============================================================================= 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 2.221 4.776 0.024 -99.200 -91.000 PHE 7 1.000 1.762 13.553 0.671 -99.200 -91.000 TYR 11 0.840 -4.529 5.506 -0.952 -99.200 -91.000 TYR 15 0.840 -5.885 -1.953 -5.021 -99.200 -91.000 TYR 16 0.840 0.933 -3.201 -5.733 -99.200 -91.000 TYR 21 0.840 -0.507 -14.543 6.897 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4tA15 SER 135 HA 0.14 -0.23 0.19 -0.75 4.49 3.84 1s4tA15 SER 135 HB2 0.06 -0.01 0.00 -0.04 3.95 3.97 1s4tA15 SER 135 HB3 0.01 0.03 0.00 -0.04 3.93 3.92 1s4tA15 ARG 136 H -0.09 0.03 0.01 -0.55 8.46 7.86 1s4tA15 ARG 136 HA -0.25 0.31 0.87 -0.75 4.34 4.51 1s4tA15 ARG 136 HB2 -0.29 0.03 0.04 -0.04 1.90 1.64 1s4tA15 ARG 136 HB3 -0.14 -0.08 0.16 -0.04 1.80 1.69 1s4tA15 ARG 136 HG2 -0.34 -0.04 -0.07 -0.04 1.67 1.18 1s4tA15 ARG 136 HG3 -0.32 0.06 -0.35 -0.04 1.67 1.02 1s4tA15 ARG 136 HD2 -1.97 -0.02 -0.02 -0.04 3.22 1.17 1s4tA15 ARG 136 HD3 -0.72 -0.02 -0.05 -0.04 3.22 2.39 1s4tA15 PRO 137 HA -0.63 -0.07 0.36 -0.51 4.44 3.58 1s4tA15 PRO 137 HB2 -0.11 0.01 0.02 -0.04 2.28 2.16 1s4tA15 PRO 137 HB3 -0.16 -0.00 0.01 -0.04 2.02 1.82 1s4tA15 PRO 137 HG2 -0.12 0.04 0.07 -0.04 2.03 1.99 1s4tA15 PRO 137 HG3 -0.12 0.07 -0.01 -0.04 2.03 1.93 1s4tA15 PRO 137 HD2 -0.20 0.12 0.09 -0.04 3.68 3.64 1s4tA15 PRO 137 HD3 -0.21 0.35 -0.29 -0.04 3.65 3.45 1s4tA15 LEU 138 H -0.07 0.06 -0.09 -0.55 8.37 7.72 1s4tA15 LEU 138 HA -0.05 0.15 0.68 -0.75 4.35 4.38 1s4tA15 LEU 138 HB2 -0.02 0.08 0.01 -0.04 1.64 1.67 1s4tA15 LEU 138 HB3 -0.03 -0.03 0.20 -0.04 1.64 1.74 1s4tA15 LEU 138 HG -0.15 -0.02 -0.71 -0.04 1.64 0.72 1s4tA15 LEU 138 HD13 -0.09 -0.01 -0.06 -0.04 0.93 0.72 1s4tA15 LEU 138 HD23 -0.08 0.02 0.03 -0.04 0.89 0.82 1s4tA15 ILE 139 H 0.03 0.09 -0.07 -0.55 8.25 7.76 1s4tA15 ILE 139 HA 0.17 -0.04 0.31 -0.75 4.18 3.88 1s4tA15 ILE 139 HB 0.04 0.19 0.31 -0.04 1.89 2.38 1s4tA15 ILE 139 HG12 0.03 0.04 0.02 -0.04 1.49 1.54 1s4tA15 ILE 139 HG13 0.03 0.03 0.08 -0.04 1.21 1.31 1s4tA15 ILE 139 HG23 0.14 -0.02 -0.03 -0.04 0.93 0.98 1s4tA15 ILE 139 HD13 0.08 -0.01 0.05 -0.04 0.88 0.96 1s4tA15 HIS 140 H 0.35 0.12 -0.06 -0.55 8.41 8.27 1s4tA15 HIS 140 HA 0.10 0.27 0.77 -0.75 4.63 5.02 1s4tA15 HIS 140 HB2 -0.01 0.04 0.11 -0.04 3.26 3.36 1s4tA15 HIS 140 HB3 -0.01 0.05 -0.17 -0.04 3.20 3.03 1s4tA15 HIS 140 HD2 0.01 -0.08 -0.04 -0.04 6.97 6.81 1s4tA15 HIS 140 HE1 -0.09 0.04 -0.02 -0.04 7.75 7.63 1s4tA15 PHE 141 H 0.46 0.13 -0.02 -0.55 8.34 8.37 1s4tA15 PHE 141 HA -0.07 -0.00 0.53 -0.75 4.62 4.32 1s4tA15 PHE 141 HB2 0.04 0.01 0.10 -0.04 3.15 3.27 1s4tA15 PHE 141 HB3 0.04 0.04 -0.05 -0.04 3.06 3.04 1s4tA15 PHE 141 HD2 0.01 -0.08 0.03 -0.04 7.28 7.20 1s4tA15 PHE 141 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 1s4tA15 PHE 141 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 1s4tA15 GLY 142 H 0.13 0.09 0.02 -0.55 8.43 8.13 1s4tA15 GLY 142 HA2 -0.31 0.19 0.34 -0.51 4.01 3.72 1s4tA15 GLY 142 HA3 -0.28 0.06 0.44 -0.51 4.01 3.71 1s4tA15 ASN 143 H -0.31 -0.20 0.24 -0.55 8.53 7.72 1s4tA15 ASN 143 HA -0.07 0.23 0.79 -0.75 4.76 4.96 1s4tA15 ASN 143 HB2 0.13 -0.12 -0.21 -0.04 2.88 2.64 1s4tA15 ASN 143 HB3 0.15 0.01 -0.12 -0.04 2.79 2.79 1s4tA15 ASN 143 HD21 -0.04 0.41 0.14 -0.04 7.03 7.50 1s4tA15 ASN 143 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.72 1s4tA15 ASP 144 H -0.45 -0.16 0.18 -0.55 8.40 7.43 1s4tA15 ASP 144 HA -0.25 0.04 0.38 -0.75 4.63 4.05 1s4tA15 ASP 144 HB2 -0.04 -0.02 -0.13 -0.04 2.71 2.48 1s4tA15 ASP 144 HB3 -0.03 0.21 0.21 -0.04 2.70 3.05 1s4tA15 TYR 145 H -0.97 0.08 -0.06 -0.55 8.29 6.78 1s4tA15 TYR 145 HA 0.04 0.21 0.62 -0.75 4.56 4.67 1s4tA15 TYR 145 HB2 0.08 0.03 0.19 -0.04 3.06 3.32 1s4tA15 TYR 145 HB3 0.04 0.05 0.06 -0.04 2.98 3.09 1s4tA15 TYR 145 HD2 0.09 0.00 -0.11 -0.04 7.15 7.09 1s4tA15 TYR 145 HE2 0.06 0.02 0.11 -0.04 6.85 7.00 1s4tA15 GLU 146 H 0.04 0.39 -0.81 -0.55 8.60 7.67 1s4tA15 GLU 146 HA 0.40 0.22 0.29 -0.75 4.29 4.45 1s4tA15 GLU 146 HB2 0.13 0.17 -0.06 -0.04 2.09 2.29 1s4tA15 GLU 146 HB3 0.34 0.02 0.05 -0.04 1.99 2.36 1s4tA15 GLU 146 HG2 0.17 0.11 -0.13 -0.04 2.34 2.45 1s4tA15 GLU 146 HG3 -0.35 -0.26 -0.21 -0.04 2.34 1.49 1s4tA15 ASP 147 H 0.04 0.21 -0.22 -0.55 8.40 7.88 1s4tA15 ASP 147 HA 0.01 0.13 0.09 -0.75 4.63 4.11 1s4tA15 ASP 147 HB2 0.00 0.07 0.07 -0.04 2.71 2.81 1s4tA15 ASP 147 HB3 -0.04 -0.01 -0.00 -0.04 2.70 2.60 1s4tA15 ARG 148 H -0.28 0.09 -0.46 -0.55 8.46 7.26 1s4tA15 ARG 148 HA -0.23 0.08 0.06 -0.75 4.34 3.49 1s4tA15 ARG 148 HB2 -1.30 0.01 -0.04 -0.04 1.90 0.53 1s4tA15 ARG 148 HB3 -0.48 0.03 0.06 -0.04 1.80 1.36 1s4tA15 ARG 148 HG2 -0.17 0.02 -0.02 -0.04 1.67 1.45 1s4tA15 ARG 148 HG3 -0.21 -0.08 -0.02 -0.04 1.67 1.32 1s4tA15 ARG 148 HD2 -0.15 0.01 -0.01 -0.04 3.22 3.03 1s4tA15 ARG 148 HD3 -0.08 -0.00 -0.01 -0.04 3.22 3.08 1s4tA15 TYR 149 H -0.14 0.34 -0.65 -0.55 8.29 7.28 1s4tA15 TYR 149 HA -0.21 0.19 0.92 -0.75 4.56 4.70 1s4tA15 TYR 149 HB2 0.14 0.03 0.05 -0.04 3.06 3.25 1s4tA15 TYR 149 HB3 -0.25 -0.01 -0.01 -0.04 2.98 2.67 1s4tA15 TYR 149 HD2 0.06 0.03 -0.07 -0.04 7.15 7.13 1s4tA15 TYR 149 HE2 0.08 0.04 -0.04 -0.04 6.85 6.88 1s4tA15 TYR 150 H 0.19 0.62 0.00 -0.55 8.29 8.56 1s4tA15 TYR 150 HA 0.04 0.18 0.86 -0.75 4.56 4.88 1s4tA15 TYR 150 HB2 0.08 -0.06 0.00 -0.04 3.06 3.04 1s4tA15 TYR 150 HB3 0.02 0.09 -0.01 -0.04 2.98 3.03 1s4tA15 TYR 150 HD2 0.07 -0.02 -0.05 -0.04 7.15 7.11 1s4tA15 TYR 150 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.75 1s4tA15 ARG 151 H 0.02 0.26 -0.08 -0.55 8.46 8.11 1s4tA15 ARG 151 HA 0.05 0.29 0.87 -0.75 4.34 4.79 1s4tA15 ARG 151 HB2 0.01 -0.04 0.24 -0.04 1.90 2.07 1s4tA15 ARG 151 HB3 0.01 -0.00 0.13 -0.04 1.80 1.90 1s4tA15 ARG 151 HG2 -0.03 0.11 0.04 -0.04 1.67 1.75 1s4tA15 ARG 151 HG3 -0.02 -0.01 0.07 -0.04 1.67 1.67 1s4tA15 ARG 151 HD2 -0.07 -0.03 0.02 -0.04 3.22 3.09 1s4tA15 ARG 151 HD3 -0.04 0.05 0.03 -0.04 3.22 3.22 1s4tA15 GLU 152 H 0.10 0.39 -0.64 -0.55 8.60 7.91 1s4tA15 GLU 152 HA 0.04 0.09 0.50 -0.75 4.29 4.16 1s4tA15 GLU 152 HB2 0.04 -0.03 0.20 -0.04 2.09 2.25 1s4tA15 GLU 152 HB3 0.10 -0.04 0.08 -0.04 1.99 2.09 1s4tA15 GLU 152 HG2 0.07 0.21 0.03 -0.04 2.34 2.60 1s4tA15 GLU 152 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 1s4tA15 ASN 153 H 0.03 0.24 -0.99 -0.55 8.53 7.27 1s4tA15 ASN 153 HA 0.02 0.11 0.52 -0.75 4.76 4.66 1s4tA15 ASN 153 HB2 0.02 -0.05 0.14 -0.04 2.88 2.95 1s4tA15 ASN 153 HB3 0.02 0.10 -0.13 -0.04 2.79 2.73 1s4tA15 ASN 153 HD21 0.03 -0.04 -0.18 -0.04 7.03 6.80 1s4tA15 ASN 153 HD22 0.03 -0.01 -0.12 -0.04 7.74 7.60 1s4tA15 MET 154 H 0.03 0.49 0.17 -0.55 8.47 8.62 1s4tA15 MET 154 HA 0.06 0.07 0.62 -0.75 4.52 4.52 1s4tA15 MET 154 HB2 0.04 0.07 -0.27 -0.04 2.15 1.94 1s4tA15 MET 154 HB3 0.03 -0.02 -0.00 -0.04 2.03 2.00 1s4tA15 MET 154 HG2 0.08 0.20 -0.07 -0.04 2.63 2.80 1s4tA15 MET 154 HG3 0.06 -0.04 0.12 -0.04 2.56 2.66 1s4tA15 MET 154 HE3 0.03 0.02 -0.04 -0.04 2.10 2.06 1s4tA15 TYR 155 H 0.17 0.12 0.05 -0.55 8.29 8.09 1s4tA15 TYR 155 HA 0.00 0.16 0.43 -0.75 4.56 4.39 1s4tA15 TYR 155 HB2 0.00 0.01 0.09 -0.04 3.06 3.12 1s4tA15 TYR 155 HB3 -0.00 0.00 0.10 -0.04 2.98 3.04 1s4tA15 TYR 155 HD2 -0.00 -0.00 0.02 -0.04 7.15 7.13 1s4tA15 TYR 155 HE2 -0.00 -0.00 0.01 -0.04 6.85 6.81