============================================================================= 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 1.918 5.398 0.705 -99.200 -91.000 PHE 7 1.000 1.450 14.515 -0.559 -99.200 -91.000 TYR 11 0.840 -4.199 6.201 -1.484 -99.200 -91.000 TYR 15 0.840 -5.368 -0.232 -4.445 -99.200 -91.000 TYR 16 0.840 0.452 -1.140 -5.271 -99.200 -91.000 TYR 21 0.840 -0.260 -12.389 9.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4tA11 SER 135 HA 0.14 -0.27 0.08 -0.75 4.49 3.68 1s4tA11 SER 135 HB2 0.06 0.04 -0.04 -0.04 3.95 3.97 1s4tA11 SER 135 HB3 0.13 -0.04 -0.10 -0.04 3.93 3.87 1s4tA11 ARG 136 H 0.34 0.06 0.11 -0.55 8.46 8.41 1s4tA11 ARG 136 HA 0.05 0.24 0.28 -0.75 4.34 4.16 1s4tA11 ARG 136 HB2 0.16 -0.10 -0.05 -0.04 1.90 1.87 1s4tA11 ARG 136 HB3 -0.03 0.06 -0.13 -0.04 1.80 1.65 1s4tA11 ARG 136 HG2 -0.10 0.01 0.15 -0.04 1.67 1.69 1s4tA11 ARG 136 HG3 -0.10 0.20 0.01 -0.04 1.67 1.73 1s4tA11 ARG 136 HD2 -1.39 -0.04 -0.06 -0.04 3.22 1.69 1s4tA11 ARG 136 HD3 -0.37 -0.01 -0.04 -0.04 3.22 2.76 1s4tA11 PRO 137 HA -0.21 -0.02 0.81 -0.51 4.44 4.51 1s4tA11 PRO 137 HB2 -0.06 0.03 0.06 -0.04 2.28 2.27 1s4tA11 PRO 137 HB3 -0.07 0.02 0.11 -0.04 2.02 2.04 1s4tA11 PRO 137 HG2 -0.04 0.05 0.13 -0.04 2.03 2.13 1s4tA11 PRO 137 HG3 -0.04 0.06 0.07 -0.04 2.03 2.09 1s4tA11 PRO 137 HD2 -0.04 0.14 0.20 -0.04 3.68 3.94 1s4tA11 PRO 137 HD3 -0.02 0.19 0.06 -0.04 3.65 3.84 1s4tA11 LEU 138 H -0.21 0.07 0.07 -0.55 8.37 7.75 1s4tA11 LEU 138 HA -0.02 0.21 0.61 -0.75 4.35 4.39 1s4tA11 LEU 138 HB2 0.09 -0.05 -0.20 -0.04 1.64 1.43 1s4tA11 LEU 138 HB3 0.06 0.05 0.08 -0.04 1.64 1.78 1s4tA11 LEU 138 HG 0.03 -0.03 -0.62 -0.04 1.64 0.98 1s4tA11 LEU 138 HD13 0.20 -0.01 -0.10 -0.04 0.93 0.99 1s4tA11 LEU 138 HD23 -0.00 0.03 0.05 -0.04 0.89 0.93 1s4tA11 ILE 139 H -0.09 0.09 0.01 -0.55 8.25 7.71 1s4tA11 ILE 139 HA -0.08 -0.03 0.34 -0.75 4.18 3.65 1s4tA11 ILE 139 HB -0.02 0.17 0.42 -0.04 1.89 2.42 1s4tA11 ILE 139 HG12 -0.02 -0.00 -0.01 -0.04 1.49 1.42 1s4tA11 ILE 139 HG13 0.01 0.04 0.05 -0.04 1.21 1.27 1s4tA11 ILE 139 HG23 0.19 -0.02 -0.02 -0.04 0.93 1.04 1s4tA11 ILE 139 HD13 -0.00 -0.01 0.06 -0.04 0.88 0.89 1s4tA11 HIS 140 H -0.10 0.14 -0.04 -0.55 8.41 7.87 1s4tA11 HIS 140 HA 0.11 0.35 0.84 -0.75 4.63 5.18 1s4tA11 HIS 140 HB2 -0.24 -0.05 0.14 -0.04 3.26 3.07 1s4tA11 HIS 140 HB3 0.03 0.10 -0.05 -0.04 3.20 3.23 1s4tA11 HIS 140 HD2 -0.03 -0.02 -0.09 -0.04 6.97 6.79 1s4tA11 HIS 140 HE1 -0.02 0.07 0.01 -0.04 7.75 7.76 1s4tA11 PHE 141 H 0.50 0.24 -0.26 -0.55 8.34 8.27 1s4tA11 PHE 141 HA 0.08 -0.00 0.48 -0.75 4.62 4.42 1s4tA11 PHE 141 HB2 0.10 0.04 0.10 -0.04 3.15 3.36 1s4tA11 PHE 141 HB3 0.09 0.03 -0.05 -0.04 3.06 3.10 1s4tA11 PHE 141 HD2 0.05 -0.07 -0.02 -0.04 7.28 7.20 1s4tA11 PHE 141 HE2 0.02 0.00 0.00 -0.04 7.38 7.37 1s4tA11 PHE 141 HZ 0.02 0.01 0.01 -0.04 7.32 7.32 1s4tA11 GLY 142 H 0.11 0.12 0.04 -0.55 8.43 8.15 1s4tA11 GLY 142 HA2 0.05 0.09 0.31 -0.51 4.01 3.94 1s4tA11 GLY 142 HA3 -0.12 0.07 0.41 -0.51 4.01 3.86 1s4tA11 ASN 143 H -0.29 -0.02 0.17 -0.55 8.53 7.85 1s4tA11 ASN 143 HA -0.10 0.25 0.90 -0.75 4.76 5.05 1s4tA11 ASN 143 HB2 0.05 -0.09 -0.16 -0.04 2.88 2.64 1s4tA11 ASN 143 HB3 0.03 -0.04 -0.13 -0.04 2.79 2.61 1s4tA11 ASN 143 HD21 -0.06 0.02 0.11 -0.04 7.03 7.05 1s4tA11 ASN 143 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 1s4tA11 ASP 144 H -0.76 0.01 0.18 -0.55 8.40 7.28 1s4tA11 ASP 144 HA -1.23 0.03 0.42 -0.75 4.63 3.10 1s4tA11 ASP 144 HB2 -0.52 -0.02 -0.15 -0.04 2.71 1.98 1s4tA11 ASP 144 HB3 -0.28 0.23 0.27 -0.04 2.70 2.88 1s4tA11 TYR 145 H -1.37 0.12 -0.03 -0.55 8.29 6.47 1s4tA11 TYR 145 HA -0.15 0.20 0.55 -0.75 4.56 4.41 1s4tA11 TYR 145 HB2 -0.08 0.02 0.11 -0.04 3.06 3.08 1s4tA11 TYR 145 HB3 -0.06 0.06 0.08 -0.04 2.98 3.01 1s4tA11 TYR 145 HD2 0.04 0.01 -0.12 -0.04 7.15 7.05 1s4tA11 TYR 145 HE2 0.09 0.07 0.05 -0.04 6.85 7.02 1s4tA11 GLU 146 H -0.24 0.10 -0.94 -0.55 8.60 6.98 1s4tA11 GLU 146 HA -0.29 0.12 0.17 -0.75 4.29 3.55 1s4tA11 GLU 146 HB2 0.13 0.04 0.00 -0.04 2.09 2.23 1s4tA11 GLU 146 HB3 0.11 0.05 0.05 -0.04 1.99 2.16 1s4tA11 GLU 146 HG2 0.32 0.06 -0.11 -0.04 2.34 2.58 1s4tA11 GLU 146 HG3 -0.25 -0.19 -0.01 -0.04 2.34 1.85 1s4tA11 ASP 147 H -0.20 0.16 -0.62 -0.55 8.40 7.18 1s4tA11 ASP 147 HA -0.06 0.29 0.29 -0.75 4.63 4.39 1s4tA11 ASP 147 HB2 -0.10 0.08 0.06 -0.04 2.71 2.71 1s4tA11 ASP 147 HB3 -0.14 -0.05 0.02 -0.04 2.70 2.49 1s4tA11 ARG 148 H -0.45 0.20 -0.16 -0.55 8.46 7.50 1s4tA11 ARG 148 HA -0.11 0.10 0.05 -0.75 4.34 3.63 1s4tA11 ARG 148 HB2 -0.47 0.03 0.01 -0.04 1.90 1.43 1s4tA11 ARG 148 HB3 -0.09 0.02 0.05 -0.04 1.80 1.74 1s4tA11 ARG 148 HG2 -0.18 -0.07 0.00 -0.04 1.67 1.39 1s4tA11 ARG 148 HG3 -0.12 0.01 0.01 -0.04 1.67 1.53 1s4tA11 ARG 148 HD2 -0.05 -0.00 -0.02 -0.04 3.22 3.11 1s4tA11 ARG 148 HD3 -0.04 0.03 0.00 -0.04 3.22 3.16 1s4tA11 TYR 149 H -0.54 0.00 -0.61 -0.55 8.29 6.59 1s4tA11 TYR 149 HA -0.11 0.15 0.80 -0.75 4.56 4.65 1s4tA11 TYR 149 HB2 -1.23 0.08 0.02 -0.04 3.06 1.88 1s4tA11 TYR 149 HB3 -0.63 -0.01 -0.01 -0.04 2.98 2.29 1s4tA11 TYR 149 HD2 -0.25 0.05 -0.20 -0.04 7.15 6.70 1s4tA11 TYR 149 HE2 -0.01 -0.02 -0.10 -0.04 6.85 6.67 1s4tA11 TYR 150 H -0.04 0.61 -0.12 -0.55 8.29 8.18 1s4tA11 TYR 150 HA 0.07 0.12 0.69 -0.75 4.56 4.69 1s4tA11 TYR 150 HB2 0.07 0.21 0.02 -0.04 3.06 3.32 1s4tA11 TYR 150 HB3 0.06 0.04 0.03 -0.04 2.98 3.07 1s4tA11 TYR 150 HD2 0.12 0.06 -0.35 -0.04 7.15 6.94 1s4tA11 TYR 150 HE2 0.11 -0.01 -0.09 -0.04 6.85 6.82 1s4tA11 ARG 151 H 0.11 0.22 -0.20 -0.55 8.46 8.04 1s4tA11 ARG 151 HA 0.03 0.17 0.31 -0.75 4.34 4.09 1s4tA11 ARG 151 HB2 0.02 -0.13 0.17 -0.04 1.90 1.91 1s4tA11 ARG 151 HB3 0.01 0.18 0.04 -0.04 1.80 1.98 1s4tA11 ARG 151 HG2 0.05 0.09 -0.08 -0.04 1.67 1.68 1s4tA11 ARG 151 HG3 0.06 -0.01 -0.03 -0.04 1.67 1.65 1s4tA11 ARG 151 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.15 1s4tA11 ARG 151 HD3 0.04 0.00 -0.01 -0.04 3.22 3.21 1s4tA11 GLU 152 H 0.08 0.60 -0.47 -0.55 8.60 8.26 1s4tA11 GLU 152 HA 0.02 0.15 0.86 -0.75 4.29 4.56 1s4tA11 GLU 152 HB2 0.03 0.13 0.13 -0.04 2.09 2.35 1s4tA11 GLU 152 HB3 0.01 -0.05 0.22 -0.04 1.99 2.14 1s4tA11 GLU 152 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 1s4tA11 GLU 152 HG3 0.04 0.00 -0.10 -0.04 2.34 2.24 1s4tA11 ASN 153 H -0.01 0.13 -0.70 -0.55 8.53 7.41 1s4tA11 ASN 153 HA -0.04 0.17 0.75 -0.75 4.76 4.88 1s4tA11 ASN 153 HB2 -0.03 -0.07 0.17 -0.04 2.88 2.90 1s4tA11 ASN 153 HB3 -0.00 0.09 -0.10 -0.04 2.79 2.73 1s4tA11 ASN 153 HD21 -0.04 -0.05 -0.15 -0.04 7.03 6.75 1s4tA11 ASN 153 HD22 -0.03 -0.04 -0.10 -0.04 7.74 7.53 1s4tA11 MET 154 H -0.06 0.37 0.04 -0.55 8.47 8.28 1s4tA11 MET 154 HA -0.24 0.13 0.76 -0.75 4.52 4.41 1s4tA11 MET 154 HB2 -0.04 0.04 -0.32 -0.04 2.15 1.78 1s4tA11 MET 154 HB3 -0.01 0.08 -0.05 -0.04 2.03 2.00 1s4tA11 MET 154 HG2 0.05 -0.12 0.02 -0.04 2.63 2.54 1s4tA11 MET 154 HG3 -0.05 0.03 0.11 -0.04 2.56 2.61 1s4tA11 MET 154 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.01 1s4tA11 TYR 155 H -0.35 0.13 0.05 -0.55 8.29 7.57 1s4tA11 TYR 155 HA 0.01 0.13 0.40 -0.75 4.56 4.35 1s4tA11 TYR 155 HB2 0.00 0.01 0.08 -0.04 3.06 3.11 1s4tA11 TYR 155 HB3 0.00 0.03 0.07 -0.04 2.98 3.05 1s4tA11 TYR 155 HD2 0.00 0.02 0.03 -0.04 7.15 7.16 1s4tA11 TYR 155 HE2 0.00 0.01 -0.00 -0.04 6.85 6.82