============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 3 0.840 6.686 4.767 3.518 -99.200 -91.000 PHE 12 1.000 10.600 -0.239 10.516 -99.200 -91.000 HIS 21 0.900 11.432 -5.512 9.671 -99.200 -91.000 HIS 26 0.900 10.646 -10.280 8.398 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1paaA2 LYS 130 H -0.08 0.15 0.12 -0.55 8.42 8.06 1paaA2 LYS 130 HA -0.08 -0.08 0.15 -0.75 4.32 3.56 1paaA2 LYS 130 HB2 -0.05 -0.15 0.13 -0.04 1.87 1.76 1paaA2 LYS 130 HB3 -0.04 -0.02 0.07 -0.04 1.79 1.76 1paaA2 LYS 130 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.37 1paaA2 LYS 130 HG3 -0.05 0.13 -0.07 -0.04 1.46 1.42 1paaA2 LYS 130 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.64 1paaA2 LYS 130 HD3 -0.03 -0.06 -0.02 -0.04 1.68 1.53 1paaA2 LYS 130 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1paaA2 LYS 130 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 1paaA2 ALA 131 H -0.09 0.06 0.07 -0.55 8.40 7.90 1paaA2 ALA 131 HA -0.28 0.06 0.34 -0.75 4.34 3.71 1paaA2 ALA 131 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 1paaA2 TYR 132 H 0.01 0.17 0.10 -0.55 8.29 8.03 1paaA2 TYR 132 HA 0.05 0.14 0.62 -0.75 4.56 4.62 1paaA2 TYR 132 HB2 0.08 0.38 0.21 -0.04 3.06 3.69 1paaA2 TYR 132 HB3 0.11 -0.08 -0.02 -0.04 2.98 2.94 1paaA2 TYR 132 HD2 0.04 0.04 0.00 -0.04 7.15 7.19 1paaA2 TYR 132 HE2 0.02 0.00 0.02 -0.04 6.85 6.85 1paaA2 ALA 133 H 0.07 0.45 0.12 -0.55 8.40 8.49 1paaA2 ALA 133 HA 0.06 0.11 1.10 -0.75 4.34 4.86 1paaA2 ALA 133 HB3 0.01 0.01 -0.16 -0.04 1.41 1.23 1paaA2 CYS 134 H 0.04 1.27 0.22 -0.55 8.50 9.48 1paaA2 CYS 134 HA 0.13 0.11 0.68 -0.75 4.58 4.75 1paaA2 CYS 134 HB2 0.15 0.08 0.05 -0.04 2.97 3.21 1paaA2 CYS 134 HB3 0.12 -0.18 0.17 -0.04 2.97 3.05 1paaA2 GLY 135 H 0.06 0.26 0.20 -0.55 8.43 8.40 1paaA2 GLY 135 HA2 0.02 0.14 0.36 -0.51 4.01 4.02 1paaA2 GLY 135 HA3 0.02 0.06 0.33 -0.51 4.01 3.91 1paaA2 LEU 136 H 0.07 -0.15 -0.72 -0.55 8.37 7.03 1paaA2 LEU 136 HA -0.04 0.25 0.77 -0.75 4.35 4.57 1paaA2 LEU 136 HB2 -0.15 -0.14 0.11 -0.04 1.64 1.42 1paaA2 LEU 136 HB3 -0.51 0.09 0.01 -0.04 1.64 1.19 1paaA2 LEU 136 HG -0.10 -0.00 -0.15 -0.04 1.64 1.34 1paaA2 LEU 136 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 1paaA2 LEU 136 HD23 -0.20 0.03 0.01 -0.04 0.89 0.70 1paaA2 CYS 137 H 0.29 -0.02 0.08 -0.55 8.50 8.30 1paaA2 CYS 137 HA 0.15 0.25 0.69 -0.75 4.58 4.92 1paaA2 CYS 137 HB2 0.15 0.05 0.13 -0.04 2.97 3.26 1paaA2 CYS 137 HB3 0.36 0.05 0.07 -0.04 2.97 3.41 1paaA2 ASN 138 H 0.08 0.22 -0.07 -0.55 8.53 8.22 1paaA2 ASN 138 HA 0.02 0.08 0.30 -0.75 4.76 4.40 1paaA2 ASN 138 HB2 0.02 0.03 -0.35 -0.04 2.88 2.54 1paaA2 ASN 138 HB3 -0.01 0.04 0.29 -0.04 2.79 3.07 1paaA2 ASN 138 HD21 -0.02 -0.05 -0.00 -0.04 7.03 6.92 1paaA2 ASN 138 HD22 -0.03 -0.02 0.00 -0.04 7.74 7.65 1paaA2 ARG 139 H -0.02 -0.08 -0.57 -0.55 8.46 7.24 1paaA2 ARG 139 HA -0.18 0.11 0.31 -0.75 4.34 3.81 1paaA2 ARG 139 HB2 -0.31 -0.11 0.03 -0.04 1.90 1.47 1paaA2 ARG 139 HB3 -0.59 0.03 0.02 -0.04 1.80 1.21 1paaA2 ARG 139 HG2 -0.09 0.09 -0.00 -0.04 1.67 1.61 1paaA2 ARG 139 HG3 -0.03 -0.03 0.01 -0.04 1.67 1.58 1paaA2 ARG 139 HD2 -0.26 0.01 0.03 -0.04 3.22 2.96 1paaA2 ARG 139 HD3 -0.06 0.04 0.01 -0.04 3.22 3.17 1paaA2 ALA 140 H -0.47 0.26 0.23 -0.55 8.40 7.87 1paaA2 ALA 140 HA -0.09 0.07 0.94 -0.75 4.34 4.51 1paaA2 ALA 140 HB3 -0.07 -0.00 -0.02 -0.04 1.41 1.28 1paaA2 PHE 141 H 0.23 0.64 0.30 -0.55 8.34 8.95 1paaA2 PHE 141 HA -0.01 0.20 0.95 -0.75 4.62 5.01 1paaA2 PHE 141 HB2 -0.03 0.16 -0.02 -0.04 3.15 3.23 1paaA2 PHE 141 HB3 -0.04 -0.18 0.12 -0.04 3.06 2.92 1paaA2 PHE 141 HD2 -0.03 0.01 -0.13 -0.04 7.28 7.08 1paaA2 PHE 141 HE2 -0.22 -0.01 -0.11 -0.04 7.38 7.00 1paaA2 PHE 141 HZ -0.26 -0.01 -0.06 -0.04 7.32 6.95 1paaA2 THR 142 H 0.13 0.09 0.19 -0.55 8.28 8.15 1paaA2 THR 142 HA 0.11 0.16 0.64 -0.75 4.39 4.55 1paaA2 THR 142 HB 0.02 0.02 0.04 -0.04 4.32 4.36 1paaA2 THR 142 HG23 0.04 0.01 0.03 -0.04 1.22 1.26 1paaA2 ARG 143 H -0.03 -0.01 0.06 -0.55 8.46 7.93 1paaA2 ARG 143 HA -0.43 0.32 0.92 -0.75 4.34 4.40 1paaA2 ARG 143 HB2 -0.14 -0.18 0.00 -0.04 1.90 1.54 1paaA2 ARG 143 HB3 -0.17 0.01 0.14 -0.04 1.80 1.75 1paaA2 ARG 143 HG2 -0.07 0.10 -0.00 -0.04 1.67 1.66 1paaA2 ARG 143 HG3 -0.07 -0.05 -0.17 -0.04 1.67 1.34 1paaA2 ARG 143 HD2 -0.01 0.02 0.04 -0.04 3.22 3.23 1paaA2 ARG 143 HD3 -0.06 -0.09 0.03 -0.04 3.22 3.07 1paaA2 ARG 144 H -0.44 0.21 0.17 -0.55 8.46 7.85 1paaA2 ARG 144 HA -0.19 0.21 0.52 -0.75 4.34 4.12 1paaA2 ARG 144 HB2 -0.16 0.08 0.14 -0.04 1.90 1.92 1paaA2 ARG 144 HB3 -0.06 0.01 0.05 -0.04 1.80 1.76 1paaA2 ARG 144 HG2 0.21 -0.01 0.05 -0.04 1.67 1.89 1paaA2 ARG 144 HG3 0.28 0.10 0.01 -0.04 1.67 2.02 1paaA2 ARG 144 HD2 0.07 0.07 -0.04 -0.04 3.22 3.27 1paaA2 ARG 144 HD3 0.02 -0.08 -0.20 -0.04 3.22 2.92 1paaA2 ASP 145 H -0.14 0.14 0.05 -0.55 8.40 7.91 1paaA2 ASP 145 HA -0.07 0.10 0.35 -0.75 4.63 4.26 1paaA2 ASP 145 HB2 -0.07 0.09 0.06 -0.04 2.71 2.75 1paaA2 ASP 145 HB3 -0.08 0.04 0.13 -0.04 2.70 2.76 1paaA2 LEU 146 H -0.19 0.04 -0.55 -0.55 8.37 7.12 1paaA2 LEU 146 HA -0.34 0.09 0.31 -0.75 4.35 3.65 1paaA2 LEU 146 HB2 -0.20 0.00 -0.01 -0.04 1.64 1.40 1paaA2 LEU 146 HB3 -0.90 0.07 -0.07 -0.04 1.64 0.69 1paaA2 LEU 146 HG -0.15 0.08 0.01 -0.04 1.64 1.54 1paaA2 LEU 146 HD13 -0.12 0.00 -0.12 -0.04 0.93 0.65 1paaA2 LEU 146 HD23 0.01 0.03 0.00 -0.04 0.89 0.89 1paaA2 LEU 147 H -0.20 0.27 -0.42 -0.55 8.37 7.47 1paaA2 LEU 147 HA -0.14 0.04 0.41 -0.75 4.35 3.91 1paaA2 LEU 147 HB2 0.24 -0.01 -0.05 -0.04 1.64 1.78 1paaA2 LEU 147 HB3 0.07 0.10 0.20 -0.04 1.64 1.97 1paaA2 LEU 147 HG 0.12 0.02 -0.33 -0.04 1.64 1.40 1paaA2 LEU 147 HD13 0.26 0.00 0.00 -0.04 0.93 1.15 1paaA2 LEU 147 HD23 0.21 -0.01 -0.06 -0.04 0.89 0.98 1paaA2 ILE 148 H -0.07 0.49 -0.08 -0.55 8.25 8.05 1paaA2 ILE 148 HA 0.03 0.08 0.45 -0.75 4.18 3.98 1paaA2 ILE 148 HB -0.04 -0.03 0.20 -0.04 1.89 1.98 1paaA2 ILE 148 HG12 0.03 0.02 -0.06 -0.04 1.49 1.43 1paaA2 ILE 148 HG13 -0.01 0.02 -0.09 -0.04 1.21 1.09 1paaA2 ILE 148 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.73 1paaA2 ILE 148 HD13 -0.00 0.02 -0.05 -0.04 0.88 0.81 1paaA2 ARG 149 H -0.08 0.57 0.13 -0.55 8.46 8.53 1paaA2 ARG 149 HA -0.04 0.03 0.24 -0.75 4.34 3.81 1paaA2 ARG 149 HB2 -0.11 0.15 0.07 -0.04 1.90 1.98 1paaA2 ARG 149 HB3 -0.09 0.02 -0.13 -0.04 1.80 1.56 1paaA2 ARG 149 HG2 -0.04 0.03 0.00 -0.04 1.67 1.62 1paaA2 ARG 149 HG3 -0.05 -0.03 0.02 -0.04 1.67 1.57 1paaA2 ARG 149 HD2 -0.06 -0.01 -0.06 -0.04 3.22 3.05 1paaA2 ARG 149 HD3 -0.04 0.03 -0.04 -0.04 3.22 3.14 1paaA2 HIS 150 H -0.07 0.24 -0.97 -0.55 8.41 7.07 1paaA2 HIS 150 HA -0.08 -0.00 0.41 -0.75 4.63 4.21 1paaA2 HIS 150 HB2 -0.23 0.04 0.10 -0.04 3.26 3.14 1paaA2 HIS 150 HB3 -0.13 0.21 0.13 -0.04 3.20 3.36 1paaA2 HIS 150 HD2 0.23 0.09 -0.00 -0.04 6.97 7.25 1paaA2 HIS 150 HE1 -0.00 0.04 0.02 -0.04 7.75 7.76 1paaA2 ALA 151 H 0.06 0.58 0.05 -0.55 8.40 8.55 1paaA2 ALA 151 HA -0.01 -0.11 0.40 -0.75 4.34 3.87 1paaA2 ALA 151 HB3 0.09 0.03 0.08 -0.04 1.41 1.56 1paaA2 GLN 152 H -0.04 0.42 -0.49 -0.55 8.47 7.82 1paaA2 GLN 152 HA -0.02 -0.03 0.48 -0.75 4.36 4.03 1paaA2 GLN 152 HB2 -0.03 -0.02 -0.06 -0.04 2.15 1.99 1paaA2 GLN 152 HB3 -0.03 0.01 0.03 -0.04 2.02 1.99 1paaA2 GLN 152 HG2 -0.01 0.00 -0.09 -0.04 2.40 2.26 1paaA2 GLN 152 HG3 -0.01 -0.03 -0.22 -0.04 2.39 2.08 1paaA2 GLN 152 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.90 1paaA2 GLN 152 HE22 -0.02 0.05 -0.03 -0.04 7.69 7.65 1paaA2 LYS 153 H -0.12 0.19 -0.59 -0.55 8.42 7.34 1paaA2 LYS 153 HA -0.06 0.15 0.91 -0.75 4.32 4.57 1paaA2 LYS 153 HB2 -0.04 -0.06 0.01 -0.04 1.87 1.74 1paaA2 LYS 153 HB3 -0.07 0.02 0.22 -0.04 1.79 1.92 1paaA2 LYS 153 HG2 -0.05 -0.08 -0.02 -0.04 1.46 1.28 1paaA2 LYS 153 HG3 -0.05 0.02 -0.20 -0.04 1.46 1.20 1paaA2 LYS 153 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 1paaA2 LYS 153 HD3 0.03 -0.06 -0.03 -0.04 1.68 1.58 1paaA2 LYS 153 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1paaA2 LYS 153 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 1paaA2 ILE 154 H -0.33 0.58 0.31 -0.55 8.25 8.26 1paaA2 ILE 154 HA -0.18 0.10 0.53 -0.75 4.18 3.88 1paaA2 ILE 154 HB -1.00 0.01 0.19 -0.04 1.89 1.05 1paaA2 ILE 154 HG12 -0.08 0.02 0.03 -0.04 1.49 1.42 1paaA2 ILE 154 HG13 -0.44 -0.01 -0.02 -0.04 1.21 0.69 1paaA2 ILE 154 HG23 -0.86 0.02 -0.12 -0.04 0.93 -0.07 1paaA2 ILE 154 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 1paaA2 HIS 155 H -0.68 0.09 0.08 -0.55 8.41 7.35 1paaA2 HIS 155 HA -0.05 0.12 0.48 -0.75 4.63 4.42 1paaA2 HIS 155 HB2 -0.07 0.07 0.15 -0.04 3.26 3.37 1paaA2 HIS 155 HB3 -0.03 0.01 0.14 -0.04 3.20 3.28 1paaA2 HIS 155 HD2 -0.14 -0.01 0.02 -0.04 6.97 6.79 1paaA2 HIS 155 HE1 0.08 0.04 -0.11 -0.04 7.75 7.71 1paaA2 SER 156 H -0.10 -0.03 -1.68 -0.55 8.46 6.10 1paaA2 SER 156 HA -0.03 -0.21 0.10 -0.75 4.49 3.60 1paaA2 SER 156 HB2 -0.02 -0.10 0.10 -0.04 3.95 3.89 1paaA2 SER 156 HB3 -0.03 0.11 0.01 -0.04 3.93 3.98 1paaA2 GLY 157 H 0.01 0.11 -0.21 -0.55 8.43 7.79 1paaA2 GLY 157 HA2 0.00 -0.10 0.41 -0.51 4.01 3.81 1paaA2 GLY 157 HA3 0.01 0.10 0.52 -0.51 4.01 4.13 1paaA2 ASN 158 H 0.00 0.24 0.09 -0.55 8.53 8.32 1paaA2 ASN 158 HA 0.01 0.18 0.92 -0.75 4.76 5.12 1paaA2 ASN 158 HB2 0.01 -0.03 0.00 -0.04 2.88 2.82 1paaA2 ASN 158 HB3 0.01 0.05 -0.08 -0.04 2.79 2.73 1paaA2 ASN 158 HD21 0.03 0.00 0.01 -0.04 7.03 7.02 1paaA2 ASN 158 HD22 0.02 0.00 0.13 -0.04 7.74 7.85 1paaA2 LEU 159 H 0.01 0.13 0.02 -0.55 8.37 7.98 1paaA2 LEU 159 HA 0.00 0.23 0.63 -0.75 4.35 4.47 1paaA2 LEU 159 HB2 0.00 0.06 -0.25 -0.04 1.64 1.41 1paaA2 LEU 159 HB3 0.00 0.02 -0.01 -0.04 1.64 1.61 1paaA2 LEU 159 HG 0.00 0.02 -0.01 -0.04 1.64 1.61 1paaA2 LEU 159 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1paaA2 LEU 159 HD23 0.00 0.01 0.04 -0.04 0.89 0.90