============================================================================= 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 5 1.000 -2.798 -18.272 -22.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j4pB1 LYS 165 HA -0.03 -0.00 0.18 -0.75 4.32 3.72 1j4pB1 LYS 165 HB2 -0.02 0.01 0.01 -0.04 1.87 1.83 1j4pB1 LYS 165 HB3 -0.03 -0.04 -0.19 -0.04 1.79 1.49 1j4pB1 LYS 165 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.40 1j4pB1 LYS 165 HG3 -0.02 -0.00 0.04 -0.04 1.46 1.44 1j4pB1 LYS 165 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 1j4pB1 LYS 165 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1j4pB1 LYS 165 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1j4pB1 LYS 165 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96 1j4pB1 LYS 166 H -0.03 0.24 0.03 -0.55 8.42 8.11 1j4pB1 LYS 166 HA -0.05 0.02 0.39 -0.75 4.32 3.92 1j4pB1 LYS 166 HB2 -0.05 0.00 -0.07 -0.04 1.87 1.71 1j4pB1 LYS 166 HB3 -0.09 0.12 0.02 -0.04 1.79 1.81 1j4pB1 LYS 166 HG2 -0.08 -0.01 -0.03 -0.04 1.46 1.30 1j4pB1 LYS 166 HG3 -0.12 0.04 -0.16 -0.04 1.46 1.18 1j4pB1 LYS 166 HD2 -0.06 -0.01 -0.05 -0.04 1.69 1.54 1j4pB1 LYS 166 HD3 -0.05 -0.00 0.02 -0.04 1.68 1.60 1j4pB1 LYS 166 HE2 -0.03 0.00 0.02 -0.04 2.99 2.93 1j4pB1 LYS 166 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 1j4pB1 MET 167 H -0.13 0.44 0.30 -0.55 8.47 8.54 1j4pB1 MET 167 HA -0.09 0.04 0.27 -0.75 4.52 3.99 1j4pB1 MET 167 HB2 -0.10 0.13 -0.37 -0.04 2.15 1.77 1j4pB1 MET 167 HB3 -0.23 -0.05 0.16 -0.04 2.03 1.87 1j4pB1 MET 167 HG2 -0.07 -0.08 0.02 -0.04 2.63 2.46 1j4pB1 MET 167 HG3 -0.05 0.03 0.08 -0.04 2.56 2.58 1j4pB1 MET 167 HE3 0.01 -0.01 0.01 -0.04 2.10 2.06 1j4pB1 THR 168 H -0.09 0.22 0.02 -0.55 8.28 7.88 1j4pB1 THR 168 HA -0.21 0.09 0.46 -0.75 4.39 3.98 1j4pB1 THR 168 HB 0.02 0.03 0.07 -0.04 4.32 4.40 1j4pB1 THR 168 HG23 -0.04 0.01 0.09 -0.04 1.22 1.24 1j4pB1 PHE 169 H -0.61 0.50 0.33 -0.55 8.34 8.01 1j4pB1 PHE 169 HA 0.00 -0.04 0.32 -0.75 4.62 4.15 1j4pB1 PHE 169 HB2 0.00 0.01 0.13 -0.04 3.15 3.25 1j4pB1 PHE 169 HB3 0.00 -0.01 0.14 -0.04 3.06 3.15 1j4pB1 PHE 169 HD2 0.00 -0.03 0.02 -0.04 7.28 7.23 1j4pB1 PHE 169 HE2 0.00 -0.01 0.02 -0.04 7.38 7.35 1j4pB1 PHE 169 HZ 0.00 -0.02 0.02 -0.04 7.32 7.29 1j4pB1 GLN 170 H 0.12 0.18 0.32 -0.55 8.47 8.53 1j4pB1 GLN 170 HA 0.09 0.06 0.19 -0.75 4.36 3.94 1j4pB1 GLN 170 HB2 0.05 -0.03 0.12 -0.04 2.15 2.25 1j4pB1 GLN 170 HB3 0.04 -0.01 0.11 -0.04 2.02 2.12 1j4pB1 GLN 170 HG2 0.04 -0.03 0.07 -0.04 2.40 2.44 1j4pB1 GLN 170 HG3 0.05 0.22 0.17 -0.04 2.39 2.79 1j4pB1 GLN 170 HE21 0.02 0.03 0.04 -0.04 6.97 7.01 1j4pB1 GLN 170 HE22 0.02 -0.03 0.02 -0.04 7.69 7.65 1j4pB1 PRO 172 HA -0.00 -0.10 0.26 -0.51 4.44 4.09 1j4pB1 PRO 172 HB2 -0.15 -0.04 0.05 -0.04 2.28 2.10 1j4pB1 PRO 172 HB3 -0.15 -0.03 0.07 -0.04 2.02 1.87 1j4pB1 PRO 172 HG2 -0.50 0.00 0.04 -0.04 2.03 1.53 1j4pB1 PRO 172 HG3 -0.91 0.00 0.05 -0.04 2.03 1.13 1j4pB1 PRO 172 HD2 -0.19 -0.00 0.20 -0.04 3.68 3.65 1j4pB1 PRO 172 HD3 -0.24 0.27 -0.83 -0.04 3.65 2.81 1j4pB1 THR 173 H 0.01 0.14 0.02 -0.55 8.28 7.89 1j4pB1 THR 173 HA -0.01 0.22 0.72 -0.75 4.39 4.57 1j4pB1 THR 173 HB 0.00 0.04 0.18 -0.04 4.32 4.50 1j4pB1 THR 173 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.11 1j4pB1 ASP 174 H -0.03 0.05 -0.61 -0.55 8.40 7.27 1j4pB1 ASP 174 HA -0.02 0.04 0.28 -0.75 4.63 4.18 1j4pB1 ASP 174 HB2 -0.02 -0.00 -0.29 -0.04 2.71 2.36 1j4pB1 ASP 174 HB3 -0.01 0.04 0.19 -0.04 2.70 2.88 1j4pB1 PRO 175 HA 0.01 0.10 0.33 -0.51 4.44 4.37 1j4pB1 PRO 175 HB2 0.02 0.03 0.13 -0.04 2.28 2.41 1j4pB1 PRO 175 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 1j4pB1 PRO 175 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 1j4pB1 PRO 175 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 1j4pB1 PRO 175 HD2 -0.01 0.10 0.11 -0.04 3.68 3.83 1j4pB1 PRO 175 HD3 0.00 0.04 0.07 -0.04 3.65 3.72 1j4pB1 LEU 176 H 0.00 0.51 0.38 -0.55 8.37 8.72 1j4pB1 LEU 176 HA 0.00 -0.02 0.43 -0.75 4.35 4.01 1j4pB1 LEU 176 HB2 0.00 0.00 0.15 -0.04 1.64 1.76 1j4pB1 LEU 176 HB3 0.00 -0.03 0.02 -0.04 1.64 1.60 1j4pB1 LEU 176 HG -0.00 0.12 0.02 -0.04 1.64 1.74 1j4pB1 LEU 176 HD13 -0.00 -0.01 0.08 -0.04 0.93 0.97 1j4pB1 LEU 176 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1j4pB1 GLU 177 H 0.00 0.10 0.10 -0.55 8.60 8.25 1j4pB1 GLU 177 HA 0.00 0.09 0.22 -0.75 4.29 3.85 1j4pB1 GLU 177 HB2 0.01 0.11 -0.61 -0.04 2.09 1.55 1j4pB1 GLU 177 HB3 0.00 -0.03 -0.01 -0.04 1.99 1.92 1j4pB1 GLU 177 HG2 0.00 0.09 0.13 -0.04 2.34 2.53 1j4pB1 GLU 177 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27