============================================================================= 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 4.236 7.182 -7.926 -99.200 -91.000 PHE 20 1.000 1.747 0.500 -3.288 -99.200 -91.000 TYR 25 0.840 9.003 1.876 -1.406 -99.200 -91.000 HIS 29 0.900 0.181 -4.407 -3.365 -99.200 -91.000 HIS 33 0.900 -3.645 -6.844 -6.426 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eogA15 GLY 1 HA2 -0.01 -0.03 0.20 -0.51 4.01 3.65 2eogA15 GLY 1 HA3 -0.02 -0.09 0.17 -0.51 4.01 3.56 2eogA15 SER 2 H -0.01 0.05 0.08 -0.55 8.46 8.02 2eogA15 SER 2 HA -0.01 0.10 0.52 -0.75 4.49 4.35 2eogA15 SER 2 HB2 -0.01 -0.01 0.01 -0.04 3.95 3.90 2eogA15 SER 2 HB3 -0.01 -0.03 0.10 -0.04 3.93 3.95 2eogA15 SER 3 H -0.01 0.20 0.18 -0.55 8.46 8.29 2eogA15 SER 3 HA -0.01 0.11 0.54 -0.75 4.49 4.37 2eogA15 SER 3 HB2 -0.01 0.15 -0.35 -0.04 3.95 3.69 2eogA15 SER 3 HB3 -0.01 -0.03 -0.05 -0.04 3.93 3.80 2eogA15 GLY 4 H -0.01 0.26 -0.03 -0.55 8.43 8.11 2eogA15 GLY 4 HA2 -0.00 0.04 0.37 -0.51 4.01 3.91 2eogA15 GLY 4 HA3 -0.00 0.05 0.53 -0.51 4.01 4.08 2eogA15 SER 5 H -0.00 0.10 0.05 -0.55 8.46 8.06 2eogA15 SER 5 HA -0.00 0.12 0.66 -0.75 4.49 4.51 2eogA15 SER 5 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 2eogA15 SER 5 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 2eogA15 SER 6 H -0.00 0.06 0.16 -0.55 8.46 8.12 2eogA15 SER 6 HA -0.01 0.06 0.36 -0.75 4.49 4.15 2eogA15 SER 6 HB2 -0.00 0.02 0.14 -0.04 3.95 4.07 2eogA15 SER 6 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.95 2eogA15 GLY 7 H -0.01 0.16 0.14 -0.55 8.43 8.18 2eogA15 GLY 7 HA2 -0.00 -0.01 0.45 -0.51 4.01 3.93 2eogA15 GLY 7 HA3 -0.01 0.12 0.34 -0.51 4.01 3.95 2eogA15 VAL 8 H 0.00 0.22 0.18 -0.55 8.24 8.09 2eogA15 VAL 8 HA -0.01 0.19 0.89 -0.75 4.13 4.45 2eogA15 VAL 8 HB -0.03 0.01 0.01 -0.04 2.12 2.07 2eogA15 VAL 8 HG13 -0.01 0.06 -0.16 -0.04 0.97 0.81 2eogA15 VAL 8 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.94 2eogA15 LYS 9 H -0.02 0.19 0.01 -0.55 8.42 8.05 2eogA15 LYS 9 HA 0.04 0.20 0.88 -0.75 4.32 4.69 2eogA15 LYS 9 HB2 0.01 0.01 0.05 -0.04 1.87 1.90 2eogA15 LYS 9 HB3 -0.00 0.01 -0.09 -0.04 1.79 1.67 2eogA15 LYS 9 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 2eogA15 LYS 9 HG3 -0.01 0.02 0.08 -0.04 1.46 1.50 2eogA15 LYS 9 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.63 2eogA15 LYS 9 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 2eogA15 LYS 9 HE2 -0.03 0.05 -0.05 -0.04 2.99 2.92 2eogA15 LYS 9 HE3 -0.02 -0.03 -0.08 -0.04 2.99 2.81 2eogA15 PRO 10 HA -0.13 0.10 0.39 -0.51 4.44 4.29 2eogA15 PRO 10 HB2 -0.54 0.02 -0.05 -0.04 2.28 1.68 2eogA15 PRO 10 HB3 -0.22 0.01 0.05 -0.04 2.02 1.82 2eogA15 PRO 10 HG2 -1.04 0.03 0.04 -0.04 2.03 1.01 2eogA15 PRO 10 HG3 -0.26 0.03 0.01 -0.04 2.03 1.77 2eogA15 PRO 10 HD2 0.02 0.29 0.06 -0.04 3.68 4.01 2eogA15 PRO 10 HD3 -0.07 -0.03 -0.46 -0.04 3.65 3.05 2eogA15 TYR 11 H -0.05 0.17 -0.20 -0.55 8.29 7.65 2eogA15 TYR 11 HA 0.07 0.10 0.67 -0.75 4.56 4.65 2eogA15 TYR 11 HB2 0.17 0.26 0.11 -0.04 3.06 3.55 2eogA15 TYR 11 HB3 0.09 -0.06 -0.02 -0.04 2.98 2.95 2eogA15 TYR 11 HD2 0.04 0.14 -0.05 -0.04 7.15 7.24 2eogA15 TYR 11 HE2 0.01 0.10 0.05 -0.04 6.85 6.97 2eogA15 GLY 12 H 0.15 0.24 0.12 -0.55 8.43 8.41 2eogA15 GLY 12 HA2 0.22 0.11 0.99 -0.51 4.01 4.82 2eogA15 GLY 12 HA3 0.10 0.10 0.26 -0.51 4.01 3.95 2eogA15 CYS 13 H 0.39 0.27 0.01 -0.55 8.50 8.62 2eogA15 CYS 13 HA 0.17 0.04 0.42 -0.75 4.58 4.46 2eogA15 CYS 13 HB2 0.46 0.11 0.07 -0.04 2.97 3.56 2eogA15 CYS 13 HB3 0.23 -0.20 0.24 -0.04 2.97 3.21 2eogA15 SER 14 H 0.05 0.17 0.20 -0.55 8.46 8.34 2eogA15 SER 14 HA 0.02 0.19 0.67 -0.75 4.49 4.61 2eogA15 SER 14 HB2 0.02 0.08 0.13 -0.04 3.95 4.14 2eogA15 SER 14 HB3 0.00 -0.01 0.19 -0.04 3.93 4.07 2eogA15 GLU 15 H -0.02 -0.09 -0.59 -0.55 8.60 7.36 2eogA15 GLU 15 HA -0.14 0.26 0.85 -0.75 4.29 4.51 2eogA15 GLU 15 HB2 -0.66 -0.15 -0.03 -0.04 2.09 1.21 2eogA15 GLU 15 HB3 -1.29 0.08 -0.07 -0.04 1.99 0.67 2eogA15 GLU 15 HG2 -0.17 -0.03 -0.25 -0.04 2.34 1.84 2eogA15 GLU 15 HG3 -0.36 0.05 -0.01 -0.04 2.34 1.97 2eogA15 CYS 16 H 0.05 -0.21 0.06 -0.55 8.50 7.86 2eogA15 CYS 16 HA 0.10 0.29 0.93 -0.75 4.58 5.14 2eogA15 CYS 16 HB2 0.18 0.07 -0.03 -0.04 2.97 3.15 2eogA15 CYS 16 HB3 0.42 0.05 -0.08 -0.04 2.97 3.32 2eogA15 GLY 17 H 0.10 -0.17 0.20 -0.55 8.43 8.01 2eogA15 GLY 17 HA2 0.03 0.12 0.32 -0.51 4.01 3.96 2eogA15 GLY 17 HA3 0.02 0.24 0.97 -0.51 4.01 4.73 2eogA15 LYS 18 H 0.04 -0.01 0.28 -0.55 8.42 8.18 2eogA15 LYS 18 HA -0.14 0.29 0.95 -0.75 4.32 4.67 2eogA15 LYS 18 HB2 -0.18 -0.11 0.09 -0.04 1.87 1.63 2eogA15 LYS 18 HB3 -0.57 0.06 0.18 -0.04 1.79 1.41 2eogA15 LYS 18 HG2 -0.10 0.14 -0.06 -0.04 1.46 1.39 2eogA15 LYS 18 HG3 -0.02 -0.08 -0.19 -0.04 1.46 1.13 2eogA15 LYS 18 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 2eogA15 LYS 18 HD3 -0.30 -0.02 0.00 -0.04 1.68 1.32 2eogA15 LYS 18 HE2 -0.28 -0.01 0.08 -0.04 2.99 2.75 2eogA15 LYS 18 HE3 -0.09 0.03 0.02 -0.04 2.99 2.90 2eogA15 ALA 19 H -0.53 0.23 0.23 -0.55 8.40 7.79 2eogA15 ALA 19 HA -0.05 0.19 0.99 -0.75 4.34 4.71 2eogA15 ALA 19 HB3 -0.09 0.02 -0.01 -0.04 1.41 1.29 2eogA15 PHE 20 H 0.20 0.62 0.14 -0.55 8.34 8.75 2eogA15 PHE 20 HA 0.01 0.05 0.66 -0.75 4.62 4.60 2eogA15 PHE 20 HB2 0.05 0.05 0.05 -0.04 3.15 3.25 2eogA15 PHE 20 HB3 0.10 -0.08 0.01 -0.04 3.06 3.05 2eogA15 PHE 20 HD2 0.10 0.02 -0.30 -0.04 7.28 7.06 2eogA15 PHE 20 HE2 -0.05 -0.09 -0.12 -0.04 7.38 7.08 2eogA15 PHE 20 HZ -0.74 -0.03 -0.05 -0.04 7.32 6.47 2eogA15 ARG 21 H -0.02 0.18 0.12 -0.55 8.46 8.19 2eogA15 ARG 21 HA 0.09 0.15 0.45 -0.75 4.34 4.28 2eogA15 ARG 21 HB2 -0.05 0.05 0.14 -0.04 1.90 2.01 2eogA15 ARG 21 HB3 -0.17 -0.06 0.13 -0.04 1.80 1.65 2eogA15 ARG 21 HG2 -0.07 -0.01 0.00 -0.04 1.67 1.55 2eogA15 ARG 21 HG3 -0.03 -0.02 -0.16 -0.04 1.67 1.42 2eogA15 ARG 21 HD2 0.03 0.19 0.20 -0.04 3.22 3.59 2eogA15 ARG 21 HD3 -0.01 0.01 0.07 -0.04 3.22 3.24 2eogA15 SER 22 H -0.22 0.01 -0.30 -0.55 8.46 7.41 2eogA15 SER 22 HA -0.22 0.24 0.93 -0.75 4.49 4.69 2eogA15 SER 22 HB2 -0.37 0.07 -0.00 -0.04 3.95 3.60 2eogA15 SER 22 HB3 -0.13 -0.15 -0.04 -0.04 3.93 3.58 2eogA15 LYS 23 H -0.60 0.20 0.15 -0.55 8.42 7.62 2eogA15 LYS 23 HA -0.87 0.14 0.41 -0.75 4.32 3.24 2eogA15 LYS 23 HB2 -0.57 0.09 0.14 -0.04 1.87 1.49 2eogA15 LYS 23 HB3 -0.22 -0.08 0.18 -0.04 1.79 1.63 2eogA15 LYS 23 HG2 -0.11 -0.04 -0.21 -0.04 1.46 1.06 2eogA15 LYS 23 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 2eogA15 LYS 23 HD2 0.05 0.03 0.02 -0.04 1.69 1.75 2eogA15 LYS 23 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 2eogA15 LYS 23 HE2 0.04 0.03 -0.01 -0.04 2.99 3.00 2eogA15 LYS 23 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 2eogA15 SER 24 H -0.11 0.14 0.01 -0.55 8.46 7.95 2eogA15 SER 24 HA -0.06 0.07 0.32 -0.75 4.49 4.06 2eogA15 SER 24 HB2 -0.01 0.05 0.10 -0.04 3.95 4.05 2eogA15 SER 24 HB3 0.09 -0.04 0.02 -0.04 3.93 3.96 2eogA15 TYR 25 H 0.26 0.00 -0.64 -0.55 8.29 7.36 2eogA15 TYR 25 HA -0.02 0.04 0.29 -0.75 4.56 4.11 2eogA15 TYR 25 HB2 0.04 0.23 0.04 -0.04 3.06 3.33 2eogA15 TYR 25 HB3 0.26 0.05 -0.04 -0.04 2.98 3.21 2eogA15 TYR 25 HD2 0.05 -0.05 -0.02 -0.04 7.15 7.09 2eogA15 TYR 25 HE2 0.02 0.03 -0.01 -0.04 6.85 6.85 2eogA15 LEU 26 H -0.20 0.46 -0.16 -0.55 8.37 7.92 2eogA15 LEU 26 HA -2.36 0.01 0.31 -0.75 4.35 1.56 2eogA15 LEU 26 HB2 -0.35 -0.01 0.00 -0.04 1.64 1.24 2eogA15 LEU 26 HB3 -0.24 0.18 0.19 -0.04 1.64 1.73 2eogA15 LEU 26 HG -0.17 0.02 -0.37 -0.04 1.64 1.07 2eogA15 LEU 26 HD13 -0.17 -0.03 -0.16 -0.04 0.93 0.53 2eogA15 LEU 26 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.81 2eogA15 ILE 27 H -0.18 0.32 -0.10 -0.55 8.25 7.74 2eogA15 ILE 27 HA -0.08 0.01 0.33 -0.75 4.18 3.69 2eogA15 ILE 27 HB -0.08 0.07 0.14 -0.04 1.89 1.98 2eogA15 ILE 27 HG12 -0.04 0.01 -0.02 -0.04 1.49 1.40 2eogA15 ILE 27 HG13 -0.05 -0.01 -0.00 -0.04 1.21 1.11 2eogA15 ILE 27 HG23 -0.04 -0.00 -0.12 -0.04 0.93 0.73 2eogA15 ILE 27 HD13 -0.08 -0.00 -0.14 -0.04 0.88 0.61 2eogA15 ILE 28 H -0.10 0.52 -0.07 -0.55 8.25 8.05 2eogA15 ILE 28 HA -0.06 -0.01 0.30 -0.75 4.18 3.66 2eogA15 ILE 28 HB -0.09 0.16 0.06 -0.04 1.89 1.98 2eogA15 ILE 28 HG12 -0.09 -0.03 0.01 -0.04 1.49 1.34 2eogA15 ILE 28 HG13 -0.09 0.04 0.08 -0.04 1.21 1.19 2eogA15 ILE 28 HG23 -0.06 -0.01 -0.01 -0.04 0.93 0.80 2eogA15 ILE 28 HD13 -0.20 -0.04 -0.24 -0.04 0.88 0.36 2eogA15 HIS 29 H -0.05 0.37 -0.65 -0.55 8.41 7.53 2eogA15 HIS 29 HA 0.00 0.05 0.60 -0.75 4.63 4.53 2eogA15 HIS 29 HB2 0.22 -0.03 0.09 -0.04 3.26 3.50 2eogA15 HIS 29 HB3 -0.24 0.23 0.24 -0.04 3.20 3.39 2eogA15 HIS 29 HD2 0.21 -0.02 -0.11 -0.04 6.97 7.01 2eogA15 HIS 29 HE1 0.10 0.03 -0.05 -0.04 7.75 7.79 2eogA15 MET 30 H 0.01 0.60 0.20 -0.55 8.47 8.73 2eogA15 MET 30 HA 0.10 -0.08 0.33 -0.75 4.52 4.12 2eogA15 MET 30 HB2 -0.01 0.11 0.07 -0.04 2.15 2.28 2eogA15 MET 30 HB3 0.04 -0.02 0.01 -0.04 2.03 2.03 2eogA15 MET 30 HG2 -0.03 0.23 -0.16 -0.04 2.63 2.63 2eogA15 MET 30 HG3 0.01 -0.05 -0.07 -0.04 2.56 2.40 2eogA15 MET 30 HE3 0.04 0.00 -0.03 -0.04 2.10 2.07 2eogA15 ARG 31 H -0.08 0.31 -1.00 -0.55 8.46 7.14 2eogA15 ARG 31 HA -0.05 -0.03 0.26 -0.75 4.34 3.77 2eogA15 ARG 31 HB2 -0.08 0.15 0.10 -0.04 1.90 2.02 2eogA15 ARG 31 HB3 -0.06 -0.06 0.03 -0.04 1.80 1.67 2eogA15 ARG 31 HG2 -0.04 -0.10 -0.03 -0.04 1.67 1.45 2eogA15 ARG 31 HG3 -0.05 0.10 -0.05 -0.04 1.67 1.62 2eogA15 ARG 31 HD2 -0.05 0.09 0.09 -0.04 3.22 3.31 2eogA15 ARG 31 HD3 -0.04 -0.07 0.01 -0.04 3.22 3.09 2eogA15 THR 32 H -0.26 0.71 -0.16 -0.55 8.28 8.02 2eogA15 THR 32 HA -0.15 0.06 0.49 -0.75 4.39 4.04 2eogA15 THR 32 HB -0.26 -0.01 0.14 -0.04 4.32 4.14 2eogA15 THR 32 HG23 -0.84 0.06 -0.11 -0.04 1.22 0.29 2eogA15 HIS 33 H -0.19 0.31 -0.24 -0.55 8.41 7.74 2eogA15 HIS 33 HA -0.03 0.11 0.53 -0.75 4.63 4.47 2eogA15 HIS 33 HB2 -0.04 0.06 0.13 -0.04 3.26 3.38 2eogA15 HIS 33 HB3 -0.01 -0.04 0.18 -0.04 3.20 3.29 2eogA15 HIS 33 HD2 0.02 -0.05 -0.06 -0.04 6.97 6.83 2eogA15 HIS 33 HE1 0.07 0.07 -0.21 -0.04 7.75 7.64 2eogA15 THR 34 H -0.03 0.34 -0.96 -0.55 8.28 7.08 2eogA15 THR 34 HA 0.02 0.07 0.81 -0.75 4.39 4.53 2eogA15 THR 34 HB -0.00 -0.10 -0.02 -0.04 4.32 4.16 2eogA15 THR 34 HG23 0.02 -0.03 -0.34 -0.04 1.22 0.83 2eogA15 GLY 35 H 0.00 0.13 0.07 -0.55 8.43 8.09 2eogA15 GLY 35 HA2 -0.00 -0.05 0.32 -0.51 4.01 3.76 2eogA15 GLY 35 HA3 -0.01 0.15 0.95 -0.51 4.01 4.59 2eogA15 GLU 36 H -0.01 0.14 0.13 -0.55 8.60 8.31 2eogA15 GLU 36 HA -0.00 -0.00 0.46 -0.75 4.29 3.99 2eogA15 GLU 36 HB2 -0.01 0.03 0.08 -0.04 2.09 2.14 2eogA15 GLU 36 HB3 -0.01 0.08 -0.00 -0.04 1.99 2.03 2eogA15 GLU 36 HG2 -0.01 -0.04 0.07 -0.04 2.34 2.32 2eogA15 GLU 36 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 2eogA15 LYS 37 H 0.00 0.04 0.17 -0.55 8.42 8.07 2eogA15 LYS 37 HA 0.01 0.20 0.66 -0.75 4.32 4.44 2eogA15 LYS 37 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 2eogA15 LYS 37 HB3 0.01 -0.08 0.13 -0.04 1.79 1.81 2eogA15 LYS 37 HG2 0.01 -0.09 -0.00 -0.04 1.46 1.34 2eogA15 LYS 37 HG3 0.02 0.28 -0.06 -0.04 1.46 1.65 2eogA15 LYS 37 HD2 0.02 0.03 0.06 -0.04 1.69 1.76 2eogA15 LYS 37 HD3 0.01 -0.08 0.03 -0.04 1.68 1.60 2eogA15 LYS 37 HE2 0.02 0.11 0.04 -0.04 2.99 3.13 2eogA15 LYS 37 HE3 0.02 -0.05 0.04 -0.04 2.99 2.96 2eogA15 PRO 38 HA 0.01 0.04 0.39 -0.51 4.44 4.37 2eogA15 PRO 38 HB2 0.03 0.01 -0.05 -0.04 2.28 2.23 2eogA15 PRO 38 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 2eogA15 PRO 38 HG2 0.04 0.08 0.03 -0.04 2.03 2.14 2eogA15 PRO 38 HG3 0.06 0.04 0.05 -0.04 2.03 2.14 2eogA15 PRO 38 HD2 0.03 0.05 0.22 -0.04 3.68 3.93 2eogA15 PRO 38 HD3 0.03 0.26 0.19 -0.04 3.65 4.09 2eogA15 SER 39 H 0.01 0.15 0.11 -0.55 8.46 8.18 2eogA15 SER 39 HA 0.01 0.17 0.92 -0.75 4.49 4.84 2eogA15 SER 39 HB2 0.01 -0.03 0.17 -0.04 3.95 4.05 2eogA15 SER 39 HB3 0.01 -0.01 0.02 -0.04 3.93 3.90 2eogA15 GLY 40 H 0.01 0.22 -0.10 -0.55 8.43 8.01 2eogA15 GLY 40 HA2 0.01 -0.02 0.32 -0.51 4.01 3.80 2eogA15 GLY 40 HA3 0.01 0.19 0.86 -0.51 4.01 4.56 2eogA15 PRO 41 HA 0.02 0.04 0.44 -0.51 4.44 4.43 2eogA15 PRO 41 HB2 0.04 0.06 -0.00 -0.04 2.28 2.33 2eogA15 PRO 41 HB3 0.04 0.02 0.06 -0.04 2.02 2.09 2eogA15 PRO 41 HG2 0.04 0.04 -0.00 -0.04 2.03 2.06 2eogA15 PRO 41 HG3 0.04 0.04 -0.01 -0.04 2.03 2.06 2eogA15 PRO 41 HD2 0.02 -0.05 -0.61 -0.04 3.68 3.01 2eogA15 PRO 41 HD3 0.02 0.16 -0.07 -0.04 3.65 3.72 2eogA15 SER 42 H 0.02 0.26 0.21 -0.55 8.46 8.41 2eogA15 SER 42 HA 0.02 0.05 0.52 -0.75 4.49 4.32 2eogA15 SER 42 HB2 0.01 0.09 -0.36 -0.04 3.95 3.65 2eogA15 SER 42 HB3 0.01 0.00 -0.13 -0.04 3.93 3.77 2eogA15 SER 43 H 0.01 0.12 0.10 -0.55 8.46 8.15 2eogA15 SER 43 HA 0.01 0.02 0.42 -0.75 4.49 4.18 2eogA15 SER 43 HB2 0.01 -0.01 0.16 -0.04 3.95 4.07 2eogA15 SER 43 HB3 0.00 0.01 0.02 -0.04 3.93 3.92 2eogA15 GLY 44 H 0.01 0.22 0.17 -0.55 8.43 8.28 2eogA15 GLY 44 HA2 0.00 0.03 0.18 -0.51 4.01 3.71 2eogA15 GLY 44 HA3 0.01 0.17 0.35 -0.51 4.01 4.03