4 ASP 167 HB3 -0.01 0.03 0.09 -0.04 2.70 2.77 1wg1A4 ALA 168 H -0.02 0.12 -0.01 -0.55 8.40 7.94 1wg1A4 ALA 168 HA -0.02 0.00 0.32 -0.75 4.34 3.89 1wg1A4 ALA 168 HB3 -0.02 0.00 0.01 -0.04 1.41 1.37 1wg1A4 LEU 169 H -0.02 0.04 0.19 -0.55 8.37 8.03 1wg1A4 LEU 169 HA -0.01 0.21 0.64 -0.75 4.35 4.43 1wg1A4 LEU 169 HB2 -0.01 -0.02 0.14 -0.04 1.64 1.70 1wg1A4 LEU 169 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.57 1wg1A4 LEU 169 HG -0.01 0.05 0.08 -0.04 1.64 1.72 1wg1A4 LEU 169 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1wg1A4 LEU 169 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.83 1wg1A4 LEU 170 H -0.01 -0.11 -0.08 -0.55 8.37 7.62 1wg1A4 LEU 170 HA -0.01 0.07 0.31 -0.75 4.35 3.97 1wg1A4 LEU 170 HB2 -0.01 0.02 0.03 -0.04 1.64 1.65 1wg1A4 LEU 170 HB3 -0.01 0.00 0.07 -0.04 1.64 1.67 1wg1A4 LEU 170 HG -0.01 -0.13 -0.10 -0.04 1.64 1.36 1wg1A4 LEU 170 HD13 -0.01 0.02 -0.34 -0.04 0.93 0.56 1wg1A4 LEU 170 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 1wg1A4 CYS 171 H -0.01 0.19 0.09 -0.55 8.50 8.22 1wg1A4 CYS 171 HA -0.01 0.16 0.80 -0.75 4.58 4.78 1wg1A4 CYS 171 HB2 -0.01 0.10 -0.14 -0.04 2.97 2.89 1wg1A4 CYS 171 HB3 -0.01 -0.02 0.03 -0.04 2.97 2.93 1wg1A4 SER 172 H -0.01 0.17 0.09 -0.55 8.46 8.16 1wg1A4 SER 172 HA -0.01 0.01 0.36 -0.75 4.49 4.11 1wg1A4 SER 172 HB2 -0.01 -0.03 0.15 -0.04 3.95 4.02 1wg1A4 SER 172 HB3 -0.00 0.01 0.03 -0.04 3.93 3.92 1wg1A4 GLY 173 H -0.01 -0.07 -0.28 -0.55 8.43 7.53 1wg1A4 GLY 173 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.82 1wg1A4 GLY 173 HA3 -0.00 0.14 0.45 -0.51 4.01 4.09 1wg1A4 PRO 174 HA -0.00 0.08 0.39 -0.51 4.44 4.40 1wg1A4 PRO 174 HB2 -0.00 0.03 0.06 -0.04 2.28 2.32 1wg1A4 PRO 174 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 1wg1A4 PRO 174 HG2 -0.00 0.04 0.01 -0.04 2.03 2.04 1wg1A4 PRO 174 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 1wg1A4 PRO 174 HD2 -0.00 0.11 0.21 -0.04 3.68 3.95 1wg1A4 PRO 174 HD3 -0.00 0.09 0.16 -0.04 3.65 3.85 1wg1A4 SER 175 H -0.00 0.02 -0.54 -0.55 8.46 7.39 1wg1A4 SER 175 HA -0.00 0.19 0.89 -0.75 4.49 4.81 1wg1A4 SER 175 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 1wg1A4 SER 175 HB3 -0.00 -0.02 -0.06 -0.04 3.93 3.81 1wg1A4 SER 176 H -0.00 0.22 0.16 -0.55 8.46 8.29 1wg1A4 SER 176 HA -0.00 0.15 0.64 -0.75 4.49 4.52 1wg1A4 SER 176 HB2 -0.00 -0.03 -0.05 -0.04 3.95 3.83 1wg1A4 SER 176 HB3 -0.00 -0.06 0.00 -0.04 3.93 3.83 1wg1A4 GLY 177 H -0.00 0.15 0.05 -0.55 8.43 8.09 1wg1A4 GLY 177 HA2 -0.00 0.07 0.16 -0.51 4.01 3.72 1wg1A4 GLY 177 HA3 -0.00 0.19 0.52 -0.51 4.01 4.21