============================================================================= 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 1.215 4.781 -0.712 -99.200 -91.000 PHE 7 1.000 1.693 13.721 0.956 -99.200 -91.000 TYR 11 0.840 -4.368 5.900 -0.929 -99.200 -91.000 TYR 15 0.840 -5.260 -2.309 -5.700 -99.200 -91.000 TYR 16 0.840 0.693 -1.549 -5.061 -99.200 -91.000 TYR 21 0.840 -0.026 -11.019 7.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4tA19 SER 135 HA 0.13 -0.07 0.25 -0.75 4.49 4.05 1s4tA19 SER 135 HB2 0.10 0.04 -0.03 -0.04 3.95 4.02 1s4tA19 SER 135 HB3 0.08 -0.05 -0.12 -0.04 3.93 3.80 1s4tA19 ARG 136 H 0.14 0.15 0.11 -0.55 8.46 8.31 1s4tA19 ARG 136 HA -0.01 0.21 0.84 -0.75 4.34 4.62 1s4tA19 ARG 136 HB2 -0.08 0.09 0.02 -0.04 1.90 1.88 1s4tA19 ARG 136 HB3 -0.07 0.09 -0.16 -0.04 1.80 1.63 1s4tA19 ARG 136 HG2 -0.11 -0.10 -0.03 -0.04 1.67 1.39 1s4tA19 ARG 136 HG3 -0.19 0.02 -0.10 -0.04 1.67 1.36 1s4tA19 ARG 136 HD2 -0.17 0.08 -0.15 -0.04 3.22 2.94 1s4tA19 ARG 136 HD3 -0.13 -0.10 -0.14 -0.04 3.22 2.82 1s4tA19 PRO 137 HA -0.49 -0.01 0.65 -0.51 4.44 4.08 1s4tA19 PRO 137 HB2 -0.10 -0.01 0.01 -0.04 2.28 2.14 1s4tA19 PRO 137 HB3 -0.08 0.01 0.09 -0.04 2.02 2.00 1s4tA19 PRO 137 HG2 -0.05 0.05 0.08 -0.04 2.03 2.07 1s4tA19 PRO 137 HG3 -0.03 0.07 0.07 -0.04 2.03 2.09 1s4tA19 PRO 137 HD2 -0.06 0.14 0.23 -0.04 3.68 3.95 1s4tA19 PRO 137 HD3 -0.03 0.20 0.19 -0.04 3.65 3.97 1s4tA19 LEU 138 H -0.41 -0.16 0.13 -0.55 8.37 7.39 1s4tA19 LEU 138 HA -0.11 0.21 0.75 -0.75 4.35 4.45 1s4tA19 LEU 138 HB2 -0.14 -0.08 -0.10 -0.04 1.64 1.28 1s4tA19 LEU 138 HB3 -0.00 0.04 0.07 -0.04 1.64 1.71 1s4tA19 LEU 138 HG -0.12 0.08 -0.77 -0.04 1.64 0.79 1s4tA19 LEU 138 HD13 0.13 -0.01 -0.07 -0.04 0.93 0.94 1s4tA19 LEU 138 HD23 -0.07 0.02 -0.02 -0.04 0.89 0.78 1s4tA19 ILE 139 H -0.08 0.16 0.03 -0.55 8.25 7.81 1s4tA19 ILE 139 HA -0.09 -0.13 0.26 -0.75 4.18 3.46 1s4tA19 ILE 139 HB -0.15 0.08 0.21 -0.04 1.89 1.99 1s4tA19 ILE 139 HG12 -0.06 0.03 0.10 -0.04 1.49 1.52 1s4tA19 ILE 139 HG13 -0.05 0.06 0.06 -0.04 1.21 1.23 1s4tA19 ILE 139 HG23 0.11 -0.01 -0.04 -0.04 0.93 0.95 1s4tA19 ILE 139 HD13 -0.02 -0.01 0.02 -0.04 0.88 0.83 1s4tA19 HIS 140 H -0.09 0.07 -0.08 -0.55 8.41 7.76 1s4tA19 HIS 140 HA 0.11 0.37 0.90 -0.75 4.63 5.25 1s4tA19 HIS 140 HB2 -0.10 -0.01 0.12 -0.04 3.26 3.23 1s4tA19 HIS 140 HB3 0.06 0.16 -0.04 -0.04 3.20 3.33 1s4tA19 HIS 140 HD2 -0.03 -0.01 -0.09 -0.04 6.97 6.79 1s4tA19 HIS 140 HE1 0.03 0.15 0.01 -0.04 7.75 7.89 1s4tA19 PHE 141 H 0.37 0.20 -0.28 -0.55 8.34 8.08 1s4tA19 PHE 141 HA 0.09 -0.01 0.46 -0.75 4.62 4.40 1s4tA19 PHE 141 HB2 0.10 0.03 0.09 -0.04 3.15 3.33 1s4tA19 PHE 141 HB3 0.09 0.04 -0.05 -0.04 3.06 3.10 1s4tA19 PHE 141 HD2 0.05 -0.07 -0.01 -0.04 7.28 7.21 1s4tA19 PHE 141 HE2 0.02 0.00 0.00 -0.04 7.38 7.37 1s4tA19 PHE 141 HZ 0.02 0.02 0.01 -0.04 7.32 7.32 1s4tA19 GLY 142 H 0.17 0.12 0.03 -0.55 8.43 8.20 1s4tA19 GLY 142 HA2 0.12 0.08 0.30 -0.51 4.01 4.00 1s4tA19 GLY 142 HA3 -0.05 0.08 0.40 -0.51 4.01 3.94 1s4tA19 ASN 143 H -0.25 -0.00 0.18 -0.55 8.53 7.90 1s4tA19 ASN 143 HA -0.05 0.27 0.91 -0.75 4.76 5.14 1s4tA19 ASN 143 HB2 0.12 -0.08 -0.13 -0.04 2.88 2.75 1s4tA19 ASN 143 HB3 0.14 -0.03 -0.08 -0.04 2.79 2.78 1s4tA19 ASN 143 HD21 -0.01 -0.01 0.15 -0.04 7.03 7.12 1s4tA19 ASN 143 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 1s4tA19 ASP 144 H -0.70 -0.01 0.15 -0.55 8.40 7.30 1s4tA19 ASP 144 HA -1.31 0.03 0.35 -0.75 4.63 2.94 1s4tA19 ASP 144 HB2 -0.14 -0.00 -0.38 -0.04 2.71 2.14 1s4tA19 ASP 144 HB3 -0.14 0.12 0.16 -0.04 2.70 2.80 1s4tA19 TYR 145 H -1.45 0.11 -0.08 -0.55 8.29 6.33 1s4tA19 TYR 145 HA -0.09 0.20 0.40 -0.75 4.56 4.32 1s4tA19 TYR 145 HB2 -0.04 0.04 0.02 -0.04 3.06 3.04 1s4tA19 TYR 145 HB3 -0.05 0.07 0.05 -0.04 2.98 3.01 1s4tA19 TYR 145 HD2 -0.02 0.03 -0.10 -0.04 7.15 7.02 1s4tA19 TYR 145 HE2 0.05 0.08 0.05 -0.04 6.85 6.98 1s4tA19 GLU 146 H -0.26 0.04 -0.46 -0.55 8.60 7.37 1s4tA19 GLU 146 HA 0.09 0.17 0.61 -0.75 4.29 4.41 1s4tA19 GLU 146 HB2 0.13 0.06 -0.01 -0.04 2.09 2.23 1s4tA19 GLU 146 HB3 -0.38 0.02 0.14 -0.04 1.99 1.73 1s4tA19 GLU 146 HG2 0.25 0.06 -0.03 -0.04 2.34 2.58 1s4tA19 GLU 146 HG3 0.10 -0.12 -0.01 -0.04 2.34 2.26 1s4tA19 ASP 147 H -0.08 0.39 -0.59 -0.55 8.40 7.57 1s4tA19 ASP 147 HA -0.02 0.08 0.35 -0.75 4.63 4.28 1s4tA19 ASP 147 HB2 -0.05 0.09 0.09 -0.04 2.71 2.80 1s4tA19 ASP 147 HB3 -0.06 0.02 0.06 -0.04 2.70 2.67 1s4tA19 ARG 148 H -0.23 0.30 -0.34 -0.55 8.46 7.64 1s4tA19 ARG 148 HA -0.23 0.07 0.13 -0.75 4.34 3.56 1s4tA19 ARG 148 HB2 -0.94 -0.01 0.02 -0.04 1.90 0.93 1s4tA19 ARG 148 HB3 -0.55 0.01 0.08 -0.04 1.80 1.30 1s4tA19 ARG 148 HG2 -0.18 0.00 0.09 -0.04 1.67 1.54 1s4tA19 ARG 148 HG3 -0.21 0.00 0.06 -0.04 1.67 1.48 1s4tA19 ARG 148 HD2 -0.11 -0.01 0.02 -0.04 3.22 3.08 1s4tA19 ARG 148 HD3 -0.17 0.02 0.04 -0.04 3.22 3.06 1s4tA19 TYR 149 H -0.24 0.23 -0.88 -0.55 8.29 6.85 1s4tA19 TYR 149 HA -0.07 0.21 0.94 -0.75 4.56 4.88 1s4tA19 TYR 149 HB2 -1.05 0.03 0.13 -0.04 3.06 2.13 1s4tA19 TYR 149 HB3 -0.28 -0.00 -0.00 -0.04 2.98 2.65 1s4tA19 TYR 149 HD2 -0.23 -0.00 -0.00 -0.04 7.15 6.87 1s4tA19 TYR 149 HE2 -0.05 -0.00 -0.04 -0.04 6.85 6.71 1s4tA19 TYR 150 H -0.07 0.68 0.16 -0.55 8.29 8.51 1s4tA19 TYR 150 HA 0.06 0.15 0.42 -0.75 4.56 4.44 1s4tA19 TYR 150 HB2 0.07 -0.01 0.08 -0.04 3.06 3.16 1s4tA19 TYR 150 HB3 0.05 0.01 0.19 -0.04 2.98 3.19 1s4tA19 TYR 150 HD2 0.11 0.02 -0.16 -0.04 7.15 7.08 1s4tA19 TYR 150 HE2 0.05 0.00 -0.03 -0.04 6.85 6.83 1s4tA19 ARG 151 H 0.05 0.32 -0.68 -0.55 8.46 7.60 1s4tA19 ARG 151 HA -0.01 0.12 0.59 -0.75 4.34 4.28 1s4tA19 ARG 151 HB2 -0.09 -0.08 0.08 -0.04 1.90 1.76 1s4tA19 ARG 151 HB3 -0.05 0.04 0.04 -0.04 1.80 1.80 1s4tA19 ARG 151 HG2 -0.02 0.08 -0.23 -0.04 1.67 1.46 1s4tA19 ARG 151 HG3 -0.02 -0.01 -0.07 -0.04 1.67 1.53 1s4tA19 ARG 151 HD2 -0.04 0.04 -0.08 -0.04 3.22 3.10 1s4tA19 ARG 151 HD3 -0.03 -0.01 -0.04 -0.04 3.22 3.11 1s4tA19 GLU 152 H 0.04 0.54 -0.68 -0.55 8.60 7.95 1s4tA19 GLU 152 HA -0.02 0.11 0.55 -0.75 4.29 4.17 1s4tA19 GLU 152 HB2 0.00 -0.04 0.18 -0.04 2.09 2.19 1s4tA19 GLU 152 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 1s4tA19 GLU 152 HG2 0.01 0.20 -0.07 -0.04 2.34 2.44 1s4tA19 GLU 152 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.28 1s4tA19 ASN 153 H -0.13 -0.03 -0.95 -0.55 8.53 6.87 1s4tA19 ASN 153 HA -0.13 0.06 0.35 -0.75 4.76 4.29 1s4tA19 ASN 153 HB2 -0.05 -0.07 0.17 -0.04 2.88 2.89 1s4tA19 ASN 153 HB3 -0.04 0.20 -0.09 -0.04 2.79 2.82 1s4tA19 ASN 153 HD21 -0.04 -0.05 -0.01 -0.04 7.03 6.89 1s4tA19 ASN 153 HD22 -0.02 -0.04 -0.10 -0.04 7.74 7.53 1s4tA19 MET 154 H -0.33 0.39 0.11 -0.55 8.47 8.09 1s4tA19 MET 154 HA -0.58 0.20 0.86 -0.75 4.52 4.25 1s4tA19 MET 154 HB2 -0.13 0.00 0.00 -0.04 2.15 1.99 1s4tA19 MET 154 HB3 -0.10 -0.14 0.09 -0.04 2.03 1.84 1s4tA19 MET 154 HG2 -0.09 0.17 -0.17 -0.04 2.63 2.50 1s4tA19 MET 154 HG3 -0.09 -0.02 -0.46 -0.04 2.56 1.95 1s4tA19 MET 154 HE3 -0.02 0.03 -0.05 -0.04 2.10 2.02 1s4tA19 TYR 155 H -0.03 0.08 0.06 -0.55 8.29 7.85 1s4tA19 TYR 155 HA -0.00 0.28 0.71 -0.75 4.56 4.79 1s4tA19 TYR 155 HB2 -0.00 0.00 0.03 -0.04 3.06 3.05 1s4tA19 TYR 155 HB3 -0.00 0.03 -0.00 -0.04 2.98 2.97 1s4tA19 TYR 155 HD2 0.00 0.01 -0.08 -0.04 7.15 7.05 1s4tA19 TYR 155 HE2 0.01 0.02 -0.09 -0.04 6.85 6.75