============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 6 0.900 1.390 5.139 0.879 -99.200 -91.000 PHE 7 1.000 1.719 13.638 0.197 -99.200 -91.000 TYR 11 0.840 -3.946 5.975 -2.452 -99.200 -91.000 TYR 15 0.840 -5.243 -2.782 -5.342 -99.200 -91.000 TYR 16 0.840 1.009 -0.625 -4.300 -99.200 -91.000 TYR 21 0.840 -3.244 -13.378 7.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4tA2 SER 135 HA 0.11 -0.21 0.14 -0.75 4.49 3.78 1s4tA2 SER 135 HB2 0.05 -0.01 -0.01 -0.04 3.95 3.94 1s4tA2 SER 135 HB3 0.07 -0.06 -0.08 -0.04 3.93 3.82 1s4tA2 ARG 136 H 0.26 0.08 0.06 -0.55 8.46 8.31 1s4tA2 ARG 136 HA 0.01 0.20 0.60 -0.75 4.34 4.40 1s4tA2 ARG 136 HB2 -0.05 -0.11 -0.02 -0.04 1.90 1.68 1s4tA2 ARG 136 HB3 -0.14 0.10 0.02 -0.04 1.80 1.74 1s4tA2 ARG 136 HG2 -0.03 0.06 0.13 -0.04 1.67 1.79 1s4tA2 ARG 136 HG3 0.02 0.18 -0.35 -0.04 1.67 1.48 1s4tA2 ARG 136 HD2 -0.19 -0.02 -0.00 -0.04 3.22 2.97 1s4tA2 ARG 136 HD3 -0.08 -0.01 -0.02 -0.04 3.22 3.07 1s4tA2 PRO 137 HA -1.23 -0.01 0.67 -0.51 4.44 3.36 1s4tA2 PRO 137 HB2 -0.27 -0.06 0.00 -0.04 2.28 1.90 1s4tA2 PRO 137 HB3 -0.42 -0.00 0.08 -0.04 2.02 1.63 1s4tA2 PRO 137 HG2 -0.14 0.06 0.06 -0.04 2.03 1.97 1s4tA2 PRO 137 HG3 -0.13 0.06 0.04 -0.04 2.03 1.96 1s4tA2 PRO 137 HD2 -0.11 0.16 0.22 -0.04 3.68 3.91 1s4tA2 PRO 137 HD3 -0.07 0.20 0.09 -0.04 3.65 3.83 1s4tA2 LEU 138 H -0.32 -0.01 -0.16 -0.55 8.37 7.33 1s4tA2 LEU 138 HA -0.08 0.18 0.35 -0.75 4.35 4.04 1s4tA2 LEU 138 HB2 0.14 0.01 -0.14 -0.04 1.64 1.60 1s4tA2 LEU 138 HB3 0.10 0.06 0.05 -0.04 1.64 1.81 1s4tA2 LEU 138 HG 0.03 -0.01 0.14 -0.04 1.64 1.76 1s4tA2 LEU 138 HD13 -0.06 0.01 0.04 -0.04 0.93 0.89 1s4tA2 LEU 138 HD23 0.15 -0.00 0.03 -0.04 0.89 1.02 1s4tA2 ILE 139 H -0.15 0.12 -0.05 -0.55 8.25 7.62 1s4tA2 ILE 139 HA -0.23 -0.04 0.34 -0.75 4.18 3.50 1s4tA2 ILE 139 HB 0.03 0.20 0.39 -0.04 1.89 2.47 1s4tA2 ILE 139 HG12 -0.05 0.02 0.02 -0.04 1.49 1.44 1s4tA2 ILE 139 HG13 -0.00 0.05 0.07 -0.04 1.21 1.29 1s4tA2 ILE 139 HG23 -0.12 -0.01 -0.01 -0.04 0.93 0.74 1s4tA2 ILE 139 HD13 -0.14 -0.01 0.06 -0.04 0.88 0.76 1s4tA2 HIS 140 H -0.08 0.15 -0.01 -0.55 8.41 7.93 1s4tA2 HIS 140 HA 0.11 0.33 0.79 -0.75 4.63 5.11 1s4tA2 HIS 140 HB2 -0.57 -0.07 0.19 -0.04 3.26 2.76 1s4tA2 HIS 140 HB3 -0.15 0.07 -0.16 -0.04 3.20 2.92 1s4tA2 HIS 140 HD2 -0.13 0.02 -0.27 -0.04 6.97 6.54 1s4tA2 HIS 140 HE1 -0.04 0.09 -0.34 -0.04 7.75 7.42 1s4tA2 PHE 141 H 0.01 0.13 -0.04 -0.55 8.34 7.88 1s4tA2 PHE 141 HA 0.11 0.02 0.50 -0.75 4.62 4.51 1s4tA2 PHE 141 HB2 0.12 0.02 0.08 -0.04 3.15 3.33 1s4tA2 PHE 141 HB3 0.08 0.06 -0.02 -0.04 3.06 3.14 1s4tA2 PHE 141 HD2 0.07 0.03 0.03 -0.04 7.28 7.37 1s4tA2 PHE 141 HE2 0.04 0.04 0.02 -0.04 7.38 7.43 1s4tA2 PHE 141 HZ 0.03 0.03 0.02 -0.04 7.32 7.36 1s4tA2 GLY 142 H 0.15 0.14 0.05 -0.55 8.43 8.23 1s4tA2 GLY 142 HA2 0.07 0.04 0.28 -0.51 4.01 3.89 1s4tA2 GLY 142 HA3 0.13 0.07 0.40 -0.51 4.01 4.11 1s4tA2 ASN 143 H -0.21 0.01 0.14 -0.55 8.53 7.92 1s4tA2 ASN 143 HA -0.08 0.24 0.86 -0.75 4.76 5.03 1s4tA2 ASN 143 HB2 0.05 -0.10 -0.18 -0.04 2.88 2.60 1s4tA2 ASN 143 HB3 0.05 -0.01 -0.15 -0.04 2.79 2.64 1s4tA2 ASN 143 HD21 -0.04 0.02 0.15 -0.04 7.03 7.12 1s4tA2 ASN 143 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 1s4tA2 ASP 144 H -0.57 0.03 0.16 -0.55 8.40 7.48 1s4tA2 ASP 144 HA -0.84 0.02 0.41 -0.75 4.63 3.47 1s4tA2 ASP 144 HB2 -0.52 -0.00 -0.30 -0.04 2.71 1.85 1s4tA2 ASP 144 HB3 -0.19 0.23 0.16 -0.04 2.70 2.85 1s4tA2 TYR 145 H -0.67 0.14 0.06 -0.55 8.29 7.28 1s4tA2 TYR 145 HA -0.05 0.19 0.57 -0.75 4.56 4.51 1s4tA2 TYR 145 HB2 0.01 0.05 0.03 -0.04 3.06 3.10 1s4tA2 TYR 145 HB3 -0.01 0.05 0.09 -0.04 2.98 3.06 1s4tA2 TYR 145 HD2 0.00 0.01 -0.06 -0.04 7.15 7.06 1s4tA2 TYR 145 HE2 0.07 0.17 -0.03 -0.04 6.85 7.03 1s4tA2 GLU 146 H -0.42 0.02 -0.38 -0.55 8.60 7.27 1s4tA2 GLU 146 HA 0.02 0.19 0.35 -0.75 4.29 4.10 1s4tA2 GLU 146 HB2 -0.47 0.08 -0.03 -0.04 2.09 1.63 1s4tA2 GLU 146 HB3 -1.17 0.05 0.07 -0.04 1.99 0.90 1s4tA2 GLU 146 HG2 0.07 0.06 -0.06 -0.04 2.34 2.37 1s4tA2 GLU 146 HG3 -0.77 -0.16 0.02 -0.04 2.34 1.39 1s4tA2 ASP 147 H -0.14 0.36 -0.62 -0.55 8.40 7.45 1s4tA2 ASP 147 HA -0.01 0.03 0.05 -0.75 4.63 3.95 1s4tA2 ASP 147 HB2 -0.05 0.04 0.11 -0.04 2.71 2.77 1s4tA2 ASP 147 HB3 -0.08 0.05 0.05 -0.04 2.70 2.67 1s4tA2 ARG 148 H -0.28 0.17 -0.39 -0.55 8.46 7.41 1s4tA2 ARG 148 HA -0.22 0.10 0.27 -0.75 4.34 3.73 1s4tA2 ARG 148 HB2 -0.91 0.02 0.00 -0.04 1.90 0.97 1s4tA2 ARG 148 HB3 -0.59 0.02 0.03 -0.04 1.80 1.22 1s4tA2 ARG 148 HG2 -0.22 -0.00 0.03 -0.04 1.67 1.44 1s4tA2 ARG 148 HG3 -0.18 0.02 0.02 -0.04 1.67 1.48 1s4tA2 ARG 148 HD2 -0.22 0.03 0.02 -0.04 3.22 3.02 1s4tA2 ARG 148 HD3 -0.12 0.01 0.04 -0.04 3.22 3.10 1s4tA2 TYR 149 H -0.25 0.41 -0.47 -0.55 8.29 7.43 1s4tA2 TYR 149 HA 0.02 0.20 0.88 -0.75 4.56 4.90 1s4tA2 TYR 149 HB2 -0.28 0.08 0.03 -0.04 3.06 2.86 1s4tA2 TYR 149 HB3 0.06 -0.03 0.03 -0.04 2.98 3.00 1s4tA2 TYR 149 HD2 -0.17 0.04 -0.00 -0.04 7.15 6.97 1s4tA2 TYR 149 HE2 -0.03 0.01 -0.04 -0.04 6.85 6.75 1s4tA2 TYR 150 H 0.07 0.25 -0.01 -0.55 8.29 8.04 1s4tA2 TYR 150 HA 0.05 0.12 0.58 -0.75 4.56 4.56 1s4tA2 TYR 150 HB2 0.04 -0.08 -0.07 -0.04 3.06 2.91 1s4tA2 TYR 150 HB3 0.03 0.02 0.03 -0.04 2.98 3.01 1s4tA2 TYR 150 HD2 0.07 0.04 -0.37 -0.04 7.15 6.85 1s4tA2 TYR 150 HE2 0.02 -0.01 -0.11 -0.04 6.85 6.70 1s4tA2 ARG 151 H 0.09 0.17 -0.75 -0.55 8.46 7.43 1s4tA2 ARG 151 HA 0.06 0.29 0.91 -0.75 4.34 4.85 1s4tA2 ARG 151 HB2 0.01 0.07 0.23 -0.04 1.90 2.17 1s4tA2 ARG 151 HB3 0.01 0.04 0.04 -0.04 1.80 1.85 1s4tA2 ARG 151 HG2 -0.01 0.02 -0.22 -0.04 1.67 1.42 1s4tA2 ARG 151 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.60 1s4tA2 ARG 151 HD2 -0.08 0.04 0.04 -0.04 3.22 3.18 1s4tA2 ARG 151 HD3 -0.06 0.04 0.04 -0.04 3.22 3.20 1s4tA2 GLU 152 H 0.07 0.20 -0.50 -0.55 8.60 7.82 1s4tA2 GLU 152 HA 0.03 0.19 0.82 -0.75 4.29 4.57 1s4tA2 GLU 152 HB2 0.02 -0.02 0.17 -0.04 2.09 2.22 1s4tA2 GLU 152 HB3 0.04 0.04 0.08 -0.04 1.99 2.11 1s4tA2 GLU 152 HG2 0.01 0.05 -0.19 -0.04 2.34 2.17 1s4tA2 GLU 152 HG3 0.00 -0.04 0.01 -0.04 2.34 2.28 1s4tA2 ASN 153 H 0.03 0.01 -0.58 -0.55 8.53 7.44 1s4tA2 ASN 153 HA 0.02 0.12 0.68 -0.75 4.76 4.83 1s4tA2 ASN 153 HB2 0.02 -0.03 0.10 -0.04 2.88 2.92 1s4tA2 ASN 153 HB3 0.01 0.05 -0.21 -0.04 2.79 2.60 1s4tA2 ASN 153 HD21 0.02 -0.08 -0.31 -0.04 7.03 6.61 1s4tA2 ASN 153 HD22 0.05 0.56 -0.07 -0.04 7.74 8.24 1s4tA2 MET 154 H 0.03 0.21 -0.02 -0.55 8.47 8.14 1s4tA2 MET 154 HA 0.06 0.10 0.83 -0.75 4.52 4.75 1s4tA2 MET 154 HB2 0.04 0.15 -0.30 -0.04 2.15 2.00 1s4tA2 MET 154 HB3 0.03 0.03 0.01 -0.04 2.03 2.07 1s4tA2 MET 154 HG2 0.07 -0.12 -0.20 -0.04 2.63 2.34 1s4tA2 MET 154 HG3 0.06 -0.04 0.06 -0.04 2.56 2.60 1s4tA2 MET 154 HE3 0.03 0.01 -0.02 -0.04 2.10 2.08 1s4tA2 TYR 155 H 0.17 0.14 0.05 -0.55 8.29 8.10 1s4tA2 TYR 155 HA -0.00 0.14 0.36 -0.75 4.56 4.31 1s4tA2 TYR 155 HB2 -0.00 0.01 0.08 -0.04 3.06 3.11 1s4tA2 TYR 155 HB3 -0.00 0.01 0.09 -0.04 2.98 3.04 1s4tA2 TYR 155 HD2 -0.00 0.00 0.02 -0.04 7.15 7.12 1s4tA2 TYR 155 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.81