============================================================================= 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 1.163 -2.799 -7.654 -99.200 -91.000 HIS 29 0.900 0.146 6.342 -3.594 -99.200 -91.000 PHE 31 1.000 0.062 1.487 -0.251 -99.200 -91.000 HIS 32 0.900 5.272 -5.506 1.211 -99.200 -91.000 TRP 39 1.040 -3.839 1.245 5.919 -99.200 -91.000 TRP6 39 1.020 -2.594 2.706 7.356 -99.200 -91.000 HIS 43 0.900 -8.644 3.155 9.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iymA6 ALA 127 HA -0.00 -0.07 0.20 -0.75 4.34 3.71 1iymA6 ALA 127 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.38 1iymA6 MET 128 H -0.00 0.15 0.09 -0.55 8.47 8.16 1iymA6 MET 128 HA -0.00 0.17 0.90 -0.75 4.52 4.83 1iymA6 MET 128 HB2 -0.01 -0.04 -0.06 -0.04 2.15 2.00 1iymA6 MET 128 HB3 -0.00 -0.00 0.00 -0.04 2.03 1.99 1iymA6 MET 128 HG2 -0.00 -0.02 -0.10 -0.04 2.63 2.47 1iymA6 MET 128 HG3 -0.00 0.18 -0.68 -0.04 2.56 2.02 1iymA6 MET 128 HE3 -0.00 0.05 -0.08 -0.04 2.10 2.03 1iymA6 ASP 129 H -0.01 0.14 0.09 -0.55 8.40 8.07 1iymA6 ASP 129 HA -0.01 0.04 0.45 -0.75 4.63 4.36 1iymA6 ASP 129 HB2 -0.01 -0.03 0.18 -0.04 2.71 2.81 1iymA6 ASP 129 HB3 -0.01 0.03 0.00 -0.04 2.70 2.69 1iymA6 ASP 130 H -0.01 0.15 0.29 -0.55 8.40 8.28 1iymA6 ASP 130 HA -0.01 0.10 0.75 -0.75 4.63 4.72 1iymA6 ASP 130 HB2 -0.02 -0.08 0.03 -0.04 2.71 2.60 1iymA6 ASP 130 HB3 -0.01 0.05 0.03 -0.04 2.70 2.73 1iymA6 GLY 131 H -0.02 0.06 0.02 -0.55 8.43 7.94 1iymA6 GLY 131 HA2 -0.02 0.21 0.69 -0.51 4.01 4.39 1iymA6 GLY 131 HA3 -0.02 -0.05 0.37 -0.51 4.01 3.80 1iymA6 VAL 132 H -0.04 0.14 0.12 -0.55 8.24 7.91 1iymA6 VAL 132 HA -0.09 0.20 0.91 -0.75 4.13 4.40 1iymA6 VAL 132 HB -0.11 -0.03 0.18 -0.04 2.12 2.12 1iymA6 VAL 132 HG13 -0.27 -0.03 0.04 -0.04 0.97 0.66 1iymA6 VAL 132 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.81 1iymA6 GLU 133 H -0.13 0.24 0.06 -0.55 8.60 8.22 1iymA6 GLU 133 HA -0.08 0.11 0.77 -0.75 4.29 4.34 1iymA6 GLU 133 HB2 -0.07 0.03 0.04 -0.04 2.09 2.04 1iymA6 GLU 133 HB3 -0.06 0.07 -0.18 -0.04 1.99 1.78 1iymA6 GLU 133 HG2 -0.03 0.07 -0.10 -0.04 2.34 2.23 1iymA6 GLU 133 HG3 -0.04 -0.01 -0.15 -0.04 2.34 2.10 1iymA6 CYS 134 H -0.08 0.21 0.04 -0.55 8.50 8.12 1iymA6 CYS 134 HA -0.07 0.08 0.43 -0.75 4.58 4.27 1iymA6 CYS 134 HB2 -0.05 0.24 0.20 -0.04 2.97 3.32 1iymA6 CYS 134 HB3 0.05 -0.25 0.29 -0.04 2.97 3.03 1iymA6 ALA 135 H 0.17 0.15 0.23 -0.55 8.40 8.40 1iymA6 ALA 135 HA -0.08 0.15 0.33 -0.75 4.34 3.98 1iymA6 ALA 135 HB3 -0.22 0.02 -0.01 -0.04 1.41 1.16 1iymA6 VAL 136 H -0.02 -0.25 -0.68 -0.55 8.24 6.73 1iymA6 VAL 136 HA -0.00 0.32 0.74 -0.75 4.13 4.44 1iymA6 VAL 136 HB 0.05 -0.30 0.09 -0.04 2.12 1.92 1iymA6 VAL 136 HG13 0.14 0.05 -0.12 -0.04 0.97 1.00 1iymA6 VAL 136 HG23 -0.15 0.02 -0.19 -0.04 0.95 0.59 1iymA6 CYS 137 H 0.08 -0.12 0.07 -0.55 8.50 7.99 1iymA6 CYS 137 HA 0.04 0.29 0.71 -0.75 4.58 4.87 1iymA6 CYS 137 HB2 0.02 0.10 0.07 -0.04 2.97 3.12 1iymA6 CYS 137 HB3 0.05 -0.06 0.06 -0.04 2.97 2.98 1iymA6 LEU 138 H 0.04 -0.03 -0.08 -0.55 8.37 7.75 1iymA6 LEU 138 HA -0.00 0.02 0.23 -0.75 4.35 3.85 1iymA6 LEU 138 HB2 0.01 0.18 0.12 -0.04 1.64 1.90 1iymA6 LEU 138 HB3 -0.00 -0.07 0.07 -0.04 1.64 1.60 1iymA6 LEU 138 HG 0.01 -0.13 -0.92 -0.04 1.64 0.55 1iymA6 LEU 138 HD13 0.01 0.01 -0.15 -0.04 0.93 0.75 1iymA6 LEU 138 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.65 1iymA6 ALA 139 H 0.08 -0.09 -0.16 -0.55 8.40 7.69 1iymA6 ALA 139 HA 0.03 0.24 0.89 -0.75 4.34 4.75 1iymA6 ALA 139 HB3 0.07 0.01 -0.05 -0.04 1.41 1.39 1iymA6 GLU 140 H 0.02 0.19 0.09 -0.55 8.60 8.36 1iymA6 GLU 140 HA -0.00 0.01 0.35 -0.75 4.29 3.89 1iymA6 GLU 140 HB2 0.01 0.06 -0.07 -0.04 2.09 2.05 1iymA6 GLU 140 HB3 0.00 0.04 0.10 -0.04 1.99 2.09 1iymA6 GLU 140 HG2 0.02 -0.11 0.13 -0.04 2.34 2.35 1iymA6 GLU 140 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.31 1iymA6 LEU 141 H -0.03 0.12 0.23 -0.55 8.37 8.14 1iymA6 LEU 141 HA 0.08 -0.04 0.43 -0.75 4.35 4.07 1iymA6 LEU 141 HB2 -0.06 -0.01 0.24 -0.04 1.64 1.76 1iymA6 LEU 141 HB3 -0.07 0.02 0.06 -0.04 1.64 1.62 1iymA6 LEU 141 HG -0.26 0.02 0.12 -0.04 1.64 1.47 1iymA6 LEU 141 HD13 -0.22 0.05 0.00 -0.04 0.93 0.71 1iymA6 LEU 141 HD23 -0.74 -0.02 -0.12 -0.04 0.89 -0.03 1iymA6 GLU 142 H 0.12 0.13 0.31 -0.55 8.60 8.61 1iymA6 GLU 142 HA 0.03 0.10 0.58 -0.75 4.29 4.25 1iymA6 GLU 142 HB2 0.04 -0.02 0.11 -0.04 2.09 2.18 1iymA6 GLU 142 HB3 0.03 -0.03 0.15 -0.04 1.99 2.10 1iymA6 GLU 142 HG2 0.03 0.13 -0.10 -0.04 2.34 2.36 1iymA6 GLU 142 HG3 0.02 -0.02 0.03 -0.04 2.34 2.34 1iymA6 ASP 143 H 0.03 0.09 0.15 -0.55 8.40 8.13 1iymA6 ASP 143 HA 0.04 0.10 0.57 -0.75 4.63 4.58 1iymA6 ASP 143 HB2 0.02 0.03 0.06 -0.04 2.71 2.77 1iymA6 ASP 143 HB3 0.02 -0.02 0.15 -0.04 2.70 2.81 1iymA6 GLY 144 H 0.03 0.17 0.19 -0.55 8.43 8.27 1iymA6 GLY 144 HA2 0.02 0.02 0.36 -0.51 4.01 3.90 1iymA6 GLY 144 HA3 0.02 0.14 0.61 -0.51 4.01 4.27 1iymA6 GLU 145 H 0.05 0.05 -0.28 -0.55 8.60 7.87 1iymA6 GLU 145 HA 0.04 0.22 0.84 -0.75 4.29 4.64 1iymA6 GLU 145 HB2 0.12 0.23 -0.03 -0.04 2.09 2.37 1iymA6 GLU 145 HB3 0.19 -0.23 0.07 -0.04 1.99 1.99 1iymA6 GLU 145 HG2 0.01 0.13 -0.25 -0.04 2.34 2.20 1iymA6 GLU 145 HG3 0.04 0.03 -0.09 -0.04 2.34 2.28 1iymA6 GLU 146 H 0.09 0.03 0.07 -0.55 8.60 8.24 1iymA6 GLU 146 HA 0.05 0.25 0.90 -0.75 4.29 4.74 1iymA6 GLU 146 HB2 0.04 -0.12 0.24 -0.04 2.09 2.21 1iymA6 GLU 146 HB3 0.04 0.10 0.12 -0.04 1.99 2.22 1iymA6 GLU 146 HG2 0.04 0.06 -0.08 -0.04 2.34 2.31 1iymA6 GLU 146 HG3 0.04 0.04 -0.91 -0.04 2.34 1.47 1iymA6 ALA 147 H 0.01 0.16 -0.03 -0.55 8.40 7.99 1iymA6 ALA 147 HA -0.11 -0.14 0.67 -0.75 4.34 4.01 1iymA6 ALA 147 HB3 -0.41 -0.05 0.03 -0.04 1.41 0.94 1iymA6 ARG 148 H -0.32 0.33 0.09 -0.55 8.46 8.01 1iymA6 ARG 148 HA -0.09 0.17 0.80 -0.75 4.34 4.47 1iymA6 ARG 148 HB2 0.00 -0.08 -0.02 -0.04 1.90 1.76 1iymA6 ARG 148 HB3 0.02 0.08 -0.05 -0.04 1.80 1.81 1iymA6 ARG 148 HG2 0.00 0.22 -0.34 -0.04 1.67 1.51 1iymA6 ARG 148 HG3 -0.00 -0.13 -0.51 -0.04 1.67 0.98 1iymA6 ARG 148 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.16 1iymA6 ARG 148 HD3 0.04 0.00 -0.09 -0.04 3.22 3.13 1iymA6 PHE 149 H 0.24 0.18 0.09 -0.55 8.34 8.29 1iymA6 PHE 149 HA 0.06 0.32 0.69 -0.75 4.62 4.93 1iymA6 PHE 149 HB2 0.00 -0.00 -0.02 -0.04 3.15 3.09 1iymA6 PHE 149 HB3 -0.01 0.18 -0.02 -0.04 3.06 3.16 1iymA6 PHE 149 HD2 -0.03 0.14 -0.00 -0.04 7.28 7.34 1iymA6 PHE 149 HE2 -0.05 0.02 -0.06 -0.04 7.38 7.25 1iymA6 PHE 149 HZ -0.04 -0.00 -0.07 -0.04 7.32 7.17 1iymA6 LEU 150 H 0.20 0.11 0.00 -0.55 8.37 8.13 1iymA6 LEU 150 HA 0.11 0.28 0.79 -0.75 4.35 4.76 1iymA6 LEU 150 HB2 0.12 -0.31 0.11 -0.04 1.64 1.52 1iymA6 LEU 150 HB3 0.09 0.11 0.12 -0.04 1.64 1.92 1iymA6 LEU 150 HG 0.23 0.08 0.01 -0.04 1.64 1.91 1iymA6 LEU 150 HD13 0.08 0.01 -0.05 -0.04 0.93 0.92 1iymA6 LEU 150 HD23 0.10 0.04 -0.44 -0.04 0.89 0.54 1iymA6 PRO 151 HA 0.03 0.16 0.41 -0.51 4.44 4.52 1iymA6 PRO 151 HB2 0.02 0.07 -0.03 -0.04 2.28 2.30 1iymA6 PRO 151 HB3 0.03 0.05 0.07 -0.04 2.02 2.13 1iymA6 PRO 151 HG2 0.04 0.06 0.16 -0.04 2.03 2.25 1iymA6 PRO 151 HG3 0.04 0.10 0.13 -0.04 2.03 2.26 1iymA6 PRO 151 HD2 0.06 0.09 0.26 -0.04 3.68 4.04 1iymA6 PRO 151 HD3 0.07 0.23 0.25 -0.04 3.65 4.16 1iymA6 ARG 152 H 0.03 0.16 0.03 -0.55 8.46 8.14 1iymA6 ARG 152 HA 0.01 0.09 0.36 -0.75 4.34 4.04 1iymA6 ARG 152 HB2 0.03 -0.17 0.07 -0.04 1.90 1.79 1iymA6 ARG 152 HB3 0.02 0.02 0.02 -0.04 1.80 1.82 1iymA6 ARG 152 HG2 0.03 -0.04 0.07 -0.04 1.67 1.69 1iymA6 ARG 152 HG3 0.04 0.10 0.09 -0.04 1.67 1.86 1iymA6 ARG 152 HD2 0.04 0.07 -0.37 -0.04 3.22 2.92 1iymA6 ARG 152 HD3 0.03 -0.09 -0.00 -0.04 3.22 3.11 1iymA6 CYS 153 H 0.01 -0.13 -0.33 -0.55 8.50 7.50 1iymA6 CYS 153 HA -0.10 0.30 0.91 -0.75 4.58 4.94 1iymA6 CYS 153 HB2 -0.59 0.01 -0.02 -0.04 2.97 2.33 1iymA6 CYS 153 HB3 -0.12 0.09 -0.04 -0.04 2.97 2.85 1iymA6 GLY 154 H 0.00 -0.14 0.05 -0.55 8.43 7.80 1iymA6 GLY 154 HA2 0.09 0.25 0.35 -0.51 4.01 4.19 1iymA6 GLY 154 HA3 -0.01 0.24 0.85 -0.51 4.01 4.58 1iymA6 HIS 155 H -0.13 -0.06 -0.05 -0.55 8.41 7.62 1iymA6 HIS 155 HA -0.13 0.08 0.35 -0.75 4.63 4.17 1iymA6 HIS 155 HB2 0.35 -0.13 0.17 -0.04 3.26 3.60 1iymA6 HIS 155 HB3 -0.36 0.04 -0.03 -0.04 3.20 2.81 1iymA6 HIS 155 HD2 0.14 -0.19 0.05 -0.04 6.97 6.93 1iymA6 HIS 155 HE1 0.00 0.09 -0.03 -0.04 7.75 7.76 1iymA6 GLY 156 H -0.17 0.11 0.22 -0.55 8.43 8.04 1iymA6 GLY 156 HA2 -0.55 0.25 0.68 -0.51 4.01 3.88 1iymA6 GLY 156 HA3 -0.55 0.01 0.29 -0.51 4.01 3.24 1iymA6 PHE 157 H -0.24 0.53 0.24 -0.55 8.34 8.31 1iymA6 PHE 157 HA -0.28 0.14 0.84 -0.75 4.62 4.56 1iymA6 PHE 157 HB2 -0.16 0.16 0.10 -0.04 3.15 3.21 1iymA6 PHE 157 HB3 -0.17 -0.20 0.18 -0.04 3.06 2.84 1iymA6 PHE 157 HD2 -0.19 0.03 0.03 -0.04 7.28 7.11 1iymA6 PHE 157 HE2 -0.15 0.02 -0.00 -0.04 7.38 7.21 1iymA6 PHE 157 HZ -0.27 -0.08 0.01 -0.04 7.32 6.94 1iymA6 HIS 158 H 0.11 0.05 0.19 -0.55 8.41 8.21 1iymA6 HIS 158 HA -0.04 0.22 0.72 -0.75 4.63 4.77 1iymA6 HIS 158 HB2 0.02 -0.06 0.23 -0.04 3.26 3.41 1iymA6 HIS 158 HB3 0.01 -0.19 0.12 -0.04 3.20 3.11 1iymA6 HIS 158 HD2 -0.02 -0.06 0.00 -0.04 6.97 6.85 1iymA6 HIS 158 HE1 -0.02 0.22 -0.04 -0.04 7.75 7.87 1iymA6 ALA 159 H 0.13 0.17 0.06 -0.55 8.40 8.21 1iymA6 ALA 159 HA 0.05 0.12 0.47 -0.75 4.34 4.23 1iymA6 ALA 159 HB3 0.04 -0.01 0.16 -0.04 1.41 1.56 1iymA6 GLU 160 H 0.09 -0.05 -0.14 -0.55 8.60 7.96 1iymA6 GLU 160 HA 0.04 0.23 0.60 -0.75 4.29 4.41 1iymA6 GLU 160 HB2 -0.02 -0.12 0.13 -0.04 2.09 2.04 1iymA6 GLU 160 HB3 0.01 0.10 0.01 -0.04 1.99 2.06 1iymA6 GLU 160 HG2 0.02 0.08 -0.05 -0.04 2.34 2.35 1iymA6 GLU 160 HG3 -0.00 -0.06 0.05 -0.04 2.34 2.28 1iymA6 CYS 161 H 0.12 -0.00 -0.03 -0.55 8.50 8.04 1iymA6 CYS 161 HA 0.09 0.18 0.41 -0.75 4.58 4.51 1iymA6 CYS 161 HB2 0.16 -0.13 0.12 -0.04 2.97 3.08 1iymA6 CYS 161 HB3 0.11 0.06 0.06 -0.04 2.97 3.16 1iymA6 VAL 162 H 0.11 0.26 -0.27 -0.55 8.24 7.79 1iymA6 VAL 162 HA 0.02 0.03 0.35 -0.75 4.13 3.78 1iymA6 VAL 162 HB 0.06 -0.06 0.10 -0.04 2.12 2.19 1iymA6 VAL 162 HG13 0.06 -0.06 -0.14 -0.04 0.97 0.78 1iymA6 VAL 162 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.90 1iymA6 ASP 163 H 0.08 0.12 -0.75 -0.55 8.40 7.30 1iymA6 ASP 163 HA 0.07 0.09 0.53 -0.75 4.63 4.56 1iymA6 ASP 163 HB2 0.05 0.09 0.26 -0.04 2.71 3.08 1iymA6 ASP 163 HB3 0.04 -0.04 0.02 -0.04 2.70 2.68 1iymA6 MET 164 H 0.08 0.50 0.04 -0.55 8.47 8.54 1iymA6 MET 164 HA 0.04 0.02 0.41 -0.75 4.52 4.24 1iymA6 MET 164 HB2 0.10 0.00 0.08 -0.04 2.15 2.30 1iymA6 MET 164 HB3 0.06 0.01 0.07 -0.04 2.03 2.12 1iymA6 MET 164 HG2 0.04 -0.03 0.09 -0.04 2.63 2.69 1iymA6 MET 164 HG3 0.05 -0.07 -0.01 -0.04 2.56 2.49 1iymA6 MET 164 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.05 1iymA6 TRP 165 H 0.23 0.25 -0.68 -0.55 7.97 7.23 1iymA6 TRP 165 HA -0.04 0.07 0.45 -0.75 4.62 4.34 1iymA6 TRP 165 HB2 -0.08 -0.10 0.00 -0.04 3.23 3.01 1iymA6 TRP 165 HB3 -0.10 0.06 0.04 -0.04 3.23 3.19 1iymA6 TRP 165 HD1 -0.13 0.14 -0.24 -0.04 7.22 6.95 1iymA6 TRP 165 HE1 -0.16 -0.00 -0.25 -0.04 10.20 9.74 1iymA6 TRP 165 HE3 -0.08 -0.04 -0.04 -0.04 7.59 7.39 1iymA6 TRP 165 HZ2 -0.19 0.03 0.01 -0.04 7.44 7.25 1iymA6 TRP 165 HZ3 -0.08 0.02 -0.00 -0.04 7.13 7.02 1iymA6 TRP 165 HH2 -0.13 0.01 0.01 -0.04 7.19 7.05 1iymA6 LEU 166 H 0.13 0.21 -0.43 -0.55 8.37 7.73 1iymA6 LEU 166 HA 0.08 0.33 0.44 -0.75 4.35 4.44 1iymA6 LEU 166 HB2 0.04 0.26 0.26 -0.04 1.64 2.16 1iymA6 LEU 166 HB3 0.02 -0.15 -0.04 -0.04 1.64 1.42 1iymA6 LEU 166 HG 0.09 0.24 0.19 -0.04 1.64 2.12 1iymA6 LEU 166 HD13 0.04 -0.05 0.02 -0.04 0.93 0.90 1iymA6 LEU 166 HD23 0.08 -0.01 0.04 -0.04 0.89 0.96 1iymA6 GLY 167 H -0.02 0.21 -0.20 -0.55 8.43 7.87 1iymA6 GLY 167 HA2 -0.05 -0.07 0.27 -0.51 4.01 3.65 1iymA6 GLY 167 HA3 -0.07 0.08 0.26 -0.51 4.01 3.77 1iymA6 SER 168 H -0.06 0.00 -0.39 -0.55 8.46 7.47 1iymA6 SER 168 HA -0.12 -0.09 0.32 -0.75 4.49 3.86 1iymA6 SER 168 HB2 -0.23 -0.11 0.10 -0.04 3.95 3.67 1iymA6 SER 168 HB3 -0.16 -0.05 -0.25 -0.04 3.93 3.43 1iymA6 HIS 169 H -0.14 0.50 -0.31 -0.55 8.41 7.92 1iymA6 HIS 169 HA -0.06 -0.09 0.50 -0.75 4.63 4.22 1iymA6 HIS 169 HB2 -0.36 0.27 0.19 -0.04 3.26 3.33 1iymA6 HIS 169 HB3 -0.05 -0.15 0.00 -0.04 3.20 2.96 1iymA6 HIS 169 HD2 -0.07 -0.06 -0.00 -0.04 6.97 6.79 1iymA6 HIS 169 HE1 -0.24 -0.03 0.07 -0.04 7.75 7.50 1iymA6 SER 170 H 0.02 0.17 0.17 -0.55 8.46 8.27 1iymA6 SER 170 HA 0.06 0.20 0.73 -0.75 4.49 4.73 1iymA6 SER 170 HB2 0.01 0.05 0.17 -0.04 3.95 4.14 1iymA6 SER 170 HB3 0.03 -0.11 0.27 -0.04 3.93 4.07 1iymA6 THR 171 H 0.16 0.33 -0.67 -0.55 8.28 7.55 1iymA6 THR 171 HA 0.08 0.07 0.71 -0.75 4.39 4.50 1iymA6 THR 171 HB 0.10 -0.21 -0.33 -0.04 4.32 3.84 1iymA6 THR 171 HG23 0.07 0.04 -0.19 -0.04 1.22 1.10 1iymA6 CYS 172 H 0.07 0.07 -0.21 -0.55 8.50 7.89 1iymA6 CYS 172 HA -0.16 0.19 0.43 -0.75 4.58 4.29 1iymA6 CYS 172 HB2 0.10 0.22 0.17 -0.04 2.97 3.41 1iymA6 CYS 172 HB3 0.09 -0.55 0.26 -0.04 2.97 2.73 1iymA6 PRO 173 HA -0.27 0.23 0.33 -0.51 4.44 4.22 1iymA6 PRO 173 HB2 -1.96 0.01 -0.13 -0.04 2.28 0.17 1iymA6 PRO 173 HB3 -4.14 0.15 0.02 -0.04 2.02 -1.99 1iymA6 PRO 173 HG2 -2.63 -0.09 0.01 -0.04 2.03 -0.72 1iymA6 PRO 173 HG3 -1.34 0.05 0.02 -0.04 2.03 0.71 1iymA6 PRO 173 HD2 -1.58 -0.02 0.20 -0.04 3.68 2.24 1iymA6 PRO 173 HD3 -0.69 0.33 0.22 -0.04 3.65 3.47 1iymA6 LEU 174 H -0.38 -0.05 -0.18 -0.55 8.37 7.21 1iymA6 LEU 174 HA -0.21 0.32 0.85 -0.75 4.35 4.55 1iymA6 LEU 174 HB2 0.10 -0.07 0.04 -0.04 1.64 1.67 1iymA6 LEU 174 HB3 -0.21 -0.11 0.06 -0.04 1.64 1.35 1iymA6 LEU 174 HG -0.16 0.08 -0.05 -0.04 1.64 1.46 1iymA6 LEU 174 HD13 -0.12 0.02 0.04 -0.04 0.93 0.83 1iymA6 LEU 174 HD23 -0.50 -0.01 -0.03 -0.04 0.89 0.31 1iymA6 CYS 175 H 0.06 -0.19 -0.06 -0.55 8.50 7.75 1iymA6 CYS 175 HA 0.05 0.32 0.91 -0.75 4.58 5.11 1iymA6 CYS 175 HB2 0.15 0.10 -0.00 -0.04 2.97 3.18 1iymA6 CYS 175 HB3 0.35 -0.01 -0.03 -0.04 2.97 3.24 1iymA6 ARG 176 H 0.09 -0.25 0.05 -0.55 8.46 7.79 1iymA6 ARG 176 HA 0.10 0.23 0.25 -0.75 4.34 4.17 1iymA6 ARG 176 HB2 0.08 0.20 0.52 -0.04 1.90 2.65 1iymA6 ARG 176 HB3 0.10 -0.09 0.20 -0.04 1.80 1.96 1iymA6 ARG 176 HG2 0.15 0.04 -0.21 -0.04 1.67 1.62 1iymA6 ARG 176 HG3 0.08 -0.03 -1.07 -0.04 1.67 0.61 1iymA6 ARG 176 HD2 0.10 -0.08 -0.01 -0.04 3.22 3.18 1iymA6 ARG 176 HD3 0.11 -0.00 -0.10 -0.04 3.22 3.19 1iymA6 LEU 177 H 0.09 -0.11 0.11 -0.55 8.37 7.91 1iymA6 LEU 177 HA 0.06 0.24 0.74 -0.75 4.35 4.63 1iymA6 LEU 177 HB2 0.08 -0.19 0.20 -0.04 1.64 1.70 1iymA6 LEU 177 HB3 0.05 0.09 0.10 -0.04 1.64 1.84 1iymA6 LEU 177 HG 0.08 -0.04 -0.24 -0.04 1.64 1.40 1iymA6 LEU 177 HD13 0.04 0.00 -0.15 -0.04 0.93 0.78 1iymA6 LEU 177 HD23 0.04 0.05 -0.05 -0.04 0.89 0.88 1iymA6 THR 178 H 0.05 0.31 0.07 -0.55 8.28 8.16 1iymA6 THR 178 HA 0.06 -0.01 0.41 -0.75 4.39 4.10 1iymA6 THR 178 HB 0.04 0.04 0.11 -0.04 4.32 4.47 1iymA6 THR 178 HG23 0.03 0.02 0.05 -0.04 1.22 1.29 1iymA6 VAL 179 H 0.05 0.27 0.31 -0.55 8.24 8.32 1iymA6 VAL 179 HA 0.04 0.16 0.93 -0.75 4.13 4.51 1iymA6 VAL 179 HB 0.04 0.05 0.02 -0.04 2.12 2.19 1iymA6 VAL 179 HG13 0.05 -0.02 0.15 -0.04 0.97 1.11 1iymA6 VAL 179 HG23 0.06 0.06 -0.11 -0.04 0.95 0.91 1iymA6 VAL 180 H 0.03 0.03 0.13 -0.55 8.24 7.88 1iymA6 VAL 180 HA 0.02 0.14 0.92 -0.75 4.13 4.46 1iymA6 VAL 180 HB 0.02 0.09 -0.01 -0.04 2.12 2.18 1iymA6 VAL 180 HG13 0.02 0.02 -0.03 -0.04 0.97 0.93 1iymA6 VAL 180 HG23 0.02 -0.01 0.17 -0.04 0.95 1.09 1iymA6 VAL 181 H 0.02 0.12 0.03 -0.55 8.24 7.86 1iymA6 VAL 181 HA 0.01 0.25 0.71 -0.75 4.13 4.36 1iymA6 VAL 181 HB 0.02 0.04 -0.18 -0.04 2.12 1.96 1iymA6 VAL 181 HG13 0.01 0.02 0.02 -0.04 0.97 0.98 1iymA6 VAL 181 HG23 0.01 0.01 0.02 -0.04 0.95 0.94