============================================================================= 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 2.625 5.491 -1.479 -99.200 -91.000 PHE 6 1.000 8.884 6.106 2.632 -99.200 -91.000 TYR 10 0.840 14.300 2.050 1.836 -99.200 -91.000 TYR 13 0.840 19.333 1.412 -3.396 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1geaA16 HIS 1 HA 0.01 -0.07 0.23 -0.75 4.63 4.05 1geaA16 HIS 1 HB2 -0.01 -0.01 0.05 -0.04 3.26 3.25 1geaA16 HIS 1 HB3 -0.02 -0.01 -0.02 -0.04 3.20 3.11 1geaA16 HIS 1 HD2 -0.14 -0.00 -0.06 -0.04 6.97 6.72 1geaA16 HIS 1 HE1 -0.04 0.01 -0.00 -0.04 7.75 7.68 1geaA16 SER 2 H -0.15 0.19 0.17 -0.55 8.46 8.13 1geaA16 SER 2 HA -0.09 0.12 0.56 -0.75 4.49 4.32 1geaA16 SER 2 HB2 0.03 -0.25 0.07 -0.04 3.95 3.76 1geaA16 SER 2 HB3 0.06 0.08 0.36 -0.04 3.93 4.39 1geaA16 ASP 3 H 0.01 0.38 0.03 -0.55 8.40 8.28 1geaA16 ASP 3 HA -0.01 0.12 0.56 -0.75 4.63 4.56 1geaA16 ASP 3 HB2 -0.14 0.10 -0.28 -0.04 2.71 2.36 1geaA16 ASP 3 HB3 -0.05 -0.06 0.13 -0.04 2.70 2.68 1geaA16 GLY 4 H 0.04 0.18 -0.05 -0.55 8.43 8.06 1geaA16 GLY 4 HA2 0.09 -0.01 0.29 -0.51 4.01 3.88 1geaA16 GLY 4 HA3 0.07 0.15 0.52 -0.51 4.01 4.23 1geaA16 ILE 5 H 0.06 0.28 0.21 -0.55 8.25 8.25 1geaA16 ILE 5 HA -0.07 -0.03 0.31 -0.75 4.18 3.64 1geaA16 ILE 5 HB 0.01 0.01 0.13 -0.04 1.89 2.01 1geaA16 ILE 5 HG12 -0.56 -0.02 0.07 -0.04 1.49 0.93 1geaA16 ILE 5 HG13 -0.10 0.03 -0.01 -0.04 1.21 1.09 1geaA16 ILE 5 HG23 0.02 0.01 0.04 -0.04 0.93 0.95 1geaA16 ILE 5 HD13 -0.15 0.01 -0.33 -0.04 0.88 0.36 1geaA16 PHE 6 H -0.02 0.07 -1.24 -0.55 8.34 6.60 1geaA16 PHE 6 HA -0.43 0.24 0.84 -0.75 4.62 4.51 1geaA16 PHE 6 HB2 -0.21 0.01 -0.03 -0.04 3.15 2.87 1geaA16 PHE 6 HB3 -0.22 -0.08 0.19 -0.04 3.06 2.91 1geaA16 PHE 6 HD2 -0.16 0.01 -0.10 -0.04 7.28 7.00 1geaA16 PHE 6 HE2 -0.06 0.01 -0.03 -0.04 7.38 7.25 1geaA16 PHE 6 HZ -0.04 0.00 -0.02 -0.04 7.32 7.22 1geaA16 THR 7 H 0.08 0.33 -0.10 -0.55 8.28 8.05 1geaA16 THR 7 HA 0.09 0.20 0.38 -0.75 4.39 4.31 1geaA16 THR 7 HB 0.07 0.12 -0.03 -0.04 4.32 4.44 1geaA16 THR 7 HG23 0.15 -0.09 -0.08 -0.04 1.22 1.16 1geaA16 ASP 8 H 0.09 0.10 0.14 -0.55 8.40 8.19 1geaA16 ASP 8 HA 0.03 0.26 0.83 -0.75 4.63 4.99 1geaA16 ASP 8 HB2 0.03 0.08 0.07 -0.04 2.71 2.85 1geaA16 ASP 8 HB3 0.04 -0.08 0.17 -0.04 2.70 2.78 1geaA16 SER 9 H 0.07 0.10 0.11 -0.55 8.46 8.20 1geaA16 SER 9 HA 0.05 0.11 0.33 -0.75 4.49 4.23 1geaA16 SER 9 HB2 0.13 0.07 -0.06 -0.04 3.95 4.05 1geaA16 SER 9 HB3 0.06 0.10 0.09 -0.04 3.93 4.14 1geaA16 TYR 10 H 0.27 0.12 -0.35 -0.55 8.29 7.78 1geaA16 TYR 10 HA 0.26 0.02 0.27 -0.75 4.56 4.36 1geaA16 TYR 10 HB2 0.05 -0.04 -0.08 -0.04 3.06 2.94 1geaA16 TYR 10 HB3 0.05 0.22 -0.33 -0.04 2.98 2.89 1geaA16 TYR 10 HD2 -0.14 -0.13 -0.12 -0.04 7.15 6.71 1geaA16 TYR 10 HE2 -0.19 -0.00 0.07 -0.04 6.85 6.68 1geaA16 SER 11 H -0.38 0.16 -0.40 -0.55 8.46 7.29 1geaA16 SER 11 HA -1.10 -0.01 0.41 -0.75 4.49 3.03 1geaA16 SER 11 HB2 -0.38 0.08 0.23 -0.04 3.95 3.83 1geaA16 SER 11 HB3 -0.21 0.14 0.24 -0.04 3.93 4.07 1geaA16 ARG 12 H -0.14 0.51 -0.27 -0.55 8.46 8.02 1geaA16 ARG 12 HA -0.09 0.06 0.61 -0.75 4.34 4.16 1geaA16 ARG 12 HB2 -0.02 -0.03 0.07 -0.04 1.90 1.88 1geaA16 ARG 12 HB3 -0.04 -0.05 0.03 -0.04 1.80 1.71 1geaA16 ARG 12 HG2 0.02 -0.11 0.17 -0.04 1.67 1.71 1geaA16 ARG 12 HG3 0.06 0.08 -0.25 -0.04 1.67 1.52 1geaA16 ARG 12 HD2 0.03 -0.07 -0.03 -0.04 3.22 3.10 1geaA16 ARG 12 HD3 0.02 0.01 -0.08 -0.04 3.22 3.13 1geaA16 TYR 13 H 0.00 0.59 0.06 -0.55 8.29 8.40 1geaA16 TYR 13 HA -0.03 0.09 0.63 -0.75 4.56 4.50 1geaA16 TYR 13 HB2 0.00 -0.03 -0.01 -0.04 3.06 2.99 1geaA16 TYR 13 HB3 0.00 0.00 -0.13 -0.04 2.98 2.82 1geaA16 TYR 13 HD2 0.05 -0.07 -0.04 -0.04 7.15 7.05 1geaA16 TYR 13 HE2 0.05 -0.03 -0.05 -0.04 6.85 6.79 1geaA16 ARG 14 H -0.39 1.23 0.11 -0.55 8.46 8.86 1geaA16 ARG 14 HA -0.56 0.03 0.46 -0.75 4.34 3.51 1geaA16 ARG 14 HB2 -0.41 -0.02 0.02 -0.04 1.90 1.45 1geaA16 ARG 14 HB3 -0.39 -0.03 0.14 -0.04 1.80 1.48 1geaA16 ARG 14 HG2 -0.17 -0.02 -0.07 -0.04 1.67 1.38 1geaA16 ARG 14 HG3 -0.11 -0.03 0.01 -0.04 1.67 1.50 1geaA16 ARG 14 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 1geaA16 ARG 14 HD3 -0.12 0.01 -0.06 -0.04 3.22 3.01 1geaA16 LYS 15 H -0.23 0.38 0.00 -0.55 8.42 8.01 1geaA16 LYS 15 HA -0.10 -0.02 0.34 -0.75 4.32 3.79 1geaA16 LYS 15 HB2 -0.11 0.11 0.13 -0.04 1.87 1.96 1geaA16 LYS 15 HB3 -0.07 -0.02 -0.03 -0.04 1.79 1.63 1geaA16 LYS 15 HG2 -0.08 -0.02 0.06 -0.04 1.46 1.37 1geaA16 LYS 15 HG3 -0.11 -0.06 0.10 -0.04 1.46 1.35 1geaA16 LYS 15 HD2 -0.24 -0.05 0.25 -0.04 1.69 1.61 1geaA16 LYS 15 HD3 -0.16 0.10 0.17 -0.04 1.68 1.75 1geaA16 LYS 15 HE2 -0.11 -0.04 0.05 -0.04 2.99 2.86 1geaA16 LYS 15 HE3 -0.18 -0.05 0.09 -0.04 2.99 2.80 1geaA16 GLN 16 H -0.06 0.21 -0.60 -0.55 8.47 7.47 1geaA16 GLN 16 HA -0.01 -0.05 0.28 -0.75 4.36 3.83 1geaA16 GLN 16 HB2 0.07 0.23 0.03 -0.04 2.15 2.43 1geaA16 GLN 16 HB3 0.04 -0.06 -0.01 -0.04 2.02 1.95 1geaA16 GLN 16 HG2 0.01 0.37 0.16 -0.04 2.40 2.89 1geaA16 GLN 16 HG3 0.04 -0.07 0.06 -0.04 2.39 2.38 1geaA16 GLN 16 HE21 -0.02 0.06 0.02 -0.04 6.97 7.00 1geaA16 GLN 16 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 1geaA16 MET 17 H -0.04 0.58 -0.43 -0.55 8.47 8.03 1geaA16 MET 17 HA 0.02 -0.08 0.33 -0.75 4.52 4.04 1geaA16 MET 17 HB2 -0.05 0.02 0.18 -0.04 2.15 2.26 1geaA16 MET 17 HB3 -0.01 -0.06 0.03 -0.04 2.03 1.95 1geaA16 MET 17 HG2 -0.06 0.18 0.22 -0.04 2.63 2.93 1geaA16 MET 17 HG3 -0.08 -0.11 0.09 -0.04 2.56 2.42 1geaA16 MET 17 HE3 0.26 0.02 0.01 -0.04 2.10 2.35 1geaA16 ALA 18 H -0.03 0.12 -0.02 -0.55 8.40 7.92 1geaA16 ALA 18 HA -0.01 -0.02 0.32 -0.75 4.34 3.87 1geaA16 ALA 18 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.41 1geaA16 VAL 19 H -0.02 0.18 -0.24 -0.55 8.24 7.61 1geaA16 VAL 19 HA -0.01 -0.11 0.33 -0.75 4.13 3.59 1geaA16 VAL 19 HB -0.01 0.18 0.16 -0.04 2.12 2.42 1geaA16 VAL 19 HG13 -0.00 -0.04 -0.12 -0.04 0.97 0.77 1geaA16 VAL 19 HG23 -0.01 -0.05 0.00 -0.04 0.95 0.85 1geaA16 LYS 20 H 0.00 0.55 -0.16 -0.55 8.42 8.26 1geaA16 LYS 20 HA 0.00 -0.01 0.39 -0.75 4.32 3.96 1geaA16 LYS 20 HB2 0.02 0.07 0.11 -0.04 1.87 2.03 1geaA16 LYS 20 HB3 0.01 -0.10 0.08 -0.04 1.79 1.73 1geaA16 LYS 20 HG2 0.01 -0.08 -0.03 -0.04 1.46 1.33 1geaA16 LYS 20 HG3 0.01 0.20 0.04 -0.04 1.46 1.67 1geaA16 LYS 20 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.62 1geaA16 LYS 20 HD3 0.02 -0.07 -0.03 -0.04 1.68 1.56 1geaA16 LYS 20 HE2 0.03 0.21 -0.48 -0.04 2.99 2.72 1geaA16 LYS 20 HE3 0.05 -0.03 -0.11 -0.04 2.99 2.86