============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 4 1.040 11.233 31.642 15.666 -99.200 -91.000 TRP6 4 1.020 11.122 31.797 13.312 -99.200 -91.000 PHE 13 1.000 26.109 6.171 8.390 -99.200 -91.000 TYR 15 0.840 30.121 3.611 10.083 -99.200 -91.000 TYR 24 0.840 38.669 19.787 14.702 -99.200 -91.000 HIS 25 0.900 40.048 12.019 15.873 -99.200 -91.000 PHE 31 1.000 24.955 15.312 11.517 -99.200 -91.000 PHE 33 1.000 17.382 17.856 10.805 -99.200 -91.000 TYR 36 0.840 12.167 15.639 23.439 -99.200 -91.000 HIS 61 0.900 23.801 37.846 27.084 -99.200 -91.000 HIS 117 0.900 10.535 34.848 8.316 -99.200 -91.000 TRP 119 1.040 16.904 41.278 13.592 -99.200 -91.000 TRP6 119 1.020 18.998 40.419 14.257 -99.200 -91.000 PHE 140 1.000 20.699 20.455 14.759 -99.200 -91.000 HIS 144 0.900 15.631 19.298 3.175 -99.200 -91.000 PHE 147 1.000 28.072 10.131 3.788 -99.200 -91.000 TRP 164 1.040 7.443 6.575 15.927 -99.200 -91.000 TRP6 164 1.020 6.712 8.424 17.196 -99.200 -91.000 TYR 165 0.840 15.435 6.907 15.959 -99.200 -91.000 HIS 169 0.900 22.799 12.403 29.609 -99.200 -91.000 PHE 180 1.000 35.821 12.995 17.738 -99.200 -91.000 PHE 202 1.000 22.187 3.049 9.185 -99.200 -91.000 PHE 214 1.000 32.763 8.869 30.299 -99.200 -91.000 TRP 223 1.040 19.413 -1.825 32.941 -99.200 -91.000 TRP6 223 1.020 17.701 -3.284 33.727 -99.200 -91.000 TYR 227 0.840 13.638 -3.603 27.724 -99.200 -91.000 PHE 240 1.000 20.494 5.989 17.946 -99.200 -91.000 PHE 243 1.000 11.884 0.767 20.836 -99.200 -91.000 TRP 259 1.040 18.988 3.568 36.671 -99.200 -91.000 TRP6 259 1.020 20.680 2.977 35.121 -99.200 -91.000 PHE 263 1.000 14.522 12.637 24.142 -99.200 -91.000 HIS 274 0.900 15.061 24.344 7.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oj4A1 ARG 2 HA 0.04 0.13 0.34 -0.75 4.34 4.10 1oj4A1 ARG 2 HB2 0.01 0.00 0.03 -0.04 1.90 1.90 1oj4A1 ARG 2 HB3 0.00 0.00 -0.06 -0.04 1.80 1.70 1oj4A1 ARG 2 HG2 0.03 0.03 -0.13 -0.04 1.67 1.57 1oj4A1 ARG 2 HG3 0.03 -0.01 -0.21 -0.04 1.67 1.44 1oj4A1 ARG 2 HD2 0.00 -0.01 -0.11 -0.04 3.22 3.07 1oj4A1 ARG 2 HD3 0.01 -0.05 -0.14 -0.04 3.22 2.99 1oj4A1 THR 3 H 0.10 0.46 0.36 -0.55 8.28 8.65 1oj4A1 THR 3 HA -0.09 0.20 0.97 -0.75 4.39 4.71 1oj4A1 THR 3 HB -0.26 0.05 0.08 -0.04 4.32 4.15 1oj4A1 THR 3 HG23 0.07 0.01 -0.05 -0.04 1.22 1.21 1oj4A1 GLN 4 H -0.35 0.26 0.20 -0.55 8.47 8.03 1oj4A1 GLN 4 HA 0.04 0.26 1.02 -0.75 4.36 4.93 1oj4A1 GLN 4 HB2 -0.15 0.01 0.06 -0.04 2.15 2.03 1oj4A1 GLN 4 HB3 -0.11 -0.02 -0.12 -0.04 2.02 1.73 1oj4A1 GLN 4 HG2 -0.02 -0.02 -0.15 -0.04 2.40 2.17 1oj4A1 GLN 4 HG3 -0.04 0.01 -0.28 -0.04 2.39 2.04 1oj4A1 GLN 4 HE21 -0.04 -0.02 -0.09 -0.04 6.97 6.78 1oj4A1 GLN 4 HE22 -0.03 -0.01 -0.13 -0.04 7.69 7.48 1oj4A1 TRP 5 H 0.18 0.49 0.31 -0.55 7.97 8.40 1oj4A1 TRP 5 HA -0.10 0.27 1.00 -0.75 4.62 5.04 1oj4A1 TRP 5 HB2 -0.11 -0.10 0.04 -0.04 3.23 3.02 1oj4A1 TRP 5 HB3 -0.12 0.11 0.02 -0.04 3.23 3.19 1oj4A1 TRP 5 HD1 -0.09 0.15 -0.22 -0.04 7.22 7.02 1oj4A1 TRP 5 HE1 -0.08 -0.04 -0.14 -0.04 10.20 9.89 1oj4A1 TRP 5 HE3 -0.17 0.04 0.00 -0.04 7.59 7.43 1oj4A1 TRP 5 HZ2 -0.04 -0.01 -0.02 -0.04 7.44 7.33 1oj4A1 TRP 5 HZ3 -0.27 0.05 -0.06 -0.04 7.13 6.81 1oj4A1 TRP 5 HH2 -0.40 0.01 -0.01 -0.04 7.19 6.76 1oj4A1 PRO 6 HA -0.03 0.08 0.52 -0.51 4.44 4.51 1oj4A1 PRO 6 HB2 -0.02 -0.07 -0.24 -0.04 2.28 1.91 1oj4A1 PRO 6 HB3 -0.04 -0.01 -0.06 -0.04 2.02 1.88 1oj4A1 PRO 6 HG2 -0.05 0.26 -0.09 -0.04 2.03 2.11 1oj4A1 PRO 6 HG3 -0.07 0.02 -0.00 -0.04 2.03 1.94 1oj4A1 PRO 6 HD2 0.07 0.14 0.24 -0.04 3.68 4.10 1oj4A1 PRO 6 HD3 -0.09 0.24 0.29 -0.04 3.65 4.05 1oj4A1 SER 7 H -0.05 0.48 0.04 -0.55 8.46 8.38 1oj4A1 SER 7 HA -0.10 0.20 0.60 -0.75 4.49 4.44 1oj4A1 SER 7 HB2 -0.07 0.04 -0.25 -0.04 3.95 3.62 1oj4A1 SER 7 HB3 -0.09 -0.21 0.06 -0.04 3.93 3.65 1oj4A1 PRO 8 HA 0.04 0.08 0.37 -0.51 4.44 4.42 1oj4A1 PRO 8 HB2 0.23 0.23 0.17 -0.04 2.28 2.87 1oj4A1 PRO 8 HB3 0.06 -0.03 0.17 -0.04 2.02 2.17 1oj4A1 PRO 8 HG2 0.23 0.06 0.02 -0.04 2.03 2.29 1oj4A1 PRO 8 HG3 -0.06 -0.12 0.07 -0.04 2.03 1.88 1oj4A1 PRO 8 HD2 -0.05 0.17 0.04 -0.04 3.68 3.79 1oj4A1 PRO 8 HD3 -0.03 0.05 -0.23 -0.04 3.65 3.40 1oj4A1 ALA 9 H 0.18 0.50 0.43 -0.55 8.40 8.96 1oj4A1 ALA 9 HA 0.21 0.14 0.75 -0.75 4.34 4.69 1oj4A1 ALA 9 HB3 0.22 -0.02 0.15 -0.04 1.41 1.72 1oj4A1 LYS 10 H 0.30 0.57 0.27 -0.55 8.42 9.01 1oj4A1 LYS 10 HA 0.09 0.20 0.78 -0.75 4.32 4.64 1oj4A1 LYS 10 HB2 -0.03 0.01 0.03 -0.04 1.87 1.84 1oj4A1 LYS 10 HB3 -0.10 0.02 -0.10 -0.04 1.79 1.57 1oj4A1 LYS 10 HG2 0.08 -0.04 -0.17 -0.04 1.46 1.28 1oj4A1 LYS 10 HG3 0.39 0.12 -0.20 -0.04 1.46 1.73 1oj4A1 LYS 10 HD2 0.04 0.06 -0.68 -0.04 1.69 1.06 1oj4A1 LYS 10 HD3 0.11 0.01 -0.35 -0.04 1.68 1.41 1oj4A1 LYS 10 HE2 0.31 -0.02 -0.21 -0.04 2.99 3.03 1oj4A1 LYS 10 HE3 0.21 -0.14 -0.53 -0.04 2.99 2.48 1oj4A1 LEU 11 H -0.20 0.60 0.30 -0.55 8.37 8.53 1oj4A1 LEU 11 HA -0.21 0.18 0.70 -0.75 4.35 4.26 1oj4A1 LEU 11 HB2 -0.60 -0.01 -0.05 -0.04 1.64 0.94 1oj4A1 LEU 11 HB3 -0.84 0.06 -0.19 -0.04 1.64 0.63 1oj4A1 LEU 11 HG -0.42 -0.03 -0.36 -0.04 1.64 0.79 1oj4A1 LEU 11 HD13 -1.63 0.00 -0.20 -0.04 0.93 -0.94 1oj4A1 LEU 11 HD23 -0.27 0.05 -0.09 -0.04 0.89 0.54 1oj4A1 ASN 12 H -0.21 0.10 0.10 -0.55 8.53 7.98 1oj4A1 ASN 12 HA -0.57 0.35 0.99 -0.75 4.76 4.78 1oj4A1 ASN 12 HB2 -0.20 -0.12 0.21 -0.04 2.88 2.73 1oj4A1 ASN 12 HB3 -0.40 0.17 0.08 -0.04 2.79 2.60 1oj4A1 ASN 12 HD21 -0.65 -0.03 -0.09 -0.04 7.03 6.22 1oj4A1 ASN 12 HD22 -0.97 0.06 -0.05 -0.04 7.74 6.74 1oj4A1 LEU 13 H -0.41 0.56 0.13 -0.55 8.37 8.09 1oj4A1 LEU 13 HA -0.03 0.04 0.31 -0.75 4.35 3.92 1oj4A1 LEU 13 HB2 -0.37 -0.03 0.01 -0.04 1.64 1.20 1oj4A1 LEU 13 HB3 0.18 0.01 -0.02 -0.04 1.64 1.77 1oj4A1 LEU 13 HG -0.25 0.04 -0.12 -0.04 1.64 1.26 1oj4A1 LEU 13 HD13 0.06 0.00 -0.13 -0.04 0.93 0.83 1oj4A1 LEU 13 HD23 -0.30 -0.02 -0.16 -0.04 0.89 0.37 1oj4A1 PHE 14 H -0.61 0.14 -0.02 -0.55 8.34 7.30 1oj4A1 PHE 14 HA -0.25 0.20 0.35 -0.75 4.62 4.17 1oj4A1 PHE 14 HB2 -0.55 0.03 0.22 -0.04 3.15 2.81 1oj4A1 PHE 14 HB3 -0.52 0.09 -0.02 -0.04 3.06 2.57 1oj4A1 PHE 14 HD2 -1.21 0.08 -0.32 -0.04 7.28 5.79 1oj4A1 PHE 14 HE2 -0.03 -0.00 -0.38 -0.04 7.38 6.93 1oj4A1 PHE 14 HZ 0.25 -0.03 -0.21 -0.04 7.32 7.29 1oj4A1 LEU 15 H -0.46 0.65 0.35 -0.55 8.37 8.37 1oj4A1 LEU 15 HA -0.15 0.17 0.81 -0.75 4.35 4.43 1oj4A1 LEU 15 HB2 -0.19 0.08 -0.12 -0.04 1.64 1.36 1oj4A1 LEU 15 HB3 -0.16 -0.13 0.17 -0.04 1.64 1.48 1oj4A1 LEU 15 HG -0.07 -0.11 -0.16 -0.04 1.64 1.25 1oj4A1 LEU 15 HD13 -0.04 0.03 -0.09 -0.04 0.93 0.79 1oj4A1 LEU 15 HD23 -0.11 0.03 -0.08 -0.04 0.89 0.69 1oj4A1 TYR 16 H 0.01 0.72 0.34 -0.55 8.29 8.81 1oj4A1 TYR 16 HA 0.03 0.06 0.99 -0.75 4.56 4.90 1oj4A1 TYR 16 HB2 0.04 0.00 0.10 -0.04 3.06 3.16 1oj4A1 TYR 16 HB3 0.02 0.04 -0.04 -0.04 2.98 2.95 1oj4A1 TYR 16 HD2 -0.06 -0.01 -0.04 -0.04 7.15 7.00 1oj4A1 TYR 16 HE2 -0.71 0.00 -0.08 -0.04 6.85 6.03 1oj4A1 ILE 17 H 0.16 0.15 0.12 -0.55 8.25 8.13 1oj4A1 ILE 17 HA 0.16 0.00 0.91 -0.75 4.18 4.49 1oj4A1 ILE 17 HB 0.12 0.13 0.16 -0.04 1.89 2.27 1oj4A1 ILE 17 HG12 0.07 -0.19 -0.08 -0.04 1.49 1.24 1oj4A1 ILE 17 HG13 0.04 0.00 -0.05 -0.04 1.21 1.16 1oj4A1 ILE 17 HG23 0.25 0.00 0.00 -0.04 0.93 1.14 1oj4A1 ILE 17 HD13 0.20 0.01 -0.20 -0.04 0.88 0.84 1oj4A1 THR 18 H 0.12 0.63 0.17 -0.55 8.28 8.65 1oj4A1 THR 18 HA 0.08 0.23 0.58 -0.75 4.39 4.52 1oj4A1 THR 18 HB 0.06 -0.03 -0.02 -0.04 4.32 4.28 1oj4A1 THR 18 HG23 0.10 0.03 -0.34 -0.04 1.22 0.97 1oj4A1 GLY 19 H 0.11 0.25 0.13 -0.55 8.43 8.37 1oj4A1 GLY 19 HA2 0.05 0.31 0.40 -0.51 4.01 4.25 1oj4A1 GLY 19 HA3 0.03 0.04 0.54 -0.51 4.01 4.11 1oj4A1 GLN 20 H -0.03 0.26 0.18 -0.55 8.47 8.34 1oj4A1 GLN 20 HA -0.20 0.19 1.03 -0.75 4.36 4.63 1oj4A1 GLN 20 HB2 -0.13 -0.06 -0.04 -0.04 2.15 1.88 1oj4A1 GLN 20 HB3 -0.13 0.02 0.00 -0.04 2.02 1.88 1oj4A1 GLN 20 HG2 -0.45 0.07 -0.24 -0.04 2.40 1.75 1oj4A1 GLN 20 HG3 -1.24 -0.03 -0.12 -0.04 2.39 0.96 1oj4A1 GLN 20 HE21 -0.03 -0.06 0.02 -0.04 6.97 6.85 1oj4A1 GLN 20 HE22 -0.23 0.48 0.15 -0.04 7.69 8.05 1oj4A1 ARG 21 H -0.06 0.75 0.17 -0.55 8.46 8.77 1oj4A1 ARG 21 HA -0.02 0.09 0.51 -0.75 4.34 4.16 1oj4A1 ARG 21 HB2 0.02 -0.02 0.01 -0.04 1.90 1.86 1oj4A1 ARG 21 HB3 -0.01 -0.14 0.08 -0.04 1.80 1.69 1oj4A1 ARG 21 HG2 -0.01 0.02 -0.06 -0.04 1.67 1.58 1oj4A1 ARG 21 HG3 0.02 0.07 -0.19 -0.04 1.67 1.53 1oj4A1 ARG 21 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 1oj4A1 ARG 21 HD3 -0.03 -0.01 -0.07 -0.04 3.22 3.06 1oj4A1 ALA 22 H -0.01 0.13 0.15 -0.55 8.40 8.13 1oj4A1 ALA 22 HA -0.01 0.14 0.35 -0.75 4.34 4.07 1oj4A1 ALA 22 HB3 -0.01 0.01 0.10 -0.04 1.41 1.48 1oj4A1 ASP 23 H 0.00 -0.02 -0.32 -0.55 8.40 7.51 1oj4A1 ASP 23 HA 0.02 0.24 0.71 -0.75 4.63 4.84 1oj4A1 ASP 23 HB2 0.04 0.06 0.15 -0.04 2.71 2.92 1oj4A1 ASP 23 HB3 -0.00 0.00 0.03 -0.04 2.70 2.69 1oj4A1 GLY 24 H -0.01 0.55 -0.45 -0.55 8.43 7.97 1oj4A1 GLY 24 HA2 -0.08 0.08 0.26 -0.51 4.01 3.76 1oj4A1 GLY 24 HA3 -0.01 0.12 0.49 -0.51 4.01 4.11 1oj4A1 TYR 25 H 0.18 -0.05 -0.50 -0.55 8.29 7.37 1oj4A1 TYR 25 HA -0.10 0.11 0.48 -0.75 4.56 4.30 1oj4A1 TYR 25 HB2 -0.07 -0.11 0.01 -0.04 3.06 2.85 1oj4A1 TYR 25 HB3 -0.08 0.04 -0.12 -0.04 2.98 2.78 1oj4A1 TYR 25 HD2 -0.07 0.05 -0.01 -0.04 7.15 7.08 1oj4A1 TYR 25 HE2 -0.03 0.01 0.01 -0.04 6.85 6.79 1oj4A1 HIS 26 H -0.13 0.13 0.19 -0.55 8.41 8.05 1oj4A1 HIS 26 HA -0.02 0.22 1.05 -0.75 4.63 5.13 1oj4A1 HIS 26 HB2 -0.37 -0.10 0.12 -0.04 3.26 2.87 1oj4A1 HIS 26 HB3 0.04 0.05 0.06 -0.04 3.20 3.32 1oj4A1 HIS 26 HD2 0.11 -0.04 -0.05 -0.04 6.97 6.95 1oj4A1 HIS 26 HE1 0.05 0.10 0.04 -0.04 7.75 7.90 1oj4A1 THR 27 H 0.06 0.40 0.11 -0.55 8.28 8.30 1oj4A1 THR 27 HA 0.05 0.20 0.67 -0.75 4.39 4.56 1oj4A1 THR 27 HB 0.04 0.05 0.01 -0.04 4.32 4.38 1oj4A1 THR 27 HG23 0.02 -0.03 -0.21 -0.04 1.22 0.96 1oj4A1 LEU 28 H 0.05 0.70 0.30 -0.55 8.37 8.87 1oj4A1 LEU 28 HA 0.10 0.18 1.09 -0.75 4.35 4.98 1oj4A1 LEU 28 HB2 0.02 -0.02 -0.28 -0.04 1.64 1.32 1oj4A1 LEU 28 HB3 0.06 -0.01 -0.06 -0.04 1.64 1.60 1oj4A1 LEU 28 HG 0.07 0.10 -0.24 -0.04 1.64 1.53 1oj4A1 LEU 28 HD13 0.09 -0.02 -0.20 -0.04 0.93 0.76 1oj4A1 LEU 28 HD23 0.18 0.01 -0.33 -0.04 0.89 0.71 1oj4A1 GLN 29 H 0.13 0.55 0.29 -0.55 8.47 8.88 1oj4A1 GLN 29 HA -0.11 0.30 0.79 -0.75 4.36 4.59 1oj4A1 GLN 29 HB2 0.31 -0.06 0.14 -0.04 2.15 2.50 1oj4A1 GLN 29 HB3 0.46 0.02 0.05 -0.04 2.02 2.52 1oj4A1 GLN 29 HG2 0.14 0.07 0.15 -0.04 2.40 2.71 1oj4A1 GLN 29 HG3 0.14 -0.05 -0.26 -0.04 2.39 2.18 1oj4A1 GLN 29 HE21 0.20 0.34 0.10 -0.04 6.97 7.57 1oj4A1 GLN 29 HE22 0.34 -0.03 0.02 -0.04 7.69 7.98 1oj4A1 THR 30 H -0.30 0.65 0.33 -0.55 8.28 8.41 1oj4A1 THR 30 HA -0.10 0.17 0.74 -0.75 4.39 4.45 1oj4A1 THR 30 HB -0.15 -0.09 -0.17 -0.04 4.32 3.87 1oj4A1 THR 30 HG23 -0.27 0.01 -0.12 -0.04 1.22 0.79 1oj4A1 LEU 31 H -0.92 0.39 0.30 -0.55 8.37 7.60 1oj4A1 LEU 31 HA -0.33 0.29 1.15 -0.75 4.35 4.71 1oj4A1 LEU 31 HB2 -1.18 0.01 -0.09 -0.04 1.64 0.33 1oj4A1 LEU 31 HB3 -1.46 -0.13 0.12 -0.04 1.64 0.13 1oj4A1 LEU 31 HG -0.33 -0.01 -0.30 -0.04 1.64 0.96 1oj4A1 LEU 31 HD13 -0.06 0.03 -0.15 -0.04 0.93 0.70 1oj4A1 LEU 31 HD23 -0.19 0.00 -0.12 -0.04 0.89 0.54 1oj4A1 PHE 32 H -0.04 0.76 0.38 -0.55 8.34 8.88 1oj4A1 PHE 32 HA -0.35 0.29 1.04 -0.75 4.62 4.85 1oj4A1 PHE 32 HB2 -0.36 0.00 0.21 -0.04 3.15 2.96 1oj4A1 PHE 32 HB3 -0.56 0.02 -0.08 -0.04 3.06 2.39 1oj4A1 PHE 32 HD2 -0.30 0.10 -0.09 -0.04 7.28 6.95 1oj4A1 PHE 32 HE2 -0.15 -0.04 -0.13 -0.04 7.38 7.02 1oj4A1 PHE 32 HZ -0.10 -0.05 -0.13 -0.04 7.32 7.00 1oj4A1 GLN 33 H -0.28 0.48 0.37 -0.55 8.47 8.49 1oj4A1 GLN 33 HA -0.33 0.13 0.70 -0.75 4.36 4.11 1oj4A1 GLN 33 HB2 -0.13 0.02 -0.13 -0.04 2.15 1.86 1oj4A1 GLN 33 HB3 -0.20 -0.06 0.01 -0.04 2.02 1.72 1oj4A1 GLN 33 HG2 -0.03 0.15 -0.08 -0.04 2.40 2.40 1oj4A1 GLN 33 HG3 -0.04 0.01 -0.14 -0.04 2.39 2.18 1oj4A1 GLN 33 HE21 0.08 0.42 -0.22 -0.04 6.97 7.20 1oj4A1 GLN 33 HE22 0.03 -0.02 -0.25 -0.04 7.69 7.41 1oj4A1 PHE 34 H -0.17 0.40 0.18 -0.55 8.34 8.20 1oj4A1 PHE 34 HA 0.02 0.17 0.79 -0.75 4.62 4.84 1oj4A1 PHE 34 HB2 -0.00 0.09 -0.04 -0.04 3.15 3.16 1oj4A1 PHE 34 HB3 0.07 0.06 0.08 -0.04 3.06 3.23 1oj4A1 PHE 34 HD2 0.01 0.10 -0.28 -0.04 7.28 7.06 1oj4A1 PHE 34 HE2 -0.33 -0.01 -0.52 -0.04 7.38 6.48 1oj4A1 PHE 34 HZ -0.21 0.19 -0.31 -0.04 7.32 6.96 1oj4A1 LEU 35 H 0.23 0.63 0.24 -0.55 8.37 8.92 1oj4A1 LEU 35 HA 0.09 0.25 0.87 -0.75 4.35 4.79 1oj4A1 LEU 35 HB2 0.21 -0.01 0.04 -0.04 1.64 1.83 1oj4A1 LEU 35 HB3 0.20 -0.04 -0.14 -0.04 1.64 1.62 1oj4A1 LEU 35 HG 0.01 -0.02 -0.41 -0.04 1.64 1.18 1oj4A1 LEU 35 HD13 0.15 -0.01 -0.21 -0.04 0.93 0.82 1oj4A1 LEU 35 HD23 -0.06 0.02 -0.31 -0.04 0.89 0.49 1oj4A1 ASP 36 H 0.04 0.72 0.18 -0.55 8.40 8.79 1oj4A1 ASP 36 HA 0.06 0.09 0.64 -0.75 4.63 4.66 1oj4A1 ASP 36 HB2 -0.03 0.06 0.09 -0.04 2.71 2.79 1oj4A1 ASP 36 HB3 -0.02 -0.13 0.28 -0.04 2.70 2.79 1oj4A1 TYR 37 H 0.14 0.61 -0.16 -0.55 8.29 8.34 1oj4A1 TYR 37 HA -0.03 0.08 0.57 -0.75 4.56 4.42 1oj4A1 TYR 37 HB2 0.05 0.14 -0.28 -0.04 3.06 2.93 1oj4A1 TYR 37 HB3 0.06 -0.09 -0.25 -0.04 2.98 2.66 1oj4A1 TYR 37 HD2 -0.17 -0.01 -0.21 -0.04 7.15 6.71 1oj4A1 TYR 37 HE2 -0.48 -0.01 -0.10 -0.04 6.85 6.22 1oj4A1 GLY 38 H -0.52 0.32 0.15 -0.55 8.43 7.84 1oj4A1 GLY 38 HA2 -0.13 -0.00 0.31 -0.51 4.01 3.67 1oj4A1 GLY 38 HA3 -0.07 0.19 0.62 -0.51 4.01 4.24 1oj4A1 ASP 39 H -0.10 0.53 0.28 -0.55 8.40 8.56 1oj4A1 ASP 39 HA -0.13 0.16 0.80 -0.75 4.63 4.70 1oj4A1 ASP 39 HB2 -0.08 0.04 0.03 -0.04 2.71 2.66 1oj4A1 ASP 39 HB3 -0.07 0.08 0.12 -0.04 2.70 2.78 1oj4A1 THR 40 H -0.07 0.42 0.33 -0.55 8.28 8.41 1oj4A1 THR 40 HA -0.03 0.00 0.83 -0.75 4.39 4.44 1oj4A1 THR 40 HB -0.06 0.00 0.16 -0.04 4.32 4.38 1oj4A1 THR 40 HG23 -0.03 -0.02 -0.20 -0.04 1.22 0.93 1oj4A1 ILE 41 H 0.05 0.81 0.27 -0.55 8.25 8.83 1oj4A1 ILE 41 HA -0.00 0.20 1.18 -0.75 4.18 4.80 1oj4A1 ILE 41 HB 0.02 0.09 0.06 -0.04 1.89 2.02 1oj4A1 ILE 41 HG12 -0.05 -0.02 -0.07 -0.04 1.49 1.31 1oj4A1 ILE 41 HG13 -0.04 -0.13 -0.36 -0.04 1.21 0.64 1oj4A1 ILE 41 HG23 -0.06 0.01 -0.19 -0.04 0.93 0.65 1oj4A1 ILE 41 HD13 -0.09 -0.00 -0.08 -0.04 0.88 0.67 1oj4A1 SER 42 H 0.02 0.60 0.35 -0.55 8.46 8.89 1oj4A1 SER 42 HA 0.13 0.44 1.20 -0.75 4.49 5.50 1oj4A1 SER 42 HB2 0.02 -0.13 0.05 -0.04 3.95 3.85 1oj4A1 SER 42 HB3 0.03 0.07 -0.04 -0.04 3.93 3.95 1oj4A1 ILE 43 H 0.15 0.65 0.38 -0.55 8.25 8.88 1oj4A1 ILE 43 HA 0.01 0.29 1.16 -0.75 4.18 4.89 1oj4A1 ILE 43 HB 0.12 0.00 0.05 -0.04 1.89 2.03 1oj4A1 ILE 43 HG12 -0.13 0.00 -0.11 -0.04 1.49 1.21 1oj4A1 ILE 43 HG13 -0.03 -0.10 -0.62 -0.04 1.21 0.42 1oj4A1 ILE 43 HG23 -0.09 -0.00 -0.21 -0.04 0.93 0.58 1oj4A1 ILE 43 HD13 -0.50 0.01 -0.16 -0.04 0.88 0.19 1oj4A1 GLU 44 H 0.03 0.67 0.34 -0.55 8.60 9.09 1oj4A1 GLU 44 HA 0.05 0.17 0.88 -0.75 4.29 4.64 1oj4A1 GLU 44 HB2 0.03 -0.01 -0.01 -0.04 2.09 2.06 1oj4A1 GLU 44 HB3 0.04 -0.10 0.15 -0.04 1.99 2.03 1oj4A1 GLU 44 HG2 0.04 0.17 -0.07 -0.04 2.34 2.45 1oj4A1 GLU 44 HG3 0.04 0.08 0.11 -0.04 2.34 2.52 1oj4A1 LEU 45 H 0.07 0.16 0.13 -0.55 8.37 8.18 1oj4A1 LEU 45 HA 0.15 0.15 0.60 -0.75 4.35 4.50 1oj4A1 LEU 45 HB2 0.10 -0.05 0.10 -0.04 1.64 1.76 1oj4A1 LEU 45 HB3 0.18 0.12 0.09 -0.04 1.64 2.00 1oj4A1 LEU 45 HG 0.09 -0.05 0.04 -0.04 1.64 1.68 1oj4A1 LEU 45 HD13 0.17 0.02 -0.01 -0.04 0.93 1.07 1oj4A1 LEU 45 HD23 0.07 -0.00 -0.04 -0.04 0.89 0.88 1oj4A1 ARG 46 H 0.19 0.54 0.02 -0.55 8.46 8.66 1oj4A1 ARG 46 HA 0.06 0.18 0.80 -0.75 4.34 4.62 1oj4A1 ARG 46 HB2 0.09 -0.04 -0.16 -0.04 1.90 1.75 1oj4A1 ARG 46 HB3 0.05 -0.20 0.05 -0.04 1.80 1.66 1oj4A1 ARG 46 HG2 0.06 0.08 -0.15 -0.04 1.67 1.62 1oj4A1 ARG 46 HG3 0.09 -0.04 -0.32 -0.04 1.67 1.36 1oj4A1 ARG 46 HD2 0.06 0.02 -0.29 -0.04 3.22 2.96 1oj4A1 ARG 46 HD3 0.07 0.14 -0.20 -0.04 3.22 3.20 1oj4A1 ASP 47 H 0.03 0.08 0.12 -0.55 8.40 8.08 1oj4A1 ASP 47 HA -0.00 0.41 0.90 -0.75 4.63 5.18 1oj4A1 ASP 47 HB2 -0.00 0.04 0.15 -0.04 2.71 2.85 1oj4A1 ASP 47 HB3 0.02 0.04 -0.10 -0.04 2.70 2.62 1oj4A1 ASP 48 H 0.01 -0.03 -0.00 -0.55 8.40 7.82 1oj4A1 ASP 48 HA -0.02 0.26 0.89 -0.75 4.63 5.01 1oj4A1 ASP 48 HB2 -0.01 0.04 0.15 -0.04 2.71 2.85 1oj4A1 ASP 48 HB3 -0.00 0.00 0.00 -0.04 2.70 2.66 1oj4A1 GLY 49 H -0.04 0.49 -0.39 -0.55 8.43 7.94 1oj4A1 GLY 49 HA2 -0.12 0.54 -0.15 -0.51 4.01 3.77 1oj4A1 GLY 49 HA3 -0.07 -0.01 0.21 -0.51 4.01 3.62 1oj4A1 ASP 50 H 0.01 -0.13 -0.48 -0.55 8.40 7.26 1oj4A1 ASP 50 HA 0.03 0.17 0.61 -0.75 4.63 4.68 1oj4A1 ASP 50 HB2 0.02 -0.00 -0.07 -0.04 2.71 2.61 1oj4A1 ASP 50 HB3 0.04 -0.06 -0.16 -0.04 2.70 2.49 1oj4A1 ILE 51 H 0.08 0.21 0.13 -0.55 8.25 8.11 1oj4A1 ILE 51 HA 0.13 0.23 0.94 -0.75 4.18 4.73 1oj4A1 ILE 51 HB 0.11 -0.03 0.15 -0.04 1.89 2.08 1oj4A1 ILE 51 HG12 0.12 0.07 -0.22 -0.04 1.49 1.42 1oj4A1 ILE 51 HG13 0.16 0.01 -0.17 -0.04 1.21 1.17 1oj4A1 ILE 51 HG23 0.07 -0.02 -0.15 -0.04 0.93 0.79 1oj4A1 ILE 51 HD13 0.35 0.03 -0.11 -0.04 0.88 1.11 1oj4A1 ARG 52 H 0.10 0.80 0.25 -0.55 8.46 9.06 1oj4A1 ARG 52 HA 0.26 0.16 1.01 -0.75 4.34 5.01 1oj4A1 ARG 52 HB2 0.07 -0.04 0.15 -0.04 1.90 2.04 1oj4A1 ARG 52 HB3 0.07 0.02 -0.05 -0.04 1.80 1.80 1oj4A1 ARG 52 HG2 0.03 0.07 -0.19 -0.04 1.67 1.54 1oj4A1 ARG 52 HG3 0.06 -0.06 -0.40 -0.04 1.67 1.23 1oj4A1 ARG 52 HD2 0.03 -0.00 -0.09 -0.04 3.22 3.12 1oj4A1 ARG 52 HD3 0.02 0.01 -0.06 -0.04 3.22 3.14 1oj4A1 LEU 53 H 0.50 0.18 0.06 -0.55 8.37 8.57 1oj4A1 LEU 53 HA 0.02 0.20 0.81 -0.75 4.35 4.62 1oj4A1 LEU 53 HB2 -0.16 -0.01 0.03 -0.04 1.64 1.46 1oj4A1 LEU 53 HB3 -0.20 -0.02 0.17 -0.04 1.64 1.55 1oj4A1 LEU 53 HG 0.01 -0.02 -0.25 -0.04 1.64 1.33 1oj4A1 LEU 53 HD13 -0.04 0.05 -0.06 -0.04 0.93 0.84 1oj4A1 LEU 53 HD23 -0.10 -0.02 0.00 -0.04 0.89 0.73 1oj4A1 LEU 54 H 0.03 0.84 0.40 -0.55 8.37 9.09 1oj4A1 LEU 54 HA 0.05 0.10 0.41 -0.75 4.35 4.15 1oj4A1 LEU 54 HB2 0.02 -0.01 0.04 -0.04 1.64 1.65 1oj4A1 LEU 54 HB3 0.02 -0.02 0.09 -0.04 1.64 1.69 1oj4A1 LEU 54 HG 0.03 0.09 0.04 -0.04 1.64 1.77 1oj4A1 LEU 54 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.84 1oj4A1 LEU 54 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.74 1oj4A1 THR 55 H 0.02 0.10 -0.11 -0.55 8.28 7.74 1oj4A1 THR 55 HA 0.01 0.00 1.05 -0.75 4.39 4.70 1oj4A1 THR 55 HB -0.00 0.00 0.04 -0.04 4.32 4.31 1oj4A1 THR 55 HG23 0.00 0.02 -0.05 -0.04 1.22 1.14 1oj4A1 PRO 56 HA 0.02 0.06 0.50 -0.51 4.44 4.51 1oj4A1 PRO 56 HB2 0.01 -0.01 -0.05 -0.04 2.28 2.19 1oj4A1 PRO 56 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 1oj4A1 PRO 56 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 1oj4A1 PRO 56 HG3 0.02 0.07 0.06 -0.04 2.03 2.14 1oj4A1 PRO 56 HD2 0.01 0.10 0.24 -0.04 3.68 3.99 1oj4A1 PRO 56 HD3 0.02 0.34 0.26 -0.04 3.65 4.23 1oj4A1 VAL 57 H 0.00 0.22 0.18 -0.55 8.24 8.09 1oj4A1 VAL 57 HA -0.01 0.14 0.80 -0.75 4.13 4.31 1oj4A1 VAL 57 HB -0.01 -0.03 0.12 -0.04 2.12 2.16 1oj4A1 VAL 57 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.81 1oj4A1 VAL 57 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.86 1oj4A1 GLU 58 H -0.00 0.18 0.07 -0.55 8.60 8.30 1oj4A1 GLU 58 HA 0.01 -0.05 0.26 -0.75 4.29 3.75 1oj4A1 GLU 58 HB2 0.00 0.04 0.12 -0.04 2.09 2.21 1oj4A1 GLU 58 HB3 0.00 0.01 0.11 -0.04 1.99 2.07 1oj4A1 GLU 58 HG2 0.01 0.02 -0.05 -0.04 2.34 2.27 1oj4A1 GLU 58 HG3 0.01 0.03 -0.29 -0.04 2.34 2.05 1oj4A1 GLY 59 H 0.01 0.08 0.11 -0.55 8.43 8.09 1oj4A1 GLY 59 HA2 0.01 -0.02 0.32 -0.51 4.01 3.81 1oj4A1 GLY 59 HA3 0.01 0.07 0.36 -0.51 4.01 3.94 1oj4A1 VAL 60 H 0.01 0.55 -0.15 -0.55 8.24 8.10 1oj4A1 VAL 60 HA 0.01 0.15 1.02 -0.75 4.13 4.56 1oj4A1 VAL 60 HB -0.00 -0.01 0.06 -0.04 2.12 2.12 1oj4A1 VAL 60 HG13 -0.00 0.00 -0.22 -0.04 0.97 0.70 1oj4A1 VAL 60 HG23 0.01 0.06 -0.21 -0.04 0.95 0.76 1oj4A1 GLU 61 H 0.02 0.17 0.09 -0.55 8.60 8.33 1oj4A1 GLU 61 HA 0.04 0.11 0.49 -0.75 4.29 4.18 1oj4A1 GLU 61 HB2 0.03 -0.03 0.07 -0.04 2.09 2.12 1oj4A1 GLU 61 HB3 0.05 -0.02 0.08 -0.04 1.99 2.06 1oj4A1 GLU 61 HG2 0.03 0.03 -0.00 -0.04 2.34 2.36 1oj4A1 GLU 61 HG3 0.02 0.04 0.03 -0.04 2.34 2.40 1oj4A1 HIS 62 H 0.14 0.18 0.18 -0.55 8.41 8.36 1oj4A1 HIS 62 HA 0.00 0.08 0.37 -0.75 4.63 4.33 1oj4A1 HIS 62 HB2 0.00 0.04 0.19 -0.04 3.26 3.46 1oj4A1 HIS 62 HB3 0.01 -0.04 0.17 -0.04 3.20 3.29 1oj4A1 HIS 62 HD2 0.00 0.17 0.10 -0.04 6.97 7.20 1oj4A1 HIS 62 HE1 0.01 0.23 0.05 -0.04 7.75 8.00 1oj4A1 GLU 63 H 0.13 0.07 -0.11 -0.55 8.60 8.14 1oj4A1 GLU 63 HA 0.04 0.14 0.41 -0.75 4.29 4.12 1oj4A1 GLU 63 HB2 0.06 -0.04 0.02 -0.04 2.09 2.08 1oj4A1 GLU 63 HB3 0.04 0.07 0.05 -0.04 1.99 2.12 1oj4A1 GLU 63 HG2 0.12 -0.08 0.03 -0.04 2.34 2.38 1oj4A1 GLU 63 HG3 0.06 0.05 0.01 -0.04 2.34 2.42 1oj4A1 ASP 64 H 0.02 0.20 -0.43 -0.55 8.40 7.64 1oj4A1 ASP 64 HA 0.01 0.17 0.65 -0.75 4.63 4.70 1oj4A1 ASP 64 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 1oj4A1 ASP 64 HB3 0.01 -0.01 0.05 -0.04 2.70 2.72 1oj4A1 ASN 65 H -0.04 0.37 -0.21 -0.55 8.53 8.10 1oj4A1 ASN 65 HA -0.03 0.02 0.46 -0.75 4.76 4.45 1oj4A1 ASN 65 HB2 -0.06 0.12 0.00 -0.04 2.88 2.91 1oj4A1 ASN 65 HB3 -0.13 0.00 0.14 -0.04 2.79 2.76 1oj4A1 ASN 65 HD21 -0.04 0.01 0.00 -0.04 7.03 6.96 1oj4A1 ASN 65 HD22 -0.03 0.06 0.01 -0.04 7.74 7.74 1oj4A1 LEU 66 H -0.03 0.15 0.19 -0.55 8.37 8.13 1oj4A1 LEU 66 HA -0.03 0.13 0.34 -0.75 4.35 4.04 1oj4A1 LEU 66 HB2 -0.04 -0.05 0.13 -0.04 1.64 1.64 1oj4A1 LEU 66 HB3 -0.04 0.05 0.04 -0.04 1.64 1.65 1oj4A1 LEU 66 HG -0.01 0.06 0.08 -0.04 1.64 1.74 1oj4A1 LEU 66 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 1oj4A1 LEU 66 HD23 0.00 0.03 0.04 -0.04 0.89 0.91 1oj4A1 ILE 67 H -0.07 0.03 -0.34 -0.55 8.25 7.32 1oj4A1 ILE 67 HA -0.09 0.15 0.34 -0.75 4.18 3.82 1oj4A1 ILE 67 HB -0.10 -0.06 -0.01 -0.04 1.89 1.68 1oj4A1 ILE 67 HG12 -0.09 0.12 -0.11 -0.04 1.49 1.37 1oj4A1 ILE 67 HG13 -0.08 -0.10 -0.10 -0.04 1.21 0.89 1oj4A1 ILE 67 HG23 -0.10 0.02 -0.25 -0.04 0.93 0.57 1oj4A1 ILE 67 HD13 -0.07 0.00 -0.10 -0.04 0.88 0.68 1oj4A1 VAL 68 H -0.12 0.16 -0.22 -0.55 8.24 7.52 1oj4A1 VAL 68 HA -0.08 0.05 0.38 -0.75 4.13 3.73 1oj4A1 VAL 68 HB -0.16 0.23 0.13 -0.04 2.12 2.28 1oj4A1 VAL 68 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.73 1oj4A1 VAL 68 HG23 -0.55 -0.05 -0.02 -0.04 0.95 0.29 1oj4A1 ARG 69 H -0.05 0.50 -0.13 -0.55 8.46 8.23 1oj4A1 ARG 69 HA -0.00 0.04 0.37 -0.75 4.34 4.00 1oj4A1 ARG 69 HB2 -0.02 -0.03 0.02 -0.04 1.90 1.83 1oj4A1 ARG 69 HB3 -0.00 -0.01 -0.03 -0.04 1.80 1.72 1oj4A1 ARG 69 HG2 -0.00 0.00 0.01 -0.04 1.67 1.64 1oj4A1 ARG 69 HG3 -0.02 0.11 -0.19 -0.04 1.67 1.53 1oj4A1 ARG 69 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 1oj4A1 ARG 69 HD3 -0.00 -0.03 -0.17 -0.04 3.22 2.98 1oj4A1 ALA 70 H -0.04 0.49 -0.30 -0.55 8.40 8.00 1oj4A1 ALA 70 HA -0.02 0.03 0.43 -0.75 4.34 4.03 1oj4A1 ALA 70 HB3 -0.06 0.01 0.11 -0.04 1.41 1.42 1oj4A1 ALA 71 H -0.04 0.42 -0.19 -0.55 8.40 8.05 1oj4A1 ALA 71 HA 0.01 0.02 0.30 -0.75 4.34 3.92 1oj4A1 ALA 71 HB3 0.04 -0.00 0.02 -0.04 1.41 1.43 1oj4A1 ARG 72 H 0.04 0.54 -0.18 -0.55 8.46 8.30 1oj4A1 ARG 72 HA 0.08 0.05 0.39 -0.75 4.34 4.11 1oj4A1 ARG 72 HB2 0.03 0.05 0.09 -0.04 1.90 2.03 1oj4A1 ARG 72 HB3 0.03 -0.04 0.02 -0.04 1.80 1.77 1oj4A1 ARG 72 HG2 0.06 -0.03 -0.00 -0.04 1.67 1.66 1oj4A1 ARG 72 HG3 0.04 0.18 0.03 -0.04 1.67 1.88 1oj4A1 ARG 72 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 1oj4A1 ARG 72 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.21 1oj4A1 LEU 73 H 0.03 0.43 -0.25 -0.55 8.37 8.04 1oj4A1 LEU 73 HA 0.02 -0.03 0.37 -0.75 4.35 3.97 1oj4A1 LEU 73 HB2 0.01 -0.01 0.08 -0.04 1.64 1.68 1oj4A1 LEU 73 HB3 0.01 0.10 0.15 -0.04 1.64 1.86 1oj4A1 LEU 73 HG 0.02 0.02 -0.25 -0.04 1.64 1.38 1oj4A1 LEU 73 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.85 1oj4A1 LEU 73 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.73 1oj4A1 LEU 74 H 0.06 0.57 -0.17 -0.55 8.37 8.28 1oj4A1 LEU 74 HA 0.06 -0.02 0.27 -0.75 4.35 3.90 1oj4A1 LEU 74 HB2 0.04 -0.01 0.05 -0.04 1.64 1.68 1oj4A1 LEU 74 HB3 0.17 0.16 0.08 -0.04 1.64 2.01 1oj4A1 LEU 74 HG 0.33 0.00 -0.00 -0.04 1.64 1.93 1oj4A1 LEU 74 HD13 0.08 -0.04 0.02 -0.04 0.93 0.95 1oj4A1 LEU 74 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 1oj4A1 LYS 76 HA -0.01 -0.12 0.33 -0.75 4.32 3.76 1oj4A1 LYS 76 HB2 0.00 0.01 0.12 -0.04 1.87 1.96 1oj4A1 LYS 76 HB3 0.01 0.09 0.10 -0.04 1.79 1.95 1oj4A1 LYS 76 HG2 0.00 -0.01 -0.19 -0.04 1.46 1.22 1oj4A1 LYS 76 HG3 -0.01 -0.07 0.01 -0.04 1.46 1.35 1oj4A1 LYS 76 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 1oj4A1 LYS 76 HD3 0.01 0.02 -0.03 -0.04 1.68 1.63 1oj4A1 LYS 76 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.90 1oj4A1 LYS 76 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.90 1oj4A1 THR 77 H 0.02 0.73 -0.50 -0.55 8.28 7.99 1oj4A1 THR 77 HA 0.01 -0.04 0.35 -0.75 4.39 3.95 1oj4A1 THR 77 HB 0.03 0.03 0.08 -0.04 4.32 4.42 1oj4A1 THR 77 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.10 1oj4A1 ALA 78 H 0.03 0.80 0.17 -0.55 8.40 8.86 1oj4A1 ALA 78 HA 0.02 0.03 0.40 -0.75 4.34 4.03 1oj4A1 ALA 78 HB3 0.04 0.02 -0.09 -0.04 1.41 1.34 1oj4A1 ALA 79 H -0.02 0.28 -0.28 -0.55 8.40 7.83 1oj4A1 ALA 79 HA -0.04 -0.05 0.47 -0.75 4.34 3.96 1oj4A1 ALA 79 HB3 -0.05 0.05 0.05 -0.04 1.41 1.42 1oj4A1 ASP 80 H -0.01 0.52 -0.25 -0.55 8.40 8.11 1oj4A1 ASP 80 HA -0.01 -0.03 0.41 -0.75 4.63 4.25 1oj4A1 ASP 80 HB2 -0.00 0.31 0.19 -0.04 2.71 3.17 1oj4A1 ASP 80 HB3 -0.00 -0.10 0.03 -0.04 2.70 2.58 1oj4A1 SER 81 H -0.01 0.35 -0.40 -0.55 8.46 7.86 1oj4A1 SER 81 HA -0.00 0.17 0.93 -0.75 4.49 4.83 1oj4A1 SER 81 HB2 0.00 -0.05 0.14 -0.04 3.95 4.01 1oj4A1 SER 81 HB3 0.00 -0.04 -0.03 -0.04 3.93 3.83 1oj4A1 GLY 82 H -0.02 0.40 -0.23 -0.55 8.43 8.03 1oj4A1 GLY 82 HA2 -0.02 0.01 0.34 -0.51 4.01 3.82 1oj4A1 GLY 82 HA3 -0.01 0.01 0.44 -0.51 4.01 3.93 1oj4A1 ARG 83 H -0.01 0.63 -0.04 -0.55 8.46 8.48 1oj4A1 ARG 83 HA -0.00 0.22 0.83 -0.75 4.34 4.63 1oj4A1 ARG 83 HB2 0.01 -0.06 0.06 -0.04 1.90 1.86 1oj4A1 ARG 83 HB3 0.02 0.14 0.21 -0.04 1.80 2.13 1oj4A1 ARG 83 HG2 0.01 0.02 -0.03 -0.04 1.67 1.62 1oj4A1 ARG 83 HG3 0.00 0.06 -0.26 -0.04 1.67 1.43 1oj4A1 ARG 83 HD2 0.02 0.21 -0.01 -0.04 3.22 3.40 1oj4A1 ARG 83 HD3 0.01 -0.07 -0.02 -0.04 3.22 3.09 1oj4A1 LEU 84 H -0.04 0.06 -0.34 -0.55 8.37 7.51 1oj4A1 LEU 84 HA -0.06 0.29 0.81 -0.75 4.35 4.64 1oj4A1 LEU 84 HB2 -0.08 -0.12 -0.24 -0.04 1.64 1.16 1oj4A1 LEU 84 HB3 -0.12 -0.08 -0.05 -0.04 1.64 1.35 1oj4A1 LEU 84 HG -0.36 0.18 -0.23 -0.04 1.64 1.19 1oj4A1 LEU 84 HD13 -0.52 0.01 -0.09 -0.04 0.93 0.30 1oj4A1 LEU 84 HD23 -0.31 -0.01 -0.14 -0.04 0.89 0.39 1oj4A1 PRO 85 HA -0.07 -0.02 0.44 -0.51 4.44 4.29 1oj4A1 PRO 85 HB2 -0.09 -0.01 0.01 -0.04 2.28 2.14 1oj4A1 PRO 85 HB3 -0.04 -0.03 0.09 -0.04 2.02 2.00 1oj4A1 PRO 85 HG2 0.01 0.22 0.13 -0.04 2.03 2.34 1oj4A1 PRO 85 HG3 -0.02 0.03 0.03 -0.04 2.03 2.04 1oj4A1 PRO 85 HD2 -0.12 0.01 0.18 -0.04 3.68 3.71 1oj4A1 PRO 85 HD3 -0.02 0.39 0.13 -0.04 3.65 4.11 1oj4A1 THR 86 H -0.07 0.08 0.17 -0.55 8.28 7.91 1oj4A1 THR 86 HA -0.10 0.03 0.43 -0.75 4.39 4.00 1oj4A1 THR 86 HB -0.05 -0.01 0.08 -0.04 4.32 4.30 1oj4A1 THR 86 HG23 -0.05 0.00 -0.01 -0.04 1.22 1.12 1oj4A1 GLY 87 H -0.12 0.12 0.11 -0.55 8.43 8.00 1oj4A1 GLY 87 HA2 -0.08 -0.05 0.12 -0.51 4.01 3.48 1oj4A1 GLY 87 HA3 -0.07 0.18 0.43 -0.51 4.01 4.04 1oj4A1 SER 88 H -0.27 0.46 -0.41 -0.55 8.46 7.69 1oj4A1 SER 88 HA -0.30 0.06 0.36 -0.75 4.49 3.86 1oj4A1 SER 88 HB2 -0.85 -0.03 0.03 -0.04 3.95 3.06 1oj4A1 SER 88 HB3 -2.25 -0.03 -0.04 -0.04 3.93 1.56 1oj4A1 GLY 89 H 0.13 0.37 0.33 -0.55 8.43 8.71 1oj4A1 GLY 89 HA2 0.18 0.17 0.35 -0.51 4.01 4.20 1oj4A1 GLY 89 HA3 0.08 -0.16 0.23 -0.51 4.01 3.66 1oj4A1 ALA 90 H 0.20 0.70 0.33 -0.55 8.40 9.08 1oj4A1 ALA 90 HA 0.15 0.11 0.70 -0.75 4.34 4.55 1oj4A1 ALA 90 HB3 0.07 0.04 -0.17 -0.04 1.41 1.32 1oj4A1 ASN 91 H 0.06 0.84 0.35 -0.55 8.53 9.23 1oj4A1 ASN 91 HA 0.05 0.16 0.97 -0.75 4.76 5.18 1oj4A1 ASN 91 HB2 0.04 0.06 0.21 -0.04 2.88 3.16 1oj4A1 ASN 91 HB3 0.03 -0.02 0.03 -0.04 2.79 2.79 1oj4A1 ASN 91 HD21 0.03 -0.03 -0.03 -0.04 7.03 6.96 1oj4A1 ASN 91 HD22 0.03 0.01 -0.01 -0.04 7.74 7.72 1oj4A1 ILE 92 H 0.03 0.74 0.41 -0.55 8.25 8.88 1oj4A1 ILE 92 HA -0.01 0.39 1.13 -0.75 4.18 4.93 1oj4A1 ILE 92 HB -0.03 -0.14 -0.02 -0.04 1.89 1.65 1oj4A1 ILE 92 HG12 -0.09 0.10 -0.25 -0.04 1.49 1.22 1oj4A1 ILE 92 HG13 -0.01 -0.08 -0.66 -0.04 1.21 0.42 1oj4A1 ILE 92 HG23 -0.07 0.01 -0.11 -0.04 0.93 0.72 1oj4A1 ILE 92 HD13 -0.09 -0.01 -0.20 -0.04 0.88 0.55 1oj4A1 SER 93 H -0.00 0.81 0.42 -0.55 8.46 9.14 1oj4A1 SER 93 HA -0.00 -0.02 0.88 -0.75 4.49 4.59 1oj4A1 SER 93 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 1oj4A1 SER 93 HB3 0.01 0.01 -0.13 -0.04 3.93 3.78 1oj4A1 ILE 94 H -0.01 0.20 0.19 -0.55 8.25 8.08 1oj4A1 ILE 94 HA -0.02 0.31 1.12 -0.75 4.18 4.84 1oj4A1 ILE 94 HB -0.04 0.02 -0.15 -0.04 1.89 1.68 1oj4A1 ILE 94 HG12 -0.04 -0.08 -0.52 -0.04 1.49 0.80 1oj4A1 ILE 94 HG13 -0.05 0.14 -0.09 -0.04 1.21 1.17 1oj4A1 ILE 94 HG23 -0.03 -0.02 -0.04 -0.04 0.93 0.80 1oj4A1 ILE 94 HD13 -0.06 -0.01 -0.11 -0.04 0.88 0.66 1oj4A1 ASP 95 H -0.04 0.77 0.31 -0.55 8.40 8.90 1oj4A1 ASP 95 HA -0.03 0.14 0.83 -0.75 4.63 4.81 1oj4A1 ASP 95 HB2 -0.04 0.03 0.09 -0.04 2.71 2.75 1oj4A1 ASP 95 HB3 -0.06 -0.10 0.28 -0.04 2.70 2.78 1oj4A1 LYS 96 H -0.04 0.25 -0.02 -0.55 8.42 8.06 1oj4A1 LYS 96 HA -0.06 -0.01 0.64 -0.75 4.32 4.14 1oj4A1 LYS 96 HB2 -0.03 -0.03 -0.02 -0.04 1.87 1.75 1oj4A1 LYS 96 HB3 -0.02 0.03 0.16 -0.04 1.79 1.91 1oj4A1 LYS 96 HG2 -0.02 0.00 -0.05 -0.04 1.46 1.36 1oj4A1 LYS 96 HG3 -0.03 0.08 -0.19 -0.04 1.46 1.29 1oj4A1 LYS 96 HD2 -0.03 -0.06 -0.06 -0.04 1.69 1.50 1oj4A1 LYS 96 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 1oj4A1 LYS 96 HE2 -0.01 0.09 -0.10 -0.04 2.99 2.93 1oj4A1 LYS 96 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1oj4A1 ARG 97 H -0.09 0.08 0.17 -0.55 8.46 8.06 1oj4A1 ARG 97 HA -0.06 0.19 0.76 -0.75 4.34 4.48 1oj4A1 ARG 97 HB2 -0.28 -0.01 -0.13 -0.04 1.90 1.44 1oj4A1 ARG 97 HB3 -0.21 0.01 -0.01 -0.04 1.80 1.56 1oj4A1 ARG 97 HG2 -0.12 -0.05 -0.25 -0.04 1.67 1.22 1oj4A1 ARG 97 HG3 -0.20 0.09 0.00 -0.04 1.67 1.53 1oj4A1 ARG 97 HD2 -0.21 -0.01 -0.01 -0.04 3.22 2.95 1oj4A1 ARG 97 HD3 -0.40 0.00 -0.00 -0.04 3.22 2.78 1oj4A1 LEU 98 H -0.05 -0.10 0.03 -0.55 8.37 7.71 1oj4A1 LEU 98 HA 0.07 0.17 0.50 -0.75 4.35 4.34 1oj4A1 LEU 98 HB2 0.01 -0.08 0.07 -0.04 1.64 1.59 1oj4A1 LEU 98 HB3 0.07 0.08 0.02 -0.04 1.64 1.77 1oj4A1 LEU 98 HG -0.04 -0.16 0.01 -0.04 1.64 1.41 1oj4A1 LEU 98 HD13 0.02 0.01 -0.02 -0.04 0.93 0.89 1oj4A1 LEU 98 HD23 0.15 0.04 -0.08 -0.04 0.89 0.96 1oj4A1 PRO 99 HA 0.02 0.16 0.28 -0.51 4.44 4.39 1oj4A1 PRO 99 HB2 0.14 -0.02 -0.04 -0.04 2.28 2.32 1oj4A1 PRO 99 HB3 -0.01 0.10 0.00 -0.04 2.02 2.07 1oj4A1 PRO 99 HG2 0.20 -0.00 -0.11 -0.04 2.03 2.07 1oj4A1 PRO 99 HG3 0.30 0.09 -0.04 -0.04 2.03 2.34 1oj4A1 PRO 99 HD2 0.18 0.01 0.14 -0.04 3.68 3.97 1oj4A1 PRO 99 HD3 0.18 0.27 0.11 -0.04 3.65 4.16 1oj4A1 GLY 101 HA2 0.06 -0.13 0.33 -0.51 4.01 3.76 1oj4A1 GLY 101 HA3 0.05 0.02 0.36 -0.51 4.01 3.92 1oj4A1 GLY 102 H 0.03 0.22 0.18 -0.55 8.43 8.31 1oj4A1 GLY 102 HA2 -0.08 -0.18 0.30 -0.51 4.01 3.54 1oj4A1 GLY 102 HA3 0.08 0.15 0.28 -0.51 4.01 4.01 1oj4A1 GLY 103 H 0.04 -0.04 -0.88 -0.55 8.43 7.01 1oj4A1 GLY 103 HA2 0.02 -0.11 0.22 -0.51 4.01 3.63 1oj4A1 GLY 103 HA3 -0.00 0.30 0.51 -0.51 4.01 4.31 1oj4A1 LEU 104 H 0.09 0.40 -0.06 -0.55 8.37 8.26 1oj4A1 LEU 104 HA 0.11 0.46 0.79 -0.75 4.35 4.95 1oj4A1 LEU 104 HB2 0.14 0.05 0.02 -0.04 1.64 1.82 1oj4A1 LEU 104 HB3 0.18 -0.05 0.12 -0.04 1.64 1.85 1oj4A1 LEU 104 HG 0.13 -0.03 -0.23 -0.04 1.64 1.47 1oj4A1 LEU 104 HD13 0.31 0.01 -0.07 -0.04 0.93 1.14 1oj4A1 LEU 104 HD23 0.11 0.03 -0.11 -0.04 0.89 0.88 1oj4A1 GLY 105 H 0.12 0.00 -0.05 -0.55 8.43 7.96 1oj4A1 GLY 105 HA2 0.16 -0.05 0.26 -0.51 4.01 3.87 1oj4A1 GLY 105 HA3 0.34 0.16 0.26 -0.51 4.01 4.25 1oj4A1 GLY 106 H 0.07 0.18 -0.10 -0.55 8.43 8.03 1oj4A1 GLY 106 HA2 -0.05 0.16 0.26 -0.51 4.01 3.87 1oj4A1 GLY 106 HA3 0.00 0.18 0.29 -0.51 4.01 3.98 1oj4A1 GLY 107 H 0.01 0.13 -0.06 -0.55 8.43 7.97 1oj4A1 GLY 107 HA2 -0.04 0.05 0.42 -0.51 4.01 3.93 1oj4A1 GLY 107 HA3 -0.01 0.08 0.29 -0.51 4.01 3.86 1oj4A1 SER 108 H 0.01 0.05 -0.25 -0.55 8.46 7.73 1oj4A1 SER 108 HA 0.01 0.11 0.40 -0.75 4.49 4.26 1oj4A1 SER 108 HB2 0.21 0.13 -0.02 -0.04 3.95 4.23 1oj4A1 SER 108 HB3 0.21 0.01 -0.26 -0.04 3.93 3.86 1oj4A1 SER 109 H -0.36 0.51 -0.21 -0.55 8.46 7.86 1oj4A1 SER 109 HA -1.06 0.04 0.43 -0.75 4.49 3.15 1oj4A1 SER 109 HB2 -1.34 0.07 0.05 -0.04 3.95 2.69 1oj4A1 SER 109 HB3 -0.43 0.02 0.03 -0.04 3.93 3.51 1oj4A1 ASN 110 H -0.19 0.50 -0.13 -0.55 8.53 8.17 1oj4A1 ASN 110 HA -0.14 0.03 0.35 -0.75 4.76 4.24 1oj4A1 ASN 110 HB2 -0.09 0.10 0.11 -0.04 2.88 2.96 1oj4A1 ASN 110 HB3 -0.09 -0.09 -0.07 -0.04 2.79 2.49 1oj4A1 ASN 110 HD21 -0.09 -0.08 -0.03 -0.04 7.03 6.80 1oj4A1 ASN 110 HD22 -0.13 -0.02 -0.07 -0.04 7.74 7.48 1oj4A1 ALA 111 H -0.10 0.49 -0.23 -0.55 8.40 8.01 1oj4A1 ALA 111 HA -0.08 0.03 0.31 -0.75 4.34 3.85 1oj4A1 ALA 111 HB3 -0.04 0.01 0.06 -0.04 1.41 1.41 1oj4A1 ALA 112 H -0.09 0.50 -0.22 -0.55 8.40 8.05 1oj4A1 ALA 112 HA -0.03 0.03 0.31 -0.75 4.34 3.91 1oj4A1 ALA 112 HB3 0.06 0.03 -0.05 -0.04 1.41 1.41 1oj4A1 THR 113 H -0.13 0.65 -0.12 -0.55 8.28 8.13 1oj4A1 THR 113 HA -0.14 0.05 0.36 -0.75 4.39 3.90 1oj4A1 THR 113 HB -0.13 0.02 0.10 -0.04 4.32 4.26 1oj4A1 THR 113 HG23 -0.07 -0.03 -0.22 -0.04 1.22 0.86 1oj4A1 VAL 114 H -0.17 0.50 -0.28 -0.55 8.24 7.73 1oj4A1 VAL 114 HA -0.36 -0.03 0.39 -0.75 4.13 3.38 1oj4A1 VAL 114 HB -0.15 0.14 0.14 -0.04 2.12 2.21 1oj4A1 VAL 114 HG13 -0.20 0.03 -0.14 -0.04 0.97 0.63 1oj4A1 VAL 114 HG23 -0.16 0.00 -0.00 -0.04 0.95 0.74 1oj4A1 LEU 115 H -0.15 0.58 -0.13 -0.55 8.37 8.13 1oj4A1 LEU 115 HA -0.14 -0.00 0.33 -0.75 4.35 3.78 1oj4A1 LEU 115 HB2 -0.08 0.12 0.14 -0.04 1.64 1.78 1oj4A1 LEU 115 HB3 -0.06 -0.05 -0.04 -0.04 1.64 1.46 1oj4A1 LEU 115 HG -0.06 0.17 0.04 -0.04 1.64 1.74 1oj4A1 LEU 115 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 1oj4A1 LEU 115 HD23 -0.03 -0.03 -0.02 -0.04 0.89 0.77 1oj4A1 VAL 116 H -0.18 0.64 -0.12 -0.55 8.24 8.03 1oj4A1 VAL 116 HA -0.14 0.01 0.32 -0.75 4.13 3.57 1oj4A1 VAL 116 HB -0.22 0.06 0.10 -0.04 2.12 2.02 1oj4A1 VAL 116 HG13 -0.21 -0.01 -0.13 -0.04 0.97 0.58 1oj4A1 VAL 116 HG23 -0.07 0.03 0.00 -0.04 0.95 0.87 1oj4A1 ALA 117 H -0.58 0.70 -0.12 -0.55 8.40 7.86 1oj4A1 ALA 117 HA -1.54 0.04 0.35 -0.75 4.34 2.43 1oj4A1 ALA 117 HB3 -1.66 -0.01 0.05 -0.04 1.41 -0.26 1oj4A1 LEU 118 H -0.58 0.76 -0.03 -0.55 8.37 7.98 1oj4A1 LEU 118 HA -0.84 -0.03 0.42 -0.75 4.35 3.15 1oj4A1 LEU 118 HB2 -0.62 0.16 0.07 -0.04 1.64 1.21 1oj4A1 LEU 118 HB3 -1.83 -0.03 -0.03 -0.04 1.64 -0.29 1oj4A1 LEU 118 HG -0.62 0.05 0.02 -0.04 1.64 1.05 1oj4A1 LEU 118 HD13 -0.61 -0.01 -0.10 -0.04 0.93 0.17 1oj4A1 LEU 118 HD23 -0.94 -0.02 -0.11 -0.04 0.89 -0.22 1oj4A1 ASN 119 H -0.25 0.63 -0.19 -0.55 8.53 8.16 1oj4A1 ASN 119 HA 0.04 -0.05 0.44 -0.75 4.76 4.43 1oj4A1 ASN 119 HB2 -0.04 0.05 0.12 -0.04 2.88 2.98 1oj4A1 ASN 119 HB3 -0.07 0.17 0.16 -0.04 2.79 3.01 1oj4A1 ASN 119 HD21 0.03 0.29 0.03 -0.04 7.03 7.34 1oj4A1 ASN 119 HD22 0.01 0.06 -0.03 -0.04 7.74 7.74 1oj4A1 HIS 120 H -0.09 0.51 -0.26 -0.55 8.41 8.02 1oj4A1 HIS 120 HA 0.00 -0.02 0.44 -0.75 4.63 4.31 1oj4A1 HIS 120 HB2 -0.01 0.04 0.13 -0.04 3.26 3.37 1oj4A1 HIS 120 HB3 -0.09 0.13 0.22 -0.04 3.20 3.42 1oj4A1 HIS 120 HD2 0.29 -0.02 -0.14 -0.04 6.97 7.06 1oj4A1 HIS 120 HE1 0.06 -0.03 -0.00 -0.04 7.75 7.74 1oj4A1 LEU 121 H -0.12 0.70 0.11 -0.55 8.37 8.52 1oj4A1 LEU 121 HA 0.04 0.03 0.41 -0.75 4.35 4.07 1oj4A1 LEU 121 HB2 -0.34 -0.01 0.10 -0.04 1.64 1.36 1oj4A1 LEU 121 HB3 -0.03 -0.07 0.02 -0.04 1.64 1.52 1oj4A1 LEU 121 HG 0.13 0.17 0.08 -0.04 1.64 1.97 1oj4A1 LEU 121 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.73 1oj4A1 LEU 121 HD23 0.33 -0.01 -0.00 -0.04 0.89 1.16 1oj4A1 TRP 122 H -0.04 0.77 -0.05 -0.55 7.97 8.10 1oj4A1 TRP 122 HA -0.02 0.05 0.62 -0.75 4.62 4.51 1oj4A1 TRP 122 HB2 -0.04 0.14 0.07 -0.04 3.23 3.35 1oj4A1 TRP 122 HB3 -0.03 -0.03 0.07 -0.04 3.23 3.21 1oj4A1 TRP 122 HD1 -0.02 0.05 -0.05 -0.04 7.22 7.16 1oj4A1 TRP 122 HE1 -0.02 0.27 0.07 -0.04 10.20 10.49 1oj4A1 TRP 122 HE3 -0.04 0.01 -0.14 -0.04 7.59 7.38 1oj4A1 TRP 122 HZ2 -0.03 -0.14 -0.36 -0.04 7.44 6.88 1oj4A1 TRP 122 HZ3 -0.04 0.02 -0.08 -0.04 7.13 6.99 1oj4A1 TRP 122 HH2 -0.03 0.01 -0.16 -0.04 7.19 6.96 1oj4A1 GLN 123 H 0.05 0.25 -0.58 -0.55 8.47 7.63 1oj4A1 GLN 123 HA -0.02 0.03 0.37 -0.75 4.36 3.99 1oj4A1 GLN 123 HB2 0.03 0.13 0.12 -0.04 2.15 2.40 1oj4A1 GLN 123 HB3 -0.00 -0.10 0.18 -0.04 2.02 2.05 1oj4A1 GLN 123 HG2 -0.08 0.14 0.02 -0.04 2.40 2.44 1oj4A1 GLN 123 HG3 0.02 0.09 -0.32 -0.04 2.39 2.14 1oj4A1 GLN 123 HE21 -0.02 -0.09 0.02 -0.04 6.97 6.84 1oj4A1 GLN 123 HE22 -0.07 0.05 0.03 -0.04 7.69 7.65 1oj4A1 CYS 124 H 0.09 0.38 0.08 -0.55 8.50 8.51 1oj4A1 CYS 124 HA 0.06 0.46 0.57 -0.75 4.58 4.91 1oj4A1 CYS 124 HB2 0.09 -0.13 0.12 -0.04 2.97 3.01 1oj4A1 CYS 124 HB3 0.07 -0.08 0.02 -0.04 2.97 2.94 1oj4A1 GLY 125 H 0.03 0.13 -0.09 -0.55 8.43 7.96 1oj4A1 GLY 125 HA2 0.03 0.01 0.23 -0.51 4.01 3.76 1oj4A1 GLY 125 HA3 0.02 0.10 0.37 -0.51 4.01 3.99 1oj4A1 LEU 126 H 0.03 0.00 -0.20 -0.55 8.37 7.66 1oj4A1 LEU 126 HA 0.02 0.10 0.55 -0.75 4.35 4.26 1oj4A1 LEU 126 HB2 0.02 -0.00 -0.01 -0.04 1.64 1.61 1oj4A1 LEU 126 HB3 0.02 -0.06 0.03 -0.04 1.64 1.59 1oj4A1 LEU 126 HG 0.04 -0.02 -0.05 -0.04 1.64 1.57 1oj4A1 LEU 126 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 1oj4A1 LEU 126 HD23 0.03 0.02 -0.17 -0.04 0.89 0.73 1oj4A1 SER 127 H 0.02 0.05 0.08 -0.55 8.46 8.06 1oj4A1 SER 127 HA 0.03 0.25 0.48 -0.75 4.49 4.49 1oj4A1 SER 127 HB2 0.03 0.09 0.13 -0.04 3.95 4.16 1oj4A1 SER 127 HB3 0.02 0.06 0.07 -0.04 3.93 4.04 1oj4A1 ASP 129 HA 0.02 0.01 0.31 -0.75 4.63 4.22 1oj4A1 ASP 129 HB2 0.02 -0.07 -0.05 -0.04 2.71 2.57 1oj4A1 ASP 129 HB3 0.01 0.02 -0.10 -0.04 2.70 2.58 1oj4A1 GLU 130 H 0.02 0.15 -0.89 -0.55 8.60 7.34 1oj4A1 GLU 130 HA 0.01 0.03 0.48 -0.75 4.29 4.07 1oj4A1 GLU 130 HB2 0.02 0.08 0.09 -0.04 2.09 2.24 1oj4A1 GLU 130 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 1oj4A1 GLU 130 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 1oj4A1 GLU 130 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.24 1oj4A1 LEU 131 H 0.02 0.56 0.13 -0.55 8.37 8.53 1oj4A1 LEU 131 HA 0.01 0.07 0.36 -0.75 4.35 4.03 1oj4A1 LEU 131 HB2 0.02 0.01 -0.12 -0.04 1.64 1.50 1oj4A1 LEU 131 HB3 -0.00 -0.03 -0.12 -0.04 1.64 1.44 1oj4A1 LEU 131 HG 0.01 0.17 -0.10 -0.04 1.64 1.68 1oj4A1 LEU 131 HD13 -0.03 -0.01 -0.22 -0.04 0.93 0.63 1oj4A1 LEU 131 HD23 -0.00 -0.03 -0.09 -0.04 0.89 0.73 1oj4A1 ALA 132 H 0.02 0.11 -0.35 -0.55 8.40 7.62 1oj4A1 ALA 132 HA 0.02 0.02 0.35 -0.75 4.34 3.97 1oj4A1 ALA 132 HB3 0.01 0.00 0.01 -0.04 1.41 1.40 1oj4A1 GLU 133 H 0.01 0.39 -0.38 -0.55 8.60 8.08 1oj4A1 GLU 133 HA 0.00 -0.03 0.26 -0.75 4.29 3.76 1oj4A1 GLU 133 HB2 0.00 0.03 0.10 -0.04 2.09 2.19 1oj4A1 GLU 133 HB3 0.01 0.18 0.17 -0.04 1.99 2.30 1oj4A1 GLU 133 HG2 0.00 -0.02 0.08 -0.04 2.34 2.36 1oj4A1 GLU 133 HG3 -0.00 -0.07 0.06 -0.04 2.34 2.28 1oj4A1 GLY 135 HA2 0.01 -0.10 0.23 -0.51 4.01 3.64 1oj4A1 GLY 135 HA3 0.01 0.02 0.10 -0.51 4.01 3.63 1oj4A1 LEU 136 H 0.00 0.62 -0.82 -0.55 8.37 7.62 1oj4A1 LEU 136 HA 0.01 0.06 0.31 -0.75 4.35 3.98 1oj4A1 LEU 136 HB2 -0.01 0.12 0.10 -0.04 1.64 1.81 1oj4A1 LEU 136 HB3 -0.01 0.17 0.13 -0.04 1.64 1.89 1oj4A1 LEU 136 HG -0.01 -0.07 -0.16 -0.04 1.64 1.36 1oj4A1 LEU 136 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 1oj4A1 LEU 136 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1oj4A1 THR 137 H 0.00 0.30 -0.16 -0.55 8.28 7.87 1oj4A1 THR 137 HA -0.00 0.02 0.39 -0.75 4.39 4.05 1oj4A1 THR 137 HB 0.00 -0.04 0.06 -0.04 4.32 4.30 1oj4A1 THR 137 HG23 -0.00 0.03 -0.00 -0.04 1.22 1.20 1oj4A1 LEU 138 H 0.01 0.55 -0.45 -0.55 8.37 7.93 1oj4A1 LEU 138 HA 0.02 0.12 0.76 -0.75 4.35 4.49 1oj4A1 LEU 138 HB2 0.01 0.17 0.04 -0.04 1.64 1.83 1oj4A1 LEU 138 HB3 0.01 -0.13 0.12 -0.04 1.64 1.59 1oj4A1 LEU 138 HG 0.01 0.02 -0.11 -0.04 1.64 1.51 1oj4A1 LEU 138 HD13 -0.01 0.00 -0.08 -0.04 0.93 0.81 1oj4A1 LEU 138 HD23 0.01 0.01 -0.16 -0.04 0.89 0.71 1oj4A1 GLY 139 H 0.03 0.50 -0.32 -0.55 8.43 8.10 1oj4A1 GLY 139 HA2 0.06 -0.02 0.31 -0.51 4.01 3.85 1oj4A1 GLY 139 HA3 0.06 0.06 0.81 -0.51 4.01 4.44 1oj4A1 ALA 140 H 0.08 0.13 0.13 -0.55 8.40 8.19 1oj4A1 ALA 140 HA 0.02 0.15 0.32 -0.75 4.34 4.07 1oj4A1 ALA 140 HB3 0.07 0.01 0.02 -0.04 1.41 1.47 1oj4A1 ASP 141 H 0.09 0.00 -0.29 -0.55 8.40 7.65 1oj4A1 ASP 141 HA -0.15 0.14 0.45 -0.75 4.63 4.32 1oj4A1 ASP 141 HB2 0.18 -0.05 -0.03 -0.04 2.71 2.77 1oj4A1 ASP 141 HB3 0.25 0.04 -0.08 -0.04 2.70 2.87 1oj4A1 VAL 142 H 0.07 0.34 -0.38 -0.55 8.24 7.72 1oj4A1 VAL 142 HA 0.21 0.00 0.17 -0.75 4.13 3.76 1oj4A1 VAL 142 HB 0.04 0.30 -0.14 -0.04 2.12 2.28 1oj4A1 VAL 142 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.77 1oj4A1 VAL 142 HG23 0.05 -0.04 -0.07 -0.04 0.95 0.86 1oj4A1 PRO 143 HA 0.01 0.04 0.38 -0.51 4.44 4.36 1oj4A1 PRO 143 HB2 -0.07 0.05 -0.06 -0.04 2.28 2.16 1oj4A1 PRO 143 HB3 -0.02 0.01 0.01 -0.04 2.02 1.98 1oj4A1 PRO 143 HG2 -0.02 0.00 0.00 -0.04 2.03 1.97 1oj4A1 PRO 143 HG3 -0.00 0.23 -0.03 -0.04 2.03 2.19 1oj4A1 PRO 143 HD2 -0.03 0.30 -0.36 -0.04 3.68 3.55 1oj4A1 PRO 143 HD3 0.01 0.25 -0.14 -0.04 3.65 3.74 1oj4A1 VAL 144 H -0.20 0.29 -0.44 -0.55 8.24 7.35 1oj4A1 VAL 144 HA -0.18 0.06 0.32 -0.75 4.13 3.57 1oj4A1 VAL 144 HB -0.78 0.10 0.04 -0.04 2.12 1.44 1oj4A1 VAL 144 HG13 -0.72 -0.01 -0.17 -0.04 0.97 0.03 1oj4A1 VAL 144 HG23 -0.90 0.01 -0.04 -0.04 0.95 -0.03 1oj4A1 PHE 145 H -0.01 0.38 -0.16 -0.55 8.34 7.99 1oj4A1 PHE 145 HA 0.19 0.00 0.36 -0.75 4.62 4.41 1oj4A1 PHE 145 HB2 0.01 0.14 0.05 -0.04 3.15 3.31 1oj4A1 PHE 145 HB3 0.02 -0.02 -0.06 -0.04 3.06 2.96 1oj4A1 PHE 145 HD2 0.06 -0.00 -0.22 -0.04 7.28 7.08 1oj4A1 PHE 145 HE2 0.18 -0.04 -0.24 -0.04 7.38 7.24 1oj4A1 PHE 145 HZ 0.13 -0.04 -0.15 -0.04 7.32 7.22 1oj4A1 VAL 146 H 0.13 0.56 -0.19 -0.55 8.24 8.19 1oj4A1 VAL 146 HA 0.13 0.03 0.32 -0.75 4.13 3.86 1oj4A1 VAL 146 HB 0.05 0.03 0.03 -0.04 2.12 2.20 1oj4A1 VAL 146 HG13 0.05 -0.03 -0.34 -0.04 0.97 0.61 1oj4A1 VAL 146 HG23 0.04 0.07 -0.15 -0.04 0.95 0.86 1oj4A1 ARG 147 H 0.04 0.53 -0.21 -0.55 8.46 8.28 1oj4A1 ARG 147 HA 0.07 0.06 0.39 -0.75 4.34 4.10 1oj4A1 ARG 147 HB2 0.02 0.06 0.11 -0.04 1.90 2.04 1oj4A1 ARG 147 HB3 0.05 -0.07 0.05 -0.04 1.80 1.80 1oj4A1 ARG 147 HG2 0.04 -0.03 0.00 -0.04 1.67 1.64 1oj4A1 ARG 147 HG3 0.03 0.01 0.00 -0.04 1.67 1.67 1oj4A1 ARG 147 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.11 1oj4A1 ARG 147 HD3 -0.01 0.01 -0.10 -0.04 3.22 3.08 1oj4A1 GLY 148 H -0.05 0.41 -0.25 -0.55 8.43 7.98 1oj4A1 GLY 148 HA2 -0.60 -0.03 0.27 -0.51 4.01 3.15 1oj4A1 GLY 148 HA3 -1.43 0.09 0.35 -0.51 4.01 2.50 1oj4A1 HIS 149 H 0.13 0.17 -0.18 -0.55 8.41 7.99 1oj4A1 HIS 149 HA 0.18 0.34 1.20 -0.75 4.63 5.59 1oj4A1 HIS 149 HB2 0.00 -0.07 0.01 -0.04 3.26 3.17 1oj4A1 HIS 149 HB3 0.03 0.06 0.07 -0.04 3.20 3.31 1oj4A1 HIS 149 HD2 -0.08 0.22 -0.06 -0.04 6.97 7.01 1oj4A1 HIS 149 HE1 0.00 -0.05 -0.01 -0.04 7.75 7.65 1oj4A1 ALA 150 H 0.16 0.53 0.39 -0.55 8.40 8.93 1oj4A1 ALA 150 HA -0.28 0.00 0.47 -0.75 4.34 3.78 1oj4A1 ALA 150 HB3 -0.02 0.03 0.29 -0.04 1.41 1.66 1oj4A1 ALA 151 H -0.07 0.29 0.37 -0.55 8.40 8.44 1oj4A1 ALA 151 HA 0.05 0.10 1.01 -0.75 4.34 4.75 1oj4A1 ALA 151 HB3 -0.04 0.02 -0.17 -0.04 1.41 1.18 1oj4A1 PHE 152 H 0.20 0.76 0.35 -0.55 8.34 9.10 1oj4A1 PHE 152 HA -0.05 0.20 0.98 -0.75 4.62 5.00 1oj4A1 PHE 152 HB2 0.03 -0.03 0.08 -0.04 3.15 3.19 1oj4A1 PHE 152 HB3 0.03 0.07 0.21 -0.04 3.06 3.33 1oj4A1 PHE 152 HD2 0.12 0.00 -0.11 -0.04 7.28 7.25 1oj4A1 PHE 152 HE2 0.20 -0.04 -0.12 -0.04 7.38 7.37 1oj4A1 PHE 152 HZ 0.10 0.01 -0.05 -0.04 7.32 7.34 1oj4A1 ALA 153 H -0.46 0.74 0.41 -0.55 8.40 8.55 1oj4A1 ALA 153 HA -0.18 0.44 1.11 -0.75 4.34 4.95 1oj4A1 ALA 153 HB3 0.05 -0.02 -0.08 -0.04 1.41 1.32 1oj4A1 GLU 154 H -0.14 0.59 0.24 -0.55 8.60 8.74 1oj4A1 GLU 154 HA -0.14 0.49 0.93 -0.75 4.29 4.81 1oj4A1 GLU 154 HB2 -0.03 0.00 0.04 -0.04 2.09 2.06 1oj4A1 GLU 154 HB3 0.01 0.00 0.21 -0.04 1.99 2.17 1oj4A1 GLU 154 HG2 -0.01 0.12 0.17 -0.04 2.34 2.58 1oj4A1 GLU 154 HG3 -0.29 -0.01 -0.19 -0.04 2.34 1.80 1oj4A1 GLY 155 H 0.01 0.20 0.21 -0.55 8.43 8.30 1oj4A1 GLY 155 HA2 0.01 0.09 0.38 -0.51 4.01 3.99 1oj4A1 GLY 155 HA3 -0.00 0.00 0.64 -0.51 4.01 4.14 1oj4A1 VAL 156 H 0.00 0.12 0.21 -0.55 8.24 8.02 1oj4A1 VAL 156 HA 0.05 0.32 0.94 -0.75 4.13 4.69 1oj4A1 VAL 156 HB 0.15 0.05 0.17 -0.04 2.12 2.45 1oj4A1 VAL 156 HG13 0.04 0.01 -0.26 -0.04 0.97 0.71 1oj4A1 VAL 156 HG23 -0.05 -0.01 -0.00 -0.04 0.95 0.85 1oj4A1 GLY 157 H 0.00 0.43 -0.33 -0.55 8.43 7.99 1oj4A1 GLY 157 HA2 0.02 0.02 0.10 -0.51 4.01 3.64 1oj4A1 GLY 157 HA3 0.06 0.15 0.75 -0.51 4.01 4.46 1oj4A1 GLU 158 H -0.00 -0.12 0.08 -0.55 8.60 8.01 1oj4A1 GLU 158 HA -0.02 0.26 0.53 -0.75 4.29 4.30 1oj4A1 GLU 158 HB2 -0.02 0.10 0.08 -0.04 2.09 2.20 1oj4A1 GLU 158 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.89 1oj4A1 GLU 158 HG2 -0.01 0.06 -0.30 -0.04 2.34 2.05 1oj4A1 GLU 158 HG3 -0.02 0.05 -0.03 -0.04 2.34 2.29 1oj4A1 ILE 159 H -0.02 0.20 -0.10 -0.55 8.25 7.78 1oj4A1 ILE 159 HA -0.00 0.18 0.72 -0.75 4.18 4.33 1oj4A1 ILE 159 HB -0.01 -0.18 -0.04 -0.04 1.89 1.62 1oj4A1 ILE 159 HG12 0.00 0.12 -0.08 -0.04 1.49 1.49 1oj4A1 ILE 159 HG13 -0.00 -0.15 -0.10 -0.04 1.21 0.92 1oj4A1 ILE 159 HG23 0.03 0.03 -0.13 -0.04 0.93 0.83 1oj4A1 ILE 159 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 1oj4A1 LEU 160 H -0.00 0.22 0.17 -0.55 8.37 8.21 1oj4A1 LEU 160 HA -0.01 0.34 0.97 -0.75 4.35 4.90 1oj4A1 LEU 160 HB2 -0.01 -0.01 0.01 -0.04 1.64 1.59 1oj4A1 LEU 160 HB3 -0.02 0.02 -0.11 -0.04 1.64 1.48 1oj4A1 LEU 160 HG -0.05 0.05 -0.25 -0.04 1.64 1.36 1oj4A1 LEU 160 HD13 -0.09 -0.00 -0.19 -0.04 0.93 0.60 1oj4A1 LEU 160 HD23 -0.10 0.02 -0.27 -0.04 0.89 0.50 1oj4A1 THR 161 H 0.09 0.56 0.26 -0.55 8.28 8.64 1oj4A1 THR 161 HA 0.06 0.18 0.79 -0.75 4.39 4.66 1oj4A1 THR 161 HB 0.29 -0.08 0.15 -0.04 4.32 4.65 1oj4A1 THR 161 HG23 0.06 0.03 -0.07 -0.04 1.22 1.21 1oj4A1 PRO 162 HA 0.04 0.27 0.67 -0.51 4.44 4.91 1oj4A1 PRO 162 HB2 -0.03 0.01 0.00 -0.04 2.28 2.22 1oj4A1 PRO 162 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 1oj4A1 PRO 162 HG2 -0.02 -0.02 0.11 -0.04 2.03 2.06 1oj4A1 PRO 162 HG3 -0.05 0.06 0.07 -0.04 2.03 2.07 1oj4A1 PRO 162 HD2 0.02 0.06 0.23 -0.04 3.68 3.95 1oj4A1 PRO 162 HD3 0.01 0.15 0.05 -0.04 3.65 3.81 1oj4A1 VAL 163 H 0.05 0.68 0.29 -0.55 8.24 8.72 1oj4A1 VAL 163 HA 0.03 0.11 0.66 -0.75 4.13 4.18 1oj4A1 VAL 163 HB 0.05 -0.08 -0.02 -0.04 2.12 2.03 1oj4A1 VAL 163 HG13 0.04 0.01 -0.19 -0.04 0.97 0.79 1oj4A1 VAL 163 HG23 0.07 -0.01 -0.19 -0.04 0.95 0.78 1oj4A1 ASP 164 H 0.04 0.11 -0.01 -0.55 8.40 8.00 1oj4A1 ASP 164 HA 0.05 0.24 0.94 -0.75 4.63 5.11 1oj4A1 ASP 164 HB2 0.04 -0.01 -0.12 -0.04 2.71 2.57 1oj4A1 ASP 164 HB3 0.04 -0.04 0.16 -0.04 2.70 2.82 1oj4A1 PRO 165 HA 0.11 0.11 0.50 -0.51 4.44 4.65 1oj4A1 PRO 165 HB2 0.16 0.13 -0.06 -0.04 2.28 2.47 1oj4A1 PRO 165 HB3 0.15 -0.03 -0.02 -0.04 2.02 2.08 1oj4A1 PRO 165 HG2 0.04 0.04 -0.11 -0.04 2.03 1.96 1oj4A1 PRO 165 HG3 0.01 0.02 -0.11 -0.04 2.03 1.90 1oj4A1 PRO 165 HD2 0.04 0.14 0.11 -0.04 3.68 3.93 1oj4A1 PRO 165 HD3 0.04 0.04 -0.38 -0.04 3.65 3.31 1oj4A1 PRO 166 HA 0.04 0.01 0.40 -0.51 4.44 4.38 1oj4A1 PRO 166 HB2 0.04 -0.00 -0.05 -0.04 2.28 2.23 1oj4A1 PRO 166 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 1oj4A1 PRO 166 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 1oj4A1 PRO 166 HG3 0.03 0.03 0.08 -0.04 2.03 2.14 1oj4A1 PRO 166 HD2 0.14 0.10 0.15 -0.04 3.68 4.03 1oj4A1 PRO 166 HD3 0.10 0.13 0.21 -0.04 3.65 4.04 1oj4A1 GLU 167 H 0.03 0.10 0.17 -0.55 8.60 8.35 1oj4A1 GLU 167 HA 0.03 0.09 0.75 -0.75 4.29 4.41 1oj4A1 GLU 167 HB2 -0.01 -0.09 0.22 -0.04 2.09 2.17 1oj4A1 GLU 167 HB3 -0.06 0.30 0.13 -0.04 1.99 2.32 1oj4A1 GLU 167 HG2 0.02 -0.03 -0.15 -0.04 2.34 2.14 1oj4A1 GLU 167 HG3 0.03 0.07 -0.02 -0.04 2.34 2.38 1oj4A1 LYS 168 H -0.04 0.14 0.15 -0.55 8.42 8.11 1oj4A1 LYS 168 HA -0.05 0.21 0.92 -0.75 4.32 4.65 1oj4A1 LYS 168 HB2 -0.66 -0.02 -0.03 -0.04 1.87 1.11 1oj4A1 LYS 168 HB3 -0.21 0.13 0.19 -0.04 1.79 1.86 1oj4A1 LYS 168 HG2 -0.01 -0.07 -0.57 -0.04 1.46 0.77 1oj4A1 LYS 168 HG3 0.02 0.03 -0.14 -0.04 1.46 1.33 1oj4A1 LYS 168 HD2 -0.03 -0.04 -0.13 -0.04 1.69 1.45 1oj4A1 LYS 168 HD3 -0.00 0.01 -0.10 -0.04 1.68 1.55 1oj4A1 LYS 168 HE2 -0.00 -0.03 -0.08 -0.04 2.99 2.83 1oj4A1 LYS 168 HE3 0.00 0.00 -0.14 -0.04 2.99 2.81 1oj4A1 TRP 169 H 0.11 0.65 0.27 -0.55 7.97 8.45 1oj4A1 TRP 169 HA -0.08 0.13 0.92 -0.75 4.62 4.83 1oj4A1 TRP 169 HB2 0.01 0.01 -0.27 -0.04 3.23 2.93 1oj4A1 TRP 169 HB3 0.00 -0.00 -0.16 -0.04 3.23 3.03 1oj4A1 TRP 169 HD1 -0.01 0.21 -0.25 -0.04 7.22 7.13 1oj4A1 TRP 169 HE1 0.01 0.05 -0.02 -0.04 10.20 10.20 1oj4A1 TRP 169 HE3 0.03 0.07 -0.25 -0.04 7.59 7.40 1oj4A1 TRP 169 HZ2 0.02 0.04 -0.00 -0.04 7.44 7.46 1oj4A1 TRP 169 HZ3 0.06 0.07 -0.13 -0.04 7.13 7.08 1oj4A1 TRP 169 HH2 0.04 0.06 -0.01 -0.04 7.19 7.23 1oj4A1 TYR 170 H 0.29 0.63 0.32 -0.55 8.29 8.99 1oj4A1 TYR 170 HA 0.31 0.39 1.15 -0.75 4.56 5.66 1oj4A1 TYR 170 HB2 0.02 -0.03 -0.03 -0.04 3.06 2.98 1oj4A1 TYR 170 HB3 0.09 0.02 -0.09 -0.04 2.98 2.96 1oj4A1 TYR 170 HD2 0.10 0.07 -0.23 -0.04 7.15 7.04 1oj4A1 TYR 170 HE2 0.00 -0.02 -0.09 -0.04 6.85 6.71 1oj4A1 LEU 171 H 0.41 0.55 0.31 -0.55 8.37 9.09 1oj4A1 LEU 171 HA 0.03 0.24 0.95 -0.75 4.35 4.82 1oj4A1 LEU 171 HB2 0.25 -0.04 0.04 -0.04 1.64 1.84 1oj4A1 LEU 171 HB3 0.27 -0.06 0.15 -0.04 1.64 1.97 1oj4A1 LEU 171 HG -0.04 0.01 -0.09 -0.04 1.64 1.48 1oj4A1 LEU 171 HD13 -0.04 0.02 -0.16 -0.04 0.93 0.71 1oj4A1 LEU 171 HD23 -0.06 0.02 -0.33 -0.04 0.89 0.48 1oj4A1 VAL 172 H -0.43 0.74 0.27 -0.55 8.24 8.27 1oj4A1 VAL 172 HA -0.09 0.25 1.11 -0.75 4.13 4.65 1oj4A1 VAL 172 HB -1.77 -0.03 0.09 -0.04 2.12 0.37 1oj4A1 VAL 172 HG13 -0.14 0.00 -0.17 -0.04 0.97 0.62 1oj4A1 VAL 172 HG23 -0.20 -0.01 -0.22 -0.04 0.95 0.47 1oj4A1 ALA 173 H -0.05 0.75 0.40 -0.55 8.40 8.95 1oj4A1 ALA 173 HA -0.04 0.31 0.83 -0.75 4.34 4.68 1oj4A1 ALA 173 HB3 -0.04 -0.03 -0.03 -0.04 1.41 1.28 1oj4A1 HIS 174 H 0.11 0.87 0.12 -0.55 8.41 8.96 1oj4A1 HIS 174 HA 0.04 0.07 0.61 -0.75 4.63 4.60 1oj4A1 HIS 174 HB2 0.06 0.00 -0.26 -0.04 3.26 3.02 1oj4A1 HIS 174 HB3 0.07 0.00 0.06 -0.04 3.20 3.29 1oj4A1 HIS 174 HD2 0.06 0.01 -0.06 -0.04 6.97 6.94 1oj4A1 HIS 174 HE1 0.01 0.14 -0.41 -0.04 7.75 7.44 1oj4A1 PRO 175 HA 0.35 0.38 0.52 -0.51 4.44 5.17 1oj4A1 PRO 175 HB2 0.24 -0.08 -0.03 -0.04 2.28 2.37 1oj4A1 PRO 175 HB3 0.38 0.11 0.02 -0.04 2.02 2.49 1oj4A1 PRO 175 HG2 0.11 -0.13 -0.02 -0.04 2.03 1.94 1oj4A1 PRO 175 HG3 0.13 0.04 -0.20 -0.04 2.03 1.95 1oj4A1 PRO 175 HD2 -0.10 0.05 0.12 -0.04 3.68 3.71 1oj4A1 PRO 175 HD3 0.07 0.22 0.07 -0.04 3.65 3.97 1oj4A1 GLY 176 H 0.76 0.08 -0.33 -0.55 8.43 8.40 1oj4A1 GLY 176 HA2 -0.01 0.05 0.21 -0.51 4.01 3.75 1oj4A1 GLY 176 HA3 0.11 0.22 0.81 -0.51 4.01 4.65 1oj4A1 VAL 177 H 0.16 0.05 -0.15 -0.55 8.24 7.76 1oj4A1 VAL 177 HA 0.08 0.11 0.51 -0.75 4.13 4.08 1oj4A1 VAL 177 HB 0.10 0.00 0.03 -0.04 2.12 2.21 1oj4A1 VAL 177 HG13 -0.13 -0.03 -0.05 -0.04 0.97 0.72 1oj4A1 VAL 177 HG23 0.09 0.03 -0.10 -0.04 0.95 0.93 1oj4A1 SER 178 H 0.04 0.19 0.15 -0.55 8.46 8.29 1oj4A1 SER 178 HA 0.04 0.08 0.86 -0.75 4.49 4.72 1oj4A1 SER 178 HB2 0.06 0.06 0.06 -0.04 3.95 4.09 1oj4A1 SER 178 HB3 0.04 0.00 0.20 -0.04 3.93 4.12 1oj4A1 ILE 179 H -0.15 0.12 0.07 -0.55 8.25 7.75 1oj4A1 ILE 179 HA -0.18 0.20 0.74 -0.75 4.18 4.19 1oj4A1 ILE 179 HB -0.25 0.00 -0.16 -0.04 1.89 1.44 1oj4A1 ILE 179 HG12 -1.71 0.04 -0.14 -0.04 1.49 -0.36 1oj4A1 ILE 179 HG13 -0.59 -0.07 -0.20 -0.04 1.21 0.31 1oj4A1 ILE 179 HG23 -0.15 0.03 -0.21 -0.04 0.93 0.57 1oj4A1 ILE 179 HD13 -0.59 -0.01 -0.03 -0.04 0.88 0.20 1oj4A1 PRO 180 HA 0.01 0.04 0.55 -0.51 4.44 4.53 1oj4A1 PRO 180 HB2 0.04 -0.11 0.06 -0.04 2.28 2.23 1oj4A1 PRO 180 HB3 0.03 0.06 0.10 -0.04 2.02 2.18 1oj4A1 PRO 180 HG2 0.06 0.05 0.10 -0.04 2.03 2.20 1oj4A1 PRO 180 HG3 0.04 0.09 0.07 -0.04 2.03 2.18 1oj4A1 PRO 180 HD2 0.08 0.05 0.22 -0.04 3.68 3.98 1oj4A1 PRO 180 HD3 0.03 0.42 0.38 -0.04 3.65 4.44 1oj4A1 THR 181 H 0.03 0.13 0.20 -0.55 8.28 8.09 1oj4A1 THR 181 HA -0.01 0.06 0.38 -0.75 4.39 4.07 1oj4A1 THR 181 HB 0.08 0.04 0.17 -0.04 4.32 4.57 1oj4A1 THR 181 HG23 0.23 -0.00 -0.06 -0.04 1.22 1.35 1oj4A1 PRO 182 HA 0.13 0.06 0.36 -0.51 4.44 4.48 1oj4A1 PRO 182 HB2 0.05 0.08 -0.09 -0.04 2.28 2.28 1oj4A1 PRO 182 HB3 0.04 0.06 0.06 -0.04 2.02 2.13 1oj4A1 PRO 182 HG2 0.04 0.04 -0.04 -0.04 2.03 2.03 1oj4A1 PRO 182 HG3 0.04 0.08 0.02 -0.04 2.03 2.13 1oj4A1 PRO 182 HD2 0.05 -0.07 -0.06 -0.04 3.68 3.56 1oj4A1 PRO 182 HD3 0.06 0.14 0.09 -0.04 3.65 3.89 1oj4A1 VAL 183 H 0.05 0.34 -0.39 -0.55 8.24 7.69 1oj4A1 VAL 183 HA 0.06 0.06 0.37 -0.75 4.13 3.86 1oj4A1 VAL 183 HB 0.09 0.18 0.10 -0.04 2.12 2.44 1oj4A1 VAL 183 HG13 0.15 -0.00 -0.11 -0.04 0.97 0.97 1oj4A1 VAL 183 HG23 0.08 -0.02 0.04 -0.04 0.95 1.00 1oj4A1 ILE 184 H -0.02 0.34 -0.11 -0.55 8.25 7.91 1oj4A1 ILE 184 HA -0.03 0.07 0.54 -0.75 4.18 4.00 1oj4A1 ILE 184 HB -0.29 0.07 0.19 -0.04 1.89 1.82 1oj4A1 ILE 184 HG12 -0.04 -0.00 -0.01 -0.04 1.49 1.40 1oj4A1 ILE 184 HG13 -0.12 0.20 0.08 -0.04 1.21 1.33 1oj4A1 ILE 184 HG23 -0.30 -0.02 -0.06 -0.04 0.93 0.51 1oj4A1 ILE 184 HD13 0.08 -0.02 -0.10 -0.04 0.88 0.80 1oj4A1 PHE 185 H -0.05 0.32 -0.03 -0.55 8.34 8.04 1oj4A1 PHE 185 HA -0.27 0.05 0.29 -0.75 4.62 3.93 1oj4A1 PHE 185 HB2 -0.10 -0.01 0.07 -0.04 3.15 3.07 1oj4A1 PHE 185 HB3 -0.12 0.05 0.01 -0.04 3.06 2.96 1oj4A1 PHE 185 HD2 -0.55 0.04 -0.04 -0.04 7.28 6.68 1oj4A1 PHE 185 HE2 -0.13 -0.04 -0.05 -0.04 7.38 7.12 1oj4A1 PHE 185 HZ -0.06 -0.02 -0.08 -0.04 7.32 7.12 1oj4A1 LYS 186 H 0.08 0.25 -0.56 -0.55 8.42 7.64 1oj4A1 LYS 186 HA 0.13 0.15 0.69 -0.75 4.32 4.54 1oj4A1 LYS 186 HB2 0.07 0.24 0.10 -0.04 1.87 2.23 1oj4A1 LYS 186 HB3 0.05 -0.07 0.02 -0.04 1.79 1.75 1oj4A1 LYS 186 HG2 0.05 -0.07 0.00 -0.04 1.46 1.41 1oj4A1 LYS 186 HG3 0.08 0.04 0.02 -0.04 1.46 1.55 1oj4A1 LYS 186 HD2 0.06 -0.01 -0.07 -0.04 1.69 1.62 1oj4A1 LYS 186 HD3 0.08 0.20 -0.00 -0.04 1.68 1.92 1oj4A1 LYS 186 HE2 0.04 -0.09 -0.06 -0.04 2.99 2.84 1oj4A1 LYS 186 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.94 1oj4A1 ASP 187 H 0.03 0.39 -0.28 -0.55 8.40 7.99 1oj4A1 ASP 187 HA 0.02 0.06 0.48 -0.75 4.63 4.44 1oj4A1 ASP 187 HB2 -0.00 0.17 0.24 -0.04 2.71 3.08 1oj4A1 ASP 187 HB3 -0.00 -0.10 0.11 -0.04 2.70 2.67 1oj4A1 PRO 188 HA 0.04 0.14 0.41 -0.51 4.44 4.52 1oj4A1 PRO 188 HB2 0.01 -0.02 0.00 -0.04 2.28 2.24 1oj4A1 PRO 188 HB3 0.02 0.02 0.10 -0.04 2.02 2.11 1oj4A1 PRO 188 HG2 0.01 -0.01 0.10 -0.04 2.03 2.09 1oj4A1 PRO 188 HG3 0.02 0.08 0.13 -0.04 2.03 2.22 1oj4A1 PRO 188 HD2 0.01 0.02 0.23 -0.04 3.68 3.89 1oj4A1 PRO 188 HD3 0.02 0.25 0.30 -0.04 3.65 4.18 1oj4A1 GLU 189 H 0.01 0.06 -0.24 -0.55 8.60 7.88 1oj4A1 GLU 189 HA 0.02 0.17 0.57 -0.75 4.29 4.29 1oj4A1 GLU 189 HB2 -0.00 -0.02 0.01 -0.04 2.09 2.03 1oj4A1 GLU 189 HB3 0.00 -0.01 0.03 -0.04 1.99 1.96 1oj4A1 GLU 189 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 1oj4A1 GLU 189 HG3 0.00 -0.02 -0.11 -0.04 2.34 2.17 1oj4A1 LEU 190 H 0.02 0.30 -0.46 -0.55 8.37 7.69 1oj4A1 LEU 190 HA -0.00 -0.02 0.42 -0.75 4.35 3.99 1oj4A1 LEU 190 HB2 -0.02 -0.01 0.08 -0.04 1.64 1.65 1oj4A1 LEU 190 HB3 0.04 0.15 -0.01 -0.04 1.64 1.78 1oj4A1 LEU 190 HG 0.00 0.20 -0.21 -0.04 1.64 1.59 1oj4A1 LEU 190 HD13 -0.13 -0.03 -0.04 -0.04 0.93 0.68 1oj4A1 LEU 190 HD23 -0.08 -0.02 -0.09 -0.04 0.89 0.66 1oj4A1 PRO 191 HA 0.04 0.03 0.53 -0.51 4.44 4.53 1oj4A1 PRO 191 HB2 0.05 -0.08 0.14 -0.04 2.28 2.35 1oj4A1 PRO 191 HB3 0.04 -0.01 0.14 -0.04 2.02 2.15 1oj4A1 PRO 191 HG2 0.02 0.03 0.22 -0.04 2.03 2.27 1oj4A1 PRO 191 HG3 0.02 0.07 0.16 -0.04 2.03 2.23 1oj4A1 PRO 191 HD2 -0.00 0.09 0.23 -0.04 3.68 3.96 1oj4A1 PRO 191 HD3 0.00 0.12 0.30 -0.04 3.65 4.03 1oj4A1 ARG 192 H 0.06 0.10 0.15 -0.55 8.46 8.22 1oj4A1 ARG 192 HA 0.14 0.15 0.62 -0.75 4.34 4.50 1oj4A1 ARG 192 HB2 0.09 -0.00 -0.04 -0.04 1.90 1.90 1oj4A1 ARG 192 HB3 0.15 -0.09 0.01 -0.04 1.80 1.83 1oj4A1 ARG 192 HG2 0.25 0.03 -0.32 -0.04 1.67 1.59 1oj4A1 ARG 192 HG3 0.12 0.29 -0.38 -0.04 1.67 1.67 1oj4A1 ARG 192 HD2 0.12 -0.00 -0.08 -0.04 3.22 3.21 1oj4A1 ARG 192 HD3 0.14 -0.11 -0.10 -0.04 3.22 3.11 1oj4A1 ASN 193 H 0.06 0.01 0.03 -0.55 8.53 8.09 1oj4A1 ASN 193 HA 0.04 0.00 0.80 -0.75 4.76 4.85 1oj4A1 ASN 193 HB2 0.03 0.00 0.04 -0.04 2.88 2.91 1oj4A1 ASN 193 HB3 0.02 0.00 0.16 -0.04 2.79 2.93 1oj4A1 ASN 193 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.96 1oj4A1 ASN 193 HD22 0.02 0.01 0.04 -0.04 7.74 7.77 1oj4A1 THR 194 H 0.06 0.38 -0.00 -0.55 8.28 8.17 1oj4A1 THR 194 HA 0.00 0.08 0.48 -0.75 4.39 4.19 1oj4A1 THR 194 HB 0.09 -0.01 -0.17 -0.04 4.32 4.19 1oj4A1 THR 194 HG23 -0.07 0.04 -0.09 -0.04 1.22 1.05 1oj4A1 PRO 195 HA -0.00 0.03 0.36 -0.51 4.44 4.32 1oj4A1 PRO 195 HB2 -0.05 -0.02 -0.04 -0.04 2.28 2.13 1oj4A1 PRO 195 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 1oj4A1 PRO 195 HG2 -0.04 -0.00 0.08 -0.04 2.03 2.03 1oj4A1 PRO 195 HG3 -0.02 0.09 0.12 -0.04 2.03 2.17 1oj4A1 PRO 195 HD2 -0.07 0.05 0.16 -0.04 3.68 3.78 1oj4A1 PRO 195 HD3 -0.02 0.16 0.31 -0.04 3.65 4.05 1oj4A1 LYS 196 H 0.01 0.09 0.14 -0.55 8.42 8.11 1oj4A1 LYS 196 HA 0.05 0.05 0.50 -0.75 4.32 4.16 1oj4A1 LYS 196 HB2 0.03 -0.03 0.13 -0.04 1.87 1.96 1oj4A1 LYS 196 HB3 0.06 0.01 -0.03 -0.04 1.79 1.78 1oj4A1 LYS 196 HG2 0.07 -0.00 -0.03 -0.04 1.46 1.46 1oj4A1 LYS 196 HG3 0.05 0.08 -0.01 -0.04 1.46 1.53 1oj4A1 LYS 196 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 1oj4A1 LYS 196 HD3 0.05 -0.05 -0.03 -0.04 1.68 1.60 1oj4A1 LYS 196 HE2 0.04 0.11 -0.05 -0.04 2.99 3.04 1oj4A1 LYS 196 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 1oj4A1 ARG 197 H 0.04 0.18 0.15 -0.55 8.46 8.27 1oj4A1 ARG 197 HA -0.02 0.17 0.84 -0.75 4.34 4.58 1oj4A1 ARG 197 HB2 -0.10 0.03 -0.04 -0.04 1.90 1.75 1oj4A1 ARG 197 HB3 -0.07 -0.09 0.04 -0.04 1.80 1.64 1oj4A1 ARG 197 HG2 -0.07 -0.04 -0.10 -0.04 1.67 1.42 1oj4A1 ARG 197 HG3 -0.08 0.10 -0.65 -0.04 1.67 1.01 1oj4A1 ARG 197 HD2 -0.16 -0.03 -0.12 -0.04 3.22 2.87 1oj4A1 ARG 197 HD3 -0.13 -0.01 -0.10 -0.04 3.22 2.93 1oj4A1 SER 198 H -0.04 0.11 0.12 -0.55 8.46 8.11 1oj4A1 SER 198 HA -0.04 0.17 0.56 -0.75 4.49 4.43 1oj4A1 SER 198 HB2 -0.05 0.00 0.13 -0.04 3.95 3.99 1oj4A1 SER 198 HB3 -0.03 0.11 0.11 -0.04 3.93 4.08 1oj4A1 ILE 199 H -0.20 0.20 0.14 -0.55 8.25 7.84 1oj4A1 ILE 199 HA -0.46 0.13 0.40 -0.75 4.18 3.50 1oj4A1 ILE 199 HB -0.20 -0.04 0.10 -0.04 1.89 1.71 1oj4A1 ILE 199 HG12 -1.79 0.04 0.01 -0.04 1.49 -0.29 1oj4A1 ILE 199 HG13 -0.47 -0.05 0.08 -0.04 1.21 0.73 1oj4A1 ILE 199 HG23 -0.19 0.03 -0.15 -0.04 0.93 0.58 1oj4A1 ILE 199 HD13 -0.11 0.03 -0.02 -0.04 0.88 0.75 1oj4A1 GLU 200 H -0.08 0.06 -0.14 -0.55 8.60 7.89 1oj4A1 GLU 200 HA -0.02 0.13 0.35 -0.75 4.29 4.00 1oj4A1 GLU 200 HB2 -0.03 0.00 0.06 -0.04 2.09 2.08 1oj4A1 GLU 200 HB3 -0.03 0.00 0.05 -0.04 1.99 1.96 1oj4A1 GLU 200 HG2 -0.01 0.02 -0.28 -0.04 2.34 2.02 1oj4A1 GLU 200 HG3 -0.01 0.00 -0.03 -0.04 2.34 2.26 1oj4A1 THR 201 H -0.05 -0.01 -0.29 -0.55 8.28 7.39 1oj4A1 THR 201 HA -0.03 0.08 0.39 -0.75 4.39 4.07 1oj4A1 THR 201 HB -0.07 0.08 0.08 -0.04 4.32 4.37 1oj4A1 THR 201 HG23 -0.06 0.02 -0.11 -0.04 1.22 1.02 1oj4A1 LEU 202 H -0.09 0.49 -0.20 -0.55 8.37 8.03 1oj4A1 LEU 202 HA -0.16 0.03 0.30 -0.75 4.35 3.76 1oj4A1 LEU 202 HB2 -0.09 0.04 0.03 -0.04 1.64 1.57 1oj4A1 LEU 202 HB3 -0.51 -0.01 -0.08 -0.04 1.64 1.00 1oj4A1 LEU 202 HG -0.12 0.05 -0.15 -0.04 1.64 1.39 1oj4A1 LEU 202 HD13 0.17 -0.04 -0.18 -0.04 0.93 0.85 1oj4A1 LEU 202 HD23 -0.36 -0.00 -0.08 -0.04 0.89 0.40 1oj4A1 LEU 203 H 0.04 0.46 -0.28 -0.55 8.37 8.04 1oj4A1 LEU 203 HA 0.45 0.06 0.40 -0.75 4.35 4.50 1oj4A1 LEU 203 HB2 0.08 0.04 0.07 -0.04 1.64 1.79 1oj4A1 LEU 203 HB3 0.15 -0.03 -0.00 -0.04 1.64 1.72 1oj4A1 LEU 203 HG 0.09 0.08 -0.03 -0.04 1.64 1.74 1oj4A1 LEU 203 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.79 1oj4A1 LEU 203 HD23 0.28 -0.00 -0.08 -0.04 0.89 1.04 1oj4A1 LYS 204 H 0.06 0.27 -0.31 -0.55 8.42 7.89 1oj4A1 LYS 204 HA 0.04 0.13 0.77 -0.75 4.32 4.51 1oj4A1 LYS 204 HB2 0.01 -0.07 -0.01 -0.04 1.87 1.76 1oj4A1 LYS 204 HB3 0.02 -0.06 0.05 -0.04 1.79 1.75 1oj4A1 LYS 204 HG2 0.02 0.45 0.19 -0.04 1.46 2.08 1oj4A1 LYS 204 HG3 0.00 0.01 0.12 -0.04 1.46 1.55 1oj4A1 LYS 204 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.56 1oj4A1 LYS 204 HD3 -0.01 -0.14 -0.18 -0.04 1.68 1.32 1oj4A1 LYS 204 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.93 1oj4A1 LYS 204 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1oj4A1 CYS 205 H 0.07 0.28 -0.16 -0.55 8.50 8.14 1oj4A1 CYS 205 HA 0.02 -0.02 0.54 -0.75 4.58 4.37 1oj4A1 CYS 205 HB2 -0.02 0.00 0.07 -0.04 2.97 2.97 1oj4A1 CYS 205 HB3 -0.01 0.00 0.00 -0.04 2.97 2.92 1oj4A1 GLU 206 H 0.04 0.01 0.12 -0.55 8.60 8.22 1oj4A1 GLU 206 HA 0.02 0.05 0.42 -0.75 4.29 4.03 1oj4A1 GLU 206 HB2 0.02 -0.02 0.13 -0.04 2.09 2.18 1oj4A1 GLU 206 HB3 0.06 -0.06 0.06 -0.04 1.99 2.00 1oj4A1 GLU 206 HG2 0.09 0.19 -0.14 -0.04 2.34 2.44 1oj4A1 GLU 206 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 1oj4A1 PHE 207 H 0.17 0.09 0.17 -0.55 8.34 8.21 1oj4A1 PHE 207 HA 0.19 0.09 0.65 -0.75 4.62 4.80 1oj4A1 PHE 207 HB2 0.15 -0.08 0.14 -0.04 3.15 3.32 1oj4A1 PHE 207 HB3 0.22 0.25 0.03 -0.04 3.06 3.51 1oj4A1 PHE 207 HD2 0.17 0.07 -0.20 -0.04 7.28 7.27 1oj4A1 PHE 207 HE2 0.15 0.09 -0.03 -0.04 7.38 7.55 1oj4A1 PHE 207 HZ 0.21 -0.05 -0.02 -0.04 7.32 7.41 1oj4A1 SER 208 H 0.22 0.20 0.25 -0.55 8.46 8.59 1oj4A1 SER 208 HA 0.08 0.18 0.53 -0.75 4.49 4.53 1oj4A1 SER 208 HB2 0.07 -0.07 0.11 -0.04 3.95 4.02 1oj4A1 SER 208 HB3 0.12 0.12 -0.17 -0.04 3.93 3.96 1oj4A1 ASN 209 H -0.01 0.22 0.17 -0.55 8.53 8.36 1oj4A1 ASN 209 HA -0.16 0.20 1.07 -0.75 4.76 5.12 1oj4A1 ASN 209 HB2 -0.06 0.23 -0.02 -0.04 2.88 2.99 1oj4A1 ASN 209 HB3 -0.06 -0.11 0.22 -0.04 2.79 2.79 1oj4A1 ASN 209 HD21 -0.09 0.37 -0.20 -0.04 7.03 7.07 1oj4A1 ASN 209 HD22 -0.04 0.45 -0.26 -0.04 7.74 7.84 1oj4A1 ASP 210 H -0.07 0.84 0.36 -0.55 8.40 8.98 1oj4A1 ASP 210 HA 0.03 0.06 0.44 -0.75 4.63 4.40 1oj4A1 ASP 210 HB2 0.03 0.00 0.17 -0.04 2.71 2.87 1oj4A1 ASP 210 HB3 0.04 0.10 0.12 -0.04 2.70 2.92 1oj4A1 CYS 211 H -0.09 0.13 -0.31 -0.55 8.50 7.68 1oj4A1 CYS 211 HA -0.11 0.15 0.55 -0.75 4.58 4.41 1oj4A1 CYS 211 HB2 -0.14 0.13 -0.05 -0.04 2.97 2.87 1oj4A1 CYS 211 HB3 -0.18 -0.01 0.04 -0.04 2.97 2.78 1oj4A1 GLU 212 H -0.05 0.46 -0.28 -0.55 8.60 8.18 1oj4A1 GLU 212 HA -0.04 0.04 0.29 -0.75 4.29 3.82 1oj4A1 GLU 212 HB2 -0.05 -0.02 0.20 -0.04 2.09 2.17 1oj4A1 GLU 212 HB3 -0.03 0.10 0.18 -0.04 1.99 2.20 1oj4A1 GLU 212 HG2 -0.02 0.02 -0.18 -0.04 2.34 2.11 1oj4A1 GLU 212 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.27 1oj4A1 VAL 213 H -0.02 0.24 -0.15 -0.55 8.24 7.76 1oj4A1 VAL 213 HA -0.00 0.06 0.38 -0.75 4.13 3.81 1oj4A1 VAL 213 HB -0.00 0.01 0.12 -0.04 2.12 2.20 1oj4A1 VAL 213 HG13 -0.01 0.06 0.02 -0.04 0.97 1.01 1oj4A1 VAL 213 HG23 -0.00 0.00 -0.02 -0.04 0.95 0.90 1oj4A1 ILE 214 H -0.02 0.21 -0.29 -0.55 8.25 7.60 1oj4A1 ILE 214 HA -0.00 0.04 0.40 -0.75 4.18 3.86 1oj4A1 ILE 214 HB -0.04 0.14 0.14 -0.04 1.89 2.09 1oj4A1 ILE 214 HG12 -0.03 0.04 0.04 -0.04 1.49 1.50 1oj4A1 ILE 214 HG13 -0.03 0.05 -0.01 -0.04 1.21 1.18 1oj4A1 ILE 214 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.84 1oj4A1 ILE 214 HD13 -0.01 0.01 -0.34 -0.04 0.88 0.49 1oj4A1 ALA 215 H 0.00 0.53 -0.05 -0.55 8.40 8.34 1oj4A1 ALA 215 HA 0.22 0.01 0.34 -0.75 4.34 4.15 1oj4A1 ALA 215 HB3 -0.00 0.02 0.01 -0.04 1.41 1.39 1oj4A1 ARG 216 H 0.03 0.62 -0.19 -0.55 8.46 8.37 1oj4A1 ARG 216 HA 0.07 -0.03 0.35 -0.75 4.34 3.97 1oj4A1 ARG 216 HB2 0.01 0.12 0.11 -0.04 1.90 2.10 1oj4A1 ARG 216 HB3 0.02 -0.04 -0.05 -0.04 1.80 1.69 1oj4A1 ARG 216 HG2 0.03 -0.05 -0.08 -0.04 1.67 1.52 1oj4A1 ARG 216 HG3 0.01 0.12 -0.01 -0.04 1.67 1.74 1oj4A1 ARG 216 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.09 1oj4A1 ARG 216 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.13 1oj4A1 LYS 217 H 0.01 0.45 -0.16 -0.55 8.42 8.17 1oj4A1 LYS 217 HA -0.01 0.01 0.38 -0.75 4.32 3.95 1oj4A1 LYS 217 HB2 -0.01 0.24 0.20 -0.04 1.87 2.25 1oj4A1 LYS 217 HB3 -0.03 -0.00 0.02 -0.04 1.79 1.74 1oj4A1 LYS 217 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.43 1oj4A1 LYS 217 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1oj4A1 LYS 217 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 1oj4A1 LYS 217 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.57 1oj4A1 LYS 217 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1oj4A1 LYS 217 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1oj4A1 ARG 218 H -0.02 0.56 -0.14 -0.55 8.46 8.31 1oj4A1 ARG 218 HA -0.22 0.10 0.60 -0.75 4.34 4.07 1oj4A1 ARG 218 HB2 -0.30 0.04 0.01 -0.04 1.90 1.61 1oj4A1 ARG 218 HB3 -0.54 -0.07 0.08 -0.04 1.80 1.22 1oj4A1 ARG 218 HG2 -0.06 0.14 0.07 -0.04 1.67 1.77 1oj4A1 ARG 218 HG3 -0.07 -0.03 -0.01 -0.04 1.67 1.52 1oj4A1 ARG 218 HD2 -0.13 -0.02 0.00 -0.04 3.22 3.03 1oj4A1 ARG 218 HD3 -0.11 0.03 -0.15 -0.04 3.22 2.95 1oj4A1 PHE 219 H 0.09 0.48 -0.28 -0.55 8.34 8.07 1oj4A1 PHE 219 HA 0.01 0.12 0.98 -0.75 4.62 4.97 1oj4A1 PHE 219 HB2 0.00 0.17 0.22 -0.04 3.15 3.51 1oj4A1 PHE 219 HB3 0.02 -0.18 0.09 -0.04 3.06 2.94 1oj4A1 PHE 219 HD2 -0.00 0.03 0.01 -0.04 7.28 7.28 1oj4A1 PHE 219 HE2 -0.01 0.00 -0.07 -0.04 7.38 7.26 1oj4A1 PHE 219 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.23 1oj4A1 ARG 220 H 0.04 0.24 0.05 -0.55 8.46 8.24 1oj4A1 ARG 220 HA 0.05 0.18 0.34 -0.75 4.34 4.17 1oj4A1 ARG 220 HB2 0.02 0.00 0.15 -0.04 1.90 2.03 1oj4A1 ARG 220 HB3 0.03 0.00 -0.04 -0.04 1.80 1.75 1oj4A1 ARG 220 HG2 0.02 0.00 0.05 -0.04 1.67 1.69 1oj4A1 ARG 220 HG3 0.00 0.10 0.05 -0.04 1.67 1.78 1oj4A1 ARG 220 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 1oj4A1 ARG 220 HD3 -0.01 0.03 0.02 -0.04 3.22 3.22 1oj4A1 GLU 221 H 0.13 0.09 -0.20 -0.55 8.60 8.07 1oj4A1 GLU 221 HA 0.14 0.10 0.49 -0.75 4.29 4.26 1oj4A1 GLU 221 HB2 0.13 -0.03 0.03 -0.04 2.09 2.19 1oj4A1 GLU 221 HB3 0.16 0.07 0.07 -0.04 1.99 2.25 1oj4A1 GLU 221 HG2 -0.03 0.01 -0.03 -0.04 2.34 2.24 1oj4A1 GLU 221 HG3 0.04 -0.03 0.03 -0.04 2.34 2.34 1oj4A1 VAL 222 H 0.17 0.23 -0.20 -0.55 8.24 7.89 1oj4A1 VAL 222 HA 0.10 0.07 0.53 -0.75 4.13 4.08 1oj4A1 VAL 222 HB 0.13 0.30 0.10 -0.04 2.12 2.61 1oj4A1 VAL 222 HG13 0.02 -0.00 -0.21 -0.04 0.97 0.73 1oj4A1 VAL 222 HG23 -0.04 -0.01 0.07 -0.04 0.95 0.93 1oj4A1 ASP 223 H 0.12 0.49 -0.07 -0.55 8.40 8.39 1oj4A1 ASP 223 HA 0.06 -0.01 0.40 -0.75 4.63 4.33 1oj4A1 ASP 223 HB2 0.06 0.23 0.17 -0.04 2.71 3.13 1oj4A1 ASP 223 HB3 0.07 0.14 0.18 -0.04 2.70 3.05 1oj4A1 ALA 224 H 0.18 0.43 -0.20 -0.55 8.40 8.27 1oj4A1 ALA 224 HA 0.21 0.02 0.44 -0.75 4.34 4.26 1oj4A1 ALA 224 HB3 0.44 0.01 0.09 -0.04 1.41 1.92 1oj4A1 VAL 225 H 0.31 0.58 -0.10 -0.55 8.24 8.48 1oj4A1 VAL 225 HA 0.16 -0.01 0.42 -0.75 4.13 3.95 1oj4A1 VAL 225 HB 0.13 0.11 0.18 -0.04 2.12 2.50 1oj4A1 VAL 225 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 1oj4A1 VAL 225 HG23 0.21 0.03 0.01 -0.04 0.95 1.15 1oj4A1 LEU 226 H 0.10 0.58 -0.20 -0.55 8.37 8.31 1oj4A1 LEU 226 HA 0.03 -0.01 0.33 -0.75 4.35 3.94 1oj4A1 LEU 226 HB2 0.04 0.18 0.13 -0.04 1.64 1.95 1oj4A1 LEU 226 HB3 0.01 0.04 -0.06 -0.04 1.64 1.59 1oj4A1 LEU 226 HG -0.03 -0.00 -0.05 -0.04 1.64 1.52 1oj4A1 LEU 226 HD13 -0.06 -0.02 -0.16 -0.04 0.93 0.64 1oj4A1 LEU 226 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.72 1oj4A1 SER 227 H 0.08 0.52 -0.15 -0.55 8.46 8.37 1oj4A1 SER 227 HA -0.05 -0.00 0.39 -0.75 4.49 4.07 1oj4A1 SER 227 HB2 0.00 0.10 0.21 -0.04 3.95 4.22 1oj4A1 SER 227 HB3 -0.20 -0.06 -0.03 -0.04 3.93 3.61 1oj4A1 TRP 228 H 0.26 0.57 -0.16 -0.55 7.97 8.10 1oj4A1 TRP 228 HA 0.01 0.01 0.41 -0.75 4.62 4.30 1oj4A1 TRP 228 HB2 -0.04 0.10 0.18 -0.04 3.23 3.43 1oj4A1 TRP 228 HB3 0.02 -0.03 0.00 -0.04 3.23 3.18 1oj4A1 TRP 228 HD1 0.25 0.12 -0.08 -0.04 7.22 7.47 1oj4A1 TRP 228 HE1 0.43 -0.05 -0.02 -0.04 10.20 10.52 1oj4A1 TRP 228 HE3 0.13 0.02 0.02 -0.04 7.59 7.72 1oj4A1 TRP 228 HZ2 0.17 -0.04 -0.00 -0.04 7.44 7.53 1oj4A1 TRP 228 HZ3 0.09 0.02 -0.00 -0.04 7.13 7.20 1oj4A1 TRP 228 HH2 0.08 -0.02 0.00 -0.04 7.19 7.21 1oj4A1 LEU 229 H 0.20 0.62 -0.04 -0.55 8.37 8.61 1oj4A1 LEU 229 HA 0.35 -0.00 0.36 -0.75 4.35 4.31 1oj4A1 LEU 229 HB2 0.07 0.08 0.07 -0.04 1.64 1.82 1oj4A1 LEU 229 HB3 0.08 -0.03 -0.07 -0.04 1.64 1.58 1oj4A1 LEU 229 HG 0.09 0.07 -0.00 -0.04 1.64 1.76 1oj4A1 LEU 229 HD13 0.02 -0.02 -0.22 -0.04 0.93 0.66 1oj4A1 LEU 229 HD23 0.13 -0.02 -0.09 -0.04 0.89 0.87 1oj4A1 LEU 230 H 0.03 0.64 -0.16 -0.55 8.37 8.34 1oj4A1 LEU 230 HA -0.02 0.21 0.42 -0.75 4.35 4.21 1oj4A1 LEU 230 HB2 -0.04 0.12 0.10 -0.04 1.64 1.77 1oj4A1 LEU 230 HB3 -0.05 -0.09 0.09 -0.04 1.64 1.55 1oj4A1 LEU 230 HG -0.03 0.04 0.10 -0.04 1.64 1.71 1oj4A1 LEU 230 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.75 1oj4A1 LEU 230 HD23 -0.05 0.05 0.16 -0.04 0.89 1.01 1oj4A1 GLU 231 H -0.08 0.37 -0.67 -0.55 8.60 7.68 1oj4A1 GLU 231 HA -0.20 0.00 0.54 -0.75 4.29 3.88 1oj4A1 GLU 231 HB2 -0.65 0.28 0.13 -0.04 2.09 1.80 1oj4A1 GLU 231 HB3 -0.58 -0.12 0.05 -0.04 1.99 1.30 1oj4A1 GLU 231 HG2 -0.25 0.26 0.10 -0.04 2.34 2.41 1oj4A1 GLU 231 HG3 -0.36 -0.09 0.07 -0.04 2.34 1.92 1oj4A1 TYR 232 H 0.06 0.59 -0.11 -0.55 8.29 8.28 1oj4A1 TYR 232 HA 0.07 0.15 0.93 -0.75 4.56 4.95 1oj4A1 TYR 232 HB2 0.17 0.06 0.06 -0.04 3.06 3.31 1oj4A1 TYR 232 HB3 0.19 -0.11 0.04 -0.04 2.98 3.06 1oj4A1 TYR 232 HD2 0.11 0.01 -0.00 -0.04 7.15 7.23 1oj4A1 TYR 232 HE2 0.19 -0.04 -0.08 -0.04 6.85 6.87 1oj4A1 ALA 233 H 0.06 0.46 0.16 -0.55 8.40 8.53 1oj4A1 ALA 233 HA -0.06 0.06 0.55 -0.75 4.34 4.13 1oj4A1 ALA 233 HB3 -0.42 0.05 -0.06 -0.04 1.41 0.94 1oj4A1 PRO 234 HA -0.06 0.05 0.56 -0.51 4.44 4.47 1oj4A1 PRO 234 HB2 -0.05 -0.03 0.12 -0.04 2.28 2.28 1oj4A1 PRO 234 HB3 -0.04 0.04 0.14 -0.04 2.02 2.12 1oj4A1 PRO 234 HG2 -0.07 0.01 0.12 -0.04 2.03 2.05 1oj4A1 PRO 234 HG3 -0.05 0.03 0.12 -0.04 2.03 2.09 1oj4A1 PRO 234 HD2 -0.20 0.24 0.31 -0.04 3.68 4.00 1oj4A1 PRO 234 HD3 -0.09 0.12 0.25 -0.04 3.65 3.89 1oj4A1 SER 235 H -0.09 0.21 0.31 -0.55 8.46 8.35 1oj4A1 SER 235 HA -0.22 0.31 1.05 -0.75 4.49 4.87 1oj4A1 SER 235 HB2 -0.07 -0.05 0.01 -0.04 3.95 3.80 1oj4A1 SER 235 HB3 -0.11 -0.01 -0.06 -0.04 3.93 3.71 1oj4A1 ARG 236 H -0.70 0.58 0.37 -0.55 8.46 8.16 1oj4A1 ARG 236 HA -0.21 0.08 0.62 -0.75 4.34 4.08 1oj4A1 ARG 236 HB2 -0.30 0.19 -0.06 -0.04 1.90 1.70 1oj4A1 ARG 236 HB3 -0.15 -0.11 0.22 -0.04 1.80 1.72 1oj4A1 ARG 236 HG2 -0.16 0.08 -0.50 -0.04 1.67 1.04 1oj4A1 ARG 236 HG3 -0.47 -0.00 -0.23 -0.04 1.67 0.93 1oj4A1 ARG 236 HD2 0.01 -0.19 -0.12 -0.04 3.22 2.87 1oj4A1 ARG 236 HD3 0.06 0.19 -0.09 -0.04 3.22 3.34 1oj4A1 LEU 237 H -0.14 0.04 0.19 -0.55 8.37 7.91 1oj4A1 LEU 237 HA -0.09 0.22 0.67 -0.75 4.35 4.40 1oj4A1 LEU 237 HB2 -0.07 -0.07 0.10 -0.04 1.64 1.56 1oj4A1 LEU 237 HB3 -0.07 -0.09 -0.03 -0.04 1.64 1.41 1oj4A1 LEU 237 HG -0.06 0.21 -0.09 -0.04 1.64 1.66 1oj4A1 LEU 237 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.68 1oj4A1 LEU 237 HD23 -0.08 0.00 -0.46 -0.04 0.89 0.31 1oj4A1 THR 238 H 0.03 0.60 0.28 -0.55 8.28 8.64 1oj4A1 THR 238 HA 0.10 0.22 0.86 -0.75 4.39 4.81 1oj4A1 THR 238 HB 0.30 0.06 -0.02 -0.04 4.32 4.61 1oj4A1 THR 238 HG23 0.06 0.02 -0.13 -0.04 1.22 1.13 1oj4A1 GLY 239 H -0.09 0.09 0.14 -0.55 8.43 8.03 1oj4A1 GLY 239 HA2 -0.07 0.03 0.30 -0.51 4.01 3.76 1oj4A1 GLY 239 HA3 -0.04 -0.04 0.48 -0.51 4.01 3.91 1oj4A1 THR 240 H -0.07 0.08 0.14 -0.55 8.28 7.88 1oj4A1 THR 240 HA -0.18 0.14 0.76 -0.75 4.39 4.35 1oj4A1 THR 240 HB -0.20 0.01 0.18 -0.04 4.32 4.27 1oj4A1 THR 240 HG23 -0.43 -0.00 -0.02 -0.04 1.22 0.73 1oj4A1 GLY 241 H -0.08 0.41 -0.25 -0.55 8.43 7.97 1oj4A1 GLY 241 HA2 -0.10 0.25 0.25 -0.51 4.01 3.89 1oj4A1 GLY 241 HA3 -0.14 0.07 0.49 -0.51 4.01 3.92 1oj4A1 ALA 242 H -0.25 -0.01 0.21 -0.55 8.40 7.81 1oj4A1 ALA 242 HA -0.21 0.07 0.37 -0.75 4.34 3.81 1oj4A1 ALA 242 HB3 -0.40 0.00 0.14 -0.04 1.41 1.12 1oj4A1 CYS 243 H -0.17 0.33 0.16 -0.55 8.50 8.27 1oj4A1 CYS 243 HA -0.10 0.28 0.67 -0.75 4.58 4.67 1oj4A1 CYS 243 HB2 0.01 0.13 0.09 -0.04 2.97 3.16 1oj4A1 CYS 243 HB3 0.03 0.03 -0.03 -0.04 2.97 2.96 1oj4A1 VAL 244 H -0.01 0.59 0.42 -0.55 8.24 8.69 1oj4A1 VAL 244 HA -0.06 0.16 0.91 -0.75 4.13 4.39 1oj4A1 VAL 244 HB -0.02 -0.04 0.02 -0.04 2.12 2.05 1oj4A1 VAL 244 HG13 -0.09 -0.01 -0.26 -0.04 0.97 0.57 1oj4A1 VAL 244 HG23 -0.04 0.02 -0.20 -0.04 0.95 0.69 1oj4A1 PHE 245 H -0.37 0.67 0.34 -0.55 8.34 8.42 1oj4A1 PHE 245 HA -0.03 0.36 1.17 -0.75 4.62 5.37 1oj4A1 PHE 245 HB2 0.03 0.02 -0.03 -0.04 3.15 3.12 1oj4A1 PHE 245 HB3 -0.11 -0.05 -0.11 -0.04 3.06 2.76 1oj4A1 PHE 245 HD2 0.05 -0.03 -0.29 -0.04 7.28 6.97 1oj4A1 PHE 245 HE2 0.00 0.04 -0.21 -0.04 7.38 7.17 1oj4A1 PHE 245 HZ -0.03 0.14 -0.10 -0.04 7.32 7.30 1oj4A1 ALA 246 H 0.23 0.57 0.39 -0.55 8.40 9.04 1oj4A1 ALA 246 HA -0.05 0.31 1.00 -0.75 4.34 4.85 1oj4A1 ALA 246 HB3 0.04 -0.02 0.00 -0.04 1.41 1.38 1oj4A1 GLU 247 H -0.16 0.69 0.25 -0.55 8.60 8.83 1oj4A1 GLU 247 HA 0.01 0.20 0.87 -0.75 4.29 4.61 1oj4A1 GLU 247 HB2 -0.04 0.01 0.12 -0.04 2.09 2.13 1oj4A1 GLU 247 HB3 -0.02 -0.03 -0.02 -0.04 1.99 1.88 1oj4A1 GLU 247 HG2 0.64 -0.01 -0.13 -0.04 2.34 2.80 1oj4A1 GLU 247 HG3 0.35 0.03 -0.15 -0.04 2.34 2.54 1oj4A1 PHE 248 H -0.01 0.63 0.38 -0.55 8.34 8.79 1oj4A1 PHE 248 HA 0.02 0.16 0.89 -0.75 4.62 4.93 1oj4A1 PHE 248 HB2 0.07 0.03 -0.07 -0.04 3.15 3.14 1oj4A1 PHE 248 HB3 0.01 -0.20 0.05 -0.04 3.06 2.89 1oj4A1 PHE 248 HD2 0.04 -0.01 -0.18 -0.04 7.28 7.09 1oj4A1 PHE 248 HE2 0.04 0.03 -0.14 -0.04 7.38 7.27 1oj4A1 PHE 248 HZ 0.02 0.02 -0.15 -0.04 7.32 7.17 1oj4A1 ASP 249 H 0.17 0.15 0.20 -0.55 8.40 8.37 1oj4A1 ASP 249 HA 0.11 0.17 0.63 -0.75 4.63 4.78 1oj4A1 ASP 249 HB2 0.07 -0.05 0.16 -0.04 2.71 2.85 1oj4A1 ASP 249 HB3 0.07 0.02 0.05 -0.04 2.70 2.80 1oj4A1 THR 250 H 0.09 0.06 0.03 -0.55 8.28 7.91 1oj4A1 THR 250 HA -0.08 0.35 0.99 -0.75 4.39 4.89 1oj4A1 THR 250 HB -0.20 -0.06 0.14 -0.04 4.32 4.16 1oj4A1 THR 250 HG23 -0.01 0.05 -0.14 -0.04 1.22 1.08 1oj4A1 GLU 251 H -0.98 0.24 0.14 -0.55 8.60 7.45 1oj4A1 GLU 251 HA -1.13 0.13 0.43 -0.75 4.29 2.97 1oj4A1 GLU 251 HB2 -3.15 0.08 0.08 -0.04 2.09 -0.94 1oj4A1 GLU 251 HB3 -0.92 -0.02 0.10 -0.04 1.99 1.12 1oj4A1 GLU 251 HG2 -0.54 -0.02 -0.23 -0.04 2.34 1.50 1oj4A1 GLU 251 HG3 -0.95 0.02 -0.02 -0.04 2.34 1.36 1oj4A1 SER 252 H -0.38 0.09 -0.09 -0.55 8.46 7.53 1oj4A1 SER 252 HA -0.24 0.13 0.35 -0.75 4.49 3.97 1oj4A1 SER 252 HB2 -0.18 0.00 0.09 -0.04 3.95 3.82 1oj4A1 SER 252 HB3 -0.14 0.00 -0.07 -0.04 3.93 3.68 1oj4A1 GLU 253 H -0.20 0.06 -0.22 -0.55 8.60 7.69 1oj4A1 GLU 253 HA -0.18 0.10 0.42 -0.75 4.29 3.88 1oj4A1 GLU 253 HB2 -0.05 -0.03 0.09 -0.04 2.09 2.06 1oj4A1 GLU 253 HB3 -0.07 0.00 0.06 -0.04 1.99 1.94 1oj4A1 GLU 253 HG2 -0.05 0.04 -0.08 -0.04 2.34 2.20 1oj4A1 GLU 253 HG3 -0.00 0.01 0.04 -0.04 2.34 2.35 1oj4A1 ALA 254 H -0.47 0.30 -0.29 -0.55 8.40 7.39 1oj4A1 ALA 254 HA -1.79 0.08 0.25 -0.75 4.34 2.13 1oj4A1 ALA 254 HB3 -0.22 0.04 -0.08 -0.04 1.41 1.11 1oj4A1 ARG 255 H -0.32 0.55 -0.21 -0.55 8.46 7.93 1oj4A1 ARG 255 HA -0.16 0.06 0.34 -0.75 4.34 3.83 1oj4A1 ARG 255 HB2 -0.20 0.06 0.09 -0.04 1.90 1.81 1oj4A1 ARG 255 HB3 -0.13 -0.02 0.00 -0.04 1.80 1.62 1oj4A1 ARG 255 HG2 -0.08 -0.02 -0.01 -0.04 1.67 1.52 1oj4A1 ARG 255 HG3 -0.19 0.10 0.02 -0.04 1.67 1.55 1oj4A1 ARG 255 HD2 -0.14 -0.04 -0.06 -0.04 3.22 2.94 1oj4A1 ARG 255 HD3 -0.06 0.01 -0.02 -0.04 3.22 3.11 1oj4A1 GLN 256 H -0.25 0.40 -0.30 -0.55 8.47 7.78 1oj4A1 GLN 256 HA -0.13 0.00 0.53 -0.75 4.36 4.00 1oj4A1 GLN 256 HB2 -0.10 0.00 0.08 -0.04 2.15 2.08 1oj4A1 GLN 256 HB3 -0.15 0.00 0.13 -0.04 2.02 1.97 1oj4A1 GLN 256 HG2 -0.18 0.27 0.12 -0.04 2.40 2.56 1oj4A1 GLN 256 HG3 -0.11 -0.02 -0.23 -0.04 2.39 1.99 1oj4A1 GLN 256 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.86 1oj4A1 GLN 256 HE22 -0.01 0.07 -0.02 -0.04 7.69 7.69 1oj4A1 VAL 257 H -0.33 0.54 -0.15 -0.55 8.24 7.75 1oj4A1 VAL 257 HA -0.36 0.06 0.45 -0.75 4.13 3.54 1oj4A1 VAL 257 HB -0.36 0.10 0.10 -0.04 2.12 1.93 1oj4A1 VAL 257 HG13 -0.31 -0.00 -0.13 -0.04 0.97 0.48 1oj4A1 VAL 257 HG23 -0.03 0.02 -0.02 -0.04 0.95 0.88 1oj4A1 LEU 258 H -0.22 0.38 -0.25 -0.55 8.37 7.74 1oj4A1 LEU 258 HA -0.15 0.03 0.31 -0.75 4.35 3.79 1oj4A1 LEU 258 HB2 -0.11 0.01 -0.01 -0.04 1.64 1.49 1oj4A1 LEU 258 HB3 -0.11 0.10 0.06 -0.04 1.64 1.65 1oj4A1 LEU 258 HG -0.07 0.04 -0.25 -0.04 1.64 1.32 1oj4A1 LEU 258 HD13 -0.07 0.02 -0.15 -0.04 0.93 0.69 1oj4A1 LEU 258 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.69 1oj4A1 GLU 259 H -0.14 0.28 -0.32 -0.55 8.60 7.87 1oj4A1 GLU 259 HA -0.09 0.05 0.47 -0.75 4.29 3.96 1oj4A1 GLU 259 HB2 -0.10 0.09 0.08 -0.04 2.09 2.11 1oj4A1 GLU 259 HB3 -0.07 -0.05 0.03 -0.04 1.99 1.85 1oj4A1 GLU 259 HG2 -0.06 -0.04 0.02 -0.04 2.34 2.21 1oj4A1 GLU 259 HG3 -0.09 0.24 0.11 -0.04 2.34 2.56 1oj4A1 GLN 260 H -0.18 0.22 -0.39 -0.55 8.47 7.58 1oj4A1 GLN 260 HA -0.08 0.02 0.52 -0.75 4.36 4.07 1oj4A1 GLN 260 HB2 -0.29 0.10 0.15 -0.04 2.15 2.07 1oj4A1 GLN 260 HB3 -0.08 -0.06 -0.04 -0.04 2.02 1.80 1oj4A1 GLN 260 HG2 -0.02 -0.06 0.01 -0.04 2.40 2.29 1oj4A1 GLN 260 HG3 -0.09 0.04 0.01 -0.04 2.39 2.31 1oj4A1 GLN 260 HE21 -0.00 -0.06 -0.08 -0.04 6.97 6.79 1oj4A1 GLN 260 HE22 -0.06 0.02 -0.08 -0.04 7.69 7.52 1oj4A1 ALA 261 H -0.23 0.34 -0.16 -0.55 8.40 7.81 1oj4A1 ALA 261 HA -0.23 0.02 0.36 -0.75 4.34 3.73 1oj4A1 ALA 261 HB3 -0.24 -0.01 0.00 -0.04 1.41 1.13 1oj4A1 PRO 262 HA -0.44 0.06 0.44 -0.51 4.44 3.99 1oj4A1 PRO 262 HB2 -1.86 -0.08 -0.02 -0.04 2.28 0.28 1oj4A1 PRO 262 HB3 -0.96 -0.00 0.09 -0.04 2.02 1.11 1oj4A1 PRO 262 HG2 -2.10 0.03 0.05 -0.04 2.03 -0.03 1oj4A1 PRO 262 HG3 -1.73 0.08 0.09 -0.04 2.03 0.43 1oj4A1 PRO 262 HD2 -0.69 0.07 0.15 -0.04 3.68 3.17 1oj4A1 PRO 262 HD3 -0.71 0.20 0.19 -0.04 3.65 3.28 1oj4A1 GLU 263 H -0.17 0.13 0.20 -0.55 8.60 8.21 1oj4A1 GLU 263 HA -0.14 0.20 0.43 -0.75 4.29 4.03 1oj4A1 GLU 263 HB2 0.01 -0.05 0.13 -0.04 2.09 2.14 1oj4A1 GLU 263 HB3 -0.01 0.01 0.09 -0.04 1.99 2.04 1oj4A1 GLU 263 HG2 -0.05 0.05 0.06 -0.04 2.34 2.36 1oj4A1 GLU 263 HG3 -0.09 0.09 0.09 -0.04 2.34 2.39 1oj4A1 TRP 264 H -0.12 0.05 -0.19 -0.55 7.97 7.17 1oj4A1 TRP 264 HA -0.02 0.13 0.46 -0.75 4.62 4.44 1oj4A1 TRP 264 HB2 -0.01 0.07 0.13 -0.04 3.23 3.39 1oj4A1 TRP 264 HB3 -0.03 -0.02 0.09 -0.04 3.23 3.23 1oj4A1 TRP 264 HD1 -0.09 -0.03 0.04 -0.04 7.22 7.09 1oj4A1 TRP 264 HE1 -0.17 0.02 0.00 -0.04 10.20 10.01 1oj4A1 TRP 264 HE3 0.02 0.04 -0.14 -0.04 7.59 7.47 1oj4A1 TRP 264 HZ2 0.08 0.02 -0.04 -0.04 7.44 7.46 1oj4A1 TRP 264 HZ3 0.09 0.02 -0.04 -0.04 7.13 7.16 1oj4A1 TRP 264 HH2 0.29 -0.03 -0.17 -0.04 7.19 7.24 1oj4A1 LEU 265 H -0.49 0.41 -0.69 -0.55 8.37 7.05 1oj4A1 LEU 265 HA -0.19 0.03 0.44 -0.75 4.35 3.87 1oj4A1 LEU 265 HB2 -0.33 0.24 -0.03 -0.04 1.64 1.48 1oj4A1 LEU 265 HB3 -0.19 -0.08 -0.06 -0.04 1.64 1.27 1oj4A1 LEU 265 HG -0.68 0.08 -0.01 -0.04 1.64 0.98 1oj4A1 LEU 265 HD13 -0.14 -0.01 -0.06 -0.04 0.93 0.68 1oj4A1 LEU 265 HD23 -0.84 -0.04 -0.09 -0.04 0.89 -0.11 1oj4A1 ASN 266 H -0.04 0.42 -0.28 -0.55 8.53 8.08 1oj4A1 ASN 266 HA 0.02 0.03 0.32 -0.75 4.76 4.39 1oj4A1 ASN 266 HB2 0.08 0.18 0.02 -0.04 2.88 3.13 1oj4A1 ASN 266 HB3 0.06 -0.07 0.17 -0.04 2.79 2.91 1oj4A1 ASN 266 HD21 0.11 -0.10 -0.09 -0.04 7.03 6.91 1oj4A1 ASN 266 HD22 0.13 0.55 -0.04 -0.04 7.74 8.34 1oj4A1 GLY 267 H -0.05 0.03 -0.20 -0.55 8.43 7.67 1oj4A1 GLY 267 HA2 -0.07 0.41 0.58 -0.51 4.01 4.42 1oj4A1 GLY 267 HA3 -0.07 -0.08 0.17 -0.51 4.01 3.52 1oj4A1 PHE 268 H -0.36 0.51 0.37 -0.55 8.34 8.30 1oj4A1 PHE 268 HA -0.03 0.09 0.52 -0.75 4.62 4.45 1oj4A1 PHE 268 HB2 -0.18 -0.02 0.11 -0.04 3.15 3.02 1oj4A1 PHE 268 HB3 -0.04 0.10 -0.04 -0.04 3.06 3.03 1oj4A1 PHE 268 HD2 -0.32 0.10 -0.32 -0.04 7.28 6.70 1oj4A1 PHE 268 HE2 -0.18 -0.03 -0.17 -0.04 7.38 6.96 1oj4A1 PHE 268 HZ -0.07 -0.03 -0.13 -0.04 7.32 7.05 1oj4A1 VAL 269 H 0.19 0.19 0.16 -0.55 8.24 8.22 1oj4A1 VAL 269 HA 0.10 0.42 1.14 -0.75 4.13 5.04 1oj4A1 VAL 269 HB 0.12 -0.03 0.09 -0.04 2.12 2.26 1oj4A1 VAL 269 HG13 0.27 -0.00 -0.14 -0.04 0.97 1.06 1oj4A1 VAL 269 HG23 -0.02 -0.01 -0.25 -0.04 0.95 0.63 1oj4A1 ALA 270 H 0.28 0.60 0.32 -0.55 8.40 9.05 1oj4A1 ALA 270 HA 0.27 0.11 0.57 -0.75 4.34 4.54 1oj4A1 ALA 270 HB3 0.21 0.02 -0.18 -0.04 1.41 1.41 1oj4A1 LYS 271 H -0.28 0.19 0.17 -0.55 8.42 7.95 1oj4A1 LYS 271 HA -0.86 0.14 0.91 -0.75 4.32 3.76 1oj4A1 LYS 271 HB2 -2.36 -0.08 0.08 -0.04 1.87 -0.53 1oj4A1 LYS 271 HB3 -0.61 -0.02 0.09 -0.04 1.79 1.21 1oj4A1 LYS 271 HG2 -0.60 0.31 -0.06 -0.04 1.46 1.07 1oj4A1 LYS 271 HG3 -1.76 -0.07 -0.06 -0.04 1.46 -0.48 1oj4A1 LYS 271 HD2 -0.32 -0.08 -0.02 -0.04 1.69 1.23 1oj4A1 LYS 271 HD3 -0.30 -0.03 -0.06 -0.04 1.68 1.24 1oj4A1 LYS 271 HE2 -0.06 -0.06 -0.00 -0.04 2.99 2.83 1oj4A1 LYS 271 HE3 -0.16 0.16 0.00 -0.04 2.99 2.95 1oj4A1 GLY 272 H -0.16 0.73 0.36 -0.55 8.43 8.80 1oj4A1 GLY 272 HA2 0.06 0.28 0.77 -0.51 4.01 4.61 1oj4A1 GLY 272 HA3 0.23 -0.04 0.35 -0.51 4.01 4.04 1oj4A1 VAL 273 H 0.07 0.77 0.25 -0.55 8.24 8.78 1oj4A1 VAL 273 HA 0.01 0.13 0.88 -0.75 4.13 4.39 1oj4A1 VAL 273 HB 0.03 -0.03 0.02 -0.04 2.12 2.11 1oj4A1 VAL 273 HG13 -0.05 -0.00 -0.23 -0.04 0.97 0.64 1oj4A1 VAL 273 HG23 0.09 -0.01 -0.22 -0.04 0.95 0.77 1oj4A1 ASN 274 H 0.06 0.15 0.15 -0.55 8.53 8.35 1oj4A1 ASN 274 HA 0.10 0.08 0.73 -0.75 4.76 4.91 1oj4A1 ASN 274 HB2 0.07 -0.00 0.11 -0.04 2.88 3.02 1oj4A1 ASN 274 HB3 0.09 0.04 0.21 -0.04 2.79 3.09 1oj4A1 ASN 274 HD21 0.05 0.64 -0.06 -0.04 7.03 7.61 1oj4A1 ASN 274 HD22 0.05 -0.08 -0.00 -0.04 7.74 7.67 1oj4A1 LEU 275 H 0.06 0.05 -0.04 -0.55 8.37 7.90 1oj4A1 LEU 275 HA -0.16 0.35 1.02 -0.75 4.35 4.81 1oj4A1 LEU 275 HB2 -0.02 -0.02 0.06 -0.04 1.64 1.62 1oj4A1 LEU 275 HB3 -0.02 -0.08 0.09 -0.04 1.64 1.59 1oj4A1 LEU 275 HG -0.11 0.10 -0.22 -0.04 1.64 1.37 1oj4A1 LEU 275 HD13 -0.31 0.06 0.05 -0.04 0.93 0.68 1oj4A1 LEU 275 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1oj4A1 SER 276 H -0.47 0.78 0.20 -0.55 8.46 8.43 1oj4A1 SER 276 HA -0.59 0.10 0.35 -0.75 4.49 3.59 1oj4A1 SER 276 HB2 -2.03 0.06 0.05 -0.04 3.95 1.98 1oj4A1 SER 276 HB3 -0.54 0.05 0.21 -0.04 3.93 3.62 1oj4A1 PRO 277 HA -0.05 0.08 0.48 -0.51 4.44 4.44 1oj4A1 PRO 277 HB2 -0.03 -0.01 -0.03 -0.04 2.28 2.17 1oj4A1 PRO 277 HB3 -0.03 0.03 0.05 -0.04 2.02 2.03 1oj4A1 PRO 277 HG2 0.03 0.09 0.13 -0.04 2.03 2.24 1oj4A1 PRO 277 HG3 0.00 0.02 0.05 -0.04 2.03 2.07 1oj4A1 PRO 277 HD2 -0.10 0.09 0.19 -0.04 3.68 3.82 1oj4A1 PRO 277 HD3 -0.02 0.22 0.09 -0.04 3.65 3.89 1oj4A1 LEU 278 H -0.07 0.08 -0.34 -0.55 8.37 7.49 1oj4A1 LEU 278 HA -0.01 0.08 0.45 -0.75 4.35 4.12 1oj4A1 LEU 278 HB2 -0.01 0.08 0.04 -0.04 1.64 1.71 1oj4A1 LEU 278 HB3 0.05 -0.05 0.06 -0.04 1.64 1.66 1oj4A1 LEU 278 HG -0.25 0.05 -0.27 -0.04 1.64 1.12 1oj4A1 LEU 278 HD13 0.12 0.03 0.04 -0.04 0.93 1.08 1oj4A1 LEU 278 HD23 -0.06 0.02 -0.08 -0.04 0.89 0.72 1oj4A1 HIS 279 H 0.16 0.06 -0.14 -0.55 8.41 7.95 1oj4A1 HIS 279 HA -0.04 0.10 0.36 -0.75 4.63 4.30 1oj4A1 HIS 279 HB2 -0.17 0.01 0.10 -0.04 3.26 3.16 1oj4A1 HIS 279 HB3 -0.08 0.01 0.03 -0.04 3.20 3.12 1oj4A1 HIS 279 HD2 -0.02 -0.03 -0.02 -0.04 6.97 6.86 1oj4A1 HIS 279 HE1 -0.05 0.20 -0.11 -0.04 7.75 7.74 1oj4A1 ARG 280 H -0.01 0.43 -0.22 -0.55 8.46 8.10 1oj4A1 ARG 280 HA -0.01 -0.00 0.36 -0.75 4.34 3.93 1oj4A1 ARG 280 HB2 -0.03 0.00 -0.05 -0.04 1.90 1.78 1oj4A1 ARG 280 HB3 -0.04 0.00 0.09 -0.04 1.80 1.81 1oj4A1 ARG 280 HG2 -0.03 0.00 -0.11 -0.04 1.67 1.49 1oj4A1 ARG 280 HG3 -0.02 0.00 -0.03 -0.04 1.67 1.57 1oj4A1 ARG 280 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.13 1oj4A1 ARG 280 HD3 -0.01 0.00 -0.04 -0.04 3.22 3.13 1oj4A1 ALA 281 H -0.05 0.47 -0.27 -0.55 8.40 8.00 1oj4A1 ALA 281 HA -0.09 -0.04 0.25 -0.75 4.34 3.71 1oj4A1 ALA 281 HB3 -0.13 0.00 0.16 -0.04 1.41 1.40 1oj4A1 LEU 283 HA -0.00 -0.07 0.11 -0.75 4.35 3.64 1oj4A1 LEU 283 HB2 -0.02 0.15 0.08 -0.04 1.64 1.81 1oj4A1 LEU 283 HB3 -0.00 -0.13 0.05 -0.04 1.64 1.52 1oj4A1 LEU 283 HG 0.00 0.22 0.13 -0.04 1.64 1.95 1oj4A1 LEU 283 HD13 0.01 -0.04 0.03 -0.04 0.93 0.88 1oj4A1 LEU 283 HD23 0.03 -0.03 0.02 -0.04 0.89 0.86