============================================================================= 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 1.578 -2.432 -7.790 -99.200 -91.000 HIS 29 0.900 0.234 6.322 -3.498 -99.200 -91.000 PHE 31 1.000 0.158 1.489 -0.123 -99.200 -91.000 HIS 32 0.900 5.116 -5.723 1.238 -99.200 -91.000 TRP 39 1.040 -3.677 1.322 6.033 -99.200 -91.000 TRP6 39 1.020 -2.263 2.671 7.420 -99.200 -91.000 HIS 43 0.900 -8.515 4.285 8.717 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iymA4 ALA 127 HA -0.00 -0.00 0.18 -0.75 4.34 3.76 1iymA4 ALA 127 HB3 -0.00 0.00 0.03 -0.04 1.41 1.41 1iymA4 MET 128 H -0.00 0.07 -0.08 -0.55 8.47 7.92 1iymA4 MET 128 HA -0.00 0.02 0.40 -0.75 4.52 4.19 1iymA4 MET 128 HB2 -0.00 0.23 -0.17 -0.04 2.15 2.17 1iymA4 MET 128 HB3 -0.00 -0.07 0.05 -0.04 2.03 1.96 1iymA4 MET 128 HG2 -0.01 -0.05 0.01 -0.04 2.63 2.54 1iymA4 MET 128 HG3 -0.01 0.08 -0.03 -0.04 2.56 2.57 1iymA4 MET 128 HE3 0.00 -0.02 0.00 -0.04 2.10 2.05 1iymA4 ASP 129 H -0.01 0.10 0.06 -0.55 8.40 8.01 1iymA4 ASP 129 HA -0.00 0.08 0.39 -0.75 4.63 4.34 1iymA4 ASP 129 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.69 1iymA4 ASP 129 HB3 -0.01 0.00 -0.00 -0.04 2.70 2.65 1iymA4 ASP 130 H -0.01 0.12 0.08 -0.55 8.40 8.05 1iymA4 ASP 130 HA -0.01 0.18 0.77 -0.75 4.63 4.81 1iymA4 ASP 130 HB2 -0.00 -0.04 0.22 -0.04 2.71 2.85 1iymA4 ASP 130 HB3 -0.00 0.03 0.10 -0.04 2.70 2.78 1iymA4 GLY 131 H -0.02 0.24 -0.13 -0.55 8.43 7.97 1iymA4 GLY 131 HA2 -0.01 0.24 0.83 -0.51 4.01 4.56 1iymA4 GLY 131 HA3 -0.02 -0.03 0.25 -0.51 4.01 3.70 1iymA4 VAL 132 H -0.03 0.14 0.07 -0.55 8.24 7.88 1iymA4 VAL 132 HA -0.08 0.09 0.65 -0.75 4.13 4.04 1iymA4 VAL 132 HB -0.03 -0.01 0.25 -0.04 2.12 2.29 1iymA4 VAL 132 HG13 -0.04 0.02 0.07 -0.04 0.97 0.97 1iymA4 VAL 132 HG23 0.00 0.02 0.04 -0.04 0.95 0.97 1iymA4 GLU 133 H -0.14 0.29 0.18 -0.55 8.60 8.38 1iymA4 GLU 133 HA -0.09 0.14 0.81 -0.75 4.29 4.40 1iymA4 GLU 133 HB2 -0.07 0.06 -0.03 -0.04 2.09 2.00 1iymA4 GLU 133 HB3 -0.05 0.03 -0.20 -0.04 1.99 1.73 1iymA4 GLU 133 HG2 -0.03 0.08 -0.11 -0.04 2.34 2.24 1iymA4 GLU 133 HG3 -0.04 -0.01 -0.15 -0.04 2.34 2.10 1iymA4 CYS 134 H -0.06 0.18 0.01 -0.55 8.50 8.09 1iymA4 CYS 134 HA -0.01 0.14 0.64 -0.75 4.58 4.59 1iymA4 CYS 134 HB2 -0.04 0.26 0.15 -0.04 2.97 3.31 1iymA4 CYS 134 HB3 0.07 -0.25 0.31 -0.04 2.97 3.05 1iymA4 ALA 135 H 0.34 0.22 0.15 -0.55 8.40 8.57 1iymA4 ALA 135 HA -0.06 0.15 0.29 -0.75 4.34 3.97 1iymA4 ALA 135 HB3 -0.27 0.02 -0.05 -0.04 1.41 1.06 1iymA4 VAL 136 H -0.00 -0.25 -0.68 -0.55 8.24 6.76 1iymA4 VAL 136 HA 0.04 0.32 0.74 -0.75 4.13 4.48 1iymA4 VAL 136 HB 0.07 -0.31 0.09 -0.04 2.12 1.93 1iymA4 VAL 136 HG13 0.18 0.05 -0.11 -0.04 0.97 1.05 1iymA4 VAL 136 HG23 -0.08 0.02 -0.19 -0.04 0.95 0.66 1iymA4 CYS 137 H 0.10 -0.12 0.07 -0.55 8.50 8.00 1iymA4 CYS 137 HA 0.06 0.30 0.73 -0.75 4.58 4.91 1iymA4 CYS 137 HB2 0.03 0.10 0.08 -0.04 2.97 3.14 1iymA4 CYS 137 HB3 0.06 -0.06 0.05 -0.04 2.97 2.98 1iymA4 LEU 138 H 0.05 -0.02 -0.09 -0.55 8.37 7.77 1iymA4 LEU 138 HA 0.01 0.00 0.31 -0.75 4.35 3.92 1iymA4 LEU 138 HB2 0.02 0.18 0.10 -0.04 1.64 1.90 1iymA4 LEU 138 HB3 0.01 -0.05 0.09 -0.04 1.64 1.65 1iymA4 LEU 138 HG 0.03 -0.12 -0.81 -0.04 1.64 0.69 1iymA4 LEU 138 HD13 0.02 0.00 -0.14 -0.04 0.93 0.77 1iymA4 LEU 138 HD23 -0.00 0.02 -0.10 -0.04 0.89 0.77 1iymA4 ALA 139 H 0.10 -0.12 -0.18 -0.55 8.40 7.65 1iymA4 ALA 139 HA 0.04 0.23 0.80 -0.75 4.34 4.66 1iymA4 ALA 139 HB3 0.12 0.00 -0.04 -0.04 1.41 1.45 1iymA4 GLU 140 H 0.03 0.20 0.09 -0.55 8.60 8.38 1iymA4 GLU 140 HA -0.00 0.01 0.32 -0.75 4.29 3.86 1iymA4 GLU 140 HB2 0.02 -0.01 0.14 -0.04 2.09 2.20 1iymA4 GLU 140 HB3 0.01 0.03 -0.09 -0.04 1.99 1.90 1iymA4 GLU 140 HG2 -0.00 0.00 0.01 -0.04 2.34 2.31 1iymA4 GLU 140 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 1iymA4 LEU 141 H -0.04 0.16 0.21 -0.55 8.37 8.15 1iymA4 LEU 141 HA -0.02 -0.04 0.37 -0.75 4.35 3.92 1iymA4 LEU 141 HB2 -0.06 0.04 0.22 -0.04 1.64 1.79 1iymA4 LEU 141 HB3 -0.07 -0.03 0.01 -0.04 1.64 1.52 1iymA4 LEU 141 HG -0.25 0.01 0.03 -0.04 1.64 1.39 1iymA4 LEU 141 HD13 -0.21 -0.01 -0.15 -0.04 0.93 0.51 1iymA4 LEU 141 HD23 -0.56 -0.02 -0.19 -0.04 0.89 0.07 1iymA4 GLU 142 H 0.08 0.17 0.28 -0.55 8.60 8.58 1iymA4 GLU 142 HA 0.02 0.15 0.88 -0.75 4.29 4.59 1iymA4 GLU 142 HB2 0.04 0.02 0.06 -0.04 2.09 2.17 1iymA4 GLU 142 HB3 0.02 -0.01 0.08 -0.04 1.99 2.04 1iymA4 GLU 142 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.24 1iymA4 GLU 142 HG3 0.02 -0.01 -0.54 -0.04 2.34 1.77 1iymA4 ASP 143 H 0.02 0.11 0.14 -0.55 8.40 8.12 1iymA4 ASP 143 HA 0.03 0.00 0.42 -0.75 4.63 4.33 1iymA4 ASP 143 HB2 0.02 0.03 0.05 -0.04 2.71 2.77 1iymA4 ASP 143 HB3 0.02 0.00 0.11 -0.04 2.70 2.79 1iymA4 GLY 144 H 0.03 0.12 0.25 -0.55 8.43 8.28 1iymA4 GLY 144 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 1iymA4 GLY 144 HA3 0.02 0.22 0.87 -0.51 4.01 4.61 1iymA4 GLU 145 H 0.04 0.09 0.16 -0.55 8.60 8.35 1iymA4 GLU 145 HA 0.03 0.20 0.86 -0.75 4.29 4.63 1iymA4 GLU 145 HB2 0.16 0.15 -0.02 -0.04 2.09 2.34 1iymA4 GLU 145 HB3 0.27 -0.20 0.04 -0.04 1.99 2.06 1iymA4 GLU 145 HG2 -0.11 -0.09 0.01 -0.04 2.34 2.11 1iymA4 GLU 145 HG3 0.01 0.21 -0.48 -0.04 2.34 2.04 1iymA4 GLU 146 H 0.08 0.07 0.09 -0.55 8.60 8.30 1iymA4 GLU 146 HA 0.02 0.28 0.96 -0.75 4.29 4.80 1iymA4 GLU 146 HB2 0.03 -0.12 0.23 -0.04 2.09 2.19 1iymA4 GLU 146 HB3 0.02 0.09 0.11 -0.04 1.99 2.17 1iymA4 GLU 146 HG2 0.02 0.08 -0.04 -0.04 2.34 2.36 1iymA4 GLU 146 HG3 0.02 -0.06 -0.42 -0.04 2.34 1.84 1iymA4 ALA 147 H -0.05 0.22 -0.07 -0.55 8.40 7.95 1iymA4 ALA 147 HA -0.13 -0.15 0.77 -0.75 4.34 4.09 1iymA4 ALA 147 HB3 -0.43 -0.05 -0.06 -0.04 1.41 0.83 1iymA4 ARG 148 H -0.18 0.26 -0.04 -0.55 8.46 7.95 1iymA4 ARG 148 HA -0.15 0.18 0.89 -0.75 4.34 4.51 1iymA4 ARG 148 HB2 0.01 -0.06 0.01 -0.04 1.90 1.81 1iymA4 ARG 148 HB3 0.01 0.08 -0.04 -0.04 1.80 1.80 1iymA4 ARG 148 HG2 -0.03 0.10 -0.32 -0.04 1.67 1.39 1iymA4 ARG 148 HG3 -0.01 -0.08 -0.25 -0.04 1.67 1.29 1iymA4 ARG 148 HD2 0.03 -0.00 -0.02 -0.04 3.22 3.18 1iymA4 ARG 148 HD3 0.02 0.03 -0.05 -0.04 3.22 3.18 1iymA4 PHE 149 H -0.02 0.16 0.09 -0.55 8.34 8.02 1iymA4 PHE 149 HA 0.03 0.21 0.55 -0.75 4.62 4.65 1iymA4 PHE 149 HB2 -0.00 -0.02 0.04 -0.04 3.15 3.13 1iymA4 PHE 149 HB3 -0.01 0.10 0.01 -0.04 3.06 3.11 1iymA4 PHE 149 HD2 -0.04 0.17 -0.05 -0.04 7.28 7.32 1iymA4 PHE 149 HE2 -0.07 -0.02 -0.01 -0.04 7.38 7.25 1iymA4 PHE 149 HZ -0.06 -0.01 -0.05 -0.04 7.32 7.17 1iymA4 LEU 150 H 0.21 0.10 -0.03 -0.55 8.37 8.10 1iymA4 LEU 150 HA 0.10 0.26 0.78 -0.75 4.35 4.75 1iymA4 LEU 150 HB2 0.12 -0.38 0.11 -0.04 1.64 1.45 1iymA4 LEU 150 HB3 0.09 0.10 0.13 -0.04 1.64 1.93 1iymA4 LEU 150 HG 0.27 0.20 0.04 -0.04 1.64 2.11 1iymA4 LEU 150 HD13 0.14 -0.03 0.03 -0.04 0.93 1.03 1iymA4 LEU 150 HD23 0.11 0.03 -0.30 -0.04 0.89 0.68 1iymA4 PRO 151 HA 0.03 0.16 0.43 -0.51 4.44 4.55 1iymA4 PRO 151 HB2 0.02 0.07 -0.01 -0.04 2.28 2.31 1iymA4 PRO 151 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 1iymA4 PRO 151 HG2 0.03 0.07 0.22 -0.04 2.03 2.31 1iymA4 PRO 151 HG3 0.04 0.13 0.17 -0.04 2.03 2.32 1iymA4 PRO 151 HD2 0.06 0.08 0.28 -0.04 3.68 4.06 1iymA4 PRO 151 HD3 0.06 0.22 0.27 -0.04 3.65 4.16 1iymA4 ARG 152 H 0.03 0.18 0.07 -0.55 8.46 8.19 1iymA4 ARG 152 HA 0.01 0.09 0.37 -0.75 4.34 4.05 1iymA4 ARG 152 HB2 0.03 -0.16 0.07 -0.04 1.90 1.80 1iymA4 ARG 152 HB3 0.02 0.01 0.02 -0.04 1.80 1.80 1iymA4 ARG 152 HG2 0.02 -0.05 0.06 -0.04 1.67 1.66 1iymA4 ARG 152 HG3 0.04 0.23 0.12 -0.04 1.67 2.01 1iymA4 ARG 152 HD2 0.03 -0.05 -0.40 -0.04 3.22 2.77 1iymA4 ARG 152 HD3 0.03 -0.08 -0.01 -0.04 3.22 3.12 1iymA4 CYS 153 H 0.00 -0.12 -0.29 -0.55 8.50 7.54 1iymA4 CYS 153 HA -0.10 0.30 0.91 -0.75 4.58 4.94 1iymA4 CYS 153 HB2 -0.61 0.01 -0.02 -0.04 2.97 2.31 1iymA4 CYS 153 HB3 -0.13 0.09 -0.04 -0.04 2.97 2.85 1iymA4 GLY 154 H -0.00 -0.13 0.04 -0.55 8.43 7.79 1iymA4 GLY 154 HA2 0.07 0.27 0.37 -0.51 4.01 4.21 1iymA4 GLY 154 HA3 -0.05 0.25 0.85 -0.51 4.01 4.56 1iymA4 HIS 155 H -0.11 -0.07 -0.04 -0.55 8.41 7.64 1iymA4 HIS 155 HA -0.10 0.08 0.35 -0.75 4.63 4.21 1iymA4 HIS 155 HB2 0.36 -0.13 0.17 -0.04 3.26 3.63 1iymA4 HIS 155 HB3 -0.33 0.06 -0.00 -0.04 3.20 2.89 1iymA4 HIS 155 HD2 0.15 -0.20 0.06 -0.04 6.97 6.94 1iymA4 HIS 155 HE1 0.01 0.09 -0.05 -0.04 7.75 7.76 1iymA4 GLY 156 H -0.07 0.10 0.22 -0.55 8.43 8.14 1iymA4 GLY 156 HA2 -0.32 0.21 0.65 -0.51 4.01 4.04 1iymA4 GLY 156 HA3 -0.23 0.01 0.27 -0.51 4.01 3.55 1iymA4 PHE 157 H -0.15 0.50 0.18 -0.55 8.34 8.32 1iymA4 PHE 157 HA -0.23 0.16 0.81 -0.75 4.62 4.60 1iymA4 PHE 157 HB2 -0.12 0.15 0.11 -0.04 3.15 3.24 1iymA4 PHE 157 HB3 -0.14 -0.21 0.18 -0.04 3.06 2.86 1iymA4 PHE 157 HD2 -0.15 -0.02 0.07 -0.04 7.28 7.14 1iymA4 PHE 157 HE2 -0.12 0.00 0.03 -0.04 7.38 7.25 1iymA4 PHE 157 HZ -0.26 -0.07 0.03 -0.04 7.32 6.98 1iymA4 HIS 158 H 0.13 0.03 0.18 -0.55 8.41 8.21 1iymA4 HIS 158 HA -0.04 0.22 0.65 -0.75 4.63 4.70 1iymA4 HIS 158 HB2 0.03 -0.07 0.21 -0.04 3.26 3.40 1iymA4 HIS 158 HB3 0.01 -0.19 0.12 -0.04 3.20 3.09 1iymA4 HIS 158 HD2 -0.03 -0.09 -0.06 -0.04 6.97 6.75 1iymA4 HIS 158 HE1 -0.01 0.16 -0.07 -0.04 7.75 7.79 1iymA4 ALA 159 H 0.13 0.20 0.12 -0.55 8.40 8.30 1iymA4 ALA 159 HA 0.04 0.11 0.52 -0.75 4.34 4.26 1iymA4 ALA 159 HB3 0.03 -0.01 0.17 -0.04 1.41 1.55 1iymA4 GLU 160 H 0.08 -0.04 -0.08 -0.55 8.60 8.02 1iymA4 GLU 160 HA 0.03 0.23 0.62 -0.75 4.29 4.42 1iymA4 GLU 160 HB2 -0.02 -0.11 0.14 -0.04 2.09 2.07 1iymA4 GLU 160 HB3 0.00 0.09 -0.00 -0.04 1.99 2.04 1iymA4 GLU 160 HG2 0.01 0.06 -0.04 -0.04 2.34 2.33 1iymA4 GLU 160 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.31 1iymA4 CYS 161 H 0.12 -0.00 -0.03 -0.55 8.50 8.04 1iymA4 CYS 161 HA 0.10 0.18 0.41 -0.75 4.58 4.52 1iymA4 CYS 161 HB2 0.17 -0.13 0.11 -0.04 2.97 3.08 1iymA4 CYS 161 HB3 0.12 0.06 0.06 -0.04 2.97 3.17 1iymA4 VAL 162 H 0.12 0.24 -0.28 -0.55 8.24 7.77 1iymA4 VAL 162 HA 0.02 0.03 0.36 -0.75 4.13 3.79 1iymA4 VAL 162 HB 0.08 -0.04 0.12 -0.04 2.12 2.24 1iymA4 VAL 162 HG13 0.06 -0.07 -0.10 -0.04 0.97 0.82 1iymA4 VAL 162 HG23 0.00 -0.00 0.01 -0.04 0.95 0.92 1iymA4 ASP 163 H 0.08 0.13 -0.76 -0.55 8.40 7.31 1iymA4 ASP 163 HA 0.06 0.09 0.56 -0.75 4.63 4.58 1iymA4 ASP 163 HB2 0.05 0.11 0.26 -0.04 2.71 3.08 1iymA4 ASP 163 HB3 0.03 -0.03 0.02 -0.04 2.70 2.68 1iymA4 MET 164 H 0.07 0.49 0.05 -0.55 8.47 8.54 1iymA4 MET 164 HA 0.02 0.03 0.40 -0.75 4.52 4.21 1iymA4 MET 164 HB2 0.09 -0.00 0.07 -0.04 2.15 2.26 1iymA4 MET 164 HB3 0.03 0.01 0.07 -0.04 2.03 2.10 1iymA4 MET 164 HG2 0.02 -0.03 0.04 -0.04 2.63 2.63 1iymA4 MET 164 HG3 0.04 0.16 0.07 -0.04 2.56 2.80 1iymA4 MET 164 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1iymA4 TRP 165 H 0.22 0.26 -0.67 -0.55 7.97 7.23 1iymA4 TRP 165 HA -0.07 0.07 0.43 -0.75 4.62 4.29 1iymA4 TRP 165 HB2 -0.07 -0.11 0.00 -0.04 3.23 3.01 1iymA4 TRP 165 HB3 -0.09 0.06 0.04 -0.04 3.23 3.19 1iymA4 TRP 165 HD1 -0.10 0.14 -0.23 -0.04 7.22 6.99 1iymA4 TRP 165 HE1 -0.02 0.01 -0.21 -0.04 10.20 9.94 1iymA4 TRP 165 HE3 -0.06 -0.05 -0.04 -0.04 7.59 7.41 1iymA4 TRP 165 HZ2 0.01 0.04 0.02 -0.04 7.44 7.47 1iymA4 TRP 165 HZ3 -0.04 0.03 0.01 -0.04 7.13 7.09 1iymA4 TRP 165 HH2 -0.02 0.01 0.02 -0.04 7.19 7.16 1iymA4 LEU 166 H 0.10 0.22 -0.46 -0.55 8.37 7.69 1iymA4 LEU 166 HA 0.04 0.40 0.55 -0.75 4.35 4.58 1iymA4 LEU 166 HB2 0.03 0.11 0.29 -0.04 1.64 2.03 1iymA4 LEU 166 HB3 0.03 -0.13 0.00 -0.04 1.64 1.49 1iymA4 LEU 166 HG 0.14 0.25 0.18 -0.04 1.64 2.17 1iymA4 LEU 166 HD13 0.05 -0.05 0.02 -0.04 0.93 0.92 1iymA4 LEU 166 HD23 0.09 0.02 0.10 -0.04 0.89 1.06 1iymA4 GLY 167 H -0.03 0.26 0.00 -0.55 8.43 8.11 1iymA4 GLY 167 HA2 -0.05 -0.05 0.25 -0.51 4.01 3.65 1iymA4 GLY 167 HA3 -0.11 0.07 0.27 -0.51 4.01 3.74 1iymA4 SER 168 H -0.04 -0.05 -0.90 -0.55 8.46 6.93 1iymA4 SER 168 HA -0.01 -0.09 0.30 -0.75 4.49 3.93 1iymA4 SER 168 HB2 0.03 -0.12 0.10 -0.04 3.95 3.92 1iymA4 SER 168 HB3 -0.07 0.05 0.48 -0.04 3.93 4.35 1iymA4 HIS 169 H -0.11 0.50 0.08 -0.55 8.41 8.33 1iymA4 HIS 169 HA -0.05 -0.03 0.52 -0.75 4.63 4.33 1iymA4 HIS 169 HB2 -0.29 0.27 0.24 -0.04 3.26 3.45 1iymA4 HIS 169 HB3 0.01 -0.11 -0.01 -0.04 3.20 3.04 1iymA4 HIS 169 HD2 -0.11 -0.08 -0.17 -0.04 6.97 6.56 1iymA4 HIS 169 HE1 -0.09 -0.01 -0.01 -0.04 7.75 7.59 1iymA4 SER 170 H 0.04 0.20 0.16 -0.55 8.46 8.32 1iymA4 SER 170 HA 0.07 0.17 0.69 -0.75 4.49 4.66 1iymA4 SER 170 HB2 0.03 -0.08 0.30 -0.04 3.95 4.16 1iymA4 SER 170 HB3 0.03 -0.00 0.11 -0.04 3.93 4.03 1iymA4 THR 171 H 0.15 0.44 -0.66 -0.55 8.28 7.66 1iymA4 THR 171 HA 0.07 0.01 0.60 -0.75 4.39 4.31 1iymA4 THR 171 HB 0.07 -0.19 -0.40 -0.04 4.32 3.76 1iymA4 THR 171 HG23 0.02 0.04 -0.21 -0.04 1.22 1.04 1iymA4 CYS 172 H 0.07 0.11 -0.26 -0.55 8.50 7.87 1iymA4 CYS 172 HA -0.13 0.18 0.44 -0.75 4.58 4.32 1iymA4 CYS 172 HB2 0.10 0.27 0.18 -0.04 2.97 3.48 1iymA4 CYS 172 HB3 0.09 -0.56 0.26 -0.04 2.97 2.72 1iymA4 PRO 173 HA -0.19 0.23 0.34 -0.51 4.44 4.31 1iymA4 PRO 173 HB2 -1.98 0.01 -0.13 -0.04 2.28 0.14 1iymA4 PRO 173 HB3 -4.11 0.15 0.02 -0.04 2.02 -1.96 1iymA4 PRO 173 HG2 -2.87 -0.09 0.03 -0.04 2.03 -0.94 1iymA4 PRO 173 HG3 -1.36 0.04 0.03 -0.04 2.03 0.71 1iymA4 PRO 173 HD2 -1.42 -0.01 0.21 -0.04 3.68 2.42 1iymA4 PRO 173 HD3 -0.64 0.32 0.23 -0.04 3.65 3.52 1iymA4 LEU 174 H -0.37 -0.05 -0.16 -0.55 8.37 7.25 1iymA4 LEU 174 HA -0.17 0.31 0.83 -0.75 4.35 4.56 1iymA4 LEU 174 HB2 0.11 -0.05 0.03 -0.04 1.64 1.69 1iymA4 LEU 174 HB3 -0.16 -0.12 0.07 -0.04 1.64 1.39 1iymA4 LEU 174 HG -0.17 0.06 -0.17 -0.04 1.64 1.31 1iymA4 LEU 174 HD13 -0.09 0.02 0.03 -0.04 0.93 0.85 1iymA4 LEU 174 HD23 -0.48 -0.01 -0.03 -0.04 0.89 0.33 1iymA4 CYS 175 H 0.08 -0.19 -0.06 -0.55 8.50 7.78 1iymA4 CYS 175 HA 0.07 0.33 0.91 -0.75 4.58 5.13 1iymA4 CYS 175 HB2 0.15 0.10 0.00 -0.04 2.97 3.18 1iymA4 CYS 175 HB3 0.36 0.00 -0.03 -0.04 2.97 3.26 1iymA4 ARG 176 H 0.10 -0.25 0.05 -0.55 8.46 7.81 1iymA4 ARG 176 HA 0.09 0.26 0.23 -0.75 4.34 4.17 1iymA4 ARG 176 HB2 0.06 0.24 0.52 -0.04 1.90 2.68 1iymA4 ARG 176 HB3 0.05 -0.10 0.19 -0.04 1.80 1.90 1iymA4 ARG 176 HG2 0.16 -0.03 -0.13 -0.04 1.67 1.63 1iymA4 ARG 176 HG3 0.12 -0.13 -0.87 -0.04 1.67 0.74 1iymA4 ARG 176 HD2 0.13 -0.02 -0.14 -0.04 3.22 3.16 1iymA4 ARG 176 HD3 0.07 0.20 -0.06 -0.04 3.22 3.39 1iymA4 LEU 177 H 0.09 -0.12 0.11 -0.55 8.37 7.91 1iymA4 LEU 177 HA 0.04 0.20 0.69 -0.75 4.35 4.53 1iymA4 LEU 177 HB2 0.08 -0.18 0.20 -0.04 1.64 1.69 1iymA4 LEU 177 HB3 0.04 0.10 0.06 -0.04 1.64 1.81 1iymA4 LEU 177 HG 0.07 -0.04 -0.21 -0.04 1.64 1.42 1iymA4 LEU 177 HD13 0.04 -0.00 -0.12 -0.04 0.93 0.81 1iymA4 LEU 177 HD23 0.03 0.04 -0.05 -0.04 0.89 0.87 1iymA4 THR 178 H 0.03 0.26 0.14 -0.55 8.28 8.16 1iymA4 THR 178 HA 0.04 0.04 0.42 -0.75 4.39 4.14 1iymA4 THR 178 HB 0.02 0.08 0.11 -0.04 4.32 4.49 1iymA4 THR 178 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 1iymA4 VAL 179 H 0.04 0.20 0.25 -0.55 8.24 8.18 1iymA4 VAL 179 HA 0.04 0.13 0.96 -0.75 4.13 4.51 1iymA4 VAL 179 HB 0.04 0.04 0.01 -0.04 2.12 2.18 1iymA4 VAL 179 HG13 0.05 -0.02 0.11 -0.04 0.97 1.07 1iymA4 VAL 179 HG23 0.06 0.05 -0.15 -0.04 0.95 0.86 1iymA4 VAL 180 H 0.03 0.07 0.13 -0.55 8.24 7.93 1iymA4 VAL 180 HA 0.02 0.19 0.94 -0.75 4.13 4.52 1iymA4 VAL 180 HB 0.02 0.01 0.04 -0.04 2.12 2.15 1iymA4 VAL 180 HG13 0.02 0.02 -0.03 -0.04 0.97 0.94 1iymA4 VAL 180 HG23 0.03 -0.00 0.15 -0.04 0.95 1.08 1iymA4 VAL 181 H 0.02 0.23 -0.04 -0.55 8.24 7.90 1iymA4 VAL 181 HA 0.01 0.20 0.52 -0.75 4.13 4.10 1iymA4 VAL 181 HB 0.01 0.02 0.05 -0.04 2.12 2.16 1iymA4 VAL 181 HG13 0.01 0.01 0.01 -0.04 0.97 0.96 1iymA4 VAL 181 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77