============================================================================= 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 0.995 5.214 -0.340 -99.200 -91.000 PHE 7 1.000 3.072 14.011 0.285 -99.200 -91.000 TYR 11 0.840 -5.930 5.081 -2.315 -99.200 -91.000 TYR 15 0.840 -6.486 -2.520 -4.458 -99.200 -91.000 TYR 16 0.840 0.673 -1.071 -5.374 -99.200 -91.000 TYR 21 0.840 -0.687 -12.620 7.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4tA1 SER 135 HA 0.11 -0.00 0.01 -0.75 4.49 3.85 1s4tA1 SER 135 HB2 0.06 -0.01 -0.01 -0.04 3.95 3.94 1s4tA1 SER 135 HB3 0.07 -0.01 -0.15 -0.04 3.93 3.81 1s4tA1 ARG 136 H 0.07 0.04 0.03 -0.55 8.46 8.05 1s4tA1 ARG 136 HA -0.01 0.27 0.88 -0.75 4.34 4.73 1s4tA1 ARG 136 HB2 0.12 0.09 -0.07 -0.04 1.90 2.00 1s4tA1 ARG 136 HB3 -0.17 -0.11 0.01 -0.04 1.80 1.49 1s4tA1 ARG 136 HG2 -0.10 0.18 -0.14 -0.04 1.67 1.56 1s4tA1 ARG 136 HG3 -0.00 0.01 0.07 -0.04 1.67 1.71 1s4tA1 ARG 136 HD2 -0.06 -0.07 -0.09 -0.04 3.22 2.97 1s4tA1 ARG 136 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.15 1s4tA1 PRO 137 HA -0.52 -0.03 0.66 -0.51 4.44 4.04 1s4tA1 PRO 137 HB2 -0.11 -0.01 0.01 -0.04 2.28 2.12 1s4tA1 PRO 137 HB3 -0.10 0.02 0.08 -0.04 2.02 1.97 1s4tA1 PRO 137 HG2 -0.06 0.04 0.10 -0.04 2.03 2.06 1s4tA1 PRO 137 HG3 -0.04 0.07 0.05 -0.04 2.03 2.07 1s4tA1 PRO 137 HD2 -0.06 0.13 0.22 -0.04 3.68 3.94 1s4tA1 PRO 137 HD3 -0.04 0.25 0.11 -0.04 3.65 3.93 1s4tA1 LEU 138 H -0.51 -0.11 0.13 -0.55 8.37 7.33 1s4tA1 LEU 138 HA -0.18 0.23 0.76 -0.75 4.35 4.41 1s4tA1 LEU 138 HB2 -0.32 -0.08 -0.09 -0.04 1.64 1.11 1s4tA1 LEU 138 HB3 -0.17 0.04 0.06 -0.04 1.64 1.52 1s4tA1 LEU 138 HG -0.35 0.04 -0.76 -0.04 1.64 0.52 1s4tA1 LEU 138 HD13 -0.63 -0.01 -0.08 -0.04 0.93 0.16 1s4tA1 LEU 138 HD23 -0.16 0.03 -0.05 -0.04 0.89 0.67 1s4tA1 ILE 139 H -0.12 0.16 -0.01 -0.55 8.25 7.73 1s4tA1 ILE 139 HA -0.09 -0.09 0.24 -0.75 4.18 3.48 1s4tA1 ILE 139 HB -0.16 0.09 0.24 -0.04 1.89 2.02 1s4tA1 ILE 139 HG12 -0.08 0.03 0.08 -0.04 1.49 1.48 1s4tA1 ILE 139 HG13 -0.06 0.05 0.05 -0.04 1.21 1.21 1s4tA1 ILE 139 HG23 0.09 -0.01 -0.05 -0.04 0.93 0.92 1s4tA1 ILE 139 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.82 1s4tA1 HIS 140 H -0.01 0.08 -0.09 -0.55 8.41 7.85 1s4tA1 HIS 140 HA 0.03 0.38 0.87 -0.75 4.63 5.15 1s4tA1 HIS 140 HB2 0.02 -0.01 0.12 -0.04 3.26 3.35 1s4tA1 HIS 140 HB3 -0.07 0.14 -0.04 -0.04 3.20 3.19 1s4tA1 HIS 140 HD2 0.07 0.01 -0.09 -0.04 6.97 6.91 1s4tA1 HIS 140 HE1 -0.08 0.08 -0.04 -0.04 7.75 7.66 1s4tA1 PHE 141 H 0.39 0.21 -0.30 -0.55 8.34 8.09 1s4tA1 PHE 141 HA 0.07 -0.01 0.50 -0.75 4.62 4.42 1s4tA1 PHE 141 HB2 0.05 0.04 0.10 -0.04 3.15 3.29 1s4tA1 PHE 141 HB3 0.04 0.04 -0.05 -0.04 3.06 3.04 1s4tA1 PHE 141 HD2 0.04 -0.07 -0.02 -0.04 7.28 7.18 1s4tA1 PHE 141 HE2 0.01 -0.00 -0.00 -0.04 7.38 7.35 1s4tA1 PHE 141 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 1s4tA1 GLY 142 H 0.06 0.12 0.01 -0.55 8.43 8.07 1s4tA1 GLY 142 HA2 0.13 0.10 0.37 -0.51 4.01 4.10 1s4tA1 GLY 142 HA3 -0.06 0.07 0.41 -0.51 4.01 3.91 1s4tA1 ASN 143 H -0.02 0.03 0.19 -0.55 8.53 8.18 1s4tA1 ASN 143 HA 0.00 0.27 0.91 -0.75 4.76 5.19 1s4tA1 ASN 143 HB2 0.03 -0.06 -0.11 -0.04 2.88 2.70 1s4tA1 ASN 143 HB3 0.11 -0.05 -0.09 -0.04 2.79 2.72 1s4tA1 ASN 143 HD21 0.04 -0.00 0.12 -0.04 7.03 7.14 1s4tA1 ASN 143 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 1s4tA1 ASP 144 H -0.25 0.05 0.18 -0.55 8.40 7.84 1s4tA1 ASP 144 HA -1.11 0.01 0.35 -0.75 4.63 3.13 1s4tA1 ASP 144 HB2 -0.06 -0.03 -0.39 -0.04 2.71 2.19 1s4tA1 ASP 144 HB3 -0.03 0.17 -0.01 -0.04 2.70 2.78 1s4tA1 TYR 145 H -0.11 0.06 0.03 -0.55 8.29 7.71 1s4tA1 TYR 145 HA -0.01 0.27 0.56 -0.75 4.56 4.63 1s4tA1 TYR 145 HB2 0.03 0.05 0.07 -0.04 3.06 3.16 1s4tA1 TYR 145 HB3 -0.03 0.06 -0.12 -0.04 2.98 2.85 1s4tA1 TYR 145 HD2 0.01 -0.06 -0.11 -0.04 7.15 6.94 1s4tA1 TYR 145 HE2 0.01 0.04 -0.04 -0.04 6.85 6.82 1s4tA1 GLU 146 H -0.47 0.05 -0.08 -0.55 8.60 7.54 1s4tA1 GLU 146 HA 0.10 0.19 0.54 -0.75 4.29 4.38 1s4tA1 GLU 146 HB2 -0.10 0.06 -0.01 -0.04 2.09 1.99 1s4tA1 GLU 146 HB3 0.07 0.06 0.10 -0.04 1.99 2.18 1s4tA1 GLU 146 HG2 -0.45 0.09 0.00 -0.04 2.34 1.94 1s4tA1 GLU 146 HG3 -1.70 -0.07 -0.04 -0.04 2.34 0.49 1s4tA1 ASP 147 H 0.02 0.20 -0.79 -0.55 8.40 7.29 1s4tA1 ASP 147 HA 0.11 0.02 0.05 -0.75 4.63 4.05 1s4tA1 ASP 147 HB2 0.04 0.09 0.04 -0.04 2.71 2.84 1s4tA1 ASP 147 HB3 0.03 0.00 0.04 -0.04 2.70 2.73 1s4tA1 ARG 148 H -0.05 0.17 -0.39 -0.55 8.46 7.64 1s4tA1 ARG 148 HA -0.11 0.12 0.11 -0.75 4.34 3.70 1s4tA1 ARG 148 HB2 -0.63 0.01 -0.01 -0.04 1.90 1.23 1s4tA1 ARG 148 HB3 -0.36 0.02 0.07 -0.04 1.80 1.49 1s4tA1 ARG 148 HG2 -0.07 -0.06 0.01 -0.04 1.67 1.52 1s4tA1 ARG 148 HG3 -0.11 0.02 0.02 -0.04 1.67 1.55 1s4tA1 ARG 148 HD2 -0.04 -0.00 -0.00 -0.04 3.22 3.13 1s4tA1 ARG 148 HD3 -0.09 0.00 0.02 -0.04 3.22 3.11 1s4tA1 TYR 149 H 0.13 0.45 -0.51 -0.55 8.29 7.81 1s4tA1 TYR 149 HA -0.07 0.18 0.87 -0.75 4.56 4.78 1s4tA1 TYR 149 HB2 0.10 0.09 0.02 -0.04 3.06 3.23 1s4tA1 TYR 149 HB3 -0.16 -0.02 0.09 -0.04 2.98 2.85 1s4tA1 TYR 149 HD2 0.02 0.01 0.00 -0.04 7.15 7.13 1s4tA1 TYR 149 HE2 0.06 0.02 -0.02 -0.04 6.85 6.86 1s4tA1 TYR 150 H 0.23 0.33 -0.20 -0.55 8.29 8.11 1s4tA1 TYR 150 HA 0.03 0.18 0.77 -0.75 4.56 4.79 1s4tA1 TYR 150 HB2 0.05 -0.06 -0.02 -0.04 3.06 2.99 1s4tA1 TYR 150 HB3 0.02 -0.02 0.07 -0.04 2.98 3.02 1s4tA1 TYR 150 HD2 0.06 0.09 -0.08 -0.04 7.15 7.17 1s4tA1 TYR 150 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.72 1s4tA1 ARG 151 H 0.02 0.15 -0.29 -0.55 8.46 7.78 1s4tA1 ARG 151 HA 0.04 0.34 0.67 -0.75 4.34 4.63 1s4tA1 ARG 151 HB2 -0.01 0.06 0.22 -0.04 1.90 2.12 1s4tA1 ARG 151 HB3 0.00 0.05 -0.01 -0.04 1.80 1.80 1s4tA1 ARG 151 HG2 -0.03 0.04 -0.11 -0.04 1.67 1.53 1s4tA1 ARG 151 HG3 -0.02 -0.05 0.01 -0.04 1.67 1.57 1s4tA1 ARG 151 HD2 -0.01 -0.05 0.10 -0.04 3.22 3.22 1s4tA1 ARG 151 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.13 1s4tA1 GLU 152 H 0.04 0.38 -0.62 -0.55 8.60 7.86 1s4tA1 GLU 152 HA -0.02 0.10 0.48 -0.75 4.29 4.09 1s4tA1 GLU 152 HB2 -0.00 -0.02 0.15 -0.04 2.09 2.17 1s4tA1 GLU 152 HB3 0.01 -0.03 -0.00 -0.04 1.99 1.93 1s4tA1 GLU 152 HG2 0.04 0.16 -0.10 -0.04 2.34 2.39 1s4tA1 GLU 152 HG3 0.01 -0.03 0.01 -0.04 2.34 2.30 1s4tA1 ASN 153 H -0.04 0.17 -0.90 -0.55 8.53 7.21 1s4tA1 ASN 153 HA -0.06 0.06 0.52 -0.75 4.76 4.52 1s4tA1 ASN 153 HB2 -0.03 -0.06 0.13 -0.04 2.88 2.87 1s4tA1 ASN 153 HB3 -0.02 0.07 -0.04 -0.04 2.79 2.76 1s4tA1 ASN 153 HD21 0.01 -0.09 -0.16 -0.04 7.03 6.74 1s4tA1 ASN 153 HD22 0.02 0.64 0.07 -0.04 7.74 8.43 1s4tA1 MET 154 H -0.09 0.40 0.12 -0.55 8.47 8.34 1s4tA1 MET 154 HA -0.23 0.06 0.72 -0.75 4.52 4.32 1s4tA1 MET 154 HB2 -0.04 0.09 -0.35 -0.04 2.15 1.81 1s4tA1 MET 154 HB3 -0.02 -0.00 -0.05 -0.04 2.03 1.92 1s4tA1 MET 154 HG2 0.03 0.21 -0.05 -0.04 2.63 2.78 1s4tA1 MET 154 HG3 -0.01 -0.06 0.10 -0.04 2.56 2.55 1s4tA1 MET 154 HE3 0.05 -0.00 -0.02 -0.04 2.10 2.08 1s4tA1 TYR 155 H -0.32 0.10 0.06 -0.55 8.29 7.58 1s4tA1 TYR 155 HA -0.01 0.15 0.45 -0.75 4.56 4.40 1s4tA1 TYR 155 HB2 -0.01 0.01 0.09 -0.04 3.06 3.11 1s4tA1 TYR 155 HB3 -0.01 0.03 0.08 -0.04 2.98 3.04 1s4tA1 TYR 155 HD2 -0.00 0.02 0.03 -0.04 7.15 7.16 1s4tA1 TYR 155 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.81