============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a3rP1 VAL 156 HA 0.00 -0.11 0.19 -0.75 4.13 3.46 1a3rP1 VAL 156 HB 0.00 -0.02 -0.05 -0.04 2.12 2.02 1a3rP1 VAL 156 HG13 0.00 0.05 -0.07 -0.04 0.97 0.91 1a3rP1 VAL 156 HG23 0.00 -0.01 0.02 -0.04 0.95 0.91 1a3rP1 LYS 157 H 0.00 0.03 0.06 -0.55 8.42 7.96 1a3rP1 LYS 157 HA 0.00 0.01 0.41 -0.75 4.32 3.98 1a3rP1 LYS 157 HB2 0.00 -0.02 0.12 -0.04 1.87 1.92 1a3rP1 LYS 157 HB3 0.00 -0.04 0.10 -0.04 1.79 1.81 1a3rP1 LYS 157 HG2 0.00 0.25 -0.19 -0.04 1.46 1.48 1a3rP1 LYS 157 HG3 0.00 -0.04 0.05 -0.04 1.46 1.42 1a3rP1 LYS 157 HD2 0.00 -0.03 0.01 -0.04 1.69 1.64 1a3rP1 LYS 157 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 1a3rP1 LYS 157 HE2 0.00 0.06 -0.01 -0.04 2.99 3.00 1a3rP1 LYS 157 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.94 1a3rP1 ALA 158 H 0.00 0.05 0.15 -0.55 8.40 8.05 1a3rP1 ALA 158 HA 0.00 0.06 0.33 -0.75 4.34 3.97 1a3rP1 ALA 158 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1a3rP1 GLU 159 H 0.00 0.10 0.09 -0.55 8.60 8.25 1a3rP1 GLU 159 HA 0.00 0.04 0.49 -0.75 4.29 4.06 1a3rP1 GLU 159 HB2 0.00 0.06 0.12 -0.04 2.09 2.22 1a3rP1 GLU 159 HB3 0.00 -0.01 0.12 -0.04 1.99 2.06 1a3rP1 GLU 159 HG2 0.00 -0.16 -0.13 -0.04 2.34 2.01 1a3rP1 GLU 159 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 1a3rP1 THR 160 H 0.00 0.13 0.21 -0.55 8.28 8.07 1a3rP1 THR 160 HA 0.00 0.12 0.30 -0.75 4.39 4.06 1a3rP1 THR 160 HB 0.00 -0.10 0.13 -0.04 4.32 4.31 1a3rP1 THR 160 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 1a3rP1 ARG 161 H 0.00 0.02 -0.08 -0.55 8.46 7.86 1a3rP1 ARG 161 HA 0.00 0.09 0.39 -0.75 4.34 4.07 1a3rP1 ARG 161 HB2 0.00 0.01 0.06 -0.04 1.90 1.93 1a3rP1 ARG 161 HB3 0.00 -0.02 0.07 -0.04 1.80 1.81 1a3rP1 ARG 161 HG2 0.00 -0.08 -0.01 -0.04 1.67 1.54 1a3rP1 ARG 161 HG3 0.00 0.05 -0.21 -0.04 1.67 1.47 1a3rP1 ARG 161 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 1a3rP1 ARG 161 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 1a3rP1 LEU 162 H 0.00 0.15 -0.51 -0.55 8.37 7.46 1a3rP1 LEU 162 HA 0.00 0.08 0.68 -0.75 4.35 4.35 1a3rP1 LEU 162 HB2 0.00 -0.09 -0.01 -0.04 1.64 1.50 1a3rP1 LEU 162 HB3 0.00 0.09 -0.17 -0.04 1.64 1.52 1a3rP1 LEU 162 HG 0.00 -0.04 0.05 -0.04 1.64 1.61 1a3rP1 LEU 162 HD13 0.00 0.00 -0.09 -0.04 0.93 0.80 1a3rP1 LEU 162 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.80 1a3rP1 ASN 163 H 0.00 0.07 0.14 -0.55 8.53 8.19 1a3rP1 ASN 163 HA 0.00 0.14 0.45 -0.75 4.76 4.60 1a3rP1 ASN 163 HB2 0.00 0.06 0.16 -0.04 2.88 3.05 1a3rP1 ASN 163 HB3 0.00 -0.04 0.17 -0.04 2.79 2.87 1a3rP1 ASN 163 HD21 0.00 0.03 -0.01 -0.04 7.03 7.01 1a3rP1 ASN 163 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 1a3rP1 PRO 164 HA 0.00 0.09 0.47 -0.51 4.44 4.48 1a3rP1 PRO 164 HB2 0.00 0.04 0.04 -0.04 2.28 2.32 1a3rP1 PRO 164 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 1a3rP1 PRO 164 HG2 0.00 -0.03 0.09 -0.04 2.03 2.05 1a3rP1 PRO 164 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 1a3rP1 PRO 164 HD2 0.00 0.01 0.27 -0.04 3.68 3.91 1a3rP1 PRO 164 HD3 0.00 0.33 0.24 -0.04 3.65 4.18 1a3rP1 ASP 165 H 0.00 0.05 -0.32 -0.55 8.40 7.59 1a3rP1 ASP 165 HA 0.00 0.18 0.44 -0.75 4.63 4.49 1a3rP1 ASP 165 HB2 0.00 -0.03 -0.03 -0.04 2.71 2.61 1a3rP1 ASP 165 HB3 0.00 0.03 0.07 -0.04 2.70 2.76 1a3rP1 LEU 166 H 0.00 0.31 -0.37 -0.55 8.37 7.76 1a3rP1 LEU 166 HA 0.00 0.11 0.61 -0.75 4.35 4.32 1a3rP1 LEU 166 HB2 0.00 0.13 0.02 -0.04 1.64 1.75 1a3rP1 LEU 166 HB3 0.00 -0.04 0.02 -0.04 1.64 1.57 1a3rP1 LEU 166 HG 0.00 -0.08 -0.02 -0.04 1.64 1.50 1a3rP1 LEU 166 HD13 0.00 -0.02 0.02 -0.04 0.93 0.90 1a3rP1 LEU 166 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 1a3rP1 GLN 167 H 0.00 0.22 -0.29 -0.55 8.47 7.85 1a3rP1 GLN 167 HA 0.00 0.01 0.71 -0.75 4.36 4.33 1a3rP1 GLN 167 HB2 0.00 0.09 0.09 -0.04 2.15 2.29 1a3rP1 GLN 167 HB3 0.00 -0.04 0.04 -0.04 2.02 1.98 1a3rP1 GLN 167 HG2 0.00 -0.03 -0.14 -0.04 2.40 2.19 1a3rP1 GLN 167 HG3 0.00 0.05 -0.08 -0.04 2.39 2.32 1a3rP1 GLN 167 HE21 0.00 0.26 -0.10 -0.04 6.97 7.09 1a3rP1 GLN 167 HE22 0.00 0.12 -0.43 -0.04 7.69 7.33 1a3rP1 PRO 168 HA 0.00 -0.01 0.37 -0.51 4.44 4.29 1a3rP1 PRO 168 HB2 0.00 0.04 0.05 -0.04 2.28 2.33 1a3rP1 PRO 168 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1a3rP1 PRO 168 HG2 0.00 0.03 -0.10 -0.04 2.03 1.91 1a3rP1 PRO 168 HG3 0.00 0.02 0.02 -0.04 2.03 2.03 1a3rP1 PRO 168 HD2 0.00 0.10 0.39 -0.04 3.68 4.12 1a3rP1 PRO 168 HD3 0.00 0.08 -0.04 -0.04 3.65 3.65 1a3rP1 THR 169 H 0.00 0.06 0.12 -0.55 8.28 7.91 1a3rP1 THR 169 HA 0.00 0.09 0.51 -0.75 4.39 4.23 1a3rP1 THR 169 HB 0.00 -0.03 0.17 -0.04 4.32 4.41 1a3rP1 THR 169 HG23 0.00 0.04 -0.07 -0.04 1.22 1.15 1a3rP1 GLU 170 H 0.00 0.13 0.15 -0.55 8.60 8.34 1a3rP1 GLU 170 HA 0.00 0.15 0.30 -0.75 4.29 3.98 1a3rP1 GLU 170 HB2 0.00 -0.01 0.07 -0.04 2.09 2.10 1a3rP1 GLU 170 HB3 0.00 0.11 0.07 -0.04 1.99 2.13 1a3rP1 GLU 170 HG2 0.00 0.03 0.10 -0.04 2.34 2.43 1a3rP1 GLU 170 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32