============================================================================= 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 10.395 3.036 -8.590 -99.200 -91.000 TYR 29 0.840 -0.391 6.939 -10.494 -99.200 -91.000 TYR 33 0.840 12.793 8.569 1.209 -99.200 -91.000 TYR 35 0.840 11.764 3.957 6.136 -99.200 -91.000 PHE 44 1.000 5.187 5.520 6.243 -99.200 -91.000 PHE 60 1.000 -2.162 2.007 -8.978 -99.200 -91.000 HIS 61 0.900 -9.720 1.241 -1.392 -99.200 -91.000 TYR 63 0.840 -2.959 -4.336 -8.498 -99.200 -91.000 PHE 65 1.000 1.921 -6.350 -4.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wg1A12 GLY 90 HA2 -0.00 -0.02 0.22 -0.51 4.01 3.69 1wg1A12 GLY 90 HA3 -0.00 -0.06 0.16 -0.51 4.01 3.60 1wg1A12 SER 91 H -0.00 0.28 0.16 -0.55 8.46 8.35 1wg1A12 SER 91 HA -0.01 0.11 0.52 -0.75 4.49 4.36 1wg1A12 SER 91 HB2 -0.00 0.10 -0.31 -0.04 3.95 3.70 1wg1A12 SER 91 HB3 -0.00 -0.06 -0.14 -0.04 3.93 3.68 1wg1A12 SER 92 H -0.01 0.17 0.14 -0.55 8.46 8.22 1wg1A12 SER 92 HA -0.01 0.13 0.87 -0.75 4.49 4.72 1wg1A12 SER 92 HB2 -0.01 -0.03 0.12 -0.04 3.95 4.00 1wg1A12 SER 92 HB3 -0.01 0.04 0.28 -0.04 3.93 4.20 1wg1A12 GLY 93 H -0.01 0.17 0.15 -0.55 8.43 8.19 1wg1A12 GLY 93 HA2 -0.01 0.28 0.87 -0.51 4.01 4.64 1wg1A12 GLY 93 HA3 -0.01 -0.14 0.34 -0.51 4.01 3.69 1wg1A12 SER 94 H -0.01 0.03 0.11 -0.55 8.46 8.04 1wg1A12 SER 94 HA -0.02 0.39 0.86 -0.75 4.49 4.97 1wg1A12 SER 94 HB2 -0.02 0.10 0.16 -0.04 3.95 4.15 1wg1A12 SER 94 HB3 -0.02 0.10 0.10 -0.04 3.93 4.07 1wg1A12 SER 95 H -0.02 0.32 -0.12 -0.55 8.46 8.09 1wg1A12 SER 95 HA -0.04 0.12 0.73 -0.75 4.49 4.55 1wg1A12 SER 95 HB2 -0.02 -0.15 -0.34 -0.04 3.95 3.40 1wg1A12 SER 95 HB3 -0.02 0.09 -0.14 -0.04 3.93 3.83 1wg1A12 GLY 96 H -0.04 -0.01 0.09 -0.55 8.43 7.93 1wg1A12 GLY 96 HA2 -0.02 -0.03 0.67 -0.51 4.01 4.13 1wg1A12 GLY 96 HA3 -0.01 0.18 0.76 -0.51 4.01 4.43 1wg1A12 ILE 97 H -0.01 0.79 0.43 -0.55 8.25 8.91 1wg1A12 ILE 97 HA -0.03 0.26 0.97 -0.75 4.18 4.63 1wg1A12 ILE 97 HB -0.09 0.08 0.03 -0.04 1.89 1.87 1wg1A12 ILE 97 HG12 -0.11 -0.09 -0.00 -0.04 1.49 1.24 1wg1A12 ILE 97 HG13 -0.08 -0.04 -0.08 -0.04 1.21 0.97 1wg1A12 ILE 97 HG23 -0.14 -0.00 -0.31 -0.04 0.93 0.44 1wg1A12 ILE 97 HD13 -0.25 0.00 -0.15 -0.04 0.88 0.44 1wg1A12 LEU 98 H -0.01 0.67 0.26 -0.55 8.37 8.74 1wg1A12 LEU 98 HA 0.06 0.11 0.97 -0.75 4.35 4.73 1wg1A12 LEU 98 HB2 0.02 -0.02 0.07 -0.04 1.64 1.67 1wg1A12 LEU 98 HB3 0.05 0.01 -0.07 -0.04 1.64 1.59 1wg1A12 LEU 98 HG 0.06 0.02 -0.33 -0.04 1.64 1.35 1wg1A12 LEU 98 HD13 0.07 0.01 -0.09 -0.04 0.93 0.89 1wg1A12 LEU 98 HD23 0.30 0.01 -0.17 -0.04 0.89 0.98 1wg1A12 VAL 99 H -0.09 0.41 0.20 -0.55 8.24 8.21 1wg1A12 VAL 99 HA -0.05 0.23 0.85 -0.75 4.13 4.41 1wg1A12 VAL 99 HB -0.11 0.06 0.32 -0.04 2.12 2.34 1wg1A12 VAL 99 HG13 -0.12 -0.01 -0.15 -0.04 0.97 0.64 1wg1A12 VAL 99 HG23 -0.07 0.00 -0.12 -0.04 0.95 0.72 1wg1A12 LYS 100 H -0.02 0.76 0.29 -0.55 8.42 8.89 1wg1A12 LYS 100 HA -0.05 0.23 1.00 -0.75 4.32 4.74 1wg1A12 LYS 100 HB2 0.01 0.07 0.12 -0.04 1.87 2.02 1wg1A12 LYS 100 HB3 -0.01 -0.03 0.14 -0.04 1.79 1.86 1wg1A12 LYS 100 HG2 -0.03 -0.03 -0.20 -0.04 1.46 1.15 1wg1A12 LYS 100 HG3 -0.01 0.05 -0.12 -0.04 1.46 1.34 1wg1A12 LYS 100 HD2 0.01 0.01 -0.03 -0.04 1.69 1.63 1wg1A12 LYS 100 HD3 0.00 0.02 0.00 -0.04 1.68 1.67 1wg1A12 LYS 100 HE2 0.03 -0.04 -0.09 -0.04 2.99 2.85 1wg1A12 LYS 100 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.93 1wg1A12 ASN 101 H -0.02 0.24 0.26 -0.55 8.53 8.46 1wg1A12 ASN 101 HA 0.00 0.05 0.38 -0.75 4.76 4.44 1wg1A12 ASN 101 HB2 0.02 -0.06 -0.23 -0.04 2.88 2.56 1wg1A12 ASN 101 HB3 0.01 0.02 0.35 -0.04 2.79 3.14 1wg1A12 ASN 101 HD21 0.02 0.39 -0.14 -0.04 7.03 7.26 1wg1A12 ASN 101 HD22 0.02 -0.12 0.04 -0.04 7.74 7.64 1wg1A12 LEU 102 H -0.02 0.25 0.12 -0.55 8.37 8.17 1wg1A12 LEU 102 HA -0.05 0.12 0.57 -0.75 4.35 4.25 1wg1A12 LEU 102 HB2 -0.04 0.06 -0.06 -0.04 1.64 1.57 1wg1A12 LEU 102 HB3 -0.03 -0.07 -0.09 -0.04 1.64 1.42 1wg1A12 LEU 102 HG -0.09 0.10 -0.35 -0.04 1.64 1.26 1wg1A12 LEU 102 HD13 -0.09 -0.06 -0.35 -0.04 0.93 0.39 1wg1A12 LEU 102 HD23 -0.19 -0.01 -0.15 -0.04 0.89 0.51 1wg1A12 PRO 103 HA 0.06 0.18 0.35 -0.51 4.44 4.52 1wg1A12 PRO 103 HB2 0.10 -0.26 0.13 -0.04 2.28 2.20 1wg1A12 PRO 103 HB3 0.15 0.16 0.09 -0.04 2.02 2.38 1wg1A12 PRO 103 HG2 0.16 -0.10 -0.18 -0.04 2.03 1.88 1wg1A12 PRO 103 HG3 0.46 0.07 -0.06 -0.04 2.03 2.46 1wg1A12 PRO 103 HD2 0.02 0.02 0.09 -0.04 3.68 3.77 1wg1A12 PRO 103 HD3 0.13 0.25 0.10 -0.04 3.65 4.09 1wg1A12 GLN 104 H 0.04 0.12 0.14 -0.55 8.47 8.23 1wg1A12 GLN 104 HA 0.02 0.24 0.67 -0.75 4.36 4.53 1wg1A12 GLN 104 HB2 0.02 -0.04 0.12 -0.04 2.15 2.21 1wg1A12 GLN 104 HB3 0.02 0.03 0.04 -0.04 2.02 2.07 1wg1A12 GLN 104 HG2 0.01 0.06 0.02 -0.04 2.40 2.45 1wg1A12 GLN 104 HG3 0.02 -0.02 0.01 -0.04 2.39 2.36 1wg1A12 GLN 104 HE21 0.01 -0.01 0.04 -0.04 6.97 6.97 1wg1A12 GLN 104 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1wg1A12 ASP 105 H 0.05 0.03 -0.03 -0.55 8.40 7.89 1wg1A12 ASP 105 HA 0.02 0.27 0.78 -0.75 4.63 4.94 1wg1A12 ASP 105 HB2 0.03 -0.02 0.09 -0.04 2.71 2.77 1wg1A12 ASP 105 HB3 0.02 0.03 0.11 -0.04 2.70 2.82 1wg1A12 SER 106 H 0.04 0.22 -0.75 -0.55 8.46 7.43 1wg1A12 SER 106 HA 0.12 0.02 0.37 -0.75 4.49 4.25 1wg1A12 SER 106 HB2 0.04 0.07 -0.15 -0.04 3.95 3.87 1wg1A12 SER 106 HB3 0.00 0.00 -0.18 -0.04 3.93 3.71 1wg1A12 ASN 107 H 0.07 0.21 0.18 -0.55 8.53 8.44 1wg1A12 ASN 107 HA -0.01 0.15 0.53 -0.75 4.76 4.68 1wg1A12 ASN 107 HB2 0.03 -0.09 -0.09 -0.04 2.88 2.68 1wg1A12 ASN 107 HB3 -0.00 -0.06 0.10 -0.04 2.79 2.79 1wg1A12 ASN 107 HD21 0.04 -0.14 -0.10 -0.04 7.03 6.78 1wg1A12 ASN 107 HD22 0.03 0.08 -0.16 -0.04 7.74 7.65 1wg1A12 CYS 108 H -0.02 0.22 0.11 -0.55 8.50 8.27 1wg1A12 CYS 108 HA 0.01 0.11 0.42 -0.75 4.58 4.37 1wg1A12 CYS 108 HB2 -0.04 0.01 0.16 -0.04 2.97 3.05 1wg1A12 CYS 108 HB3 0.01 0.09 -0.07 -0.04 2.97 2.96 1wg1A12 GLN 109 H 0.00 0.13 -0.01 -0.55 8.47 8.04 1wg1A12 GLN 109 HA 0.00 0.09 0.28 -0.75 4.36 3.97 1wg1A12 GLN 109 HB2 0.02 -0.03 -0.03 -0.04 2.15 2.07 1wg1A12 GLN 109 HB3 0.01 0.09 -0.01 -0.04 2.02 2.06 1wg1A12 GLN 109 HG2 -0.02 -0.10 0.09 -0.04 2.40 2.33 1wg1A12 GLN 109 HG3 -0.01 0.05 0.02 -0.04 2.39 2.41 1wg1A12 GLN 109 HE21 -0.06 -0.08 0.00 -0.04 6.97 6.78 1wg1A12 GLN 109 HE22 -0.08 0.06 0.00 -0.04 7.69 7.63 1wg1A12 GLU 110 H 0.07 -0.04 -0.95 -0.55 8.60 7.14 1wg1A12 GLU 110 HA 0.12 0.12 0.56 -0.75 4.29 4.34 1wg1A12 GLU 110 HB2 0.14 -0.05 0.01 -0.04 2.09 2.15 1wg1A12 GLU 110 HB3 0.25 0.03 0.08 -0.04 1.99 2.31 1wg1A12 GLU 110 HG2 0.20 -0.00 -0.02 -0.04 2.34 2.48 1wg1A12 GLU 110 HG3 0.43 0.03 -0.10 -0.04 2.34 2.66 1wg1A12 VAL 111 H 0.09 0.33 0.14 -0.55 8.24 8.26 1wg1A12 VAL 111 HA 0.07 0.03 0.32 -0.75 4.13 3.80 1wg1A12 VAL 111 HB 0.03 -0.06 0.11 -0.04 2.12 2.16 1wg1A12 VAL 111 HG13 -0.03 0.01 -0.21 -0.04 0.97 0.70 1wg1A12 VAL 111 HG23 -0.07 0.05 -0.01 -0.04 0.95 0.89 1wg1A12 HIS 112 H 0.15 0.62 -0.26 -0.55 8.41 8.37 1wg1A12 HIS 112 HA 0.03 0.02 0.16 -0.75 4.63 4.09 1wg1A12 HIS 112 HB2 0.01 -0.04 -0.15 -0.04 3.26 3.04 1wg1A12 HIS 112 HB3 0.03 0.04 -0.06 -0.04 3.20 3.16 1wg1A12 HIS 112 HD2 0.02 0.03 -0.27 -0.04 6.97 6.71 1wg1A12 HIS 112 HE1 0.01 0.04 -0.06 -0.04 7.75 7.69 1wg1A12 ASP 113 H 0.19 0.27 -0.22 -0.55 8.40 8.08 1wg1A12 ASP 113 HA 0.13 -0.00 0.32 -0.75 4.63 4.32 1wg1A12 ASP 113 HB2 0.08 -0.05 0.08 -0.04 2.71 2.78 1wg1A12 ASP 113 HB3 0.10 0.06 0.17 -0.04 2.70 3.00 1wg1A12 LEU 114 H 0.15 0.41 -0.31 -0.55 8.37 8.07 1wg1A12 LEU 114 HA 0.12 -0.01 0.41 -0.75 4.35 4.11 1wg1A12 LEU 114 HB2 0.26 -0.06 0.06 -0.04 1.64 1.85 1wg1A12 LEU 114 HB3 0.15 0.17 0.16 -0.04 1.64 2.07 1wg1A12 LEU 114 HG 0.32 0.01 -0.23 -0.04 1.64 1.69 1wg1A12 LEU 114 HD13 -0.23 -0.01 0.03 -0.04 0.93 0.68 1wg1A12 LEU 114 HD23 0.14 -0.02 -0.07 -0.04 0.89 0.90 1wg1A12 LEU 115 H 0.08 0.69 -0.13 -0.55 8.37 8.47 1wg1A12 LEU 115 HA 0.23 0.07 0.71 -0.75 4.35 4.61 1wg1A12 LEU 115 HB2 -0.04 0.05 -0.01 -0.04 1.64 1.60 1wg1A12 LEU 115 HB3 -0.02 -0.09 0.07 -0.04 1.64 1.57 1wg1A12 LEU 115 HG -0.02 0.01 -0.17 -0.04 1.64 1.43 1wg1A12 LEU 115 HD13 -0.16 -0.03 -0.14 -0.04 0.93 0.57 1wg1A12 LEU 115 HD23 -0.67 -0.00 -0.07 -0.04 0.89 0.11 1wg1A12 LYS 116 H 0.09 0.39 -0.64 -0.55 8.42 7.69 1wg1A12 LYS 116 HA -0.02 0.06 0.40 -0.75 4.32 4.02 1wg1A12 LYS 116 HB2 0.04 -0.09 0.01 -0.04 1.87 1.78 1wg1A12 LYS 116 HB3 0.07 0.05 0.14 -0.04 1.79 2.01 1wg1A12 LYS 116 HG2 0.06 0.23 0.15 -0.04 1.46 1.85 1wg1A12 LYS 116 HG3 0.01 -0.10 0.02 -0.04 1.46 1.35 1wg1A12 LYS 116 HD2 0.05 0.00 0.07 -0.04 1.69 1.77 1wg1A12 LYS 116 HD3 0.03 -0.04 0.04 -0.04 1.68 1.67 1wg1A12 LYS 116 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.88 1wg1A12 LYS 116 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1wg1A12 ASP 117 H -0.01 0.13 -0.06 -0.55 8.40 7.92 1wg1A12 ASP 117 HA -0.12 0.01 0.32 -0.75 4.63 4.09 1wg1A12 ASP 117 HB2 -0.45 -0.02 0.05 -0.04 2.71 2.24 1wg1A12 ASP 117 HB3 -0.42 -0.03 -0.02 -0.04 2.70 2.19 1wg1A12 TYR 118 H -0.08 0.04 -0.52 -0.55 8.29 7.17 1wg1A12 TYR 118 HA -0.04 0.03 0.61 -0.75 4.56 4.40 1wg1A12 TYR 118 HB2 -0.13 0.12 -0.11 -0.04 3.06 2.90 1wg1A12 TYR 118 HB3 -0.09 -0.16 0.06 -0.04 2.98 2.75 1wg1A12 TYR 118 HD2 -0.14 -0.02 -0.03 -0.04 7.15 6.91 1wg1A12 TYR 118 HE2 -0.32 0.04 0.02 -0.04 6.85 6.54 1wg1A12 ASP 119 H 0.09 -0.05 0.17 -0.55 8.40 8.06 1wg1A12 ASP 119 HA 0.01 0.23 0.72 -0.75 4.63 4.83 1wg1A12 ASP 119 HB2 0.02 0.05 0.09 -0.04 2.71 2.83 1wg1A12 ASP 119 HB3 0.03 -0.19 0.17 -0.04 2.70 2.67 1wg1A12 LEU 120 H -0.03 0.23 0.15 -0.55 8.37 8.17 1wg1A12 LEU 120 HA -0.02 0.15 0.80 -0.75 4.35 4.52 1wg1A12 LEU 120 HB2 -0.17 0.02 0.07 -0.04 1.64 1.51 1wg1A12 LEU 120 HB3 -0.04 -0.08 -0.15 -0.04 1.64 1.32 1wg1A12 LEU 120 HG -0.13 -0.04 -0.20 -0.04 1.64 1.23 1wg1A12 LEU 120 HD13 -0.26 0.02 -0.13 -0.04 0.93 0.51 1wg1A12 LEU 120 HD23 -0.44 -0.03 -0.16 -0.04 0.89 0.22 1wg1A12 LYS 121 H 0.04 0.45 0.27 -0.55 8.42 8.62 1wg1A12 LYS 121 HA 0.08 0.18 0.84 -0.75 4.32 4.66 1wg1A12 LYS 121 HB2 0.08 -0.01 0.11 -0.04 1.87 2.01 1wg1A12 LYS 121 HB3 0.07 -0.02 -0.00 -0.04 1.79 1.80 1wg1A12 LYS 121 HG2 0.04 -0.02 -0.13 -0.04 1.46 1.30 1wg1A12 LYS 121 HG3 0.03 -0.02 -0.31 -0.04 1.46 1.12 1wg1A12 LYS 121 HD2 0.02 -0.01 -0.40 -0.04 1.69 1.25 1wg1A12 LYS 121 HD3 0.03 -0.02 -0.22 -0.04 1.68 1.43 1wg1A12 LYS 121 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.88 1wg1A12 LYS 121 HE3 0.01 0.05 -0.01 -0.04 2.99 2.99 1wg1A12 TYR 122 H 0.14 0.13 0.25 -0.55 8.29 8.26 1wg1A12 TYR 122 HA 0.06 0.16 0.71 -0.75 4.56 4.74 1wg1A12 TYR 122 HB2 0.04 0.06 -0.22 -0.04 3.06 2.90 1wg1A12 TYR 122 HB3 0.06 -0.04 -0.01 -0.04 2.98 2.94 1wg1A12 TYR 122 HD2 0.09 0.04 -0.08 -0.04 7.15 7.16 1wg1A12 TYR 122 HE2 0.17 -0.01 -0.05 -0.04 6.85 6.92 1wg1A12 CYS 123 H -0.52 0.24 0.13 -0.55 8.50 7.80 1wg1A12 CYS 123 HA 0.04 0.50 1.01 -0.75 4.58 5.37 1wg1A12 CYS 123 HB2 -0.01 -0.00 -0.07 -0.04 2.97 2.85 1wg1A12 CYS 123 HB3 -0.01 0.00 -0.21 -0.04 2.97 2.72 1wg1A12 TYR 124 H 0.18 0.49 0.15 -0.55 8.29 8.56 1wg1A12 TYR 124 HA -0.03 0.16 0.96 -0.75 4.56 4.90 1wg1A12 TYR 124 HB2 0.25 0.03 -0.11 -0.04 3.06 3.20 1wg1A12 TYR 124 HB3 0.41 -0.05 0.17 -0.04 2.98 3.47 1wg1A12 TYR 124 HD2 0.21 -0.03 -0.30 -0.04 7.15 7.00 1wg1A12 TYR 124 HE2 0.11 -0.01 -0.04 -0.04 6.85 6.86 1wg1A12 VAL 125 H -0.17 0.16 0.08 -0.55 8.24 7.76 1wg1A12 VAL 125 HA -0.04 0.11 0.62 -0.75 4.13 4.07 1wg1A12 VAL 125 HB -0.09 0.00 0.10 -0.04 2.12 2.10 1wg1A12 VAL 125 HG13 -0.03 0.04 -0.33 -0.04 0.97 0.60 1wg1A12 VAL 125 HG23 -0.05 -0.03 -0.19 -0.04 0.95 0.63 1wg1A12 ASP 126 H -0.05 0.65 0.18 -0.55 8.40 8.63 1wg1A12 ASP 126 HA 0.11 0.14 0.99 -0.75 4.63 5.12 1wg1A12 ASP 126 HB2 0.11 0.11 0.01 -0.04 2.71 2.89 1wg1A12 ASP 126 HB3 -0.02 -0.07 0.20 -0.04 2.70 2.77 1wg1A12 ARG 127 H 0.02 0.26 0.05 -0.55 8.46 8.24 1wg1A12 ARG 127 HA -0.00 0.13 0.43 -0.75 4.34 4.14 1wg1A12 ARG 127 HB2 0.01 -0.05 0.14 -0.04 1.90 1.97 1wg1A12 ARG 127 HB3 0.01 0.09 0.02 -0.04 1.80 1.89 1wg1A12 ARG 127 HG2 -0.00 -0.08 -0.03 -0.04 1.67 1.52 1wg1A12 ARG 127 HG3 0.00 0.02 0.03 -0.04 1.67 1.68 1wg1A12 ARG 127 HD2 0.00 0.07 -0.01 -0.04 3.22 3.24 1wg1A12 ARG 127 HD3 0.01 0.06 0.06 -0.04 3.22 3.31 1wg1A12 ASN 128 H 0.03 0.07 -0.07 -0.55 8.53 8.02 1wg1A12 ASN 128 HA 0.02 0.09 0.35 -0.75 4.76 4.47 1wg1A12 ASN 128 HB2 0.04 -0.03 0.11 -0.04 2.88 2.97 1wg1A12 ASN 128 HB3 0.04 -0.00 -0.01 -0.04 2.79 2.78 1wg1A12 ASN 128 HD21 0.04 -0.02 -0.02 -0.04 7.03 6.99 1wg1A12 ASN 128 HD22 0.03 0.02 -0.01 -0.04 7.74 7.73 1wg1A12 LYS 129 H 0.02 0.03 -0.48 -0.55 8.42 7.44 1wg1A12 LYS 129 HA 0.01 0.23 0.84 -0.75 4.32 4.65 1wg1A12 LYS 129 HB2 0.02 -0.06 0.01 -0.04 1.87 1.80 1wg1A12 LYS 129 HB3 0.00 0.02 0.10 -0.04 1.79 1.87 1wg1A12 LYS 129 HG2 0.03 -0.02 -0.25 -0.04 1.46 1.18 1wg1A12 LYS 129 HG3 0.05 -0.02 -0.05 -0.04 1.46 1.39 1wg1A12 LYS 129 HD2 0.02 0.06 0.06 -0.04 1.69 1.79 1wg1A12 LYS 129 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.64 1wg1A12 LYS 129 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.95 1wg1A12 LYS 129 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 1wg1A12 ARG 130 H -0.00 0.28 -0.34 -0.55 8.46 7.85 1wg1A12 ARG 130 HA -0.02 -0.06 0.35 -0.75 4.34 3.85 1wg1A12 ARG 130 HB2 -0.01 0.02 -0.09 -0.04 1.90 1.77 1wg1A12 ARG 130 HB3 -0.01 -0.08 0.25 -0.04 1.80 1.91 1wg1A12 ARG 130 HG2 0.00 -0.01 0.11 -0.04 1.67 1.73 1wg1A12 ARG 130 HG3 0.00 0.07 -0.03 -0.04 1.67 1.67 1wg1A12 ARG 130 HD2 0.00 -0.08 0.02 -0.04 3.22 3.12 1wg1A12 ARG 130 HD3 0.01 0.24 0.01 -0.04 3.22 3.44 1wg1A12 THR 131 H -0.09 0.47 -0.04 -0.55 8.28 8.07 1wg1A12 THR 131 HA -0.14 0.42 0.92 -0.75 4.39 4.83 1wg1A12 THR 131 HB -0.25 -0.12 -0.06 -0.04 4.32 3.85 1wg1A12 THR 131 HG23 -0.33 -0.02 -0.25 -0.04 1.22 0.58 1wg1A12 ALA 132 H -0.22 0.59 0.26 -0.55 8.40 8.48 1wg1A12 ALA 132 HA -0.24 0.38 1.10 -0.75 4.34 4.82 1wg1A12 ALA 132 HB3 -0.09 -0.03 -0.15 -0.04 1.41 1.10 1wg1A12 PHE 133 H -0.13 0.53 0.24 -0.55 8.34 8.43 1wg1A12 PHE 133 HA 0.02 0.16 0.79 -0.75 4.62 4.84 1wg1A12 PHE 133 HB2 0.11 -0.07 0.16 -0.04 3.15 3.31 1wg1A12 PHE 133 HB3 0.04 0.05 -0.00 -0.04 3.06 3.11 1wg1A12 PHE 133 HD2 0.02 0.01 -0.01 -0.04 7.28 7.26 1wg1A12 PHE 133 HE2 -0.05 0.00 -0.07 -0.04 7.38 7.22 1wg1A12 PHE 133 HZ -0.02 0.01 -0.07 -0.04 7.32 7.19 1wg1A12 VAL 134 H 0.09 0.59 0.37 -0.55 8.24 8.74 1wg1A12 VAL 134 HA 0.07 0.32 1.12 -0.75 4.13 4.89 1wg1A12 VAL 134 HB -0.04 0.01 0.07 -0.04 2.12 2.12 1wg1A12 VAL 134 HG13 -0.05 -0.01 -0.21 -0.04 0.97 0.66 1wg1A12 VAL 134 HG23 -0.02 -0.02 -0.29 -0.04 0.95 0.57 1wg1A12 THR 135 H 0.08 0.48 0.31 -0.55 8.28 8.60 1wg1A12 THR 135 HA 0.02 0.03 0.99 -0.75 4.39 4.68 1wg1A12 THR 135 HB 0.10 -0.16 0.24 -0.04 4.32 4.45 1wg1A12 THR 135 HG23 0.02 0.09 -0.11 -0.04 1.22 1.18 1wg1A12 LEU 136 H -0.03 -0.03 0.20 -0.55 8.37 7.97 1wg1A12 LEU 136 HA -0.02 0.43 0.74 -0.75 4.35 4.74 1wg1A12 LEU 136 HB2 -0.07 -0.13 0.06 -0.04 1.64 1.46 1wg1A12 LEU 136 HB3 -0.05 -0.10 0.14 -0.04 1.64 1.60 1wg1A12 LEU 136 HG -0.13 -0.03 -0.12 -0.04 1.64 1.32 1wg1A12 LEU 136 HD13 -0.31 0.01 -0.12 -0.04 0.93 0.48 1wg1A12 LEU 136 HD23 -0.14 0.01 -0.13 -0.04 0.89 0.59 1wg1A12 LEU 137 H 0.01 0.12 0.19 -0.55 8.37 8.15 1wg1A12 LEU 137 HA 0.01 0.15 0.47 -0.75 4.35 4.22 1wg1A12 LEU 137 HB2 0.02 0.06 0.15 -0.04 1.64 1.83 1wg1A12 LEU 137 HB3 0.02 -0.17 0.25 -0.04 1.64 1.70 1wg1A12 LEU 137 HG 0.01 -0.01 -0.18 -0.04 1.64 1.42 1wg1A12 LEU 137 HD13 0.01 0.02 0.00 -0.04 0.93 0.92 1wg1A12 LEU 137 HD23 0.02 0.00 0.02 -0.04 0.89 0.88 1wg1A12 ASN 138 H 0.01 0.05 0.12 -0.55 8.53 8.16 1wg1A12 ASN 138 HA -0.00 0.31 0.88 -0.75 4.76 5.18 1wg1A12 ASN 138 HB2 0.00 -0.11 0.07 -0.04 2.88 2.80 1wg1A12 ASN 138 HB3 0.00 0.15 0.01 -0.04 2.79 2.91 1wg1A12 ASN 138 HD21 0.01 0.07 -0.03 -0.04 7.03 7.04 1wg1A12 ASN 138 HD22 0.02 0.07 0.04 -0.04 7.74 7.83 1wg1A12 GLY 139 H -0.01 0.17 0.04 -0.55 8.43 8.09 1wg1A12 GLY 139 HA2 -0.03 0.24 0.33 -0.51 4.01 4.04 1wg1A12 GLY 139 HA3 -0.02 0.05 0.22 -0.51 4.01 3.76 1wg1A12 GLU 140 H -0.01 0.11 0.00 -0.55 8.60 8.16 1wg1A12 GLU 140 HA -0.00 0.10 0.33 -0.75 4.29 3.96 1wg1A12 GLU 140 HB2 0.00 0.01 0.11 -0.04 2.09 2.18 1wg1A12 GLU 140 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 1wg1A12 GLU 140 HG2 0.02 0.02 -0.08 -0.04 2.34 2.25 1wg1A12 GLU 140 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1wg1A12 GLN 141 H 0.01 0.01 -0.54 -0.55 8.47 7.41 1wg1A12 GLN 141 HA 0.09 0.06 0.34 -0.75 4.36 4.10 1wg1A12 GLN 141 HB2 0.01 0.11 0.10 -0.04 2.15 2.33 1wg1A12 GLN 141 HB3 0.04 0.02 -0.01 -0.04 2.02 2.04 1wg1A12 GLN 141 HG2 0.17 0.07 0.05 -0.04 2.40 2.65 1wg1A12 GLN 141 HG3 0.06 -0.04 0.04 -0.04 2.39 2.41 1wg1A12 GLN 141 HE21 0.10 -0.07 0.15 -0.04 6.97 7.11 1wg1A12 GLN 141 HE22 0.17 0.10 0.04 -0.04 7.69 7.95 1wg1A12 ALA 142 H -0.07 0.38 -0.07 -0.55 8.40 8.08 1wg1A12 ALA 142 HA -0.27 0.00 0.42 -0.75 4.34 3.73 1wg1A12 ALA 142 HB3 -0.11 0.01 0.07 -0.04 1.41 1.34 1wg1A12 GLN 143 H -0.05 0.53 -0.04 -0.55 8.47 8.37 1wg1A12 GLN 143 HA -0.04 0.01 0.31 -0.75 4.36 3.89 1wg1A12 GLN 143 HB2 -0.01 0.14 0.12 -0.04 2.15 2.35 1wg1A12 GLN 143 HB3 -0.01 -0.01 -0.02 -0.04 2.02 1.95 1wg1A12 GLN 143 HG2 -0.01 -0.03 -0.00 -0.04 2.40 2.32 1wg1A12 GLN 143 HG3 -0.02 0.02 0.05 -0.04 2.39 2.40 1wg1A12 GLN 143 HE21 -0.04 -0.03 0.02 -0.04 6.97 6.88 1wg1A12 GLN 143 HE22 -0.03 0.17 0.11 -0.04 7.69 7.90 1wg1A12 ASN 144 H -0.02 0.31 -0.64 -0.55 8.53 7.64 1wg1A12 ASN 144 HA 0.03 0.09 0.74 -0.75 4.76 4.86 1wg1A12 ASN 144 HB2 0.08 0.08 0.15 -0.04 2.88 3.14 1wg1A12 ASN 144 HB3 0.09 -0.02 0.01 -0.04 2.79 2.83 1wg1A12 ASN 144 HD21 0.03 0.42 0.06 -0.04 7.03 7.50 1wg1A12 ASN 144 HD22 0.03 -0.08 -0.04 -0.04 7.74 7.61 1wg1A12 ALA 145 H -0.11 0.56 0.20 -0.55 8.40 8.51 1wg1A12 ALA 145 HA -0.10 -0.02 0.31 -0.75 4.34 3.77 1wg1A12 ALA 145 HB3 -1.06 0.06 0.06 -0.04 1.41 0.42 1wg1A12 ILE 146 H -0.10 0.52 -0.92 -0.55 8.25 7.19 1wg1A12 ILE 146 HA -0.07 -0.02 0.27 -0.75 4.18 3.61 1wg1A12 ILE 146 HB -0.04 0.10 0.04 -0.04 1.89 1.96 1wg1A12 ILE 146 HG12 -0.08 -0.07 -0.39 -0.04 1.49 0.91 1wg1A12 ILE 146 HG13 -0.11 0.09 -0.23 -0.04 1.21 0.91 1wg1A12 ILE 146 HG23 -0.08 0.03 -0.19 -0.04 0.93 0.65 1wg1A12 ILE 146 HD13 -0.06 -0.02 -0.19 -0.04 0.88 0.56 1wg1A12 GLN 147 H 0.02 0.25 0.11 -0.55 8.47 8.30 1wg1A12 GLN 147 HA 0.17 0.06 0.51 -0.75 4.36 4.35 1wg1A12 GLN 147 HB2 0.06 0.03 0.22 -0.04 2.15 2.41 1wg1A12 GLN 147 HB3 0.09 0.02 0.01 -0.04 2.02 2.10 1wg1A12 GLN 147 HG2 -0.00 -0.03 0.08 -0.04 2.40 2.40 1wg1A12 GLN 147 HG3 0.03 -0.01 0.08 -0.04 2.39 2.45 1wg1A12 GLN 147 HE21 0.06 -0.01 0.02 -0.04 6.97 7.00 1wg1A12 GLN 147 HE22 0.10 -0.01 0.01 -0.04 7.69 7.74 1wg1A12 MET 148 H 0.13 0.58 -0.07 -0.55 8.47 8.56 1wg1A12 MET 148 HA 0.15 -0.01 0.30 -0.75 4.52 4.20 1wg1A12 MET 148 HB2 0.31 -0.01 -0.16 -0.04 2.15 2.25 1wg1A12 MET 148 HB3 0.35 -0.02 -0.09 -0.04 2.03 2.22 1wg1A12 MET 148 HG2 0.12 -0.00 -0.00 -0.04 2.63 2.70 1wg1A12 MET 148 HG3 0.17 -0.12 -0.23 -0.04 2.56 2.34 1wg1A12 MET 148 HE3 0.08 0.01 0.00 -0.04 2.10 2.16 1wg1A12 PHE 149 H 0.37 0.31 -0.52 -0.55 8.34 7.94 1wg1A12 PHE 149 HA 0.03 0.08 0.71 -0.75 4.62 4.68 1wg1A12 PHE 149 HB2 -0.01 0.31 0.14 -0.04 3.15 3.54 1wg1A12 PHE 149 HB3 -0.02 -0.12 -0.02 -0.04 3.06 2.86 1wg1A12 PHE 149 HD2 -0.04 -0.10 -0.20 -0.04 7.28 6.90 1wg1A12 PHE 149 HE2 0.08 0.01 -0.14 -0.04 7.38 7.29 1wg1A12 PHE 149 HZ 0.12 -0.03 0.04 -0.04 7.32 7.42 1wg1A12 HIS 150 H 0.27 0.33 -0.04 -0.55 8.41 8.43 1wg1A12 HIS 150 HA 0.09 -0.20 0.53 -0.75 4.63 4.29 1wg1A12 HIS 150 HB2 0.05 0.12 0.15 -0.04 3.26 3.55 1wg1A12 HIS 150 HB3 0.07 0.08 0.25 -0.04 3.20 3.55 1wg1A12 HIS 150 HD2 0.04 -0.20 0.27 -0.04 6.97 7.04 1wg1A12 HIS 150 HE1 0.02 -0.05 -0.01 -0.04 7.75 7.67 1wg1A12 GLN 151 H -0.02 0.30 0.30 -0.55 8.47 8.51 1wg1A12 GLN 151 HA -0.10 -0.04 0.26 -0.75 4.36 3.72 1wg1A12 GLN 151 HB2 -0.30 0.23 -0.24 -0.04 2.15 1.80 1wg1A12 GLN 151 HB3 -0.13 -0.07 0.25 -0.04 2.02 2.02 1wg1A12 GLN 151 HG2 -0.20 -0.01 0.04 -0.04 2.40 2.18 1wg1A12 GLN 151 HG3 -0.86 -0.05 -0.07 -0.04 2.39 1.38 1wg1A12 GLN 151 HE21 -0.33 0.02 -0.06 -0.04 6.97 6.56 1wg1A12 GLN 151 HE22 -0.05 -0.05 -0.01 -0.04 7.69 7.54 1wg1A12 TYR 152 H 0.16 0.18 0.07 -0.55 8.29 8.15 1wg1A12 TYR 152 HA -0.02 0.13 0.73 -0.75 4.56 4.64 1wg1A12 TYR 152 HB2 -0.04 0.19 0.13 -0.04 3.06 3.30 1wg1A12 TYR 152 HB3 0.05 -0.10 0.10 -0.04 2.98 2.99 1wg1A12 TYR 152 HD2 0.03 -0.03 -0.07 -0.04 7.15 7.05 1wg1A12 TYR 152 HE2 0.12 -0.10 0.05 -0.04 6.85 6.87 1wg1A12 SER 153 H -0.89 0.14 0.16 -0.55 8.46 7.32 1wg1A12 SER 153 HA -0.24 0.12 0.48 -0.75 4.49 4.10 1wg1A12 SER 153 HB2 -0.31 0.05 0.13 -0.04 3.95 3.78 1wg1A12 SER 153 HB3 -0.55 -0.02 0.17 -0.04 3.93 3.48 1wg1A12 PHE 154 H -0.03 0.52 0.19 -0.55 8.34 8.47 1wg1A12 PHE 154 HA -0.06 0.04 0.70 -0.75 4.62 4.55 1wg1A12 PHE 154 HB2 0.12 0.09 -0.32 -0.04 3.15 2.99 1wg1A12 PHE 154 HB3 0.03 0.03 0.08 -0.04 3.06 3.16 1wg1A12 PHE 154 HD2 0.19 0.06 -0.11 -0.04 7.28 7.38 1wg1A12 PHE 154 HE2 0.08 -0.03 -0.08 -0.04 7.38 7.31 1wg1A12 PHE 154 HZ 0.06 -0.09 -0.07 -0.04 7.32 7.17 1wg1A12 ARG 155 H -0.29 0.20 0.10 -0.55 8.46 7.92 1wg1A12 ARG 155 HA -0.11 0.05 0.34 -0.75 4.34 3.87 1wg1A12 ARG 155 HB2 0.11 0.16 0.06 -0.04 1.90 2.19 1wg1A12 ARG 155 HB3 -0.01 -0.01 0.21 -0.04 1.80 1.95 1wg1A12 ARG 155 HG2 -0.51 -0.05 -0.17 -0.04 1.67 0.89 1wg1A12 ARG 155 HG3 0.09 -0.04 -0.08 -0.04 1.67 1.60 1wg1A12 ARG 155 HD2 -0.08 0.01 0.05 -0.04 3.22 3.16 1wg1A12 ARG 155 HD3 -0.24 0.03 0.04 -0.04 3.22 3.00 1wg1A12 GLY 156 H -0.06 0.03 -0.35 -0.55 8.43 7.49 1wg1A12 GLY 156 HA2 -0.04 -0.01 0.27 -0.51 4.01 3.73 1wg1A12 GLY 156 HA3 -0.02 0.11 0.50 -0.51 4.01 4.10 1wg1A12 LYS 157 H 0.05 0.42 -0.70 -0.55 8.42 7.63 1wg1A12 LYS 157 HA 0.02 0.10 0.71 -0.75 4.32 4.40 1wg1A12 LYS 157 HB2 0.11 0.10 0.02 -0.04 1.87 2.07 1wg1A12 LYS 157 HB3 0.05 0.02 -0.02 -0.04 1.79 1.80 1wg1A12 LYS 157 HG2 0.04 0.04 -0.12 -0.04 1.46 1.38 1wg1A12 LYS 157 HG3 0.06 -0.07 -0.11 -0.04 1.46 1.30 1wg1A12 LYS 157 HD2 0.03 0.02 -0.06 -0.04 1.69 1.63 1wg1A12 LYS 157 HD3 0.02 0.02 -0.07 -0.04 1.68 1.60 1wg1A12 LYS 157 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1wg1A12 LYS 157 HE3 0.02 0.02 -0.07 -0.04 2.99 2.92 1wg1A12 ASP 158 H 0.02 0.12 0.08 -0.55 8.40 8.07 1wg1A12 ASP 158 HA 0.01 0.47 0.84 -0.75 4.63 5.20 1wg1A12 ASP 158 HB2 -0.01 -0.06 0.16 -0.04 2.71 2.76 1wg1A12 ASP 158 HB3 -0.04 -0.03 0.08 -0.04 2.70 2.68 1wg1A12 LEU 159 H 0.10 0.37 0.06 -0.55 8.37 8.36 1wg1A12 LEU 159 HA 0.01 0.20 0.39 -0.75 4.35 4.20 1wg1A12 LEU 159 HB2 0.17 -0.01 0.09 -0.04 1.64 1.84 1wg1A12 LEU 159 HB3 0.02 -0.02 -0.10 -0.04 1.64 1.49 1wg1A12 LEU 159 HG 0.04 0.06 -0.02 -0.04 1.64 1.67 1wg1A12 LEU 159 HD13 -0.25 -0.02 -0.10 -0.04 0.93 0.52 1wg1A12 LEU 159 HD23 -0.26 0.01 -0.12 -0.04 0.89 0.48 1wg1A12 ILE 160 H 0.04 0.67 0.33 -0.55 8.25 8.73 1wg1A12 ILE 160 HA 0.25 0.03 0.93 -0.75 4.18 4.64 1wg1A12 ILE 160 HB 0.05 -0.09 0.12 -0.04 1.89 1.93 1wg1A12 ILE 160 HG12 0.06 0.25 0.06 -0.04 1.49 1.82 1wg1A12 ILE 160 HG13 0.07 -0.08 0.01 -0.04 1.21 1.17 1wg1A12 ILE 160 HG23 0.10 -0.02 -0.12 -0.04 0.93 0.86 1wg1A12 ILE 160 HD13 0.16 -0.00 0.02 -0.04 0.88 1.02 1wg1A12 VAL 161 H 0.23 0.19 0.19 -0.55 8.24 8.30 1wg1A12 VAL 161 HA 0.00 0.32 0.96 -0.75 4.13 4.66 1wg1A12 VAL 161 HB 0.04 0.12 0.17 -0.04 2.12 2.41 1wg1A12 VAL 161 HG13 -0.09 -0.03 -0.10 -0.04 0.97 0.71 1wg1A12 VAL 161 HG23 0.11 0.01 -0.18 -0.04 0.95 0.85 1wg1A12 GLN 162 H -0.03 0.43 0.37 -0.55 8.47 8.70 1wg1A12 GLN 162 HA -0.08 0.19 0.91 -0.75 4.36 4.63 1wg1A12 GLN 162 HB2 -0.01 -0.03 0.04 -0.04 2.15 2.10 1wg1A12 GLN 162 HB3 -0.03 0.02 0.12 -0.04 2.02 2.08 1wg1A12 GLN 162 HG2 -0.03 -0.04 -0.61 -0.04 2.40 1.69 1wg1A12 GLN 162 HG3 -0.02 -0.02 -0.10 -0.04 2.39 2.22 1wg1A12 GLN 162 HE21 -0.21 -0.05 0.02 -0.04 6.97 6.69 1wg1A12 GLN 162 HE22 -0.19 0.48 0.06 -0.04 7.69 8.00 1wg1A12 LEU 163 H -0.05 0.13 0.15 -0.55 8.37 8.05 1wg1A12 LEU 163 HA -0.04 0.18 0.72 -0.75 4.35 4.45 1wg1A12 LEU 163 HB2 -0.05 -0.03 0.03 -0.04 1.64 1.56 1wg1A12 LEU 163 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.58 1wg1A12 LEU 163 HG -0.03 0.24 -0.06 -0.04 1.64 1.75 1wg1A12 LEU 163 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 1wg1A12 LEU 163 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.77 1wg1A12 GLN 164 H -0.03 0.36 0.13 -0.55 8.47 8.39 1wg1A12 GLN 164 HA -0.00 0.13 0.62 -0.75 4.36 4.35 1wg1A12 GLN 164 HB2 -0.02 0.27 0.11 -0.04 2.15 2.46 1wg1A12 GLN 164 HB3 -0.02 -0.13 0.01 -0.04 2.02 1.84 1wg1A12 GLN 164 HG2 0.01 -0.04 -0.50 -0.04 2.40 1.83 1wg1A12 GLN 164 HG3 0.00 -0.13 -0.22 -0.04 2.39 2.00 1wg1A12 GLN 164 HE21 0.07 -0.00 -0.16 -0.04 6.97 6.83 1wg1A12 GLN 164 HE22 -0.01 -0.03 -0.11 -0.04 7.69 7.50 1wg1A12 PRO 165 HA -0.02 0.11 0.31 -0.51 4.44 4.33 1wg1A12 PRO 165 HB2 -0.02 0.01 0.04 -0.04 2.28 2.27 1wg1A12 PRO 165 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 1wg1A12 PRO 165 HG2 -0.03 0.01 -0.05 -0.04 2.03 1.92 1wg1A12 PRO 165 HG3 -0.02 0.03 0.03 -0.04 2.03 2.04 1wg1A12 PRO 165 HD2 -0.02 0.05 0.16 -0.04 3.68 3.83 1wg1A12 PRO 165 HD3 -0.01 0.21 0.18 -0.04 3.65 3.99 1wg1A12 THR 166 H -0.03 -0.04 -0.87 -0.55 8.28 6.80 1wg1A12 THR 166 HA -0.03 -0.04 0.31 -0.75 4.39 3.87 1wg1A12 THR 166 HB -0.03 0.11 0.05 -0.04 4.32 4.41 1wg1A12 THR 166 HG23 -0.03 -0.00 -0.24 -0.04 1.22 0.91 1wg1A12 ASP 167 H -0.02 0.03 0.19 -0.55 8.40 8.05 1wg1A12 ASP 167 HA -0.02 0.20 0.90 -0.75 4.63 4.96 1wg1A12 ASP 167 HB2 -0.01 -0.03 0.01 -0.04 2.71 2.63 1wg1A12 ASP 167 HB3 -0.02 0.08 0.01 -0.04 2.70 2.74 1wg1A12 ALA 168 H -0.02 0.16 0.17 -0.55 8.40 8.16 1wg1A12 ALA 168 HA -0.02 0.15 0.75 -0.75 4.34 4.47 1wg1A12 ALA 168 HB3 -0.01 0.01 0.03 -0.04 1.41 1.39 1wg1A12 LEU 169 H -0.02 0.17 0.11 -0.55 8.37 8.09 1wg1A12 LEU 169 HA -0.03 0.09 0.34 -0.75 4.35 4.00 1wg1A12 LEU 169 HB2 -0.02 -0.01 0.03 -0.04 1.64 1.60 1wg1A12 LEU 169 HB3 -0.02 0.03 0.06 -0.04 1.64 1.66 1wg1A12 LEU 169 HG -0.02 -0.04 0.07 -0.04 1.64 1.61 1wg1A12 LEU 169 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 1wg1A12 LEU 169 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.80 1wg1A12 LEU 170 H -0.02 -0.05 -0.40 -0.55 8.37 7.35 1wg1A12 LEU 170 HA -0.02 -0.02 0.33 -0.75 4.35 3.89 1wg1A12 LEU 170 HB2 -0.01 -0.05 0.07 -0.04 1.64 1.61 1wg1A12 LEU 170 HB3 -0.01 0.05 0.06 -0.04 1.64 1.69 1wg1A12 LEU 170 HG -0.01 -0.01 -0.02 -0.04 1.64 1.56 1wg1A12 LEU 170 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.87 1wg1A12 LEU 170 HD23 -0.01 -0.00 -0.21 -0.04 0.89 0.62 1wg1A12 CYS 171 H -0.02 0.11 0.15 -0.55 8.50 8.19 1wg1A12 CYS 171 HA -0.02 0.22 0.87 -0.75 4.58 4.89 1wg1A12 CYS 171 HB2 -0.02 -0.03 0.21 -0.04 2.97 3.09 1wg1A12 CYS 171 HB3 -0.02 -0.04 0.14 -0.04 2.97 3.00 1wg1A12 SER 172 H -0.02 0.35 -0.14 -0.55 8.46 8.11 1wg1A12 SER 172 HA -0.01 0.12 0.78 -0.75 4.49 4.62 1wg1A12 SER 172 HB2 -0.01 -0.01 -0.03 -0.04 3.95 3.86 1wg1A12 SER 172 HB3 -0.01 -0.00 -0.01 -0.04 3.93 3.86 1wg1A12 GLY 173 H -0.01 0.16 0.11 -0.55 8.43 8.15 1wg1A12 GLY 173 HA2 -0.01 -0.01 0.26 -0.51 4.01 3.74 1wg1A12 GLY 173 HA3 -0.01 0.28 0.88 -0.51 4.01 4.66 1wg1A12 PRO 174 HA -0.01 -0.02 0.44 -0.51 4.44 4.34 1wg1A12 PRO 174 HB2 -0.01 0.16 0.01 -0.04 2.28 2.40 1wg1A12 PRO 174 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 1wg1A12 PRO 174 HG2 -0.01 0.10 0.07 -0.04 2.03 2.15 1wg1A12 PRO 174 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1wg1A12 PRO 174 HD2 -0.01 0.18 0.17 -0.04 3.68 3.98 1wg1A12 PRO 174 HD3 -0.01 0.08 0.16 -0.04 3.65 3.83 1wg1A12 SER 175 H -0.01 0.16 0.20 -0.55 8.46 8.26 1wg1A12 SER 175 HA -0.02 0.07 0.22 -0.75 4.49 4.00 1wg1A12 SER 175 HB2 -0.02 0.05 0.13 -0.04 3.95 4.07 1wg1A12 SER 175 HB3 -0.01 -0.11 0.14 -0.04 3.93 3.90 1wg1A12 SER 176 H -0.01 0.02 -0.15 -0.55 8.46 7.77 1wg1A12 SER 176 HA -0.01 -0.01 0.39 -0.75 4.49 4.10 1wg1A12 SER 176 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.95 1wg1A12 SER 176 HB3 -0.01 0.01 0.09 -0.04 3.93 3.98 1wg1A12 GLY 177 H -0.01 0.11 0.18 -0.55 8.43 8.15 1wg1A12 GLY 177 HA2 -0.01 0.01 0.21 -0.51 4.01 3.71 1wg1A12 GLY 177 HA3 -0.01 0.02 0.19 -0.51 4.01 3.69