============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 11 0.840 4.269 6.914 -7.936 -99.200 -91.000 PHE 20 1.000 1.670 0.435 -3.197 -99.200 -91.000 TYR 25 0.840 8.612 1.023 -0.887 -99.200 -91.000 HIS 29 0.900 0.106 -3.742 -3.634 -99.200 -91.000 HIS 33 0.900 -2.874 -6.828 -5.845 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eogA19 GLY 1 HA2 -0.00 -0.07 0.17 -0.51 4.01 3.60 2eogA19 GLY 1 HA3 -0.00 -0.04 0.11 -0.51 4.01 3.56 2eogA19 SER 2 H -0.00 0.08 0.05 -0.55 8.46 8.04 2eogA19 SER 2 HA -0.00 0.13 0.34 -0.75 4.49 4.20 2eogA19 SER 2 HB2 -0.01 -0.04 -0.14 -0.04 3.95 3.72 2eogA19 SER 2 HB3 -0.01 0.04 0.04 -0.04 3.93 3.96 2eogA19 SER 3 H -0.01 0.01 -0.17 -0.55 8.46 7.75 2eogA19 SER 3 HA -0.01 -0.01 0.24 -0.75 4.49 3.96 2eogA19 SER 3 HB2 -0.00 -0.02 0.15 -0.04 3.95 4.04 2eogA19 SER 3 HB3 -0.00 -0.04 -0.07 -0.04 3.93 3.78 2eogA19 GLY 4 H -0.01 -0.09 -0.61 -0.55 8.43 7.18 2eogA19 GLY 4 HA2 -0.01 0.12 0.47 -0.51 4.01 4.08 2eogA19 GLY 4 HA3 -0.01 0.05 0.31 -0.51 4.01 3.86 2eogA19 SER 5 H -0.01 0.25 0.07 -0.55 8.46 8.23 2eogA19 SER 5 HA -0.01 0.15 0.86 -0.75 4.49 4.73 2eogA19 SER 5 HB2 -0.01 -0.01 0.01 -0.04 3.95 3.90 2eogA19 SER 5 HB3 -0.02 0.06 -0.12 -0.04 3.93 3.82 2eogA19 SER 6 H -0.01 0.19 0.04 -0.55 8.46 8.13 2eogA19 SER 6 HA -0.01 0.10 0.59 -0.75 4.49 4.41 2eogA19 SER 6 HB2 -0.01 0.02 0.11 -0.04 3.95 4.03 2eogA19 SER 6 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.93 2eogA19 GLY 7 H -0.01 0.37 -0.02 -0.55 8.43 8.22 2eogA19 GLY 7 HA2 -0.00 -0.04 0.32 -0.51 4.01 3.78 2eogA19 GLY 7 HA3 -0.01 0.17 0.62 -0.51 4.01 4.28 2eogA19 VAL 8 H -0.00 0.12 0.09 -0.55 8.24 7.90 2eogA19 VAL 8 HA -0.02 0.06 0.42 -0.75 4.13 3.85 2eogA19 VAL 8 HB -0.01 -0.01 0.21 -0.04 2.12 2.27 2eogA19 VAL 8 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.81 2eogA19 VAL 8 HG23 -0.01 -0.00 0.06 -0.04 0.95 0.96 2eogA19 LYS 9 H -0.02 0.24 0.18 -0.55 8.42 8.26 2eogA19 LYS 9 HA 0.01 0.18 0.80 -0.75 4.32 4.55 2eogA19 LYS 9 HB2 -0.01 0.04 0.11 -0.04 1.87 1.97 2eogA19 LYS 9 HB3 0.01 -0.05 -0.07 -0.04 1.79 1.65 2eogA19 LYS 9 HG2 0.01 -0.09 -0.18 -0.04 1.46 1.16 2eogA19 LYS 9 HG3 -0.01 0.14 -0.35 -0.04 1.46 1.19 2eogA19 LYS 9 HD2 -0.05 -0.03 -0.08 -0.04 1.69 1.50 2eogA19 LYS 9 HD3 -0.04 -0.05 -0.10 -0.04 1.68 1.44 2eogA19 LYS 9 HE2 -0.02 0.07 -0.02 -0.04 2.99 2.97 2eogA19 LYS 9 HE3 -0.03 -0.03 -0.07 -0.04 2.99 2.81 2eogA19 PRO 10 HA -0.14 0.10 0.38 -0.51 4.44 4.26 2eogA19 PRO 10 HB2 -0.59 0.00 -0.05 -0.04 2.28 1.61 2eogA19 PRO 10 HB3 -0.24 0.02 0.04 -0.04 2.02 1.80 2eogA19 PRO 10 HG2 -1.19 -0.00 0.05 -0.04 2.03 0.85 2eogA19 PRO 10 HG3 -0.32 0.04 0.05 -0.04 2.03 1.76 2eogA19 PRO 10 HD2 -0.05 0.15 0.25 -0.04 3.68 3.99 2eogA19 PRO 10 HD3 -0.10 0.21 -0.23 -0.04 3.65 3.50 2eogA19 TYR 11 H -0.14 0.17 -0.25 -0.55 8.29 7.52 2eogA19 TYR 11 HA 0.09 0.13 0.70 -0.75 4.56 4.73 2eogA19 TYR 11 HB2 0.20 0.18 0.13 -0.04 3.06 3.52 2eogA19 TYR 11 HB3 0.12 -0.06 -0.01 -0.04 2.98 2.99 2eogA19 TYR 11 HD2 0.07 0.19 -0.13 -0.04 7.15 7.24 2eogA19 TYR 11 HE2 0.04 0.10 0.04 -0.04 6.85 6.99 2eogA19 GLY 12 H 0.14 0.30 -0.00 -0.55 8.43 8.32 2eogA19 GLY 12 HA2 0.17 0.17 1.08 -0.51 4.01 4.92 2eogA19 GLY 12 HA3 0.08 0.07 0.28 -0.51 4.01 3.92 2eogA19 CYS 13 H 0.37 0.14 -0.04 -0.55 8.50 8.42 2eogA19 CYS 13 HA 0.19 0.01 0.37 -0.75 4.58 4.40 2eogA19 CYS 13 HB2 0.47 0.10 0.06 -0.04 2.97 3.56 2eogA19 CYS 13 HB3 0.32 -0.21 0.11 -0.04 2.97 3.15 2eogA19 SER 14 H 0.09 0.04 0.23 -0.55 8.46 8.27 2eogA19 SER 14 HA 0.04 0.28 0.77 -0.75 4.49 4.83 2eogA19 SER 14 HB2 0.03 -0.08 0.14 -0.04 3.95 4.01 2eogA19 SER 14 HB3 0.02 0.05 -0.02 -0.04 3.93 3.94 2eogA19 GLU 15 H 0.01 -0.05 0.11 -0.55 8.60 8.12 2eogA19 GLU 15 HA -0.07 0.10 0.35 -0.75 4.29 3.92 2eogA19 GLU 15 HB2 -0.32 -0.14 0.14 -0.04 2.09 1.72 2eogA19 GLU 15 HB3 -0.41 0.11 -0.01 -0.04 1.99 1.64 2eogA19 GLU 15 HG2 -0.24 0.06 0.04 -0.04 2.34 2.15 2eogA19 GLU 15 HG3 -0.11 0.06 0.06 -0.04 2.34 2.32 2eogA19 CYS 16 H 0.05 -0.14 -0.24 -0.55 8.50 7.61 2eogA19 CYS 16 HA 0.03 0.24 0.81 -0.75 4.58 4.92 2eogA19 CYS 16 HB2 0.14 0.06 -0.06 -0.04 2.97 3.07 2eogA19 CYS 16 HB3 0.18 0.01 -0.04 -0.04 2.97 3.08 2eogA19 GLY 17 H 0.12 -0.24 -0.22 -0.55 8.43 7.55 2eogA19 GLY 17 HA2 0.04 0.31 0.29 -0.51 4.01 4.15 2eogA19 GLY 17 HA3 0.03 0.21 0.90 -0.51 4.01 4.63 2eogA19 LYS 18 H 0.09 -0.05 0.12 -0.55 8.42 8.02 2eogA19 LYS 18 HA -0.13 0.27 0.90 -0.75 4.32 4.60 2eogA19 LYS 18 HB2 -0.12 -0.11 0.05 -0.04 1.87 1.65 2eogA19 LYS 18 HB3 -0.61 0.04 0.15 -0.04 1.79 1.33 2eogA19 LYS 18 HG2 -0.10 0.09 -0.04 -0.04 1.46 1.37 2eogA19 LYS 18 HG3 0.06 -0.06 -0.26 -0.04 1.46 1.16 2eogA19 LYS 18 HD2 0.12 0.02 -0.05 -0.04 1.69 1.74 2eogA19 LYS 18 HD3 -0.07 -0.02 -0.01 -0.04 1.68 1.53 2eogA19 LYS 18 HE2 -0.07 -0.00 0.01 -0.04 2.99 2.89 2eogA19 LYS 18 HE3 -0.26 -0.00 0.05 -0.04 2.99 2.73 2eogA19 ALA 19 H -0.58 0.20 0.20 -0.55 8.40 7.67 2eogA19 ALA 19 HA -0.11 0.31 1.03 -0.75 4.34 4.82 2eogA19 ALA 19 HB3 -0.13 0.01 -0.05 -0.04 1.41 1.20 2eogA19 PHE 20 H 0.14 0.48 0.11 -0.55 8.34 8.51 2eogA19 PHE 20 HA -0.05 0.04 0.64 -0.75 4.62 4.50 2eogA19 PHE 20 HB2 0.07 0.06 0.09 -0.04 3.15 3.32 2eogA19 PHE 20 HB3 0.07 -0.11 0.04 -0.04 3.06 3.02 2eogA19 PHE 20 HD2 -0.01 0.04 -0.25 -0.04 7.28 7.03 2eogA19 PHE 20 HE2 -0.19 -0.09 -0.14 -0.04 7.38 6.92 2eogA19 PHE 20 HZ -1.87 -0.02 -0.07 -0.04 7.32 5.33 2eogA19 ARG 21 H 0.05 0.18 0.08 -0.55 8.46 8.22 2eogA19 ARG 21 HA 0.15 0.09 0.35 -0.75 4.34 4.18 2eogA19 ARG 21 HB2 0.10 0.04 0.07 -0.04 1.90 2.07 2eogA19 ARG 21 HB3 0.04 0.03 0.13 -0.04 1.80 1.97 2eogA19 ARG 21 HG2 0.09 -0.08 0.07 -0.04 1.67 1.72 2eogA19 ARG 21 HG3 0.19 0.01 -0.14 -0.04 1.67 1.69 2eogA19 ARG 21 HD2 0.08 0.03 -0.01 -0.04 3.22 3.28 2eogA19 ARG 21 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 2eogA19 SER 22 H 0.26 -0.01 -0.46 -0.55 8.46 7.70 2eogA19 SER 22 HA 0.00 0.26 0.97 -0.75 4.49 4.96 2eogA19 SER 22 HB2 -0.04 -0.01 0.10 -0.04 3.95 3.97 2eogA19 SER 22 HB3 0.13 0.07 -0.05 -0.04 3.93 4.04 2eogA19 LYS 23 H -0.60 0.19 0.16 -0.55 8.42 7.61 2eogA19 LYS 23 HA -0.85 0.16 0.44 -0.75 4.32 3.32 2eogA19 LYS 23 HB2 -0.80 0.10 0.12 -0.04 1.87 1.24 2eogA19 LYS 23 HB3 -0.33 -0.05 0.19 -0.04 1.79 1.56 2eogA19 LYS 23 HG2 -0.17 -0.04 -0.32 -0.04 1.46 0.90 2eogA19 LYS 23 HG3 -0.13 0.03 -0.01 -0.04 1.46 1.31 2eogA19 LYS 23 HD2 -0.06 -0.01 0.01 -0.04 1.69 1.59 2eogA19 LYS 23 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.58 2eogA19 LYS 23 HE2 0.05 0.04 -0.01 -0.04 2.99 3.03 2eogA19 LYS 23 HE3 0.10 0.00 -0.01 -0.04 2.99 3.04 2eogA19 SER 24 H -0.22 0.13 0.01 -0.55 8.46 7.84 2eogA19 SER 24 HA -0.15 0.07 0.34 -0.75 4.49 4.01 2eogA19 SER 24 HB2 -0.26 -0.05 0.04 -0.04 3.95 3.64 2eogA19 SER 24 HB3 -0.19 0.08 0.00 -0.04 3.93 3.78 2eogA19 TYR 25 H -0.12 0.05 -0.43 -0.55 8.29 7.24 2eogA19 TYR 25 HA -0.04 0.04 0.28 -0.75 4.56 4.08 2eogA19 TYR 25 HB2 0.05 0.10 0.01 -0.04 3.06 3.18 2eogA19 TYR 25 HB3 0.26 0.07 -0.06 -0.04 2.98 3.22 2eogA19 TYR 25 HD2 0.05 -0.04 0.01 -0.04 7.15 7.13 2eogA19 TYR 25 HE2 0.03 0.03 -0.01 -0.04 6.85 6.85 2eogA19 LEU 26 H -0.23 0.43 -0.34 -0.55 8.37 7.69 2eogA19 LEU 26 HA -1.68 0.02 0.35 -0.75 4.35 2.28 2eogA19 LEU 26 HB2 -0.32 0.03 0.08 -0.04 1.64 1.39 2eogA19 LEU 26 HB3 -0.23 0.11 0.16 -0.04 1.64 1.65 2eogA19 LEU 26 HG -0.11 -0.03 -0.22 -0.04 1.64 1.25 2eogA19 LEU 26 HD13 -0.17 -0.01 -0.10 -0.04 0.93 0.61 2eogA19 LEU 26 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.84 2eogA19 ILE 27 H -0.18 0.41 -0.05 -0.55 8.25 7.88 2eogA19 ILE 27 HA -0.07 0.02 0.41 -0.75 4.18 3.79 2eogA19 ILE 27 HB -0.09 0.13 0.23 -0.04 1.89 2.12 2eogA19 ILE 27 HG12 -0.06 0.02 0.01 -0.04 1.49 1.42 2eogA19 ILE 27 HG13 -0.06 -0.01 0.02 -0.04 1.21 1.12 2eogA19 ILE 27 HG23 -0.05 0.01 -0.14 -0.04 0.93 0.71 2eogA19 ILE 27 HD13 -0.11 0.02 -0.12 -0.04 0.88 0.63 2eogA19 ILE 28 H -0.08 0.47 -0.02 -0.55 8.25 8.07 2eogA19 ILE 28 HA -0.04 0.01 0.34 -0.75 4.18 3.74 2eogA19 ILE 28 HB 0.03 0.11 0.01 -0.04 1.89 2.00 2eogA19 ILE 28 HG12 -0.04 -0.00 -0.00 -0.04 1.49 1.40 2eogA19 ILE 28 HG13 -0.05 -0.03 0.04 -0.04 1.21 1.12 2eogA19 ILE 28 HG23 0.02 -0.00 0.03 -0.04 0.93 0.93 2eogA19 ILE 28 HD13 -0.11 -0.01 -0.11 -0.04 0.88 0.60 2eogA19 HIS 29 H -0.05 0.21 -1.13 -0.55 8.41 6.90 2eogA19 HIS 29 HA -0.06 0.11 0.79 -0.75 4.63 4.71 2eogA19 HIS 29 HB2 0.09 -0.03 0.05 -0.04 3.26 3.34 2eogA19 HIS 29 HB3 -0.46 0.16 0.19 -0.04 3.20 3.05 2eogA19 HIS 29 HD2 0.04 0.02 -0.16 -0.04 6.97 6.82 2eogA19 HIS 29 HE1 0.20 0.01 -0.01 -0.04 7.75 7.90 2eogA19 MET 30 H -0.06 0.54 0.23 -0.55 8.47 8.63 2eogA19 MET 30 HA -0.03 0.06 0.80 -0.75 4.52 4.59 2eogA19 MET 30 HB2 -0.01 0.05 0.19 -0.04 2.15 2.33 2eogA19 MET 30 HB3 0.04 -0.04 0.08 -0.04 2.03 2.06 2eogA19 MET 30 HG2 0.22 -0.07 -0.00 -0.04 2.63 2.74 2eogA19 MET 30 HG3 0.03 0.23 -0.07 -0.04 2.56 2.71 2eogA19 MET 30 HE3 0.06 -0.00 0.03 -0.04 2.10 2.15 2eogA19 ARG 31 H -0.06 0.71 0.11 -0.55 8.46 8.66 2eogA19 ARG 31 HA -0.03 0.06 0.35 -0.75 4.34 3.97 2eogA19 ARG 31 HB2 -0.03 0.02 -0.01 -0.04 1.90 1.84 2eogA19 ARG 31 HB3 -0.03 -0.03 0.03 -0.04 1.80 1.72 2eogA19 ARG 31 HG2 -0.05 0.02 0.02 -0.04 1.67 1.62 2eogA19 ARG 31 HG3 -0.05 0.05 -0.16 -0.04 1.67 1.46 2eogA19 ARG 31 HD2 -0.03 0.06 0.05 -0.04 3.22 3.25 2eogA19 ARG 31 HD3 -0.03 -0.00 -0.06 -0.04 3.22 3.09 2eogA19 THR 32 H -0.14 0.11 -0.71 -0.55 8.28 6.99 2eogA19 THR 32 HA -0.06 0.12 0.52 -0.75 4.39 4.22 2eogA19 THR 32 HB -0.11 0.03 -0.00 -0.04 4.32 4.20 2eogA19 THR 32 HG23 -0.35 0.03 -0.10 -0.04 1.22 0.76 2eogA19 HIS 33 H -0.17 0.10 -0.23 -0.55 8.41 7.57 2eogA19 HIS 33 HA -0.06 0.04 0.37 -0.75 4.63 4.22 2eogA19 HIS 33 HB2 -0.09 0.10 0.29 -0.04 3.26 3.53 2eogA19 HIS 33 HB3 -0.04 -0.01 0.01 -0.04 3.20 3.12 2eogA19 HIS 33 HD2 -0.12 -0.07 0.07 -0.04 6.97 6.80 2eogA19 HIS 33 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 2eogA19 THR 34 H 0.06 0.34 -0.08 -0.55 8.28 8.06 2eogA19 THR 34 HA 0.03 -0.03 0.36 -0.75 4.39 3.99 2eogA19 THR 34 HB 0.01 -0.01 0.04 -0.04 4.32 4.32 2eogA19 THR 34 HG23 0.02 -0.00 0.05 -0.04 1.22 1.24 2eogA19 GLY 35 H 0.00 0.08 -0.56 -0.55 8.43 7.40 2eogA19 GLY 35 HA2 -0.00 0.06 0.28 -0.51 4.01 3.84 2eogA19 GLY 35 HA3 0.01 0.15 0.74 -0.51 4.01 4.39 2eogA19 GLU 36 H -0.00 0.14 0.03 -0.55 8.60 8.21 2eogA19 GLU 36 HA -0.00 0.23 0.93 -0.75 4.29 4.69 2eogA19 GLU 36 HB2 -0.01 -0.06 0.15 -0.04 2.09 2.14 2eogA19 GLU 36 HB3 -0.01 0.05 0.05 -0.04 1.99 2.05 2eogA19 GLU 36 HG2 -0.01 0.01 -0.30 -0.04 2.34 2.00 2eogA19 GLU 36 HG3 -0.01 -0.06 -0.04 -0.04 2.34 2.18 2eogA19 LYS 37 H -0.00 0.20 -0.09 -0.55 8.42 7.97 2eogA19 LYS 37 HA -0.00 0.05 0.40 -0.75 4.32 4.01 2eogA19 LYS 37 HB2 -0.00 0.07 0.09 -0.04 1.87 1.99 2eogA19 LYS 37 HB3 -0.00 -0.14 0.05 -0.04 1.79 1.66 2eogA19 LYS 37 HG2 0.00 0.01 -0.01 -0.04 1.46 1.42 2eogA19 LYS 37 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 2eogA19 LYS 37 HD2 0.00 -0.04 0.06 -0.04 1.69 1.66 2eogA19 LYS 37 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 2eogA19 LYS 37 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2eogA19 LYS 37 HE3 0.00 0.01 0.02 -0.04 2.99 2.97 2eogA19 PRO 38 HA -0.00 0.13 0.37 -0.51 4.44 4.43 2eogA19 PRO 38 HB2 -0.00 -0.02 0.03 -0.04 2.28 2.24 2eogA19 PRO 38 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 2eogA19 PRO 38 HG2 -0.00 0.00 0.03 -0.04 2.03 2.02 2eogA19 PRO 38 HG3 -0.00 0.02 0.07 -0.04 2.03 2.09 2eogA19 PRO 38 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 2eogA19 PRO 38 HD3 -0.00 0.16 0.20 -0.04 3.65 3.97 2eogA19 SER 39 H -0.00 -0.03 -0.50 -0.55 8.46 7.38 2eogA19 SER 39 HA -0.00 -0.07 0.36 -0.75 4.49 4.02 2eogA19 SER 39 HB2 -0.00 0.02 0.08 -0.04 3.95 4.00 2eogA19 SER 39 HB3 -0.00 0.01 0.03 -0.04 3.93 3.93 2eogA19 GLY 40 H -0.00 0.06 0.34 -0.55 8.43 8.28 2eogA19 GLY 40 HA2 -0.00 -0.09 0.37 -0.51 4.01 3.78 2eogA19 GLY 40 HA3 -0.00 0.05 0.39 -0.51 4.01 3.94 2eogA19 PRO 41 HA -0.00 0.08 0.34 -0.51 4.44 4.34 2eogA19 PRO 41 HB2 -0.00 -0.18 -0.03 -0.04 2.28 2.03 2eogA19 PRO 41 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 2eogA19 PRO 41 HG2 -0.00 0.12 -0.22 -0.04 2.03 1.88 2eogA19 PRO 41 HG3 -0.00 -0.01 -0.01 -0.04 2.03 1.97 2eogA19 PRO 41 HD2 -0.00 0.13 0.14 -0.04 3.68 3.91 2eogA19 PRO 41 HD3 -0.00 0.07 0.13 -0.04 3.65 3.81 2eogA19 SER 42 H -0.01 -0.03 0.09 -0.55 8.46 7.96 2eogA19 SER 42 HA -0.01 0.28 0.62 -0.75 4.49 4.63 2eogA19 SER 42 HB2 -0.01 -0.16 0.17 -0.04 3.95 3.91 2eogA19 SER 42 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.90 2eogA19 SER 43 H -0.01 -0.10 0.08 -0.55 8.46 7.89 2eogA19 SER 43 HA -0.01 0.27 0.87 -0.75 4.49 4.87 2eogA19 SER 43 HB2 -0.01 -0.13 0.13 -0.04 3.95 3.91 2eogA19 SER 43 HB3 -0.01 0.11 -0.04 -0.04 3.93 3.96 2eogA19 GLY 44 H -0.01 -0.07 0.04 -0.55 8.43 7.85 2eogA19 GLY 44 HA2 -0.00 0.02 0.18 -0.51 4.01 3.70 2eogA19 GLY 44 HA3 -0.00 0.21 0.28 -0.51 4.01 3.99