============================================================================= 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 2.586 5.495 1.809 -99.200 -91.000 PHE 7 1.000 1.734 13.484 -0.367 -99.200 -91.000 TYR 11 0.840 -4.757 5.242 -1.778 -99.200 -91.000 TYR 15 0.840 -5.886 -1.917 -4.967 -99.200 -91.000 TYR 16 0.840 1.105 -2.014 -5.833 -99.200 -91.000 TYR 21 0.840 -1.348 -13.013 7.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4tA17 SER 135 HA 0.06 -0.18 0.20 -0.75 4.49 3.81 1s4tA17 SER 135 HB2 0.01 0.01 0.01 -0.04 3.95 3.95 1s4tA17 SER 135 HB3 0.05 -0.05 -0.10 -0.04 3.93 3.79 1s4tA17 ARG 136 H 0.06 0.05 0.04 -0.55 8.46 8.06 1s4tA17 ARG 136 HA -0.09 0.30 0.94 -0.75 4.34 4.73 1s4tA17 ARG 136 HB2 -0.06 0.15 -0.24 -0.04 1.90 1.71 1s4tA17 ARG 136 HB3 -0.16 -0.14 -0.10 -0.04 1.80 1.36 1s4tA17 ARG 136 HG2 -0.28 -0.07 -0.57 -0.04 1.67 0.71 1s4tA17 ARG 136 HG3 -0.18 0.08 -0.05 -0.04 1.67 1.48 1s4tA17 ARG 136 HD2 -1.07 -0.05 -0.12 -0.04 3.22 1.94 1s4tA17 ARG 136 HD3 -0.48 0.00 -0.10 -0.04 3.22 2.59 1s4tA17 PRO 137 HA -0.67 -0.05 0.76 -0.51 4.44 3.97 1s4tA17 PRO 137 HB2 -0.21 0.00 0.08 -0.04 2.28 2.11 1s4tA17 PRO 137 HB3 -0.31 0.01 0.10 -0.04 2.02 1.78 1s4tA17 PRO 137 HG2 -0.14 0.05 0.13 -0.04 2.03 2.03 1s4tA17 PRO 137 HG3 -0.15 0.06 0.07 -0.04 2.03 1.98 1s4tA17 PRO 137 HD2 -0.14 0.15 0.22 -0.04 3.68 3.87 1s4tA17 PRO 137 HD3 -0.14 0.22 0.11 -0.04 3.65 3.80 1s4tA17 LEU 138 H -0.24 0.03 -0.12 -0.55 8.37 7.49 1s4tA17 LEU 138 HA -0.16 0.23 0.80 -0.75 4.35 4.47 1s4tA17 LEU 138 HB2 -0.17 -0.04 -0.19 -0.04 1.64 1.20 1s4tA17 LEU 138 HB3 -0.10 0.13 0.04 -0.04 1.64 1.68 1s4tA17 LEU 138 HG -0.30 0.05 -0.11 -0.04 1.64 1.23 1s4tA17 LEU 138 HD13 -0.33 -0.01 -0.05 -0.04 0.93 0.50 1s4tA17 LEU 138 HD23 -0.11 0.00 0.06 -0.04 0.89 0.80 1s4tA17 ILE 139 H -0.13 0.13 -0.15 -0.55 8.25 7.55 1s4tA17 ILE 139 HA -0.18 -0.04 0.31 -0.75 4.18 3.52 1s4tA17 ILE 139 HB 0.03 0.17 0.27 -0.04 1.89 2.32 1s4tA17 ILE 139 HG12 -0.04 0.04 0.07 -0.04 1.49 1.52 1s4tA17 ILE 139 HG13 0.01 0.04 0.08 -0.04 1.21 1.30 1s4tA17 ILE 139 HG23 -0.14 -0.03 -0.02 -0.04 0.93 0.70 1s4tA17 ILE 139 HD13 -0.11 -0.01 0.05 -0.04 0.88 0.78 1s4tA17 HIS 140 H 0.03 0.15 0.02 -0.55 8.41 8.07 1s4tA17 HIS 140 HA 0.00 0.36 0.88 -0.75 4.63 5.12 1s4tA17 HIS 140 HB2 -0.10 -0.15 0.22 -0.04 3.26 3.19 1s4tA17 HIS 140 HB3 -0.12 0.04 -0.01 -0.04 3.20 3.07 1s4tA17 HIS 140 HD2 -0.15 -0.02 -0.19 -0.04 6.97 6.56 1s4tA17 HIS 140 HE1 -0.04 0.09 -0.14 -0.04 7.75 7.61 1s4tA17 PHE 141 H -0.07 0.08 -0.10 -0.55 8.34 7.71 1s4tA17 PHE 141 HA 0.06 0.04 0.58 -0.75 4.62 4.54 1s4tA17 PHE 141 HB2 0.09 0.03 0.05 -0.04 3.15 3.28 1s4tA17 PHE 141 HB3 0.06 0.06 -0.05 -0.04 3.06 3.08 1s4tA17 PHE 141 HD2 0.05 0.04 0.03 -0.04 7.28 7.35 1s4tA17 PHE 141 HE2 0.03 0.03 0.02 -0.04 7.38 7.42 1s4tA17 PHE 141 HZ 0.02 0.03 0.01 -0.04 7.32 7.34 1s4tA17 GLY 142 H 0.13 0.14 0.03 -0.55 8.43 8.18 1s4tA17 GLY 142 HA2 -0.00 0.09 0.45 -0.51 4.01 4.04 1s4tA17 GLY 142 HA3 0.12 0.07 0.42 -0.51 4.01 4.11 1s4tA17 ASN 143 H -0.09 0.03 0.13 -0.55 8.53 8.06 1s4tA17 ASN 143 HA -0.03 0.25 0.85 -0.75 4.76 5.08 1s4tA17 ASN 143 HB2 0.07 -0.09 -0.14 -0.04 2.88 2.67 1s4tA17 ASN 143 HB3 0.17 -0.04 -0.12 -0.04 2.79 2.76 1s4tA17 ASN 143 HD21 0.04 0.01 0.13 -0.04 7.03 7.17 1s4tA17 ASN 143 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 1s4tA17 ASP 144 H -0.21 0.05 0.18 -0.55 8.40 7.87 1s4tA17 ASP 144 HA -0.09 0.02 0.41 -0.75 4.63 4.23 1s4tA17 ASP 144 HB2 -0.21 -0.00 -0.16 -0.04 2.71 2.29 1s4tA17 ASP 144 HB3 -0.03 0.24 0.15 -0.04 2.70 3.03 1s4tA17 TYR 145 H 0.07 0.10 -0.00 -0.55 8.29 7.91 1s4tA17 TYR 145 HA 0.02 0.26 0.58 -0.75 4.56 4.67 1s4tA17 TYR 145 HB2 0.05 0.05 0.06 -0.04 3.06 3.18 1s4tA17 TYR 145 HB3 0.02 0.03 -0.05 -0.04 2.98 2.95 1s4tA17 TYR 145 HD2 0.09 -0.06 -0.10 -0.04 7.15 7.04 1s4tA17 TYR 145 HE2 0.10 0.12 -0.01 -0.04 6.85 7.02 1s4tA17 GLU 146 H -0.49 0.05 -0.05 -0.55 8.60 7.56 1s4tA17 GLU 146 HA 0.20 0.17 0.58 -0.75 4.29 4.49 1s4tA17 GLU 146 HB2 -0.06 0.06 -0.05 -0.04 2.09 2.00 1s4tA17 GLU 146 HB3 0.15 0.06 0.08 -0.04 1.99 2.24 1s4tA17 GLU 146 HG2 -0.28 0.10 0.02 -0.04 2.34 2.15 1s4tA17 GLU 146 HG3 -1.19 -0.04 -0.00 -0.04 2.34 1.06 1s4tA17 ASP 147 H 0.01 0.18 -0.72 -0.55 8.40 7.33 1s4tA17 ASP 147 HA 0.10 0.21 0.16 -0.75 4.63 4.34 1s4tA17 ASP 147 HB2 0.03 0.01 0.08 -0.04 2.71 2.79 1s4tA17 ASP 147 HB3 0.01 0.06 0.04 -0.04 2.70 2.78 1s4tA17 ARG 148 H -0.10 0.27 -0.53 -0.55 8.46 7.55 1s4tA17 ARG 148 HA -0.15 0.06 0.14 -0.75 4.34 3.63 1s4tA17 ARG 148 HB2 -0.86 0.02 -0.02 -0.04 1.90 1.00 1s4tA17 ARG 148 HB3 -0.39 -0.01 0.07 -0.04 1.80 1.43 1s4tA17 ARG 148 HG2 -0.08 0.08 0.07 -0.04 1.67 1.69 1s4tA17 ARG 148 HG3 -0.12 -0.01 0.05 -0.04 1.67 1.54 1s4tA17 ARG 148 HD2 -0.05 -0.01 0.00 -0.04 3.22 3.12 1s4tA17 ARG 148 HD3 -0.10 0.02 -0.00 -0.04 3.22 3.10 1s4tA17 TYR 149 H -0.01 0.37 -0.67 -0.55 8.29 7.42 1s4tA17 TYR 149 HA -0.13 0.18 0.90 -0.75 4.56 4.76 1s4tA17 TYR 149 HB2 -0.14 0.08 0.00 -0.04 3.06 2.97 1s4tA17 TYR 149 HB3 -0.32 -0.03 0.06 -0.04 2.98 2.65 1s4tA17 TYR 149 HD2 0.01 0.02 0.01 -0.04 7.15 7.14 1s4tA17 TYR 149 HE2 0.07 -0.01 -0.04 -0.04 6.85 6.83 1s4tA17 TYR 150 H 0.17 0.19 -0.14 -0.55 8.29 7.96 1s4tA17 TYR 150 HA 0.03 0.16 0.84 -0.75 4.56 4.84 1s4tA17 TYR 150 HB2 0.02 -0.04 -0.02 -0.04 3.06 2.98 1s4tA17 TYR 150 HB3 0.00 -0.01 0.06 -0.04 2.98 2.99 1s4tA17 TYR 150 HD2 0.05 0.08 -0.05 -0.04 7.15 7.18 1s4tA17 TYR 150 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.73 1s4tA17 ARG 151 H 0.01 0.18 -0.22 -0.55 8.46 7.88 1s4tA17 ARG 151 HA 0.03 0.26 0.52 -0.75 4.34 4.39 1s4tA17 ARG 151 HB2 -0.01 -0.11 0.15 -0.04 1.90 1.89 1s4tA17 ARG 151 HB3 -0.01 0.10 -0.02 -0.04 1.80 1.83 1s4tA17 ARG 151 HG2 -0.01 -0.02 -0.06 -0.04 1.67 1.54 1s4tA17 ARG 151 HG3 -0.01 -0.01 0.08 -0.04 1.67 1.70 1s4tA17 ARG 151 HD2 0.01 0.02 0.02 -0.04 3.22 3.22 1s4tA17 ARG 151 HD3 0.01 -0.18 -0.06 -0.04 3.22 2.94 1s4tA17 GLU 152 H 0.05 0.48 -0.48 -0.55 8.60 8.11 1s4tA17 GLU 152 HA 0.00 0.08 0.38 -0.75 4.29 4.00 1s4tA17 GLU 152 HB2 0.01 -0.03 0.17 -0.04 2.09 2.20 1s4tA17 GLU 152 HB3 0.05 -0.04 0.01 -0.04 1.99 1.96 1s4tA17 GLU 152 HG2 0.03 0.19 -0.04 -0.04 2.34 2.48 1s4tA17 GLU 152 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1s4tA17 ASN 153 H -0.03 0.22 -0.91 -0.55 8.53 7.26 1s4tA17 ASN 153 HA -0.06 0.04 0.25 -0.75 4.76 4.23 1s4tA17 ASN 153 HB2 -0.04 -0.08 0.20 -0.04 2.88 2.91 1s4tA17 ASN 153 HB3 -0.03 0.16 0.12 -0.04 2.79 3.00 1s4tA17 ASN 153 HD21 -0.04 -0.07 -0.13 -0.04 7.03 6.76 1s4tA17 ASN 153 HD22 -0.01 -0.00 -0.12 -0.04 7.74 7.57 1s4tA17 MET 154 H -0.08 0.60 0.22 -0.55 8.47 8.66 1s4tA17 MET 154 HA -0.27 0.09 0.66 -0.75 4.52 4.24 1s4tA17 MET 154 HB2 -0.05 0.08 -0.35 -0.04 2.15 1.79 1s4tA17 MET 154 HB3 -0.03 0.02 -0.07 -0.04 2.03 1.90 1s4tA17 MET 154 HG2 0.01 -0.14 0.04 -0.04 2.63 2.50 1s4tA17 MET 154 HG3 -0.05 0.04 0.12 -0.04 2.56 2.63 1s4tA17 MET 154 HE3 0.01 -0.01 -0.09 -0.04 2.10 1.97 1s4tA17 TYR 155 H -0.32 0.13 0.06 -0.55 8.29 7.62 1s4tA17 TYR 155 HA -0.01 0.15 0.42 -0.75 4.56 4.37 1s4tA17 TYR 155 HB2 -0.01 0.01 0.09 -0.04 3.06 3.11 1s4tA17 TYR 155 HB3 -0.01 0.03 0.08 -0.04 2.98 3.04 1s4tA17 TYR 155 HD2 -0.00 0.02 0.03 -0.04 7.15 7.15 1s4tA17 TYR 155 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.81