============================================================================= 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 2.124 4.642 1.005 -99.200 -91.000 PHE 6 1.000 9.275 6.715 -0.370 -99.200 -91.000 TYR 10 0.840 14.784 3.070 0.965 -99.200 -91.000 TYR 13 0.840 17.219 -2.632 -2.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1geaA12 HIS 1 HA -0.04 -0.07 0.23 -0.75 4.63 3.99 1geaA12 HIS 1 HB2 -0.07 -0.01 0.05 -0.04 3.26 3.19 1geaA12 HIS 1 HB3 -0.14 -0.02 -0.01 -0.04 3.20 2.99 1geaA12 HIS 1 HD2 -0.04 -0.02 0.11 -0.04 6.97 6.97 1geaA12 HIS 1 HE1 -0.09 -0.01 -0.05 -0.04 7.75 7.55 1geaA12 SER 2 H -0.27 0.19 0.18 -0.55 8.46 8.02 1geaA12 SER 2 HA -0.16 0.10 0.61 -0.75 4.49 4.30 1geaA12 SER 2 HB2 -0.02 -0.12 -0.06 -0.04 3.95 3.71 1geaA12 SER 2 HB3 -0.00 -0.11 0.24 -0.04 3.93 4.02 1geaA12 ASP 3 H -0.03 0.31 -0.01 -0.55 8.40 8.13 1geaA12 ASP 3 HA -0.06 0.07 0.43 -0.75 4.63 4.32 1geaA12 ASP 3 HB2 -0.19 0.21 -0.28 -0.04 2.71 2.40 1geaA12 ASP 3 HB3 -0.08 -0.06 0.08 -0.04 2.70 2.60 1geaA12 GLY 4 H -0.02 0.17 -0.01 -0.55 8.43 8.03 1geaA12 GLY 4 HA2 -0.04 -0.03 0.30 -0.51 4.01 3.73 1geaA12 GLY 4 HA3 -0.08 0.15 0.53 -0.51 4.01 4.10 1geaA12 ILE 5 H -0.13 0.28 0.21 -0.55 8.25 8.06 1geaA12 ILE 5 HA -0.35 -0.01 0.28 -0.75 4.18 3.35 1geaA12 ILE 5 HB -0.13 0.02 0.12 -0.04 1.89 1.86 1geaA12 ILE 5 HG12 -0.79 0.03 -0.37 -0.04 1.49 0.32 1geaA12 ILE 5 HG13 -0.50 -0.01 0.03 -0.04 1.21 0.70 1geaA12 ILE 5 HG23 -0.05 0.01 0.02 -0.04 0.93 0.87 1geaA12 ILE 5 HD13 -0.09 0.01 -0.03 -0.04 0.88 0.73 1geaA12 PHE 6 H -0.10 0.03 -1.27 -0.55 8.34 6.44 1geaA12 PHE 6 HA -0.38 0.25 0.87 -0.75 4.62 4.60 1geaA12 PHE 6 HB2 -0.23 -0.05 -0.03 -0.04 3.15 2.80 1geaA12 PHE 6 HB3 -0.19 0.08 0.20 -0.04 3.06 3.11 1geaA12 PHE 6 HD2 -0.13 -0.00 -0.07 -0.04 7.28 7.04 1geaA12 PHE 6 HE2 -0.05 -0.00 -0.04 -0.04 7.38 7.24 1geaA12 PHE 6 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.21 1geaA12 THR 7 H 0.17 0.32 -0.12 -0.55 8.28 8.10 1geaA12 THR 7 HA 0.11 0.16 0.36 -0.75 4.39 4.27 1geaA12 THR 7 HB 0.04 0.16 -0.00 -0.04 4.32 4.48 1geaA12 THR 7 HG23 0.09 -0.08 -0.06 -0.04 1.22 1.13 1geaA12 ASP 8 H 0.08 0.09 0.14 -0.55 8.40 8.16 1geaA12 ASP 8 HA 0.04 0.27 0.88 -0.75 4.63 5.07 1geaA12 ASP 8 HB2 0.03 0.09 0.05 -0.04 2.71 2.84 1geaA12 ASP 8 HB3 0.03 -0.08 0.19 -0.04 2.70 2.81 1geaA12 SER 9 H 0.04 0.11 0.12 -0.55 8.46 8.18 1geaA12 SER 9 HA 0.02 0.10 0.32 -0.75 4.49 4.18 1geaA12 SER 9 HB2 -0.01 0.09 -0.05 -0.04 3.95 3.94 1geaA12 SER 9 HB3 0.01 0.09 0.10 -0.04 3.93 4.09 1geaA12 TYR 10 H 0.13 0.08 -0.34 -0.55 8.29 7.60 1geaA12 TYR 10 HA 0.02 0.06 0.19 -0.75 4.56 4.08 1geaA12 TYR 10 HB2 -0.13 -0.03 -0.20 -0.04 3.06 2.66 1geaA12 TYR 10 HB3 -0.09 0.18 -0.48 -0.04 2.98 2.55 1geaA12 TYR 10 HD2 0.04 -0.14 -0.20 -0.04 7.15 6.81 1geaA12 TYR 10 HE2 -0.09 -0.02 0.05 -0.04 6.85 6.75 1geaA12 SER 11 H -0.37 0.11 -0.47 -0.55 8.46 7.18 1geaA12 SER 11 HA -1.02 -0.00 0.40 -0.75 4.49 3.11 1geaA12 SER 11 HB2 -0.32 0.09 0.22 -0.04 3.95 3.89 1geaA12 SER 11 HB3 -0.17 0.13 0.26 -0.04 3.93 4.12 1geaA12 ARG 12 H -0.10 0.54 -0.09 -0.55 8.46 8.26 1geaA12 ARG 12 HA -0.07 0.01 0.53 -0.75 4.34 4.06 1geaA12 ARG 12 HB2 -0.02 -0.03 0.09 -0.04 1.90 1.90 1geaA12 ARG 12 HB3 -0.03 -0.05 0.06 -0.04 1.80 1.74 1geaA12 ARG 12 HG2 0.01 -0.04 0.15 -0.04 1.67 1.76 1geaA12 ARG 12 HG3 0.05 0.08 -0.34 -0.04 1.67 1.41 1geaA12 ARG 12 HD2 0.02 -0.05 -0.04 -0.04 3.22 3.11 1geaA12 ARG 12 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 1geaA12 TYR 13 H 0.07 0.61 -0.28 -0.55 8.29 8.14 1geaA12 TYR 13 HA -0.04 0.06 0.61 -0.75 4.56 4.43 1geaA12 TYR 13 HB2 -0.01 -0.06 -0.03 -0.04 3.06 2.93 1geaA12 TYR 13 HB3 -0.01 0.02 -0.26 -0.04 2.98 2.70 1geaA12 TYR 13 HD2 0.03 0.12 -0.08 -0.04 7.15 7.17 1geaA12 TYR 13 HE2 0.07 -0.01 -0.03 -0.04 6.85 6.84 1geaA12 ARG 14 H -0.12 0.33 -0.45 -0.55 8.46 7.67 1geaA12 ARG 14 HA -0.31 0.11 0.77 -0.75 4.34 4.16 1geaA12 ARG 14 HB2 -0.23 0.12 0.03 -0.04 1.90 1.78 1geaA12 ARG 14 HB3 -0.18 -0.10 0.23 -0.04 1.80 1.71 1geaA12 ARG 14 HG2 -0.06 -0.04 -0.02 -0.04 1.67 1.52 1geaA12 ARG 14 HG3 0.13 -0.02 -0.00 -0.04 1.67 1.73 1geaA12 ARG 14 HD2 0.09 -0.01 -0.01 -0.04 3.22 3.25 1geaA12 ARG 14 HD3 -0.06 0.01 0.02 -0.04 3.22 3.15 1geaA12 LYS 15 H -0.14 0.35 0.16 -0.55 8.42 8.24 1geaA12 LYS 15 HA -0.08 0.00 0.35 -0.75 4.32 3.84 1geaA12 LYS 15 HB2 -0.08 0.04 0.16 -0.04 1.87 1.95 1geaA12 LYS 15 HB3 -0.06 0.01 -0.01 -0.04 1.79 1.69 1geaA12 LYS 15 HG2 -0.06 0.00 0.06 -0.04 1.46 1.42 1geaA12 LYS 15 HG3 -0.06 -0.02 0.10 -0.04 1.46 1.43 1geaA12 LYS 15 HD2 -0.12 -0.05 0.14 -0.04 1.69 1.63 1geaA12 LYS 15 HD3 -0.12 0.18 0.19 -0.04 1.68 1.90 1geaA12 LYS 15 HE2 -0.06 -0.01 0.04 -0.04 2.99 2.91 1geaA12 LYS 15 HE3 -0.07 -0.02 0.05 -0.04 2.99 2.91 1geaA12 GLN 16 H -0.10 0.19 -0.45 -0.55 8.47 7.57 1geaA12 GLN 16 HA -0.06 -0.03 0.27 -0.75 4.36 3.79 1geaA12 GLN 16 HB2 -0.12 0.03 -0.08 -0.04 2.15 1.93 1geaA12 GLN 16 HB3 -0.07 -0.02 -0.06 -0.04 2.02 1.83 1geaA12 GLN 16 HG2 -0.05 0.23 0.14 -0.04 2.40 2.68 1geaA12 GLN 16 HG3 -0.03 -0.04 0.05 -0.04 2.39 2.32 1geaA12 GLN 16 HE21 -0.04 0.02 0.00 -0.04 6.97 6.92 1geaA12 GLN 16 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59 1geaA12 MET 17 H -0.19 0.34 -0.44 -0.55 8.47 7.63 1geaA12 MET 17 HA -0.11 -0.02 0.31 -0.75 4.52 3.95 1geaA12 MET 17 HB2 -0.14 0.04 0.19 -0.04 2.15 2.19 1geaA12 MET 17 HB3 -0.11 -0.05 0.04 -0.04 2.03 1.87 1geaA12 MET 17 HG2 -0.29 -0.06 0.10 -0.04 2.63 2.33 1geaA12 MET 17 HG3 -0.41 0.14 0.24 -0.04 2.56 2.49 1geaA12 MET 17 HE3 -0.41 -0.01 0.05 -0.04 2.10 1.68 1geaA12 ALA 18 H -0.08 0.14 -0.04 -0.55 8.40 7.88 1geaA12 ALA 18 HA -0.04 -0.02 0.32 -0.75 4.34 3.85 1geaA12 ALA 18 HB3 -0.04 -0.02 0.09 -0.04 1.41 1.40 1geaA12 VAL 19 H -0.05 0.39 -0.21 -0.55 8.24 7.81 1geaA12 VAL 19 HA -0.03 -0.10 0.33 -0.75 4.13 3.58 1geaA12 VAL 19 HB -0.05 0.19 0.14 -0.04 2.12 2.36 1geaA12 VAL 19 HG13 -0.03 -0.03 -0.13 -0.04 0.97 0.74 1geaA12 VAL 19 HG23 -0.03 -0.04 -0.03 -0.04 0.95 0.81 1geaA12 LYS 20 H -0.05 0.72 -0.16 -0.55 8.42 8.38 1geaA12 LYS 20 HA -0.02 0.00 0.43 -0.75 4.32 3.98 1geaA12 LYS 20 HB2 -0.04 0.06 0.11 -0.04 1.87 1.96 1geaA12 LYS 20 HB3 -0.03 -0.10 0.07 -0.04 1.79 1.69 1geaA12 LYS 20 HG2 -0.03 -0.08 -0.03 -0.04 1.46 1.28 1geaA12 LYS 20 HG3 -0.04 0.17 0.03 -0.04 1.46 1.58 1geaA12 LYS 20 HD2 -0.03 -0.06 -0.02 -0.04 1.69 1.54 1geaA12 LYS 20 HD3 -0.03 -0.08 -0.06 -0.04 1.68 1.47 1geaA12 LYS 20 HE2 -0.07 -0.12 -0.27 -0.04 2.99 2.48 1geaA12 LYS 20 HE3 -0.06 0.32 -0.16 -0.04 2.99 3.05