============================================================================= 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 4 0.840 -8.979 -1.520 -4.938 -99.200 -91.000 TYR 8 0.840 -8.667 3.707 -3.336 -99.200 -91.000 TYR 9 0.840 -4.260 2.949 -3.023 -99.200 -91.000 TYR 14 0.840 -2.658 3.869 4.951 -99.200 -91.000 TYR 16 0.840 3.759 8.274 5.211 -99.200 -91.000 TYR 21 0.840 7.579 3.162 5.387 -99.200 -91.000 TYR 22 0.840 2.399 -4.917 1.339 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rmwA9 GLY 142 HA2 -0.04 0.02 0.21 -0.51 4.01 3.69 2rmwA9 GLY 142 HA3 -0.05 -0.07 0.22 -0.51 4.01 3.61 2rmwA9 ASN 143 H -0.07 0.14 0.11 -0.55 8.53 8.15 2rmwA9 ASN 143 HA -0.10 0.11 0.55 -0.75 4.76 4.57 2rmwA9 ASN 143 HB2 -0.21 -0.02 0.08 -0.04 2.88 2.69 2rmwA9 ASN 143 HB3 -0.15 0.02 0.03 -0.04 2.79 2.65 2rmwA9 ASN 143 HD21 -0.15 0.11 -0.23 -0.04 7.03 6.71 2rmwA9 ASN 143 HD22 -0.48 -0.12 -0.09 -0.04 7.74 7.02 2rmwA9 ASP 144 H -0.05 0.10 -0.42 -0.55 8.40 7.48 2rmwA9 ASP 144 HA 0.06 0.13 0.25 -0.75 4.63 4.31 2rmwA9 ASP 144 HB2 -0.06 0.05 0.02 -0.04 2.71 2.68 2rmwA9 ASP 144 HB3 -0.00 0.02 -0.06 -0.04 2.70 2.62 2rmwA9 TYR 145 H 0.22 0.26 -0.02 -0.55 8.29 8.19 2rmwA9 TYR 145 HA 0.08 0.22 0.72 -0.75 4.56 4.82 2rmwA9 TYR 145 HB2 0.19 -0.12 -0.28 -0.04 3.06 2.81 2rmwA9 TYR 145 HB3 0.10 -0.04 -0.12 -0.04 2.98 2.88 2rmwA9 TYR 145 HD2 0.26 0.10 -0.13 -0.04 7.15 7.34 2rmwA9 TYR 145 HE2 0.17 -0.00 -0.03 -0.04 6.85 6.94 2rmwA9 GLU 146 H 0.27 0.12 -0.05 -0.55 8.60 8.39 2rmwA9 GLU 146 HA 0.11 0.31 0.92 -0.75 4.29 4.87 2rmwA9 GLU 146 HB2 0.13 0.09 -0.02 -0.04 2.09 2.24 2rmwA9 GLU 146 HB3 0.12 -0.21 0.23 -0.04 1.99 2.09 2rmwA9 GLU 146 HG2 0.08 0.03 0.02 -0.04 2.34 2.44 2rmwA9 GLU 146 HG3 0.08 -0.02 -0.06 -0.04 2.34 2.30 2rmwA9 ASP 147 H 0.11 0.06 0.17 -0.55 8.40 8.20 2rmwA9 ASP 147 HA 0.07 0.22 0.62 -0.75 4.63 4.79 2rmwA9 ASP 147 HB2 0.07 0.04 0.09 -0.04 2.71 2.88 2rmwA9 ASP 147 HB3 0.10 -0.10 0.11 -0.04 2.70 2.77 2rmwA9 ARG 148 H 0.14 -0.07 -0.10 -0.55 8.46 7.89 2rmwA9 ARG 148 HA 0.09 0.18 0.48 -0.75 4.34 4.33 2rmwA9 ARG 148 HB2 0.07 0.19 -0.03 -0.04 1.90 2.09 2rmwA9 ARG 148 HB3 0.11 -0.17 0.02 -0.04 1.80 1.71 2rmwA9 ARG 148 HG2 0.09 0.02 -0.19 -0.04 1.67 1.54 2rmwA9 ARG 148 HG3 0.03 0.04 -0.03 -0.04 1.67 1.67 2rmwA9 ARG 148 HD2 0.03 0.04 -0.01 -0.04 3.22 3.23 2rmwA9 ARG 148 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.18 2rmwA9 TYR 149 H 0.22 0.05 0.15 -0.55 8.29 8.17 2rmwA9 TYR 149 HA 0.30 0.62 0.97 -0.75 4.56 5.69 2rmwA9 TYR 149 HB2 0.11 0.02 0.05 -0.04 3.06 3.20 2rmwA9 TYR 149 HB3 0.28 -0.00 0.14 -0.04 2.98 3.35 2rmwA9 TYR 149 HD2 0.29 0.10 0.11 -0.04 7.15 7.61 2rmwA9 TYR 149 HE2 0.04 0.05 0.03 -0.04 6.85 6.93 2rmwA9 TYR 150 H -0.08 0.29 0.16 -0.55 8.29 8.11 2rmwA9 TYR 150 HA -0.47 0.09 0.38 -0.75 4.56 3.82 2rmwA9 TYR 150 HB2 -0.52 -0.01 0.21 -0.04 3.06 2.70 2rmwA9 TYR 150 HB3 -1.13 0.07 0.15 -0.04 2.98 2.02 2rmwA9 TYR 150 HD2 -0.53 -0.18 0.11 -0.04 7.15 6.50 2rmwA9 TYR 150 HE2 -0.21 -0.05 0.02 -0.04 6.85 6.57 2rmwA9 ARG 151 H 0.01 0.30 -0.85 -0.55 8.46 7.36 2rmwA9 ARG 151 HA -0.38 0.24 -0.15 -0.75 4.34 3.30 2rmwA9 ARG 151 HB2 0.13 0.01 -0.03 -0.04 1.90 1.97 2rmwA9 ARG 151 HB3 0.18 0.02 0.07 -0.04 1.80 2.03 2rmwA9 ARG 151 HG2 0.08 -0.23 0.01 -0.04 1.67 1.49 2rmwA9 ARG 151 HG3 -0.08 0.08 0.01 -0.04 1.67 1.65 2rmwA9 ARG 151 HD2 -0.23 -0.10 -0.17 -0.04 3.22 2.68 2rmwA9 ARG 151 HD3 0.19 -0.01 0.02 -0.04 3.22 3.38 2rmwA9 GLU 152 H 0.00 0.08 -0.26 -0.55 8.60 7.88 2rmwA9 GLU 152 HA 0.10 0.18 0.55 -0.75 4.29 4.36 2rmwA9 GLU 152 HB2 0.07 -0.03 0.06 -0.04 2.09 2.15 2rmwA9 GLU 152 HB3 0.11 0.09 0.18 -0.04 1.99 2.33 2rmwA9 GLU 152 HG2 0.09 -0.18 0.03 -0.04 2.34 2.23 2rmwA9 GLU 152 HG3 0.08 0.04 0.04 -0.04 2.34 2.46 2rmwA9 ASN 153 H -0.20 0.09 -0.97 -0.55 8.53 6.90 2rmwA9 ASN 153 HA -0.64 0.16 0.66 -0.75 4.76 4.18 2rmwA9 ASN 153 HB2 -0.11 -0.01 -0.16 -0.04 2.88 2.56 2rmwA9 ASN 153 HB3 -0.19 0.02 0.09 -0.04 2.79 2.67 2rmwA9 ASN 153 HD21 -0.15 0.01 -0.15 -0.04 7.03 6.70 2rmwA9 ASN 153 HD22 -0.10 -0.03 -0.07 -0.04 7.74 7.50 2rmwA9 MET 154 H -0.38 0.61 0.11 -0.55 8.47 8.26 2rmwA9 MET 154 HA -0.25 0.30 0.76 -0.75 4.52 4.58 2rmwA9 MET 154 HB2 -0.16 0.09 -0.02 -0.04 2.15 2.02 2rmwA9 MET 154 HB3 -0.21 -0.03 0.11 -0.04 2.03 1.86 2rmwA9 MET 154 HG2 0.03 -0.02 -0.05 -0.04 2.63 2.54 2rmwA9 MET 154 HG3 -0.30 -0.00 -0.31 -0.04 2.56 1.91 2rmwA9 MET 154 HE3 -0.06 0.01 -0.63 -0.04 2.10 1.39 2rmwA9 TYR 155 H -0.08 0.27 -0.06 -0.55 8.29 7.87 2rmwA9 TYR 155 HA -0.38 -0.01 0.56 -0.75 4.56 3.97 2rmwA9 TYR 155 HB2 -0.11 0.29 0.17 -0.04 3.06 3.37 2rmwA9 TYR 155 HB3 -0.07 -0.21 0.18 -0.04 2.98 2.84 2rmwA9 TYR 155 HD2 -0.01 -0.08 -0.09 -0.04 7.15 6.93 2rmwA9 TYR 155 HE2 0.02 -0.00 -0.04 -0.04 6.85 6.78 2rmwA9 ALA 156 H 0.18 0.01 -0.07 -0.55 8.40 7.97 2rmwA9 ALA 156 HA -0.04 0.15 0.26 -0.75 4.34 3.96 2rmwA9 ALA 156 HB3 0.15 0.04 -0.01 -0.04 1.41 1.54 2rmwA9 TYR 157 H 0.38 0.11 0.10 -0.55 8.29 8.32 2rmwA9 TYR 157 HA 0.03 0.19 0.71 -0.75 4.56 4.74 2rmwA9 TYR 157 HB2 -0.29 0.02 0.15 -0.04 3.06 2.90 2rmwA9 TYR 157 HB3 -0.59 -0.01 -0.01 -0.04 2.98 2.34 2rmwA9 TYR 157 HD2 -0.05 -0.04 0.00 -0.04 7.15 7.01 2rmwA9 TYR 157 HE2 0.00 0.02 -0.02 -0.04 6.85 6.80 2rmwA9 PRO 158 HA 0.55 -0.13 0.41 -0.51 4.44 4.76 2rmwA9 PRO 158 HB2 0.21 0.18 -0.03 -0.04 2.28 2.59 2rmwA9 PRO 158 HB3 0.27 0.06 -0.08 -0.04 2.02 2.22 2rmwA9 PRO 158 HG2 0.08 -0.08 0.09 -0.04 2.03 2.07 2rmwA9 PRO 158 HG3 0.01 0.17 0.04 -0.04 2.03 2.20 2rmwA9 PRO 158 HD2 0.18 -0.39 0.17 -0.04 3.68 3.60 2rmwA9 PRO 158 HD3 -0.05 0.21 0.15 -0.04 3.65 3.92 2rmwA9 ASN 159 H 0.17 0.51 0.25 -0.55 8.53 8.92 2rmwA9 ASN 159 HA -0.02 0.16 0.63 -0.75 4.76 4.77 2rmwA9 ASN 159 HB2 0.04 -0.16 0.18 -0.04 2.88 2.90 2rmwA9 ASN 159 HB3 0.01 0.05 0.04 -0.04 2.79 2.85 2rmwA9 ASN 159 HD21 0.11 -0.00 0.21 -0.04 7.03 7.31 2rmwA9 ASN 159 HD22 0.02 0.09 0.08 -0.04 7.74 7.89 2rmwA9 GLN 160 H 0.07 -0.20 0.14 -0.55 8.47 7.94 2rmwA9 GLN 160 HA 0.13 0.26 0.50 -0.75 4.36 4.50 2rmwA9 GLN 160 HB2 0.02 -0.05 0.03 -0.04 2.15 2.11 2rmwA9 GLN 160 HB3 0.04 0.02 0.03 -0.04 2.02 2.07 2rmwA9 GLN 160 HG2 0.02 0.15 -0.28 -0.04 2.40 2.25 2rmwA9 GLN 160 HG3 0.02 -0.02 -0.03 -0.04 2.39 2.33 2rmwA9 GLN 160 HE21 0.01 0.65 0.40 -0.04 6.97 7.99 2rmwA9 GLN 160 HE22 0.14 -0.04 0.09 -0.04 7.69 7.84 2rmwA9 VAL 161 H 0.00 -0.05 0.21 -0.55 8.24 7.84 2rmwA9 VAL 161 HA -0.08 0.15 -0.00 -0.75 4.13 3.44 2rmwA9 VAL 161 HB -0.45 -0.01 0.04 -0.04 2.12 1.65 2rmwA9 VAL 161 HG13 -0.23 0.02 -0.12 -0.04 0.97 0.60 2rmwA9 VAL 161 HG23 -0.07 -0.00 0.07 -0.04 0.95 0.90 2rmwA9 TYR 162 H 0.11 -0.09 -0.17 -0.55 8.29 7.58 2rmwA9 TYR 162 HA 0.02 0.20 0.82 -0.75 4.56 4.85 2rmwA9 TYR 162 HB2 0.06 -0.07 -0.04 -0.04 3.06 2.97 2rmwA9 TYR 162 HB3 0.01 0.06 0.09 -0.04 2.98 3.11 2rmwA9 TYR 162 HD2 0.05 -0.04 -0.17 -0.04 7.15 6.94 2rmwA9 TYR 162 HE2 0.08 0.08 -0.04 -0.04 6.85 6.92 2rmwA9 TYR 163 H 0.20 0.01 -0.55 -0.55 8.29 7.40 2rmwA9 TYR 163 HA 0.04 0.12 0.52 -0.75 4.56 4.49 2rmwA9 TYR 163 HB2 0.05 -0.07 -0.18 -0.04 3.06 2.82 2rmwA9 TYR 163 HB3 0.03 -0.01 0.00 -0.04 2.98 2.96 2rmwA9 TYR 163 HD2 0.01 -0.07 -0.07 -0.04 7.15 6.98 2rmwA9 TYR 163 HE2 0.01 -0.06 -0.07 -0.04 6.85 6.69 2rmwA9 ARG 164 H 0.10 0.56 0.16 -0.55 8.46 8.73 2rmwA9 ARG 164 HA -0.13 0.20 0.99 -0.75 4.34 4.64 2rmwA9 ARG 164 HB2 0.05 -0.02 0.14 -0.04 1.90 2.03 2rmwA9 ARG 164 HB3 -0.01 -0.05 0.00 -0.04 1.80 1.70 2rmwA9 ARG 164 HG2 -0.16 0.07 -0.11 -0.04 1.67 1.43 2rmwA9 ARG 164 HG3 0.27 -0.03 -0.10 -0.04 1.67 1.77 2rmwA9 ARG 164 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 2rmwA9 ARG 164 HD3 0.13 0.00 -0.01 -0.04 3.22 3.30 2rmwA9 PRO 165 HA -0.02 0.07 0.51 -0.51 4.44 4.49 2rmwA9 PRO 165 HB2 -0.04 0.07 -0.10 -0.04 2.28 2.18 2rmwA9 PRO 165 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 2rmwA9 PRO 165 HG2 -0.01 -0.05 -0.09 -0.04 2.03 1.84 2rmwA9 PRO 165 HG3 -0.00 0.04 0.01 -0.04 2.03 2.03 2rmwA9 PRO 165 HD2 0.02 0.28 -0.01 -0.04 3.68 3.92 2rmwA9 PRO 165 HD3 0.03 0.07 0.16 -0.04 3.65 3.86 2rmwA9 VAL 166 H -0.03 0.09 0.12 -0.55 8.24 7.87 2rmwA9 VAL 166 HA -0.03 0.19 0.84 -0.75 4.13 4.37 2rmwA9 VAL 166 HB -0.03 -0.01 0.14 -0.04 2.12 2.18 2rmwA9 VAL 166 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 2rmwA9 VAL 166 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.87 2rmwA9 CYS 167 H -0.06 0.20 0.08 -0.55 8.50 8.18 2rmwA9 CYS 167 HA -0.16 0.08 0.27 -0.75 4.58 4.01 2rmwA9 CYS 167 HB2 -0.18 -0.02 0.01 -0.04 2.97 2.74 2rmwA9 CYS 167 HB3 -0.54 -0.00 -0.16 -0.04 2.97 2.23