============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 18 0.900 -11.975 -0.709 13.548 -99.200 -91.000 HIS 22 0.900 -8.854 -15.409 12.584 -99.200 -91.000 TYR 29 0.840 -9.061 -4.507 6.065 -99.200 -91.000 PHE 30 1.000 -8.962 5.730 8.259 -99.200 -91.000 HIS 34 0.900 -12.661 -0.418 4.284 -99.200 -91.000 HIS 38 0.900 -10.757 -8.569 6.578 -99.200 -91.000 HIS 42 0.900 -11.638 -13.140 7.873 -99.200 -91.000 PHE 48 1.000 -7.767 -17.559 0.058 -99.200 -91.000 TRP 52 1.040 -14.568 -5.860 -10.234 -99.200 -91.000 TRP6 52 1.020 -12.554 -4.752 -10.766 -99.200 -91.000 PHE 59 1.000 -13.121 -16.838 -7.441 -99.200 -91.000 HIS 68 0.900 -12.126 -13.643 -10.125 -99.200 -91.000 HIS 72 0.900 -12.425 -9.567 -11.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epaA9 GLY 1 HA2 -0.00 -0.09 0.23 -0.51 4.01 3.64 2epaA9 GLY 1 HA3 -0.00 -0.04 0.15 -0.51 4.01 3.61 2epaA9 SER 2 H -0.00 0.19 0.12 -0.55 8.46 8.22 2epaA9 SER 2 HA -0.00 0.13 0.74 -0.75 4.49 4.60 2epaA9 SER 2 HB2 -0.00 -0.04 -0.02 -0.04 3.95 3.86 2epaA9 SER 2 HB3 -0.00 -0.01 -0.03 -0.04 3.93 3.85 2epaA9 SER 3 H -0.00 0.29 0.19 -0.55 8.46 8.39 2epaA9 SER 3 HA -0.00 0.13 0.61 -0.75 4.49 4.48 2epaA9 SER 3 HB2 -0.00 -0.05 0.07 -0.04 3.95 3.93 2epaA9 SER 3 HB3 -0.00 0.08 -0.23 -0.04 3.93 3.74 2epaA9 GLY 4 H -0.00 0.14 0.01 -0.55 8.43 8.04 2epaA9 GLY 4 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.83 2epaA9 GLY 4 HA3 -0.00 0.15 0.58 -0.51 4.01 4.24 2epaA9 SER 5 H -0.00 0.18 0.05 -0.55 8.46 8.14 2epaA9 SER 5 HA -0.00 0.17 0.78 -0.75 4.49 4.68 2epaA9 SER 5 HB2 -0.00 -0.03 0.13 -0.04 3.95 4.01 2epaA9 SER 5 HB3 -0.00 0.04 0.04 -0.04 3.93 3.97 2epaA9 SER 6 H -0.00 0.29 0.13 -0.55 8.46 8.33 2epaA9 SER 6 HA -0.00 0.15 0.75 -0.75 4.49 4.64 2epaA9 SER 6 HB2 -0.00 -0.03 -0.21 -0.04 3.95 3.67 2epaA9 SER 6 HB3 -0.00 0.03 -0.04 -0.04 3.93 3.88 2epaA9 GLY 7 H -0.00 0.11 -0.00 -0.55 8.43 7.99 2epaA9 GLY 7 HA2 -0.00 0.09 0.45 -0.51 4.01 4.03 2epaA9 GLY 7 HA3 -0.00 0.04 0.40 -0.51 4.01 3.94 2epaA9 PRO 8 HA -0.01 0.05 0.42 -0.51 4.44 4.40 2epaA9 PRO 8 HB2 -0.00 0.11 0.12 -0.04 2.28 2.46 2epaA9 PRO 8 HB3 -0.00 -0.02 0.13 -0.04 2.02 2.08 2epaA9 PRO 8 HG2 -0.00 0.13 -0.05 -0.04 2.03 2.06 2epaA9 PRO 8 HG3 -0.00 0.02 0.04 -0.04 2.03 2.04 2epaA9 PRO 8 HD2 -0.00 0.14 0.09 -0.04 3.68 3.87 2epaA9 PRO 8 HD3 -0.00 0.03 0.09 -0.04 3.65 3.72 2epaA9 GLN 9 H -0.01 0.05 0.12 -0.55 8.47 8.09 2epaA9 GLN 9 HA -0.01 0.14 0.57 -0.75 4.36 4.31 2epaA9 GLN 9 HB2 -0.01 -0.02 0.01 -0.04 2.15 2.09 2epaA9 GLN 9 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 2epaA9 GLN 9 HG2 -0.01 0.04 0.02 -0.04 2.40 2.41 2epaA9 GLN 9 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.31 2epaA9 GLN 9 HE21 -0.01 -0.04 0.00 -0.04 6.97 6.88 2epaA9 GLN 9 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 2epaA9 ILE 10 H -0.00 0.11 0.14 -0.55 8.25 7.94 2epaA9 ILE 10 HA -0.00 0.12 0.46 -0.75 4.18 4.00 2epaA9 ILE 10 HB -0.00 -0.06 0.17 -0.04 1.89 1.95 2epaA9 ILE 10 HG12 -0.00 0.03 0.02 -0.04 1.49 1.50 2epaA9 ILE 10 HG13 -0.00 -0.01 0.09 -0.04 1.21 1.24 2epaA9 ILE 10 HG23 -0.00 -0.00 -0.08 -0.04 0.93 0.81 2epaA9 ILE 10 HD13 -0.00 0.00 0.02 -0.04 0.88 0.86 2epaA9 ASP 11 H -0.00 0.15 0.09 -0.55 8.40 8.08 2epaA9 ASP 11 HA -0.00 0.17 0.58 -0.75 4.63 4.63 2epaA9 ASP 11 HB2 0.00 -0.04 0.13 -0.04 2.71 2.76 2epaA9 ASP 11 HB3 -0.00 0.08 -0.16 -0.04 2.70 2.58 2epaA9 SER 12 H -0.00 0.12 0.13 -0.55 8.46 8.16 2epaA9 SER 12 HA -0.01 0.11 0.59 -0.75 4.49 4.42 2epaA9 SER 12 HB2 -0.01 0.01 0.03 -0.04 3.95 3.94 2epaA9 SER 12 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 2epaA9 SER 13 H -0.02 0.27 0.23 -0.55 8.46 8.39 2epaA9 SER 13 HA 0.00 0.04 0.51 -0.75 4.49 4.29 2epaA9 SER 13 HB2 -0.00 -0.09 0.09 -0.04 3.95 3.90 2epaA9 SER 13 HB3 -0.00 0.12 -0.27 -0.04 3.93 3.74 2epaA9 ARG 14 H 0.02 0.11 0.12 -0.55 8.46 8.15 2epaA9 ARG 14 HA -0.03 0.09 0.38 -0.75 4.34 4.03 2epaA9 ARG 14 HB2 0.06 0.11 0.11 -0.04 1.90 2.15 2epaA9 ARG 14 HB3 0.14 -0.28 0.18 -0.04 1.80 1.81 2epaA9 ARG 14 HG2 0.16 -0.05 0.12 -0.04 1.67 1.86 2epaA9 ARG 14 HG3 0.12 0.04 0.11 -0.04 1.67 1.90 2epaA9 ARG 14 HD2 0.06 0.03 0.12 -0.04 3.22 3.39 2epaA9 ARG 14 HD3 0.09 0.06 0.06 -0.04 3.22 3.39 2epaA9 ILE 15 H -0.12 0.03 0.17 -0.55 8.25 7.78 2epaA9 ILE 15 HA -0.09 0.21 0.41 -0.75 4.18 3.95 2epaA9 ILE 15 HB -0.01 -0.18 0.11 -0.04 1.89 1.76 2epaA9 ILE 15 HG12 -0.34 0.11 0.06 -0.04 1.49 1.27 2epaA9 ILE 15 HG13 -0.75 -0.09 0.12 -0.04 1.21 0.45 2epaA9 ILE 15 HG23 -0.01 0.04 -0.03 -0.04 0.93 0.88 2epaA9 ILE 15 HD13 -1.11 0.01 0.04 -0.04 0.88 -0.22 2epaA9 ARG 16 H 0.10 -0.16 -0.45 -0.55 8.46 7.40 2epaA9 ARG 16 HA 0.06 -0.11 -0.22 -0.75 4.34 3.31 2epaA9 ARG 16 HB2 -0.01 0.01 -0.04 -0.04 1.90 1.82 2epaA9 ARG 16 HB3 -0.00 -0.03 -0.28 -0.04 1.80 1.45 2epaA9 ARG 16 HG2 -0.00 0.06 -0.68 -0.04 1.67 1.01 2epaA9 ARG 16 HG3 0.01 0.12 0.08 -0.04 1.67 1.84 2epaA9 ARG 16 HD2 -0.01 -0.05 -0.11 -0.04 3.22 3.01 2epaA9 ARG 16 HD3 -0.00 0.00 -0.07 -0.04 3.22 3.10 2epaA9 SER 17 H 0.18 -0.12 -0.38 -0.55 8.46 7.59 2epaA9 SER 17 HA 0.09 0.21 0.54 -0.75 4.49 4.57 2epaA9 SER 17 HB2 0.26 -0.08 0.19 -0.04 3.95 4.27 2epaA9 SER 17 HB3 0.22 0.01 0.02 -0.04 3.93 4.15 2epaA9 HIS 18 H 0.32 0.19 0.15 -0.55 8.41 8.52 2epaA9 HIS 18 HA 0.07 0.05 0.40 -0.75 4.63 4.39 2epaA9 HIS 18 HB2 0.12 0.02 -0.02 -0.04 3.26 3.34 2epaA9 HIS 18 HB3 0.12 -0.01 -0.07 -0.04 3.20 3.19 2epaA9 HIS 18 HD2 0.06 -0.03 0.01 -0.04 6.97 6.97 2epaA9 HIS 18 HE1 0.02 0.04 0.06 -0.04 7.75 7.82 2epaA9 ILE 19 H 0.03 0.19 0.29 -0.55 8.25 8.21 2epaA9 ILE 19 HA 0.05 0.11 0.75 -0.75 4.18 4.35 2epaA9 ILE 19 HB 0.03 -0.04 0.12 -0.04 1.89 1.97 2epaA9 ILE 19 HG12 0.03 0.16 0.25 -0.04 1.49 1.89 2epaA9 ILE 19 HG13 0.02 -0.05 0.08 -0.04 1.21 1.22 2epaA9 ILE 19 HG23 0.03 0.02 0.03 -0.04 0.93 0.97 2epaA9 ILE 19 HD13 0.03 0.06 -0.06 -0.04 0.88 0.87 2epaA9 CYS 20 H 0.08 0.61 0.20 -0.55 8.50 8.84 2epaA9 CYS 20 HA 0.21 0.07 0.25 -0.75 4.58 4.35 2epaA9 CYS 20 HB2 0.21 0.01 -0.03 -0.04 2.97 3.12 2epaA9 CYS 20 HB3 0.18 -0.12 0.10 -0.04 2.97 3.08 2epaA9 SER 21 H 0.08 0.05 -0.51 -0.55 8.46 7.53 2epaA9 SER 21 HA 0.06 0.01 0.21 -0.75 4.49 4.01 2epaA9 SER 21 HB2 0.05 0.09 -0.18 -0.04 3.95 3.87 2epaA9 SER 21 HB3 0.08 0.14 0.11 -0.04 3.93 4.22 2epaA9 HIS 22 H 0.15 -0.02 -0.31 -0.55 8.41 7.69 2epaA9 HIS 22 HA -0.01 0.32 0.94 -0.75 4.63 5.13 2epaA9 HIS 22 HB2 0.02 0.21 -0.15 -0.04 3.26 3.30 2epaA9 HIS 22 HB3 0.00 -0.29 0.00 -0.04 3.20 2.87 2epaA9 HIS 22 HD2 -0.18 -0.07 -0.05 -0.04 6.97 6.62 2epaA9 HIS 22 HE1 -0.07 0.03 0.03 -0.04 7.75 7.69 2epaA9 PRO 23 HA -0.06 0.14 0.40 -0.51 4.44 4.41 2epaA9 PRO 23 HB2 -0.12 0.07 -0.02 -0.04 2.28 2.17 2epaA9 PRO 23 HB3 -0.10 0.06 0.07 -0.04 2.02 2.01 2epaA9 PRO 23 HG2 -0.41 -0.07 0.15 -0.04 2.03 1.66 2epaA9 PRO 23 HG3 -0.23 0.10 0.09 -0.04 2.03 1.96 2epaA9 PRO 23 HD2 -1.24 0.11 0.25 -0.04 3.68 2.77 2epaA9 PRO 23 HD3 -0.23 0.25 0.17 -0.04 3.65 3.80 2epaA9 GLY 24 H -0.34 0.14 0.01 -0.55 8.43 7.69 2epaA9 GLY 24 HA2 -0.02 0.10 0.36 -0.51 4.01 3.94 2epaA9 GLY 24 HA3 -0.03 0.03 0.26 -0.51 4.01 3.77 2epaA9 CYS 25 H 0.11 -0.11 -0.62 -0.55 8.50 7.33 2epaA9 CYS 25 HA 0.13 0.22 0.73 -0.75 4.58 4.91 2epaA9 CYS 25 HB2 0.19 0.05 -0.03 -0.04 2.97 3.14 2epaA9 CYS 25 HB3 0.26 -0.16 0.08 -0.04 2.97 3.11 2epaA9 GLY 26 H 0.13 0.16 0.08 -0.55 8.43 8.25 2epaA9 GLY 26 HA2 0.05 -0.04 0.38 -0.51 4.01 3.89 2epaA9 GLY 26 HA3 0.04 0.10 0.40 -0.51 4.01 4.03 2epaA9 LYS 27 H 0.11 -0.09 -0.26 -0.55 8.42 7.63 2epaA9 LYS 27 HA -0.07 0.25 0.69 -0.75 4.32 4.44 2epaA9 LYS 27 HB2 0.04 -0.06 -0.03 -0.04 1.87 1.78 2epaA9 LYS 27 HB3 -0.40 -0.05 0.05 -0.04 1.79 1.36 2epaA9 LYS 27 HG2 -0.04 0.04 -0.01 -0.04 1.46 1.41 2epaA9 LYS 27 HG3 0.08 0.11 -0.14 -0.04 1.46 1.48 2epaA9 LYS 27 HD2 0.12 0.03 -0.02 -0.04 1.69 1.79 2epaA9 LYS 27 HD3 0.18 -0.01 -0.03 -0.04 1.68 1.78 2epaA9 LYS 27 HE2 -0.43 -0.04 -0.01 -0.04 2.99 2.47 2epaA9 LYS 27 HE3 -0.13 0.02 0.03 -0.04 2.99 2.86 2epaA9 THR 28 H -0.42 0.26 0.16 -0.55 8.28 7.73 2epaA9 THR 28 HA -0.09 0.17 0.67 -0.75 4.39 4.38 2epaA9 THR 28 HB -0.09 -0.06 -0.13 -0.04 4.32 4.00 2epaA9 THR 28 HG23 0.03 0.02 -0.61 -0.04 1.22 0.62 2epaA9 TYR 29 H 0.12 0.83 0.11 -0.55 8.29 8.80 2epaA9 TYR 29 HA 0.07 0.15 0.82 -0.75 4.56 4.84 2epaA9 TYR 29 HB2 0.05 0.04 -0.09 -0.04 3.06 3.02 2epaA9 TYR 29 HB3 0.09 -0.14 0.02 -0.04 2.98 2.91 2epaA9 TYR 29 HD2 0.01 -0.03 -0.10 -0.04 7.15 6.99 2epaA9 TYR 29 HE2 -0.91 0.04 -0.09 -0.04 6.85 5.84 2epaA9 PHE 30 H 0.25 0.18 0.17 -0.55 8.34 8.39 2epaA9 PHE 30 HA 0.03 0.01 0.71 -0.75 4.62 4.61 2epaA9 PHE 30 HB2 -0.00 -0.21 0.21 -0.04 3.15 3.10 2epaA9 PHE 30 HB3 -0.02 0.05 0.25 -0.04 3.06 3.31 2epaA9 PHE 30 HD2 -0.04 0.01 0.08 -0.04 7.28 7.28 2epaA9 PHE 30 HE2 -0.04 0.06 0.01 -0.04 7.38 7.37 2epaA9 PHE 30 HZ -0.04 0.07 0.00 -0.04 7.32 7.31 2epaA9 LYS 31 H -0.40 0.06 0.11 -0.55 8.42 7.64 2epaA9 LYS 31 HA -0.96 0.12 0.48 -0.75 4.32 3.19 2epaA9 LYS 31 HB2 -1.05 0.02 0.23 -0.04 1.87 1.03 2epaA9 LYS 31 HB3 -0.54 -0.18 0.14 -0.04 1.79 1.16 2epaA9 LYS 31 HG2 -0.51 0.07 0.08 -0.04 1.46 1.06 2epaA9 LYS 31 HG3 -0.87 0.01 0.10 -0.04 1.46 0.65 2epaA9 LYS 31 HD2 -1.22 -0.01 0.08 -0.04 1.69 0.50 2epaA9 LYS 31 HD3 -0.34 0.09 0.05 -0.04 1.68 1.45 2epaA9 LYS 31 HE2 -0.24 -0.00 0.08 -0.04 2.99 2.78 2epaA9 LYS 31 HE3 -0.64 -0.09 0.11 -0.04 2.99 2.33 2epaA9 SER 32 H -0.47 0.26 0.33 -0.55 8.46 8.03 2epaA9 SER 32 HA -2.06 0.08 0.29 -0.75 4.49 2.05 2epaA9 SER 32 HB2 -0.10 0.07 0.16 -0.04 3.95 4.04 2epaA9 SER 32 HB3 -0.20 -0.05 0.15 -0.04 3.93 3.79 2epaA9 SER 33 H -0.27 -0.03 -0.53 -0.55 8.46 7.09 2epaA9 SER 33 HA -0.06 0.13 0.43 -0.75 4.49 4.24 2epaA9 SER 33 HB2 -0.10 -0.08 0.06 -0.04 3.95 3.78 2epaA9 SER 33 HB3 -0.04 0.07 -0.02 -0.04 3.93 3.89 2epaA9 HIS 34 H -0.09 0.02 -0.07 -0.55 8.41 7.73 2epaA9 HIS 34 HA -0.19 0.04 0.31 -0.75 4.63 4.04 2epaA9 HIS 34 HB2 -0.21 0.15 0.14 -0.04 3.26 3.31 2epaA9 HIS 34 HB3 -0.48 0.04 -0.06 -0.04 3.20 2.66 2epaA9 HIS 34 HD2 -0.15 -0.02 0.04 -0.04 6.97 6.80 2epaA9 HIS 34 HE1 -0.03 0.05 0.04 -0.04 7.75 7.77 2epaA9 LEU 35 H 0.00 0.25 -0.33 -0.55 8.37 7.74 2epaA9 LEU 35 HA 0.14 0.00 0.21 -0.75 4.35 3.94 2epaA9 LEU 35 HB2 0.33 -0.04 -0.06 -0.04 1.64 1.83 2epaA9 LEU 35 HB3 0.32 0.13 -0.00 -0.04 1.64 2.05 2epaA9 LEU 35 HG 0.20 0.01 -0.25 -0.04 1.64 1.55 2epaA9 LEU 35 HD13 0.28 0.02 -0.35 -0.04 0.93 0.83 2epaA9 LEU 35 HD23 0.16 0.00 -0.13 -0.04 0.89 0.88 2epaA9 LYS 36 H 0.05 0.37 -0.24 -0.55 8.42 8.05 2epaA9 LYS 36 HA 0.04 0.01 0.41 -0.75 4.32 4.03 2epaA9 LYS 36 HB2 0.00 0.20 0.21 -0.04 1.87 2.24 2epaA9 LYS 36 HB3 0.00 -0.03 0.02 -0.04 1.79 1.74 2epaA9 LYS 36 HG2 0.04 -0.01 0.06 -0.04 1.46 1.51 2epaA9 LYS 36 HG3 0.07 0.06 0.11 -0.04 1.46 1.65 2epaA9 LYS 36 HD2 0.04 -0.01 0.01 -0.04 1.69 1.68 2epaA9 LYS 36 HD3 0.01 -0.03 0.04 -0.04 1.68 1.65 2epaA9 LYS 36 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 2epaA9 LYS 36 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 2epaA9 ALA 37 H -0.04 0.41 -0.02 -0.55 8.40 8.19 2epaA9 ALA 37 HA -0.06 0.03 0.45 -0.75 4.34 4.00 2epaA9 ALA 37 HB3 -0.12 -0.02 0.05 -0.04 1.41 1.28 2epaA9 HIS 38 H -0.05 0.63 -0.28 -0.55 8.41 8.16 2epaA9 HIS 38 HA -0.22 0.10 0.54 -0.75 4.63 4.30 2epaA9 HIS 38 HB2 -0.51 -0.08 -0.08 -0.04 3.26 2.55 2epaA9 HIS 38 HB3 -0.22 0.02 -0.07 -0.04 3.20 2.88 2epaA9 HIS 38 HD2 0.16 0.04 -0.25 -0.04 6.97 6.88 2epaA9 HIS 38 HE1 0.13 0.02 -0.03 -0.04 7.75 7.82 2epaA9 THR 39 H -0.01 0.48 -0.14 -0.55 8.28 8.06 2epaA9 THR 39 HA -0.03 0.08 0.67 -0.75 4.39 4.36 2epaA9 THR 39 HB 0.04 0.04 0.13 -0.04 4.32 4.48 2epaA9 THR 39 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.16 2epaA9 ARG 40 H -0.05 0.63 0.07 -0.55 8.46 8.56 2epaA9 ARG 40 HA -0.03 0.02 0.41 -0.75 4.34 3.99 2epaA9 ARG 40 HB2 -0.03 -0.04 0.07 -0.04 1.90 1.86 2epaA9 ARG 40 HB3 -0.03 0.05 0.14 -0.04 1.80 1.92 2epaA9 ARG 40 HG2 -0.06 0.02 0.17 -0.04 1.67 1.76 2epaA9 ARG 40 HG3 -0.06 0.10 -0.28 -0.04 1.67 1.39 2epaA9 ARG 40 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 2epaA9 ARG 40 HD3 -0.03 -0.02 -0.05 -0.04 3.22 3.08 2epaA9 THR 41 H -0.15 0.14 -0.52 -0.55 8.28 7.20 2epaA9 THR 41 HA -0.07 0.07 0.35 -0.75 4.39 3.99 2epaA9 THR 41 HB -0.12 0.03 0.04 -0.04 4.32 4.22 2epaA9 THR 41 HG23 -0.36 -0.02 -0.10 -0.04 1.22 0.69 2epaA9 HIS 42 H -0.24 0.10 -0.43 -0.55 8.41 7.30 2epaA9 HIS 42 HA -0.16 0.03 0.27 -0.75 4.63 4.02 2epaA9 HIS 42 HB2 -0.18 0.27 0.18 -0.04 3.26 3.50 2epaA9 HIS 42 HB3 -0.18 -0.08 -0.04 -0.04 3.20 2.86 2epaA9 HIS 42 HD2 -0.20 -0.04 0.06 -0.04 6.97 6.76 2epaA9 HIS 42 HE1 -0.06 -0.04 -0.02 -0.04 7.75 7.58 2epaA9 THR 43 H 0.01 0.19 -0.26 -0.55 8.28 7.67 2epaA9 THR 43 HA -0.02 -0.06 0.39 -0.75 4.39 3.95 2epaA9 THR 43 HB -0.02 -0.06 0.08 -0.04 4.32 4.28 2epaA9 THR 43 HG23 -0.02 0.04 0.07 -0.04 1.22 1.28 2epaA9 GLY 44 H -0.01 0.20 0.25 -0.55 8.43 8.32 2epaA9 GLY 44 HA2 -0.01 -0.05 0.29 -0.51 4.01 3.73 2epaA9 GLY 44 HA3 -0.02 0.16 0.40 -0.51 4.01 4.04 2epaA9 GLU 45 H -0.01 0.11 0.12 -0.55 8.60 8.26 2epaA9 GLU 45 HA -0.00 0.10 0.60 -0.75 4.29 4.23 2epaA9 GLU 45 HB2 -0.01 -0.05 0.17 -0.04 2.09 2.15 2epaA9 GLU 45 HB3 -0.00 -0.01 0.02 -0.04 1.99 1.95 2epaA9 GLU 45 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 2epaA9 GLU 45 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 2epaA9 LYS 46 H -0.00 0.04 0.04 -0.55 8.42 7.94 2epaA9 LYS 46 HA 0.04 0.12 0.72 -0.75 4.32 4.44 2epaA9 LYS 46 HB2 0.01 -0.02 -0.02 -0.04 1.87 1.80 2epaA9 LYS 46 HB3 0.09 0.28 -0.25 -0.04 1.79 1.87 2epaA9 LYS 46 HG2 0.03 -0.12 -0.35 -0.04 1.46 0.97 2epaA9 LYS 46 HG3 0.05 -0.01 -0.14 -0.04 1.46 1.32 2epaA9 LYS 46 HD2 -0.00 -0.15 -0.09 -0.04 1.69 1.40 2epaA9 LYS 46 HD3 -0.03 0.05 -0.07 -0.04 1.68 1.58 2epaA9 LYS 46 HE2 0.01 0.01 -0.09 -0.04 2.99 2.89 2epaA9 LYS 46 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.90 2epaA9 PRO 47 HA -0.08 0.18 0.37 -0.51 4.44 4.40 2epaA9 PRO 47 HB2 -0.55 -0.02 -0.03 -0.04 2.28 1.64 2epaA9 PRO 47 HB3 -0.14 0.02 0.09 -0.04 2.02 1.95 2epaA9 PRO 47 HG2 0.01 0.05 0.19 -0.04 2.03 2.23 2epaA9 PRO 47 HG3 -0.00 -0.01 0.14 -0.04 2.03 2.11 2epaA9 PRO 47 HD2 0.12 0.00 0.36 -0.04 3.68 4.12 2epaA9 PRO 47 HD3 0.02 0.22 0.28 -0.04 3.65 4.12 2epaA9 PHE 48 H 0.15 0.18 0.02 -0.55 8.34 8.14 2epaA9 PHE 48 HA 0.08 0.12 0.71 -0.75 4.62 4.78 2epaA9 PHE 48 HB2 0.12 0.23 0.01 -0.04 3.15 3.48 2epaA9 PHE 48 HB3 0.11 -0.10 -0.03 -0.04 3.06 3.00 2epaA9 PHE 48 HD2 0.08 0.12 -0.08 -0.04 7.28 7.35 2epaA9 PHE 48 HE2 0.06 0.00 -0.03 -0.04 7.38 7.37 2epaA9 PHE 48 HZ 0.05 -0.02 -0.01 -0.04 7.32 7.30 2epaA9 SER 49 H 0.22 0.20 0.07 -0.55 8.46 8.41 2epaA9 SER 49 HA 0.14 -0.06 0.72 -0.75 4.49 4.53 2epaA9 SER 49 HB2 0.04 0.04 -0.14 -0.04 3.95 3.85 2epaA9 SER 49 HB3 0.03 0.15 -0.26 -0.04 3.93 3.81 2epaA9 CYS 50 H 0.19 0.47 0.19 -0.55 8.50 8.80 2epaA9 CYS 50 HA 0.26 -0.00 0.42 -0.75 4.58 4.51 2epaA9 CYS 50 HB2 0.41 0.10 0.16 -0.04 2.97 3.60 2epaA9 CYS 50 HB3 0.29 -0.10 0.13 -0.04 2.97 3.25 2epaA9 SER 51 H 0.23 0.14 0.15 -0.55 8.46 8.43 2epaA9 SER 51 HA 0.09 0.24 0.73 -0.75 4.49 4.80 2epaA9 SER 51 HB2 0.02 -0.02 0.13 -0.04 3.95 4.04 2epaA9 SER 51 HB3 0.09 0.09 0.04 -0.04 3.93 4.10 2epaA9 TRP 52 H 0.39 0.02 -0.28 -0.55 7.97 7.54 2epaA9 TRP 52 HA 0.02 0.10 0.58 -0.75 4.62 4.55 2epaA9 TRP 52 HB2 0.04 0.04 0.09 -0.04 3.23 3.36 2epaA9 TRP 52 HB3 0.23 -0.10 0.07 -0.04 3.23 3.39 2epaA9 TRP 52 HD1 0.15 -0.11 -0.14 -0.04 7.22 7.08 2epaA9 TRP 52 HE1 0.06 -0.01 0.03 -0.04 10.20 10.24 2epaA9 TRP 52 HE3 -0.19 -0.10 0.01 -0.04 7.59 7.27 2epaA9 TRP 52 HZ2 -0.03 -0.04 0.03 -0.04 7.44 7.36 2epaA9 TRP 52 HZ3 -0.14 -0.04 0.01 -0.04 7.13 6.93 2epaA9 TRP 52 HH2 -0.08 -0.03 0.03 -0.04 7.19 7.07 2epaA9 LYS 53 H -0.55 0.15 0.19 -0.55 8.42 7.66 2epaA9 LYS 53 HA -0.05 0.03 0.35 -0.75 4.32 3.90 2epaA9 LYS 53 HB2 -0.29 0.03 0.17 -0.04 1.87 1.74 2epaA9 LYS 53 HB3 -0.28 0.01 0.10 -0.04 1.79 1.59 2epaA9 LYS 53 HG2 -0.10 0.01 -0.01 -0.04 1.46 1.32 2epaA9 LYS 53 HG3 -0.05 -0.01 -0.00 -0.04 1.46 1.36 2epaA9 LYS 53 HD2 -0.12 0.01 0.04 -0.04 1.69 1.57 2epaA9 LYS 53 HD3 -0.07 0.00 0.01 -0.04 1.68 1.59 2epaA9 LYS 53 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.91 2epaA9 LYS 53 HE3 -0.07 0.02 -0.01 -0.04 2.99 2.89 2epaA9 GLY 54 H 0.04 0.14 0.10 -0.55 8.43 8.17 2epaA9 GLY 54 HA2 0.07 0.02 0.35 -0.51 4.01 3.94 2epaA9 GLY 54 HA3 0.13 0.13 0.51 -0.51 4.01 4.27 2epaA9 CYS 55 H 0.42 0.42 -0.84 -0.55 8.50 7.96 2epaA9 CYS 55 HA 0.21 0.03 0.29 -0.75 4.58 4.35 2epaA9 CYS 55 HB2 0.62 0.05 0.02 -0.04 2.97 3.62 2epaA9 CYS 55 HB3 0.44 -0.01 0.08 -0.04 2.97 3.44 2epaA9 GLU 56 H 0.19 0.28 -0.20 -0.55 8.60 8.32 2epaA9 GLU 56 HA 0.07 0.06 0.19 -0.75 4.29 3.85 2epaA9 GLU 56 HB2 0.02 -0.05 0.12 -0.04 2.09 2.13 2epaA9 GLU 56 HB3 0.05 -0.07 -0.19 -0.04 1.99 1.74 2epaA9 GLU 56 HG2 0.05 0.32 -0.31 -0.04 2.34 2.36 2epaA9 GLU 56 HG3 0.01 0.03 0.12 -0.04 2.34 2.45 2epaA9 ARG 57 H 0.12 -0.03 -0.43 -0.55 8.46 7.57 2epaA9 ARG 57 HA -0.19 0.18 0.84 -0.75 4.34 4.42 2epaA9 ARG 57 HB2 0.07 -0.10 0.04 -0.04 1.90 1.87 2epaA9 ARG 57 HB3 -0.42 0.01 -0.05 -0.04 1.80 1.30 2epaA9 ARG 57 HG2 0.02 0.37 -0.22 -0.04 1.67 1.81 2epaA9 ARG 57 HG3 0.08 -0.06 -0.03 -0.04 1.67 1.62 2epaA9 ARG 57 HD2 -0.08 -0.06 -0.01 -0.04 3.22 3.03 2epaA9 ARG 57 HD3 -0.12 0.04 0.02 -0.04 3.22 3.11 2epaA9 ARG 58 H -0.35 0.23 0.19 -0.55 8.46 7.98 2epaA9 ARG 58 HA -0.08 -0.04 0.96 -0.75 4.34 4.42 2epaA9 ARG 58 HB2 -0.13 -0.06 0.07 -0.04 1.90 1.74 2epaA9 ARG 58 HB3 -0.03 0.30 0.14 -0.04 1.80 2.17 2epaA9 ARG 58 HG2 -0.01 -0.04 -0.11 -0.04 1.67 1.47 2epaA9 ARG 58 HG3 -0.07 0.01 -0.21 -0.04 1.67 1.35 2epaA9 ARG 58 HD2 -0.05 -0.05 -0.01 -0.04 3.22 3.07 2epaA9 ARG 58 HD3 -0.02 0.11 -0.05 -0.04 3.22 3.21 2epaA9 PHE 59 H 0.21 0.42 0.05 -0.55 8.34 8.47 2epaA9 PHE 59 HA -0.00 0.14 0.83 -0.75 4.62 4.84 2epaA9 PHE 59 HB2 -0.03 0.05 -0.11 -0.04 3.15 3.02 2epaA9 PHE 59 HB3 -0.04 -0.13 0.03 -0.04 3.06 2.88 2epaA9 PHE 59 HD2 -0.09 -0.04 -0.15 -0.04 7.28 6.97 2epaA9 PHE 59 HE2 -0.35 0.05 -0.12 -0.04 7.38 6.91 2epaA9 PHE 59 HZ -1.17 0.03 -0.12 -0.04 7.32 6.02 2epaA9 ALA 60 H 0.16 0.08 0.16 -0.55 8.40 8.26 2epaA9 ALA 60 HA 0.21 0.16 0.75 -0.75 4.34 4.70 2epaA9 ALA 60 HB3 0.09 0.01 0.11 -0.04 1.41 1.58 2epaA9 ARG 61 H 0.11 -0.01 0.10 -0.55 8.46 8.11 2epaA9 ARG 61 HA 0.06 0.15 0.50 -0.75 4.34 4.29 2epaA9 ARG 61 HB2 0.03 0.09 0.15 -0.04 1.90 2.13 2epaA9 ARG 61 HB3 -0.04 -0.16 0.01 -0.04 1.80 1.58 2epaA9 ARG 61 HG2 -0.02 0.03 0.07 -0.04 1.67 1.70 2epaA9 ARG 61 HG3 -0.04 -0.20 0.17 -0.04 1.67 1.55 2epaA9 ARG 61 HD2 0.04 0.06 0.06 -0.04 3.22 3.33 2epaA9 ARG 61 HD3 0.02 0.06 0.05 -0.04 3.22 3.30 2epaA9 SER 62 H -0.10 0.15 0.21 -0.55 8.46 8.16 2epaA9 SER 62 HA -1.36 0.23 0.59 -0.75 4.49 3.19 2epaA9 SER 62 HB2 -0.26 0.13 0.09 -0.04 3.95 3.86 2epaA9 SER 62 HB3 -0.11 -0.05 0.16 -0.04 3.93 3.89 2epaA9 ASP 63 H -0.14 0.07 0.08 -0.55 8.40 7.86 2epaA9 ASP 63 HA -0.12 0.16 0.44 -0.75 4.63 4.36 2epaA9 ASP 63 HB2 -0.06 0.03 0.13 -0.04 2.71 2.77 2epaA9 ASP 63 HB3 -0.07 -0.01 0.05 -0.04 2.70 2.62 2epaA9 GLU 64 H -0.12 0.02 -0.22 -0.55 8.60 7.73 2epaA9 GLU 64 HA -0.12 0.09 0.29 -0.75 4.29 3.80 2epaA9 GLU 64 HB2 -0.11 -0.01 -0.04 -0.04 2.09 1.89 2epaA9 GLU 64 HB3 -0.14 0.09 -0.06 -0.04 1.99 1.84 2epaA9 GLU 64 HG2 -0.04 -0.10 0.04 -0.04 2.34 2.20 2epaA9 GLU 64 HG3 -0.00 0.04 0.03 -0.04 2.34 2.36 2epaA9 LEU 65 H -0.29 0.19 -0.54 -0.55 8.37 7.19 2epaA9 LEU 65 HA -0.63 0.04 0.31 -0.75 4.35 3.31 2epaA9 LEU 65 HB2 -0.22 0.02 -0.04 -0.04 1.64 1.36 2epaA9 LEU 65 HB3 -0.32 0.14 0.04 -0.04 1.64 1.46 2epaA9 LEU 65 HG -0.03 0.01 -0.34 -0.04 1.64 1.24 2epaA9 LEU 65 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.79 2epaA9 LEU 65 HD23 0.12 0.00 -0.13 -0.04 0.89 0.85 2epaA9 SER 66 H -0.20 0.44 -0.17 -0.55 8.46 7.98 2epaA9 SER 66 HA -0.05 0.02 0.33 -0.75 4.49 4.02 2epaA9 SER 66 HB2 -0.10 0.16 0.24 -0.04 3.95 4.21 2epaA9 SER 66 HB3 -0.06 -0.03 -0.00 -0.04 3.93 3.81 2epaA9 ARG 67 H -0.10 0.44 -0.31 -0.55 8.46 7.94 2epaA9 ARG 67 HA -0.05 0.03 0.52 -0.75 4.34 4.08 2epaA9 ARG 67 HB2 -0.07 0.01 0.08 -0.04 1.90 1.88 2epaA9 ARG 67 HB3 -0.08 0.08 0.07 -0.04 1.80 1.83 2epaA9 ARG 67 HG2 -0.06 -0.00 -0.10 -0.04 1.67 1.47 2epaA9 ARG 67 HG3 -0.05 -0.02 0.04 -0.04 1.67 1.60 2epaA9 ARG 67 HD2 -0.04 0.00 -0.02 -0.04 3.22 3.12 2epaA9 ARG 67 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.11 2epaA9 HIS 68 H -0.10 0.51 0.01 -0.55 8.41 8.28 2epaA9 HIS 68 HA -0.15 -0.02 0.32 -0.75 4.63 4.03 2epaA9 HIS 68 HB2 -0.49 -0.03 0.07 -0.04 3.26 2.78 2epaA9 HIS 68 HB3 -0.48 0.07 0.16 -0.04 3.20 2.92 2epaA9 HIS 68 HD2 0.09 -0.01 -0.24 -0.04 6.97 6.76 2epaA9 HIS 68 HE1 -0.09 0.01 -0.02 -0.04 7.75 7.61 2epaA9 ARG 69 H -0.01 0.41 -0.74 -0.55 8.46 7.56 2epaA9 ARG 69 HA -0.06 0.02 0.75 -0.75 4.34 4.29 2epaA9 ARG 69 HB2 0.03 0.14 0.05 -0.04 1.90 2.07 2epaA9 ARG 69 HB3 0.04 -0.01 -0.06 -0.04 1.80 1.73 2epaA9 ARG 69 HG2 0.30 -0.03 -0.18 -0.04 1.67 1.72 2epaA9 ARG 69 HG3 0.14 -0.02 -0.09 -0.04 1.67 1.66 2epaA9 ARG 69 HD2 0.07 0.09 0.01 -0.04 3.22 3.35 2epaA9 ARG 69 HD3 0.28 -0.16 -0.01 -0.04 3.22 3.30 2epaA9 ARG 70 H -0.04 0.50 0.16 -0.55 8.46 8.53 2epaA9 ARG 70 HA -0.02 -0.01 0.37 -0.75 4.34 3.92 2epaA9 ARG 70 HB2 -0.05 0.05 0.34 -0.04 1.90 2.19 2epaA9 ARG 70 HB3 -0.04 -0.03 0.02 -0.04 1.80 1.72 2epaA9 ARG 70 HG2 -0.02 -0.03 0.09 -0.04 1.67 1.66 2epaA9 ARG 70 HG3 -0.03 0.15 -0.04 -0.04 1.67 1.70 2epaA9 ARG 70 HD2 -0.02 0.00 -0.00 -0.04 3.22 3.16 2epaA9 ARG 70 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2epaA9 THR 71 H -0.08 0.30 -0.19 -0.55 8.28 7.76 2epaA9 THR 71 HA -0.06 0.10 0.63 -0.75 4.39 4.31 2epaA9 THR 71 HB -0.06 -0.05 0.03 -0.04 4.32 4.20 2epaA9 THR 71 HG23 -0.10 -0.01 -0.09 -0.04 1.22 0.98 2epaA9 HIS 72 H -0.13 0.05 -0.47 -0.55 8.41 7.31 2epaA9 HIS 72 HA -0.44 0.16 0.76 -0.75 4.63 4.37 2epaA9 HIS 72 HB2 -0.45 -0.06 -0.00 -0.04 3.26 2.71 2epaA9 HIS 72 HB3 -0.51 0.23 0.14 -0.04 3.20 3.01 2epaA9 HIS 72 HD2 -0.82 -0.01 0.04 -0.04 6.97 6.15 2epaA9 HIS 72 HE1 0.04 -0.14 0.02 -0.04 7.75 7.62