============================================================================= 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 2.249 4.302 0.361 -99.200 -91.000 PHE 7 1.000 1.472 13.189 2.500 -99.200 -91.000 TYR 11 0.840 -3.594 5.368 -1.240 -99.200 -91.000 TYR 15 0.840 -5.570 -1.970 -6.374 -99.200 -91.000 TYR 16 0.840 0.985 -3.329 -6.309 -99.200 -91.000 TYR 21 0.840 0.841 -9.206 8.390 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4tA8 SER 135 HA 0.08 -0.04 0.27 -0.75 4.49 4.04 1s4tA8 SER 135 HB2 0.08 -0.06 -0.12 -0.04 3.95 3.80 1s4tA8 SER 135 HB3 0.08 -0.14 -0.08 -0.04 3.93 3.75 1s4tA8 ARG 136 H -0.09 0.03 0.07 -0.55 8.46 7.91 1s4tA8 ARG 136 HA -0.06 0.09 0.58 -0.75 4.34 4.20 1s4tA8 ARG 136 HB2 -0.22 -0.06 0.03 -0.04 1.90 1.62 1s4tA8 ARG 136 HB3 -0.13 0.10 -0.02 -0.04 1.80 1.71 1s4tA8 ARG 136 HG2 -0.08 0.01 0.07 -0.04 1.67 1.63 1s4tA8 ARG 136 HG3 -0.07 -0.00 0.07 -0.04 1.67 1.63 1s4tA8 ARG 136 HD2 -0.21 -0.00 0.01 -0.04 3.22 2.97 1s4tA8 ARG 136 HD3 -0.09 -0.00 0.02 -0.04 3.22 3.10 1s4tA8 PRO 137 HA -0.80 0.01 0.53 -0.51 4.44 3.67 1s4tA8 PRO 137 HB2 -0.17 -0.07 0.02 -0.04 2.28 2.02 1s4tA8 PRO 137 HB3 -0.22 0.03 0.10 -0.04 2.02 1.90 1s4tA8 PRO 137 HG2 -0.09 0.02 0.11 -0.04 2.03 2.03 1s4tA8 PRO 137 HG3 -0.08 0.07 0.10 -0.04 2.03 2.07 1s4tA8 PRO 137 HD2 -0.10 0.08 0.21 -0.04 3.68 3.83 1s4tA8 PRO 137 HD3 -0.07 0.18 0.24 -0.04 3.65 3.95 1s4tA8 LEU 138 H -0.48 0.01 -0.00 -0.55 8.37 7.35 1s4tA8 LEU 138 HA -0.10 0.23 0.80 -0.75 4.35 4.53 1s4tA8 LEU 138 HB2 -0.01 -0.02 -0.15 -0.04 1.64 1.42 1s4tA8 LEU 138 HB3 -0.02 0.02 0.10 -0.04 1.64 1.70 1s4tA8 LEU 138 HG -0.10 0.12 -0.34 -0.04 1.64 1.27 1s4tA8 LEU 138 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1s4tA8 LEU 138 HD23 -0.11 0.04 -0.16 -0.04 0.89 0.63 1s4tA8 ILE 139 H -0.09 0.13 -0.19 -0.55 8.25 7.54 1s4tA8 ILE 139 HA -0.04 -0.04 0.27 -0.75 4.18 3.61 1s4tA8 ILE 139 HB -0.00 0.14 0.31 -0.04 1.89 2.30 1s4tA8 ILE 139 HG12 -0.02 0.03 0.04 -0.04 1.49 1.50 1s4tA8 ILE 139 HG13 0.00 0.03 0.06 -0.04 1.21 1.27 1s4tA8 ILE 139 HG23 0.17 -0.02 -0.04 -0.04 0.93 1.00 1s4tA8 ILE 139 HD13 0.01 -0.01 0.03 -0.04 0.88 0.87 1s4tA8 HIS 140 H 0.04 0.16 -0.06 -0.55 8.41 8.01 1s4tA8 HIS 140 HA 0.21 0.36 0.87 -0.75 4.63 5.32 1s4tA8 HIS 140 HB2 -0.36 -0.05 0.11 -0.04 3.26 2.92 1s4tA8 HIS 140 HB3 -0.12 0.10 -0.07 -0.04 3.20 3.06 1s4tA8 HIS 140 HD2 0.04 -0.01 -0.14 -0.04 6.97 6.81 1s4tA8 HIS 140 HE1 -0.07 0.51 -0.20 -0.04 7.75 7.94 1s4tA8 PHE 141 H 0.58 0.17 -0.24 -0.55 8.34 8.29 1s4tA8 PHE 141 HA 0.13 0.01 0.51 -0.75 4.62 4.51 1s4tA8 PHE 141 HB2 0.11 0.03 0.08 -0.04 3.15 3.32 1s4tA8 PHE 141 HB3 0.08 0.04 -0.07 -0.04 3.06 3.06 1s4tA8 PHE 141 HD2 0.06 -0.07 -0.01 -0.04 7.28 7.22 1s4tA8 PHE 141 HE2 0.03 0.01 0.00 -0.04 7.38 7.37 1s4tA8 PHE 141 HZ 0.02 0.02 0.01 -0.04 7.32 7.32 1s4tA8 GLY 142 H 0.11 0.12 0.03 -0.55 8.43 8.14 1s4tA8 GLY 142 HA2 0.10 0.12 0.35 -0.51 4.01 4.07 1s4tA8 GLY 142 HA3 -0.11 0.06 0.41 -0.51 4.01 3.87 1s4tA8 ASN 143 H 0.03 0.10 0.14 -0.55 8.53 8.25 1s4tA8 ASN 143 HA -0.02 0.26 0.89 -0.75 4.76 5.14 1s4tA8 ASN 143 HB2 0.07 -0.10 -0.11 -0.04 2.88 2.70 1s4tA8 ASN 143 HB3 0.10 -0.01 -0.07 -0.04 2.79 2.78 1s4tA8 ASN 143 HD21 0.01 0.02 0.16 -0.04 7.03 7.18 1s4tA8 ASN 143 HD22 0.01 0.01 0.05 -0.04 7.74 7.76 1s4tA8 ASP 144 H -0.36 0.02 0.13 -0.55 8.40 7.64 1s4tA8 ASP 144 HA -0.97 0.05 0.33 -0.75 4.63 3.29 1s4tA8 ASP 144 HB2 -0.19 -0.04 -0.24 -0.04 2.71 2.21 1s4tA8 ASP 144 HB3 -0.13 0.13 0.21 -0.04 2.70 2.87 1s4tA8 TYR 145 H -0.49 0.12 -0.04 -0.55 8.29 7.33 1s4tA8 TYR 145 HA -0.03 0.20 0.10 -0.75 4.56 4.08 1s4tA8 TYR 145 HB2 0.02 0.03 0.08 -0.04 3.06 3.16 1s4tA8 TYR 145 HB3 -0.01 0.01 -0.01 -0.04 2.98 2.93 1s4tA8 TYR 145 HD2 0.04 -0.05 -0.19 -0.04 7.15 6.91 1s4tA8 TYR 145 HE2 0.11 0.07 -0.11 -0.04 6.85 6.88 1s4tA8 GLU 146 H -0.38 0.09 -0.49 -0.55 8.60 7.27 1s4tA8 GLU 146 HA 0.27 0.16 0.69 -0.75 4.29 4.65 1s4tA8 GLU 146 HB2 0.10 0.12 -0.01 -0.04 2.09 2.26 1s4tA8 GLU 146 HB3 0.31 -0.00 0.11 -0.04 1.99 2.37 1s4tA8 GLU 146 HG2 -0.04 0.06 -0.03 -0.04 2.34 2.30 1s4tA8 GLU 146 HG3 -0.45 -0.06 -0.10 -0.04 2.34 1.69 1s4tA8 ASP 147 H 0.01 0.22 -0.67 -0.55 8.40 7.41 1s4tA8 ASP 147 HA -0.01 0.10 0.20 -0.75 4.63 4.17 1s4tA8 ASP 147 HB2 -0.03 0.14 0.09 -0.04 2.71 2.87 1s4tA8 ASP 147 HB3 -0.01 -0.00 0.03 -0.04 2.70 2.68 1s4tA8 ARG 148 H -0.07 0.19 -0.43 -0.55 8.46 7.60 1s4tA8 ARG 148 HA -0.19 0.07 0.10 -0.75 4.34 3.57 1s4tA8 ARG 148 HB2 -0.71 -0.00 -0.02 -0.04 1.90 1.13 1s4tA8 ARG 148 HB3 -0.51 0.01 0.06 -0.04 1.80 1.32 1s4tA8 ARG 148 HG2 -0.09 -0.03 0.03 -0.04 1.67 1.54 1s4tA8 ARG 148 HG3 -0.13 0.02 0.03 -0.04 1.67 1.55 1s4tA8 ARG 148 HD2 -0.08 -0.00 0.00 -0.04 3.22 3.10 1s4tA8 ARG 148 HD3 -0.15 0.01 0.02 -0.04 3.22 3.06 1s4tA8 TYR 149 H 0.00 0.34 -0.76 -0.55 8.29 7.31 1s4tA8 TYR 149 HA -0.22 0.19 0.92 -0.75 4.56 4.70 1s4tA8 TYR 149 HB2 0.02 0.05 0.09 -0.04 3.06 3.18 1s4tA8 TYR 149 HB3 -0.54 -0.02 -0.01 -0.04 2.98 2.37 1s4tA8 TYR 149 HD2 -0.02 -0.00 -0.02 -0.04 7.15 7.07 1s4tA8 TYR 149 HE2 0.04 0.00 -0.04 -0.04 6.85 6.81 1s4tA8 TYR 150 H 0.17 0.72 0.07 -0.55 8.29 8.70 1s4tA8 TYR 150 HA 0.03 0.20 0.88 -0.75 4.56 4.92 1s4tA8 TYR 150 HB2 0.04 0.04 0.14 -0.04 3.06 3.24 1s4tA8 TYR 150 HB3 0.02 -0.09 0.19 -0.04 2.98 3.06 1s4tA8 TYR 150 HD2 0.05 -0.00 -0.01 -0.04 7.15 7.14 1s4tA8 TYR 150 HE2 -0.04 -0.00 -0.03 -0.04 6.85 6.74 1s4tA8 ARG 151 H -0.01 0.30 -0.14 -0.55 8.46 8.06 1s4tA8 ARG 151 HA -0.02 0.21 0.71 -0.75 4.34 4.49 1s4tA8 ARG 151 HB2 -0.10 -0.10 0.13 -0.04 1.90 1.79 1s4tA8 ARG 151 HB3 -0.05 0.04 0.12 -0.04 1.80 1.87 1s4tA8 ARG 151 HG2 -0.05 0.16 -0.01 -0.04 1.67 1.73 1s4tA8 ARG 151 HG3 -0.04 -0.03 -0.02 -0.04 1.67 1.54 1s4tA8 ARG 151 HD2 -0.04 0.02 -0.04 -0.04 3.22 3.11 1s4tA8 ARG 151 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.10 1s4tA8 GLU 152 H 0.05 0.48 -0.73 -0.55 8.60 7.85 1s4tA8 GLU 152 HA -0.02 0.12 0.52 -0.75 4.29 4.16 1s4tA8 GLU 152 HB2 0.02 -0.01 0.16 -0.04 2.09 2.22 1s4tA8 GLU 152 HB3 0.07 -0.03 0.02 -0.04 1.99 2.01 1s4tA8 GLU 152 HG2 0.04 0.21 -0.07 -0.04 2.34 2.48 1s4tA8 GLU 152 HG3 0.01 0.01 -0.06 -0.04 2.34 2.26 1s4tA8 ASN 153 H -0.14 0.13 -0.99 -0.55 8.53 6.99 1s4tA8 ASN 153 HA -0.13 0.05 0.36 -0.75 4.76 4.29 1s4tA8 ASN 153 HB2 -0.05 -0.06 0.15 -0.04 2.88 2.89 1s4tA8 ASN 153 HB3 -0.03 0.14 -0.01 -0.04 2.79 2.85 1s4tA8 ASN 153 HD21 -0.07 -0.06 -0.15 -0.04 7.03 6.70 1s4tA8 ASN 153 HD22 -0.04 0.07 -0.12 -0.04 7.74 7.61 1s4tA8 MET 154 H -0.37 0.42 0.15 -0.55 8.47 8.12 1s4tA8 MET 154 HA -0.56 0.18 0.83 -0.75 4.52 4.21 1s4tA8 MET 154 HB2 -0.14 -0.11 -0.08 -0.04 2.15 1.77 1s4tA8 MET 154 HB3 -0.12 0.01 0.01 -0.04 2.03 1.89 1s4tA8 MET 154 HG2 -0.07 -0.02 0.10 -0.04 2.63 2.60 1s4tA8 MET 154 HG3 -0.10 0.16 -0.19 -0.04 2.56 2.38 1s4tA8 MET 154 HE3 -0.04 0.03 0.01 -0.04 2.10 2.06 1s4tA8 TYR 155 H -0.03 0.28 0.07 -0.55 8.29 8.06 1s4tA8 TYR 155 HA -0.00 0.27 0.72 -0.75 4.56 4.79 1s4tA8 TYR 155 HB2 -0.00 0.01 0.03 -0.04 3.06 3.06 1s4tA8 TYR 155 HB3 -0.00 0.03 0.00 -0.04 2.98 2.97 1s4tA8 TYR 155 HD2 0.00 0.02 -0.08 -0.04 7.15 7.05 1s4tA8 TYR 155 HE2 0.00 0.02 -0.09 -0.04 6.85 6.74