============================================================================= 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 2.346 6.177 2.598 -99.200 -91.000 PHE 7 1.000 2.211 12.791 -2.655 -99.200 -91.000 TYR 11 0.840 -6.029 4.844 -0.489 -99.200 -91.000 TYR 15 0.840 -6.462 -0.224 -4.711 -99.200 -91.000 TYR 16 0.840 -0.038 -1.000 -6.935 -99.200 -91.000 TYR 21 0.840 -1.689 -9.842 7.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4tA16 SER 135 HA 0.08 -0.04 0.11 -0.75 4.49 3.89 1s4tA16 SER 135 HB2 0.06 0.01 0.07 -0.04 3.95 4.05 1s4tA16 SER 135 HB3 0.05 -0.06 0.04 -0.04 3.93 3.92 1s4tA16 ARG 136 H 0.19 0.16 -0.01 -0.55 8.46 8.24 1s4tA16 ARG 136 HA 0.03 0.23 0.71 -0.75 4.34 4.55 1s4tA16 ARG 136 HB2 0.06 0.06 -0.34 -0.04 1.90 1.64 1s4tA16 ARG 136 HB3 0.07 -0.17 -0.22 -0.04 1.80 1.44 1s4tA16 ARG 136 HG2 -0.01 -0.05 -0.63 -0.04 1.67 0.94 1s4tA16 ARG 136 HG3 0.01 0.07 -0.06 -0.04 1.67 1.65 1s4tA16 ARG 136 HD2 0.07 0.04 -0.07 -0.04 3.22 3.22 1s4tA16 ARG 136 HD3 0.08 -0.13 -0.18 -0.04 3.22 2.95 1s4tA16 PRO 137 HA -0.31 -0.04 0.76 -0.51 4.44 4.34 1s4tA16 PRO 137 HB2 -0.11 0.03 0.01 -0.04 2.28 2.17 1s4tA16 PRO 137 HB3 -0.15 0.00 0.09 -0.04 2.02 1.92 1s4tA16 PRO 137 HG2 -0.05 0.07 0.11 -0.04 2.03 2.11 1s4tA16 PRO 137 HG3 -0.06 0.05 0.05 -0.04 2.03 2.03 1s4tA16 PRO 137 HD2 -0.02 0.17 0.19 -0.04 3.68 3.98 1s4tA16 PRO 137 HD3 -0.02 0.16 0.03 -0.04 3.65 3.78 1s4tA16 LEU 138 H -0.19 -0.01 0.01 -0.55 8.37 7.63 1s4tA16 LEU 138 HA -0.11 0.15 0.47 -0.75 4.35 4.11 1s4tA16 LEU 138 HB2 -0.07 -0.06 -0.41 -0.04 1.64 1.06 1s4tA16 LEU 138 HB3 -0.11 0.13 0.02 -0.04 1.64 1.64 1s4tA16 LEU 138 HG -0.14 0.11 0.07 -0.04 1.64 1.63 1s4tA16 LEU 138 HD13 -0.42 -0.01 -0.04 -0.04 0.93 0.41 1s4tA16 LEU 138 HD23 -0.22 -0.01 0.10 -0.04 0.89 0.71 1s4tA16 ILE 139 H -0.14 0.09 0.04 -0.55 8.25 7.69 1s4tA16 ILE 139 HA -0.21 -0.03 0.37 -0.75 4.18 3.56 1s4tA16 ILE 139 HB 0.02 0.21 0.37 -0.04 1.89 2.44 1s4tA16 ILE 139 HG12 -0.06 0.01 0.01 -0.04 1.49 1.40 1s4tA16 ILE 139 HG13 -0.01 0.04 0.08 -0.04 1.21 1.29 1s4tA16 ILE 139 HG23 -0.09 -0.03 -0.01 -0.04 0.93 0.76 1s4tA16 ILE 139 HD13 -0.12 -0.01 0.07 -0.04 0.88 0.79 1s4tA16 HIS 140 H -0.05 0.14 0.01 -0.55 8.41 7.97 1s4tA16 HIS 140 HA 0.01 0.34 0.85 -0.75 4.63 5.07 1s4tA16 HIS 140 HB2 0.01 -0.17 0.18 -0.04 3.26 3.24 1s4tA16 HIS 140 HB3 -0.03 0.14 -0.11 -0.04 3.20 3.15 1s4tA16 HIS 140 HD2 -0.12 -0.01 -0.26 -0.04 6.97 6.53 1s4tA16 HIS 140 HE1 -0.01 0.06 -0.09 -0.04 7.75 7.67 1s4tA16 PHE 141 H 0.03 0.11 -0.10 -0.55 8.34 7.82 1s4tA16 PHE 141 HA 0.08 0.03 0.58 -0.75 4.62 4.55 1s4tA16 PHE 141 HB2 0.05 0.03 0.07 -0.04 3.15 3.26 1s4tA16 PHE 141 HB3 0.04 0.05 -0.05 -0.04 3.06 3.07 1s4tA16 PHE 141 HD2 0.03 0.03 0.02 -0.04 7.28 7.32 1s4tA16 PHE 141 HE2 0.01 0.03 0.02 -0.04 7.38 7.40 1s4tA16 PHE 141 HZ 0.01 0.02 0.01 -0.04 7.32 7.33 1s4tA16 GLY 142 H 0.13 0.13 0.02 -0.55 8.43 8.17 1s4tA16 GLY 142 HA2 0.03 0.10 0.45 -0.51 4.01 4.08 1s4tA16 GLY 142 HA3 0.10 0.06 0.42 -0.51 4.01 4.08 1s4tA16 ASN 143 H -0.06 0.07 0.14 -0.55 8.53 8.13 1s4tA16 ASN 143 HA -0.06 0.22 0.87 -0.75 4.76 5.04 1s4tA16 ASN 143 HB2 -0.04 -0.10 -0.20 -0.04 2.88 2.49 1s4tA16 ASN 143 HB3 -0.03 -0.03 -0.13 -0.04 2.79 2.56 1s4tA16 ASN 143 HD21 -0.02 0.03 0.11 -0.04 7.03 7.11 1s4tA16 ASN 143 HD22 -0.06 0.00 0.03 -0.04 7.74 7.68 1s4tA16 ASP 144 H -0.04 0.05 0.16 -0.55 8.40 8.02 1s4tA16 ASP 144 HA -0.15 0.00 0.39 -0.75 4.63 4.12 1s4tA16 ASP 144 HB2 -0.55 -0.07 -0.25 -0.04 2.71 1.81 1s4tA16 ASP 144 HB3 -0.08 0.22 -0.04 -0.04 2.70 2.76 1s4tA16 TYR 145 H 0.15 -0.05 0.10 -0.55 8.29 7.93 1s4tA16 TYR 145 HA 0.06 0.32 0.90 -0.75 4.56 5.08 1s4tA16 TYR 145 HB2 0.06 0.02 0.05 -0.04 3.06 3.15 1s4tA16 TYR 145 HB3 0.01 0.15 -0.33 -0.04 2.98 2.77 1s4tA16 TYR 145 HD2 0.06 -0.10 -0.12 -0.04 7.15 6.95 1s4tA16 TYR 145 HE2 0.04 0.06 -0.03 -0.04 6.85 6.87 1s4tA16 GLU 146 H -0.20 0.04 0.05 -0.55 8.60 7.95 1s4tA16 GLU 146 HA -0.25 0.15 0.36 -0.75 4.29 3.79 1s4tA16 GLU 146 HB2 -0.04 0.09 0.00 -0.04 2.09 2.10 1s4tA16 GLU 146 HB3 -0.16 0.05 0.11 -0.04 1.99 1.95 1s4tA16 GLU 146 HG2 -0.34 0.11 0.02 -0.04 2.34 2.09 1s4tA16 GLU 146 HG3 -1.28 -0.06 -0.02 -0.04 2.34 0.94 1s4tA16 ASP 147 H 0.07 0.18 -1.12 -0.55 8.40 6.98 1s4tA16 ASP 147 HA 0.10 0.12 0.03 -0.75 4.63 4.12 1s4tA16 ASP 147 HB2 0.08 0.02 -0.04 -0.04 2.71 2.73 1s4tA16 ASP 147 HB3 0.07 -0.03 -0.17 -0.04 2.70 2.53 1s4tA16 ARG 148 H 0.10 0.23 -0.28 -0.55 8.46 7.96 1s4tA16 ARG 148 HA -0.02 0.06 0.02 -0.75 4.34 3.65 1s4tA16 ARG 148 HB2 -0.24 0.02 -0.02 -0.04 1.90 1.63 1s4tA16 ARG 148 HB3 -0.18 0.03 0.06 -0.04 1.80 1.66 1s4tA16 ARG 148 HG2 0.04 -0.01 0.03 -0.04 1.67 1.68 1s4tA16 ARG 148 HG3 -0.01 0.03 0.01 -0.04 1.67 1.66 1s4tA16 ARG 148 HD2 0.01 0.01 -0.02 -0.04 3.22 3.19 1s4tA16 ARG 148 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 1s4tA16 TYR 149 H 0.24 0.24 -0.68 -0.55 8.29 7.55 1s4tA16 TYR 149 HA -0.21 0.14 0.72 -0.75 4.56 4.45 1s4tA16 TYR 149 HB2 -0.01 0.17 0.06 -0.04 3.06 3.24 1s4tA16 TYR 149 HB3 -0.49 -0.01 0.01 -0.04 2.98 2.45 1s4tA16 TYR 149 HD2 -0.11 -0.04 -0.04 -0.04 7.15 6.92 1s4tA16 TYR 149 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 1s4tA16 TYR 150 H 0.18 0.33 -0.21 -0.55 8.29 8.04 1s4tA16 TYR 150 HA 0.04 0.16 0.83 -0.75 4.56 4.83 1s4tA16 TYR 150 HB2 0.03 0.04 0.07 -0.04 3.06 3.16 1s4tA16 TYR 150 HB3 0.02 -0.02 0.14 -0.04 2.98 3.07 1s4tA16 TYR 150 HD2 0.02 0.02 -0.04 -0.04 7.15 7.11 1s4tA16 TYR 150 HE2 -0.02 -0.03 -0.02 -0.04 6.85 6.73 1s4tA16 ARG 151 H 0.03 0.20 -0.15 -0.55 8.46 7.99 1s4tA16 ARG 151 HA 0.06 0.13 -0.01 -0.75 4.34 3.77 1s4tA16 ARG 151 HB2 0.03 -0.15 0.05 -0.04 1.90 1.79 1s4tA16 ARG 151 HB3 0.03 0.08 -0.07 -0.04 1.80 1.80 1s4tA16 ARG 151 HG2 -0.01 0.07 -0.06 -0.04 1.67 1.63 1s4tA16 ARG 151 HG3 0.01 -0.04 -0.07 -0.04 1.67 1.53 1s4tA16 ARG 151 HD2 0.03 0.02 -0.03 -0.04 3.22 3.20 1s4tA16 ARG 151 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 1s4tA16 GLU 152 H 0.08 0.60 -0.39 -0.55 8.60 8.34 1s4tA16 GLU 152 HA 0.02 0.16 0.58 -0.75 4.29 4.29 1s4tA16 GLU 152 HB2 0.04 0.05 0.11 -0.04 2.09 2.26 1s4tA16 GLU 152 HB3 0.02 -0.00 0.15 -0.04 1.99 2.12 1s4tA16 GLU 152 HG2 0.08 -0.04 -0.20 -0.04 2.34 2.14 1s4tA16 GLU 152 HG3 0.05 0.00 -0.03 -0.04 2.34 2.32 1s4tA16 ASN 153 H -0.00 0.15 -0.55 -0.55 8.53 7.58 1s4tA16 ASN 153 HA -0.03 0.07 0.14 -0.75 4.76 4.19 1s4tA16 ASN 153 HB2 -0.02 -0.04 0.24 -0.04 2.88 3.02 1s4tA16 ASN 153 HB3 -0.01 0.13 0.17 -0.04 2.79 3.04 1s4tA16 ASN 153 HD21 -0.03 -0.09 0.01 -0.04 7.03 6.88 1s4tA16 ASN 153 HD22 0.01 0.41 0.03 -0.04 7.74 8.15 1s4tA16 MET 154 H -0.04 0.42 0.20 -0.55 8.47 8.50 1s4tA16 MET 154 HA -0.24 0.18 0.81 -0.75 4.52 4.52 1s4tA16 MET 154 HB2 -0.02 -0.01 -0.40 -0.04 2.15 1.68 1s4tA16 MET 154 HB3 0.00 -0.03 -0.10 -0.04 2.03 1.85 1s4tA16 MET 154 HG2 -0.15 -0.24 0.12 -0.04 2.63 2.32 1s4tA16 MET 154 HG3 -0.10 0.15 0.03 -0.04 2.56 2.59 1s4tA16 MET 154 HE3 0.10 0.01 0.01 -0.04 2.10 2.18 1s4tA16 TYR 155 H -0.44 0.13 0.05 -0.55 8.29 7.48 1s4tA16 TYR 155 HA 0.00 0.13 0.46 -0.75 4.56 4.40 1s4tA16 TYR 155 HB2 0.00 0.01 0.07 -0.04 3.06 3.10 1s4tA16 TYR 155 HB3 0.00 0.03 0.08 -0.04 2.98 3.05 1s4tA16 TYR 155 HD2 0.01 0.02 0.03 -0.04 7.15 7.17 1s4tA16 TYR 155 HE2 0.01 0.01 0.01 -0.04 6.85 6.84