============================================================================= 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 4.189 6.142 -8.483 -99.200 -91.000 PHE 20 1.000 1.648 0.350 -2.945 -99.200 -91.000 TYR 25 0.840 6.682 0.390 -0.458 -99.200 -91.000 HIS 29 0.900 -0.512 -4.270 -3.024 -99.200 -91.000 HIS 33 0.900 -3.162 -7.151 -5.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eogA17 GLY 1 HA2 -0.00 -0.02 0.17 -0.51 4.01 3.65 2eogA17 GLY 1 HA3 -0.00 -0.08 0.19 -0.51 4.01 3.61 2eogA17 SER 2 H -0.00 0.11 0.07 -0.55 8.46 8.09 2eogA17 SER 2 HA -0.00 0.06 0.55 -0.75 4.49 4.34 2eogA17 SER 2 HB2 -0.00 0.01 0.20 -0.04 3.95 4.11 2eogA17 SER 2 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.95 2eogA17 SER 3 H -0.00 0.22 0.18 -0.55 8.46 8.31 2eogA17 SER 3 HA -0.00 0.19 0.71 -0.75 4.49 4.63 2eogA17 SER 3 HB2 -0.00 -0.06 0.13 -0.04 3.95 3.98 2eogA17 SER 3 HB3 -0.00 0.09 0.01 -0.04 3.93 3.99 2eogA17 GLY 4 H -0.00 0.15 -0.57 -0.55 8.43 7.46 2eogA17 GLY 4 HA2 -0.00 0.03 0.25 -0.51 4.01 3.77 2eogA17 GLY 4 HA3 -0.00 0.00 0.31 -0.51 4.01 3.81 2eogA17 SER 5 H -0.00 0.11 0.10 -0.55 8.46 8.12 2eogA17 SER 5 HA -0.00 0.19 0.92 -0.75 4.49 4.85 2eogA17 SER 5 HB2 -0.00 -0.06 0.04 -0.04 3.95 3.89 2eogA17 SER 5 HB3 -0.00 -0.01 0.22 -0.04 3.93 4.09 2eogA17 SER 6 H -0.00 0.24 -0.04 -0.55 8.46 8.11 2eogA17 SER 6 HA -0.00 0.10 0.61 -0.75 4.49 4.44 2eogA17 SER 6 HB2 -0.00 0.15 0.07 -0.04 3.95 4.13 2eogA17 SER 6 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95 2eogA17 GLY 7 H -0.01 0.14 0.03 -0.55 8.43 8.06 2eogA17 GLY 7 HA2 -0.01 0.14 0.57 -0.51 4.01 4.20 2eogA17 GLY 7 HA3 -0.01 0.09 0.30 -0.51 4.01 3.87 2eogA17 VAL 8 H -0.00 0.13 0.03 -0.55 8.24 7.85 2eogA17 VAL 8 HA 0.00 0.22 0.82 -0.75 4.13 4.41 2eogA17 VAL 8 HB 0.01 0.02 0.09 -0.04 2.12 2.20 2eogA17 VAL 8 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 2eogA17 VAL 8 HG23 0.00 -0.00 -0.02 -0.04 0.95 0.89 2eogA17 LYS 9 H 0.00 0.02 -0.08 -0.55 8.42 7.81 2eogA17 LYS 9 HA 0.06 0.19 0.87 -0.75 4.32 4.69 2eogA17 LYS 9 HB2 0.02 0.01 0.15 -0.04 1.87 2.02 2eogA17 LYS 9 HB3 0.06 0.10 0.11 -0.04 1.79 2.02 2eogA17 LYS 9 HG2 0.03 -0.02 -0.14 -0.04 1.46 1.30 2eogA17 LYS 9 HG3 0.02 -0.10 -0.21 -0.04 1.46 1.12 2eogA17 LYS 9 HD2 0.00 0.01 -0.04 -0.04 1.69 1.63 2eogA17 LYS 9 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 2eogA17 LYS 9 HE2 -0.02 -0.05 -0.09 -0.04 2.99 2.79 2eogA17 LYS 9 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.88 2eogA17 PRO 10 HA -0.15 0.09 0.35 -0.51 4.44 4.23 2eogA17 PRO 10 HB2 -0.69 -0.02 -0.03 -0.04 2.28 1.50 2eogA17 PRO 10 HB3 -0.21 0.05 0.02 -0.04 2.02 1.85 2eogA17 PRO 10 HG2 -0.31 -0.04 -0.02 -0.04 2.03 1.62 2eogA17 PRO 10 HG3 -0.09 0.05 -0.02 -0.04 2.03 1.94 2eogA17 PRO 10 HD2 0.08 0.12 0.23 -0.04 3.68 4.07 2eogA17 PRO 10 HD3 -0.02 0.19 -0.46 -0.04 3.65 3.32 2eogA17 TYR 11 H 0.08 0.14 -0.27 -0.55 8.29 7.69 2eogA17 TYR 11 HA 0.07 0.22 0.91 -0.75 4.56 5.00 2eogA17 TYR 11 HB2 0.19 0.16 0.05 -0.04 3.06 3.42 2eogA17 TYR 11 HB3 0.08 -0.06 0.03 -0.04 2.98 2.99 2eogA17 TYR 11 HD2 0.07 0.12 -0.06 -0.04 7.15 7.24 2eogA17 TYR 11 HE2 0.03 0.02 -0.06 -0.04 6.85 6.80 2eogA17 GLY 12 H 0.24 0.17 0.08 -0.55 8.43 8.37 2eogA17 GLY 12 HA2 0.34 0.02 0.58 -0.51 4.01 4.44 2eogA17 GLY 12 HA3 0.16 0.12 0.36 -0.51 4.01 4.15 2eogA17 CYS 13 H 0.35 0.41 0.12 -0.55 8.50 8.84 2eogA17 CYS 13 HA 0.15 0.08 0.67 -0.75 4.58 4.73 2eogA17 CYS 13 HB2 0.40 0.08 0.05 -0.04 2.97 3.45 2eogA17 CYS 13 HB3 0.37 -0.13 0.21 -0.04 2.97 3.38 2eogA17 SER 14 H 0.08 0.18 0.24 -0.55 8.46 8.42 2eogA17 SER 14 HA 0.06 0.18 0.48 -0.75 4.49 4.46 2eogA17 SER 14 HB2 0.04 0.06 0.07 -0.04 3.95 4.08 2eogA17 SER 14 HB3 0.03 -0.05 0.11 -0.04 3.93 3.98 2eogA17 GLU 15 H 0.02 -0.01 0.01 -0.55 8.60 8.07 2eogA17 GLU 15 HA -0.05 0.08 0.32 -0.75 4.29 3.89 2eogA17 GLU 15 HB2 -0.17 -0.14 0.09 -0.04 2.09 1.84 2eogA17 GLU 15 HB3 -0.30 0.10 -0.02 -0.04 1.99 1.72 2eogA17 GLU 15 HG2 -0.06 -0.08 0.10 -0.04 2.34 2.26 2eogA17 GLU 15 HG3 -0.20 0.05 0.04 -0.04 2.34 2.19 2eogA17 CYS 16 H 0.08 -0.13 -0.27 -0.55 8.50 7.63 2eogA17 CYS 16 HA 0.04 0.23 0.83 -0.75 4.58 4.93 2eogA17 CYS 16 HB2 0.14 0.05 -0.03 -0.04 2.97 3.09 2eogA17 CYS 16 HB3 0.15 -0.01 -0.03 -0.04 2.97 3.04 2eogA17 GLY 17 H 0.15 -0.17 -0.09 -0.55 8.43 7.77 2eogA17 GLY 17 HA2 0.07 0.15 0.38 -0.51 4.01 4.10 2eogA17 GLY 17 HA3 0.05 0.20 0.96 -0.51 4.01 4.71 2eogA17 LYS 18 H 0.15 0.26 0.33 -0.55 8.42 8.61 2eogA17 LYS 18 HA -0.07 0.27 0.95 -0.75 4.32 4.72 2eogA17 LYS 18 HB2 0.14 -0.13 0.06 -0.04 1.87 1.91 2eogA17 LYS 18 HB3 -0.41 0.06 0.13 -0.04 1.79 1.53 2eogA17 LYS 18 HG2 0.04 -0.03 -0.51 -0.04 1.46 0.92 2eogA17 LYS 18 HG3 -0.21 -0.01 -0.07 -0.04 1.46 1.14 2eogA17 LYS 18 HD2 -0.11 0.01 -0.04 -0.04 1.69 1.51 2eogA17 LYS 18 HD3 -0.28 -0.01 0.04 -0.04 1.68 1.39 2eogA17 LYS 18 HE2 -0.08 -0.03 0.01 -0.04 2.99 2.85 2eogA17 LYS 18 HE3 -0.08 0.12 0.12 -0.04 2.99 3.10 2eogA17 ALA 19 H -0.36 0.22 0.20 -0.55 8.40 7.92 2eogA17 ALA 19 HA 0.15 0.22 0.99 -0.75 4.34 4.95 2eogA17 ALA 19 HB3 -0.03 0.04 0.00 -0.04 1.41 1.37 2eogA17 PHE 20 H 0.29 0.48 0.01 -0.55 8.34 8.57 2eogA17 PHE 20 HA 0.21 0.11 0.61 -0.75 4.62 4.81 2eogA17 PHE 20 HB2 0.13 -0.04 -0.07 -0.04 3.15 3.13 2eogA17 PHE 20 HB3 0.25 -0.00 -0.05 -0.04 3.06 3.22 2eogA17 PHE 20 HD2 -0.13 -0.07 -0.44 -0.04 7.28 6.61 2eogA17 PHE 20 HE2 -0.23 -0.06 -0.15 -0.04 7.38 6.90 2eogA17 PHE 20 HZ -0.85 0.01 -0.04 -0.04 7.32 6.40 2eogA17 ARG 21 H 0.19 0.21 0.07 -0.55 8.46 8.37 2eogA17 ARG 21 HA 0.20 0.21 0.68 -0.75 4.34 4.67 2eogA17 ARG 21 HB2 0.05 -0.00 0.12 -0.04 1.90 2.03 2eogA17 ARG 21 HB3 0.02 -0.02 0.17 -0.04 1.80 1.93 2eogA17 ARG 21 HG2 0.05 -0.06 0.25 -0.04 1.67 1.87 2eogA17 ARG 21 HG3 0.06 0.27 0.24 -0.04 1.67 2.20 2eogA17 ARG 21 HD2 0.02 0.02 0.10 -0.04 3.22 3.31 2eogA17 ARG 21 HD3 0.01 -0.02 0.06 -0.04 3.22 3.23 2eogA17 SER 22 H 0.32 0.24 -0.98 -0.55 8.46 7.49 2eogA17 SER 22 HA 0.15 0.10 0.45 -0.75 4.49 4.43 2eogA17 SER 22 HB2 0.03 0.30 0.03 -0.04 3.95 4.27 2eogA17 SER 22 HB3 0.08 -0.07 -0.14 -0.04 3.93 3.75 2eogA17 LYS 23 H -0.21 0.23 0.09 -0.55 8.42 7.98 2eogA17 LYS 23 HA -1.49 0.11 0.35 -0.75 4.32 2.54 2eogA17 LYS 23 HB2 -0.15 0.06 0.16 -0.04 1.87 1.91 2eogA17 LYS 23 HB3 -0.16 -0.06 0.13 -0.04 1.79 1.66 2eogA17 LYS 23 HG2 -0.30 0.02 0.04 -0.04 1.46 1.18 2eogA17 LYS 23 HG3 0.02 0.06 0.02 -0.04 1.46 1.53 2eogA17 LYS 23 HD2 -0.09 -0.00 -0.11 -0.04 1.69 1.45 2eogA17 LYS 23 HD3 -0.19 -0.07 -0.20 -0.04 1.68 1.18 2eogA17 LYS 23 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 2eogA17 LYS 23 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 2eogA17 SER 24 H -0.11 0.14 -0.04 -0.55 8.46 7.89 2eogA17 SER 24 HA -0.08 0.08 0.34 -0.75 4.49 4.08 2eogA17 SER 24 HB2 0.01 -0.06 0.06 -0.04 3.95 3.92 2eogA17 SER 24 HB3 -0.00 0.08 -0.02 -0.04 3.93 3.95 2eogA17 TYR 25 H 0.10 0.05 -0.30 -0.55 8.29 7.58 2eogA17 TYR 25 HA 0.01 0.05 0.28 -0.75 4.56 4.14 2eogA17 TYR 25 HB2 0.05 -0.05 0.01 -0.04 3.06 3.03 2eogA17 TYR 25 HB3 0.15 0.07 -0.03 -0.04 2.98 3.13 2eogA17 TYR 25 HD2 0.18 -0.07 0.01 -0.04 7.15 7.23 2eogA17 TYR 25 HE2 0.01 0.03 0.01 -0.04 6.85 6.86 2eogA17 LEU 26 H -0.18 0.46 -0.45 -0.55 8.37 7.66 2eogA17 LEU 26 HA -1.61 0.00 0.39 -0.75 4.35 2.38 2eogA17 LEU 26 HB2 -0.40 -0.04 0.04 -0.04 1.64 1.20 2eogA17 LEU 26 HB3 -0.36 0.24 0.21 -0.04 1.64 1.69 2eogA17 LEU 26 HG -0.30 -0.04 -0.25 -0.04 1.64 1.01 2eogA17 LEU 26 HD13 -0.53 -0.02 -0.16 -0.04 0.93 0.18 2eogA17 LEU 26 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.78 2eogA17 ILE 27 H -0.22 0.45 0.10 -0.55 8.25 8.03 2eogA17 ILE 27 HA -0.14 -0.02 0.36 -0.75 4.18 3.63 2eogA17 ILE 27 HB -0.09 0.11 0.13 -0.04 1.89 2.00 2eogA17 ILE 27 HG12 -0.08 0.00 0.03 -0.04 1.49 1.40 2eogA17 ILE 27 HG13 -0.14 0.04 0.07 -0.04 1.21 1.14 2eogA17 ILE 27 HG23 -0.06 -0.01 -0.05 -0.04 0.93 0.77 2eogA17 ILE 27 HD13 -0.07 -0.03 -0.07 -0.04 0.88 0.66 2eogA17 ILE 28 H -0.15 0.45 -0.53 -0.55 8.25 7.47 2eogA17 ILE 28 HA -0.08 0.04 0.40 -0.75 4.18 3.79 2eogA17 ILE 28 HB -0.15 0.27 0.11 -0.04 1.89 2.09 2eogA17 ILE 28 HG12 -0.01 -0.01 -0.03 -0.04 1.49 1.40 2eogA17 ILE 28 HG13 -0.03 0.04 -0.10 -0.04 1.21 1.08 2eogA17 ILE 28 HG23 -0.05 -0.01 -0.00 -0.04 0.93 0.82 2eogA17 ILE 28 HD13 0.09 -0.02 -0.06 -0.04 0.88 0.86 2eogA17 HIS 29 H -0.21 0.53 -0.06 -0.55 8.41 8.12 2eogA17 HIS 29 HA -0.16 0.13 0.73 -0.75 4.63 4.57 2eogA17 HIS 29 HB2 0.03 0.01 0.08 -0.04 3.26 3.35 2eogA17 HIS 29 HB3 -0.50 0.06 0.16 -0.04 3.20 2.88 2eogA17 HIS 29 HD2 0.09 -0.06 -0.14 -0.04 6.97 6.82 2eogA17 HIS 29 HE1 -0.01 0.04 -0.02 -0.04 7.75 7.72 2eogA17 MET 30 H -0.19 0.59 0.00 -0.55 8.47 8.32 2eogA17 MET 30 HA -0.07 0.05 0.62 -0.75 4.52 4.36 2eogA17 MET 30 HB2 -0.11 0.02 0.01 -0.04 2.15 2.03 2eogA17 MET 30 HB3 -0.04 -0.00 0.04 -0.04 2.03 1.98 2eogA17 MET 30 HG2 -0.14 0.03 -0.11 -0.04 2.63 2.37 2eogA17 MET 30 HG3 -0.09 -0.03 -0.11 -0.04 2.56 2.29 2eogA17 MET 30 HE3 0.01 0.01 0.04 -0.04 2.10 2.12 2eogA17 ARG 31 H -0.13 0.43 -0.17 -0.55 8.46 8.03 2eogA17 ARG 31 HA -0.05 0.11 0.61 -0.75 4.34 4.26 2eogA17 ARG 31 HB2 -0.05 -0.03 0.07 -0.04 1.90 1.84 2eogA17 ARG 31 HB3 -0.06 0.00 0.12 -0.04 1.80 1.82 2eogA17 ARG 31 HG2 -0.06 -0.13 0.03 -0.04 1.67 1.47 2eogA17 ARG 31 HG3 -0.10 0.04 0.09 -0.04 1.67 1.66 2eogA17 ARG 31 HD2 -0.06 0.03 -0.06 -0.04 3.22 3.09 2eogA17 ARG 31 HD3 -0.06 0.03 -0.57 -0.04 3.22 2.58 2eogA17 THR 32 H -0.17 0.13 -0.34 -0.55 8.28 7.36 2eogA17 THR 32 HA -0.08 0.08 0.38 -0.75 4.39 4.02 2eogA17 THR 32 HB -0.12 0.08 0.12 -0.04 4.32 4.36 2eogA17 THR 32 HG23 -0.39 -0.00 -0.02 -0.04 1.22 0.77 2eogA17 HIS 33 H -0.20 0.10 -0.48 -0.55 8.41 7.29 2eogA17 HIS 33 HA -0.10 0.02 0.36 -0.75 4.63 4.16 2eogA17 HIS 33 HB2 -0.15 0.12 0.13 -0.04 3.26 3.33 2eogA17 HIS 33 HB3 -0.08 -0.04 -0.03 -0.04 3.20 3.00 2eogA17 HIS 33 HD2 -0.23 -0.08 0.04 -0.04 6.97 6.66 2eogA17 HIS 33 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 2eogA17 THR 34 H 0.03 0.29 -0.13 -0.55 8.28 7.92 2eogA17 THR 34 HA 0.01 0.14 0.90 -0.75 4.39 4.68 2eogA17 THR 34 HB -0.00 -0.00 -0.07 -0.04 4.32 4.21 2eogA17 THR 34 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 2eogA17 GLY 35 H -0.01 -0.01 0.14 -0.55 8.43 8.01 2eogA17 GLY 35 HA2 -0.01 0.05 0.33 -0.51 4.01 3.86 2eogA17 GLY 35 HA3 -0.02 0.20 0.44 -0.51 4.01 4.13 2eogA17 GLU 36 H -0.01 0.05 0.16 -0.55 8.60 8.26 2eogA17 GLU 36 HA -0.01 0.03 0.34 -0.75 4.29 3.90 2eogA17 GLU 36 HB2 -0.01 0.02 0.17 -0.04 2.09 2.23 2eogA17 GLU 36 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.94 2eogA17 GLU 36 HG2 -0.01 -0.07 -0.69 -0.04 2.34 1.53 2eogA17 GLU 36 HG3 -0.01 0.10 -0.06 -0.04 2.34 2.33 2eogA17 LYS 37 H -0.01 -0.16 -0.67 -0.55 8.42 7.03 2eogA17 LYS 37 HA -0.01 0.13 0.38 -0.75 4.32 4.07 2eogA17 LYS 37 HB2 -0.01 0.04 -0.01 -0.04 1.87 1.85 2eogA17 LYS 37 HB3 -0.01 0.03 -0.03 -0.04 1.79 1.73 2eogA17 LYS 37 HG2 -0.00 -0.08 -0.05 -0.04 1.46 1.28 2eogA17 LYS 37 HG3 -0.00 -0.05 -0.31 -0.04 1.46 1.05 2eogA17 LYS 37 HD2 -0.01 0.07 -0.06 -0.04 1.69 1.64 2eogA17 LYS 37 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 2eogA17 LYS 37 HE2 -0.00 -0.08 -0.15 -0.04 2.99 2.71 2eogA17 LYS 37 HE3 -0.00 0.12 -0.23 -0.04 2.99 2.83 2eogA17 PRO 38 HA -0.00 0.06 0.47 -0.51 4.44 4.45 2eogA17 PRO 38 HB2 -0.00 -0.01 0.02 -0.04 2.28 2.25 2eogA17 PRO 38 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 2eogA17 PRO 38 HG2 -0.00 -0.01 0.15 -0.04 2.03 2.12 2eogA17 PRO 38 HG3 -0.00 0.03 0.10 -0.04 2.03 2.11 2eogA17 PRO 38 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 2eogA17 PRO 38 HD3 -0.01 0.19 0.22 -0.04 3.65 4.01 2eogA17 SER 39 H -0.00 0.20 0.24 -0.55 8.46 8.35 2eogA17 SER 39 HA -0.00 0.10 0.85 -0.75 4.49 4.68 2eogA17 SER 39 HB2 -0.00 -0.02 0.02 -0.04 3.95 3.92 2eogA17 SER 39 HB3 -0.00 0.07 -0.00 -0.04 3.93 3.95 2eogA17 GLY 40 H -0.00 0.07 0.06 -0.55 8.43 8.02 2eogA17 GLY 40 HA2 -0.00 0.03 0.37 -0.51 4.01 3.90 2eogA17 GLY 40 HA3 -0.00 0.17 0.61 -0.51 4.01 4.28 2eogA17 PRO 41 HA -0.00 0.10 0.38 -0.51 4.44 4.42 2eogA17 PRO 41 HB2 -0.00 0.02 0.03 -0.04 2.28 2.29 2eogA17 PRO 41 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 2eogA17 PRO 41 HG2 -0.00 0.07 -0.08 -0.04 2.03 1.97 2eogA17 PRO 41 HG3 -0.00 0.04 -0.03 -0.04 2.03 2.00 2eogA17 PRO 41 HD2 -0.00 0.09 -0.21 -0.04 3.68 3.52 2eogA17 PRO 41 HD3 -0.00 0.14 -0.04 -0.04 3.65 3.71 2eogA17 SER 42 H -0.00 -0.19 -0.83 -0.55 8.46 6.89 2eogA17 SER 42 HA -0.00 -0.03 0.31 -0.75 4.49 4.01 2eogA17 SER 42 HB2 0.00 -0.15 0.05 -0.04 3.95 3.81 2eogA17 SER 42 HB3 0.00 0.05 -0.06 -0.04 3.93 3.87 2eogA17 SER 43 H 0.00 0.02 0.18 -0.55 8.46 8.12 2eogA17 SER 43 HA 0.00 0.13 0.67 -0.75 4.49 4.54 2eogA17 SER 43 HB2 0.00 -0.03 0.11 -0.04 3.95 3.98 2eogA17 SER 43 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 2eogA17 GLY 44 H 0.00 0.07 0.08 -0.55 8.43 8.04 2eogA17 GLY 44 HA2 0.00 0.20 0.44 -0.51 4.01 4.14 2eogA17 GLY 44 HA3 0.00 0.04 0.19 -0.51 4.01 3.73