============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 8 1.000 -5.967 -10.004 -5.190 -99.200 -91.000 TYR 16 0.840 -1.002 5.859 3.443 -99.200 -91.000 PHE 19 1.000 -4.841 4.611 -5.209 -99.200 -91.000 TRP 29 1.040 -16.492 -3.749 -5.846 -99.200 -91.000 TRP6 29 1.020 -16.255 -3.179 -8.124 -99.200 -91.000 PHE 45 1.000 -1.205 -3.844 5.505 -99.200 -91.000 HIS 52 0.900 0.841 -14.157 2.105 -99.200 -91.000 TRP 62 1.040 -0.815 10.811 -0.889 -99.200 -91.000 TRP6 62 1.020 0.631 11.279 0.916 -99.200 -91.000 PHE 68 1.000 3.935 8.136 -2.156 -99.200 -91.000 HIS 69 0.900 10.430 12.348 1.926 -99.200 -91.000 TRP 84 1.040 -0.883 -6.762 -7.622 -99.200 -91.000 TRP6 84 1.020 -2.460 -7.034 -5.888 -99.200 -91.000 TYR 92 0.840 -12.149 -12.177 -11.103 -99.200 -91.000 TYR 100 0.840 1.610 -4.282 -12.330 -99.200 -91.000 HIS 107 0.900 24.005 1.125 -7.951 -99.200 -91.000 HIS 109 0.900 22.039 -6.350 -8.060 -99.200 -91.000 TYR 110 0.840 23.448 -10.539 -1.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqaA15 GLY 1 HA2 0.17 -0.04 0.20 -0.51 4.01 3.82 1oqaA15 GLY 1 HA3 0.11 -0.06 0.14 -0.51 4.01 3.68 1oqaA15 SER 2 H 0.05 0.19 0.10 -0.55 8.46 8.25 1oqaA15 SER 2 HA 0.05 0.15 0.87 -0.75 4.49 4.79 1oqaA15 SER 2 HB2 0.02 0.01 -0.00 -0.04 3.95 3.94 1oqaA15 SER 2 HB3 0.03 -0.01 -0.01 -0.04 3.93 3.90 1oqaA15 GLN 3 H 0.03 0.12 0.12 -0.55 8.47 8.19 1oqaA15 GLN 3 HA 0.00 0.09 0.52 -0.75 4.36 4.21 1oqaA15 GLN 3 HB2 0.01 -0.01 0.20 -0.04 2.15 2.31 1oqaA15 GLN 3 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 1oqaA15 GLN 3 HG2 0.03 0.09 0.00 -0.04 2.40 2.48 1oqaA15 GLN 3 HG3 0.03 -0.03 0.11 -0.04 2.39 2.46 1oqaA15 GLN 3 HE21 0.03 0.00 0.02 -0.04 6.97 6.98 1oqaA15 GLN 3 HE22 0.03 -0.02 0.03 -0.04 7.69 7.69 1oqaA15 ASP 4 H -0.04 0.12 0.21 -0.55 8.40 8.13 1oqaA15 ASP 4 HA -0.02 0.15 0.75 -0.75 4.63 4.75 1oqaA15 ASP 4 HB2 -0.03 0.05 -0.14 -0.04 2.71 2.55 1oqaA15 ASP 4 HB3 -0.05 0.02 -0.07 -0.04 2.70 2.56 1oqaA15 ARG 5 H -0.11 0.13 0.09 -0.55 8.46 8.03 1oqaA15 ARG 5 HA -0.10 0.17 0.81 -0.75 4.34 4.46 1oqaA15 ARG 5 HB2 -0.12 -0.02 -0.15 -0.04 1.90 1.58 1oqaA15 ARG 5 HB3 -0.25 0.02 0.19 -0.04 1.80 1.71 1oqaA15 ARG 5 HG2 -0.18 0.09 -0.10 -0.04 1.67 1.44 1oqaA15 ARG 5 HG3 -0.10 -0.00 0.04 -0.04 1.67 1.57 1oqaA15 ARG 5 HD2 -0.14 -0.04 0.01 -0.04 3.22 3.01 1oqaA15 ARG 5 HD3 -0.23 0.03 0.00 -0.04 3.22 2.98 1oqaA15 LYS 6 H -0.08 0.11 0.00 -0.55 8.42 7.89 1oqaA15 LYS 6 HA -0.15 0.21 0.62 -0.75 4.32 4.25 1oqaA15 LYS 6 HB2 -0.00 -0.05 0.00 -0.04 1.87 1.78 1oqaA15 LYS 6 HB3 -0.01 0.05 -0.46 -0.04 1.79 1.33 1oqaA15 LYS 6 HG2 -0.04 -0.12 -0.06 -0.04 1.46 1.20 1oqaA15 LYS 6 HG3 0.01 0.01 -0.01 -0.04 1.46 1.43 1oqaA15 LYS 6 HD2 0.01 -0.01 -0.28 -0.04 1.69 1.37 1oqaA15 LYS 6 HD3 -0.02 0.09 -0.15 -0.04 1.68 1.55 1oqaA15 LYS 6 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 1oqaA15 LYS 6 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 1oqaA15 ILE 7 H -0.17 0.29 0.31 -0.55 8.25 8.13 1oqaA15 ILE 7 HA -0.09 0.22 0.77 -0.75 4.18 4.32 1oqaA15 ILE 7 HB -0.17 -0.22 0.00 -0.04 1.89 1.46 1oqaA15 ILE 7 HG12 -0.17 0.07 -0.01 -0.04 1.49 1.33 1oqaA15 ILE 7 HG13 -0.67 0.08 0.18 -0.04 1.21 0.75 1oqaA15 ILE 7 HG23 -0.08 0.02 -0.32 -0.04 0.93 0.51 1oqaA15 ILE 7 HD13 -1.17 -0.04 -0.32 -0.04 0.88 -0.70 1oqaA15 PHE 8 H -0.07 0.77 0.26 -0.55 8.34 8.75 1oqaA15 PHE 8 HA 0.08 0.17 0.64 -0.75 4.62 4.75 1oqaA15 PHE 8 HB2 0.06 -0.14 -0.31 -0.04 3.15 2.72 1oqaA15 PHE 8 HB3 0.12 -0.02 -0.33 -0.04 3.06 2.79 1oqaA15 PHE 8 HD2 0.08 0.03 -0.15 -0.04 7.28 7.20 1oqaA15 PHE 8 HE2 -0.19 -0.04 -0.09 -0.04 7.38 7.02 1oqaA15 PHE 8 HZ -1.19 -0.03 -0.15 -0.04 7.32 5.91 1oqaA15 ARG 9 H 0.15 0.02 0.01 -0.55 8.46 8.09 1oqaA15 ARG 9 HA 0.09 -0.03 0.34 -0.75 4.34 3.99 1oqaA15 ARG 9 HB2 0.05 -0.01 -0.17 -0.04 1.90 1.73 1oqaA15 ARG 9 HB3 0.08 0.16 -0.15 -0.04 1.80 1.85 1oqaA15 ARG 9 HG2 0.05 -0.02 -0.06 -0.04 1.67 1.60 1oqaA15 ARG 9 HG3 0.03 -0.02 -0.03 -0.04 1.67 1.60 1oqaA15 ARG 9 HD2 0.07 0.08 0.03 -0.04 3.22 3.36 1oqaA15 ARG 9 HD3 0.05 -0.02 -0.09 -0.04 3.22 3.13 1oqaA15 GLY 10 H 0.11 0.22 -0.00 -0.55 8.43 8.21 1oqaA15 GLY 10 HA2 0.08 -0.04 0.45 -0.51 4.01 3.99 1oqaA15 GLY 10 HA3 0.08 0.25 0.68 -0.51 4.01 4.51 1oqaA15 LEU 11 H 0.11 0.20 0.15 -0.55 8.37 8.28 1oqaA15 LEU 11 HA 0.08 0.05 0.79 -0.75 4.35 4.51 1oqaA15 LEU 11 HB2 0.13 -0.06 -0.42 -0.04 1.64 1.25 1oqaA15 LEU 11 HB3 -0.04 -0.11 -0.16 -0.04 1.64 1.29 1oqaA15 LEU 11 HG 0.08 0.08 0.07 -0.04 1.64 1.83 1oqaA15 LEU 11 HD13 -0.08 0.03 -0.14 -0.04 0.93 0.70 1oqaA15 LEU 11 HD23 -0.14 -0.03 -0.12 -0.04 0.89 0.56 1oqaA15 GLU 12 H 0.03 0.76 0.20 -0.55 8.60 9.04 1oqaA15 GLU 12 HA 0.12 0.28 0.95 -0.75 4.29 4.89 1oqaA15 GLU 12 HB2 0.13 0.03 -0.18 -0.04 2.09 2.03 1oqaA15 GLU 12 HB3 0.34 -0.04 -0.06 -0.04 1.99 2.19 1oqaA15 GLU 12 HG2 0.10 0.11 -0.05 -0.04 2.34 2.47 1oqaA15 GLU 12 HG3 0.09 -0.01 -0.32 -0.04 2.34 2.06 1oqaA15 ILE 13 H 0.13 0.54 0.20 -0.55 8.25 8.57 1oqaA15 ILE 13 HA 0.16 0.40 1.02 -0.75 4.18 5.00 1oqaA15 ILE 13 HB 0.15 -0.05 -0.10 -0.04 1.89 1.85 1oqaA15 ILE 13 HG12 -0.10 0.03 -0.21 -0.04 1.49 1.17 1oqaA15 ILE 13 HG13 -0.03 -0.05 -0.71 -0.04 1.21 0.39 1oqaA15 ILE 13 HG23 0.14 -0.01 -0.29 -0.04 0.93 0.73 1oqaA15 ILE 13 HD13 -0.02 -0.01 -0.20 -0.04 0.88 0.61 1oqaA15 CYS 14 H 0.23 0.41 0.24 -0.55 8.50 8.84 1oqaA15 CYS 14 HA 0.11 0.17 1.00 -0.75 4.58 5.11 1oqaA15 CYS 14 HB2 0.04 0.11 -0.10 -0.04 2.97 2.98 1oqaA15 CYS 14 HB3 -0.02 0.02 -0.18 -0.04 2.97 2.75 1oqaA15 CYS 15 H 0.13 0.27 0.13 -0.55 8.50 8.48 1oqaA15 CYS 15 HA 0.41 0.13 0.90 -0.75 4.58 5.26 1oqaA15 CYS 15 HB2 0.14 0.06 0.16 -0.04 2.97 3.29 1oqaA15 CYS 15 HB3 0.24 0.01 -0.05 -0.04 2.97 3.12 1oqaA15 TYR 16 H 0.39 0.59 0.27 -0.55 8.29 8.99 1oqaA15 TYR 16 HA 0.24 0.10 0.82 -0.75 4.56 4.97 1oqaA15 TYR 16 HB2 0.09 0.07 0.16 -0.04 3.06 3.34 1oqaA15 TYR 16 HB3 0.06 -0.08 0.14 -0.04 2.98 3.07 1oqaA15 TYR 16 HD2 0.29 -0.02 -0.07 -0.04 7.15 7.30 1oqaA15 TYR 16 HE2 0.29 -0.03 -0.00 -0.04 6.85 7.07 1oqaA15 GLY 17 H 0.26 0.17 0.17 -0.55 8.43 8.47 1oqaA15 GLY 17 HA2 0.42 0.09 0.36 -0.51 4.01 4.37 1oqaA15 GLY 17 HA3 0.77 0.05 0.60 -0.51 4.01 4.92 1oqaA15 PRO 18 HA 0.22 0.13 0.37 -0.51 4.44 4.65 1oqaA15 PRO 18 HB2 0.11 0.05 -0.03 -0.04 2.28 2.38 1oqaA15 PRO 18 HB3 0.09 0.04 0.04 -0.04 2.02 2.14 1oqaA15 PRO 18 HG2 0.13 0.02 -0.13 -0.04 2.03 2.01 1oqaA15 PRO 18 HG3 0.03 0.09 0.06 -0.04 2.03 2.17 1oqaA15 PRO 18 HD2 0.31 0.04 0.07 -0.04 3.68 4.06 1oqaA15 PRO 18 HD3 0.06 0.12 0.16 -0.04 3.65 3.95 1oqaA15 PHE 19 H 0.37 0.07 -0.55 -0.55 8.34 7.68 1oqaA15 PHE 19 HA 0.11 0.08 0.32 -0.75 4.62 4.37 1oqaA15 PHE 19 HB2 0.08 0.17 -0.08 -0.04 3.15 3.28 1oqaA15 PHE 19 HB3 0.07 -0.05 0.06 -0.04 3.06 3.09 1oqaA15 PHE 19 HD2 0.10 0.04 -0.31 -0.04 7.28 7.06 1oqaA15 PHE 19 HE2 0.12 -0.03 -0.21 -0.04 7.38 7.23 1oqaA15 PHE 19 HZ 0.13 -0.03 -0.25 -0.04 7.32 7.12 1oqaA15 THR 20 H 0.25 0.35 0.35 -0.55 8.28 8.67 1oqaA15 THR 20 HA 0.10 0.07 0.35 -0.75 4.39 4.16 1oqaA15 THR 20 HB 0.08 0.15 0.04 -0.04 4.32 4.55 1oqaA15 THR 20 HG23 0.13 -0.04 -0.11 -0.04 1.22 1.16 1oqaA15 ASN 21 H 0.11 -0.07 0.21 -0.55 8.53 8.23 1oqaA15 ASN 21 HA 0.04 0.28 0.96 -0.75 4.76 5.29 1oqaA15 ASN 21 HB2 0.05 -0.08 0.10 -0.04 2.88 2.91 1oqaA15 ASN 21 HB3 0.03 0.02 -0.03 -0.04 2.79 2.77 1oqaA15 ASN 21 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 1oqaA15 ASN 21 HD22 0.02 0.02 -0.02 -0.04 7.74 7.73 1oqaA15 MET 22 H 0.05 -0.12 0.19 -0.55 8.47 8.04 1oqaA15 MET 22 HA -0.01 0.14 0.45 -0.75 4.52 4.34 1oqaA15 MET 22 HB2 -0.15 -0.00 0.13 -0.04 2.15 2.09 1oqaA15 MET 22 HB3 -0.17 -0.22 -0.01 -0.04 2.03 1.59 1oqaA15 MET 22 HG2 -0.06 -0.04 -0.05 -0.04 2.63 2.44 1oqaA15 MET 22 HG3 -0.01 0.08 0.01 -0.04 2.56 2.60 1oqaA15 MET 22 HE3 -0.01 0.02 -0.07 -0.04 2.10 2.01 1oqaA15 PRO 23 HA 0.01 0.26 0.49 -0.51 4.44 4.69 1oqaA15 PRO 23 HB2 -0.01 0.01 0.18 -0.04 2.28 2.41 1oqaA15 PRO 23 HB3 -0.01 0.16 0.15 -0.04 2.02 2.29 1oqaA15 PRO 23 HG2 -0.01 -0.35 0.08 -0.04 2.03 1.70 1oqaA15 PRO 23 HG3 -0.02 0.17 0.10 -0.04 2.03 2.24 1oqaA15 PRO 23 HD2 -0.01 -0.09 0.22 -0.04 3.68 3.75 1oqaA15 PRO 23 HD3 -0.01 0.31 0.25 -0.04 3.65 4.16 1oqaA15 THR 24 H -0.07 0.02 -0.62 -0.55 8.28 7.07 1oqaA15 THR 24 HA -0.10 0.02 0.25 -0.75 4.39 3.81 1oqaA15 THR 24 HB 0.02 0.11 0.26 -0.04 4.32 4.67 1oqaA15 THR 24 HG23 0.08 0.02 0.01 -0.04 1.22 1.29 1oqaA15 ASP 25 H 0.00 0.27 -0.82 -0.55 8.40 7.31 1oqaA15 ASP 25 HA 0.04 0.19 0.59 -0.75 4.63 4.70 1oqaA15 ASP 25 HB2 -0.00 -0.00 0.01 -0.04 2.71 2.67 1oqaA15 ASP 25 HB3 0.02 0.05 0.01 -0.04 2.70 2.73 1oqaA15 GLN 26 H 0.01 0.02 -0.12 -0.55 8.47 7.83 1oqaA15 GLN 26 HA 0.14 0.20 0.44 -0.75 4.36 4.39 1oqaA15 GLN 26 HB2 0.00 -0.01 0.12 -0.04 2.15 2.23 1oqaA15 GLN 26 HB3 0.06 -0.01 -0.04 -0.04 2.02 1.99 1oqaA15 GLN 26 HG2 0.15 0.03 0.05 -0.04 2.40 2.59 1oqaA15 GLN 26 HG3 -0.10 0.05 0.03 -0.04 2.39 2.33 1oqaA15 GLN 26 HE21 0.17 0.02 -0.03 -0.04 6.97 7.09 1oqaA15 GLN 26 HE22 0.05 0.03 -0.03 -0.04 7.69 7.70 1oqaA15 LEU 27 H 0.00 -0.02 -0.45 -0.55 8.37 7.36 1oqaA15 LEU 27 HA 0.02 0.14 0.40 -0.75 4.35 4.16 1oqaA15 LEU 27 HB2 -0.26 -0.07 -0.01 -0.04 1.64 1.26 1oqaA15 LEU 27 HB3 -0.13 0.14 -0.01 -0.04 1.64 1.59 1oqaA15 LEU 27 HG 0.00 0.04 -0.26 -0.04 1.64 1.38 1oqaA15 LEU 27 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 1oqaA15 LEU 27 HD23 -0.52 0.01 -0.10 -0.04 0.89 0.23 1oqaA15 GLU 28 H 0.06 0.31 -0.23 -0.55 8.60 8.19 1oqaA15 GLU 28 HA 0.10 0.03 0.27 -0.75 4.29 3.94 1oqaA15 GLU 28 HB2 0.10 0.10 0.06 -0.04 2.09 2.30 1oqaA15 GLU 28 HB3 0.09 -0.03 0.05 -0.04 1.99 2.06 1oqaA15 GLU 28 HG2 0.08 -0.10 0.02 -0.04 2.34 2.30 1oqaA15 GLU 28 HG3 0.05 0.35 0.17 -0.04 2.34 2.87 1oqaA15 TRP 29 H 0.27 0.16 -0.77 -0.55 7.97 7.08 1oqaA15 TRP 29 HA 0.02 0.06 0.38 -0.75 4.62 4.34 1oqaA15 TRP 29 HB2 -0.00 0.02 0.07 -0.04 3.23 3.28 1oqaA15 TRP 29 HB3 -0.01 0.11 0.13 -0.04 3.23 3.42 1oqaA15 TRP 29 HD1 0.01 -0.01 -0.02 -0.04 7.22 7.16 1oqaA15 TRP 29 HE1 0.00 0.06 -0.04 -0.04 10.20 10.18 1oqaA15 TRP 29 HE3 -0.03 0.18 0.09 -0.04 7.59 7.78 1oqaA15 TRP 29 HZ2 -0.02 0.04 -0.02 -0.04 7.44 7.40 1oqaA15 TRP 29 HZ3 -0.04 -0.04 -0.02 -0.04 7.13 6.99 1oqaA15 TRP 29 HH2 -0.04 0.01 -0.02 -0.04 7.19 7.10 1oqaA15 MET 30 H 0.03 0.34 -0.18 -0.55 8.47 8.11 1oqaA15 MET 30 HA -1.03 0.09 0.33 -0.75 4.52 3.15 1oqaA15 MET 30 HB2 -0.12 0.06 0.12 -0.04 2.15 2.16 1oqaA15 MET 30 HB3 -0.32 0.03 0.01 -0.04 2.03 1.71 1oqaA15 MET 30 HG2 -0.31 0.01 0.02 -0.04 2.63 2.31 1oqaA15 MET 30 HG3 0.04 0.18 0.16 -0.04 2.56 2.90 1oqaA15 MET 30 HE3 0.12 -0.02 -0.08 -0.04 2.10 2.08 1oqaA15 VAL 31 H -0.01 0.37 -0.28 -0.55 8.24 7.77 1oqaA15 VAL 31 HA 0.28 0.03 0.31 -0.75 4.13 4.00 1oqaA15 VAL 31 HB 0.25 -0.07 -0.17 -0.04 2.12 2.09 1oqaA15 VAL 31 HG13 0.25 -0.00 -0.12 -0.04 0.97 1.06 1oqaA15 VAL 31 HG23 0.12 0.02 -0.10 -0.04 0.95 0.95 1oqaA15 GLN 32 H 0.03 0.49 -0.30 -0.55 8.47 8.14 1oqaA15 GLN 32 HA 0.10 0.36 0.31 -0.75 4.36 4.37 1oqaA15 GLN 32 HB2 0.09 0.16 0.20 -0.04 2.15 2.56 1oqaA15 GLN 32 HB3 0.08 0.02 -0.02 -0.04 2.02 2.06 1oqaA15 GLN 32 HG2 0.09 -0.17 0.09 -0.04 2.40 2.36 1oqaA15 GLN 32 HG3 0.10 -0.06 0.05 -0.04 2.39 2.45 1oqaA15 GLN 32 HE21 0.08 -0.19 0.17 -0.04 6.97 6.98 1oqaA15 GLN 32 HE22 0.07 -0.02 0.06 -0.04 7.69 7.76 1oqaA15 LEU 33 H -0.24 0.50 -0.39 -0.55 8.37 7.68 1oqaA15 LEU 33 HA -0.07 0.05 0.40 -0.75 4.35 3.98 1oqaA15 LEU 33 HB2 -0.73 -0.01 0.05 -0.04 1.64 0.91 1oqaA15 LEU 33 HB3 -0.53 0.14 0.09 -0.04 1.64 1.31 1oqaA15 LEU 33 HG -0.10 -0.00 0.00 -0.04 1.64 1.50 1oqaA15 LEU 33 HD13 0.03 0.01 -0.01 -0.04 0.93 0.91 1oqaA15 LEU 33 HD23 -0.39 -0.03 -0.00 -0.04 0.89 0.43 1oqaA15 CYS 34 H -0.08 0.38 -0.46 -0.55 8.50 7.78 1oqaA15 CYS 34 HA 0.00 0.18 0.75 -0.75 4.58 4.76 1oqaA15 CYS 34 HB2 -0.32 0.13 0.15 -0.04 2.97 2.89 1oqaA15 CYS 34 HB3 -1.42 -0.19 0.07 -0.04 2.97 1.38 1oqaA15 GLY 35 H 0.06 0.51 -0.38 -0.55 8.43 8.07 1oqaA15 GLY 35 HA2 0.07 0.12 0.35 -0.51 4.01 4.05 1oqaA15 GLY 35 HA3 0.11 -0.22 0.94 -0.51 4.01 4.33 1oqaA15 ALA 36 H 0.45 0.23 -0.20 -0.55 8.40 8.33 1oqaA15 ALA 36 HA 0.18 -0.05 0.37 -0.75 4.34 4.08 1oqaA15 ALA 36 HB3 0.15 -0.01 -0.21 -0.04 1.41 1.30 1oqaA15 SER 37 H 0.10 0.41 0.03 -0.55 8.46 8.47 1oqaA15 SER 37 HA 0.09 0.16 0.96 -0.75 4.49 4.94 1oqaA15 SER 37 HB2 0.08 0.16 0.18 -0.04 3.95 4.33 1oqaA15 SER 37 HB3 0.08 -0.03 -0.03 -0.04 3.93 3.91 1oqaA15 VAL 38 H 0.08 0.16 0.13 -0.55 8.24 8.06 1oqaA15 VAL 38 HA 0.09 0.16 0.60 -0.75 4.13 4.23 1oqaA15 VAL 38 HB 0.07 -0.01 0.04 -0.04 2.12 2.18 1oqaA15 VAL 38 HG13 0.10 0.02 -0.00 -0.04 0.97 1.04 1oqaA15 VAL 38 HG23 0.05 -0.01 -0.00 -0.04 0.95 0.95 1oqaA15 VAL 39 H 0.07 0.58 0.26 -0.55 8.24 8.60 1oqaA15 VAL 39 HA -0.01 0.13 0.80 -0.75 4.13 4.30 1oqaA15 VAL 39 HB -0.06 -0.06 -0.22 -0.04 2.12 1.74 1oqaA15 VAL 39 HG13 -0.40 -0.03 -0.17 -0.04 0.97 0.33 1oqaA15 VAL 39 HG23 0.20 0.06 -0.25 -0.04 0.95 0.93 1oqaA15 LYS 40 H -0.04 0.20 0.11 -0.55 8.42 8.13 1oqaA15 LYS 40 HA -0.03 0.07 0.38 -0.75 4.32 3.99 1oqaA15 LYS 40 HB2 -0.03 0.04 0.15 -0.04 1.87 1.99 1oqaA15 LYS 40 HB3 -0.05 -0.03 0.02 -0.04 1.79 1.69 1oqaA15 LYS 40 HG2 -0.03 -0.00 0.01 -0.04 1.46 1.40 1oqaA15 LYS 40 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 1oqaA15 LYS 40 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1oqaA15 LYS 40 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 1oqaA15 LYS 40 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1oqaA15 LYS 40 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 1oqaA15 GLU 41 H -0.13 0.10 -0.07 -0.55 8.60 7.95 1oqaA15 GLU 41 HA -0.11 0.26 0.71 -0.75 4.29 4.40 1oqaA15 GLU 41 HB2 -0.08 -0.01 -0.05 -0.04 2.09 1.91 1oqaA15 GLU 41 HB3 -0.05 -0.13 0.13 -0.04 1.99 1.89 1oqaA15 GLU 41 HG2 -0.07 0.23 -0.45 -0.04 2.34 2.01 1oqaA15 GLU 41 HG3 -0.04 0.01 -0.11 -0.04 2.34 2.16 1oqaA15 LEU 42 H -0.04 0.20 0.11 -0.55 8.37 8.10 1oqaA15 LEU 42 HA -0.68 0.14 0.42 -0.75 4.35 3.47 1oqaA15 LEU 42 HB2 0.06 0.07 0.13 -0.04 1.64 1.86 1oqaA15 LEU 42 HB3 0.17 -0.08 0.09 -0.04 1.64 1.77 1oqaA15 LEU 42 HG 0.25 -0.06 0.07 -0.04 1.64 1.86 1oqaA15 LEU 42 HD13 0.12 0.07 -0.14 -0.04 0.93 0.94 1oqaA15 LEU 42 HD23 0.26 -0.00 -0.06 -0.04 0.89 1.04 1oqaA15 SER 43 H -0.05 0.08 -0.01 -0.55 8.46 7.93 1oqaA15 SER 43 HA 0.03 0.15 0.36 -0.75 4.49 4.28 1oqaA15 SER 43 HB2 -0.02 -0.08 0.02 -0.04 3.95 3.83 1oqaA15 SER 43 HB3 -0.00 0.07 0.01 -0.04 3.93 3.97 1oqaA15 SER 44 H -0.19 -0.06 -0.93 -0.55 8.46 6.74 1oqaA15 SER 44 HA -0.05 0.07 0.31 -0.75 4.49 4.07 1oqaA15 SER 44 HB2 -0.19 -0.04 0.02 -0.04 3.95 3.69 1oqaA15 SER 44 HB3 -0.13 0.03 -0.08 -0.04 3.93 3.70 1oqaA15 PHE 45 H -0.26 0.39 -0.45 -0.55 8.34 7.47 1oqaA15 PHE 45 HA 0.01 -0.08 0.29 -0.75 4.62 4.08 1oqaA15 PHE 45 HB2 0.00 0.08 0.07 -0.04 3.15 3.27 1oqaA15 PHE 45 HB3 -0.00 -0.02 -0.06 -0.04 3.06 2.93 1oqaA15 PHE 45 HD2 0.01 -0.02 -0.03 -0.04 7.28 7.19 1oqaA15 PHE 45 HE2 0.01 -0.07 -0.14 -0.04 7.38 7.14 1oqaA15 PHE 45 HZ 0.02 0.10 -0.13 -0.04 7.32 7.26 1oqaA15 THR 46 H 0.17 0.13 0.06 -0.55 8.28 8.09 1oqaA15 THR 46 HA 0.06 0.10 0.66 -0.75 4.39 4.45 1oqaA15 THR 46 HB 0.05 0.17 -0.17 -0.04 4.32 4.32 1oqaA15 THR 46 HG23 0.05 -0.03 0.03 -0.04 1.22 1.22 1oqaA15 LEU 47 H 0.01 0.18 0.05 -0.55 8.37 8.07 1oqaA15 LEU 47 HA -0.05 0.22 0.77 -0.75 4.35 4.54 1oqaA15 LEU 47 HB2 -0.04 -0.04 0.13 -0.04 1.64 1.64 1oqaA15 LEU 47 HB3 -0.04 0.01 0.17 -0.04 1.64 1.73 1oqaA15 LEU 47 HG -0.17 0.24 0.09 -0.04 1.64 1.75 1oqaA15 LEU 47 HD13 -0.10 -0.02 0.02 -0.04 0.93 0.80 1oqaA15 LEU 47 HD23 -0.15 -0.03 -0.18 -0.04 0.89 0.49 1oqaA15 GLY 48 H -0.03 0.16 0.02 -0.55 8.43 8.04 1oqaA15 GLY 48 HA2 -0.01 0.22 0.81 -0.51 4.01 4.52 1oqaA15 GLY 48 HA3 -0.01 -0.07 0.32 -0.51 4.01 3.74 1oqaA15 THR 49 H -0.01 0.07 0.09 -0.55 8.28 7.89 1oqaA15 THR 49 HA -0.01 0.18 0.64 -0.75 4.39 4.44 1oqaA15 THR 49 HB 0.00 -0.04 0.13 -0.04 4.32 4.37 1oqaA15 THR 49 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 1oqaA15 GLY 50 H -0.01 0.04 -0.02 -0.55 8.43 7.90 1oqaA15 GLY 50 HA2 -0.04 0.20 0.70 -0.51 4.01 4.36 1oqaA15 GLY 50 HA3 0.01 0.06 0.34 -0.51 4.01 3.91 1oqaA15 VAL 51 H -0.14 0.20 -0.17 -0.55 8.24 7.59 1oqaA15 VAL 51 HA 0.03 0.28 0.15 -0.75 4.13 3.83 1oqaA15 VAL 51 HB 0.03 0.03 -0.22 -0.04 2.12 1.91 1oqaA15 VAL 51 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.84 1oqaA15 VAL 51 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.90 1oqaA15 HIS 52 H 0.11 0.39 0.15 -0.55 8.41 8.51 1oqaA15 HIS 52 HA -0.06 0.19 0.78 -0.75 4.63 4.78 1oqaA15 HIS 52 HB2 -0.04 -0.01 0.14 -0.04 3.26 3.32 1oqaA15 HIS 52 HB3 -0.09 0.07 0.01 -0.04 3.20 3.15 1oqaA15 HIS 52 HD2 0.02 0.15 -0.00 -0.04 6.97 7.10 1oqaA15 HIS 52 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.66 1oqaA15 PRO 53 HA -0.26 0.12 0.62 -0.51 4.44 4.41 1oqaA15 PRO 53 HB2 -1.23 0.01 -0.04 -0.04 2.28 0.97 1oqaA15 PRO 53 HB3 -0.45 -0.05 0.04 -0.04 2.02 1.52 1oqaA15 PRO 53 HG2 -0.27 0.02 0.19 -0.04 2.03 1.92 1oqaA15 PRO 53 HG3 -0.19 0.06 0.09 -0.04 2.03 1.94 1oqaA15 PRO 53 HD2 -0.03 0.07 0.26 -0.04 3.68 3.94 1oqaA15 PRO 53 HD3 -0.10 0.20 0.24 -0.04 3.65 3.94 1oqaA15 ILE 54 H -0.24 0.63 0.47 -0.55 8.25 8.55 1oqaA15 ILE 54 HA -0.30 0.13 0.81 -0.75 4.18 4.07 1oqaA15 ILE 54 HB -0.19 -0.14 -0.03 -0.04 1.89 1.49 1oqaA15 ILE 54 HG12 -0.18 0.08 -0.59 -0.04 1.49 0.76 1oqaA15 ILE 54 HG13 -0.34 -0.08 -0.20 -0.04 1.21 0.55 1oqaA15 ILE 54 HG23 -0.60 0.00 0.01 -0.04 0.93 0.31 1oqaA15 ILE 54 HD13 -0.28 0.00 -0.09 -0.04 0.88 0.48 1oqaA15 VAL 55 H -0.15 0.71 0.17 -0.55 8.24 8.41 1oqaA15 VAL 55 HA 0.19 0.11 1.02 -0.75 4.13 4.69 1oqaA15 VAL 55 HB -0.00 -0.01 -0.31 -0.04 2.12 1.76 1oqaA15 VAL 55 HG13 0.13 -0.02 -0.05 -0.04 0.97 0.99 1oqaA15 VAL 55 HG23 0.24 -0.00 -0.45 -0.04 0.95 0.69 1oqaA15 VAL 56 H 0.19 0.65 0.41 -0.55 8.24 8.94 1oqaA15 VAL 56 HA 0.09 0.25 1.14 -0.75 4.13 4.86 1oqaA15 VAL 56 HB 0.36 -0.01 0.01 -0.04 2.12 2.44 1oqaA15 VAL 56 HG13 0.42 -0.01 -0.19 -0.04 0.97 1.15 1oqaA15 VAL 56 HG23 0.18 0.00 -0.27 -0.04 0.95 0.81 1oqaA15 VAL 57 H 0.05 0.68 0.56 -0.55 8.24 8.98 1oqaA15 VAL 57 HA -0.49 0.22 0.68 -0.75 4.13 3.78 1oqaA15 VAL 57 HB -0.04 -0.00 -0.01 -0.04 2.12 2.02 1oqaA15 VAL 57 HG13 -0.12 0.07 0.14 -0.04 0.97 1.02 1oqaA15 VAL 57 HG23 0.01 0.07 -0.31 -0.04 0.95 0.67 1oqaA15 GLN 58 H -0.47 0.17 0.06 -0.55 8.47 7.68 1oqaA15 GLN 58 HA -0.17 0.09 0.44 -0.75 4.36 3.96 1oqaA15 GLN 58 HB2 -0.37 0.06 -0.27 -0.04 2.15 1.52 1oqaA15 GLN 58 HB3 -0.15 -0.06 0.13 -0.04 2.02 1.90 1oqaA15 GLN 58 HG2 -0.00 0.13 0.01 -0.04 2.40 2.49 1oqaA15 GLN 58 HG3 0.08 -0.11 0.21 -0.04 2.39 2.52 1oqaA15 GLN 58 HE21 0.07 0.07 -0.01 -0.04 6.97 7.06 1oqaA15 GLN 58 HE22 0.11 -0.01 -0.03 -0.04 7.69 7.72 1oqaA15 PRO 59 HA -0.37 -0.09 0.44 -0.51 4.44 3.91 1oqaA15 PRO 59 HB2 -0.20 0.08 0.17 -0.04 2.28 2.28 1oqaA15 PRO 59 HB3 -0.41 0.01 0.09 -0.04 2.02 1.68 1oqaA15 PRO 59 HG2 -0.28 0.10 0.08 -0.04 2.03 1.90 1oqaA15 PRO 59 HG3 -0.99 0.03 0.10 -0.04 2.03 1.14 1oqaA15 PRO 59 HD2 -0.18 0.15 0.15 -0.04 3.68 3.76 1oqaA15 PRO 59 HD3 -0.33 0.05 0.13 -0.04 3.65 3.46 1oqaA15 ASP 60 H -0.03 -0.15 0.34 -0.55 8.40 8.02 1oqaA15 ASP 60 HA -0.01 0.06 0.52 -0.75 4.63 4.44 1oqaA15 ASP 60 HB2 -0.00 0.07 -0.43 -0.04 2.71 2.30 1oqaA15 ASP 60 HB3 0.04 0.19 0.11 -0.04 2.70 3.00 1oqaA15 ALA 61 H 0.08 0.30 0.26 -0.55 8.40 8.49 1oqaA15 ALA 61 HA 0.05 0.23 0.90 -0.75 4.34 4.77 1oqaA15 ALA 61 HB3 0.08 0.01 -0.09 -0.04 1.41 1.37 1oqaA15 TRP 62 H 0.17 -0.06 -0.03 -0.55 7.97 7.51 1oqaA15 TRP 62 HA 0.01 0.24 0.90 -0.75 4.62 5.02 1oqaA15 TRP 62 HB2 -0.15 -0.16 0.11 -0.04 3.23 2.99 1oqaA15 TRP 62 HB3 -0.09 0.10 -0.01 -0.04 3.23 3.19 1oqaA15 TRP 62 HD1 0.04 -0.08 0.01 -0.04 7.22 7.14 1oqaA15 TRP 62 HE1 0.30 -0.04 -0.13 -0.04 10.20 10.29 1oqaA15 TRP 62 HE3 0.10 0.10 -0.04 -0.04 7.59 7.72 1oqaA15 TRP 62 HZ2 0.47 0.01 -0.03 -0.04 7.44 7.85 1oqaA15 TRP 62 HZ3 0.11 -0.12 -0.23 -0.04 7.13 6.85 1oqaA15 TRP 62 HH2 0.13 0.09 -0.07 -0.04 7.19 7.29 1oqaA15 THR 63 H 0.12 -0.09 -0.03 -0.55 8.28 7.73 1oqaA15 THR 63 HA 0.05 0.05 0.31 -0.75 4.39 4.05 1oqaA15 THR 63 HB -0.01 0.15 0.01 -0.04 4.32 4.43 1oqaA15 THR 63 HG23 0.01 0.02 -0.04 -0.04 1.22 1.16 1oqaA15 GLU 64 H 0.04 0.20 0.06 -0.55 8.60 8.36 1oqaA15 GLU 64 HA 0.11 0.04 0.81 -0.75 4.29 4.50 1oqaA15 GLU 64 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 1oqaA15 GLU 64 HB3 0.03 -0.01 0.04 -0.04 1.99 2.01 1oqaA15 GLU 64 HG2 0.02 0.01 0.09 -0.04 2.34 2.42 1oqaA15 GLU 64 HG3 0.02 -0.00 0.21 -0.04 2.34 2.53 1oqaA15 ASP 65 H 0.12 0.08 0.03 -0.55 8.40 8.09 1oqaA15 ASP 65 HA 0.03 0.23 0.80 -0.75 4.63 4.93 1oqaA15 ASP 65 HB2 -0.01 -0.04 -0.18 -0.04 2.71 2.45 1oqaA15 ASP 65 HB3 -0.02 0.05 -0.06 -0.04 2.70 2.63 1oqaA15 ASN 66 H 0.09 0.09 0.15 -0.55 8.53 8.31 1oqaA15 ASN 66 HA 0.08 0.18 0.60 -0.75 4.76 4.86 1oqaA15 ASN 66 HB2 0.31 -0.02 0.04 -0.04 2.88 3.17 1oqaA15 ASN 66 HB3 0.17 0.06 0.07 -0.04 2.79 3.05 1oqaA15 ASN 66 HD21 0.01 0.05 0.01 -0.04 7.03 7.06 1oqaA15 ASN 66 HD22 -0.07 0.01 -0.02 -0.04 7.74 7.62 1oqaA15 GLY 67 H 0.24 -0.12 -0.11 -0.55 8.43 7.90 1oqaA15 GLY 67 HA2 -0.19 -0.06 0.30 -0.51 4.01 3.54 1oqaA15 GLY 67 HA3 -0.01 0.31 0.73 -0.51 4.01 4.53 1oqaA15 PHE 68 H -0.03 0.15 0.09 -0.55 8.34 8.00 1oqaA15 PHE 68 HA -0.35 0.24 0.70 -0.75 4.62 4.45 1oqaA15 PHE 68 HB2 -0.24 0.01 0.04 -0.04 3.15 2.92 1oqaA15 PHE 68 HB3 -0.19 0.04 0.04 -0.04 3.06 2.91 1oqaA15 PHE 68 HD2 -1.03 0.05 0.02 -0.04 7.28 6.28 1oqaA15 PHE 68 HE2 -0.61 0.05 0.03 -0.04 7.38 6.81 1oqaA15 PHE 68 HZ -0.37 -0.00 0.02 -0.04 7.32 6.93 1oqaA15 HIS 69 H -0.25 0.08 -0.34 -0.55 8.41 7.35 1oqaA15 HIS 69 HA -0.07 0.17 0.68 -0.75 4.63 4.65 1oqaA15 HIS 69 HB2 -0.03 0.07 0.18 -0.04 3.26 3.45 1oqaA15 HIS 69 HB3 0.01 -0.00 0.06 -0.04 3.20 3.23 1oqaA15 HIS 69 HD2 0.02 0.03 0.01 -0.04 6.97 6.98 1oqaA15 HIS 69 HE1 0.02 0.12 -0.04 -0.04 7.75 7.81 1oqaA15 ALA 70 H -0.24 0.25 -0.61 -0.55 8.40 7.25 1oqaA15 ALA 70 HA -0.11 0.06 0.32 -0.75 4.34 3.86 1oqaA15 ALA 70 HB3 -0.03 0.08 -0.02 -0.04 1.41 1.39 1oqaA15 ILE 71 H -0.37 0.20 0.11 -0.55 8.25 7.64 1oqaA15 ILE 71 HA -0.50 0.16 0.53 -0.75 4.18 3.62 1oqaA15 ILE 71 HB -0.38 -0.02 0.19 -0.04 1.89 1.63 1oqaA15 ILE 71 HG12 -0.99 0.09 0.20 -0.04 1.49 0.75 1oqaA15 ILE 71 HG13 -1.45 0.01 0.09 -0.04 1.21 -0.18 1oqaA15 ILE 71 HG23 -0.44 0.01 -0.06 -0.04 0.93 0.40 1oqaA15 ILE 71 HD13 -1.80 -0.00 0.02 -0.04 0.88 -0.95 1oqaA15 GLY 72 H -0.20 0.13 0.08 -0.55 8.43 7.90 1oqaA15 GLY 72 HA2 -0.11 0.13 0.41 -0.51 4.01 3.92 1oqaA15 GLY 72 HA3 -0.11 0.07 0.30 -0.51 4.01 3.76 1oqaA15 GLN 73 H -0.12 -0.10 -0.64 -0.55 8.47 7.05 1oqaA15 GLN 73 HA -0.06 0.15 0.47 -0.75 4.36 4.17 1oqaA15 GLN 73 HB2 -0.08 -0.12 -0.01 -0.04 2.15 1.90 1oqaA15 GLN 73 HB3 -0.07 0.09 -0.09 -0.04 2.02 1.91 1oqaA15 GLN 73 HG2 -0.04 0.05 0.07 -0.04 2.40 2.44 1oqaA15 GLN 73 HG3 -0.05 -0.02 -0.00 -0.04 2.39 2.27 1oqaA15 GLN 73 HE21 -0.06 -0.02 -0.01 -0.04 6.97 6.85 1oqaA15 GLN 73 HE22 -0.06 -0.00 0.00 -0.04 7.69 7.59 1oqaA15 MET 74 H -0.12 0.17 -0.38 -0.55 8.47 7.59 1oqaA15 MET 74 HA -0.03 0.11 0.73 -0.75 4.52 4.58 1oqaA15 MET 74 HB2 -0.16 0.23 0.28 -0.04 2.15 2.46 1oqaA15 MET 74 HB3 -0.08 -0.12 0.00 -0.04 2.03 1.79 1oqaA15 MET 74 HG2 -0.02 0.02 0.03 -0.04 2.63 2.62 1oqaA15 MET 74 HG3 -0.04 0.03 0.02 -0.04 2.56 2.53 1oqaA15 MET 74 HE3 0.06 -0.01 -0.01 -0.04 2.10 2.10 1oqaA15 CYS 75 H -0.08 0.43 0.03 -0.55 8.50 8.34 1oqaA15 CYS 75 HA 0.08 0.10 0.82 -0.75 4.58 4.82 1oqaA15 CYS 75 HB2 0.18 -0.10 0.04 -0.04 2.97 3.05 1oqaA15 CYS 75 HB3 0.01 -0.05 -0.00 -0.04 2.97 2.89 1oqaA15 GLU 76 H 0.21 0.09 0.01 -0.55 8.60 8.36 1oqaA15 GLU 76 HA -0.01 0.29 0.84 -0.75 4.29 4.66 1oqaA15 GLU 76 HB2 0.10 -0.03 -0.03 -0.04 2.09 2.09 1oqaA15 GLU 76 HB3 0.05 0.00 0.15 -0.04 1.99 2.16 1oqaA15 GLU 76 HG2 -0.01 -0.00 0.06 -0.04 2.34 2.35 1oqaA15 GLU 76 HG3 0.01 0.06 -0.07 -0.04 2.34 2.31 1oqaA15 ALA 77 H -0.04 0.17 -0.29 -0.55 8.40 7.69 1oqaA15 ALA 77 HA -0.24 0.24 0.58 -0.75 4.34 4.17 1oqaA15 ALA 77 HB3 -0.61 -0.02 -0.42 -0.04 1.41 0.32 1oqaA15 PRO 78 HA -0.13 0.05 0.46 -0.51 4.44 4.31 1oqaA15 PRO 78 HB2 -0.22 -0.01 0.01 -0.04 2.28 2.02 1oqaA15 PRO 78 HB3 -0.16 0.04 0.09 -0.04 2.02 1.95 1oqaA15 PRO 78 HG2 -0.30 -0.11 0.28 -0.04 2.03 1.86 1oqaA15 PRO 78 HG3 -0.22 0.07 0.15 -0.04 2.03 1.99 1oqaA15 PRO 78 HD2 -0.30 0.24 0.18 -0.04 3.68 3.76 1oqaA15 PRO 78 HD3 -0.20 0.16 0.19 -0.04 3.65 3.76 1oqaA15 VAL 79 H -0.11 0.16 0.25 -0.55 8.24 7.99 1oqaA15 VAL 79 HA -0.06 0.18 0.57 -0.75 4.13 4.06 1oqaA15 VAL 79 HB -0.09 -0.01 0.17 -0.04 2.12 2.14 1oqaA15 VAL 79 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.72 1oqaA15 VAL 79 HG23 -0.12 0.01 -0.07 -0.04 0.95 0.73 1oqaA15 VAL 80 H -0.03 0.57 0.49 -0.55 8.24 8.72 1oqaA15 VAL 80 HA 0.01 0.19 1.09 -0.75 4.13 4.66 1oqaA15 VAL 80 HB 0.09 -0.03 0.22 -0.04 2.12 2.35 1oqaA15 VAL 80 HG13 -0.18 -0.03 -0.45 -0.04 0.97 0.27 1oqaA15 VAL 80 HG23 -0.19 0.01 -0.05 -0.04 0.95 0.68 1oqaA15 THR 81 H 0.15 0.56 0.38 -0.55 8.28 8.82 1oqaA15 THR 81 HA 0.07 0.41 0.96 -0.75 4.39 5.08 1oqaA15 THR 81 HB 0.08 -0.01 0.23 -0.04 4.32 4.57 1oqaA15 THR 81 HG23 0.07 0.05 -0.03 -0.04 1.22 1.27 1oqaA15 ARG 82 H 0.25 0.41 0.32 -0.55 8.46 8.89 1oqaA15 ARG 82 HA 0.28 0.05 0.36 -0.75 4.34 4.27 1oqaA15 ARG 82 HB2 0.13 0.00 0.02 -0.04 1.90 2.01 1oqaA15 ARG 82 HB3 0.40 0.04 0.10 -0.04 1.80 2.29 1oqaA15 ARG 82 HG2 0.49 0.04 0.07 -0.04 1.67 2.23 1oqaA15 ARG 82 HG3 0.20 -0.10 0.17 -0.04 1.67 1.90 1oqaA15 ARG 82 HD2 0.10 -0.01 -0.08 -0.04 3.22 3.19 1oqaA15 ARG 82 HD3 0.15 0.02 -0.02 -0.04 3.22 3.33 1oqaA15 GLU 83 H 0.07 0.08 -0.54 -0.55 8.60 7.66 1oqaA15 GLU 83 HA -0.10 0.05 0.32 -0.75 4.29 3.81 1oqaA15 GLU 83 HB2 -0.09 0.01 0.05 -0.04 2.09 2.02 1oqaA15 GLU 83 HB3 -0.40 0.08 -0.02 -0.04 1.99 1.61 1oqaA15 GLU 83 HG2 0.02 0.05 0.03 -0.04 2.34 2.41 1oqaA15 GLU 83 HG3 0.04 -0.09 0.04 -0.04 2.34 2.29 1oqaA15 TRP 84 H -0.00 0.46 -0.27 -0.55 7.97 7.62 1oqaA15 TRP 84 HA -0.50 0.08 0.33 -0.75 4.62 3.77 1oqaA15 TRP 84 HB2 0.06 0.02 0.04 -0.04 3.23 3.31 1oqaA15 TRP 84 HB3 0.00 -0.00 0.05 -0.04 3.23 3.24 1oqaA15 TRP 84 HD1 0.33 0.02 -0.49 -0.04 7.22 7.04 1oqaA15 TRP 84 HE1 0.13 0.67 -0.25 -0.04 10.20 10.70 1oqaA15 TRP 84 HE3 0.04 -0.08 -0.19 -0.04 7.59 7.32 1oqaA15 TRP 84 HZ2 -0.04 0.09 -0.11 -0.04 7.44 7.33 1oqaA15 TRP 84 HZ3 -0.14 -0.04 -0.17 -0.04 7.13 6.74 1oqaA15 TRP 84 HH2 -1.20 0.00 -0.15 -0.04 7.19 5.80 1oqaA15 VAL 85 H 0.36 0.16 -0.12 -0.55 8.24 8.09 1oqaA15 VAL 85 HA -0.18 0.05 0.29 -0.75 4.13 3.54 1oqaA15 VAL 85 HB 0.12 0.05 0.07 -0.04 2.12 2.32 1oqaA15 VAL 85 HG13 0.04 0.00 -0.09 -0.04 0.97 0.88 1oqaA15 VAL 85 HG23 0.49 0.00 -0.08 -0.04 0.95 1.32 1oqaA15 LEU 86 H -0.07 0.68 -0.30 -0.55 8.37 8.13 1oqaA15 LEU 86 HA -0.13 0.07 0.51 -0.75 4.35 4.04 1oqaA15 LEU 86 HB2 -0.04 0.04 -0.02 -0.04 1.64 1.58 1oqaA15 LEU 86 HB3 -0.09 0.05 0.03 -0.04 1.64 1.59 1oqaA15 LEU 86 HG -0.07 0.02 0.00 -0.04 1.64 1.55 1oqaA15 LEU 86 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.80 1oqaA15 LEU 86 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 1oqaA15 ASP 87 H -0.22 0.86 0.12 -0.55 8.40 8.62 1oqaA15 ASP 87 HA -0.12 -0.00 0.39 -0.75 4.63 4.14 1oqaA15 ASP 87 HB2 -0.17 -0.04 0.14 -0.04 2.71 2.60 1oqaA15 ASP 87 HB3 -0.26 0.03 0.12 -0.04 2.70 2.55 1oqaA15 SER 88 H -0.37 0.49 -0.45 -0.55 8.46 7.58 1oqaA15 SER 88 HA -0.30 0.24 0.58 -0.75 4.49 4.26 1oqaA15 SER 88 HB2 -0.65 0.00 0.07 -0.04 3.95 3.33 1oqaA15 SER 88 HB3 -0.61 -0.09 -0.12 -0.04 3.93 3.07 1oqaA15 VAL 89 H -0.35 0.47 -0.08 -0.55 8.24 7.72 1oqaA15 VAL 89 HA -0.59 0.05 0.45 -0.75 4.13 3.29 1oqaA15 VAL 89 HB -0.32 0.01 0.13 -0.04 2.12 1.90 1oqaA15 VAL 89 HG13 -0.56 0.01 0.03 -0.04 0.97 0.41 1oqaA15 VAL 89 HG23 -0.32 -0.01 -0.08 -0.04 0.95 0.50 1oqaA15 ALA 90 H -0.25 0.62 -0.22 -0.55 8.40 8.00 1oqaA15 ALA 90 HA -0.19 0.03 0.44 -0.75 4.34 3.86 1oqaA15 ALA 90 HB3 -0.11 -0.02 0.04 -0.04 1.41 1.27 1oqaA15 LEU 91 H -0.15 0.34 -0.17 -0.55 8.37 7.84 1oqaA15 LEU 91 HA -0.05 0.13 0.70 -0.75 4.35 4.37 1oqaA15 LEU 91 HB2 -0.04 -0.10 0.03 -0.04 1.64 1.49 1oqaA15 LEU 91 HB3 -0.06 0.15 0.05 -0.04 1.64 1.73 1oqaA15 LEU 91 HG -0.01 0.03 0.15 -0.04 1.64 1.77 1oqaA15 LEU 91 HD13 -0.01 -0.03 0.00 -0.04 0.93 0.85 1oqaA15 LEU 91 HD23 -0.02 -0.00 -0.17 -0.04 0.89 0.66 1oqaA15 TYR 92 H -0.23 0.01 -0.65 -0.55 8.29 6.88 1oqaA15 TYR 92 HA -0.25 -0.01 0.40 -0.75 4.56 3.94 1oqaA15 TYR 92 HB2 -0.12 -0.00 -0.42 -0.04 3.06 2.47 1oqaA15 TYR 92 HB3 -0.13 -0.04 0.20 -0.04 2.98 2.97 1oqaA15 TYR 92 HD2 -0.19 -0.07 -0.00 -0.04 7.15 6.84 1oqaA15 TYR 92 HE2 -0.17 -0.06 0.04 -0.04 6.85 6.62 1oqaA15 GLN 93 H -0.19 0.33 0.07 -0.55 8.47 8.13 1oqaA15 GLN 93 HA -0.07 0.03 0.40 -0.75 4.36 3.97 1oqaA15 GLN 93 HB2 -0.03 0.22 -0.61 -0.04 2.15 1.69 1oqaA15 GLN 93 HB3 -0.04 -0.12 -0.18 -0.04 2.02 1.64 1oqaA15 GLN 93 HG2 0.00 -0.07 -0.08 -0.04 2.40 2.20 1oqaA15 GLN 93 HG3 -0.02 0.01 0.15 -0.04 2.39 2.49 1oqaA15 GLN 93 HE21 -0.02 0.03 0.09 -0.04 6.97 7.03 1oqaA15 GLN 93 HE22 -0.01 -0.08 0.04 -0.04 7.69 7.60 1oqaA15 CYS 94 H -0.01 0.25 0.05 -0.55 8.50 8.24 1oqaA15 CYS 94 HA 0.17 -0.04 0.39 -0.75 4.58 4.35 1oqaA15 CYS 94 HB2 0.38 -0.00 0.06 -0.04 2.97 3.37 1oqaA15 CYS 94 HB3 0.38 0.11 0.02 -0.04 2.97 3.44 1oqaA15 GLN 95 H -0.13 0.25 0.29 -0.55 8.47 8.34 1oqaA15 GLN 95 HA 0.14 0.08 0.31 -0.75 4.36 4.14 1oqaA15 GLN 95 HB2 0.13 -0.06 -0.07 -0.04 2.15 2.12 1oqaA15 GLN 95 HB3 0.29 -0.08 0.05 -0.04 2.02 2.25 1oqaA15 GLN 95 HG2 -0.14 0.30 0.02 -0.04 2.40 2.54 1oqaA15 GLN 95 HG3 -0.01 -0.07 -0.16 -0.04 2.39 2.10 1oqaA15 GLN 95 HE21 0.14 -0.06 -0.04 -0.04 6.97 6.97 1oqaA15 GLN 95 HE22 0.06 0.01 -0.06 -0.04 7.69 7.66 1oqaA15 GLU 96 H 0.22 0.13 0.10 -0.55 8.60 8.51 1oqaA15 GLU 96 HA 0.20 0.18 0.64 -0.75 4.29 4.56 1oqaA15 GLU 96 HB2 0.04 -0.05 0.06 -0.04 2.09 2.10 1oqaA15 GLU 96 HB3 0.08 0.12 0.09 -0.04 1.99 2.25 1oqaA15 GLU 96 HG2 0.06 0.03 0.15 -0.04 2.34 2.54 1oqaA15 GLU 96 HG3 -0.02 -0.29 0.00 -0.04 2.34 1.99 1oqaA15 LEU 97 H 0.04 0.29 0.15 -0.55 8.37 8.31 1oqaA15 LEU 97 HA -0.02 0.07 0.30 -0.75 4.35 3.95 1oqaA15 LEU 97 HB2 -0.20 0.02 0.08 -0.04 1.64 1.50 1oqaA15 LEU 97 HB3 -0.24 0.04 -0.12 -0.04 1.64 1.28 1oqaA15 LEU 97 HG -1.46 -0.05 -0.07 -0.04 1.64 0.02 1oqaA15 LEU 97 HD13 -0.50 0.02 0.01 -0.04 0.93 0.41 1oqaA15 LEU 97 HD23 -0.60 0.01 -0.05 -0.04 0.89 0.21 1oqaA15 ASP 98 H -0.02 0.09 -0.24 -0.55 8.40 7.68 1oqaA15 ASP 98 HA -0.06 0.10 0.33 -0.75 4.63 4.25 1oqaA15 ASP 98 HB2 -0.04 0.01 0.07 -0.04 2.71 2.70 1oqaA15 ASP 98 HB3 -0.04 0.01 -0.04 -0.04 2.70 2.58 1oqaA15 THR 99 H -0.10 0.24 -0.58 -0.55 8.28 7.29 1oqaA15 THR 99 HA -0.22 0.12 0.51 -0.75 4.39 4.04 1oqaA15 THR 99 HB -0.70 0.14 0.03 -0.04 4.32 3.75 1oqaA15 THR 99 HG23 -0.59 -0.01 0.04 -0.04 1.22 0.63 1oqaA15 TYR 100 H -0.04 0.44 -0.36 -0.55 8.29 7.78 1oqaA15 TYR 100 HA 0.05 0.20 0.80 -0.75 4.56 4.85 1oqaA15 TYR 100 HB2 0.16 0.01 0.14 -0.04 3.06 3.32 1oqaA15 TYR 100 HB3 0.12 -0.18 0.23 -0.04 2.98 3.11 1oqaA15 TYR 100 HD2 0.26 0.03 -0.09 -0.04 7.15 7.31 1oqaA15 TYR 100 HE2 0.13 0.00 -0.10 -0.04 6.85 6.84 1oqaA15 LEU 101 H -0.01 0.22 -0.14 -0.55 8.37 7.89 1oqaA15 LEU 101 HA -0.01 0.21 1.03 -0.75 4.35 4.82 1oqaA15 LEU 101 HB2 -0.05 -0.00 -0.04 -0.04 1.64 1.50 1oqaA15 LEU 101 HB3 -0.05 -0.02 -0.11 -0.04 1.64 1.42 1oqaA15 LEU 101 HG -0.09 0.17 -0.16 -0.04 1.64 1.52 1oqaA15 LEU 101 HD13 -0.11 -0.07 -0.32 -0.04 0.93 0.39 1oqaA15 LEU 101 HD23 -0.08 -0.02 -0.01 -0.04 0.89 0.75 1oqaA15 ILE 102 H -0.02 0.38 0.18 -0.55 8.25 8.24 1oqaA15 ILE 102 HA 0.00 0.10 0.52 -0.75 4.18 4.06 1oqaA15 ILE 102 HB -0.02 -0.07 0.16 -0.04 1.89 1.92 1oqaA15 ILE 102 HG12 0.02 0.01 -0.08 -0.04 1.49 1.40 1oqaA15 ILE 102 HG13 0.01 0.03 -0.09 -0.04 1.21 1.11 1oqaA15 ILE 102 HG23 0.04 0.02 -0.02 -0.04 0.93 0.93 1oqaA15 ILE 102 HD13 0.09 -0.03 -0.08 -0.04 0.88 0.82 1oqaA15 PRO 103 HA -0.03 0.08 0.41 -0.51 4.44 4.38 1oqaA15 PRO 103 HB2 -0.03 -0.06 -0.06 -0.04 2.28 2.09 1oqaA15 PRO 103 HB3 -0.03 0.07 0.05 -0.04 2.02 2.08 1oqaA15 PRO 103 HG2 -0.02 -0.00 -0.07 -0.04 2.03 1.90 1oqaA15 PRO 103 HG3 -0.02 0.05 0.03 -0.04 2.03 2.06 1oqaA15 PRO 103 HD2 -0.01 -0.00 0.21 -0.04 3.68 3.84 1oqaA15 PRO 103 HD3 -0.01 0.46 0.34 -0.04 3.65 4.40 1oqaA15 GLN 104 H -0.03 0.04 0.12 -0.55 8.47 8.05 1oqaA15 GLN 104 HA -0.03 0.20 0.89 -0.75 4.36 4.67 1oqaA15 GLN 104 HB2 -0.04 -0.00 -0.08 -0.04 2.15 1.99 1oqaA15 GLN 104 HB3 -0.04 0.03 0.01 -0.04 2.02 1.98 1oqaA15 GLN 104 HG2 -0.03 0.01 -0.03 -0.04 2.40 2.31 1oqaA15 GLN 104 HG3 -0.04 0.01 0.05 -0.04 2.39 2.38 1oqaA15 GLN 104 HE21 -0.07 -0.02 -0.05 -0.04 6.97 6.79 1oqaA15 GLN 104 HE22 -0.08 -0.05 -0.06 -0.04 7.69 7.46 1oqaA15 ILE 105 H -0.03 0.08 0.14 -0.55 8.25 7.88 1oqaA15 ILE 105 HA -0.05 0.20 0.69 -0.75 4.18 4.27 1oqaA15 ILE 105 HB -0.03 0.07 -0.18 -0.04 1.89 1.71 1oqaA15 ILE 105 HG12 -0.01 0.11 -0.05 -0.04 1.49 1.50 1oqaA15 ILE 105 HG13 -0.08 -0.23 -0.09 -0.04 1.21 0.77 1oqaA15 ILE 105 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 1oqaA15 ILE 105 HD13 -0.05 0.02 0.07 -0.04 0.88 0.87 1oqaA15 PRO 106 HA -0.03 0.07 0.41 -0.51 4.44 4.39 1oqaA15 PRO 106 HB2 -0.17 0.05 -0.02 -0.04 2.28 2.10 1oqaA15 PRO 106 HB3 -0.09 0.04 0.10 -0.04 2.02 2.03 1oqaA15 PRO 106 HG2 -0.50 -0.01 0.12 -0.04 2.03 1.59 1oqaA15 PRO 106 HG3 -0.20 0.07 0.08 -0.04 2.03 1.94 1oqaA15 PRO 106 HD2 -0.13 0.14 0.22 -0.04 3.68 3.87 1oqaA15 PRO 106 HD3 -0.09 0.16 0.10 -0.04 3.65 3.78 1oqaA15 HIS 107 H -0.19 0.11 -0.14 -0.55 8.41 7.65 1oqaA15 HIS 107 HA -0.07 0.09 0.53 -0.75 4.63 4.42 1oqaA15 HIS 107 HB2 -0.04 -0.02 0.16 -0.04 3.26 3.32 1oqaA15 HIS 107 HB3 -0.09 0.08 0.07 -0.04 3.20 3.22 1oqaA15 HIS 107 HD2 -0.00 0.04 -0.12 -0.04 6.97 6.85 1oqaA15 HIS 107 HE1 -0.01 0.00 0.00 -0.04 7.75 7.70 1oqaA15 SER 108 H 0.09 0.29 0.24 -0.55 8.46 8.53 1oqaA15 SER 108 HA -0.04 0.18 0.91 -0.75 4.49 4.78 1oqaA15 SER 108 HB2 -0.03 -0.04 0.03 -0.04 3.95 3.86 1oqaA15 SER 108 HB3 -0.00 0.10 -0.05 -0.04 3.93 3.93 1oqaA15 HIS 109 H 0.16 -0.01 0.18 -0.55 8.41 8.20 1oqaA15 HIS 109 HA -0.28 0.07 0.44 -0.75 4.63 4.11 1oqaA15 HIS 109 HB2 -0.05 -0.11 0.16 -0.04 3.26 3.23 1oqaA15 HIS 109 HB3 -0.06 -0.01 0.14 -0.04 3.20 3.22 1oqaA15 HIS 109 HD2 0.01 -0.01 0.19 -0.04 6.97 7.11 1oqaA15 HIS 109 HE1 0.03 -0.05 -0.05 -0.04 7.75 7.63 1oqaA15 TYR 110 H -0.07 0.03 0.06 -0.55 8.29 7.76 1oqaA15 TYR 110 HA -0.06 0.19 0.26 -0.75 4.56 4.19 1oqaA15 TYR 110 HB2 0.05 -0.01 0.09 -0.04 3.06 3.14 1oqaA15 TYR 110 HB3 -0.01 0.03 0.06 -0.04 2.98 3.03 1oqaA15 TYR 110 HD2 0.02 0.01 0.02 -0.04 7.15 7.16 1oqaA15 TYR 110 HE2 0.01 0.01 0.00 -0.04 6.85 6.83