============================================================================= 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 1.177 4.733 0.849 -99.200 -91.000 PHE 7 1.000 3.176 12.825 0.590 -99.200 -91.000 TYR 11 0.840 -4.454 6.444 -2.010 -99.200 -91.000 TYR 15 0.840 -6.009 -1.229 -5.649 -99.200 -91.000 TYR 16 0.840 -0.973 -2.548 -7.449 -99.200 -91.000 TYR 21 0.840 2.333 -10.432 9.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4tA9 SER 135 HA 0.00 -0.16 0.15 -0.75 4.49 3.74 1s4tA9 SER 135 HB2 0.02 -0.05 -0.12 -0.04 3.95 3.76 1s4tA9 SER 135 HB3 0.02 0.01 0.01 -0.04 3.93 3.92 1s4tA9 ARG 136 H 0.01 0.00 -0.08 -0.55 8.46 7.84 1s4tA9 ARG 136 HA -0.11 0.29 0.89 -0.75 4.34 4.66 1s4tA9 ARG 136 HB2 -0.04 0.04 -0.31 -0.04 1.90 1.55 1s4tA9 ARG 136 HB3 -0.04 -0.15 -0.03 -0.04 1.80 1.54 1s4tA9 ARG 136 HG2 -0.11 0.17 -0.27 -0.04 1.67 1.42 1s4tA9 ARG 136 HG3 -0.04 0.01 -0.08 -0.04 1.67 1.52 1s4tA9 ARG 136 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.12 1s4tA9 ARG 136 HD3 0.08 0.15 -0.06 -0.04 3.22 3.35 1s4tA9 PRO 137 HA -1.54 -0.02 0.55 -0.51 4.44 2.92 1s4tA9 PRO 137 HB2 -0.23 -0.03 -0.02 -0.04 2.28 1.96 1s4tA9 PRO 137 HB3 -0.29 -0.02 0.05 -0.04 2.02 1.73 1s4tA9 PRO 137 HG2 -0.14 0.06 0.04 -0.04 2.03 1.95 1s4tA9 PRO 137 HG3 -0.12 0.05 0.01 -0.04 2.03 1.93 1s4tA9 PRO 137 HD2 -0.15 0.17 0.21 -0.04 3.68 3.88 1s4tA9 PRO 137 HD3 -0.14 0.23 0.00 -0.04 3.65 3.70 1s4tA9 LEU 138 H -0.31 -0.09 -0.05 -0.55 8.37 7.37 1s4tA9 LEU 138 HA -0.11 0.14 0.50 -0.75 4.35 4.13 1s4tA9 LEU 138 HB2 -0.11 0.07 -0.42 -0.04 1.64 1.14 1s4tA9 LEU 138 HB3 -0.03 0.07 -0.05 -0.04 1.64 1.58 1s4tA9 LEU 138 HG -0.04 -0.02 0.15 -0.04 1.64 1.69 1s4tA9 LEU 138 HD13 -0.06 0.01 0.03 -0.04 0.93 0.87 1s4tA9 LEU 138 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.85 1s4tA9 ILE 139 H -0.11 0.12 0.03 -0.55 8.25 7.73 1s4tA9 ILE 139 HA -0.15 -0.05 0.35 -0.75 4.18 3.58 1s4tA9 ILE 139 HB 0.01 0.21 0.39 -0.04 1.89 2.45 1s4tA9 ILE 139 HG12 -0.04 0.02 0.04 -0.04 1.49 1.47 1s4tA9 ILE 139 HG13 -0.00 0.05 0.08 -0.04 1.21 1.29 1s4tA9 ILE 139 HG23 -0.08 -0.01 -0.01 -0.04 0.93 0.78 1s4tA9 ILE 139 HD13 -0.11 -0.01 0.07 -0.04 0.88 0.80 1s4tA9 HIS 140 H -0.01 0.10 0.01 -0.55 8.41 7.96 1s4tA9 HIS 140 HA 0.00 0.29 0.71 -0.75 4.63 4.88 1s4tA9 HIS 140 HB2 -0.18 0.02 0.09 -0.04 3.26 3.15 1s4tA9 HIS 140 HB3 -0.09 0.08 -0.36 -0.04 3.20 2.79 1s4tA9 HIS 140 HD2 -0.15 -0.02 -0.11 -0.04 6.97 6.65 1s4tA9 HIS 140 HE1 -0.08 -0.02 -0.18 -0.04 7.75 7.43 1s4tA9 PHE 141 H -0.08 0.11 0.03 -0.55 8.34 7.85 1s4tA9 PHE 141 HA 0.03 0.01 0.49 -0.75 4.62 4.39 1s4tA9 PHE 141 HB2 0.07 0.02 0.09 -0.04 3.15 3.29 1s4tA9 PHE 141 HB3 0.04 0.06 -0.01 -0.04 3.06 3.11 1s4tA9 PHE 141 HD2 0.04 0.03 0.04 -0.04 7.28 7.36 1s4tA9 PHE 141 HE2 0.03 0.04 0.02 -0.04 7.38 7.43 1s4tA9 PHE 141 HZ 0.03 0.03 0.02 -0.04 7.32 7.36 1s4tA9 GLY 142 H 0.14 0.12 0.04 -0.55 8.43 8.18 1s4tA9 GLY 142 HA2 -0.14 0.14 0.25 -0.51 4.01 3.74 1s4tA9 GLY 142 HA3 0.10 0.06 0.42 -0.51 4.01 4.08 1s4tA9 ASN 143 H 0.02 0.01 0.18 -0.55 8.53 8.20 1s4tA9 ASN 143 HA 0.02 0.28 0.92 -0.75 4.76 5.22 1s4tA9 ASN 143 HB2 -0.00 -0.09 -0.10 -0.04 2.88 2.64 1s4tA9 ASN 143 HB3 0.10 0.01 -0.06 -0.04 2.79 2.80 1s4tA9 ASN 143 HD21 0.03 0.02 0.17 -0.04 7.03 7.21 1s4tA9 ASN 143 HD22 0.00 0.02 0.05 -0.04 7.74 7.77 1s4tA9 ASP 144 H -0.29 -0.05 0.13 -0.55 8.40 7.64 1s4tA9 ASP 144 HA -0.10 0.01 0.33 -0.75 4.63 4.12 1s4tA9 ASP 144 HB2 0.02 -0.01 -0.29 -0.04 2.71 2.40 1s4tA9 ASP 144 HB3 0.02 0.24 0.05 -0.04 2.70 2.97 1s4tA9 TYR 145 H -0.53 -0.03 0.11 -0.55 8.29 7.30 1s4tA9 TYR 145 HA -0.10 0.31 0.84 -0.75 4.56 4.85 1s4tA9 TYR 145 HB2 -0.03 0.06 0.02 -0.04 3.06 3.06 1s4tA9 TYR 145 HB3 -0.05 0.11 -0.18 -0.04 2.98 2.82 1s4tA9 TYR 145 HD2 -0.03 -0.09 -0.21 -0.04 7.15 6.78 1s4tA9 TYR 145 HE2 -0.01 0.07 -0.06 -0.04 6.85 6.80 1s4tA9 GLU 146 H -0.70 -0.03 0.13 -0.55 8.60 7.45 1s4tA9 GLU 146 HA -0.20 0.24 0.83 -0.75 4.29 4.41 1s4tA9 GLU 146 HB2 0.00 0.09 0.03 -0.04 2.09 2.17 1s4tA9 GLU 146 HB3 0.04 0.06 0.11 -0.04 1.99 2.16 1s4tA9 GLU 146 HG2 -0.29 0.10 0.03 -0.04 2.34 2.14 1s4tA9 GLU 146 HG3 -1.34 -0.09 0.06 -0.04 2.34 0.92 1s4tA9 ASP 147 H -0.24 0.06 -0.52 -0.55 8.40 7.15 1s4tA9 ASP 147 HA -0.09 0.15 0.09 -0.75 4.63 4.03 1s4tA9 ASP 147 HB2 -0.03 -0.17 -0.01 -0.04 2.71 2.45 1s4tA9 ASP 147 HB3 -0.11 0.13 -0.06 -0.04 2.70 2.62 1s4tA9 ARG 148 H -0.54 0.15 -0.34 -0.55 8.46 7.18 1s4tA9 ARG 148 HA -0.16 0.10 -0.12 -0.75 4.34 3.40 1s4tA9 ARG 148 HB2 -0.43 0.03 -0.05 -0.04 1.90 1.41 1s4tA9 ARG 148 HB3 -0.13 0.03 0.05 -0.04 1.80 1.71 1s4tA9 ARG 148 HG2 -0.26 -0.09 0.03 -0.04 1.67 1.31 1s4tA9 ARG 148 HG3 -0.14 0.03 0.03 -0.04 1.67 1.56 1s4tA9 ARG 148 HD2 -0.07 0.02 0.00 -0.04 3.22 3.13 1s4tA9 ARG 148 HD3 -0.10 -0.03 -0.07 -0.04 3.22 2.98 1s4tA9 TYR 149 H -0.83 0.09 -0.67 -0.55 8.29 6.33 1s4tA9 TYR 149 HA -0.21 0.11 0.67 -0.75 4.56 4.37 1s4tA9 TYR 149 HB2 -1.98 0.09 -0.00 -0.04 3.06 1.13 1s4tA9 TYR 149 HB3 -0.79 -0.02 0.03 -0.04 2.98 2.17 1s4tA9 TYR 149 HD2 -0.36 0.07 -0.07 -0.04 7.15 6.75 1s4tA9 TYR 149 HE2 -0.05 -0.02 0.01 -0.04 6.85 6.75 1s4tA9 TYR 150 H -0.14 0.45 -0.09 -0.55 8.29 7.96 1s4tA9 TYR 150 HA 0.04 0.17 0.68 -0.75 4.56 4.69 1s4tA9 TYR 150 HB2 0.01 0.06 0.10 -0.04 3.06 3.19 1s4tA9 TYR 150 HB3 0.01 -0.02 0.14 -0.04 2.98 3.07 1s4tA9 TYR 150 HD2 0.07 0.10 -0.17 -0.04 7.15 7.11 1s4tA9 TYR 150 HE2 0.08 -0.01 -0.03 -0.04 6.85 6.85 1s4tA9 ARG 151 H 0.04 0.24 -0.29 -0.55 8.46 7.90 1s4tA9 ARG 151 HA 0.00 0.09 0.01 -0.75 4.34 3.69 1s4tA9 ARG 151 HB2 -0.02 0.02 0.07 -0.04 1.90 1.94 1s4tA9 ARG 151 HB3 -0.05 0.02 -0.20 -0.04 1.80 1.54 1s4tA9 ARG 151 HG2 -0.02 0.07 -0.12 -0.04 1.67 1.56 1s4tA9 ARG 151 HG3 0.01 -0.03 -0.14 -0.04 1.67 1.47 1s4tA9 ARG 151 HD2 0.00 0.03 -0.01 -0.04 3.22 3.20 1s4tA9 ARG 151 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.12 1s4tA9 GLU 152 H 0.04 0.51 -0.41 -0.55 8.60 8.18 1s4tA9 GLU 152 HA -0.00 0.14 0.38 -0.75 4.29 4.06 1s4tA9 GLU 152 HB2 0.01 0.03 0.10 -0.04 2.09 2.20 1s4tA9 GLU 152 HB3 0.00 -0.01 0.14 -0.04 1.99 2.08 1s4tA9 GLU 152 HG2 0.07 -0.02 -0.18 -0.04 2.34 2.17 1s4tA9 GLU 152 HG3 0.04 -0.00 -0.02 -0.04 2.34 2.31 1s4tA9 ASN 153 H -0.04 0.33 -0.62 -0.55 8.53 7.66 1s4tA9 ASN 153 HA -0.06 0.14 0.51 -0.75 4.76 4.59 1s4tA9 ASN 153 HB2 -0.07 -0.05 0.21 -0.04 2.88 2.93 1s4tA9 ASN 153 HB3 -0.05 0.01 0.01 -0.04 2.79 2.72 1s4tA9 ASN 153 HD21 -0.08 -0.12 -0.01 -0.04 7.03 6.78 1s4tA9 ASN 153 HD22 -0.06 0.61 0.05 -0.04 7.74 8.30 1s4tA9 MET 154 H -0.07 0.29 0.18 -0.55 8.47 8.32 1s4tA9 MET 154 HA -0.25 0.13 0.92 -0.75 4.52 4.56 1s4tA9 MET 154 HB2 -0.06 0.01 -0.23 -0.04 2.15 1.84 1s4tA9 MET 154 HB3 -0.03 0.12 -0.02 -0.04 2.03 2.06 1s4tA9 MET 154 HG2 0.01 -0.11 0.10 -0.04 2.63 2.59 1s4tA9 MET 154 HG3 -0.07 -0.02 0.08 -0.04 2.56 2.51 1s4tA9 MET 154 HE3 0.04 -0.02 -0.04 -0.04 2.10 2.04 1s4tA9 TYR 155 H -0.46 0.11 0.06 -0.55 8.29 7.45 1s4tA9 TYR 155 HA -0.00 0.11 0.39 -0.75 4.56 4.30 1s4tA9 TYR 155 HB2 -0.00 0.02 0.07 -0.04 3.06 3.11 1s4tA9 TYR 155 HB3 -0.00 0.02 0.07 -0.04 2.98 3.03 1s4tA9 TYR 155 HD2 -0.00 0.02 0.04 -0.04 7.15 7.16 1s4tA9 TYR 155 HE2 -0.00 0.00 0.01 -0.04 6.85 6.82