============================================================================= 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 2.312 1.082 0.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1paoA12 ALA 128 H 0.01 0.10 0.03 -0.55 8.40 8.00 1paoA12 ALA 128 HA 0.01 -0.03 0.20 -0.75 4.34 3.77 1paoA12 ALA 128 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 1paoA12 CYS 129 H 0.03 0.22 0.10 -0.55 8.50 8.29 1paoA12 CYS 129 HA 0.04 0.09 0.76 -0.75 4.58 4.72 1paoA12 CYS 129 HB2 0.04 0.04 0.04 -0.04 2.97 3.04 1paoA12 CYS 129 HB3 0.05 0.18 0.15 -0.04 2.97 3.32 1paoA12 LYS 130 H 0.04 0.17 0.10 -0.55 8.42 8.18 1paoA12 LYS 130 HA 0.01 0.09 0.55 -0.75 4.32 4.22 1paoA12 LYS 130 HB2 0.01 0.03 0.04 -0.04 1.87 1.91 1paoA12 LYS 130 HB3 0.01 -0.01 0.10 -0.04 1.79 1.85 1paoA12 LYS 130 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.39 1paoA12 LYS 130 HG3 -0.01 0.00 -0.04 -0.04 1.46 1.37 1paoA12 LYS 130 HD2 -0.04 -0.03 -0.19 -0.04 1.69 1.38 1paoA12 LYS 130 HD3 -0.06 0.03 -0.61 -0.04 1.68 1.00 1paoA12 LYS 130 HE2 -0.04 0.02 -0.08 -0.04 2.99 2.85 1paoA12 LYS 130 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1paoA12 SER 131 H 0.01 0.20 0.10 -0.55 8.46 8.22 1paoA12 SER 131 HA 0.01 0.05 0.41 -0.75 4.49 4.20 1paoA12 SER 131 HB2 0.05 -0.03 -0.04 -0.04 3.95 3.89 1paoA12 SER 131 HB3 0.13 0.06 -0.05 -0.04 3.93 4.03 1paoA12 THR 132 H -0.69 0.27 0.11 -0.55 8.28 7.43 1paoA12 THR 132 HA -0.26 0.13 0.76 -0.75 4.39 4.26 1paoA12 THR 132 HB -0.15 0.02 -0.08 -0.04 4.32 4.07 1paoA12 THR 132 HG23 -0.15 0.01 0.06 -0.04 1.22 1.10 1paoA12 GLN 133 H -0.27 0.20 -0.01 -0.55 8.47 7.85 1paoA12 GLN 133 HA -0.26 0.03 0.33 -0.75 4.36 3.71 1paoA12 GLN 133 HB2 -0.08 0.00 0.16 -0.04 2.15 2.19 1paoA12 GLN 133 HB3 -0.01 0.04 0.01 -0.04 2.02 2.02 1paoA12 GLN 133 HG2 -0.11 0.02 -0.06 -0.04 2.40 2.21 1paoA12 GLN 133 HG3 -0.02 0.02 -0.01 -0.04 2.39 2.34 1paoA12 GLN 133 HE21 0.04 0.04 -0.07 -0.04 6.97 6.94 1paoA12 GLN 133 HE22 0.23 -0.04 -0.06 -0.04 7.69 7.78 1paoA12 ASP 134 H 0.02 0.22 0.30 -0.55 8.40 8.39 1paoA12 ASP 134 HA 0.00 0.20 0.75 -0.75 4.63 4.83 1paoA12 ASP 134 HB2 0.07 -0.03 0.04 -0.04 2.71 2.74 1paoA12 ASP 134 HB3 0.03 -0.04 0.08 -0.04 2.70 2.73 1paoA12 PRO 135 HA 0.04 0.11 0.45 -0.51 4.44 4.54 1paoA12 PRO 135 HB2 0.03 0.00 0.08 -0.04 2.28 2.35 1paoA12 PRO 135 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1paoA12 PRO 135 HG2 0.02 0.05 0.09 -0.04 2.03 2.14 1paoA12 PRO 135 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1paoA12 PRO 135 HD2 0.02 0.08 0.22 -0.04 3.68 3.97 1paoA12 PRO 135 HD3 0.02 0.17 0.20 -0.04 3.65 3.99 1paoA12 MET 136 H 0.06 0.06 -0.12 -0.55 8.47 7.91 1paoA12 MET 136 HA 0.03 0.13 0.56 -0.75 4.52 4.50 1paoA12 MET 136 HB2 0.03 -0.02 0.07 -0.04 2.15 2.19 1paoA12 MET 136 HB3 0.06 -0.01 0.01 -0.04 2.03 2.05 1paoA12 MET 136 HG2 0.03 0.01 0.00 -0.04 2.63 2.63 1paoA12 MET 136 HG3 0.02 0.02 0.07 -0.04 2.56 2.62 1paoA12 MET 136 HE3 0.01 0.00 0.00 -0.04 2.10 2.08 1paoA12 PHE 137 H 0.18 0.10 -0.41 -0.55 8.34 7.66 1paoA12 PHE 137 HA 0.00 0.02 0.46 -0.75 4.62 4.34 1paoA12 PHE 137 HB2 0.00 0.01 0.13 -0.04 3.15 3.25 1paoA12 PHE 137 HB3 0.00 -0.04 0.23 -0.04 3.06 3.21 1paoA12 PHE 137 HD2 0.00 -0.00 -0.09 -0.04 7.28 7.15 1paoA12 PHE 137 HE2 0.00 0.02 -0.11 -0.04 7.38 7.24 1paoA12 PHE 137 HZ 0.00 -0.05 -0.13 -0.04 7.32 7.10 1paoA12 THR 138 H -0.51 0.15 0.13 -0.55 8.28 7.50 1paoA12 THR 138 HA -0.18 0.21 0.79 -0.75 4.39 4.46 1paoA12 THR 138 HB -0.21 0.01 0.17 -0.04 4.32 4.26 1paoA12 THR 138 HG23 -0.10 -0.03 0.01 -0.04 1.22 1.06 1paoA12 PRO 139 HA -0.21 0.00 0.37 -0.51 4.44 4.10 1paoA12 PRO 139 HB2 -0.01 0.04 0.01 -0.04 2.28 2.29 1paoA12 PRO 139 HB3 0.08 0.01 0.08 -0.04 2.02 2.15 1paoA12 PRO 139 HG2 0.07 0.08 0.04 -0.04 2.03 2.17 1paoA12 PRO 139 HG3 0.25 0.03 -0.01 -0.04 2.03 2.26 1paoA12 PRO 139 HD2 -0.06 0.11 0.20 -0.04 3.68 3.89 1paoA12 PRO 139 HD3 -0.03 0.36 0.01 -0.04 3.65 3.95 1paoA12 LYS 140 H -0.12 0.17 -0.32 -0.55 8.42 7.59 1paoA12 LYS 140 HA -0.04 -0.03 0.53 -0.75 4.32 4.02 1paoA12 LYS 140 HB2 -0.04 0.01 0.08 -0.04 1.87 1.87 1paoA12 LYS 140 HB3 -0.06 0.05 0.11 -0.04 1.79 1.85 1paoA12 LYS 140 HG2 -0.03 0.04 -0.13 -0.04 1.46 1.30 1paoA12 LYS 140 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.39 1paoA12 LYS 140 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.63 1paoA12 LYS 140 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 1paoA12 LYS 140 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.91 1paoA12 LYS 140 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.91 1paoA12 GLY 141 H -0.04 0.02 0.16 -0.55 8.43 8.03 1paoA12 GLY 141 HA2 -0.02 0.03 0.31 -0.51 4.01 3.82 1paoA12 GLY 141 HA3 -0.05 0.22 0.66 -0.51 4.01 4.33 1paoA12 CYS 142 H -0.08 0.16 -0.42 -0.55 8.50 7.62 1paoA12 CYS 142 HA 0.03 0.17 0.71 -0.75 4.58 4.73 1paoA12 CYS 142 HB2 -0.03 0.05 -0.07 -0.04 2.97 2.88 1paoA12 CYS 142 HB3 -0.00 -0.06 0.03 -0.04 2.97 2.89 1paoA12 ASP 143 H 0.05 0.20 0.16 -0.55 8.40 8.26 1paoA12 ASP 143 HA 0.07 0.13 0.58 -0.75 4.63 4.65 1paoA12 ASP 143 HB2 0.06 -0.00 0.16 -0.04 2.71 2.88 1paoA12 ASP 143 HB3 0.06 0.03 0.01 -0.04 2.70 2.76 1paoA12 ASN 144 H 0.01 0.24 0.01 -0.55 8.53 8.24 1paoA12 ASN 144 HA 0.01 0.18 0.36 -0.75 4.76 4.56 1paoA12 ASN 144 HB2 -0.00 0.03 0.01 -0.04 2.88 2.87 1paoA12 ASN 144 HB3 -0.01 -0.21 0.14 -0.04 2.79 2.67 1paoA12 ASN 144 HD21 -0.01 -0.07 0.03 -0.04 7.03 6.94 1paoA12 ASN 144 HD22 -0.01 0.03 0.01 -0.04 7.74 7.74