============================================================================= 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 1.792 4.641 -0.189 -99.200 -91.000 PHE 7 1.000 2.503 13.200 2.540 -99.200 -91.000 TYR 11 0.840 -3.929 6.248 -0.682 -99.200 -91.000 TYR 15 0.840 -5.784 -2.659 -6.321 -99.200 -91.000 TYR 16 0.840 0.996 -3.680 -6.047 -99.200 -91.000 TYR 21 0.840 1.499 -11.811 8.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4tA5 SER 135 HA 0.14 0.01 0.26 -0.75 4.49 4.14 1s4tA5 SER 135 HB2 0.14 -0.01 -0.10 -0.04 3.95 3.93 1s4tA5 SER 135 HB3 0.17 -0.10 -0.07 -0.04 3.93 3.89 1s4tA5 ARG 136 H -0.10 0.01 0.07 -0.55 8.46 7.89 1s4tA5 ARG 136 HA -0.07 0.10 0.37 -0.75 4.34 3.99 1s4tA5 ARG 136 HB2 -0.16 -0.06 -0.05 -0.04 1.90 1.59 1s4tA5 ARG 136 HB3 -0.13 0.08 0.05 -0.04 1.80 1.76 1s4tA5 ARG 136 HG2 -0.40 -0.06 0.10 -0.04 1.67 1.27 1s4tA5 ARG 136 HG3 -0.34 -0.00 0.02 -0.04 1.67 1.32 1s4tA5 ARG 136 HD2 -0.11 -0.00 0.02 -0.04 3.22 3.09 1s4tA5 ARG 136 HD3 -0.08 0.06 0.03 -0.04 3.22 3.18 1s4tA5 PRO 137 HA -0.40 0.01 0.70 -0.51 4.44 4.23 1s4tA5 PRO 137 HB2 -0.10 -0.02 0.05 -0.04 2.28 2.16 1s4tA5 PRO 137 HB3 -0.11 0.04 0.12 -0.04 2.02 2.03 1s4tA5 PRO 137 HG2 -0.07 0.02 0.14 -0.04 2.03 2.07 1s4tA5 PRO 137 HG3 -0.06 0.06 0.10 -0.04 2.03 2.10 1s4tA5 PRO 137 HD2 -0.09 0.07 0.22 -0.04 3.68 3.84 1s4tA5 PRO 137 HD3 -0.07 0.19 0.21 -0.04 3.65 3.94 1s4tA5 LEU 138 H -0.42 -0.04 0.10 -0.55 8.37 7.47 1s4tA5 LEU 138 HA -0.09 0.20 0.77 -0.75 4.35 4.48 1s4tA5 LEU 138 HB2 -0.04 -0.03 -0.10 -0.04 1.64 1.43 1s4tA5 LEU 138 HB3 -0.00 0.02 0.05 -0.04 1.64 1.66 1s4tA5 LEU 138 HG -0.11 -0.03 -0.88 -0.04 1.64 0.58 1s4tA5 LEU 138 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 1s4tA5 LEU 138 HD23 -0.06 0.03 -0.06 -0.04 0.89 0.76 1s4tA5 ILE 139 H -0.08 0.15 -0.03 -0.55 8.25 7.75 1s4tA5 ILE 139 HA -0.08 -0.06 0.22 -0.75 4.18 3.50 1s4tA5 ILE 139 HB -0.10 0.08 0.27 -0.04 1.89 2.09 1s4tA5 ILE 139 HG12 -0.06 0.02 0.07 -0.04 1.49 1.48 1s4tA5 ILE 139 HG13 -0.05 0.04 0.05 -0.04 1.21 1.22 1s4tA5 ILE 139 HG23 0.07 -0.00 -0.03 -0.04 0.93 0.93 1s4tA5 ILE 139 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.83 1s4tA5 HIS 140 H -0.13 0.11 -0.12 -0.55 8.41 7.72 1s4tA5 HIS 140 HA 0.16 0.35 0.70 -0.75 4.63 5.08 1s4tA5 HIS 140 HB2 -0.18 -0.07 0.12 -0.04 3.26 3.09 1s4tA5 HIS 140 HB3 0.04 0.11 -0.05 -0.04 3.20 3.26 1s4tA5 HIS 140 HD2 -0.03 -0.03 -0.18 -0.04 6.97 6.67 1s4tA5 HIS 140 HE1 -0.06 0.28 -0.21 -0.04 7.75 7.71 1s4tA5 PHE 141 H 0.46 0.25 -0.38 -0.55 8.34 8.12 1s4tA5 PHE 141 HA 0.08 -0.01 0.44 -0.75 4.62 4.38 1s4tA5 PHE 141 HB2 0.10 0.05 0.11 -0.04 3.15 3.37 1s4tA5 PHE 141 HB3 0.09 0.02 -0.05 -0.04 3.06 3.08 1s4tA5 PHE 141 HD2 0.05 -0.07 -0.04 -0.04 7.28 7.19 1s4tA5 PHE 141 HE2 0.02 -0.00 -0.00 -0.04 7.38 7.35 1s4tA5 PHE 141 HZ 0.01 0.01 0.00 -0.04 7.32 7.31 1s4tA5 GLY 142 H 0.12 0.11 0.03 -0.55 8.43 8.14 1s4tA5 GLY 142 HA2 0.05 0.13 0.29 -0.51 4.01 3.96 1s4tA5 GLY 142 HA3 -0.12 0.06 0.39 -0.51 4.01 3.83 1s4tA5 ASN 143 H -0.36 0.01 0.17 -0.55 8.53 7.80 1s4tA5 ASN 143 HA -0.10 0.27 0.89 -0.75 4.76 5.06 1s4tA5 ASN 143 HB2 0.08 -0.08 -0.10 -0.04 2.88 2.74 1s4tA5 ASN 143 HB3 0.09 -0.02 -0.11 -0.04 2.79 2.71 1s4tA5 ASN 143 HD21 -0.04 0.02 0.14 -0.04 7.03 7.11 1s4tA5 ASN 143 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 1s4tA5 ASP 144 H -0.86 -0.03 0.15 -0.55 8.40 7.12 1s4tA5 ASP 144 HA -1.18 0.04 0.35 -0.75 4.63 3.09 1s4tA5 ASP 144 HB2 -0.30 -0.03 -0.31 -0.04 2.71 2.03 1s4tA5 ASP 144 HB3 -0.20 0.13 0.18 -0.04 2.70 2.77 1s4tA5 TYR 145 H -1.54 0.13 0.00 -0.55 8.29 6.33 1s4tA5 TYR 145 HA -0.02 0.20 0.30 -0.75 4.56 4.28 1s4tA5 TYR 145 HB2 0.03 0.04 0.03 -0.04 3.06 3.11 1s4tA5 TYR 145 HB3 -0.00 0.06 0.05 -0.04 2.98 3.04 1s4tA5 TYR 145 HD2 0.02 0.02 -0.07 -0.04 7.15 7.08 1s4tA5 TYR 145 HE2 0.06 0.09 0.03 -0.04 6.85 6.99 1s4tA5 GLU 146 H -0.02 0.07 -0.49 -0.55 8.60 7.61 1s4tA5 GLU 146 HA 0.35 0.17 0.71 -0.75 4.29 4.76 1s4tA5 GLU 146 HB2 0.22 0.10 -0.00 -0.04 2.09 2.37 1s4tA5 GLU 146 HB3 0.40 0.01 0.12 -0.04 1.99 2.48 1s4tA5 GLU 146 HG2 0.23 0.06 -0.01 -0.04 2.34 2.58 1s4tA5 GLU 146 HG3 0.35 -0.05 -0.09 -0.04 2.34 2.50 1s4tA5 ASP 147 H 0.04 0.23 -0.64 -0.55 8.40 7.48 1s4tA5 ASP 147 HA 0.03 0.11 0.20 -0.75 4.63 4.20 1s4tA5 ASP 147 HB2 -0.02 0.18 0.14 -0.04 2.71 2.97 1s4tA5 ASP 147 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.67 1s4tA5 ARG 148 H -0.07 0.17 -0.47 -0.55 8.46 7.53 1s4tA5 ARG 148 HA -0.17 0.09 0.09 -0.75 4.34 3.60 1s4tA5 ARG 148 HB2 -0.78 -0.00 -0.03 -0.04 1.90 1.05 1s4tA5 ARG 148 HB3 -0.43 0.01 0.08 -0.04 1.80 1.43 1s4tA5 ARG 148 HG2 -0.10 0.05 0.05 -0.04 1.67 1.63 1s4tA5 ARG 148 HG3 -0.15 0.00 0.03 -0.04 1.67 1.51 1s4tA5 ARG 148 HD2 -0.08 -0.05 -0.15 -0.04 3.22 2.90 1s4tA5 ARG 148 HD3 -0.06 0.00 -0.02 -0.04 3.22 3.11 1s4tA5 TYR 149 H 0.03 0.33 -0.67 -0.55 8.29 7.44 1s4tA5 TYR 149 HA -0.17 0.20 0.94 -0.75 4.56 4.78 1s4tA5 TYR 149 HB2 0.14 0.04 0.10 -0.04 3.06 3.30 1s4tA5 TYR 149 HB3 -0.34 -0.02 0.01 -0.04 2.98 2.59 1s4tA5 TYR 149 HD2 0.02 -0.00 -0.00 -0.04 7.15 7.13 1s4tA5 TYR 149 HE2 0.03 0.00 -0.03 -0.04 6.85 6.81 1s4tA5 TYR 150 H 0.22 0.64 0.06 -0.55 8.29 8.67 1s4tA5 TYR 150 HA 0.06 0.21 0.89 -0.75 4.56 4.97 1s4tA5 TYR 150 HB2 0.10 0.02 0.15 -0.04 3.06 3.28 1s4tA5 TYR 150 HB3 0.06 -0.06 0.21 -0.04 2.98 3.14 1s4tA5 TYR 150 HD2 0.09 -0.00 -0.01 -0.04 7.15 7.19 1s4tA5 TYR 150 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 1s4tA5 ARG 151 H 0.03 0.31 -0.11 -0.55 8.46 8.14 1s4tA5 ARG 151 HA 0.03 0.18 0.83 -0.75 4.34 4.63 1s4tA5 ARG 151 HB2 -0.01 0.00 0.33 -0.04 1.90 2.18 1s4tA5 ARG 151 HB3 -0.00 0.01 0.22 -0.04 1.80 1.98 1s4tA5 ARG 151 HG2 -0.01 0.10 0.05 -0.04 1.67 1.76 1s4tA5 ARG 151 HG3 -0.00 -0.06 0.06 -0.04 1.67 1.62 1s4tA5 ARG 151 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.16 1s4tA5 ARG 151 HD3 0.01 0.25 0.16 -0.04 3.22 3.60 1s4tA5 GLU 152 H 0.09 0.43 -0.71 -0.55 8.60 7.86 1s4tA5 GLU 152 HA 0.01 0.11 0.45 -0.75 4.29 4.11 1s4tA5 GLU 152 HB2 0.04 -0.02 0.14 -0.04 2.09 2.21 1s4tA5 GLU 152 HB3 0.09 -0.03 0.02 -0.04 1.99 2.03 1s4tA5 GLU 152 HG2 0.07 0.18 -0.09 -0.04 2.34 2.45 1s4tA5 GLU 152 HG3 0.03 -0.01 -0.04 -0.04 2.34 2.28 1s4tA5 ASN 153 H -0.04 0.19 -0.99 -0.55 8.53 7.14 1s4tA5 ASN 153 HA -0.07 0.17 0.78 -0.75 4.76 4.88 1s4tA5 ASN 153 HB2 -0.03 0.01 -0.11 -0.04 2.88 2.70 1s4tA5 ASN 153 HB3 -0.04 -0.05 0.07 -0.04 2.79 2.73 1s4tA5 ASN 153 HD21 -0.02 -0.07 0.03 -0.04 7.03 6.93 1s4tA5 ASN 153 HD22 0.00 -0.01 -0.09 -0.04 7.74 7.60 1s4tA5 MET 154 H -0.10 0.45 0.08 -0.55 8.47 8.35 1s4tA5 MET 154 HA -0.24 0.07 0.76 -0.75 4.52 4.36 1s4tA5 MET 154 HB2 -0.06 0.10 -0.27 -0.04 2.15 1.88 1s4tA5 MET 154 HB3 -0.04 0.01 0.02 -0.04 2.03 1.97 1s4tA5 MET 154 HG2 0.00 -0.06 -0.24 -0.04 2.63 2.30 1s4tA5 MET 154 HG3 -0.02 -0.04 0.04 -0.04 2.56 2.51 1s4tA5 MET 154 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.02 1s4tA5 TYR 155 H -0.30 0.13 0.05 -0.55 8.29 7.62 1s4tA5 TYR 155 HA -0.00 0.13 0.26 -0.75 4.56 4.20 1s4tA5 TYR 155 HB2 -0.00 0.01 0.09 -0.04 3.06 3.11 1s4tA5 TYR 155 HB3 -0.00 0.03 0.07 -0.04 2.98 3.04 1s4tA5 TYR 155 HD2 0.00 0.02 0.01 -0.04 7.15 7.14 1s4tA5 TYR 155 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80