============================================================================= 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 6.425 4.816 3.536 -99.200 -91.000 PHE 12 1.000 10.571 -0.335 10.374 -99.200 -91.000 HIS 21 0.900 11.483 -5.449 9.611 -99.200 -91.000 HIS 26 0.900 10.694 -10.324 8.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1paaA4 LYS 130 H -0.04 0.12 0.05 -0.55 8.42 7.99 1paaA4 LYS 130 HA -0.08 -0.05 0.11 -0.75 4.32 3.56 1paaA4 LYS 130 HB2 -0.06 -0.00 0.09 -0.04 1.87 1.85 1paaA4 LYS 130 HB3 -0.08 -0.03 0.09 -0.04 1.79 1.73 1paaA4 LYS 130 HG2 -0.03 0.01 0.03 -0.04 1.46 1.42 1paaA4 LYS 130 HG3 -0.04 -0.01 0.03 -0.04 1.46 1.40 1paaA4 LYS 130 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 1paaA4 LYS 130 HD3 -0.04 0.01 0.04 -0.04 1.68 1.65 1paaA4 LYS 130 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1paaA4 LYS 130 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 1paaA4 ALA 131 H -0.08 0.25 0.06 -0.55 8.40 8.08 1paaA4 ALA 131 HA -0.32 0.13 0.86 -0.75 4.34 4.26 1paaA4 ALA 131 HB3 -0.05 0.03 -0.07 -0.04 1.41 1.29 1paaA4 TYR 132 H -0.77 0.15 0.03 -0.55 8.29 7.15 1paaA4 TYR 132 HA 0.05 -0.03 0.29 -0.75 4.56 4.12 1paaA4 TYR 132 HB2 0.08 0.31 0.20 -0.04 3.06 3.61 1paaA4 TYR 132 HB3 0.11 -0.05 0.05 -0.04 2.98 3.04 1paaA4 TYR 132 HD2 0.04 0.05 -0.02 -0.04 7.15 7.18 1paaA4 TYR 132 HE2 0.02 0.03 0.01 -0.04 6.85 6.87 1paaA4 ALA 133 H 0.07 0.12 0.24 -0.55 8.40 8.29 1paaA4 ALA 133 HA 0.03 0.07 1.06 -0.75 4.34 4.74 1paaA4 ALA 133 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.37 1paaA4 CYS 134 H 0.05 0.38 0.11 -0.55 8.50 8.49 1paaA4 CYS 134 HA 0.13 0.02 0.46 -0.75 4.58 4.44 1paaA4 CYS 134 HB2 0.13 0.08 0.11 -0.04 2.97 3.25 1paaA4 CYS 134 HB3 0.09 -0.16 0.18 -0.04 2.97 3.05 1paaA4 GLY 135 H 0.05 0.18 0.29 -0.55 8.43 8.41 1paaA4 GLY 135 HA2 0.02 0.16 0.41 -0.51 4.01 4.08 1paaA4 GLY 135 HA3 0.01 0.04 0.38 -0.51 4.01 3.94 1paaA4 LEU 136 H 0.07 -0.14 -0.66 -0.55 8.37 7.09 1paaA4 LEU 136 HA -0.04 0.24 0.75 -0.75 4.35 4.55 1paaA4 LEU 136 HB2 -0.15 -0.13 0.12 -0.04 1.64 1.44 1paaA4 LEU 136 HB3 -0.48 0.08 0.02 -0.04 1.64 1.22 1paaA4 LEU 136 HG -0.10 0.00 -0.13 -0.04 1.64 1.38 1paaA4 LEU 136 HD13 -0.07 0.00 0.01 -0.04 0.93 0.83 1paaA4 LEU 136 HD23 -0.27 -0.02 0.02 -0.04 0.89 0.58 1paaA4 CYS 137 H 0.28 -0.01 0.07 -0.55 8.50 8.29 1paaA4 CYS 137 HA 0.14 0.24 0.68 -0.75 4.58 4.90 1paaA4 CYS 137 HB2 0.15 0.05 0.13 -0.04 2.97 3.27 1paaA4 CYS 137 HB3 0.36 0.04 0.08 -0.04 2.97 3.41 1paaA4 ASN 138 H 0.07 0.21 -0.14 -0.55 8.53 8.12 1paaA4 ASN 138 HA 0.01 0.09 0.26 -0.75 4.76 4.36 1paaA4 ASN 138 HB2 0.01 0.01 -0.40 -0.04 2.88 2.46 1paaA4 ASN 138 HB3 -0.01 0.06 0.27 -0.04 2.79 3.07 1paaA4 ASN 138 HD21 0.00 0.00 -0.06 -0.04 7.03 6.93 1paaA4 ASN 138 HD22 0.00 0.00 -0.05 -0.04 7.74 7.65 1paaA4 ARG 139 H -0.03 -0.13 -0.60 -0.55 8.46 7.14 1paaA4 ARG 139 HA -0.20 0.10 0.30 -0.75 4.34 3.78 1paaA4 ARG 139 HB2 -0.33 -0.12 0.04 -0.04 1.90 1.44 1paaA4 ARG 139 HB3 -0.71 0.01 -0.03 -0.04 1.80 1.03 1paaA4 ARG 139 HG2 -0.10 0.10 -0.01 -0.04 1.67 1.61 1paaA4 ARG 139 HG3 -0.02 -0.03 0.01 -0.04 1.67 1.59 1paaA4 ARG 139 HD2 -0.06 0.04 0.01 -0.04 3.22 3.17 1paaA4 ARG 139 HD3 -0.04 -0.03 -0.00 -0.04 3.22 3.11 1paaA4 ALA 140 H -0.48 0.23 0.20 -0.55 8.40 7.80 1paaA4 ALA 140 HA -0.16 0.07 0.96 -0.75 4.34 4.46 1paaA4 ALA 140 HB3 -0.08 0.05 -0.02 -0.04 1.41 1.32 1paaA4 PHE 141 H 0.18 0.46 0.22 -0.55 8.34 8.65 1paaA4 PHE 141 HA -0.01 0.20 1.00 -0.75 4.62 5.05 1paaA4 PHE 141 HB2 -0.03 0.21 0.05 -0.04 3.15 3.34 1paaA4 PHE 141 HB3 -0.04 -0.14 0.09 -0.04 3.06 2.92 1paaA4 PHE 141 HD2 -0.03 0.02 -0.12 -0.04 7.28 7.10 1paaA4 PHE 141 HE2 -0.22 0.01 -0.12 -0.04 7.38 7.01 1paaA4 PHE 141 HZ -0.34 0.01 -0.08 -0.04 7.32 6.86 1paaA4 THR 142 H 0.12 0.14 0.18 -0.55 8.28 8.16 1paaA4 THR 142 HA 0.10 0.15 0.48 -0.75 4.39 4.37 1paaA4 THR 142 HB 0.04 0.01 0.16 -0.04 4.32 4.49 1paaA4 THR 142 HG23 0.00 0.00 -0.12 -0.04 1.22 1.07 1paaA4 ARG 143 H 0.02 -0.02 -0.25 -0.55 8.46 7.66 1paaA4 ARG 143 HA -0.37 0.34 1.00 -0.75 4.34 4.56 1paaA4 ARG 143 HB2 -0.13 -0.21 -0.01 -0.04 1.90 1.51 1paaA4 ARG 143 HB3 -0.16 -0.00 0.15 -0.04 1.80 1.75 1paaA4 ARG 143 HG2 -0.06 0.10 -0.04 -0.04 1.67 1.63 1paaA4 ARG 143 HG3 -0.05 -0.03 -0.42 -0.04 1.67 1.13 1paaA4 ARG 143 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1paaA4 ARG 143 HD3 -0.05 -0.11 0.00 -0.04 3.22 3.02 1paaA4 ARG 144 H -0.40 0.20 0.19 -0.55 8.46 7.89 1paaA4 ARG 144 HA -0.16 0.22 0.71 -0.75 4.34 4.36 1paaA4 ARG 144 HB2 -0.30 0.08 0.09 -0.04 1.90 1.73 1paaA4 ARG 144 HB3 -0.10 0.02 0.07 -0.04 1.80 1.75 1paaA4 ARG 144 HG2 0.16 -0.04 0.09 -0.04 1.67 1.83 1paaA4 ARG 144 HG3 0.25 0.07 0.01 -0.04 1.67 1.95 1paaA4 ARG 144 HD2 0.04 0.05 -0.07 -0.04 3.22 3.20 1paaA4 ARG 144 HD3 0.01 -0.08 -0.29 -0.04 3.22 2.81 1paaA4 ASP 145 H -0.15 0.09 0.07 -0.55 8.40 7.87 1paaA4 ASP 145 HA -0.07 0.14 0.40 -0.75 4.63 4.35 1paaA4 ASP 145 HB2 -0.07 0.09 0.06 -0.04 2.71 2.75 1paaA4 ASP 145 HB3 -0.08 0.04 0.14 -0.04 2.70 2.76 1paaA4 LEU 146 H -0.19 0.06 -0.34 -0.55 8.37 7.36 1paaA4 LEU 146 HA -0.33 0.11 0.31 -0.75 4.35 3.68 1paaA4 LEU 146 HB2 -0.26 -0.05 -0.03 -0.04 1.64 1.26 1paaA4 LEU 146 HB3 -1.22 0.08 -0.09 -0.04 1.64 0.37 1paaA4 LEU 146 HG -0.19 0.08 -0.01 -0.04 1.64 1.48 1paaA4 LEU 146 HD13 -0.16 0.00 -0.19 -0.04 0.93 0.54 1paaA4 LEU 146 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.84 1paaA4 LEU 147 H -0.19 0.10 -0.69 -0.55 8.37 7.04 1paaA4 LEU 147 HA -0.06 0.04 0.36 -0.75 4.35 3.94 1paaA4 LEU 147 HB2 0.26 0.00 0.01 -0.04 1.64 1.87 1paaA4 LEU 147 HB3 0.08 0.17 0.17 -0.04 1.64 2.02 1paaA4 LEU 147 HG 0.13 0.05 -0.21 -0.04 1.64 1.57 1paaA4 LEU 147 HD13 0.27 -0.02 0.05 -0.04 0.93 1.18 1paaA4 LEU 147 HD23 0.21 -0.02 -0.06 -0.04 0.89 0.99 1paaA4 ILE 148 H -0.06 0.34 -0.22 -0.55 8.25 7.75 1paaA4 ILE 148 HA 0.04 0.09 0.50 -0.75 4.18 4.05 1paaA4 ILE 148 HB -0.03 -0.00 0.24 -0.04 1.89 2.06 1paaA4 ILE 148 HG12 0.03 -0.02 -0.04 -0.04 1.49 1.42 1paaA4 ILE 148 HG13 -0.01 0.06 -0.00 -0.04 1.21 1.22 1paaA4 ILE 148 HG23 0.00 0.01 -0.12 -0.04 0.93 0.78 1paaA4 ILE 148 HD13 0.00 0.02 -0.02 -0.04 0.88 0.84 1paaA4 ARG 149 H -0.07 0.48 0.12 -0.55 8.46 8.44 1paaA4 ARG 149 HA -0.04 0.04 0.24 -0.75 4.34 3.84 1paaA4 ARG 149 HB2 -0.10 0.07 0.06 -0.04 1.90 1.89 1paaA4 ARG 149 HB3 -0.08 0.03 -0.14 -0.04 1.80 1.57 1paaA4 ARG 149 HG2 -0.04 0.03 0.02 -0.04 1.67 1.63 1paaA4 ARG 149 HG3 -0.05 -0.02 0.01 -0.04 1.67 1.57 1paaA4 ARG 149 HD2 -0.06 -0.04 -0.06 -0.04 3.22 3.03 1paaA4 ARG 149 HD3 -0.04 0.03 -0.06 -0.04 3.22 3.10 1paaA4 HIS 150 H -0.06 0.27 -0.90 -0.55 8.41 7.18 1paaA4 HIS 150 HA -0.08 -0.02 0.37 -0.75 4.63 4.15 1paaA4 HIS 150 HB2 -0.25 0.02 0.09 -0.04 3.26 3.07 1paaA4 HIS 150 HB3 -0.11 0.16 0.09 -0.04 3.20 3.30 1paaA4 HIS 150 HD2 0.24 0.10 -0.02 -0.04 6.97 7.25 1paaA4 HIS 150 HE1 0.03 0.04 0.02 -0.04 7.75 7.80 1paaA4 ALA 151 H 0.07 0.63 -0.03 -0.55 8.40 8.52 1paaA4 ALA 151 HA 0.02 -0.12 0.40 -0.75 4.34 3.88 1paaA4 ALA 151 HB3 0.08 0.05 0.08 -0.04 1.41 1.58 1paaA4 GLN 152 H -0.03 0.28 -0.42 -0.55 8.47 7.75 1paaA4 GLN 152 HA -0.02 0.12 0.41 -0.75 4.36 4.12 1paaA4 GLN 152 HB2 -0.03 -0.04 -0.02 -0.04 2.15 2.02 1paaA4 GLN 152 HB3 -0.02 -0.03 0.07 -0.04 2.02 2.00 1paaA4 GLN 152 HG2 -0.01 0.06 -0.13 -0.04 2.40 2.28 1paaA4 GLN 152 HG3 -0.00 -0.03 -0.20 -0.04 2.39 2.12 1paaA4 GLN 152 HE21 -0.01 -0.05 -0.09 -0.04 6.97 6.78 1paaA4 GLN 152 HE22 -0.02 -0.04 -0.12 -0.04 7.69 7.48 1paaA4 LYS 153 H -0.13 0.22 -0.84 -0.55 8.42 7.11 1paaA4 LYS 153 HA -0.06 0.15 0.91 -0.75 4.32 4.55 1paaA4 LYS 153 HB2 -0.05 -0.00 -0.06 -0.04 1.87 1.72 1paaA4 LYS 153 HB3 -0.10 -0.08 0.24 -0.04 1.79 1.82 1paaA4 LYS 153 HG2 -0.05 0.03 -0.15 -0.04 1.46 1.25 1paaA4 LYS 153 HG3 -0.02 -0.05 -0.03 -0.04 1.46 1.32 1paaA4 LYS 153 HD2 0.04 -0.06 -0.01 -0.04 1.69 1.62 1paaA4 LYS 153 HD3 -0.04 -0.04 0.03 -0.04 1.68 1.59 1paaA4 LYS 153 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 1paaA4 LYS 153 HE3 -0.02 0.03 -0.08 -0.04 2.99 2.88 1paaA4 ILE 154 H -0.37 0.48 0.26 -0.55 8.25 8.08 1paaA4 ILE 154 HA -0.18 0.09 0.55 -0.75 4.18 3.88 1paaA4 ILE 154 HB -0.97 -0.00 0.22 -0.04 1.89 1.09 1paaA4 ILE 154 HG12 -0.10 0.02 0.02 -0.04 1.49 1.40 1paaA4 ILE 154 HG13 -0.07 -0.01 0.02 -0.04 1.21 1.11 1paaA4 ILE 154 HG23 -0.66 0.03 -0.12 -0.04 0.93 0.14 1paaA4 ILE 154 HD13 0.01 -0.01 0.03 -0.04 0.88 0.87 1paaA4 HIS 155 H -0.69 0.09 0.10 -0.55 8.41 7.37 1paaA4 HIS 155 HA -0.05 0.08 0.59 -0.75 4.63 4.50 1paaA4 HIS 155 HB2 -0.06 0.10 0.19 -0.04 3.26 3.46 1paaA4 HIS 155 HB3 -0.03 -0.04 0.20 -0.04 3.20 3.29 1paaA4 HIS 155 HD2 -0.10 0.01 0.02 -0.04 6.97 6.85 1paaA4 HIS 155 HE1 0.07 0.04 -0.09 -0.04 7.75 7.73 1paaA4 SER 156 H -0.09 0.02 -1.60 -0.55 8.46 6.24 1paaA4 SER 156 HA -0.02 0.07 0.22 -0.75 4.49 4.00 1paaA4 SER 156 HB2 -0.05 0.07 -0.77 -0.04 3.95 3.15 1paaA4 SER 156 HB3 -0.03 -0.00 -0.15 -0.04 3.93 3.70 1paaA4 GLY 157 H -0.01 0.16 0.06 -0.55 8.43 8.10 1paaA4 GLY 157 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.82 1paaA4 GLY 157 HA3 0.00 0.12 0.85 -0.51 4.01 4.47 1paaA4 ASN 158 H 0.01 0.09 0.14 -0.55 8.53 8.23 1paaA4 ASN 158 HA 0.00 0.23 0.97 -0.75 4.76 5.21 1paaA4 ASN 158 HB2 0.00 -0.01 0.06 -0.04 2.88 2.90 1paaA4 ASN 158 HB3 0.00 -0.01 -0.01 -0.04 2.79 2.73 1paaA4 ASN 158 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.96 1paaA4 ASN 158 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 1paaA4 LEU 159 H 0.01 0.08 0.01 -0.55 8.37 7.93 1paaA4 LEU 159 HA 0.01 0.09 0.30 -0.75 4.35 4.00 1paaA4 LEU 159 HB2 0.03 0.25 0.13 -0.04 1.64 2.01 1paaA4 LEU 159 HB3 0.00 -0.05 0.08 -0.04 1.64 1.63 1paaA4 LEU 159 HG 0.01 -0.11 0.03 -0.04 1.64 1.52 1paaA4 LEU 159 HD13 0.02 0.00 0.13 -0.04 0.93 1.04 1paaA4 LEU 159 HD23 0.01 -0.01 0.06 -0.04 0.89 0.91