============================================================================= 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 0.904 5.689 -1.285 -99.200 -91.000 PHE 7 1.000 3.079 13.552 2.737 -99.200 -91.000 TYR 11 0.840 -5.990 4.388 -2.423 -99.200 -91.000 TYR 15 0.840 -6.026 -2.593 -5.127 -99.200 -91.000 TYR 16 0.840 0.638 -2.575 -6.029 -99.200 -91.000 TYR 21 0.840 -1.793 -11.605 8.671 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4tA12 SER 135 HA 0.10 -0.19 0.17 -0.75 4.49 3.82 1s4tA12 SER 135 HB2 0.05 -0.01 -0.00 -0.04 3.95 3.95 1s4tA12 SER 135 HB3 0.03 0.01 -0.01 -0.04 3.93 3.93 1s4tA12 ARG 136 H 0.07 0.08 0.03 -0.55 8.46 8.10 1s4tA12 ARG 136 HA -0.06 0.22 0.71 -0.75 4.34 4.45 1s4tA12 ARG 136 HB2 -0.26 -0.10 -0.03 -0.04 1.90 1.47 1s4tA12 ARG 136 HB3 -0.23 0.06 -0.02 -0.04 1.80 1.57 1s4tA12 ARG 136 HG2 -0.08 0.08 0.09 -0.04 1.67 1.73 1s4tA12 ARG 136 HG3 -0.03 0.11 -0.43 -0.04 1.67 1.27 1s4tA12 ARG 136 HD2 -0.75 -0.05 -0.06 -0.04 3.22 2.32 1s4tA12 ARG 136 HD3 -0.26 -0.02 -0.01 -0.04 3.22 2.88 1s4tA12 PRO 137 HA -0.26 -0.04 0.51 -0.51 4.44 4.13 1s4tA12 PRO 137 HB2 -0.06 -0.01 0.00 -0.04 2.28 2.17 1s4tA12 PRO 137 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 1s4tA12 PRO 137 HG2 -0.06 0.05 0.07 -0.04 2.03 2.05 1s4tA12 PRO 137 HG3 -0.04 0.07 0.05 -0.04 2.03 2.07 1s4tA12 PRO 137 HD2 -0.10 0.14 0.20 -0.04 3.68 3.88 1s4tA12 PRO 137 HD3 -0.05 0.22 0.14 -0.04 3.65 3.91 1s4tA12 LEU 138 H -0.26 -0.14 0.13 -0.55 8.37 7.56 1s4tA12 LEU 138 HA -0.14 0.16 0.58 -0.75 4.35 4.20 1s4tA12 LEU 138 HB2 -0.36 0.11 -0.41 -0.04 1.64 0.94 1s4tA12 LEU 138 HB3 -0.22 -0.05 -0.06 -0.04 1.64 1.27 1s4tA12 LEU 138 HG -0.07 0.00 0.08 -0.04 1.64 1.62 1s4tA12 LEU 138 HD13 -0.12 0.01 0.02 -0.04 0.93 0.80 1s4tA12 LEU 138 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.77 1s4tA12 ILE 139 H -0.03 0.15 0.04 -0.55 8.25 7.86 1s4tA12 ILE 139 HA 0.07 -0.11 0.26 -0.75 4.18 3.65 1s4tA12 ILE 139 HB 0.03 0.09 0.24 -0.04 1.89 2.21 1s4tA12 ILE 139 HG12 0.00 0.02 0.10 -0.04 1.49 1.58 1s4tA12 ILE 139 HG13 0.03 0.05 0.06 -0.04 1.21 1.32 1s4tA12 ILE 139 HG23 0.23 -0.01 -0.03 -0.04 0.93 1.08 1s4tA12 ILE 139 HD13 0.04 -0.01 0.05 -0.04 0.88 0.91 1s4tA12 HIS 140 H 0.35 0.07 -0.11 -0.55 8.41 8.17 1s4tA12 HIS 140 HA 0.11 0.34 0.90 -0.75 4.63 5.22 1s4tA12 HIS 140 HB2 0.09 0.03 0.09 -0.04 3.26 3.43 1s4tA12 HIS 140 HB3 0.04 0.15 -0.13 -0.04 3.20 3.22 1s4tA12 HIS 140 HD2 0.06 -0.05 -0.07 -0.04 6.97 6.86 1s4tA12 HIS 140 HE1 -0.06 -0.06 0.05 -0.04 7.75 7.64 1s4tA12 PHE 141 H 0.55 0.17 -0.18 -0.55 8.34 8.33 1s4tA12 PHE 141 HA 0.04 -0.01 0.50 -0.75 4.62 4.39 1s4tA12 PHE 141 HB2 0.04 0.02 0.09 -0.04 3.15 3.27 1s4tA12 PHE 141 HB3 0.02 0.04 -0.06 -0.04 3.06 3.03 1s4tA12 PHE 141 HD2 0.04 -0.07 -0.02 -0.04 7.28 7.19 1s4tA12 PHE 141 HE2 0.02 0.00 -0.00 -0.04 7.38 7.36 1s4tA12 PHE 141 HZ 0.02 0.02 0.00 -0.04 7.32 7.31 1s4tA12 GLY 142 H 0.02 0.10 0.02 -0.55 8.43 8.02 1s4tA12 GLY 142 HA2 -0.04 0.12 0.34 -0.51 4.01 3.91 1s4tA12 GLY 142 HA3 -0.18 0.07 0.41 -0.51 4.01 3.80 1s4tA12 ASN 143 H -0.15 -0.02 0.19 -0.55 8.53 8.00 1s4tA12 ASN 143 HA -0.03 0.28 0.94 -0.75 4.76 5.20 1s4tA12 ASN 143 HB2 0.00 -0.07 -0.11 -0.04 2.88 2.67 1s4tA12 ASN 143 HB3 0.05 -0.05 -0.08 -0.04 2.79 2.67 1s4tA12 ASN 143 HD21 0.03 -0.00 0.09 -0.04 7.03 7.11 1s4tA12 ASN 143 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 1s4tA12 ASP 144 H -0.30 0.02 0.18 -0.55 8.40 7.75 1s4tA12 ASP 144 HA -0.53 0.05 0.37 -0.75 4.63 3.77 1s4tA12 ASP 144 HB2 -0.03 -0.02 -0.36 -0.04 2.71 2.26 1s4tA12 ASP 144 HB3 0.02 0.18 0.02 -0.04 2.70 2.88 1s4tA12 TYR 145 H 0.19 0.09 -0.01 -0.55 8.29 8.01 1s4tA12 TYR 145 HA 0.04 0.21 0.49 -0.75 4.56 4.55 1s4tA12 TYR 145 HB2 0.05 0.06 0.09 -0.04 3.06 3.22 1s4tA12 TYR 145 HB3 0.01 0.01 0.03 -0.04 2.98 2.98 1s4tA12 TYR 145 HD2 0.05 -0.03 -0.07 -0.04 7.15 7.05 1s4tA12 TYR 145 HE2 0.04 0.04 -0.04 -0.04 6.85 6.85 1s4tA12 GLU 146 H -0.43 0.03 -0.31 -0.55 8.60 7.34 1s4tA12 GLU 146 HA 0.09 0.17 0.59 -0.75 4.29 4.38 1s4tA12 GLU 146 HB2 0.03 0.06 -0.05 -0.04 2.09 2.09 1s4tA12 GLU 146 HB3 0.03 0.06 0.08 -0.04 1.99 2.12 1s4tA12 GLU 146 HG2 -0.35 0.08 -0.01 -0.04 2.34 2.02 1s4tA12 GLU 146 HG3 -1.57 -0.05 -0.07 -0.04 2.34 0.61 1s4tA12 ASP 147 H 0.07 0.36 -0.60 -0.55 8.40 7.68 1s4tA12 ASP 147 HA 0.14 0.17 0.24 -0.75 4.63 4.43 1s4tA12 ASP 147 HB2 0.07 0.08 0.14 -0.04 2.71 2.95 1s4tA12 ASP 147 HB3 0.06 -0.03 0.07 -0.04 2.70 2.77 1s4tA12 ARG 148 H 0.08 0.23 -0.49 -0.55 8.46 7.73 1s4tA12 ARG 148 HA -0.05 0.07 0.08 -0.75 4.34 3.68 1s4tA12 ARG 148 HB2 -0.30 0.03 -0.01 -0.04 1.90 1.58 1s4tA12 ARG 148 HB3 -0.23 0.00 0.07 -0.04 1.80 1.60 1s4tA12 ARG 148 HG2 0.02 -0.04 0.02 -0.04 1.67 1.63 1s4tA12 ARG 148 HG3 -0.01 0.01 0.04 -0.04 1.67 1.67 1s4tA12 ARG 148 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1s4tA12 ARG 148 HD3 -0.05 0.01 0.00 -0.04 3.22 3.15 1s4tA12 TYR 149 H 0.18 0.37 -0.62 -0.55 8.29 7.67 1s4tA12 TYR 149 HA -0.20 0.15 0.84 -0.75 4.56 4.59 1s4tA12 TYR 149 HB2 -0.32 0.16 0.04 -0.04 3.06 2.89 1s4tA12 TYR 149 HB3 -0.62 -0.04 0.06 -0.04 2.98 2.34 1s4tA12 TYR 149 HD2 -0.08 -0.01 0.01 -0.04 7.15 7.04 1s4tA12 TYR 149 HE2 0.04 0.00 -0.02 -0.04 6.85 6.83 1s4tA12 TYR 150 H 0.13 0.35 -0.29 -0.55 8.29 7.92 1s4tA12 TYR 150 HA 0.04 0.12 0.83 -0.75 4.56 4.78 1s4tA12 TYR 150 HB2 0.04 0.00 0.02 -0.04 3.06 3.08 1s4tA12 TYR 150 HB3 0.02 -0.01 0.06 -0.04 2.98 3.01 1s4tA12 TYR 150 HD2 0.03 0.07 -0.06 -0.04 7.15 7.15 1s4tA12 TYR 150 HE2 -0.04 -0.04 -0.04 -0.04 6.85 6.69 1s4tA12 ARG 151 H 0.03 0.15 -0.14 -0.55 8.46 7.95 1s4tA12 ARG 151 HA 0.04 0.26 0.17 -0.75 4.34 4.07 1s4tA12 ARG 151 HB2 -0.01 -0.04 0.16 -0.04 1.90 1.97 1s4tA12 ARG 151 HB3 -0.00 0.07 -0.04 -0.04 1.80 1.79 1s4tA12 ARG 151 HG2 -0.02 -0.02 -0.04 -0.04 1.67 1.55 1s4tA12 ARG 151 HG3 -0.01 -0.03 0.08 -0.04 1.67 1.67 1s4tA12 ARG 151 HD2 -0.01 -0.01 0.05 -0.04 3.22 3.21 1s4tA12 ARG 151 HD3 0.00 -0.12 0.01 -0.04 3.22 3.07 1s4tA12 GLU 152 H 0.05 0.52 -0.17 -0.55 8.60 8.46 1s4tA12 GLU 152 HA -0.00 0.08 0.47 -0.75 4.29 4.08 1s4tA12 GLU 152 HB2 0.02 0.12 0.12 -0.04 2.09 2.31 1s4tA12 GLU 152 HB3 0.01 -0.04 0.20 -0.04 1.99 2.12 1s4tA12 GLU 152 HG2 0.03 -0.03 0.01 -0.04 2.34 2.31 1s4tA12 GLU 152 HG3 0.03 -0.02 -0.09 -0.04 2.34 2.22 1s4tA12 ASN 153 H -0.03 0.24 -0.79 -0.55 8.53 7.40 1s4tA12 ASN 153 HA -0.06 0.07 0.51 -0.75 4.76 4.54 1s4tA12 ASN 153 HB2 -0.03 -0.07 0.14 -0.04 2.88 2.88 1s4tA12 ASN 153 HB3 -0.01 0.12 -0.08 -0.04 2.79 2.77 1s4tA12 ASN 153 HD21 -0.01 -0.07 -0.32 -0.04 7.03 6.58 1s4tA12 ASN 153 HD22 0.01 0.03 -0.16 -0.04 7.74 7.58 1s4tA12 MET 154 H -0.09 0.48 0.17 -0.55 8.47 8.49 1s4tA12 MET 154 HA -0.23 0.07 0.63 -0.75 4.52 4.23 1s4tA12 MET 154 HB2 -0.03 0.14 -0.35 -0.04 2.15 1.87 1s4tA12 MET 154 HB3 -0.01 0.02 -0.11 -0.04 2.03 1.88 1s4tA12 MET 154 HG2 0.03 0.02 -0.05 -0.04 2.63 2.59 1s4tA12 MET 154 HG3 0.06 -0.11 -0.09 -0.04 2.56 2.38 1s4tA12 MET 154 HE3 0.01 0.05 0.05 -0.04 2.10 2.17 1s4tA12 TYR 155 H -0.24 0.13 0.06 -0.55 8.29 7.69 1s4tA12 TYR 155 HA -0.01 0.13 0.34 -0.75 4.56 4.27 1s4tA12 TYR 155 HB2 -0.01 0.01 0.09 -0.04 3.06 3.11 1s4tA12 TYR 155 HB3 -0.01 0.03 0.08 -0.04 2.98 3.04 1s4tA12 TYR 155 HD2 -0.00 0.02 0.04 -0.04 7.15 7.16 1s4tA12 TYR 155 HE2 -0.00 0.01 0.00 -0.04 6.85 6.82