============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 12 0.840 0.908 -18.318 -0.623 -99.200 -91.000 TRP 24 1.040 -1.849 -2.616 0.504 -99.200 -91.000 TRP6 24 1.020 0.099 -2.271 -0.798 -99.200 -91.000 HIS 25 0.900 2.601 -10.193 3.660 -99.200 -91.000 PHE 29 1.000 -1.958 -1.513 4.628 -99.200 -91.000 TYR 51 0.840 -0.725 8.712 -3.419 -99.200 -91.000 TYR 56 0.840 -2.332 12.721 -1.483 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibiA1 ALA 117 H -0.02 0.11 0.14 -0.55 8.40 8.07 1ibiA1 ALA 117 HA -0.09 0.03 0.26 -0.75 4.34 3.79 1ibiA1 ALA 117 HB3 -0.23 -0.02 -0.04 -0.04 1.41 1.08 1ibiA1 GLU 118 H -0.21 0.56 0.25 -0.55 8.60 8.65 1ibiA1 GLU 118 HA -0.14 0.10 0.67 -0.75 4.29 4.16 1ibiA1 GLU 118 HB2 -0.13 0.04 -0.14 -0.04 2.09 1.81 1ibiA1 GLU 118 HB3 -0.19 -0.03 0.02 -0.04 1.99 1.75 1ibiA1 GLU 118 HG2 -0.13 0.02 0.14 -0.04 2.34 2.33 1ibiA1 GLU 118 HG3 -0.15 0.01 0.05 -0.04 2.34 2.20 1ibiA1 LYS 119 H -0.15 0.18 0.13 -0.55 8.42 8.03 1ibiA1 LYS 119 HA -0.18 -0.09 0.51 -0.75 4.32 3.80 1ibiA1 LYS 119 HB2 -0.11 -0.01 0.03 -0.04 1.87 1.73 1ibiA1 LYS 119 HB3 -0.10 0.03 -0.03 -0.04 1.79 1.64 1ibiA1 LYS 119 HG2 -0.07 0.21 -0.25 -0.04 1.46 1.31 1ibiA1 LYS 119 HG3 -0.09 -0.13 -0.23 -0.04 1.46 0.97 1ibiA1 LYS 119 HD2 -0.05 -0.03 -0.11 -0.04 1.69 1.47 1ibiA1 LYS 119 HD3 -0.03 0.23 -0.11 -0.04 1.68 1.73 1ibiA1 LYS 119 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 1ibiA1 LYS 119 HE3 -0.04 -0.05 -0.07 -0.04 2.99 2.79 1ibiA1 CYS 120 H -0.13 0.32 0.33 -0.55 8.50 8.47 1ibiA1 CYS 120 HA -0.17 0.18 0.73 -0.75 4.58 4.57 1ibiA1 CYS 120 HB2 -0.26 -0.03 0.06 -0.04 2.97 2.71 1ibiA1 CYS 120 HB3 0.01 0.17 0.15 -0.04 2.97 3.26 1ibiA1 SER 121 H -0.05 0.23 0.22 -0.55 8.46 8.32 1ibiA1 SER 121 HA -0.01 0.15 0.34 -0.75 4.49 4.22 1ibiA1 SER 121 HB2 0.03 0.05 0.07 -0.04 3.95 4.06 1ibiA1 SER 121 HB3 -0.06 0.05 0.09 -0.04 3.93 3.98 1ibiA1 ARG 122 H 0.15 -0.03 -0.06 -0.55 8.46 7.97 1ibiA1 ARG 122 HA 0.08 0.19 0.41 -0.75 4.34 4.27 1ibiA1 ARG 122 HB2 0.15 0.05 0.11 -0.04 1.90 2.18 1ibiA1 ARG 122 HB3 0.16 -0.17 0.19 -0.04 1.80 1.94 1ibiA1 ARG 122 HG2 0.07 -0.07 -0.04 -0.04 1.67 1.59 1ibiA1 ARG 122 HG3 0.07 0.03 -0.27 -0.04 1.67 1.45 1ibiA1 ARG 122 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 1ibiA1 ARG 122 HD3 0.03 0.00 -0.03 -0.04 3.22 3.17 1ibiA1 CYS 123 H 0.12 -0.03 -0.01 -0.55 8.50 8.03 1ibiA1 CYS 123 HA 0.05 0.20 0.38 -0.75 4.58 4.46 1ibiA1 CYS 123 HB2 0.05 0.06 0.07 -0.04 2.97 3.12 1ibiA1 CYS 123 HB3 0.08 -0.01 0.03 -0.04 2.97 3.03 1ibiA1 GLY 124 H 0.06 0.13 -0.27 -0.55 8.43 7.80 1ibiA1 GLY 124 HA2 0.02 0.10 0.22 -0.51 4.01 3.83 1ibiA1 GLY 124 HA3 0.03 0.15 0.51 -0.51 4.01 4.18 1ibiA1 ASP 125 H 0.07 -0.07 -0.41 -0.55 8.40 7.44 1ibiA1 ASP 125 HA 0.04 0.16 0.57 -0.75 4.63 4.65 1ibiA1 ASP 125 HB2 0.14 -0.10 -0.08 -0.04 2.71 2.62 1ibiA1 ASP 125 HB3 0.11 0.03 0.06 -0.04 2.70 2.86 1ibiA1 SER 126 H 0.01 0.18 0.14 -0.55 8.46 8.23 1ibiA1 SER 126 HA -0.18 -0.03 0.80 -0.75 4.49 4.33 1ibiA1 SER 126 HB2 -0.16 0.06 -0.01 -0.04 3.95 3.79 1ibiA1 SER 126 HB3 -0.44 -0.01 0.00 -0.04 3.93 3.43 1ibiA1 VAL 127 H -0.28 0.38 0.26 -0.55 8.24 8.05 1ibiA1 VAL 127 HA -0.06 0.03 0.84 -0.75 4.13 4.18 1ibiA1 VAL 127 HB -0.77 -0.04 -0.04 -0.04 2.12 1.23 1ibiA1 VAL 127 HG13 -0.29 0.03 -0.08 -0.04 0.97 0.59 1ibiA1 VAL 127 HG23 -0.17 -0.01 -0.18 -0.04 0.95 0.56 1ibiA1 TYR 128 H 0.15 0.02 0.11 -0.55 8.29 8.02 1ibiA1 TYR 128 HA -0.02 0.18 0.71 -0.75 4.56 4.68 1ibiA1 TYR 128 HB2 0.02 -0.14 0.15 -0.04 3.06 3.05 1ibiA1 TYR 128 HB3 0.00 0.10 0.01 -0.04 2.98 3.05 1ibiA1 TYR 128 HD2 0.02 -0.00 0.01 -0.04 7.15 7.13 1ibiA1 TYR 128 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 1ibiA1 ALA 129 H 0.20 0.09 0.04 -0.55 8.40 8.17 1ibiA1 ALA 129 HA 0.05 0.10 0.34 -0.75 4.34 4.08 1ibiA1 ALA 129 HB3 0.06 0.06 0.09 -0.04 1.41 1.57 1ibiA1 ALA 130 H 0.12 -0.00 0.02 -0.55 8.40 7.99 1ibiA1 ALA 130 HA 0.11 0.25 0.65 -0.75 4.34 4.59 1ibiA1 ALA 130 HB3 0.23 -0.00 0.16 -0.04 1.41 1.76 1ibiA1 GLU 131 H 0.34 0.06 0.08 -0.55 8.60 8.53 1ibiA1 GLU 131 HA 0.12 0.31 0.76 -0.75 4.29 4.73 1ibiA1 GLU 131 HB2 0.35 -0.13 0.23 -0.04 2.09 2.49 1ibiA1 GLU 131 HB3 0.18 -0.06 0.25 -0.04 1.99 2.32 1ibiA1 GLU 131 HG2 0.08 0.16 -0.02 -0.04 2.34 2.52 1ibiA1 GLU 131 HG3 0.10 -0.03 -0.06 -0.04 2.34 2.31 1ibiA1 LYS 132 H 0.09 0.03 -0.55 -0.55 8.42 7.44 1ibiA1 LYS 132 HA 0.01 0.15 0.23 -0.75 4.32 3.96 1ibiA1 LYS 132 HB2 -0.00 -0.27 -0.17 -0.04 1.87 1.38 1ibiA1 LYS 132 HB3 0.01 0.08 -0.07 -0.04 1.79 1.77 1ibiA1 LYS 132 HG2 -0.05 0.06 -0.19 -0.04 1.46 1.23 1ibiA1 LYS 132 HG3 -0.12 -0.07 -0.10 -0.04 1.46 1.13 1ibiA1 LYS 132 HD2 -0.08 -0.06 -0.37 -0.04 1.69 1.14 1ibiA1 LYS 132 HD3 -0.04 0.06 -0.09 -0.04 1.68 1.58 1ibiA1 LYS 132 HE2 -0.10 -0.01 -0.07 -0.04 2.99 2.77 1ibiA1 LYS 132 HE3 -0.16 -0.04 -0.05 -0.04 2.99 2.70 1ibiA1 VAL 133 H 0.05 0.39 0.37 -0.55 8.24 8.51 1ibiA1 VAL 133 HA 0.08 0.10 0.59 -0.75 4.13 4.15 1ibiA1 VAL 133 HB 0.22 0.06 -0.02 -0.04 2.12 2.34 1ibiA1 VAL 133 HG13 0.14 0.01 -0.23 -0.04 0.97 0.85 1ibiA1 VAL 133 HG23 0.40 0.01 -0.25 -0.04 0.95 1.07 1ibiA1 ILE 134 H 0.10 0.24 0.10 -0.55 8.25 8.14 1ibiA1 ILE 134 HA 0.00 0.22 0.69 -0.75 4.18 4.33 1ibiA1 ILE 134 HB 0.05 0.02 -0.05 -0.04 1.89 1.87 1ibiA1 ILE 134 HG12 -0.01 -0.08 -0.22 -0.04 1.49 1.14 1ibiA1 ILE 134 HG13 -0.02 0.04 -0.13 -0.04 1.21 1.06 1ibiA1 ILE 134 HG23 0.01 0.01 -0.51 -0.04 0.93 0.40 1ibiA1 ILE 134 HD13 -0.11 0.06 -0.30 -0.04 0.88 0.49 1ibiA1 GLY 135 H 0.23 0.18 -0.08 -0.55 8.43 8.21 1ibiA1 GLY 135 HA2 0.37 0.17 0.70 -0.51 4.01 4.74 1ibiA1 GLY 135 HA3 0.41 -0.05 0.24 -0.51 4.01 4.10 1ibiA1 ALA 136 H 0.30 -0.01 0.05 -0.55 8.40 8.19 1ibiA1 ALA 136 HA 0.11 0.25 0.74 -0.75 4.34 4.68 1ibiA1 ALA 136 HB3 0.13 -0.02 -0.05 -0.04 1.41 1.43 1ibiA1 GLY 137 H 0.07 -0.20 0.12 -0.55 8.43 7.87 1ibiA1 GLY 137 HA2 -0.02 0.19 0.59 -0.51 4.01 4.26 1ibiA1 GLY 137 HA3 -0.02 0.03 0.24 -0.51 4.01 3.75 1ibiA1 LYS 138 H -0.12 -0.19 0.15 -0.55 8.42 7.70 1ibiA1 LYS 138 HA -0.34 0.22 0.56 -0.75 4.32 4.00 1ibiA1 LYS 138 HB2 -0.94 -0.11 0.09 -0.04 1.87 0.87 1ibiA1 LYS 138 HB3 -0.79 0.13 0.12 -0.04 1.79 1.21 1ibiA1 LYS 138 HG2 -0.23 0.04 0.02 -0.04 1.46 1.26 1ibiA1 LYS 138 HG3 -0.14 0.05 0.10 -0.04 1.46 1.43 1ibiA1 LYS 138 HD2 -0.28 0.02 0.07 -0.04 1.69 1.46 1ibiA1 LYS 138 HD3 -0.11 0.05 0.08 -0.04 1.68 1.65 1ibiA1 LYS 138 HE2 -0.30 -0.03 0.07 -0.04 2.99 2.69 1ibiA1 LYS 138 HE3 -0.02 0.02 0.06 -0.04 2.99 3.01 1ibiA1 PRO 139 HA -0.34 0.22 0.61 -0.51 4.44 4.42 1ibiA1 PRO 139 HB2 -0.36 0.00 -0.04 -0.04 2.28 1.84 1ibiA1 PRO 139 HB3 -0.24 0.00 0.01 -0.04 2.02 1.74 1ibiA1 PRO 139 HG2 -0.22 0.02 0.03 -0.04 2.03 1.82 1ibiA1 PRO 139 HG3 -0.20 0.07 0.00 -0.04 2.03 1.86 1ibiA1 PRO 139 HD2 -0.38 0.09 0.25 -0.04 3.68 3.59 1ibiA1 PRO 139 HD3 -0.27 0.27 0.22 -0.04 3.65 3.82 1ibiA1 TRP 140 H -0.13 0.45 0.32 -0.55 7.97 8.06 1ibiA1 TRP 140 HA -0.23 0.02 0.77 -0.75 4.62 4.43 1ibiA1 TRP 140 HB2 -0.64 -0.00 -0.16 -0.04 3.23 2.38 1ibiA1 TRP 140 HB3 -0.64 0.15 -0.17 -0.04 3.23 2.53 1ibiA1 TRP 140 HD1 -0.67 -0.11 -0.12 -0.04 7.22 6.27 1ibiA1 TRP 140 HE1 -0.25 -0.29 0.00 -0.04 10.20 9.62 1ibiA1 TRP 140 HE3 -0.20 -0.04 0.24 -0.04 7.59 7.55 1ibiA1 TRP 140 HZ2 -0.14 -0.10 0.04 -0.04 7.44 7.20 1ibiA1 TRP 140 HZ3 -0.10 -0.10 0.17 -0.04 7.13 7.07 1ibiA1 TRP 140 HH2 -0.11 0.06 0.06 -0.04 7.19 7.17 1ibiA1 HIS 141 H 0.27 0.12 0.15 -0.55 8.41 8.40 1ibiA1 HIS 141 HA 0.15 0.32 0.70 -0.75 4.63 5.05 1ibiA1 HIS 141 HB2 0.13 -0.07 0.10 -0.04 3.26 3.38 1ibiA1 HIS 141 HB3 0.11 -0.00 0.12 -0.04 3.20 3.39 1ibiA1 HIS 141 HD2 0.07 -0.28 0.06 -0.04 6.97 6.77 1ibiA1 HIS 141 HE1 0.03 0.07 -0.16 -0.04 7.75 7.65 1ibiA1 LYS 142 H 0.26 0.21 0.12 -0.55 8.42 8.46 1ibiA1 LYS 142 HA 0.44 0.20 0.26 -0.75 4.32 4.47 1ibiA1 LYS 142 HB2 0.11 -0.02 0.03 -0.04 1.87 1.95 1ibiA1 LYS 142 HB3 0.04 -0.03 0.00 -0.04 1.79 1.77 1ibiA1 LYS 142 HG2 0.23 -0.02 -0.09 -0.04 1.46 1.55 1ibiA1 LYS 142 HG3 0.21 0.19 -0.01 -0.04 1.46 1.81 1ibiA1 LYS 142 HD2 0.04 -0.06 -0.01 -0.04 1.69 1.61 1ibiA1 LYS 142 HD3 0.09 0.04 -0.05 -0.04 1.68 1.72 1ibiA1 LYS 142 HE2 0.07 -0.04 -0.00 -0.04 2.99 2.97 1ibiA1 LYS 142 HE3 0.05 0.02 -0.02 -0.04 2.99 3.00 1ibiA1 ASN 143 H 0.19 -0.15 -0.47 -0.55 8.53 7.55 1ibiA1 ASN 143 HA 0.04 0.23 0.75 -0.75 4.76 5.03 1ibiA1 ASN 143 HB2 0.03 -0.01 -0.01 -0.04 2.88 2.85 1ibiA1 ASN 143 HB3 0.04 -0.09 -0.03 -0.04 2.79 2.67 1ibiA1 ASN 143 HD21 0.02 -0.06 -0.15 -0.04 7.03 6.79 1ibiA1 ASN 143 HD22 0.01 0.03 -0.07 -0.04 7.74 7.68 1ibiA1 CYS 144 H 0.24 -0.03 -0.31 -0.55 8.50 7.86 1ibiA1 CYS 144 HA 0.09 0.16 0.36 -0.75 4.58 4.44 1ibiA1 CYS 144 HB2 0.32 -0.14 0.22 -0.04 2.97 3.33 1ibiA1 CYS 144 HB3 0.25 -0.08 0.27 -0.04 2.97 3.37 1ibiA1 PHE 145 H 0.13 0.53 -0.33 -0.55 8.34 8.11 1ibiA1 PHE 145 HA -1.19 0.06 0.59 -0.75 4.62 3.33 1ibiA1 PHE 145 HB2 -0.27 0.15 -0.07 -0.04 3.15 2.93 1ibiA1 PHE 145 HB3 -0.49 -0.12 -0.04 -0.04 3.06 2.37 1ibiA1 PHE 145 HD2 -0.25 -0.04 -0.14 -0.04 7.28 6.81 1ibiA1 PHE 145 HE2 0.03 -0.07 -0.26 -0.04 7.38 7.04 1ibiA1 PHE 145 HZ 0.11 0.01 -0.33 -0.04 7.32 7.08 1ibiA1 ARG 146 H -0.97 0.31 0.18 -0.55 8.46 7.42 1ibiA1 ARG 146 HA -0.17 0.14 0.30 -0.75 4.34 3.85 1ibiA1 ARG 146 HB2 -0.01 -0.05 -0.04 -0.04 1.90 1.76 1ibiA1 ARG 146 HB3 0.05 -0.03 0.03 -0.04 1.80 1.80 1ibiA1 ARG 146 HG2 -0.04 0.12 -0.19 -0.04 1.67 1.52 1ibiA1 ARG 146 HG3 -0.03 0.13 -0.14 -0.04 1.67 1.59 1ibiA1 ARG 146 HD2 0.02 0.06 -0.02 -0.04 3.22 3.23 1ibiA1 ARG 146 HD3 0.05 -0.06 -0.05 -0.04 3.22 3.12 1ibiA1 CYS 147 H -0.13 0.28 0.00 -0.55 8.50 8.11 1ibiA1 CYS 147 HA -0.19 0.08 0.23 -0.75 4.58 3.95 1ibiA1 CYS 147 HB2 -0.08 0.20 0.11 -0.04 2.97 3.16 1ibiA1 CYS 147 HB3 -0.07 -0.19 0.22 -0.04 2.97 2.89 1ibiA1 ALA 148 H -0.39 0.40 0.31 -0.55 8.40 8.18 1ibiA1 ALA 148 HA -0.14 0.17 0.53 -0.75 4.34 4.15 1ibiA1 ALA 148 HB3 -0.56 -0.01 0.13 -0.04 1.41 0.93 1ibiA1 LYS 149 H -0.27 -0.17 -0.04 -0.55 8.42 7.38 1ibiA1 LYS 149 HA 0.01 0.25 0.61 -0.75 4.32 4.43 1ibiA1 LYS 149 HB2 0.28 0.05 0.06 -0.04 1.87 2.22 1ibiA1 LYS 149 HB3 0.11 -0.28 0.18 -0.04 1.79 1.76 1ibiA1 LYS 149 HG2 0.21 -0.00 -0.04 -0.04 1.46 1.59 1ibiA1 LYS 149 HG3 0.10 0.03 -0.19 -0.04 1.46 1.36 1ibiA1 LYS 149 HD2 0.11 0.07 0.01 -0.04 1.69 1.84 1ibiA1 LYS 149 HD3 0.25 -0.00 -0.01 -0.04 1.68 1.87 1ibiA1 LYS 149 HE2 0.09 0.04 -0.01 -0.04 2.99 3.06 1ibiA1 LYS 149 HE3 0.11 -0.00 -0.02 -0.04 2.99 3.04 1ibiA1 CYS 150 H -0.00 -0.13 0.09 -0.55 8.50 7.91 1ibiA1 CYS 150 HA 0.01 0.27 0.43 -0.75 4.58 4.54 1ibiA1 CYS 150 HB2 0.02 0.12 0.08 -0.04 2.97 3.14 1ibiA1 CYS 150 HB3 0.04 0.01 0.05 -0.04 2.97 3.03 1ibiA1 GLY 151 H -0.04 -0.18 -0.05 -0.55 8.43 7.61 1ibiA1 GLY 151 HA2 -0.05 0.21 0.25 -0.51 4.01 3.92 1ibiA1 GLY 151 HA3 -0.02 0.19 0.37 -0.51 4.01 4.04 1ibiA1 LYS 152 H -0.03 -0.13 -0.15 -0.55 8.42 7.56 1ibiA1 LYS 152 HA -0.02 0.14 0.57 -0.75 4.32 4.26 1ibiA1 LYS 152 HB2 -0.01 0.03 0.04 -0.04 1.87 1.89 1ibiA1 LYS 152 HB3 -0.02 -0.17 0.07 -0.04 1.79 1.63 1ibiA1 LYS 152 HG2 -0.03 0.19 -0.24 -0.04 1.46 1.35 1ibiA1 LYS 152 HG3 -0.01 0.05 0.04 -0.04 1.46 1.50 1ibiA1 LYS 152 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.64 1ibiA1 LYS 152 HD3 -0.01 -0.15 -0.03 -0.04 1.68 1.45 1ibiA1 LYS 152 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 1ibiA1 LYS 152 HE3 -0.01 0.05 0.01 -0.04 2.99 3.00 1ibiA1 SER 153 H -0.02 0.15 0.18 -0.55 8.46 8.23 1ibiA1 SER 153 HA -0.06 0.13 0.42 -0.75 4.49 4.23 1ibiA1 SER 153 HB2 0.00 0.19 0.09 -0.04 3.95 4.20 1ibiA1 SER 153 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.87 1ibiA1 LEU 154 H -0.03 0.18 0.14 -0.55 8.37 8.11 1ibiA1 LEU 154 HA -0.06 0.11 0.73 -0.75 4.35 4.38 1ibiA1 LEU 154 HB2 -0.11 0.09 0.01 -0.04 1.64 1.59 1ibiA1 LEU 154 HB3 -0.12 -0.17 0.10 -0.04 1.64 1.40 1ibiA1 LEU 154 HG -0.07 0.28 -0.20 -0.04 1.64 1.61 1ibiA1 LEU 154 HD13 -0.06 -0.07 -0.06 -0.04 0.93 0.69 1ibiA1 LEU 154 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.64 1ibiA1 GLU 155 H -0.15 -0.01 0.10 -0.55 8.60 7.99 1ibiA1 GLU 155 HA -0.11 0.28 0.57 -0.75 4.29 4.29 1ibiA1 GLU 155 HB2 -0.12 -0.07 0.21 -0.04 2.09 2.08 1ibiA1 GLU 155 HB3 -0.09 0.03 0.12 -0.04 1.99 2.01 1ibiA1 GLU 155 HG2 -0.12 -0.06 0.10 -0.04 2.34 2.22 1ibiA1 GLU 155 HG3 -0.19 0.04 0.01 -0.04 2.34 2.16 1ibiA1 SER 156 H -0.23 0.04 0.09 -0.55 8.46 7.81 1ibiA1 SER 156 HA -0.63 0.16 0.49 -0.75 4.49 3.76 1ibiA1 SER 156 HB2 -0.12 -0.05 0.15 -0.04 3.95 3.88 1ibiA1 SER 156 HB3 -0.11 0.03 0.09 -0.04 3.93 3.90 1ibiA1 THR 157 H -0.19 0.20 0.04 -0.55 8.28 7.78 1ibiA1 THR 157 HA -0.22 0.03 0.57 -0.75 4.39 4.03 1ibiA1 THR 157 HB 0.03 0.03 0.22 -0.04 4.32 4.55 1ibiA1 THR 157 HG23 0.10 0.03 -0.06 -0.04 1.22 1.25 1ibiA1 THR 158 H -0.18 0.19 0.13 -0.55 8.28 7.87 1ibiA1 THR 158 HA -0.05 0.22 0.75 -0.75 4.39 4.56 1ibiA1 THR 158 HB -0.06 0.01 0.08 -0.04 4.32 4.31 1ibiA1 THR 158 HG23 -0.08 -0.01 -0.23 -0.04 1.22 0.85 1ibiA1 LEU 159 H -0.07 -0.05 0.11 -0.55 8.37 7.81 1ibiA1 LEU 159 HA -0.01 0.09 0.59 -0.75 4.35 4.27 1ibiA1 LEU 159 HB2 0.00 -0.03 0.29 -0.04 1.64 1.85 1ibiA1 LEU 159 HB3 -0.05 -0.07 0.11 -0.04 1.64 1.60 1ibiA1 LEU 159 HG 0.00 0.02 -0.08 -0.04 1.64 1.54 1ibiA1 LEU 159 HD13 0.02 0.05 -0.11 -0.04 0.93 0.85 1ibiA1 LEU 159 HD23 -0.19 -0.05 0.03 -0.04 0.89 0.63 1ibiA1 THR 160 H 0.03 0.07 0.11 -0.55 8.28 7.93 1ibiA1 THR 160 HA 0.02 0.17 0.69 -0.75 4.39 4.53 1ibiA1 THR 160 HB -0.00 0.09 -0.05 -0.04 4.32 4.31 1ibiA1 THR 160 HG23 0.07 -0.00 -0.02 -0.04 1.22 1.23 1ibiA1 GLU 161 H 0.02 0.27 0.19 -0.55 8.60 8.53 1ibiA1 GLU 161 HA 0.07 0.04 0.94 -0.75 4.29 4.59 1ibiA1 GLU 161 HB2 0.05 0.01 0.08 -0.04 2.09 2.19 1ibiA1 GLU 161 HB3 0.07 0.12 0.02 -0.04 1.99 2.16 1ibiA1 GLU 161 HG2 0.10 0.22 -0.22 -0.04 2.34 2.41 1ibiA1 GLU 161 HG3 0.13 -0.15 -0.25 -0.04 2.34 2.02 1ibiA1 LYS 162 H 0.08 0.55 0.30 -0.55 8.42 8.79 1ibiA1 LYS 162 HA 0.00 0.19 0.71 -0.75 4.32 4.46 1ibiA1 LYS 162 HB2 0.12 0.05 -0.06 -0.04 1.87 1.95 1ibiA1 LYS 162 HB3 0.01 -0.07 0.13 -0.04 1.79 1.81 1ibiA1 LYS 162 HG2 -0.25 -0.08 -0.27 -0.04 1.46 0.82 1ibiA1 LYS 162 HG3 -0.49 0.01 -0.11 -0.04 1.46 0.83 1ibiA1 LYS 162 HD2 -0.10 0.14 -0.08 -0.04 1.69 1.61 1ibiA1 LYS 162 HD3 -0.40 -0.02 -0.12 -0.04 1.68 1.10 1ibiA1 LYS 162 HE2 -0.07 0.00 -0.02 -0.04 2.99 2.87 1ibiA1 LYS 162 HE3 -0.03 -0.03 0.05 -0.04 2.99 2.94 1ibiA1 GLU 163 H 0.04 0.17 0.08 -0.55 8.60 8.35 1ibiA1 GLU 163 HA 0.03 0.10 0.37 -0.75 4.29 4.04 1ibiA1 GLU 163 HB2 0.02 0.01 0.11 -0.04 2.09 2.19 1ibiA1 GLU 163 HB3 0.03 0.01 0.19 -0.04 1.99 2.18 1ibiA1 GLU 163 HG2 0.02 0.02 -0.14 -0.04 2.34 2.19 1ibiA1 GLU 163 HG3 0.02 0.02 -0.01 -0.04 2.34 2.33 1ibiA1 GLY 164 H 0.04 0.31 0.23 -0.55 8.43 8.47 1ibiA1 GLY 164 HA2 0.03 -0.04 0.11 -0.51 4.01 3.60 1ibiA1 GLY 164 HA3 0.01 0.13 0.37 -0.51 4.01 4.01 1ibiA1 GLU 165 H 0.09 0.35 -0.45 -0.55 8.60 8.04 1ibiA1 GLU 165 HA 0.11 0.11 0.76 -0.75 4.29 4.52 1ibiA1 GLU 165 HB2 0.07 0.15 -0.37 -0.04 2.09 1.89 1ibiA1 GLU 165 HB3 0.15 -0.07 -0.22 -0.04 1.99 1.81 1ibiA1 GLU 165 HG2 -0.14 0.02 -0.08 -0.04 2.34 2.10 1ibiA1 GLU 165 HG3 -0.00 0.02 0.10 -0.04 2.34 2.41 1ibiA1 ILE 166 H 0.07 0.24 0.19 -0.55 8.25 8.20 1ibiA1 ILE 166 HA 0.10 0.21 0.98 -0.75 4.18 4.72 1ibiA1 ILE 166 HB -0.01 0.06 0.02 -0.04 1.89 1.92 1ibiA1 ILE 166 HG12 0.07 -0.03 0.04 -0.04 1.49 1.53 1ibiA1 ILE 166 HG13 -0.21 -0.05 -0.20 -0.04 1.21 0.72 1ibiA1 ILE 166 HG23 0.17 -0.01 -0.12 -0.04 0.93 0.93 1ibiA1 ILE 166 HD13 -0.94 0.01 -0.26 -0.04 0.88 -0.36 1ibiA1 TYR 167 H 0.07 0.70 0.27 -0.55 8.29 8.77 1ibiA1 TYR 167 HA -0.07 -0.16 0.76 -0.75 4.56 4.34 1ibiA1 TYR 167 HB2 -0.41 0.08 -0.08 -0.04 3.06 2.60 1ibiA1 TYR 167 HB3 -0.21 0.02 0.00 -0.04 2.98 2.74 1ibiA1 TYR 167 HD2 -0.09 -0.06 -0.26 -0.04 7.15 6.70 1ibiA1 TYR 167 HE2 0.01 0.04 -0.13 -0.04 6.85 6.72 1ibiA1 CYS 168 H 0.08 0.02 0.19 -0.55 8.50 8.24 1ibiA1 CYS 168 HA 0.01 0.17 0.60 -0.75 4.58 4.61 1ibiA1 CYS 168 HB2 0.06 -0.28 0.11 -0.04 2.97 2.81 1ibiA1 CYS 168 HB3 0.02 0.01 0.19 -0.04 2.97 3.15 1ibiA1 LYS 169 H 0.02 0.20 0.26 -0.55 8.42 8.36 1ibiA1 LYS 169 HA 0.08 0.18 0.57 -0.75 4.32 4.39 1ibiA1 LYS 169 HB2 0.03 0.12 0.07 -0.04 1.87 2.04 1ibiA1 LYS 169 HB3 0.02 0.02 0.16 -0.04 1.79 1.96 1ibiA1 LYS 169 HG2 -0.00 -0.12 0.18 -0.04 1.46 1.47 1ibiA1 LYS 169 HG3 0.01 -0.02 0.06 -0.04 1.46 1.46 1ibiA1 LYS 169 HD2 -0.00 0.03 0.01 -0.04 1.69 1.70 1ibiA1 LYS 169 HD3 -0.01 0.26 0.08 -0.04 1.68 1.97 1ibiA1 LYS 169 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.90 1ibiA1 LYS 169 HE3 -0.02 0.08 -0.01 -0.04 2.99 3.00 1ibiA1 GLY 170 H 0.03 0.02 -0.00 -0.55 8.43 7.94 1ibiA1 GLY 170 HA2 0.03 0.22 0.45 -0.51 4.01 4.20 1ibiA1 GLY 170 HA3 0.02 0.09 0.28 -0.51 4.01 3.89 1ibiA1 CYS 171 H 0.07 -0.03 -0.17 -0.55 8.50 7.82 1ibiA1 CYS 171 HA 0.05 0.22 0.43 -0.75 4.58 4.53 1ibiA1 CYS 171 HB2 0.07 0.12 0.09 -0.04 2.97 3.21 1ibiA1 CYS 171 HB3 0.05 0.00 0.09 -0.04 2.97 3.07 1ibiA1 TYR 172 H 0.20 0.23 -0.34 -0.55 8.29 7.82 1ibiA1 TYR 172 HA 0.02 0.09 0.53 -0.75 4.56 4.45 1ibiA1 TYR 172 HB2 0.09 -0.08 0.01 -0.04 3.06 3.04 1ibiA1 TYR 172 HB3 0.00 0.10 -0.02 -0.04 2.98 3.02 1ibiA1 TYR 172 HD2 -0.07 -0.02 -0.07 -0.04 7.15 6.95 1ibiA1 TYR 172 HE2 -0.30 0.03 -0.05 -0.04 6.85 6.48 1ibiA1 ALA 173 H 0.08 0.13 -0.33 -0.55 8.40 7.74 1ibiA1 ALA 173 HA -0.05 0.10 0.46 -0.75 4.34 4.09 1ibiA1 ALA 173 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 1ibiA1 LYS 174 H 0.01 0.05 -0.46 -0.55 8.42 7.47 1ibiA1 LYS 174 HA -0.02 0.10 0.51 -0.75 4.32 4.15 1ibiA1 LYS 174 HB2 0.01 0.03 0.10 -0.04 1.87 1.96 1ibiA1 LYS 174 HB3 0.02 0.00 0.11 -0.04 1.79 1.88 1ibiA1 LYS 174 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.35 1ibiA1 LYS 174 HG3 -0.00 0.03 -0.21 -0.04 1.46 1.24 1ibiA1 LYS 174 HD2 -0.01 0.05 0.06 -0.04 1.69 1.76 1ibiA1 LYS 174 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1ibiA1 LYS 174 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1ibiA1 LYS 174 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.90 1ibiA1 ASN 175 H -0.02 0.28 -0.23 -0.55 8.53 8.01 1ibiA1 ASN 175 HA -0.04 0.10 0.32 -0.75 4.76 4.39 1ibiA1 ASN 175 HB2 0.03 -0.01 0.08 -0.04 2.88 2.94 1ibiA1 ASN 175 HB3 -0.00 -0.03 0.14 -0.04 2.79 2.86 1ibiA1 ASN 175 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1ibiA1 ASN 175 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71