============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 10 1.000 2.017 1.244 0.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1paoA13 ALA 128 H 0.01 0.11 0.04 -0.55 8.40 8.01 1paoA13 ALA 128 HA 0.01 -0.06 0.21 -0.75 4.34 3.75 1paoA13 ALA 128 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 1paoA13 CYS 129 H 0.03 0.15 0.10 -0.55 8.50 8.23 1paoA13 CYS 129 HA 0.04 0.11 0.72 -0.75 4.58 4.69 1paoA13 CYS 129 HB2 0.02 0.05 0.06 -0.04 2.97 3.06 1paoA13 CYS 129 HB3 0.05 0.07 0.08 -0.04 2.97 3.13 1paoA13 LYS 130 H 0.08 0.13 0.11 -0.55 8.42 8.19 1paoA13 LYS 130 HA 0.04 0.05 0.38 -0.75 4.32 4.04 1paoA13 LYS 130 HB2 0.05 0.03 0.07 -0.04 1.87 1.98 1paoA13 LYS 130 HB3 0.10 -0.01 0.09 -0.04 1.79 1.94 1paoA13 LYS 130 HG2 0.02 0.00 -0.07 -0.04 1.46 1.37 1paoA13 LYS 130 HG3 0.00 0.01 -0.33 -0.04 1.46 1.10 1paoA13 LYS 130 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 1paoA13 LYS 130 HD3 0.01 0.00 -0.03 -0.04 1.68 1.63 1paoA13 LYS 130 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1paoA13 LYS 130 HE3 -0.02 0.06 -0.09 -0.04 2.99 2.90 1paoA13 SER 131 H 0.02 0.15 0.12 -0.55 8.46 8.21 1paoA13 SER 131 HA 0.04 0.06 0.47 -0.75 4.49 4.31 1paoA13 SER 131 HB2 -0.01 -0.01 0.04 -0.04 3.95 3.94 1paoA13 SER 131 HB3 0.03 0.07 0.06 -0.04 3.93 4.04 1paoA13 THR 132 H -0.39 0.29 -0.00 -0.55 8.28 7.63 1paoA13 THR 132 HA -0.23 0.08 0.46 -0.75 4.39 3.94 1paoA13 THR 132 HB -0.14 0.11 -0.13 -0.04 4.32 4.12 1paoA13 THR 132 HG23 -0.20 0.00 -0.09 -0.04 1.22 0.89 1paoA13 GLN 133 H -0.25 0.16 -0.00 -0.55 8.47 7.83 1paoA13 GLN 133 HA -0.43 0.07 0.51 -0.75 4.36 3.75 1paoA13 GLN 133 HB2 -0.07 -0.00 0.16 -0.04 2.15 2.20 1paoA13 GLN 133 HB3 0.00 0.07 0.03 -0.04 2.02 2.08 1paoA13 GLN 133 HG2 0.13 0.01 -0.02 -0.04 2.40 2.48 1paoA13 GLN 133 HG3 -0.05 -0.08 -0.02 -0.04 2.39 2.20 1paoA13 GLN 133 HE21 -0.00 -0.03 -0.00 -0.04 6.97 6.89 1paoA13 GLN 133 HE22 0.02 0.03 -0.00 -0.04 7.69 7.70 1paoA13 ASP 134 H -0.16 0.20 0.25 -0.55 8.40 8.14 1paoA13 ASP 134 HA -0.03 0.20 0.76 -0.75 4.63 4.81 1paoA13 ASP 134 HB2 0.02 -0.05 0.05 -0.04 2.71 2.68 1paoA13 ASP 134 HB3 0.00 -0.03 0.08 -0.04 2.70 2.72 1paoA13 PRO 135 HA 0.04 0.12 0.44 -0.51 4.44 4.53 1paoA13 PRO 135 HB2 0.02 -0.01 0.09 -0.04 2.28 2.34 1paoA13 PRO 135 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1paoA13 PRO 135 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 1paoA13 PRO 135 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 1paoA13 PRO 135 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 1paoA13 PRO 135 HD3 0.00 0.17 0.21 -0.04 3.65 3.99 1paoA13 MET 136 H 0.05 0.05 -0.10 -0.55 8.47 7.93 1paoA13 MET 136 HA 0.04 0.13 0.58 -0.75 4.52 4.52 1paoA13 MET 136 HB2 0.03 -0.02 0.07 -0.04 2.15 2.19 1paoA13 MET 136 HB3 0.06 -0.02 0.02 -0.04 2.03 2.05 1paoA13 MET 136 HG2 0.03 -0.02 0.00 -0.04 2.63 2.61 1paoA13 MET 136 HG3 0.04 0.01 -0.02 -0.04 2.56 2.55 1paoA13 MET 136 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 1paoA13 PHE 137 H 0.18 0.05 -0.40 -0.55 8.34 7.62 1paoA13 PHE 137 HA 0.00 0.04 0.53 -0.75 4.62 4.44 1paoA13 PHE 137 HB2 0.00 -0.03 0.10 -0.04 3.15 3.18 1paoA13 PHE 137 HB3 0.00 -0.10 0.21 -0.04 3.06 3.13 1paoA13 PHE 137 HD2 0.00 -0.03 -0.12 -0.04 7.28 7.09 1paoA13 PHE 137 HE2 0.00 -0.02 -0.07 -0.04 7.38 7.25 1paoA13 PHE 137 HZ 0.00 -0.00 -0.06 -0.04 7.32 7.21 1paoA13 THR 138 H -0.43 0.13 0.11 -0.55 8.28 7.54 1paoA13 THR 138 HA -0.04 0.23 0.79 -0.75 4.39 4.61 1paoA13 THR 138 HB -0.10 -0.04 0.06 -0.04 4.32 4.20 1paoA13 THR 138 HG23 -0.05 0.04 -0.05 -0.04 1.22 1.12 1paoA13 PRO 139 HA 0.08 -0.11 0.39 -0.51 4.44 4.29 1paoA13 PRO 139 HB2 0.06 0.04 0.02 -0.04 2.28 2.36 1paoA13 PRO 139 HB3 0.13 0.13 0.15 -0.04 2.02 2.40 1paoA13 PRO 139 HG2 0.11 0.06 0.05 -0.04 2.03 2.21 1paoA13 PRO 139 HG3 0.29 -0.03 0.01 -0.04 2.03 2.26 1paoA13 PRO 139 HD2 0.05 0.10 0.20 -0.04 3.68 3.99 1paoA13 PRO 139 HD3 0.18 0.40 0.02 -0.04 3.65 4.21 1paoA13 LYS 140 H -0.05 0.12 -0.37 -0.55 8.42 7.57 1paoA13 LYS 140 HA -0.02 0.04 0.41 -0.75 4.32 4.00 1paoA13 LYS 140 HB2 -0.04 0.02 0.09 -0.04 1.87 1.90 1paoA13 LYS 140 HB3 -0.02 0.03 -0.01 -0.04 1.79 1.75 1paoA13 LYS 140 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.43 1paoA13 LYS 140 HG3 -0.01 -0.02 0.00 -0.04 1.46 1.39 1paoA13 LYS 140 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 1paoA13 LYS 140 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1paoA13 LYS 140 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1paoA13 LYS 140 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1paoA13 GLY 141 H -0.02 0.16 0.08 -0.55 8.43 8.11 1paoA13 GLY 141 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.79 1paoA13 GLY 141 HA3 -0.05 0.17 0.63 -0.51 4.01 4.26 1paoA13 CYS 142 H -0.06 0.23 -0.62 -0.55 8.50 7.50 1paoA13 CYS 142 HA 0.00 0.13 0.74 -0.75 4.58 4.70 1paoA13 CYS 142 HB2 -0.20 0.04 -0.08 -0.04 2.97 2.69 1paoA13 CYS 142 HB3 -0.24 -0.02 0.04 -0.04 2.97 2.71 1paoA13 ASP 143 H 0.11 0.15 0.05 -0.55 8.40 8.17 1paoA13 ASP 143 HA 0.08 0.12 0.73 -0.75 4.63 4.80 1paoA13 ASP 143 HB2 0.22 -0.03 0.18 -0.04 2.71 3.04 1paoA13 ASP 143 HB3 0.09 0.04 0.09 -0.04 2.70 2.88 1paoA13 ASN 144 H 0.03 0.27 -0.22 -0.55 8.53 8.07 1paoA13 ASN 144 HA 0.02 0.19 0.55 -0.75 4.76 4.77 1paoA13 ASN 144 HB2 0.01 -0.05 -0.16 -0.04 2.88 2.63 1paoA13 ASN 144 HB3 0.01 0.07 -0.08 -0.04 2.79 2.75 1paoA13 ASN 144 HD21 0.00 0.02 -0.03 -0.04 7.03 6.98 1paoA13 ASN 144 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72