============================================================================= 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. PHE 23 1.000 1.430 -2.282 -7.702 -99.200 -91.000 HIS 29 0.900 0.124 6.295 -3.497 -99.200 -91.000 PHE 31 1.000 0.125 1.503 -0.035 -99.200 -91.000 HIS 32 0.900 5.269 -5.968 1.173 -99.200 -91.000 TRP 39 1.040 -3.725 1.339 6.069 -99.200 -91.000 TRP6 39 1.020 -2.399 2.760 7.470 -99.200 -91.000 HIS 43 0.900 -8.675 4.007 8.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iymA10 ALA 127 HA -0.00 -0.09 0.22 -0.75 4.34 3.71 1iymA10 ALA 127 HB3 -0.00 -0.01 0.00 -0.04 1.41 1.36 1iymA10 MET 128 H -0.00 0.12 0.13 -0.55 8.47 8.17 1iymA10 MET 128 HA -0.00 0.21 0.75 -0.75 4.52 4.73 1iymA10 MET 128 HB2 -0.00 -0.10 0.05 -0.04 2.15 2.06 1iymA10 MET 128 HB3 -0.00 0.11 -0.14 -0.04 2.03 1.96 1iymA10 MET 128 HG2 -0.00 0.04 -0.11 -0.04 2.63 2.52 1iymA10 MET 128 HG3 -0.00 -0.06 -0.01 -0.04 2.56 2.45 1iymA10 MET 128 HE3 -0.01 0.00 -0.11 -0.04 2.10 1.94 1iymA10 ASP 129 H -0.00 0.15 0.06 -0.55 8.40 8.06 1iymA10 ASP 129 HA -0.01 0.17 0.72 -0.75 4.63 4.76 1iymA10 ASP 129 HB2 -0.00 -0.04 0.18 -0.04 2.71 2.81 1iymA10 ASP 129 HB3 -0.01 0.03 0.10 -0.04 2.70 2.78 1iymA10 ASP 130 H -0.01 0.30 0.02 -0.55 8.40 8.16 1iymA10 ASP 130 HA -0.01 -0.02 0.35 -0.75 4.63 4.20 1iymA10 ASP 130 HB2 -0.01 0.01 -0.03 -0.04 2.71 2.63 1iymA10 ASP 130 HB3 -0.01 0.00 0.03 -0.04 2.70 2.68 1iymA10 GLY 131 H -0.02 0.07 -0.02 -0.55 8.43 7.91 1iymA10 GLY 131 HA2 -0.01 0.12 0.53 -0.51 4.01 4.14 1iymA10 GLY 131 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 1iymA10 VAL 132 H -0.04 0.20 0.17 -0.55 8.24 8.03 1iymA10 VAL 132 HA -0.09 0.20 0.98 -0.75 4.13 4.47 1iymA10 VAL 132 HB -0.10 -0.01 0.15 -0.04 2.12 2.11 1iymA10 VAL 132 HG13 -0.29 -0.02 0.02 -0.04 0.97 0.64 1iymA10 VAL 132 HG23 0.01 0.01 -0.09 -0.04 0.95 0.83 1iymA10 GLU 133 H -0.15 0.23 0.10 -0.55 8.60 8.23 1iymA10 GLU 133 HA -0.09 0.15 0.87 -0.75 4.29 4.46 1iymA10 GLU 133 HB2 -0.07 0.01 -0.01 -0.04 2.09 1.98 1iymA10 GLU 133 HB3 -0.05 0.08 -0.18 -0.04 1.99 1.79 1iymA10 GLU 133 HG2 -0.03 0.07 -0.12 -0.04 2.34 2.22 1iymA10 GLU 133 HG3 -0.04 0.04 -0.11 -0.04 2.34 2.19 1iymA10 CYS 134 H -0.10 0.25 0.02 -0.55 8.50 8.12 1iymA10 CYS 134 HA -0.07 0.06 0.47 -0.75 4.58 4.29 1iymA10 CYS 134 HB2 -0.05 0.27 0.23 -0.04 2.97 3.38 1iymA10 CYS 134 HB3 0.06 -0.24 0.32 -0.04 2.97 3.07 1iymA10 ALA 135 H 0.26 0.13 0.26 -0.55 8.40 8.50 1iymA10 ALA 135 HA -0.07 0.15 0.34 -0.75 4.34 4.02 1iymA10 ALA 135 HB3 -0.26 0.02 0.01 -0.04 1.41 1.14 1iymA10 VAL 136 H 0.01 -0.26 -0.67 -0.55 8.24 6.76 1iymA10 VAL 136 HA 0.04 0.32 0.74 -0.75 4.13 4.48 1iymA10 VAL 136 HB 0.08 -0.31 0.08 -0.04 2.12 1.93 1iymA10 VAL 136 HG13 0.16 0.05 -0.10 -0.04 0.97 1.04 1iymA10 VAL 136 HG23 -0.03 0.04 -0.20 -0.04 0.95 0.72 1iymA10 CYS 137 H 0.10 -0.13 0.07 -0.55 8.50 7.99 1iymA10 CYS 137 HA 0.05 0.30 0.74 -0.75 4.58 4.92 1iymA10 CYS 137 HB2 0.03 0.10 0.08 -0.04 2.97 3.13 1iymA10 CYS 137 HB3 0.05 -0.06 0.05 -0.04 2.97 2.98 1iymA10 LEU 138 H 0.05 -0.05 -0.08 -0.55 8.37 7.74 1iymA10 LEU 138 HA 0.00 0.03 0.23 -0.75 4.35 3.85 1iymA10 LEU 138 HB2 0.02 0.20 0.11 -0.04 1.64 1.93 1iymA10 LEU 138 HB3 0.00 -0.07 0.08 -0.04 1.64 1.60 1iymA10 LEU 138 HG 0.02 -0.11 -0.82 -0.04 1.64 0.69 1iymA10 LEU 138 HD13 0.01 0.01 -0.15 -0.04 0.93 0.76 1iymA10 LEU 138 HD23 -0.01 0.04 -0.15 -0.04 0.89 0.73 1iymA10 ALA 139 H 0.10 -0.12 -0.12 -0.55 8.40 7.71 1iymA10 ALA 139 HA 0.04 0.23 0.84 -0.75 4.34 4.70 1iymA10 ALA 139 HB3 0.12 0.00 -0.01 -0.04 1.41 1.49 1iymA10 GLU 140 H 0.03 0.18 0.12 -0.55 8.60 8.37 1iymA10 GLU 140 HA -0.01 0.02 0.35 -0.75 4.29 3.90 1iymA10 GLU 140 HB2 0.01 0.01 0.14 -0.04 2.09 2.21 1iymA10 GLU 140 HB3 0.01 0.01 -0.11 -0.04 1.99 1.86 1iymA10 GLU 140 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1iymA10 GLU 140 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 1iymA10 LEU 141 H -0.05 0.15 0.18 -0.55 8.37 8.11 1iymA10 LEU 141 HA -0.06 0.05 0.60 -0.75 4.35 4.18 1iymA10 LEU 141 HB2 -0.08 0.02 0.23 -0.04 1.64 1.77 1iymA10 LEU 141 HB3 -0.10 -0.02 0.02 -0.04 1.64 1.49 1iymA10 LEU 141 HG -0.23 0.05 0.03 -0.04 1.64 1.45 1iymA10 LEU 141 HD13 -0.28 0.06 -0.07 -0.04 0.93 0.59 1iymA10 LEU 141 HD23 -0.59 -0.05 -0.11 -0.04 0.89 0.11 1iymA10 GLU 142 H 0.07 0.29 0.17 -0.55 8.60 8.58 1iymA10 GLU 142 HA 0.02 0.17 0.86 -0.75 4.29 4.59 1iymA10 GLU 142 HB2 0.03 0.04 -0.03 -0.04 2.09 2.09 1iymA10 GLU 142 HB3 0.02 0.01 0.06 -0.04 1.99 2.05 1iymA10 GLU 142 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.30 1iymA10 GLU 142 HG3 0.01 0.05 -0.54 -0.04 2.34 1.82 1iymA10 ASP 143 H 0.02 0.11 0.13 -0.55 8.40 8.12 1iymA10 ASP 143 HA 0.04 0.01 0.40 -0.75 4.63 4.32 1iymA10 ASP 143 HB2 0.02 0.00 0.13 -0.04 2.71 2.82 1iymA10 ASP 143 HB3 0.02 0.04 0.04 -0.04 2.70 2.75 1iymA10 GLY 144 H 0.04 0.15 0.21 -0.55 8.43 8.29 1iymA10 GLY 144 HA2 0.02 -0.00 0.37 -0.51 4.01 3.89 1iymA10 GLY 144 HA3 0.03 0.23 0.90 -0.51 4.01 4.65 1iymA10 GLU 145 H 0.07 0.20 0.04 -0.55 8.60 8.36 1iymA10 GLU 145 HA 0.05 0.24 0.88 -0.75 4.29 4.71 1iymA10 GLU 145 HB2 0.24 0.07 -0.00 -0.04 2.09 2.35 1iymA10 GLU 145 HB3 0.25 -0.27 0.15 -0.04 1.99 2.07 1iymA10 GLU 145 HG2 0.03 0.04 -0.51 -0.04 2.34 1.85 1iymA10 GLU 145 HG3 -0.11 -0.02 -0.05 -0.04 2.34 2.12 1iymA10 GLU 146 H 0.13 0.03 0.11 -0.55 8.60 8.32 1iymA10 GLU 146 HA 0.07 0.24 0.95 -0.75 4.29 4.79 1iymA10 GLU 146 HB2 0.06 -0.12 0.23 -0.04 2.09 2.22 1iymA10 GLU 146 HB3 0.06 0.13 0.14 -0.04 1.99 2.27 1iymA10 GLU 146 HG2 0.05 0.12 -0.49 -0.04 2.34 1.98 1iymA10 GLU 146 HG3 0.04 -0.01 -0.09 -0.04 2.34 2.24 1iymA10 ALA 147 H 0.02 0.17 -0.07 -0.55 8.40 7.97 1iymA10 ALA 147 HA -0.12 -0.02 0.28 -0.75 4.34 3.72 1iymA10 ALA 147 HB3 -0.34 -0.02 -0.13 -0.04 1.41 0.89 1iymA10 ARG 148 H -0.35 0.16 0.15 -0.55 8.46 7.87 1iymA10 ARG 148 HA 0.03 0.11 0.71 -0.75 4.34 4.43 1iymA10 ARG 148 HB2 0.03 -0.06 0.06 -0.04 1.90 1.88 1iymA10 ARG 148 HB3 0.05 0.04 -0.00 -0.04 1.80 1.85 1iymA10 ARG 148 HG2 0.04 0.30 -0.28 -0.04 1.67 1.68 1iymA10 ARG 148 HG3 0.02 -0.04 -0.53 -0.04 1.67 1.09 1iymA10 ARG 148 HD2 0.05 -0.06 0.01 -0.04 3.22 3.19 1iymA10 ARG 148 HD3 0.06 -0.01 -0.06 -0.04 3.22 3.16 1iymA10 PHE 149 H 0.36 0.15 0.11 -0.55 8.34 8.41 1iymA10 PHE 149 HA 0.02 0.45 0.76 -0.75 4.62 5.10 1iymA10 PHE 149 HB2 -0.01 -0.03 0.02 -0.04 3.15 3.09 1iymA10 PHE 149 HB3 -0.02 0.14 0.06 -0.04 3.06 3.20 1iymA10 PHE 149 HD2 -0.04 0.20 -0.01 -0.04 7.28 7.38 1iymA10 PHE 149 HE2 -0.06 0.00 -0.10 -0.04 7.38 7.18 1iymA10 PHE 149 HZ -0.06 -0.01 -0.09 -0.04 7.32 7.12 1iymA10 LEU 150 H 0.16 0.10 0.05 -0.55 8.37 8.13 1iymA10 LEU 150 HA 0.10 0.26 0.81 -0.75 4.35 4.77 1iymA10 LEU 150 HB2 0.09 -0.35 0.13 -0.04 1.64 1.47 1iymA10 LEU 150 HB3 0.08 0.15 0.15 -0.04 1.64 1.98 1iymA10 LEU 150 HG 0.21 0.06 0.06 -0.04 1.64 1.93 1iymA10 LEU 150 HD13 0.09 0.02 -0.03 -0.04 0.93 0.97 1iymA10 LEU 150 HD23 0.11 0.04 -0.37 -0.04 0.89 0.62 1iymA10 PRO 151 HA 0.03 0.14 0.42 -0.51 4.44 4.51 1iymA10 PRO 151 HB2 0.02 0.05 -0.03 -0.04 2.28 2.28 1iymA10 PRO 151 HB3 0.03 0.02 0.08 -0.04 2.02 2.10 1iymA10 PRO 151 HG2 0.03 0.15 0.17 -0.04 2.03 2.35 1iymA10 PRO 151 HG3 0.04 0.07 0.14 -0.04 2.03 2.24 1iymA10 PRO 151 HD2 0.05 0.09 0.33 -0.04 3.68 4.12 1iymA10 PRO 151 HD3 0.06 0.18 0.28 -0.04 3.65 4.13 1iymA10 ARG 152 H 0.03 0.18 0.01 -0.55 8.46 8.13 1iymA10 ARG 152 HA 0.01 0.10 0.40 -0.75 4.34 4.09 1iymA10 ARG 152 HB2 0.03 -0.17 0.05 -0.04 1.90 1.76 1iymA10 ARG 152 HB3 0.02 0.01 0.02 -0.04 1.80 1.80 1iymA10 ARG 152 HG2 0.02 -0.04 0.01 -0.04 1.67 1.62 1iymA10 ARG 152 HG3 0.04 0.23 0.10 -0.04 1.67 1.99 1iymA10 ARG 152 HD2 0.04 -0.03 -0.37 -0.04 3.22 2.81 1iymA10 ARG 152 HD3 0.03 -0.10 -0.01 -0.04 3.22 3.10 1iymA10 CYS 153 H -0.00 -0.11 -0.22 -0.55 8.50 7.62 1iymA10 CYS 153 HA -0.10 0.30 0.90 -0.75 4.58 4.92 1iymA10 CYS 153 HB2 -0.61 -0.01 -0.00 -0.04 2.97 2.31 1iymA10 CYS 153 HB3 -0.13 0.09 -0.03 -0.04 2.97 2.87 1iymA10 GLY 154 H -0.01 -0.12 0.10 -0.55 8.43 7.86 1iymA10 GLY 154 HA2 0.11 0.24 0.38 -0.51 4.01 4.23 1iymA10 GLY 154 HA3 0.01 0.25 0.86 -0.51 4.01 4.62 1iymA10 HIS 155 H -0.19 -0.05 -0.05 -0.55 8.41 7.59 1iymA10 HIS 155 HA -0.14 0.06 0.35 -0.75 4.63 4.14 1iymA10 HIS 155 HB2 0.30 -0.11 0.15 -0.04 3.26 3.57 1iymA10 HIS 155 HB3 -0.27 0.02 0.00 -0.04 3.20 2.91 1iymA10 HIS 155 HD2 0.12 -0.18 0.06 -0.04 6.97 6.93 1iymA10 HIS 155 HE1 0.00 0.09 -0.02 -0.04 7.75 7.78 1iymA10 GLY 156 H -0.43 0.09 0.18 -0.55 8.43 7.73 1iymA10 GLY 156 HA2 -0.75 0.53 0.89 -0.51 4.01 4.17 1iymA10 GLY 156 HA3 -1.18 -0.02 0.24 -0.51 4.01 2.55 1iymA10 PHE 157 H -0.20 0.63 0.31 -0.55 8.34 8.52 1iymA10 PHE 157 HA -0.27 0.08 0.92 -0.75 4.62 4.60 1iymA10 PHE 157 HB2 -0.14 0.15 0.07 -0.04 3.15 3.19 1iymA10 PHE 157 HB3 -0.16 -0.13 0.09 -0.04 3.06 2.82 1iymA10 PHE 157 HD2 -0.20 -0.01 0.02 -0.04 7.28 7.05 1iymA10 PHE 157 HE2 -0.17 0.06 -0.01 -0.04 7.38 7.21 1iymA10 PHE 157 HZ -0.32 -0.04 0.02 -0.04 7.32 6.94 1iymA10 HIS 158 H -0.05 0.04 0.17 -0.55 8.41 8.03 1iymA10 HIS 158 HA -0.02 0.10 0.26 -0.75 4.63 4.21 1iymA10 HIS 158 HB2 0.03 -0.07 0.21 -0.04 3.26 3.39 1iymA10 HIS 158 HB3 0.02 -0.18 0.12 -0.04 3.20 3.11 1iymA10 HIS 158 HD2 0.00 -0.13 0.12 -0.04 6.97 6.91 1iymA10 HIS 158 HE1 -0.01 0.13 -0.01 -0.04 7.75 7.82 1iymA10 ALA 159 H 0.14 0.11 0.14 -0.55 8.40 8.25 1iymA10 ALA 159 HA 0.07 0.15 0.52 -0.75 4.34 4.32 1iymA10 ALA 159 HB3 0.06 -0.01 0.19 -0.04 1.41 1.61 1iymA10 GLU 160 H 0.11 -0.07 -0.11 -0.55 8.60 7.99 1iymA10 GLU 160 HA 0.05 0.23 0.60 -0.75 4.29 4.41 1iymA10 GLU 160 HB2 0.00 -0.11 0.12 -0.04 2.09 2.06 1iymA10 GLU 160 HB3 0.01 0.10 0.02 -0.04 1.99 2.09 1iymA10 GLU 160 HG2 0.04 -0.05 -0.04 -0.04 2.34 2.25 1iymA10 GLU 160 HG3 -0.00 0.00 0.07 -0.04 2.34 2.37 1iymA10 CYS 161 H 0.13 -0.01 -0.05 -0.55 8.50 8.02 1iymA10 CYS 161 HA 0.10 0.17 0.39 -0.75 4.58 4.50 1iymA10 CYS 161 HB2 0.17 -0.09 0.08 -0.04 2.97 3.09 1iymA10 CYS 161 HB3 0.13 0.05 0.04 -0.04 2.97 3.15 1iymA10 VAL 162 H 0.13 0.27 -0.37 -0.55 8.24 7.73 1iymA10 VAL 162 HA 0.04 0.01 0.31 -0.75 4.13 3.74 1iymA10 VAL 162 HB 0.11 -0.01 -0.06 -0.04 2.12 2.12 1iymA10 VAL 162 HG13 0.08 -0.06 -0.14 -0.04 0.97 0.80 1iymA10 VAL 162 HG23 0.01 -0.00 -0.03 -0.04 0.95 0.88 1iymA10 ASP 163 H 0.09 0.13 -0.78 -0.55 8.40 7.29 1iymA10 ASP 163 HA 0.08 0.08 0.52 -0.75 4.63 4.55 1iymA10 ASP 163 HB2 0.06 0.11 0.26 -0.04 2.71 3.09 1iymA10 ASP 163 HB3 0.05 -0.05 0.01 -0.04 2.70 2.67 1iymA10 MET 164 H 0.09 0.49 -0.00 -0.55 8.47 8.50 1iymA10 MET 164 HA 0.04 0.03 0.41 -0.75 4.52 4.25 1iymA10 MET 164 HB2 0.10 0.00 0.09 -0.04 2.15 2.30 1iymA10 MET 164 HB3 0.05 0.01 0.05 -0.04 2.03 2.10 1iymA10 MET 164 HG2 0.03 -0.00 0.03 -0.04 2.63 2.65 1iymA10 MET 164 HG3 0.05 0.03 0.09 -0.04 2.56 2.68 1iymA10 MET 164 HE3 0.02 -0.00 -0.02 -0.04 2.10 2.05 1iymA10 TRP 165 H 0.24 0.29 -0.61 -0.55 7.97 7.34 1iymA10 TRP 165 HA -0.01 0.06 0.39 -0.75 4.62 4.31 1iymA10 TRP 165 HB2 -0.05 -0.11 -0.00 -0.04 3.23 3.03 1iymA10 TRP 165 HB3 -0.08 0.08 0.03 -0.04 3.23 3.23 1iymA10 TRP 165 HD1 -0.10 0.14 -0.24 -0.04 7.22 6.98 1iymA10 TRP 165 HE1 -0.16 0.02 -0.19 -0.04 10.20 9.83 1iymA10 TRP 165 HE3 -0.03 -0.04 -0.04 -0.04 7.59 7.43 1iymA10 TRP 165 HZ2 -0.17 0.05 0.03 -0.04 7.44 7.31 1iymA10 TRP 165 HZ3 -0.03 0.02 -0.01 -0.04 7.13 7.08 1iymA10 TRP 165 HH2 -0.07 0.01 0.01 -0.04 7.19 7.10 1iymA10 LEU 166 H 0.12 0.22 -0.57 -0.55 8.37 7.60 1iymA10 LEU 166 HA 0.05 0.36 0.52 -0.75 4.35 4.53 1iymA10 LEU 166 HB2 0.04 0.24 0.29 -0.04 1.64 2.17 1iymA10 LEU 166 HB3 0.02 -0.15 0.00 -0.04 1.64 1.47 1iymA10 LEU 166 HG 0.13 0.25 0.14 -0.04 1.64 2.12 1iymA10 LEU 166 HD13 0.06 -0.06 0.02 -0.04 0.93 0.91 1iymA10 LEU 166 HD23 0.10 -0.02 0.08 -0.04 0.89 1.01 1iymA10 GLY 167 H -0.03 0.24 -0.01 -0.55 8.43 8.09 1iymA10 GLY 167 HA2 -0.06 -0.05 0.26 -0.51 4.01 3.64 1iymA10 GLY 167 HA3 -0.10 0.07 0.28 -0.51 4.01 3.76 1iymA10 SER 168 H -0.09 -0.04 -0.83 -0.55 8.46 6.95 1iymA10 SER 168 HA -0.14 -0.09 0.29 -0.75 4.49 3.80 1iymA10 SER 168 HB2 -0.22 -0.00 0.42 -0.04 3.95 4.10 1iymA10 SER 168 HB3 -0.40 0.09 0.14 -0.04 3.93 3.72 1iymA10 HIS 169 H -0.34 0.52 0.06 -0.55 8.41 8.10 1iymA10 HIS 169 HA -0.05 -0.03 0.51 -0.75 4.63 4.31 1iymA10 HIS 169 HB2 -0.28 0.27 0.24 -0.04 3.26 3.45 1iymA10 HIS 169 HB3 0.01 -0.11 -0.02 -0.04 3.20 3.04 1iymA10 HIS 169 HD2 -0.04 -0.04 -0.02 -0.04 6.97 6.83 1iymA10 HIS 169 HE1 -0.21 -0.01 0.00 -0.04 7.75 7.49 1iymA10 SER 170 H 0.07 0.20 0.16 -0.55 8.46 8.34 1iymA10 SER 170 HA 0.07 0.16 0.66 -0.75 4.49 4.63 1iymA10 SER 170 HB2 0.04 -0.06 0.20 -0.04 3.95 4.08 1iymA10 SER 170 HB3 0.02 0.06 0.07 -0.04 3.93 4.05 1iymA10 THR 171 H 0.16 0.42 -0.69 -0.55 8.28 7.61 1iymA10 THR 171 HA 0.07 0.02 0.60 -0.75 4.39 4.33 1iymA10 THR 171 HB 0.07 -0.19 -0.40 -0.04 4.32 3.76 1iymA10 THR 171 HG23 0.07 0.07 -0.17 -0.04 1.22 1.14 1iymA10 CYS 172 H 0.05 0.14 -0.26 -0.55 8.50 7.88 1iymA10 CYS 172 HA -0.15 0.17 0.43 -0.75 4.58 4.28 1iymA10 CYS 172 HB2 0.08 0.32 0.19 -0.04 2.97 3.52 1iymA10 CYS 172 HB3 0.06 -0.58 0.25 -0.04 2.97 2.66 1iymA10 PRO 173 HA -0.24 0.23 0.35 -0.51 4.44 4.26 1iymA10 PRO 173 HB2 -2.02 0.02 -0.13 -0.04 2.28 0.10 1iymA10 PRO 173 HB3 -4.10 0.15 0.02 -0.04 2.02 -1.94 1iymA10 PRO 173 HG2 -2.98 -0.10 0.03 -0.04 2.03 -1.06 1iymA10 PRO 173 HG3 -1.41 0.05 0.02 -0.04 2.03 0.66 1iymA10 PRO 173 HD2 -1.45 -0.02 0.20 -0.04 3.68 2.36 1iymA10 PRO 173 HD3 -0.66 0.33 0.22 -0.04 3.65 3.50 1iymA10 LEU 174 H -0.53 -0.02 -0.11 -0.55 8.37 7.17 1iymA10 LEU 174 HA -0.25 0.28 0.73 -0.75 4.35 4.36 1iymA10 LEU 174 HB2 0.09 -0.08 0.08 -0.04 1.64 1.68 1iymA10 LEU 174 HB3 -0.33 -0.09 0.06 -0.04 1.64 1.24 1iymA10 LEU 174 HG -0.18 0.07 -0.02 -0.04 1.64 1.47 1iymA10 LEU 174 HD13 -0.12 0.01 0.05 -0.04 0.93 0.82 1iymA10 LEU 174 HD23 -0.37 -0.01 0.01 -0.04 0.89 0.47 1iymA10 CYS 175 H 0.01 -0.18 -0.09 -0.55 8.50 7.69 1iymA10 CYS 175 HA 0.03 0.32 0.91 -0.75 4.58 5.08 1iymA10 CYS 175 HB2 0.13 0.10 0.01 -0.04 2.97 3.17 1iymA10 CYS 175 HB3 0.34 -0.02 -0.03 -0.04 2.97 3.22 1iymA10 ARG 176 H 0.05 -0.25 0.02 -0.55 8.46 7.73 1iymA10 ARG 176 HA 0.05 0.28 0.24 -0.75 4.34 4.14 1iymA10 ARG 176 HB2 0.03 0.21 0.51 -0.04 1.90 2.60 1iymA10 ARG 176 HB3 0.02 -0.10 0.19 -0.04 1.80 1.88 1iymA10 ARG 176 HG2 0.04 0.07 -0.22 -0.04 1.67 1.52 1iymA10 ARG 176 HG3 0.02 0.06 -0.90 -0.04 1.67 0.81 1iymA10 ARG 176 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1iymA10 ARG 176 HD3 -0.04 -0.08 -0.03 -0.04 3.22 3.04 1iymA10 LEU 177 H 0.07 -0.13 0.11 -0.55 8.37 7.88 1iymA10 LEU 177 HA 0.04 0.21 0.73 -0.75 4.35 4.58 1iymA10 LEU 177 HB2 0.07 -0.19 0.20 -0.04 1.64 1.68 1iymA10 LEU 177 HB3 0.04 0.11 0.06 -0.04 1.64 1.81 1iymA10 LEU 177 HG 0.06 -0.04 -0.23 -0.04 1.64 1.39 1iymA10 LEU 177 HD13 0.03 0.00 -0.13 -0.04 0.93 0.80 1iymA10 LEU 177 HD23 0.03 0.05 -0.05 -0.04 0.89 0.88 1iymA10 THR 178 H 0.04 0.24 0.15 -0.55 8.28 8.16 1iymA10 THR 178 HA 0.05 0.01 0.45 -0.75 4.39 4.15 1iymA10 THR 178 HB 0.04 0.04 0.15 -0.04 4.32 4.51 1iymA10 THR 178 HG23 0.03 -0.00 0.07 -0.04 1.22 1.28 1iymA10 VAL 179 H 0.05 0.18 0.25 -0.55 8.24 8.18 1iymA10 VAL 179 HA 0.05 0.06 0.81 -0.75 4.13 4.29 1iymA10 VAL 179 HB 0.05 0.00 0.06 -0.04 2.12 2.19 1iymA10 VAL 179 HG13 0.06 -0.02 0.05 -0.04 0.97 1.02 1iymA10 VAL 179 HG23 0.06 0.02 -0.07 -0.04 0.95 0.92 1iymA10 VAL 180 H 0.04 0.02 0.14 -0.55 8.24 7.88 1iymA10 VAL 180 HA 0.03 0.08 0.53 -0.75 4.13 4.00 1iymA10 VAL 180 HB 0.02 -0.01 0.04 -0.04 2.12 2.12 1iymA10 VAL 180 HG13 0.03 0.00 0.03 -0.04 0.97 0.99 1iymA10 VAL 180 HG23 0.03 0.01 0.07 -0.04 0.95 1.02 1iymA10 VAL 181 H 0.02 0.09 0.07 -0.55 8.24 7.86 1iymA10 VAL 181 HA 0.02 0.26 0.66 -0.75 4.13 4.31 1iymA10 VAL 181 HB 0.02 0.06 -0.07 -0.04 2.12 2.08 1iymA10 VAL 181 HG13 0.01 -0.01 0.06 -0.04 0.97 1.00 1iymA10 VAL 181 HG23 0.01 0.01 0.02 -0.04 0.95 0.95