============================================================================= 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 10.232 3.408 -8.815 -99.200 -91.000 TYR 29 0.840 -0.377 7.248 -10.690 -99.200 -91.000 TYR 33 0.840 12.599 8.585 1.197 -99.200 -91.000 TYR 35 0.840 11.167 4.111 6.054 -99.200 -91.000 PHE 44 1.000 4.525 5.563 6.034 -99.200 -91.000 PHE 60 1.000 -2.261 0.884 -9.611 -99.200 -91.000 HIS 61 0.900 -9.135 2.215 -1.447 -99.200 -91.000 TYR 63 0.840 -3.559 -5.044 -8.153 -99.200 -91.000 PHE 65 1.000 1.764 -6.863 -4.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wg1A6 GLY 90 HA2 0.00 -0.00 0.13 -0.51 4.01 3.62 1wg1A6 GLY 90 HA3 0.00 -0.03 0.19 -0.51 4.01 3.66 1wg1A6 SER 91 H -0.00 0.20 0.05 -0.55 8.46 8.16 1wg1A6 SER 91 HA 0.00 0.06 0.83 -0.75 4.49 4.62 1wg1A6 SER 91 HB2 -0.00 0.05 0.14 -0.04 3.95 4.09 1wg1A6 SER 91 HB3 -0.00 0.01 -0.05 -0.04 3.93 3.85 1wg1A6 SER 92 H 0.00 0.13 0.13 -0.55 8.46 8.18 1wg1A6 SER 92 HA 0.00 0.11 0.34 -0.75 4.49 4.19 1wg1A6 SER 92 HB2 0.01 0.07 0.14 -0.04 3.95 4.12 1wg1A6 SER 92 HB3 0.01 -0.26 0.16 -0.04 3.93 3.80 1wg1A6 GLY 93 H 0.00 -0.12 -0.21 -0.55 8.43 7.56 1wg1A6 GLY 93 HA2 -0.00 0.30 0.69 -0.51 4.01 4.48 1wg1A6 GLY 93 HA3 -0.00 -0.07 0.33 -0.51 4.01 3.75 1wg1A6 SER 94 H -0.00 0.15 0.12 -0.55 8.46 8.18 1wg1A6 SER 94 HA -0.01 0.10 0.64 -0.75 4.49 4.47 1wg1A6 SER 94 HB2 -0.01 -0.03 -0.07 -0.04 3.95 3.79 1wg1A6 SER 94 HB3 -0.01 0.10 -0.06 -0.04 3.93 3.92 1wg1A6 SER 95 H -0.01 0.18 0.08 -0.55 8.46 8.18 1wg1A6 SER 95 HA -0.01 0.17 0.89 -0.75 4.49 4.80 1wg1A6 SER 95 HB2 0.00 -0.11 -0.16 -0.04 3.95 3.64 1wg1A6 SER 95 HB3 0.01 -0.17 -0.68 -0.04 3.93 3.05 1wg1A6 GLY 96 H -0.01 0.01 0.14 -0.55 8.43 8.02 1wg1A6 GLY 96 HA2 0.01 0.12 0.58 -0.51 4.01 4.22 1wg1A6 GLY 96 HA3 0.01 0.21 0.84 -0.51 4.01 4.55 1wg1A6 ILE 97 H 0.03 0.44 0.29 -0.55 8.25 8.46 1wg1A6 ILE 97 HA 0.00 0.24 0.81 -0.75 4.18 4.48 1wg1A6 ILE 97 HB -0.02 0.09 0.01 -0.04 1.89 1.92 1wg1A6 ILE 97 HG12 -0.04 0.02 0.01 -0.04 1.49 1.44 1wg1A6 ILE 97 HG13 -0.02 -0.11 -0.03 -0.04 1.21 1.00 1wg1A6 ILE 97 HG23 -0.06 -0.02 -0.31 -0.04 0.93 0.49 1wg1A6 ILE 97 HD13 -0.09 0.00 -0.15 -0.04 0.88 0.60 1wg1A6 LEU 98 H 0.02 0.75 0.19 -0.55 8.37 8.78 1wg1A6 LEU 98 HA 0.06 0.13 0.92 -0.75 4.35 4.71 1wg1A6 LEU 98 HB2 0.04 -0.04 0.08 -0.04 1.64 1.67 1wg1A6 LEU 98 HB3 0.05 -0.01 -0.05 -0.04 1.64 1.59 1wg1A6 LEU 98 HG 0.07 0.13 -0.46 -0.04 1.64 1.34 1wg1A6 LEU 98 HD13 0.08 0.02 -0.04 -0.04 0.93 0.96 1wg1A6 LEU 98 HD23 0.32 -0.01 -0.21 -0.04 0.89 0.96 1wg1A6 VAL 99 H -0.12 0.57 0.25 -0.55 8.24 8.39 1wg1A6 VAL 99 HA -0.04 0.24 0.85 -0.75 4.13 4.42 1wg1A6 VAL 99 HB -0.12 0.02 0.31 -0.04 2.12 2.28 1wg1A6 VAL 99 HG13 -0.11 -0.00 -0.12 -0.04 0.97 0.70 1wg1A6 VAL 99 HG23 -0.08 0.01 -0.13 -0.04 0.95 0.70 1wg1A6 LYS 100 H -0.02 0.62 0.15 -0.55 8.42 8.62 1wg1A6 LYS 100 HA -0.05 0.26 0.94 -0.75 4.32 4.71 1wg1A6 LYS 100 HB2 0.01 0.08 0.14 -0.04 1.87 2.06 1wg1A6 LYS 100 HB3 -0.00 -0.02 0.16 -0.04 1.79 1.89 1wg1A6 LYS 100 HG2 -0.03 -0.03 -0.08 -0.04 1.46 1.28 1wg1A6 LYS 100 HG3 -0.00 0.03 -0.09 -0.04 1.46 1.35 1wg1A6 LYS 100 HD2 0.02 0.02 -0.00 -0.04 1.69 1.69 1wg1A6 LYS 100 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 1wg1A6 LYS 100 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.90 1wg1A6 LYS 100 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 1wg1A6 ASN 101 H -0.01 0.26 0.28 -0.55 8.53 8.52 1wg1A6 ASN 101 HA 0.00 0.05 0.35 -0.75 4.76 4.41 1wg1A6 ASN 101 HB2 0.01 -0.05 -0.31 -0.04 2.88 2.48 1wg1A6 ASN 101 HB3 0.01 0.01 0.21 -0.04 2.79 2.98 1wg1A6 ASN 101 HD21 0.01 0.41 -0.28 -0.04 7.03 7.13 1wg1A6 ASN 101 HD22 0.00 -0.10 -0.00 -0.04 7.74 7.60 1wg1A6 LEU 102 H -0.02 0.32 0.09 -0.55 8.37 8.21 1wg1A6 LEU 102 HA 0.01 0.10 0.49 -0.75 4.35 4.20 1wg1A6 LEU 102 HB2 -0.02 -0.05 -0.05 -0.04 1.64 1.48 1wg1A6 LEU 102 HB3 -0.00 -0.07 -0.09 -0.04 1.64 1.44 1wg1A6 LEU 102 HG -0.07 0.17 -0.30 -0.04 1.64 1.40 1wg1A6 LEU 102 HD13 -0.08 -0.07 -0.27 -0.04 0.93 0.47 1wg1A6 LEU 102 HD23 -0.10 -0.02 -0.12 -0.04 0.89 0.60 1wg1A6 PRO 103 HA 0.04 0.18 0.37 -0.51 4.44 4.52 1wg1A6 PRO 103 HB2 0.05 -0.28 0.15 -0.04 2.28 2.16 1wg1A6 PRO 103 HB3 0.08 0.17 0.11 -0.04 2.02 2.34 1wg1A6 PRO 103 HG2 0.13 -0.12 -0.13 -0.04 2.03 1.87 1wg1A6 PRO 103 HG3 0.31 0.10 -0.03 -0.04 2.03 2.37 1wg1A6 PRO 103 HD2 0.08 0.00 0.12 -0.04 3.68 3.84 1wg1A6 PRO 103 HD3 0.21 0.27 0.16 -0.04 3.65 4.25 1wg1A6 GLN 104 H 0.02 0.14 0.16 -0.55 8.47 8.25 1wg1A6 GLN 104 HA 0.02 0.26 0.76 -0.75 4.36 4.65 1wg1A6 GLN 104 HB2 0.01 -0.02 0.08 -0.04 2.15 2.18 1wg1A6 GLN 104 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 1wg1A6 GLN 104 HG2 0.01 0.01 0.02 -0.04 2.40 2.40 1wg1A6 GLN 104 HG3 0.01 0.10 -0.03 -0.04 2.39 2.43 1wg1A6 GLN 104 HE21 0.01 0.06 -0.05 -0.04 6.97 6.95 1wg1A6 GLN 104 HE22 0.01 0.03 -0.02 -0.04 7.69 7.66 1wg1A6 ASP 105 H 0.03 0.01 -0.07 -0.55 8.40 7.82 1wg1A6 ASP 105 HA 0.02 0.28 0.85 -0.75 4.63 5.02 1wg1A6 ASP 105 HB2 0.01 -0.04 0.07 -0.04 2.71 2.71 1wg1A6 ASP 105 HB3 0.02 0.01 0.17 -0.04 2.70 2.86 1wg1A6 SER 106 H 0.04 0.16 -0.51 -0.55 8.46 7.60 1wg1A6 SER 106 HA 0.10 0.08 0.44 -0.75 4.49 4.35 1wg1A6 SER 106 HB2 0.05 0.06 -0.10 -0.04 3.95 3.92 1wg1A6 SER 106 HB3 0.01 -0.02 -0.20 -0.04 3.93 3.69 1wg1A6 ASN 107 H 0.04 0.22 0.17 -0.55 8.53 8.42 1wg1A6 ASN 107 HA -0.00 0.14 0.49 -0.75 4.76 4.64 1wg1A6 ASN 107 HB2 0.02 -0.10 -0.07 -0.04 2.88 2.69 1wg1A6 ASN 107 HB3 -0.00 -0.05 0.12 -0.04 2.79 2.82 1wg1A6 ASN 107 HD21 0.04 -0.14 -0.15 -0.04 7.03 6.73 1wg1A6 ASN 107 HD22 0.02 0.14 -0.22 -0.04 7.74 7.64 1wg1A6 CYS 108 H -0.01 0.25 0.13 -0.55 8.50 8.32 1wg1A6 CYS 108 HA 0.00 0.08 0.40 -0.75 4.58 4.31 1wg1A6 CYS 108 HB2 -0.03 0.02 0.15 -0.04 2.97 3.07 1wg1A6 CYS 108 HB3 0.01 0.09 -0.05 -0.04 2.97 2.98 1wg1A6 GLN 109 H -0.00 0.10 -0.11 -0.55 8.47 7.92 1wg1A6 GLN 109 HA -0.01 0.11 0.30 -0.75 4.36 4.01 1wg1A6 GLN 109 HB2 0.00 -0.06 0.03 -0.04 2.15 2.08 1wg1A6 GLN 109 HB3 0.00 0.09 -0.08 -0.04 2.02 1.99 1wg1A6 GLN 109 HG2 -0.02 0.06 0.01 -0.04 2.40 2.40 1wg1A6 GLN 109 HG3 -0.04 0.05 0.03 -0.04 2.39 2.39 1wg1A6 GLN 109 HE21 -0.06 0.06 -0.03 -0.04 6.97 6.90 1wg1A6 GLN 109 HE22 -0.05 0.02 -0.01 -0.04 7.69 7.61 1wg1A6 GLU 110 H 0.03 0.04 -0.64 -0.55 8.60 7.49 1wg1A6 GLU 110 HA 0.07 0.14 0.50 -0.75 4.29 4.24 1wg1A6 GLU 110 HB2 0.09 -0.04 0.05 -0.04 2.09 2.15 1wg1A6 GLU 110 HB3 0.08 0.02 0.08 -0.04 1.99 2.13 1wg1A6 GLU 110 HG2 0.32 0.01 -0.01 -0.04 2.34 2.61 1wg1A6 GLU 110 HG3 0.37 0.03 -0.08 -0.04 2.34 2.62 1wg1A6 VAL 111 H -0.01 0.32 0.03 -0.55 8.24 8.04 1wg1A6 VAL 111 HA -0.14 0.06 0.34 -0.75 4.13 3.64 1wg1A6 VAL 111 HB -0.03 -0.03 0.12 -0.04 2.12 2.14 1wg1A6 VAL 111 HG13 -0.11 0.00 -0.18 -0.04 0.97 0.64 1wg1A6 VAL 111 HG23 -0.12 0.03 -0.03 -0.04 0.95 0.79 1wg1A6 HIS 112 H 0.08 0.63 -0.10 -0.55 8.41 8.47 1wg1A6 HIS 112 HA -0.02 0.00 0.19 -0.75 4.63 4.05 1wg1A6 HIS 112 HB2 -0.02 0.05 -0.01 -0.04 3.26 3.23 1wg1A6 HIS 112 HB3 -0.01 0.06 -0.06 -0.04 3.20 3.14 1wg1A6 HIS 112 HD2 -0.00 0.04 -0.29 -0.04 6.97 6.67 1wg1A6 HIS 112 HE1 -0.01 0.05 -0.02 -0.04 7.75 7.72 1wg1A6 ASP 113 H 0.10 0.25 -0.46 -0.55 8.40 7.74 1wg1A6 ASP 113 HA 0.09 0.01 0.34 -0.75 4.63 4.32 1wg1A6 ASP 113 HB2 0.05 0.01 0.12 -0.04 2.71 2.86 1wg1A6 ASP 113 HB3 0.05 0.14 0.14 -0.04 2.70 2.99 1wg1A6 LEU 114 H -0.02 0.40 -0.11 -0.55 8.37 8.09 1wg1A6 LEU 114 HA -0.10 -0.01 0.39 -0.75 4.35 3.87 1wg1A6 LEU 114 HB2 -0.14 -0.05 0.10 -0.04 1.64 1.52 1wg1A6 LEU 114 HB3 -0.24 0.13 0.18 -0.04 1.64 1.67 1wg1A6 LEU 114 HG -1.06 0.01 -0.23 -0.04 1.64 0.31 1wg1A6 LEU 114 HD13 -0.39 -0.01 0.02 -0.04 0.93 0.51 1wg1A6 LEU 114 HD23 -0.39 -0.02 -0.05 -0.04 0.89 0.39 1wg1A6 LEU 115 H -0.12 0.56 -0.29 -0.55 8.37 7.97 1wg1A6 LEU 115 HA 0.08 0.11 0.78 -0.75 4.35 4.57 1wg1A6 LEU 115 HB2 -0.10 0.05 0.01 -0.04 1.64 1.56 1wg1A6 LEU 115 HB3 0.09 -0.12 0.14 -0.04 1.64 1.71 1wg1A6 LEU 115 HG -0.28 0.01 -0.15 -0.04 1.64 1.17 1wg1A6 LEU 115 HD13 -0.13 -0.02 -0.13 -0.04 0.93 0.60 1wg1A6 LEU 115 HD23 -0.08 0.00 -0.03 -0.04 0.89 0.75 1wg1A6 LYS 116 H 0.03 0.49 -0.55 -0.55 8.42 7.83 1wg1A6 LYS 116 HA 0.05 0.09 0.42 -0.75 4.32 4.13 1wg1A6 LYS 116 HB2 0.05 -0.10 0.14 -0.04 1.87 1.91 1wg1A6 LYS 116 HB3 0.06 0.06 0.19 -0.04 1.79 2.06 1wg1A6 LYS 116 HG2 0.05 0.21 0.08 -0.04 1.46 1.76 1wg1A6 LYS 116 HG3 0.03 -0.08 -0.19 -0.04 1.46 1.18 1wg1A6 LYS 116 HD2 0.04 -0.02 0.05 -0.04 1.69 1.72 1wg1A6 LYS 116 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 1wg1A6 LYS 116 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 1wg1A6 LYS 116 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 1wg1A6 ASP 117 H 0.07 -0.01 -0.72 -0.55 8.40 7.19 1wg1A6 ASP 117 HA -0.10 0.15 0.69 -0.75 4.63 4.62 1wg1A6 ASP 117 HB2 -0.24 -0.01 0.02 -0.04 2.71 2.45 1wg1A6 ASP 117 HB3 -0.43 -0.04 -0.01 -0.04 2.70 2.19 1wg1A6 TYR 118 H 0.16 0.21 -0.12 -0.55 8.29 7.98 1wg1A6 TYR 118 HA 0.01 0.11 0.85 -0.75 4.56 4.77 1wg1A6 TYR 118 HB2 -0.01 0.08 -0.04 -0.04 3.06 3.04 1wg1A6 TYR 118 HB3 0.00 -0.13 0.05 -0.04 2.98 2.86 1wg1A6 TYR 118 HD2 0.04 -0.06 0.01 -0.04 7.15 7.10 1wg1A6 TYR 118 HE2 0.17 0.05 0.02 -0.04 6.85 7.06 1wg1A6 ASP 119 H 0.11 0.00 0.15 -0.55 8.40 8.11 1wg1A6 ASP 119 HA 0.02 0.18 0.54 -0.75 4.63 4.62 1wg1A6 ASP 119 HB2 0.04 0.02 0.12 -0.04 2.71 2.84 1wg1A6 ASP 119 HB3 0.04 -0.16 0.09 -0.04 2.70 2.63 1wg1A6 LEU 120 H -0.03 0.23 0.13 -0.55 8.37 8.15 1wg1A6 LEU 120 HA -0.02 0.17 0.83 -0.75 4.35 4.57 1wg1A6 LEU 120 HB2 -0.33 0.03 0.09 -0.04 1.64 1.39 1wg1A6 LEU 120 HB3 -0.10 -0.06 -0.16 -0.04 1.64 1.28 1wg1A6 LEU 120 HG -0.12 -0.03 -0.22 -0.04 1.64 1.23 1wg1A6 LEU 120 HD13 -0.29 -0.00 -0.12 -0.04 0.93 0.47 1wg1A6 LEU 120 HD23 -0.34 -0.03 -0.15 -0.04 0.89 0.33 1wg1A6 LYS 121 H 0.05 0.66 0.25 -0.55 8.42 8.82 1wg1A6 LYS 121 HA 0.06 0.13 0.69 -0.75 4.32 4.45 1wg1A6 LYS 121 HB2 0.08 0.06 0.06 -0.04 1.87 2.03 1wg1A6 LYS 121 HB3 0.09 -0.02 -0.02 -0.04 1.79 1.79 1wg1A6 LYS 121 HG2 0.05 -0.03 -0.20 -0.04 1.46 1.23 1wg1A6 LYS 121 HG3 0.04 0.03 -0.36 -0.04 1.46 1.13 1wg1A6 LYS 121 HD2 0.03 -0.04 -0.06 -0.04 1.69 1.58 1wg1A6 LYS 121 HD3 0.04 0.03 -0.06 -0.04 1.68 1.65 1wg1A6 LYS 121 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 1wg1A6 LYS 121 HE3 0.05 0.00 -0.02 -0.04 2.99 2.99 1wg1A6 TYR 122 H 0.14 0.24 0.20 -0.55 8.29 8.32 1wg1A6 TYR 122 HA 0.05 0.14 0.67 -0.75 4.56 4.66 1wg1A6 TYR 122 HB2 0.04 0.07 -0.24 -0.04 3.06 2.89 1wg1A6 TYR 122 HB3 0.06 -0.04 0.02 -0.04 2.98 2.97 1wg1A6 TYR 122 HD2 0.09 0.00 -0.26 -0.04 7.15 6.94 1wg1A6 TYR 122 HE2 0.15 -0.01 -0.09 -0.04 6.85 6.85 1wg1A6 CYS 123 H -0.18 0.24 0.12 -0.55 8.50 8.13 1wg1A6 CYS 123 HA 0.21 0.39 1.05 -0.75 4.58 5.48 1wg1A6 CYS 123 HB2 0.05 -0.02 -0.06 -0.04 2.97 2.89 1wg1A6 CYS 123 HB3 0.04 0.02 -0.16 -0.04 2.97 2.83 1wg1A6 TYR 124 H 0.34 0.53 0.17 -0.55 8.29 8.77 1wg1A6 TYR 124 HA 0.17 0.17 1.00 -0.75 4.56 5.14 1wg1A6 TYR 124 HB2 0.38 0.03 -0.07 -0.04 3.06 3.36 1wg1A6 TYR 124 HB3 0.41 -0.04 0.20 -0.04 2.98 3.50 1wg1A6 TYR 124 HD2 0.19 -0.02 -0.37 -0.04 7.15 6.90 1wg1A6 TYR 124 HE2 0.10 -0.00 -0.04 -0.04 6.85 6.86 1wg1A6 VAL 125 H -0.01 0.18 0.08 -0.55 8.24 7.94 1wg1A6 VAL 125 HA 0.02 0.10 0.68 -0.75 4.13 4.17 1wg1A6 VAL 125 HB -0.02 0.01 0.04 -0.04 2.12 2.11 1wg1A6 VAL 125 HG13 -0.01 0.03 -0.36 -0.04 0.97 0.60 1wg1A6 VAL 125 HG23 -0.01 -0.01 -0.27 -0.04 0.95 0.61 1wg1A6 ASP 126 H -0.02 0.38 -0.05 -0.55 8.40 8.16 1wg1A6 ASP 126 HA 0.14 0.18 0.99 -0.75 4.63 5.18 1wg1A6 ASP 126 HB2 0.07 0.17 0.06 -0.04 2.71 2.97 1wg1A6 ASP 126 HB3 -0.01 -0.15 0.27 -0.04 2.70 2.77 1wg1A6 ARG 127 H 0.04 0.29 0.01 -0.55 8.46 8.25 1wg1A6 ARG 127 HA 0.01 0.13 0.38 -0.75 4.34 4.11 1wg1A6 ARG 127 HB2 0.02 -0.03 0.10 -0.04 1.90 1.95 1wg1A6 ARG 127 HB3 0.02 0.10 0.02 -0.04 1.80 1.89 1wg1A6 ARG 127 HG2 0.01 0.11 0.00 -0.04 1.67 1.76 1wg1A6 ARG 127 HG3 0.01 -0.00 -0.06 -0.04 1.67 1.58 1wg1A6 ARG 127 HD2 0.01 0.21 -0.08 -0.04 3.22 3.31 1wg1A6 ARG 127 HD3 0.01 -0.19 -0.20 -0.04 3.22 2.80 1wg1A6 ASN 128 H 0.04 0.01 -0.25 -0.55 8.53 7.79 1wg1A6 ASN 128 HA 0.02 0.12 0.39 -0.75 4.76 4.54 1wg1A6 ASN 128 HB2 0.05 -0.09 0.09 -0.04 2.88 2.88 1wg1A6 ASN 128 HB3 0.03 0.08 -0.04 -0.04 2.79 2.82 1wg1A6 ASN 128 HD21 0.02 0.05 0.06 -0.04 7.03 7.12 1wg1A6 ASN 128 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 1wg1A6 LYS 129 H 0.02 0.04 -0.18 -0.55 8.42 7.74 1wg1A6 LYS 129 HA 0.01 0.24 0.81 -0.75 4.32 4.63 1wg1A6 LYS 129 HB2 0.02 -0.06 0.04 -0.04 1.87 1.83 1wg1A6 LYS 129 HB3 0.01 0.02 0.08 -0.04 1.79 1.85 1wg1A6 LYS 129 HG2 0.02 0.08 -0.00 -0.04 1.46 1.51 1wg1A6 LYS 129 HG3 0.02 -0.06 -0.12 -0.04 1.46 1.26 1wg1A6 LYS 129 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.64 1wg1A6 LYS 129 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 1wg1A6 LYS 129 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1wg1A6 LYS 129 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 1wg1A6 ARG 130 H -0.00 0.06 -0.39 -0.55 8.46 7.57 1wg1A6 ARG 130 HA -0.02 -0.02 0.29 -0.75 4.34 3.84 1wg1A6 ARG 130 HB2 -0.01 0.09 0.05 -0.04 1.90 1.99 1wg1A6 ARG 130 HB3 -0.01 -0.07 0.29 -0.04 1.80 1.97 1wg1A6 ARG 130 HG2 0.01 0.09 0.01 -0.04 1.67 1.73 1wg1A6 ARG 130 HG3 0.00 0.01 -0.27 -0.04 1.67 1.37 1wg1A6 ARG 130 HD2 0.01 0.13 0.04 -0.04 3.22 3.36 1wg1A6 ARG 130 HD3 0.01 -0.07 -0.05 -0.04 3.22 3.07 1wg1A6 THR 131 H -0.08 0.36 0.01 -0.55 8.28 8.02 1wg1A6 THR 131 HA -0.16 0.46 0.93 -0.75 4.39 4.87 1wg1A6 THR 131 HB -0.20 -0.09 -0.01 -0.04 4.32 3.97 1wg1A6 THR 131 HG23 -0.38 -0.01 -0.26 -0.04 1.22 0.53 1wg1A6 ALA 132 H -0.23 0.66 0.25 -0.55 8.40 8.54 1wg1A6 ALA 132 HA -0.26 0.38 1.17 -0.75 4.34 4.88 1wg1A6 ALA 132 HB3 -0.08 -0.03 -0.09 -0.04 1.41 1.17 1wg1A6 PHE 133 H -0.07 0.60 0.27 -0.55 8.34 8.58 1wg1A6 PHE 133 HA 0.01 0.28 0.97 -0.75 4.62 5.13 1wg1A6 PHE 133 HB2 0.06 -0.07 0.19 -0.04 3.15 3.29 1wg1A6 PHE 133 HB3 0.00 0.04 0.02 -0.04 3.06 3.08 1wg1A6 PHE 133 HD2 -0.03 0.02 -0.01 -0.04 7.28 7.22 1wg1A6 PHE 133 HE2 -0.10 0.00 -0.07 -0.04 7.38 7.17 1wg1A6 PHE 133 HZ -0.06 0.00 -0.07 -0.04 7.32 7.16 1wg1A6 VAL 134 H 0.09 0.58 0.26 -0.55 8.24 8.62 1wg1A6 VAL 134 HA 0.09 0.19 0.99 -0.75 4.13 4.65 1wg1A6 VAL 134 HB -0.02 0.01 0.09 -0.04 2.12 2.16 1wg1A6 VAL 134 HG13 -0.04 0.00 -0.20 -0.04 0.97 0.69 1wg1A6 VAL 134 HG23 -0.03 -0.02 -0.24 -0.04 0.95 0.61 1wg1A6 THR 135 H 0.11 0.68 0.32 -0.55 8.28 8.85 1wg1A6 THR 135 HA 0.04 0.01 0.85 -0.75 4.39 4.54 1wg1A6 THR 135 HB 0.11 -0.13 0.26 -0.04 4.32 4.53 1wg1A6 THR 135 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 1wg1A6 LEU 136 H 0.01 0.00 0.17 -0.55 8.37 8.01 1wg1A6 LEU 136 HA 0.02 0.44 0.75 -0.75 4.35 4.82 1wg1A6 LEU 136 HB2 0.01 -0.01 0.03 -0.04 1.64 1.63 1wg1A6 LEU 136 HB3 0.04 -0.10 0.17 -0.04 1.64 1.71 1wg1A6 LEU 136 HG -0.03 -0.01 -0.04 -0.04 1.64 1.51 1wg1A6 LEU 136 HD13 -0.12 0.01 -0.12 -0.04 0.93 0.65 1wg1A6 LEU 136 HD23 -0.04 0.02 -0.21 -0.04 0.89 0.62 1wg1A6 LEU 137 H 0.05 0.13 0.19 -0.55 8.37 8.18 1wg1A6 LEU 137 HA 0.03 0.17 0.54 -0.75 4.35 4.34 1wg1A6 LEU 137 HB2 0.04 0.04 0.11 -0.04 1.64 1.79 1wg1A6 LEU 137 HB3 0.04 -0.16 0.21 -0.04 1.64 1.70 1wg1A6 LEU 137 HG 0.02 -0.00 -0.12 -0.04 1.64 1.50 1wg1A6 LEU 137 HD13 0.03 0.02 -0.02 -0.04 0.93 0.91 1wg1A6 LEU 137 HD23 0.02 0.00 0.00 -0.04 0.89 0.88 1wg1A6 ASN 138 H 0.04 0.05 0.14 -0.55 8.53 8.21 1wg1A6 ASN 138 HA 0.02 0.29 0.85 -0.75 4.76 5.17 1wg1A6 ASN 138 HB2 0.04 0.02 0.11 -0.04 2.88 3.01 1wg1A6 ASN 138 HB3 0.02 -0.17 0.07 -0.04 2.79 2.67 1wg1A6 ASN 138 HD21 0.03 -0.03 0.01 -0.04 7.03 6.99 1wg1A6 ASN 138 HD22 0.02 0.10 -0.01 -0.04 7.74 7.81 1wg1A6 GLY 139 H 0.01 0.17 0.08 -0.55 8.43 8.14 1wg1A6 GLY 139 HA2 0.00 0.16 0.23 -0.51 4.01 3.90 1wg1A6 GLY 139 HA3 0.00 -0.01 0.09 -0.51 4.01 3.58 1wg1A6 GLU 140 H 0.02 0.06 -0.04 -0.55 8.60 8.10 1wg1A6 GLU 140 HA 0.01 0.14 0.36 -0.75 4.29 4.05 1wg1A6 GLU 140 HB2 0.02 0.03 0.09 -0.04 2.09 2.18 1wg1A6 GLU 140 HB3 0.03 -0.03 0.02 -0.04 1.99 1.97 1wg1A6 GLU 140 HG2 0.02 0.05 -0.03 -0.04 2.34 2.34 1wg1A6 GLU 140 HG3 0.03 0.02 -0.18 -0.04 2.34 2.17 1wg1A6 GLN 141 H 0.05 0.01 -0.50 -0.55 8.47 7.48 1wg1A6 GLN 141 HA 0.17 0.12 0.34 -0.75 4.36 4.23 1wg1A6 GLN 141 HB2 0.09 0.10 0.09 -0.04 2.15 2.38 1wg1A6 GLN 141 HB3 0.26 0.04 -0.00 -0.04 2.02 2.27 1wg1A6 GLN 141 HG2 0.15 0.10 0.04 -0.04 2.40 2.64 1wg1A6 GLN 141 HG3 0.08 -0.07 0.05 -0.04 2.39 2.41 1wg1A6 GLN 141 HE21 0.07 -0.24 0.16 -0.04 6.97 6.92 1wg1A6 GLN 141 HE22 0.07 0.03 0.16 -0.04 7.69 7.91 1wg1A6 ALA 142 H 0.00 0.25 -0.30 -0.55 8.40 7.80 1wg1A6 ALA 142 HA -0.15 0.04 0.42 -0.75 4.34 3.89 1wg1A6 ALA 142 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 1wg1A6 GLN 143 H -0.01 0.45 0.00 -0.55 8.47 8.36 1wg1A6 GLN 143 HA -0.03 0.02 0.32 -0.75 4.36 3.92 1wg1A6 GLN 143 HB2 0.01 0.15 0.12 -0.04 2.15 2.39 1wg1A6 GLN 143 HB3 -0.00 0.00 0.03 -0.04 2.02 2.00 1wg1A6 GLN 143 HG2 -0.01 0.05 0.08 -0.04 2.40 2.48 1wg1A6 GLN 143 HG3 -0.00 -0.07 0.01 -0.04 2.39 2.29 1wg1A6 GLN 143 HE21 -0.02 0.02 0.03 -0.04 6.97 6.96 1wg1A6 GLN 143 HE22 -0.02 0.01 0.03 -0.04 7.69 7.67 1wg1A6 ASN 144 H 0.01 0.16 -0.96 -0.55 8.53 7.20 1wg1A6 ASN 144 HA 0.01 0.12 0.81 -0.75 4.76 4.95 1wg1A6 ASN 144 HB2 0.14 0.09 0.11 -0.04 2.88 3.17 1wg1A6 ASN 144 HB3 0.11 -0.01 -0.03 -0.04 2.79 2.81 1wg1A6 ASN 144 HD21 0.05 0.24 -0.02 -0.04 7.03 7.27 1wg1A6 ASN 144 HD22 0.03 -0.04 -0.06 -0.04 7.74 7.62 1wg1A6 ALA 145 H -0.10 0.59 0.23 -0.55 8.40 8.58 1wg1A6 ALA 145 HA -0.19 0.00 0.32 -0.75 4.34 3.72 1wg1A6 ALA 145 HB3 -0.87 0.04 0.05 -0.04 1.41 0.59 1wg1A6 ILE 146 H -0.07 0.42 -0.89 -0.55 8.25 7.16 1wg1A6 ILE 146 HA 0.00 0.08 0.42 -0.75 4.18 3.93 1wg1A6 ILE 146 HB -0.07 -0.00 -0.01 -0.04 1.89 1.77 1wg1A6 ILE 146 HG12 -0.06 0.00 -0.26 -0.04 1.49 1.13 1wg1A6 ILE 146 HG13 -0.07 0.03 -0.20 -0.04 1.21 0.92 1wg1A6 ILE 146 HG23 -0.16 -0.03 -0.27 -0.04 0.93 0.43 1wg1A6 ILE 146 HD13 -0.06 -0.02 -0.27 -0.04 0.88 0.49 1wg1A6 GLN 147 H -0.03 0.24 0.04 -0.55 8.47 8.17 1wg1A6 GLN 147 HA 0.07 0.04 0.38 -0.75 4.36 4.10 1wg1A6 GLN 147 HB2 -0.01 0.05 0.19 -0.04 2.15 2.34 1wg1A6 GLN 147 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 1wg1A6 GLN 147 HG2 -0.04 0.01 0.15 -0.04 2.40 2.48 1wg1A6 GLN 147 HG3 -0.01 -0.02 0.10 -0.04 2.39 2.42 1wg1A6 GLN 147 HE21 0.04 0.01 0.07 -0.04 6.97 7.05 1wg1A6 GLN 147 HE22 0.10 -0.00 0.05 -0.04 7.69 7.79 1wg1A6 MET 148 H -0.02 0.58 -0.50 -0.55 8.47 7.98 1wg1A6 MET 148 HA -0.13 0.02 0.44 -0.75 4.52 4.10 1wg1A6 MET 148 HB2 -0.07 0.09 -0.08 -0.04 2.15 2.05 1wg1A6 MET 148 HB3 -0.46 -0.03 -0.11 -0.04 2.03 1.39 1wg1A6 MET 148 HG2 -0.04 -0.03 -0.05 -0.04 2.63 2.47 1wg1A6 MET 148 HG3 0.04 -0.10 -0.17 -0.04 2.56 2.28 1wg1A6 MET 148 HE3 -0.14 -0.01 -0.05 -0.04 2.10 1.86 1wg1A6 PHE 149 H 0.07 0.35 -0.29 -0.55 8.34 7.91 1wg1A6 PHE 149 HA -0.00 0.15 0.80 -0.75 4.62 4.82 1wg1A6 PHE 149 HB2 -0.03 0.22 0.14 -0.04 3.15 3.44 1wg1A6 PHE 149 HB3 -0.00 -0.12 0.18 -0.04 3.06 3.08 1wg1A6 PHE 149 HD2 -0.19 0.04 0.02 -0.04 7.28 7.10 1wg1A6 PHE 149 HE2 -0.04 -0.07 0.00 -0.04 7.38 7.23 1wg1A6 PHE 149 HZ -0.02 0.00 0.05 -0.04 7.32 7.31 1wg1A6 HIS 150 H 0.16 0.20 -0.47 -0.55 8.41 7.76 1wg1A6 HIS 150 HA 0.07 -0.12 0.70 -0.75 4.63 4.53 1wg1A6 HIS 150 HB2 0.03 0.02 -0.22 -0.04 3.26 3.05 1wg1A6 HIS 150 HB3 0.03 0.04 0.13 -0.04 3.20 3.36 1wg1A6 HIS 150 HD2 0.02 -0.03 -0.01 -0.04 6.97 6.90 1wg1A6 HIS 150 HE1 0.02 -0.08 -0.04 -0.04 7.75 7.61 1wg1A6 GLN 151 H 0.06 0.14 0.43 -0.55 8.47 8.55 1wg1A6 GLN 151 HA -0.05 0.22 0.16 -0.75 4.36 3.94 1wg1A6 GLN 151 HB2 -0.17 0.23 0.15 -0.04 2.15 2.32 1wg1A6 GLN 151 HB3 -0.11 -0.08 0.16 -0.04 2.02 1.94 1wg1A6 GLN 151 HG2 -0.29 0.01 -0.00 -0.04 2.40 2.08 1wg1A6 GLN 151 HG3 -1.22 -0.11 -0.26 -0.04 2.39 0.76 1wg1A6 GLN 151 HE21 -0.39 0.11 -0.13 -0.04 6.97 6.51 1wg1A6 GLN 151 HE22 -0.10 -0.06 -0.03 -0.04 7.69 7.46 1wg1A6 TYR 152 H 0.20 0.28 -0.11 -0.55 8.29 8.11 1wg1A6 TYR 152 HA 0.07 0.12 0.51 -0.75 4.56 4.51 1wg1A6 TYR 152 HB2 0.22 0.06 -0.07 -0.04 3.06 3.22 1wg1A6 TYR 152 HB3 0.14 0.01 0.01 -0.04 2.98 3.10 1wg1A6 TYR 152 HD2 0.12 -0.02 -0.02 -0.04 7.15 7.18 1wg1A6 TYR 152 HE2 0.21 -0.08 0.02 -0.04 6.85 6.96 1wg1A6 SER 153 H -0.35 0.14 0.11 -0.55 8.46 7.82 1wg1A6 SER 153 HA -0.19 0.14 0.44 -0.75 4.49 4.12 1wg1A6 SER 153 HB2 -0.11 0.06 0.05 -0.04 3.95 3.92 1wg1A6 SER 153 HB3 -0.27 -0.01 0.17 -0.04 3.93 3.79 1wg1A6 PHE 154 H -0.07 0.80 0.21 -0.55 8.34 8.73 1wg1A6 PHE 154 HA -0.20 0.11 0.92 -0.75 4.62 4.69 1wg1A6 PHE 154 HB2 -0.10 0.05 -0.15 -0.04 3.15 2.90 1wg1A6 PHE 154 HB3 -0.06 0.04 0.18 -0.04 3.06 3.18 1wg1A6 PHE 154 HD2 0.06 0.06 -0.03 -0.04 7.28 7.33 1wg1A6 PHE 154 HE2 0.03 -0.03 -0.04 -0.04 7.38 7.30 1wg1A6 PHE 154 HZ 0.01 -0.05 -0.06 -0.04 7.32 7.18 1wg1A6 ARG 155 H -0.35 0.23 0.07 -0.55 8.46 7.86 1wg1A6 ARG 155 HA -0.20 0.05 0.33 -0.75 4.34 3.77 1wg1A6 ARG 155 HB2 -0.17 0.15 -0.15 -0.04 1.90 1.68 1wg1A6 ARG 155 HB3 -0.13 0.00 0.25 -0.04 1.80 1.88 1wg1A6 ARG 155 HG2 -0.30 0.03 0.06 -0.04 1.67 1.42 1wg1A6 ARG 155 HG3 -0.81 -0.01 -0.08 -0.04 1.67 0.72 1wg1A6 ARG 155 HD2 -0.22 0.01 -0.03 -0.04 3.22 2.95 1wg1A6 ARG 155 HD3 -0.11 -0.05 -0.01 -0.04 3.22 3.01 1wg1A6 GLY 156 H -0.11 0.04 -0.47 -0.55 8.43 7.35 1wg1A6 GLY 156 HA2 -0.05 -0.01 0.25 -0.51 4.01 3.69 1wg1A6 GLY 156 HA3 -0.04 0.17 0.64 -0.51 4.01 4.26 1wg1A6 LYS 157 H -0.01 0.50 -0.55 -0.55 8.42 7.81 1wg1A6 LYS 157 HA 0.00 0.07 0.66 -0.75 4.32 4.30 1wg1A6 LYS 157 HB2 0.09 0.11 0.16 -0.04 1.87 2.19 1wg1A6 LYS 157 HB3 0.04 0.13 -0.01 -0.04 1.79 1.91 1wg1A6 LYS 157 HG2 0.02 0.01 -0.06 -0.04 1.46 1.38 1wg1A6 LYS 157 HG3 0.04 -0.01 -0.12 -0.04 1.46 1.32 1wg1A6 LYS 157 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1wg1A6 LYS 157 HD3 0.00 0.01 -0.14 -0.04 1.68 1.52 1wg1A6 LYS 157 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 1wg1A6 LYS 157 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1wg1A6 ASP 158 H -0.00 0.14 0.09 -0.55 8.40 8.08 1wg1A6 ASP 158 HA -0.02 0.33 0.52 -0.75 4.63 4.71 1wg1A6 ASP 158 HB2 -0.01 -0.06 0.15 -0.04 2.71 2.75 1wg1A6 ASP 158 HB3 -0.03 0.02 0.03 -0.04 2.70 2.69 1wg1A6 LEU 159 H 0.04 0.42 0.04 -0.55 8.37 8.32 1wg1A6 LEU 159 HA 0.01 0.14 0.34 -0.75 4.35 4.08 1wg1A6 LEU 159 HB2 0.10 -0.04 0.14 -0.04 1.64 1.80 1wg1A6 LEU 159 HB3 -0.00 -0.02 -0.04 -0.04 1.64 1.53 1wg1A6 LEU 159 HG 0.06 0.09 0.05 -0.04 1.64 1.79 1wg1A6 LEU 159 HD13 -0.42 -0.03 -0.07 -0.04 0.93 0.37 1wg1A6 LEU 159 HD23 -0.12 0.01 -0.14 -0.04 0.89 0.61 1wg1A6 ILE 160 H 0.02 0.50 0.21 -0.55 8.25 8.44 1wg1A6 ILE 160 HA 0.08 0.05 0.96 -0.75 4.18 4.52 1wg1A6 ILE 160 HB 0.04 -0.09 0.14 -0.04 1.89 1.93 1wg1A6 ILE 160 HG12 0.03 -0.07 0.01 -0.04 1.49 1.42 1wg1A6 ILE 160 HG13 -0.01 0.08 0.01 -0.04 1.21 1.25 1wg1A6 ILE 160 HG23 0.13 -0.02 -0.12 -0.04 0.93 0.89 1wg1A6 ILE 160 HD13 0.01 -0.04 -0.01 -0.04 0.88 0.80 1wg1A6 VAL 161 H 0.31 0.10 0.25 -0.55 8.24 8.35 1wg1A6 VAL 161 HA 0.05 0.37 0.93 -0.75 4.13 4.73 1wg1A6 VAL 161 HB 0.15 0.02 0.03 -0.04 2.12 2.28 1wg1A6 VAL 161 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.77 1wg1A6 VAL 161 HG23 0.09 0.02 -0.06 -0.04 0.95 0.95 1wg1A6 GLN 162 H 0.01 0.43 0.38 -0.55 8.47 8.74 1wg1A6 GLN 162 HA -0.11 0.17 0.81 -0.75 4.36 4.47 1wg1A6 GLN 162 HB2 0.01 0.02 0.04 -0.04 2.15 2.17 1wg1A6 GLN 162 HB3 -0.02 -0.08 0.16 -0.04 2.02 2.04 1wg1A6 GLN 162 HG2 0.05 -0.01 -0.74 -0.04 2.40 1.65 1wg1A6 GLN 162 HG3 0.04 -0.01 -0.11 -0.04 2.39 2.26 1wg1A6 GLN 162 HE21 0.09 -0.02 -0.06 -0.04 6.97 6.95 1wg1A6 GLN 162 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.67 1wg1A6 LEU 163 H -0.04 0.12 0.14 -0.55 8.37 8.04 1wg1A6 LEU 163 HA -0.02 0.19 0.63 -0.75 4.35 4.40 1wg1A6 LEU 163 HB2 -0.03 -0.03 0.11 -0.04 1.64 1.65 1wg1A6 LEU 163 HB3 -0.02 0.14 0.03 -0.04 1.64 1.75 1wg1A6 LEU 163 HG -0.04 -0.05 -0.03 -0.04 1.64 1.48 1wg1A6 LEU 163 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 1wg1A6 LEU 163 HD23 -0.02 0.02 0.01 -0.04 0.89 0.86 1wg1A6 GLN 164 H -0.01 0.22 -0.00 -0.55 8.47 8.13 1wg1A6 GLN 164 HA 0.03 0.13 0.47 -0.75 4.36 4.23 1wg1A6 GLN 164 HB2 -0.01 0.09 -0.06 -0.04 2.15 2.13 1wg1A6 GLN 164 HB3 -0.03 0.06 -0.15 -0.04 2.02 1.86 1wg1A6 GLN 164 HG2 0.07 0.03 -0.24 -0.04 2.40 2.22 1wg1A6 GLN 164 HG3 0.03 -0.16 -0.45 -0.04 2.39 1.78 1wg1A6 GLN 164 HE21 0.00 0.01 -0.10 -0.04 6.97 6.84 1wg1A6 GLN 164 HE22 -0.11 -0.01 -0.08 -0.04 7.69 7.44 1wg1A6 PRO 165 HA -0.02 0.08 0.37 -0.51 4.44 4.36 1wg1A6 PRO 165 HB2 -0.04 0.00 0.09 -0.04 2.28 2.29 1wg1A6 PRO 165 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 1wg1A6 PRO 165 HG2 -0.09 0.02 0.11 -0.04 2.03 2.03 1wg1A6 PRO 165 HG3 -0.06 0.03 0.06 -0.04 2.03 2.02 1wg1A6 PRO 165 HD2 -0.04 0.06 0.10 -0.04 3.68 3.75 1wg1A6 PRO 165 HD3 0.01 0.16 0.12 -0.04 3.65 3.91 1wg1A6 THR 166 H -0.02 0.36 0.22 -0.55 8.28 8.29 1wg1A6 THR 166 HA -0.03 0.08 0.83 -0.75 4.39 4.51 1wg1A6 THR 166 HB -0.02 0.05 -0.02 -0.04 4.32 4.29 1wg1A6 THR 166 HG23 -0.02 -0.01 -0.17 -0.04 1.22 0.98 1wg1A6 ASP 167 H -0.02 0.09 0.09 -0.55 8.40 8.01 1wg1A6 ASP 167 HA -0.01 0.23 0.77 -0.75 4.63 4.86 1wg1A6 ASP 167 HB2 -0.02 0.06 0.01 -0.04 2.71 2.72 1wg1A6 ASP 167 HB3 -0.02 -0.04 0.15 -0.04 2.70 2.75 1wg1A6 ALA 168 H -0.02 0.02 0.11 -0.55 8.40 7.97 1wg1A6 ALA 168 HA -0.01 0.04 0.29 -0.75 4.34 3.90 1wg1A6 ALA 168 HB3 -0.01 0.02 -0.10 -0.04 1.41 1.28 1wg1A6 LEU 169 H -0.01 -0.05 -0.25 -0.55 8.37 7.52 1wg1A6 LEU 169 HA -0.01 0.07 0.35 -0.75 4.35 4.01 1wg1A6 LEU 169 HB2 -0.01 -0.05 -0.03 -0.04 1.64 1.51 1wg1A6 LEU 169 HB3 -0.01 -0.00 -0.08 -0.04 1.64 1.51 1wg1A6 LEU 169 HG -0.01 -0.02 -0.38 -0.04 1.64 1.20 1wg1A6 LEU 169 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1wg1A6 LEU 169 HD23 -0.01 0.06 -0.07 -0.04 0.89 0.83 1wg1A6 LEU 170 H -0.01 0.10 0.14 -0.55 8.37 8.06 1wg1A6 LEU 170 HA -0.01 0.15 0.60 -0.75 4.35 4.34 1wg1A6 LEU 170 HB2 -0.01 -0.10 0.20 -0.04 1.64 1.69 1wg1A6 LEU 170 HB3 -0.00 -0.00 0.02 -0.04 1.64 1.61 1wg1A6 LEU 170 HG -0.01 0.15 0.05 -0.04 1.64 1.80 1wg1A6 LEU 170 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.92 1wg1A6 LEU 170 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.84 1wg1A6 CYS 171 H -0.01 0.08 0.05 -0.55 8.50 8.08 1wg1A6 CYS 171 HA -0.00 0.12 0.70 -0.75 4.58 4.64 1wg1A6 CYS 171 HB2 -0.00 0.02 -0.00 -0.04 2.97 2.94 1wg1A6 CYS 171 HB3 -0.00 0.01 0.05 -0.04 2.97 2.99 1wg1A6 SER 172 H -0.01 0.23 0.11 -0.55 8.46 8.24 1wg1A6 SER 172 HA -0.01 0.02 0.23 -0.75 4.49 3.97 1wg1A6 SER 172 HB2 -0.01 0.01 0.12 -0.04 3.95 4.03 1wg1A6 SER 172 HB3 -0.00 0.03 0.04 -0.04 3.93 3.96 1wg1A6 GLY 173 H -0.00 0.05 -0.29 -0.55 8.43 7.64 1wg1A6 GLY 173 HA2 -0.00 0.02 0.23 -0.51 4.01 3.75 1wg1A6 GLY 173 HA3 -0.00 0.17 0.58 -0.51 4.01 4.25 1wg1A6 PRO 174 HA -0.00 -0.02 0.46 -0.51 4.44 4.37 1wg1A6 PRO 174 HB2 -0.00 -0.04 0.00 -0.04 2.28 2.20 1wg1A6 PRO 174 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.07 1wg1A6 PRO 174 HG2 -0.00 0.32 0.12 -0.04 2.03 2.42 1wg1A6 PRO 174 HG3 -0.00 -0.01 0.07 -0.04 2.03 2.05 1wg1A6 PRO 174 HD2 -0.00 0.14 0.22 -0.04 3.68 4.00 1wg1A6 PRO 174 HD3 -0.00 0.08 0.16 -0.04 3.65 3.85 1wg1A6 SER 175 H -0.00 0.06 0.17 -0.55 8.46 8.14 1wg1A6 SER 175 HA -0.00 0.06 0.33 -0.75 4.49 4.12 1wg1A6 SER 175 HB2 -0.00 0.00 0.15 -0.04 3.95 4.06 1wg1A6 SER 175 HB3 -0.00 -0.08 0.13 -0.04 3.93 3.94 1wg1A6 SER 176 H -0.00 -0.06 -0.25 -0.55 8.46 7.61 1wg1A6 SER 176 HA -0.00 0.12 0.62 -0.75 4.49 4.47 1wg1A6 SER 176 HB2 -0.00 -0.05 0.01 -0.04 3.95 3.87 1wg1A6 SER 176 HB3 -0.00 0.09 0.03 -0.04 3.93 4.01 1wg1A6 GLY 177 H -0.00 0.06 0.04 -0.55 8.43 7.98 1wg1A6 GLY 177 HA2 -0.00 0.31 0.65 -0.51 4.01 4.46 1wg1A6 GLY 177 HA3 -0.00 0.04 0.16 -0.51 4.01 3.70