============================================================================= 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 3.034 2.823 -1.915 -99.200 -91.000 PHE 6 1.000 8.015 5.186 2.202 -99.200 -91.000 TYR 10 0.840 14.022 1.877 1.613 -99.200 -91.000 TYR 13 0.840 18.964 1.579 -3.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1geaA17 HIS 1 HA -0.25 -0.02 0.18 -0.75 4.63 3.79 1geaA17 HIS 1 HB2 -0.53 0.04 0.06 -0.04 3.26 2.79 1geaA17 HIS 1 HB3 -0.18 -0.14 0.16 -0.04 3.20 3.00 1geaA17 HIS 1 HD2 -0.03 0.01 -0.01 -0.04 6.97 6.89 1geaA17 HIS 1 HE1 -0.04 0.02 -0.10 -0.04 7.75 7.58 1geaA17 SER 2 H -0.49 -0.10 0.16 -0.55 8.46 7.49 1geaA17 SER 2 HA -0.12 0.04 0.50 -0.75 4.49 4.16 1geaA17 SER 2 HB2 -0.68 -0.05 -0.13 -0.04 3.95 3.05 1geaA17 SER 2 HB3 -0.19 -0.07 0.24 -0.04 3.93 3.87 1geaA17 ASP 3 H -0.12 0.23 0.08 -0.55 8.40 8.04 1geaA17 ASP 3 HA -0.11 0.27 0.92 -0.75 4.63 4.96 1geaA17 ASP 3 HB2 -0.12 0.05 -0.04 -0.04 2.71 2.56 1geaA17 ASP 3 HB3 0.00 -0.03 0.15 -0.04 2.70 2.77 1geaA17 GLY 4 H -0.05 0.21 -0.32 -0.55 8.43 7.73 1geaA17 GLY 4 HA2 -0.03 -0.04 0.23 -0.51 4.01 3.66 1geaA17 GLY 4 HA3 -0.08 0.15 0.50 -0.51 4.01 4.07 1geaA17 ILE 5 H -0.13 0.30 0.18 -0.55 8.25 8.05 1geaA17 ILE 5 HA -0.31 -0.01 0.27 -0.75 4.18 3.39 1geaA17 ILE 5 HB -0.16 0.02 0.11 -0.04 1.89 1.83 1geaA17 ILE 5 HG12 -0.69 -0.01 0.03 -0.04 1.49 0.78 1geaA17 ILE 5 HG13 -0.28 0.02 -0.02 -0.04 1.21 0.89 1geaA17 ILE 5 HG23 -0.14 -0.00 0.01 -0.04 0.93 0.77 1geaA17 ILE 5 HD13 -0.74 0.00 -0.34 -0.04 0.88 -0.23 1geaA17 PHE 6 H -0.09 -0.03 -1.24 -0.55 8.34 6.43 1geaA17 PHE 6 HA -0.32 0.23 0.83 -0.75 4.62 4.60 1geaA17 PHE 6 HB2 -0.10 -0.09 -0.01 -0.04 3.15 2.91 1geaA17 PHE 6 HB3 -0.01 -0.08 0.20 -0.04 3.06 3.13 1geaA17 PHE 6 HD2 -0.02 -0.01 -0.01 -0.04 7.28 7.20 1geaA17 PHE 6 HE2 -0.00 -0.02 -0.01 -0.04 7.38 7.31 1geaA17 PHE 6 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 1geaA17 THR 7 H 0.32 0.29 -0.18 -0.55 8.28 8.16 1geaA17 THR 7 HA 0.16 0.21 0.26 -0.75 4.39 4.26 1geaA17 THR 7 HB 0.04 0.11 -0.18 -0.04 4.32 4.25 1geaA17 THR 7 HG23 0.11 -0.09 -0.10 -0.04 1.22 1.09 1geaA17 ASP 8 H 0.10 0.10 0.11 -0.55 8.40 8.16 1geaA17 ASP 8 HA 0.08 0.26 0.85 -0.75 4.63 5.06 1geaA17 ASP 8 HB2 0.05 0.09 0.05 -0.04 2.71 2.85 1geaA17 ASP 8 HB3 0.04 -0.08 0.18 -0.04 2.70 2.80 1geaA17 SER 9 H 0.05 0.11 0.10 -0.55 8.46 8.17 1geaA17 SER 9 HA 0.04 0.10 0.30 -0.75 4.49 4.17 1geaA17 SER 9 HB2 0.00 0.09 -0.07 -0.04 3.95 3.93 1geaA17 SER 9 HB3 0.02 0.08 0.09 -0.04 3.93 4.08 1geaA17 TYR 10 H 0.15 0.08 -0.38 -0.55 8.29 7.60 1geaA17 TYR 10 HA 0.05 0.06 0.17 -0.75 4.56 4.09 1geaA17 TYR 10 HB2 -0.10 -0.03 -0.20 -0.04 3.06 2.69 1geaA17 TYR 10 HB3 -0.05 0.16 -0.57 -0.04 2.98 2.48 1geaA17 TYR 10 HD2 0.10 -0.13 -0.21 -0.04 7.15 6.87 1geaA17 TYR 10 HE2 0.03 -0.01 0.04 -0.04 6.85 6.86 1geaA17 SER 11 H -0.34 0.13 -0.49 -0.55 8.46 7.22 1geaA17 SER 11 HA -0.97 -0.01 0.39 -0.75 4.49 3.15 1geaA17 SER 11 HB2 -0.27 0.10 0.21 -0.04 3.95 3.94 1geaA17 SER 11 HB3 -0.14 0.14 0.25 -0.04 3.93 4.15 1geaA17 ARG 12 H -0.08 0.54 -0.10 -0.55 8.46 8.27 1geaA17 ARG 12 HA -0.06 0.00 0.52 -0.75 4.34 4.05 1geaA17 ARG 12 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.90 1geaA17 ARG 12 HB3 -0.02 -0.04 0.06 -0.04 1.80 1.75 1geaA17 ARG 12 HG2 0.03 -0.03 0.14 -0.04 1.67 1.77 1geaA17 ARG 12 HG3 0.06 0.08 -0.35 -0.04 1.67 1.42 1geaA17 ARG 12 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 1geaA17 ARG 12 HD3 0.03 -0.07 -0.04 -0.04 3.22 3.10 1geaA17 TYR 13 H 0.09 0.62 -0.29 -0.55 8.29 8.17 1geaA17 TYR 13 HA -0.03 0.06 0.58 -0.75 4.56 4.42 1geaA17 TYR 13 HB2 0.00 -0.06 -0.04 -0.04 3.06 2.92 1geaA17 TYR 13 HB3 0.01 0.02 -0.28 -0.04 2.98 2.69 1geaA17 TYR 13 HD2 0.04 0.12 -0.10 -0.04 7.15 7.17 1geaA17 TYR 13 HE2 0.08 -0.01 -0.04 -0.04 6.85 6.83 1geaA17 ARG 14 H -0.09 0.32 -0.46 -0.55 8.46 7.68 1geaA17 ARG 14 HA -0.30 0.13 0.80 -0.75 4.34 4.22 1geaA17 ARG 14 HB2 -0.17 0.14 0.01 -0.04 1.90 1.84 1geaA17 ARG 14 HB3 -0.15 -0.12 0.22 -0.04 1.80 1.72 1geaA17 ARG 14 HG2 -0.04 -0.03 -0.02 -0.04 1.67 1.54 1geaA17 ARG 14 HG3 0.15 -0.02 -0.01 -0.04 1.67 1.75 1geaA17 ARG 14 HD2 0.09 0.01 -0.00 -0.04 3.22 3.28 1geaA17 ARG 14 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1geaA17 LYS 15 H -0.12 0.36 0.18 -0.55 8.42 8.28 1geaA17 LYS 15 HA -0.07 0.01 0.37 -0.75 4.32 3.88 1geaA17 LYS 15 HB2 -0.07 0.04 0.17 -0.04 1.87 1.98 1geaA17 LYS 15 HB3 -0.05 0.00 0.00 -0.04 1.79 1.71 1geaA17 LYS 15 HG2 -0.04 0.00 0.06 -0.04 1.46 1.44 1geaA17 LYS 15 HG3 -0.05 -0.02 0.10 -0.04 1.46 1.44 1geaA17 LYS 15 HD2 -0.11 -0.04 0.19 -0.04 1.69 1.69 1geaA17 LYS 15 HD3 -0.09 0.10 0.13 -0.04 1.68 1.78 1geaA17 LYS 15 HE2 -0.07 -0.01 0.05 -0.04 2.99 2.92 1geaA17 LYS 15 HE3 -0.04 -0.01 0.04 -0.04 2.99 2.93 1geaA17 GLN 16 H -0.08 0.21 -0.34 -0.55 8.47 7.71 1geaA17 GLN 16 HA -0.05 -0.04 0.27 -0.75 4.36 3.78 1geaA17 GLN 16 HB2 -0.09 0.06 -0.06 -0.04 2.15 2.02 1geaA17 GLN 16 HB3 -0.05 -0.03 -0.03 -0.04 2.02 1.86 1geaA17 GLN 16 HG2 -0.04 0.14 0.16 -0.04 2.40 2.61 1geaA17 GLN 16 HG3 -0.02 -0.04 0.06 -0.04 2.39 2.34 1geaA17 GLN 16 HE21 -0.03 0.00 0.03 -0.04 6.97 6.93 1geaA17 GLN 16 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.59 1geaA17 MET 17 H -0.16 0.43 -0.73 -0.55 8.47 7.46 1geaA17 MET 17 HA -0.12 -0.02 0.30 -0.75 4.52 3.92 1geaA17 MET 17 HB2 -0.12 -0.03 0.19 -0.04 2.15 2.15 1geaA17 MET 17 HB3 -0.11 -0.07 0.05 -0.04 2.03 1.85 1geaA17 MET 17 HG2 -0.36 0.04 0.10 -0.04 2.63 2.37 1geaA17 MET 17 HG3 -0.31 -0.11 0.22 -0.04 2.56 2.32 1geaA17 MET 17 HE3 -0.59 0.03 0.06 -0.04 2.10 1.56 1geaA17 ALA 18 H -0.07 0.15 0.00 -0.55 8.40 7.94 1geaA17 ALA 18 HA -0.04 -0.01 0.32 -0.75 4.34 3.86 1geaA17 ALA 18 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 1geaA17 VAL 19 H -0.04 0.23 -0.25 -0.55 8.24 7.63 1geaA17 VAL 19 HA -0.02 -0.08 0.32 -0.75 4.13 3.59 1geaA17 VAL 19 HB -0.04 0.13 0.11 -0.04 2.12 2.28 1geaA17 VAL 19 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.75 1geaA17 VAL 19 HG23 -0.03 -0.03 -0.01 -0.04 0.95 0.84 1geaA17 LYS 20 H -0.04 0.77 -0.17 -0.55 8.42 8.43 1geaA17 LYS 20 HA -0.02 0.00 0.44 -0.75 4.32 3.98 1geaA17 LYS 20 HB2 -0.04 0.06 0.10 -0.04 1.87 1.94 1geaA17 LYS 20 HB3 -0.02 -0.11 0.07 -0.04 1.79 1.68 1geaA17 LYS 20 HG2 -0.02 -0.09 -0.04 -0.04 1.46 1.27 1geaA17 LYS 20 HG3 -0.04 0.22 0.06 -0.04 1.46 1.66 1geaA17 LYS 20 HD2 -0.02 -0.06 -0.03 -0.04 1.69 1.54 1geaA17 LYS 20 HD3 -0.03 -0.08 -0.06 -0.04 1.68 1.47 1geaA17 LYS 20 HE2 -0.07 -0.11 -0.25 -0.04 2.99 2.52 1geaA17 LYS 20 HE3 -0.07 0.38 -0.39 -0.04 2.99 2.87