============================================================================= 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. HIS 1 0.900 6.004 -7.005 -7.302 -99.200 -91.000 PHE 6 1.000 8.517 -0.382 -4.408 -99.200 -91.000 TYR 10 0.840 13.987 0.143 -0.606 -99.200 -91.000 TYR 13 0.840 20.802 -0.217 -1.992 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1geaA9 HIS 1 HA -0.01 -0.06 0.22 -0.75 4.63 4.02 1geaA9 HIS 1 HB2 -0.03 -0.01 0.05 -0.04 3.26 3.23 1geaA9 HIS 1 HB3 -0.05 -0.01 -0.04 -0.04 3.20 3.06 1geaA9 HIS 1 HD2 -0.18 -0.01 -0.07 -0.04 6.97 6.68 1geaA9 HIS 1 HE1 -0.05 0.01 0.03 -0.04 7.75 7.69 1geaA9 SER 2 H -0.38 0.19 0.18 -0.55 8.46 7.90 1geaA9 SER 2 HA -0.11 0.09 0.53 -0.75 4.49 4.24 1geaA9 SER 2 HB2 -0.02 -0.13 -0.10 -0.04 3.95 3.66 1geaA9 SER 2 HB3 -0.01 -0.09 0.26 -0.04 3.93 4.06 1geaA9 ASP 3 H -0.05 0.36 -0.01 -0.55 8.40 8.15 1geaA9 ASP 3 HA -0.07 0.07 0.42 -0.75 4.63 4.30 1geaA9 ASP 3 HB2 -0.22 0.20 -0.29 -0.04 2.71 2.36 1geaA9 ASP 3 HB3 -0.12 -0.07 0.09 -0.04 2.70 2.57 1geaA9 GLY 4 H -0.03 0.17 -0.01 -0.55 8.43 8.01 1geaA9 GLY 4 HA2 -0.04 -0.03 0.29 -0.51 4.01 3.73 1geaA9 GLY 4 HA3 -0.07 0.14 0.50 -0.51 4.01 4.08 1geaA9 ILE 5 H -0.09 0.27 0.21 -0.55 8.25 8.09 1geaA9 ILE 5 HA -0.25 -0.00 0.28 -0.75 4.18 3.46 1geaA9 ILE 5 HB -0.02 0.02 0.12 -0.04 1.89 1.97 1geaA9 ILE 5 HG12 -0.35 0.02 -0.40 -0.04 1.49 0.73 1geaA9 ILE 5 HG13 -0.27 -0.00 0.02 -0.04 1.21 0.92 1geaA9 ILE 5 HG23 0.01 -0.01 0.02 -0.04 0.93 0.91 1geaA9 ILE 5 HD13 0.08 0.01 -0.03 -0.04 0.88 0.89 1geaA9 PHE 6 H -0.09 0.06 -1.26 -0.55 8.34 6.50 1geaA9 PHE 6 HA -0.45 0.24 0.84 -0.75 4.62 4.50 1geaA9 PHE 6 HB2 -0.25 -0.03 -0.03 -0.04 3.15 2.79 1geaA9 PHE 6 HB3 -0.22 0.04 0.16 -0.04 3.06 3.01 1geaA9 PHE 6 HD2 -0.16 -0.00 -0.14 -0.04 7.28 6.93 1geaA9 PHE 6 HE2 -0.06 0.00 -0.05 -0.04 7.38 7.23 1geaA9 PHE 6 HZ -0.03 -0.00 -0.03 -0.04 7.32 7.21 1geaA9 THR 7 H -0.02 0.33 -0.13 -0.55 8.28 7.91 1geaA9 THR 7 HA 0.06 0.17 0.37 -0.75 4.39 4.24 1geaA9 THR 7 HB 0.02 0.14 -0.02 -0.04 4.32 4.42 1geaA9 THR 7 HG23 0.08 -0.07 -0.07 -0.04 1.22 1.12 1geaA9 ASP 8 H 0.07 0.09 0.14 -0.55 8.40 8.15 1geaA9 ASP 8 HA 0.06 0.27 0.88 -0.75 4.63 5.09 1geaA9 ASP 8 HB2 0.03 0.09 0.06 -0.04 2.71 2.85 1geaA9 ASP 8 HB3 0.03 -0.08 0.19 -0.04 2.70 2.81 1geaA9 SER 9 H 0.05 0.11 0.12 -0.55 8.46 8.19 1geaA9 SER 9 HA 0.03 0.10 0.31 -0.75 4.49 4.18 1geaA9 SER 9 HB2 0.00 0.10 -0.06 -0.04 3.95 3.95 1geaA9 SER 9 HB3 0.02 0.08 0.10 -0.04 3.93 4.09 1geaA9 TYR 10 H 0.15 0.07 -0.33 -0.55 8.29 7.63 1geaA9 TYR 10 HA 0.07 0.07 0.16 -0.75 4.56 4.10 1geaA9 TYR 10 HB2 -0.07 -0.03 -0.23 -0.04 3.06 2.69 1geaA9 TYR 10 HB3 -0.05 0.15 -0.55 -0.04 2.98 2.48 1geaA9 TYR 10 HD2 0.05 -0.13 -0.21 -0.04 7.15 6.82 1geaA9 TYR 10 HE2 -0.10 -0.02 0.05 -0.04 6.85 6.75 1geaA9 SER 11 H -0.22 0.14 -0.54 -0.55 8.46 7.29 1geaA9 SER 11 HA -0.95 0.01 0.42 -0.75 4.49 3.22 1geaA9 SER 11 HB2 -0.31 0.07 0.19 -0.04 3.95 3.87 1geaA9 SER 11 HB3 -0.14 0.16 0.29 -0.04 3.93 4.19 1geaA9 ARG 12 H -0.08 0.51 0.02 -0.55 8.46 8.35 1geaA9 ARG 12 HA -0.07 -0.02 0.47 -0.75 4.34 3.96 1geaA9 ARG 12 HB2 -0.02 -0.02 0.10 -0.04 1.90 1.92 1geaA9 ARG 12 HB3 -0.02 -0.04 0.09 -0.04 1.80 1.79 1geaA9 ARG 12 HG2 0.03 0.01 0.15 -0.04 1.67 1.82 1geaA9 ARG 12 HG3 0.05 0.07 -0.38 -0.04 1.67 1.36 1geaA9 ARG 12 HD2 0.03 -0.05 -0.04 -0.04 3.22 3.11 1geaA9 ARG 12 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 1geaA9 TYR 13 H 0.07 0.67 -0.51 -0.55 8.29 7.96 1geaA9 TYR 13 HA -0.04 0.05 0.54 -0.75 4.56 4.35 1geaA9 TYR 13 HB2 -0.00 -0.07 -0.07 -0.04 3.06 2.87 1geaA9 TYR 13 HB3 -0.01 0.00 -0.32 -0.04 2.98 2.62 1geaA9 TYR 13 HD2 0.02 0.12 -0.08 -0.04 7.15 7.17 1geaA9 TYR 13 HE2 0.08 -0.01 -0.02 -0.04 6.85 6.86 1geaA9 ARG 14 H -0.14 0.38 -0.58 -0.55 8.46 7.56 1geaA9 ARG 14 HA -0.30 0.12 0.87 -0.75 4.34 4.27 1geaA9 ARG 14 HB2 -0.32 0.07 0.36 -0.04 1.90 1.97 1geaA9 ARG 14 HB3 -0.15 -0.07 0.07 -0.04 1.80 1.61 1geaA9 ARG 14 HG2 0.13 0.00 -0.22 -0.04 1.67 1.54 1geaA9 ARG 14 HG3 -0.90 -0.12 -0.40 -0.04 1.67 0.21 1geaA9 ARG 14 HD2 0.53 -0.05 -0.04 -0.04 3.22 3.62 1geaA9 ARG 14 HD3 0.10 -0.02 -0.01 -0.04 3.22 3.24 1geaA9 LYS 15 H -0.16 0.38 0.22 -0.55 8.42 8.31 1geaA9 LYS 15 HA -0.09 0.02 0.38 -0.75 4.32 3.88 1geaA9 LYS 15 HB2 -0.08 -0.03 0.13 -0.04 1.87 1.85 1geaA9 LYS 15 HB3 -0.06 0.00 0.08 -0.04 1.79 1.77 1geaA9 LYS 15 HG2 -0.13 0.21 0.18 -0.04 1.46 1.68 1geaA9 LYS 15 HG3 -0.08 -0.01 0.07 -0.04 1.46 1.40 1geaA9 LYS 15 HD2 -0.08 0.00 0.08 -0.04 1.69 1.65 1geaA9 LYS 15 HD3 -0.14 -0.03 0.14 -0.04 1.68 1.62 1geaA9 LYS 15 HE2 -0.11 0.00 0.06 -0.04 2.99 2.90 1geaA9 LYS 15 HE3 -0.07 -0.00 0.04 -0.04 2.99 2.92 1geaA9 GLN 16 H -0.09 0.20 -0.16 -0.55 8.47 7.88 1geaA9 GLN 16 HA -0.06 -0.04 0.29 -0.75 4.36 3.80 1geaA9 GLN 16 HB2 -0.05 -0.05 0.02 -0.04 2.15 2.03 1geaA9 GLN 16 HB3 -0.05 0.03 0.14 -0.04 2.02 2.10 1geaA9 GLN 16 HG2 -0.12 -0.04 -0.19 -0.04 2.40 2.01 1geaA9 GLN 16 HG3 -0.13 0.06 -0.36 -0.04 2.39 1.92 1geaA9 GLN 16 HE21 -0.02 -0.01 0.06 -0.04 6.97 6.95 1geaA9 GLN 16 HE22 0.01 -0.13 -0.08 -0.04 7.69 7.45 1geaA9 MET 17 H -0.17 0.21 -0.85 -0.55 8.47 7.11 1geaA9 MET 17 HA -0.14 -0.05 0.28 -0.75 4.52 3.85 1geaA9 MET 17 HB2 -0.31 0.08 0.16 -0.04 2.15 2.05 1geaA9 MET 17 HB3 -0.15 0.02 0.20 -0.04 2.03 2.06 1geaA9 MET 17 HG2 -0.09 -0.05 -0.11 -0.04 2.63 2.33 1geaA9 MET 17 HG3 -0.12 -0.03 -0.05 -0.04 2.56 2.32 1geaA9 MET 17 HE3 -0.35 0.04 0.06 -0.04 2.10 1.80 1geaA9 ALA 18 H -0.08 0.25 -0.02 -0.55 8.40 8.00 1geaA9 ALA 18 HA -0.05 -0.03 0.32 -0.75 4.34 3.84 1geaA9 ALA 18 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 1geaA9 VAL 19 H -0.05 0.17 -0.26 -0.55 8.24 7.55 1geaA9 VAL 19 HA -0.03 -0.08 0.34 -0.75 4.13 3.61 1geaA9 VAL 19 HB -0.04 0.25 0.19 -0.04 2.12 2.47 1geaA9 VAL 19 HG13 -0.03 -0.03 -0.15 -0.04 0.97 0.73 1geaA9 VAL 19 HG23 -0.03 -0.04 0.02 -0.04 0.95 0.86 1geaA9 LYS 20 H -0.05 0.53 -0.17 -0.55 8.42 8.18 1geaA9 LYS 20 HA -0.02 0.02 0.42 -0.75 4.32 3.98 1geaA9 LYS 20 HB2 -0.04 0.06 0.09 -0.04 1.87 1.93 1geaA9 LYS 20 HB3 -0.02 -0.09 0.06 -0.04 1.79 1.70 1geaA9 LYS 20 HG2 -0.02 -0.07 -0.04 -0.04 1.46 1.29 1geaA9 LYS 20 HG3 -0.04 0.07 -0.01 -0.04 1.46 1.44 1geaA9 LYS 20 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.54 1geaA9 LYS 20 HD3 -0.03 -0.08 -0.07 -0.04 1.68 1.47 1geaA9 LYS 20 HE2 -0.07 -0.12 -0.57 -0.04 2.99 2.19 1geaA9 LYS 20 HE3 -0.07 0.20 -0.11 -0.04 2.99 2.96