============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 1 1.000 -38.226 -14.668 41.194 -99.200 -91.000 TYR 20 0.840 -34.274 -16.650 18.696 -99.200 -91.000 PHE 27 1.000 -40.788 -8.437 8.466 -99.200 -91.000 TYR 33 0.840 -32.958 -1.308 6.582 -99.200 -91.000 HIS 36 0.900 -27.342 -3.463 8.835 -99.200 -91.000 TYR 37 0.840 -20.437 -1.350 13.538 -99.200 -91.000 TYR 40 0.840 -25.687 2.190 1.785 -99.200 -91.000 TRP 48 1.040 -30.592 2.248 15.266 -99.200 -91.000 TRP6 48 1.020 -31.188 4.243 14.150 -99.200 -91.000 TYR 50 0.840 -21.809 3.613 15.273 -99.200 -91.000 HIS 53 0.900 -23.355 -4.856 17.429 -99.200 -91.000 HIS 57 0.900 -28.884 -13.205 20.866 -99.200 -91.000 HIS 62 0.900 -26.013 -16.119 18.479 -99.200 -91.000 PHE 65 1.000 -24.741 -23.372 25.229 -99.200 -91.000 TRP 69 1.040 -22.072 -19.136 29.571 -99.200 -91.000 TRP6 69 1.020 -20.048 -19.449 30.742 -99.200 -91.000 PHE 70 1.000 -26.109 -9.289 29.936 -99.200 -91.000 PHE 71 1.000 -31.114 -13.780 34.966 -99.200 -91.000 PHE 73 1.000 -20.288 -16.004 35.207 -99.200 -91.000 PHE 81 1.000 -17.858 -4.947 40.720 -99.200 -91.000 TYR 90 0.840 -26.024 -3.529 25.927 -99.200 -91.000 TYR 99 0.840 -13.546 0.836 15.236 -99.200 -91.000 TYR 103 0.840 -9.482 -3.081 10.144 -99.200 -91.000 PHE 109 1.000 -20.751 -7.156 13.707 -99.200 -91.000 PHE 110 1.000 -27.808 -8.994 12.860 -99.200 -91.000 TYR 117 0.840 -16.186 -15.017 25.051 -99.200 -91.000 TYR 122 0.840 -15.786 -4.981 35.731 -99.200 -91.000 PHE 124 1.000 -9.329 -14.435 34.647 -99.200 -91.000 HIS 131 0.900 -11.005 -14.481 46.222 -99.200 -91.000 HIS 132 0.900 -11.142 -9.812 49.995 -99.200 -91.000 PHE 134 1.000 -17.347 -10.559 41.503 -99.200 -91.000 PHE 140 1.000 -19.895 -27.857 37.083 -99.200 -91.000 PHE 141 1.000 -21.806 -21.306 34.520 -99.200 -91.000 PHE 152 1.000 -12.028 -17.235 21.234 -99.200 -91.000 PHE 157 1.000 -22.220 -23.067 19.542 -99.200 -91.000 HIS 166 0.900 -17.006 -14.879 20.392 -99.200 -91.000 TRP 176 1.040 -14.772 -0.346 32.798 -99.200 -91.000 TRP6 176 1.020 -16.300 0.261 31.096 -99.200 -91.000 PHE 178 1.000 -4.212 -3.371 36.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nr9A1 PHE 4 HA 0.02 -0.07 0.13 -0.75 4.62 3.95 2nr9A1 PHE 4 HB2 0.01 -0.13 0.00 -0.04 3.15 2.99 2nr9A1 PHE 4 HB3 0.00 0.01 0.01 -0.04 3.06 3.04 2nr9A1 PHE 4 HD2 0.00 -0.09 -0.32 -0.04 7.28 6.83 2nr9A1 PHE 4 HE2 -0.00 0.01 -0.09 -0.04 7.38 7.26 2nr9A1 PHE 4 HZ -0.00 0.01 -0.06 -0.04 7.32 7.23 2nr9A1 LEU 5 H 0.28 0.05 -0.01 -0.55 8.37 8.14 2nr9A1 LEU 5 HA 0.01 0.14 0.69 -0.75 4.35 4.43 2nr9A1 LEU 5 HB2 0.08 0.03 0.03 -0.04 1.64 1.73 2nr9A1 LEU 5 HB3 0.10 -0.13 0.22 -0.04 1.64 1.78 2nr9A1 LEU 5 HG 0.00 0.12 -0.22 -0.04 1.64 1.51 2nr9A1 LEU 5 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.86 2nr9A1 LEU 5 HD23 0.02 -0.17 -0.15 -0.04 0.89 0.55 2nr9A1 ALA 6 H 0.11 0.13 0.09 -0.55 8.40 8.19 2nr9A1 ALA 6 HA 0.08 0.02 0.32 -0.75 4.34 4.01 2nr9A1 ALA 6 HB3 0.27 0.06 -0.01 -0.04 1.41 1.68 2nr9A1 GLN 7 H 0.02 -0.17 -1.21 -0.55 8.47 6.56 2nr9A1 GLN 7 HA -0.01 0.08 0.51 -0.75 4.36 4.18 2nr9A1 GLN 7 HB2 0.02 0.11 -0.21 -0.04 2.15 2.03 2nr9A1 GLN 7 HB3 -0.07 0.00 0.01 -0.04 2.02 1.91 2nr9A1 GLN 7 HG2 -0.08 -0.04 -0.22 -0.04 2.40 2.02 2nr9A1 GLN 7 HG3 -0.04 0.01 0.04 -0.04 2.39 2.35 2nr9A1 GLN 7 HE21 -0.04 -0.01 -0.02 -0.04 6.97 6.86 2nr9A1 GLN 7 HE22 -0.05 0.00 -0.02 -0.04 7.69 7.59 2nr9A1 GLN 8 H -0.10 0.26 0.09 -0.55 8.47 8.17 2nr9A1 GLN 8 HA -0.18 0.10 0.39 -0.75 4.36 3.92 2nr9A1 GLN 8 HB2 -0.10 0.08 0.14 -0.04 2.15 2.23 2nr9A1 GLN 8 HB3 -0.33 -0.09 0.14 -0.04 2.02 1.69 2nr9A1 GLN 8 HG2 -0.29 0.03 0.06 -0.04 2.40 2.16 2nr9A1 GLN 8 HG3 -0.32 -0.01 0.06 -0.04 2.39 2.08 2nr9A1 GLN 8 HE21 -0.17 0.03 0.01 -0.04 6.97 6.80 2nr9A1 GLN 8 HE22 -0.11 -0.03 0.00 -0.04 7.69 7.51 2nr9A1 GLY 9 H -0.23 0.11 0.18 -0.55 8.43 7.95 2nr9A1 GLY 9 HA2 -0.08 0.17 0.48 -0.51 4.01 4.08 2nr9A1 GLY 9 HA3 -0.12 -0.05 0.34 -0.51 4.01 3.67 2nr9A1 LYS 10 H -0.03 0.20 0.18 -0.55 8.42 8.21 2nr9A1 LYS 10 HA -0.00 0.14 0.44 -0.75 4.32 4.15 2nr9A1 LYS 10 HB2 -0.01 -0.04 0.14 -0.04 1.87 1.92 2nr9A1 LYS 10 HB3 0.00 0.05 0.03 -0.04 1.79 1.83 2nr9A1 LYS 10 HG2 0.01 0.02 0.03 -0.04 1.46 1.48 2nr9A1 LYS 10 HG3 -0.01 0.04 0.08 -0.04 1.46 1.53 2nr9A1 LYS 10 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.67 2nr9A1 LYS 10 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 2nr9A1 LYS 10 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2nr9A1 LYS 10 HE3 0.00 0.04 0.01 -0.04 2.99 2.99 2nr9A1 ILE 11 H -0.02 0.07 -0.02 -0.55 8.25 7.73 2nr9A1 ILE 11 HA 0.00 0.14 0.46 -0.75 4.18 4.03 2nr9A1 ILE 11 HB -0.02 -0.05 0.09 -0.04 1.89 1.87 2nr9A1 ILE 11 HG12 -0.00 -0.10 0.08 -0.04 1.49 1.42 2nr9A1 ILE 11 HG13 0.01 0.15 0.06 -0.04 1.21 1.39 2nr9A1 ILE 11 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 2nr9A1 ILE 11 HD13 0.01 0.03 -0.03 -0.04 0.88 0.85 2nr9A1 THR 12 H -0.07 0.03 -0.24 -0.55 8.28 7.45 2nr9A1 THR 12 HA 0.05 0.07 0.31 -0.75 4.39 4.06 2nr9A1 THR 12 HB -0.22 0.08 0.06 -0.04 4.32 4.20 2nr9A1 THR 12 HG23 -0.43 0.05 -0.11 -0.04 1.22 0.69 2nr9A1 LEU 13 H -0.01 0.48 -0.26 -0.55 8.37 8.03 2nr9A1 LEU 13 HA 0.21 0.03 0.38 -0.75 4.35 4.22 2nr9A1 LEU 13 HB2 0.04 0.00 0.11 -0.04 1.64 1.75 2nr9A1 LEU 13 HB3 0.08 0.00 -0.06 -0.04 1.64 1.62 2nr9A1 LEU 13 HG 0.04 -0.00 -0.03 -0.04 1.64 1.60 2nr9A1 LEU 13 HD13 0.04 -0.01 -0.24 -0.04 0.93 0.68 2nr9A1 LEU 13 HD23 0.32 0.03 -0.08 -0.04 0.89 1.11 2nr9A1 ILE 14 H 0.03 0.56 -0.14 -0.55 8.25 8.16 2nr9A1 ILE 14 HA 0.03 0.02 0.41 -0.75 4.18 3.88 2nr9A1 ILE 14 HB 0.01 0.04 0.17 -0.04 1.89 2.07 2nr9A1 ILE 14 HG12 0.02 -0.03 0.03 -0.04 1.49 1.47 2nr9A1 ILE 14 HG13 0.02 0.18 0.10 -0.04 1.21 1.46 2nr9A1 ILE 14 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.72 2nr9A1 ILE 14 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 2nr9A1 LEU 15 H 0.05 0.61 -0.17 -0.55 8.37 8.31 2nr9A1 LEU 15 HA -0.08 0.04 0.48 -0.75 4.35 4.04 2nr9A1 LEU 15 HB2 0.16 0.09 0.10 -0.04 1.64 1.95 2nr9A1 LEU 15 HB3 -0.27 -0.04 -0.02 -0.04 1.64 1.26 2nr9A1 LEU 15 HG -0.12 0.06 0.01 -0.04 1.64 1.55 2nr9A1 LEU 15 HD13 -0.29 -0.02 -0.10 -0.04 0.93 0.47 2nr9A1 LEU 15 HD23 -0.50 -0.00 -0.04 -0.04 0.89 0.30 2nr9A1 THR 16 H 0.16 0.62 -0.07 -0.55 8.28 8.44 2nr9A1 THR 16 HA 0.08 -0.01 0.47 -0.75 4.39 4.18 2nr9A1 THR 16 HB 0.18 0.08 0.16 -0.04 4.32 4.71 2nr9A1 THR 16 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.15 2nr9A1 ALA 17 H 0.06 0.68 -0.05 -0.55 8.40 8.54 2nr9A1 ALA 17 HA 0.02 -0.01 0.35 -0.75 4.34 3.94 2nr9A1 ALA 17 HB3 0.03 0.02 0.08 -0.04 1.41 1.49 2nr9A1 LEU 18 H 0.01 0.46 -0.31 -0.55 8.37 7.99 2nr9A1 LEU 18 HA 0.01 0.02 0.54 -0.75 4.35 4.16 2nr9A1 LEU 18 HB2 -0.01 0.10 0.19 -0.04 1.64 1.88 2nr9A1 LEU 18 HB3 0.01 -0.03 -0.04 -0.04 1.64 1.54 2nr9A1 LEU 18 HG 0.00 0.12 0.06 -0.04 1.64 1.78 2nr9A1 LEU 18 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 2nr9A1 LEU 18 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 2nr9A1 CYS 19 H 0.01 0.52 -0.10 -0.55 8.50 8.38 2nr9A1 CYS 19 HA 0.09 0.15 0.57 -0.75 4.58 4.63 2nr9A1 CYS 19 HB2 -0.02 0.16 0.24 -0.04 2.97 3.30 2nr9A1 CYS 19 HB3 -0.04 -0.12 0.01 -0.04 2.97 2.77 2nr9A1 VAL 20 H 0.01 0.55 -0.09 -0.55 8.24 8.17 2nr9A1 VAL 20 HA 0.03 -0.03 0.40 -0.75 4.13 3.78 2nr9A1 VAL 20 HB 0.01 0.12 0.12 -0.04 2.12 2.33 2nr9A1 VAL 20 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.85 2nr9A1 VAL 20 HG23 -0.03 0.06 0.01 -0.04 0.95 0.94 2nr9A1 LEU 21 H 0.03 0.54 -0.20 -0.55 8.37 8.20 2nr9A1 LEU 21 HA 0.03 -0.01 0.41 -0.75 4.35 4.03 2nr9A1 LEU 21 HB2 0.01 0.09 0.19 -0.04 1.64 1.89 2nr9A1 LEU 21 HB3 0.01 -0.05 0.03 -0.04 1.64 1.58 2nr9A1 LEU 21 HG 0.02 0.31 0.14 -0.04 1.64 2.07 2nr9A1 LEU 21 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 2nr9A1 LEU 21 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 2nr9A1 ILE 22 H 0.05 0.63 -0.10 -0.55 8.25 8.28 2nr9A1 ILE 22 HA 0.00 0.01 0.53 -0.75 4.18 3.97 2nr9A1 ILE 22 HB 0.07 0.21 0.25 -0.04 1.89 2.39 2nr9A1 ILE 22 HG12 -0.00 -0.08 0.02 -0.04 1.49 1.39 2nr9A1 ILE 22 HG13 0.02 0.03 0.08 -0.04 1.21 1.30 2nr9A1 ILE 22 HG23 0.02 -0.04 -0.07 -0.04 0.93 0.79 2nr9A1 ILE 22 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 2nr9A1 TYR 23 H 0.18 0.60 -0.11 -0.55 8.29 8.40 2nr9A1 TYR 23 HA 0.02 -0.01 0.39 -0.75 4.56 4.21 2nr9A1 TYR 23 HB2 0.05 0.06 0.13 -0.04 3.06 3.26 2nr9A1 TYR 23 HB3 0.01 0.08 0.16 -0.04 2.98 3.19 2nr9A1 TYR 23 HD2 0.07 0.03 -0.06 -0.04 7.15 7.14 2nr9A1 TYR 23 HE2 0.09 -0.01 -0.28 -0.04 6.85 6.61 2nr9A1 ILE 24 H 0.12 0.69 -0.01 -0.55 8.25 8.50 2nr9A1 ILE 24 HA -0.04 -0.03 0.35 -0.75 4.18 3.71 2nr9A1 ILE 24 HB 0.02 0.11 0.14 -0.04 1.89 2.12 2nr9A1 ILE 24 HG12 0.10 0.26 0.15 -0.04 1.49 1.96 2nr9A1 ILE 24 HG13 0.04 -0.04 -0.01 -0.04 1.21 1.15 2nr9A1 ILE 24 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.78 2nr9A1 ILE 24 HD13 0.07 -0.03 0.00 -0.04 0.88 0.88 2nr9A1 ALA 25 H -0.02 0.52 -0.34 -0.55 8.40 8.01 2nr9A1 ALA 25 HA -0.07 -0.01 0.37 -0.75 4.34 3.88 2nr9A1 ALA 25 HB3 -0.07 0.04 0.11 -0.04 1.41 1.45 2nr9A1 GLN 26 H -0.11 0.52 -0.20 -0.55 8.47 8.13 2nr9A1 GLN 26 HA -0.13 -0.08 0.19 -0.75 4.36 3.58 2nr9A1 GLN 26 HB2 -0.29 0.24 0.19 -0.04 2.15 2.25 2nr9A1 GLN 26 HB3 -0.15 -0.13 0.07 -0.04 2.02 1.77 2nr9A1 GLN 26 HG2 -0.10 -0.13 0.08 -0.04 2.40 2.21 2nr9A1 GLN 26 HG3 -0.06 0.38 0.09 -0.04 2.39 2.76 2nr9A1 GLN 26 HE21 0.07 0.45 0.15 -0.04 6.97 7.60 2nr9A1 GLN 26 HE22 -0.05 -0.11 0.06 -0.04 7.69 7.55 2nr9A1 GLN 27 H -0.17 0.49 -0.50 -0.55 8.47 7.74 2nr9A1 GLN 27 HA -0.11 0.04 0.46 -0.75 4.36 4.00 2nr9A1 GLN 27 HB2 -0.10 0.10 0.04 -0.04 2.15 2.16 2nr9A1 GLN 27 HB3 -0.09 -0.08 0.08 -0.04 2.02 1.88 2nr9A1 GLN 27 HG2 -0.43 0.34 -0.02 -0.04 2.40 2.25 2nr9A1 GLN 27 HG3 -0.25 -0.09 -0.07 -0.04 2.39 1.94 2nr9A1 GLN 27 HE21 -0.49 -0.04 -0.14 -0.04 6.97 6.25 2nr9A1 GLN 27 HE22 -1.26 0.12 -0.11 -0.04 7.69 6.40 2nr9A1 LEU 28 H -0.07 0.40 -0.19 -0.55 8.37 7.97 2nr9A1 LEU 28 HA -0.01 0.22 1.04 -0.75 4.35 4.84 2nr9A1 LEU 28 HB2 -0.02 -0.02 0.26 -0.04 1.64 1.82 2nr9A1 LEU 28 HB3 -0.01 -0.03 0.12 -0.04 1.64 1.69 2nr9A1 LEU 28 HG -0.03 -0.00 -0.13 -0.04 1.64 1.43 2nr9A1 LEU 28 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 2nr9A1 LEU 28 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 2nr9A1 GLY 29 H 0.03 0.22 -0.38 -0.55 8.43 7.74 2nr9A1 GLY 29 HA2 0.14 0.01 0.39 -0.51 4.01 4.04 2nr9A1 GLY 29 HA3 0.11 0.11 0.57 -0.51 4.01 4.29 2nr9A1 PHE 30 H -0.15 0.32 -0.01 -0.55 8.34 7.95 2nr9A1 PHE 30 HA -0.02 0.09 0.48 -0.75 4.62 4.42 2nr9A1 PHE 30 HB2 -0.01 -0.22 0.15 -0.04 3.15 3.04 2nr9A1 PHE 30 HB3 -0.01 0.39 0.17 -0.04 3.06 3.57 2nr9A1 PHE 30 HD2 -0.00 -0.17 -0.21 -0.04 7.28 6.86 2nr9A1 PHE 30 HE2 0.00 0.05 0.01 -0.04 7.38 7.41 2nr9A1 PHE 30 HZ -0.00 0.06 -0.00 -0.04 7.32 7.33 2nr9A1 GLU 31 H 0.06 0.27 0.21 -0.55 8.60 8.59 2nr9A1 GLU 31 HA -0.09 0.12 0.62 -0.75 4.29 4.18 2nr9A1 GLU 31 HB2 0.02 0.00 0.08 -0.04 2.09 2.15 2nr9A1 GLU 31 HB3 -0.06 0.01 0.10 -0.04 1.99 2.00 2nr9A1 GLU 31 HG2 -0.09 -0.04 0.12 -0.04 2.34 2.29 2nr9A1 GLU 31 HG3 -0.04 0.15 0.14 -0.04 2.34 2.55 2nr9A1 ASP 32 H 0.24 0.05 -0.19 -0.55 8.40 7.96 2nr9A1 ASP 32 HA 0.16 0.10 0.32 -0.75 4.63 4.45 2nr9A1 ASP 32 HB2 0.41 -0.04 0.08 -0.04 2.71 3.13 2nr9A1 ASP 32 HB3 0.16 0.07 -0.05 -0.04 2.70 2.84 2nr9A1 ASP 33 H 0.81 0.13 -0.13 -0.55 8.40 8.66 2nr9A1 ASP 33 HA 0.30 0.06 0.43 -0.75 4.63 4.67 2nr9A1 ASP 33 HB2 0.58 0.02 0.07 -0.04 2.71 3.34 2nr9A1 ASP 33 HB3 -0.60 0.04 0.09 -0.04 2.70 2.19 2nr9A1 ILE 34 H -0.13 0.19 -0.26 -0.55 8.25 7.50 2nr9A1 ILE 34 HA -0.02 0.02 0.28 -0.75 4.18 3.70 2nr9A1 ILE 34 HB -0.11 0.03 0.14 -0.04 1.89 1.91 2nr9A1 ILE 34 HG12 -0.10 -0.02 -0.00 -0.04 1.49 1.33 2nr9A1 ILE 34 HG13 -0.22 -0.03 0.03 -0.04 1.21 0.95 2nr9A1 ILE 34 HG23 -0.07 0.01 -0.12 -0.04 0.93 0.70 2nr9A1 ILE 34 HD13 -0.12 0.01 -0.05 -0.04 0.88 0.67 2nr9A1 MET 35 H 0.02 0.91 -0.04 -0.55 8.47 8.82 2nr9A1 MET 35 HA -0.05 -0.01 0.38 -0.75 4.52 4.09 2nr9A1 MET 35 HB2 0.12 0.06 0.08 -0.04 2.15 2.37 2nr9A1 MET 35 HB3 0.26 -0.02 -0.02 -0.04 2.03 2.21 2nr9A1 MET 35 HG2 -0.73 -0.03 -0.03 -0.04 2.63 1.80 2nr9A1 MET 35 HG3 -0.18 0.04 0.04 -0.04 2.56 2.43 2nr9A1 MET 35 HE3 -0.09 -0.01 -0.06 -0.04 2.10 1.90 2nr9A1 TYR 36 H 0.28 0.55 -0.15 -0.55 8.29 8.42 2nr9A1 TYR 36 HA 0.34 0.04 0.48 -0.75 4.56 4.67 2nr9A1 TYR 36 HB2 0.13 -0.06 0.08 -0.04 3.06 3.17 2nr9A1 TYR 36 HB3 0.11 0.12 0.18 -0.04 2.98 3.35 2nr9A1 TYR 36 HD2 0.11 0.01 -0.04 -0.04 7.15 7.19 2nr9A1 TYR 36 HE2 0.02 -0.04 -0.04 -0.04 6.85 6.75 2nr9A1 LEU 37 H 0.10 0.47 -0.08 -0.55 8.37 8.31 2nr9A1 LEU 37 HA -0.23 0.06 0.58 -0.75 4.35 4.00 2nr9A1 LEU 37 HB2 0.07 -0.03 0.06 -0.04 1.64 1.69 2nr9A1 LEU 37 HB3 0.02 0.07 0.06 -0.04 1.64 1.74 2nr9A1 LEU 37 HG -0.06 -0.04 0.04 -0.04 1.64 1.54 2nr9A1 LEU 37 HD13 -0.13 -0.02 -0.05 -0.04 0.93 0.69 2nr9A1 LEU 37 HD23 -0.07 -0.00 -0.09 -0.04 0.89 0.69 2nr9A1 MET 38 H 0.07 0.28 -0.29 -0.55 8.47 7.99 2nr9A1 MET 38 HA 0.20 0.06 0.44 -0.75 4.52 4.47 2nr9A1 MET 38 HB2 0.19 0.03 -0.05 -0.04 2.15 2.28 2nr9A1 MET 38 HB3 0.19 -0.06 -0.16 -0.04 2.03 1.96 2nr9A1 MET 38 HG2 0.05 -0.06 -0.04 -0.04 2.63 2.54 2nr9A1 MET 38 HG3 0.02 -0.09 -0.06 -0.04 2.56 2.39 2nr9A1 MET 38 HE3 0.05 -0.01 -0.09 -0.04 2.10 2.01 2nr9A1 HIS 39 H 0.05 0.29 -0.09 -0.55 8.41 8.12 2nr9A1 HIS 39 HA -0.06 -0.01 0.47 -0.75 4.63 4.27 2nr9A1 HIS 39 HB2 -0.33 0.10 0.22 -0.04 3.26 3.21 2nr9A1 HIS 39 HB3 0.17 0.00 0.19 -0.04 3.20 3.52 2nr9A1 HIS 39 HD2 0.12 0.03 0.10 -0.04 6.97 7.17 2nr9A1 HIS 39 HE1 -0.09 -0.27 -0.02 -0.04 7.75 7.32 2nr9A1 TYR 40 H -0.29 0.10 0.24 -0.55 8.29 7.79 2nr9A1 TYR 40 HA -0.19 0.26 0.41 -0.75 4.56 4.29 2nr9A1 TYR 40 HB2 -0.67 -0.05 0.16 -0.04 3.06 2.46 2nr9A1 TYR 40 HB3 -0.42 -0.04 0.05 -0.04 2.98 2.53 2nr9A1 TYR 40 HD2 -0.08 0.10 -0.07 -0.04 7.15 7.06 2nr9A1 TYR 40 HE2 0.19 -0.00 -0.03 -0.04 6.85 6.97 2nr9A1 PRO 41 HA -0.19 -0.00 0.39 -0.51 4.44 4.13 2nr9A1 PRO 41 HB2 -0.29 -0.02 -0.04 -0.04 2.28 1.89 2nr9A1 PRO 41 HB3 -0.30 -0.08 -0.26 -0.04 2.02 1.34 2nr9A1 PRO 41 HG2 -1.42 0.01 -0.05 -0.04 2.03 0.53 2nr9A1 PRO 41 HG3 -0.92 0.18 -0.03 -0.04 2.03 1.22 2nr9A1 PRO 41 HD2 -2.42 0.06 0.05 -0.04 3.68 1.33 2nr9A1 PRO 41 HD3 -1.04 0.14 -0.13 -0.04 3.65 2.58 2nr9A1 ALA 42 H 0.12 0.12 0.15 -0.55 8.40 8.24 2nr9A1 ALA 42 HA 0.08 0.18 0.71 -0.75 4.34 4.55 2nr9A1 ALA 42 HB3 -0.00 0.03 0.10 -0.04 1.41 1.49 2nr9A1 TYR 43 H 0.10 0.24 -0.13 -0.55 8.29 7.95 2nr9A1 TYR 43 HA 0.01 0.16 0.74 -0.75 4.56 4.71 2nr9A1 TYR 43 HB2 0.04 0.06 -0.38 -0.04 3.06 2.73 2nr9A1 TYR 43 HB3 0.00 -0.20 0.00 -0.04 2.98 2.75 2nr9A1 TYR 43 HD2 0.03 0.04 0.02 -0.04 7.15 7.20 2nr9A1 TYR 43 HE2 0.03 0.02 0.02 -0.04 6.85 6.89 2nr9A1 GLU 44 H -0.16 0.25 0.14 -0.55 8.60 8.29 2nr9A1 GLU 44 HA -0.00 0.11 0.40 -0.75 4.29 4.04 2nr9A1 GLU 44 HB2 -0.09 -0.01 0.12 -0.04 2.09 2.07 2nr9A1 GLU 44 HB3 -0.02 0.05 0.03 -0.04 1.99 2.01 2nr9A1 GLU 44 HG2 -0.02 0.04 0.05 -0.04 2.34 2.37 2nr9A1 GLU 44 HG3 -0.08 0.00 0.08 -0.04 2.34 2.30 2nr9A1 GLU 45 H 0.15 0.07 -0.33 -0.55 8.60 7.94 2nr9A1 GLU 45 HA 0.05 0.14 0.51 -0.75 4.29 4.23 2nr9A1 GLU 45 HB2 0.33 0.00 0.01 -0.04 2.09 2.38 2nr9A1 GLU 45 HB3 0.11 0.05 0.06 -0.04 1.99 2.17 2nr9A1 GLU 45 HG2 0.08 0.04 0.01 -0.04 2.34 2.43 2nr9A1 GLU 45 HG3 0.11 -0.07 0.01 -0.04 2.34 2.35 2nr9A1 GLN 46 H 0.09 0.49 -0.28 -0.55 8.47 8.23 2nr9A1 GLN 46 HA -0.14 0.12 0.69 -0.75 4.36 4.29 2nr9A1 GLN 46 HB2 -0.03 -0.02 0.17 -0.04 2.15 2.23 2nr9A1 GLN 46 HB3 -0.25 0.09 0.15 -0.04 2.02 1.96 2nr9A1 GLN 46 HG2 -0.14 0.07 0.01 -0.04 2.40 2.30 2nr9A1 GLN 46 HG3 0.01 -0.12 -0.08 -0.04 2.39 2.16 2nr9A1 GLN 46 HE21 0.08 0.07 -0.02 -0.04 6.97 7.05 2nr9A1 GLN 46 HE22 -0.09 -0.02 -0.02 -0.04 7.69 7.52 2nr9A1 ASP 47 H -0.03 0.30 -0.31 -0.55 8.40 7.81 2nr9A1 ASP 47 HA -0.07 0.07 0.33 -0.75 4.63 4.21 2nr9A1 ASP 47 HB2 0.01 0.13 0.08 -0.04 2.71 2.90 2nr9A1 ASP 47 HB3 0.06 -0.01 0.01 -0.04 2.70 2.72 2nr9A1 SER 48 H -0.06 0.16 -0.52 -0.55 8.46 7.50 2nr9A1 SER 48 HA -0.01 0.13 0.57 -0.75 4.49 4.42 2nr9A1 SER 48 HB2 0.00 -0.03 0.08 -0.04 3.95 3.96 2nr9A1 SER 48 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 2nr9A1 GLU 49 H -0.30 0.29 -0.33 -0.55 8.60 7.72 2nr9A1 GLU 49 HA -0.70 0.03 0.65 -0.75 4.29 3.52 2nr9A1 GLU 49 HB2 -0.79 0.17 0.30 -0.04 2.09 1.73 2nr9A1 GLU 49 HB3 -2.11 -0.03 0.17 -0.04 1.99 -0.02 2nr9A1 GLU 49 HG2 -0.14 -0.01 0.03 -0.04 2.34 2.18 2nr9A1 GLU 49 HG3 -0.22 0.00 0.11 -0.04 2.34 2.20 2nr9A1 VAL 50 H -0.18 0.44 0.09 -0.55 8.24 8.04 2nr9A1 VAL 50 HA 0.09 0.13 0.15 -0.75 4.13 3.74 2nr9A1 VAL 50 HB 0.10 -0.02 0.09 -0.04 2.12 2.25 2nr9A1 VAL 50 HG13 0.12 -0.01 -0.07 -0.04 0.97 0.98 2nr9A1 VAL 50 HG23 0.06 0.07 0.05 -0.04 0.95 1.09 2nr9A1 TRP 51 H -0.05 0.12 -0.22 -0.55 7.97 7.28 2nr9A1 TRP 51 HA 0.05 0.06 0.54 -0.75 4.62 4.51 2nr9A1 TRP 51 HB2 0.01 -0.02 0.08 -0.04 3.23 3.26 2nr9A1 TRP 51 HB3 0.01 -0.01 0.09 -0.04 3.23 3.28 2nr9A1 TRP 51 HD1 -0.06 -0.05 -0.22 -0.04 7.22 6.85 2nr9A1 TRP 51 HE1 -0.16 0.56 0.13 -0.04 10.20 10.69 2nr9A1 TRP 51 HE3 -0.00 -0.05 0.02 -0.04 7.59 7.52 2nr9A1 TRP 51 HZ2 -0.13 0.05 0.05 -0.04 7.44 7.37 2nr9A1 TRP 51 HZ3 -0.01 0.01 0.04 -0.04 7.13 7.13 2nr9A1 TRP 51 HH2 -0.04 -0.00 0.03 -0.04 7.19 7.13 2nr9A1 ARG 52 H -1.11 0.46 -0.16 -0.55 8.46 7.09 2nr9A1 ARG 52 HA -0.17 0.09 0.27 -0.75 4.34 3.77 2nr9A1 ARG 52 HB2 -0.90 0.15 0.12 -0.04 1.90 1.23 2nr9A1 ARG 52 HB3 -0.57 0.05 0.04 -0.04 1.80 1.28 2nr9A1 ARG 52 HG2 -0.43 0.17 -0.04 -0.04 1.67 1.32 2nr9A1 ARG 52 HG3 -1.60 -0.16 0.10 -0.04 1.67 -0.03 2nr9A1 ARG 52 HD2 -0.68 0.03 0.13 -0.04 3.22 2.67 2nr9A1 ARG 52 HD3 -0.51 0.01 -0.08 -0.04 3.22 2.61 2nr9A1 TYR 53 H -0.23 0.30 -0.41 -0.55 8.29 7.40 2nr9A1 TYR 53 HA -0.06 0.08 0.51 -0.75 4.56 4.34 2nr9A1 TYR 53 HB2 -0.01 0.10 0.07 -0.04 3.06 3.17 2nr9A1 TYR 53 HB3 0.08 -0.05 0.12 -0.04 2.98 3.09 2nr9A1 TYR 53 HD2 -0.11 0.07 0.08 -0.04 7.15 7.15 2nr9A1 TYR 53 HE2 -0.13 0.04 -0.04 -0.04 6.85 6.67 2nr9A1 ILE 54 H 0.12 0.39 -0.34 -0.55 8.25 7.87 2nr9A1 ILE 54 HA -0.05 0.18 0.88 -0.75 4.18 4.43 2nr9A1 ILE 54 HB 0.11 0.06 0.08 -0.04 1.89 2.09 2nr9A1 ILE 54 HG12 0.14 0.00 -0.16 -0.04 1.49 1.43 2nr9A1 ILE 54 HG13 0.08 0.00 -0.02 -0.04 1.21 1.23 2nr9A1 ILE 54 HG23 -0.12 -0.03 -0.04 -0.04 0.93 0.70 2nr9A1 ILE 54 HD13 0.05 0.08 -0.15 -0.04 0.88 0.82 2nr9A1 SER 55 H 0.13 0.70 0.24 -0.55 8.46 8.99 2nr9A1 SER 55 HA 0.11 -0.05 0.25 -0.75 4.49 4.05 2nr9A1 SER 55 HB2 0.19 -0.07 0.03 -0.04 3.95 4.06 2nr9A1 SER 55 HB3 0.28 -0.06 0.05 -0.04 3.93 4.16 2nr9A1 HIS 56 H 0.13 0.24 -0.33 -0.55 8.41 7.90 2nr9A1 HIS 56 HA 0.32 0.07 0.36 -0.75 4.63 4.63 2nr9A1 HIS 56 HB2 -0.10 0.05 0.19 -0.04 3.26 3.37 2nr9A1 HIS 56 HB3 -0.05 0.07 0.18 -0.04 3.20 3.36 2nr9A1 HIS 56 HD2 0.19 0.32 -0.23 -0.04 6.97 7.21 2nr9A1 HIS 56 HE1 0.22 -0.12 0.02 -0.04 7.75 7.82 2nr9A1 THR 57 H -0.24 0.49 -0.49 -0.55 8.28 7.49 2nr9A1 THR 57 HA 0.10 0.13 0.31 -0.75 4.39 4.19 2nr9A1 THR 57 HB 0.09 -0.18 -0.01 -0.04 4.32 4.17 2nr9A1 THR 57 HG23 -0.28 0.03 0.03 -0.04 1.22 0.97 2nr9A1 LEU 58 H 0.10 0.68 -0.23 -0.55 8.37 8.37 2nr9A1 LEU 58 HA 0.12 0.07 0.69 -0.75 4.35 4.48 2nr9A1 LEU 58 HB2 0.10 0.25 0.10 -0.04 1.64 2.04 2nr9A1 LEU 58 HB3 0.08 -0.03 0.04 -0.04 1.64 1.68 2nr9A1 LEU 58 HG 0.06 -0.04 -0.07 -0.04 1.64 1.54 2nr9A1 LEU 58 HD13 0.10 -0.01 -0.17 -0.04 0.93 0.81 2nr9A1 LEU 58 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.90 2nr9A1 VAL 59 H 0.10 0.26 -0.24 -0.55 8.24 7.80 2nr9A1 VAL 59 HA 0.07 0.16 0.90 -0.75 4.13 4.51 2nr9A1 VAL 59 HB -0.17 0.05 0.04 -0.04 2.12 2.00 2nr9A1 VAL 59 HG13 -0.46 -0.00 -0.15 -0.04 0.97 0.32 2nr9A1 VAL 59 HG23 -0.09 0.02 -0.18 -0.04 0.95 0.67 2nr9A1 HIS 60 H 0.27 0.24 0.12 -0.55 8.41 8.49 2nr9A1 HIS 60 HA 0.32 0.20 0.81 -0.75 4.63 5.21 2nr9A1 HIS 60 HB2 -0.04 0.07 0.01 -0.04 3.26 3.27 2nr9A1 HIS 60 HB3 -0.02 -0.16 0.06 -0.04 3.20 3.03 2nr9A1 HIS 60 HD2 -1.08 -0.06 -0.19 -0.04 6.97 5.59 2nr9A1 HIS 60 HE1 -0.03 0.16 -0.05 -0.04 7.75 7.79 2nr9A1 LEU 61 H 0.87 0.05 0.15 -0.55 8.37 8.89 2nr9A1 LEU 61 HA 0.24 0.28 0.87 -0.75 4.35 4.99 2nr9A1 LEU 61 HB2 0.07 -0.06 0.07 -0.04 1.64 1.67 2nr9A1 LEU 61 HB3 0.12 0.04 0.12 -0.04 1.64 1.88 2nr9A1 LEU 61 HG 0.27 -0.04 -0.15 -0.04 1.64 1.67 2nr9A1 LEU 61 HD13 0.13 0.01 0.02 -0.04 0.93 1.04 2nr9A1 LEU 61 HD23 0.17 0.05 -0.22 -0.04 0.89 0.84 2nr9A1 SER 62 H 0.40 0.08 0.13 -0.55 8.46 8.52 2nr9A1 SER 62 HA 0.29 0.26 0.47 -0.75 4.49 4.76 2nr9A1 SER 62 HB2 0.15 -0.01 0.21 -0.04 3.95 4.26 2nr9A1 SER 62 HB3 0.13 0.28 -0.08 -0.04 3.93 4.22 2nr9A1 ASN 63 H 0.20 0.27 0.16 -0.55 8.53 8.62 2nr9A1 ASN 63 HA 0.01 0.14 0.47 -0.75 4.76 4.63 2nr9A1 ASN 63 HB2 0.14 0.00 0.10 -0.04 2.88 3.09 2nr9A1 ASN 63 HB3 0.11 0.06 0.03 -0.04 2.79 2.96 2nr9A1 ASN 63 HD21 0.13 0.07 0.01 -0.04 7.03 7.20 2nr9A1 ASN 63 HD22 0.11 0.02 0.03 -0.04 7.74 7.86 2nr9A1 LEU 64 H 0.19 0.12 -0.07 -0.55 8.37 8.06 2nr9A1 LEU 64 HA 0.30 0.16 0.57 -0.75 4.35 4.63 2nr9A1 LEU 64 HB2 0.27 -0.01 0.06 -0.04 1.64 1.91 2nr9A1 LEU 64 HB3 0.25 0.05 -0.03 -0.04 1.64 1.87 2nr9A1 LEU 64 HG 0.18 -0.04 0.01 -0.04 1.64 1.75 2nr9A1 LEU 64 HD13 0.18 0.03 -0.00 -0.04 0.93 1.10 2nr9A1 LEU 64 HD23 0.32 0.02 -0.01 -0.04 0.89 1.18 2nr9A1 HIS 65 H 0.32 0.03 -0.27 -0.55 8.41 7.94 2nr9A1 HIS 65 HA 0.28 0.09 0.39 -0.75 4.63 4.63 2nr9A1 HIS 65 HB2 0.21 0.07 0.12 -0.04 3.26 3.61 2nr9A1 HIS 65 HB3 0.19 -0.02 0.23 -0.04 3.20 3.56 2nr9A1 HIS 65 HD2 0.29 -0.04 0.07 -0.04 6.97 7.25 2nr9A1 HIS 65 HE1 0.09 0.42 0.04 -0.04 7.75 8.26 2nr9A1 ILE 66 H -0.04 0.47 -0.15 -0.55 8.25 7.99 2nr9A1 ILE 66 HA -0.59 0.01 0.27 -0.75 4.18 3.11 2nr9A1 ILE 66 HB -0.62 -0.03 0.05 -0.04 1.89 1.24 2nr9A1 ILE 66 HG12 -0.38 -0.00 -0.10 -0.04 1.49 0.97 2nr9A1 ILE 66 HG13 -0.97 -0.04 -0.00 -0.04 1.21 0.16 2nr9A1 ILE 66 HG23 -0.55 0.05 0.01 -0.04 0.93 0.41 2nr9A1 ILE 66 HD13 -0.36 0.01 -0.14 -0.04 0.88 0.35 2nr9A1 LEU 67 H 0.04 0.30 -0.35 -0.55 8.37 7.81 2nr9A1 LEU 67 HA -0.02 0.04 0.35 -0.75 4.35 3.97 2nr9A1 LEU 67 HB2 0.06 0.15 0.18 -0.04 1.64 1.99 2nr9A1 LEU 67 HB3 0.24 -0.06 0.21 -0.04 1.64 2.00 2nr9A1 LEU 67 HG -0.09 -0.02 -0.22 -0.04 1.64 1.27 2nr9A1 LEU 67 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.88 2nr9A1 LEU 67 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 2nr9A1 PHE 68 H 0.45 0.67 -0.05 -0.55 8.34 8.85 2nr9A1 PHE 68 HA 0.24 0.06 0.62 -0.75 4.62 4.78 2nr9A1 PHE 68 HB2 0.04 0.14 0.15 -0.04 3.15 3.44 2nr9A1 PHE 68 HB3 0.04 -0.05 0.01 -0.04 3.06 3.02 2nr9A1 PHE 68 HD2 0.08 0.03 0.05 -0.04 7.28 7.39 2nr9A1 PHE 68 HE2 0.06 -0.00 -0.01 -0.04 7.38 7.38 2nr9A1 PHE 68 HZ 0.03 0.03 -0.02 -0.04 7.32 7.31 2nr9A1 ASN 69 H 0.18 0.54 -0.05 -0.55 8.53 8.66 2nr9A1 ASN 69 HA 0.20 -0.00 0.36 -0.75 4.76 4.57 2nr9A1 ASN 69 HB2 -0.03 0.11 0.15 -0.04 2.88 3.07 2nr9A1 ASN 69 HB3 0.14 -0.04 -0.05 -0.04 2.79 2.80 2nr9A1 ASN 69 HD21 0.25 -0.04 0.04 -0.04 7.03 7.24 2nr9A1 ASN 69 HD22 0.29 -0.17 0.06 -0.04 7.74 7.87 2nr9A1 LEU 70 H 0.01 0.67 -0.06 -0.55 8.37 8.45 2nr9A1 LEU 70 HA 0.18 -0.01 0.42 -0.75 4.35 4.18 2nr9A1 LEU 70 HB2 -0.04 0.17 0.11 -0.04 1.64 1.83 2nr9A1 LEU 70 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.58 2nr9A1 LEU 70 HG -0.21 0.04 0.07 -0.04 1.64 1.50 2nr9A1 LEU 70 HD13 -0.08 -0.01 0.01 -0.04 0.93 0.81 2nr9A1 LEU 70 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.84 2nr9A1 SER 71 H 0.11 0.45 -0.26 -0.55 8.46 8.22 2nr9A1 SER 71 HA 0.01 0.05 0.53 -0.75 4.49 4.32 2nr9A1 SER 71 HB2 0.11 0.03 0.20 -0.04 3.95 4.25 2nr9A1 SER 71 HB3 -0.08 -0.06 0.04 -0.04 3.93 3.79 2nr9A1 TRP 72 H 0.51 0.55 -0.03 -0.55 7.97 8.45 2nr9A1 TRP 72 HA 0.16 0.01 0.45 -0.75 4.62 4.49 2nr9A1 TRP 72 HB2 0.12 0.13 0.16 -0.04 3.23 3.60 2nr9A1 TRP 72 HB3 0.10 -0.05 0.00 -0.04 3.23 3.25 2nr9A1 TRP 72 HD1 0.12 0.31 0.17 -0.04 7.22 7.77 2nr9A1 TRP 72 HE1 0.17 -0.02 0.01 -0.04 10.20 10.32 2nr9A1 TRP 72 HE3 -0.14 -0.03 0.00 -0.04 7.59 7.38 2nr9A1 TRP 72 HZ2 0.12 -0.02 -0.02 -0.04 7.44 7.48 2nr9A1 TRP 72 HZ3 -0.10 0.11 0.01 -0.04 7.13 7.10 2nr9A1 TRP 72 HH2 0.21 -0.05 -0.01 -0.04 7.19 7.29 2nr9A1 PHE 73 H 0.43 0.64 -0.09 -0.55 8.34 8.78 2nr9A1 PHE 73 HA 0.17 -0.02 0.48 -0.75 4.62 4.50 2nr9A1 PHE 73 HB2 0.15 0.00 0.06 -0.04 3.15 3.32 2nr9A1 PHE 73 HB3 0.13 0.07 0.07 -0.04 3.06 3.29 2nr9A1 PHE 73 HD2 0.10 0.03 -0.13 -0.04 7.28 7.23 2nr9A1 PHE 73 HE2 0.03 0.05 -0.04 -0.04 7.38 7.38 2nr9A1 PHE 73 HZ -0.07 0.00 -0.09 -0.04 7.32 7.12 2nr9A1 PHE 74 H 0.30 0.65 -0.20 -0.55 8.34 8.54 2nr9A1 PHE 74 HA -0.13 -0.04 0.40 -0.75 4.62 4.09 2nr9A1 PHE 74 HB2 0.02 0.10 0.17 -0.04 3.15 3.40 2nr9A1 PHE 74 HB3 -0.08 0.08 0.20 -0.04 3.06 3.22 2nr9A1 PHE 74 HD2 -0.08 -0.00 -0.09 -0.04 7.28 7.06 2nr9A1 PHE 74 HE2 -0.12 -0.00 -0.04 -0.04 7.38 7.18 2nr9A1 PHE 74 HZ -0.16 0.16 0.02 -0.04 7.32 7.29 2nr9A1 ILE 75 H -0.04 0.53 -0.09 -0.55 8.25 8.10 2nr9A1 ILE 75 HA -0.35 0.07 0.40 -0.75 4.18 3.55 2nr9A1 ILE 75 HB -0.57 0.04 0.19 -0.04 1.89 1.50 2nr9A1 ILE 75 HG12 -0.27 -0.01 0.04 -0.04 1.49 1.21 2nr9A1 ILE 75 HG13 -0.19 0.16 0.12 -0.04 1.21 1.26 2nr9A1 ILE 75 HG23 -1.26 -0.01 -0.14 -0.04 0.93 -0.52 2nr9A1 ILE 75 HD13 -0.63 -0.02 -0.02 -0.04 0.88 0.17 2nr9A1 PHE 76 H -0.03 0.61 0.03 -0.55 8.34 8.40 2nr9A1 PHE 76 HA -0.16 0.09 0.59 -0.75 4.62 4.39 2nr9A1 PHE 76 HB2 -0.01 0.10 0.05 -0.04 3.15 3.25 2nr9A1 PHE 76 HB3 -0.05 -0.00 -0.04 -0.04 3.06 2.93 2nr9A1 PHE 76 HD2 -0.11 0.12 0.06 -0.04 7.28 7.31 2nr9A1 PHE 76 HE2 -0.67 -0.03 -0.03 -0.04 7.38 6.61 2nr9A1 PHE 76 HZ -0.27 -0.15 -0.05 -0.04 7.32 6.81 2nr9A1 GLY 77 H -0.26 0.47 -0.00 -0.55 8.43 8.09 2nr9A1 GLY 77 HA2 -0.28 0.01 0.57 -0.51 4.01 3.80 2nr9A1 GLY 77 HA3 -0.94 0.13 0.36 -0.51 4.01 3.05 2nr9A1 GLY 78 H -0.42 0.42 -0.41 -0.55 8.43 7.47 2nr9A1 GLY 78 HA2 -0.33 -0.18 0.46 -0.51 4.01 3.45 2nr9A1 GLY 78 HA3 -0.44 0.25 0.34 -0.51 4.01 3.66 2nr9A1 MET 79 H -0.22 0.45 -0.05 -0.55 8.47 8.11 2nr9A1 MET 79 HA -0.05 0.06 0.44 -0.75 4.52 4.22 2nr9A1 MET 79 HB2 -0.01 0.06 0.17 -0.04 2.15 2.33 2nr9A1 MET 79 HB3 0.23 0.01 -0.04 -0.04 2.03 2.19 2nr9A1 MET 79 HG2 -0.10 0.00 0.06 -0.04 2.63 2.56 2nr9A1 MET 79 HG3 -0.32 0.26 0.13 -0.04 2.56 2.59 2nr9A1 MET 79 HE3 -0.41 -0.01 -0.05 -0.04 2.10 1.59 2nr9A1 ILE 80 H 0.03 0.49 -0.27 -0.55 8.25 7.95 2nr9A1 ILE 80 HA 0.45 0.06 0.42 -0.75 4.18 4.36 2nr9A1 ILE 80 HB -0.03 0.11 0.17 -0.04 1.89 2.10 2nr9A1 ILE 80 HG12 0.36 -0.02 0.00 -0.04 1.49 1.79 2nr9A1 ILE 80 HG13 0.13 0.24 0.11 -0.04 1.21 1.65 2nr9A1 ILE 80 HG23 -0.04 -0.02 -0.18 -0.04 0.93 0.65 2nr9A1 ILE 80 HD13 -0.10 -0.01 0.03 -0.04 0.88 0.76 2nr9A1 GLU 81 H -0.08 0.56 -0.07 -0.55 8.60 8.47 2nr9A1 GLU 81 HA -0.02 0.12 0.29 -0.75 4.29 3.93 2nr9A1 GLU 81 HB2 -0.11 -0.01 0.13 -0.04 2.09 2.06 2nr9A1 GLU 81 HB3 -0.13 0.11 0.21 -0.04 1.99 2.14 2nr9A1 GLU 81 HG2 -0.07 0.12 -0.16 -0.04 2.34 2.19 2nr9A1 GLU 81 HG3 -0.04 -0.06 -0.14 -0.04 2.34 2.06 2nr9A1 ARG 82 H -0.09 0.72 -0.06 -0.55 8.46 8.48 2nr9A1 ARG 82 HA -0.09 -0.01 0.42 -0.75 4.34 3.90 2nr9A1 ARG 82 HB2 -0.11 0.11 0.12 -0.04 1.90 1.98 2nr9A1 ARG 82 HB3 -0.10 0.02 0.07 -0.04 1.80 1.74 2nr9A1 ARG 82 HG2 -0.10 0.03 0.02 -0.04 1.67 1.58 2nr9A1 ARG 82 HG3 -0.13 -0.16 0.06 -0.04 1.67 1.39 2nr9A1 ARG 82 HD2 -0.10 0.02 -0.03 -0.04 3.22 3.07 2nr9A1 ARG 82 HD3 -0.12 0.11 -0.15 -0.04 3.22 3.02 2nr9A1 THR 83 H -0.11 0.24 -0.43 -0.55 8.28 7.42 2nr9A1 THR 83 HA -0.32 0.18 0.86 -0.75 4.39 4.36 2nr9A1 THR 83 HB -0.64 -0.05 0.13 -0.04 4.32 3.72 2nr9A1 THR 83 HG23 -1.10 -0.02 0.01 -0.04 1.22 0.07 2nr9A1 PHE 84 H -0.03 0.71 0.21 -0.55 8.34 8.68 2nr9A1 PHE 84 HA 0.00 0.25 1.00 -0.75 4.62 5.11 2nr9A1 PHE 84 HB2 -0.01 -0.02 0.03 -0.04 3.15 3.10 2nr9A1 PHE 84 HB3 0.04 -0.06 0.13 -0.04 3.06 3.14 2nr9A1 PHE 84 HD2 0.10 0.01 0.03 -0.04 7.28 7.39 2nr9A1 PHE 84 HE2 0.36 -0.01 -0.07 -0.04 7.38 7.62 2nr9A1 PHE 84 HZ 0.22 -0.02 -0.10 -0.04 7.32 7.38 2nr9A1 GLY 85 H 0.02 0.41 0.07 -0.55 8.43 8.38 2nr9A1 GLY 85 HA2 0.00 0.09 0.40 -0.51 4.01 3.99 2nr9A1 GLY 85 HA3 0.04 0.14 0.83 -0.51 4.01 4.51 2nr9A1 SER 86 H 0.00 0.22 0.21 -0.55 8.46 8.35 2nr9A1 SER 86 HA -0.01 0.04 0.52 -0.75 4.49 4.28 2nr9A1 SER 86 HB2 0.00 0.09 0.13 -0.04 3.95 4.14 2nr9A1 SER 86 HB3 -0.00 -0.03 0.10 -0.04 3.93 3.96 2nr9A1 VAL 87 H 0.02 0.16 -0.06 -0.55 8.24 7.81 2nr9A1 VAL 87 HA 0.04 0.08 0.47 -0.75 4.13 3.96 2nr9A1 VAL 87 HB 0.04 0.05 0.10 -0.04 2.12 2.27 2nr9A1 VAL 87 HG13 0.06 0.02 -0.11 -0.04 0.97 0.91 2nr9A1 VAL 87 HG23 0.04 0.01 0.05 -0.04 0.95 1.00 2nr9A1 LYS 88 H 0.02 0.18 -0.29 -0.55 8.42 7.77 2nr9A1 LYS 88 HA -0.06 0.06 0.30 -0.75 4.32 3.86 2nr9A1 LYS 88 HB2 0.02 0.11 0.01 -0.04 1.87 1.96 2nr9A1 LYS 88 HB3 -0.01 0.16 -0.12 -0.04 1.79 1.78 2nr9A1 LYS 88 HG2 -0.20 0.06 -0.09 -0.04 1.46 1.20 2nr9A1 LYS 88 HG3 -0.45 -0.06 -0.30 -0.04 1.46 0.61 2nr9A1 LYS 88 HD2 -0.62 0.00 -0.04 -0.04 1.69 0.98 2nr9A1 LYS 88 HD3 -0.30 -0.09 0.03 -0.04 1.68 1.28 2nr9A1 LYS 88 HE2 0.05 0.01 0.00 -0.04 2.99 3.01 2nr9A1 LYS 88 HE3 0.00 0.06 -0.01 -0.04 2.99 3.00 2nr9A1 LEU 89 H -0.05 0.32 -0.28 -0.55 8.37 7.82 2nr9A1 LEU 89 HA -0.14 0.06 0.40 -0.75 4.35 3.91 2nr9A1 LEU 89 HB2 -0.07 0.06 0.04 -0.04 1.64 1.63 2nr9A1 LEU 89 HB3 -0.03 0.01 0.12 -0.04 1.64 1.70 2nr9A1 LEU 89 HG 0.06 0.00 -0.27 -0.04 1.64 1.39 2nr9A1 LEU 89 HD13 -0.06 0.01 0.06 -0.04 0.93 0.90 2nr9A1 LEU 89 HD23 -0.12 -0.00 -0.07 -0.04 0.89 0.65 2nr9A1 LEU 90 H 0.01 0.52 -0.13 -0.55 8.37 8.23 2nr9A1 LEU 90 HA 0.12 -0.01 0.33 -0.75 4.35 4.04 2nr9A1 LEU 90 HB2 0.04 0.16 0.21 -0.04 1.64 2.01 2nr9A1 LEU 90 HB3 0.08 0.06 0.10 -0.04 1.64 1.84 2nr9A1 LEU 90 HG 0.05 -0.05 0.03 -0.04 1.64 1.63 2nr9A1 LEU 90 HD13 0.06 0.00 -0.02 -0.04 0.93 0.94 2nr9A1 LEU 90 HD23 0.16 -0.00 0.01 -0.04 0.89 1.02 2nr9A1 MET 91 H 0.03 0.71 -0.12 -0.55 8.47 8.54 2nr9A1 MET 91 HA 0.15 -0.01 0.40 -0.75 4.52 4.30 2nr9A1 MET 91 HB2 0.03 0.12 0.13 -0.04 2.15 2.39 2nr9A1 MET 91 HB3 0.38 -0.03 -0.08 -0.04 2.03 2.26 2nr9A1 MET 91 HG2 0.17 -0.04 0.01 -0.04 2.63 2.73 2nr9A1 MET 91 HG3 0.11 0.07 0.04 -0.04 2.56 2.73 2nr9A1 MET 91 HE3 0.10 -0.01 -0.03 -0.04 2.10 2.12 2nr9A1 LEU 92 H -0.31 0.69 -0.01 -0.55 8.37 8.20 2nr9A1 LEU 92 HA -0.51 -0.00 0.49 -0.75 4.35 3.57 2nr9A1 LEU 92 HB2 -0.29 0.00 0.16 -0.04 1.64 1.47 2nr9A1 LEU 92 HB3 -0.28 0.00 -0.01 -0.04 1.64 1.32 2nr9A1 LEU 92 HG -1.27 0.09 0.06 -0.04 1.64 0.49 2nr9A1 LEU 92 HD13 -0.90 -0.01 -0.09 -0.04 0.93 -0.11 2nr9A1 LEU 92 HD23 -1.25 -0.01 -0.02 -0.04 0.89 -0.42 2nr9A1 TYR 93 H 0.13 0.59 -0.34 -0.55 8.29 8.12 2nr9A1 TYR 93 HA 0.07 -0.05 0.34 -0.75 4.56 4.17 2nr9A1 TYR 93 HB2 0.13 -0.06 0.05 -0.04 3.06 3.14 2nr9A1 TYR 93 HB3 0.06 0.20 0.20 -0.04 2.98 3.40 2nr9A1 TYR 93 HD2 0.02 -0.00 -0.04 -0.04 7.15 7.08 2nr9A1 TYR 93 HE2 -0.02 -0.01 -0.08 -0.04 6.85 6.70 2nr9A1 VAL 94 H 0.15 0.61 0.09 -0.55 8.24 8.54 2nr9A1 VAL 94 HA -0.21 0.03 0.48 -0.75 4.13 3.67 2nr9A1 VAL 94 HB 0.12 0.05 0.17 -0.04 2.12 2.41 2nr9A1 VAL 94 HG13 0.07 -0.01 -0.10 -0.04 0.97 0.89 2nr9A1 VAL 94 HG23 0.18 0.04 0.04 -0.04 0.95 1.17 2nr9A1 VAL 95 H 0.15 0.62 -0.10 -0.55 8.24 8.36 2nr9A1 VAL 95 HA 0.10 0.04 0.40 -0.75 4.13 3.90 2nr9A1 VAL 95 HB 0.55 0.12 0.14 -0.04 2.12 2.88 2nr9A1 VAL 95 HG13 0.17 -0.01 -0.14 -0.04 0.97 0.95 2nr9A1 VAL 95 HG23 0.19 -0.00 0.02 -0.04 0.95 1.11 2nr9A1 ALA 96 H 0.13 0.77 0.05 -0.55 8.40 8.80 2nr9A1 ALA 96 HA 0.13 -0.01 0.56 -0.75 4.34 4.27 2nr9A1 ALA 96 HB3 0.11 0.00 0.13 -0.04 1.41 1.60 2nr9A1 SER 97 H -0.10 0.61 -0.18 -0.55 8.46 8.25 2nr9A1 SER 97 HA 0.05 -0.12 0.35 -0.75 4.49 4.01 2nr9A1 SER 97 HB2 -0.26 0.13 0.23 -0.04 3.95 4.01 2nr9A1 SER 97 HB3 -0.23 0.01 0.16 -0.04 3.93 3.83 2nr9A1 ALA 98 H 0.06 0.43 -0.14 -0.55 8.40 8.21 2nr9A1 ALA 98 HA 0.34 0.32 0.59 -0.75 4.34 4.83 2nr9A1 ALA 98 HB3 0.08 -0.02 0.10 -0.04 1.41 1.54 2nr9A1 ILE 99 H 0.10 0.66 -0.02 -0.55 8.25 8.44 2nr9A1 ILE 99 HA 0.07 0.04 0.52 -0.75 4.18 4.06 2nr9A1 ILE 99 HB 0.07 0.08 0.18 -0.04 1.89 2.19 2nr9A1 ILE 99 HG12 -0.06 -0.04 0.04 -0.04 1.49 1.39 2nr9A1 ILE 99 HG13 0.02 0.06 0.08 -0.04 1.21 1.33 2nr9A1 ILE 99 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.77 2nr9A1 ILE 99 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 2nr9A1 THR 100 H 0.10 0.78 0.01 -0.55 8.28 8.61 2nr9A1 THR 100 HA -0.02 -0.01 0.41 -0.75 4.39 4.01 2nr9A1 THR 100 HB -0.03 -0.17 0.07 -0.04 4.32 4.14 2nr9A1 THR 100 HG23 0.06 0.01 -0.01 -0.04 1.22 1.24 2nr9A1 GLY 101 H 0.18 0.54 -0.23 -0.55 8.43 8.38 2nr9A1 GLY 101 HA2 -0.40 -0.04 0.44 -0.51 4.01 3.50 2nr9A1 GLY 101 HA3 0.01 0.22 0.30 -0.51 4.01 4.03 2nr9A1 TYR 102 H 0.21 0.51 -0.19 -0.55 8.29 8.27 2nr9A1 TYR 102 HA -0.04 0.03 0.44 -0.75 4.56 4.22 2nr9A1 TYR 102 HB2 0.14 0.12 0.19 -0.04 3.06 3.47 2nr9A1 TYR 102 HB3 0.01 0.14 0.23 -0.04 2.98 3.33 2nr9A1 TYR 102 HD2 0.06 0.02 -0.08 -0.04 7.15 7.11 2nr9A1 TYR 102 HE2 -0.04 -0.02 -0.03 -0.04 6.85 6.72 2nr9A1 VAL 103 H 0.05 0.52 -0.18 -0.55 8.24 8.08 2nr9A1 VAL 103 HA -0.04 0.04 0.37 -0.75 4.13 3.74 2nr9A1 VAL 103 HB -0.06 0.06 0.10 -0.04 2.12 2.18 2nr9A1 VAL 103 HG13 -0.07 -0.04 -0.17 -0.04 0.97 0.65 2nr9A1 VAL 103 HG23 0.08 0.03 0.03 -0.04 0.95 1.04 2nr9A1 GLN 104 H -0.35 0.72 -0.09 -0.55 8.47 8.20 2nr9A1 GLN 104 HA -0.34 -0.12 0.35 -0.75 4.36 3.50 2nr9A1 GLN 104 HB2 -0.66 -0.11 0.03 -0.04 2.15 1.36 2nr9A1 GLN 104 HB3 -1.44 0.14 0.08 -0.04 2.02 0.75 2nr9A1 GLN 104 HG2 -1.31 -0.01 -0.11 -0.04 2.40 0.92 2nr9A1 GLN 104 HG3 -0.72 0.14 -0.22 -0.04 2.39 1.55 2nr9A1 GLN 104 HE21 -0.32 -0.32 -0.32 -0.04 6.97 5.96 2nr9A1 GLN 104 HE22 -0.45 -0.00 -0.12 -0.04 7.69 7.08 2nr9A1 ASN 105 H -0.46 0.63 -0.31 -0.55 8.53 7.85 2nr9A1 ASN 105 HA -0.05 0.10 0.15 -0.75 4.76 4.20 2nr9A1 ASN 105 HB2 -0.55 0.07 0.01 -0.04 2.88 2.38 2nr9A1 ASN 105 HB3 -0.37 0.13 0.09 -0.04 2.79 2.60 2nr9A1 ASN 105 HD21 0.09 -0.05 -0.09 -0.04 7.03 6.94 2nr9A1 ASN 105 HD22 -0.00 0.02 -0.10 -0.04 7.74 7.62 2nr9A1 TYR 106 H -0.14 0.40 -0.24 -0.55 8.29 7.76 2nr9A1 TYR 106 HA -0.17 0.02 0.42 -0.75 4.56 4.09 2nr9A1 TYR 106 HB2 -0.33 0.02 0.11 -0.04 3.06 2.82 2nr9A1 TYR 106 HB3 -0.20 0.08 0.15 -0.04 2.98 2.97 2nr9A1 TYR 106 HD2 -0.11 -0.00 -0.04 -0.04 7.15 6.96 2nr9A1 TYR 106 HE2 -0.05 -0.03 -0.02 -0.04 6.85 6.71 2nr9A1 VAL 107 H -0.11 0.34 -0.17 -0.55 8.24 7.76 2nr9A1 VAL 107 HA -0.28 0.13 0.63 -0.75 4.13 3.86 2nr9A1 VAL 107 HB -0.10 -0.05 0.10 -0.04 2.12 2.03 2nr9A1 VAL 107 HG13 0.01 0.06 0.03 -0.04 0.97 1.02 2nr9A1 VAL 107 HG23 -0.14 -0.00 -0.05 -0.04 0.95 0.72 2nr9A1 SER 108 H -0.15 0.49 0.03 -0.55 8.46 8.28 2nr9A1 SER 108 HA -0.10 0.18 1.06 -0.75 4.49 4.88 2nr9A1 SER 108 HB2 -0.12 0.10 0.05 -0.04 3.95 3.93 2nr9A1 SER 108 HB3 -0.07 -0.04 0.14 -0.04 3.93 3.93 2nr9A1 GLY 109 H -0.09 0.40 0.11 -0.55 8.43 8.31 2nr9A1 GLY 109 HA2 -0.03 0.09 0.41 -0.51 4.01 3.97 2nr9A1 GLY 109 HA3 -0.03 0.10 0.71 -0.51 4.01 4.28 2nr9A1 PRO 110 HA -0.12 0.07 0.21 -0.51 4.44 4.09 2nr9A1 PRO 110 HB2 -0.18 0.08 0.05 -0.04 2.28 2.19 2nr9A1 PRO 110 HB3 0.04 0.16 -0.08 -0.04 2.02 2.10 2nr9A1 PRO 110 HG2 -0.13 0.01 -0.03 -0.04 2.03 1.84 2nr9A1 PRO 110 HG3 -0.04 -0.01 0.10 -0.04 2.03 2.05 2nr9A1 PRO 110 HD2 -0.04 0.12 0.17 -0.04 3.68 3.88 2nr9A1 PRO 110 HD3 -0.01 0.12 0.22 -0.04 3.65 3.93 2nr9A1 ALA 111 H -0.02 0.24 -0.75 -0.55 8.40 7.31 2nr9A1 ALA 111 HA -0.27 0.13 0.71 -0.75 4.34 4.15 2nr9A1 ALA 111 HB3 -0.04 0.00 0.07 -0.04 1.41 1.39 2nr9A1 PHE 112 H -0.84 0.46 0.05 -0.55 8.34 7.46 2nr9A1 PHE 112 HA -0.11 0.12 0.67 -0.75 4.62 4.55 2nr9A1 PHE 112 HB2 -0.10 -0.07 0.12 -0.04 3.15 3.06 2nr9A1 PHE 112 HB3 -0.15 0.15 -0.14 -0.04 3.06 2.88 2nr9A1 PHE 112 HD2 -0.17 0.09 -0.31 -0.04 7.28 6.85 2nr9A1 PHE 112 HE2 -0.66 0.01 -0.13 -0.04 7.38 6.55 2nr9A1 PHE 112 HZ -0.91 0.08 0.03 -0.04 7.32 6.48 2nr9A1 PHE 113 H 0.26 0.47 0.33 -0.55 8.34 8.84 2nr9A1 PHE 113 HA 0.18 0.24 0.85 -0.75 4.62 5.14 2nr9A1 PHE 113 HB2 0.12 -0.13 -0.10 -0.04 3.15 3.00 2nr9A1 PHE 113 HB3 0.08 0.15 -0.06 -0.04 3.06 3.19 2nr9A1 PHE 113 HD2 0.08 0.02 -0.02 -0.04 7.28 7.32 2nr9A1 PHE 113 HE2 0.06 -0.02 -0.16 -0.04 7.38 7.22 2nr9A1 PHE 113 HZ 0.12 0.14 0.08 -0.04 7.32 7.63 2nr9A1 GLY 114 H 0.22 0.54 0.40 -0.55 8.43 9.04 2nr9A1 GLY 114 HA2 -0.62 0.10 0.41 -0.51 4.01 3.39 2nr9A1 GLY 114 HA3 0.15 0.07 0.97 -0.51 4.01 4.69 2nr9A1 LEU 115 H 0.13 0.11 0.15 -0.55 8.37 8.22 2nr9A1 LEU 115 HA 0.12 0.17 0.45 -0.75 4.35 4.34 2nr9A1 LEU 115 HB2 0.18 0.24 0.12 -0.04 1.64 2.13 2nr9A1 LEU 115 HB3 0.17 -0.07 0.03 -0.04 1.64 1.74 2nr9A1 LEU 115 HG -0.07 -0.16 0.08 -0.04 1.64 1.45 2nr9A1 LEU 115 HD13 -0.05 0.04 -0.01 -0.04 0.93 0.87 2nr9A1 LEU 115 HD23 -0.49 0.02 -0.09 -0.04 0.89 0.28 2nr9A1 SER 116 H 0.26 0.22 -0.23 -0.55 8.46 8.16 2nr9A1 SER 116 HA 0.21 0.04 0.33 -0.75 4.49 4.32 2nr9A1 SER 116 HB2 0.33 0.01 0.04 -0.04 3.95 4.28 2nr9A1 SER 116 HB3 0.33 0.01 0.08 -0.04 3.93 4.30 2nr9A1 GLY 117 H 0.22 0.25 -0.27 -0.55 8.43 8.09 2nr9A1 GLY 117 HA2 0.22 0.10 0.27 -0.51 4.01 4.09 2nr9A1 GLY 117 HA3 0.13 0.13 0.16 -0.51 4.01 3.92 2nr9A1 VAL 118 H 0.17 0.21 -0.28 -0.55 8.24 7.78 2nr9A1 VAL 118 HA 0.15 0.09 0.51 -0.75 4.13 4.12 2nr9A1 VAL 118 HB 0.13 0.14 0.13 -0.04 2.12 2.48 2nr9A1 VAL 118 HG13 0.31 -0.01 -0.08 -0.04 0.97 1.16 2nr9A1 VAL 118 HG23 0.08 0.01 0.00 -0.04 0.95 1.00 2nr9A1 VAL 119 H 0.18 0.44 -0.10 -0.55 8.24 8.21 2nr9A1 VAL 119 HA 0.24 0.02 0.31 -0.75 4.13 3.94 2nr9A1 VAL 119 HB 0.02 0.09 0.15 -0.04 2.12 2.34 2nr9A1 VAL 119 HG13 -0.12 -0.01 -0.16 -0.04 0.97 0.65 2nr9A1 VAL 119 HG23 0.22 0.06 -0.03 -0.04 0.95 1.16 2nr9A1 TYR 120 H 0.21 0.54 -0.14 -0.55 8.29 8.35 2nr9A1 TYR 120 HA -0.03 0.02 0.45 -0.75 4.56 4.25 2nr9A1 TYR 120 HB2 0.02 0.10 0.18 -0.04 3.06 3.31 2nr9A1 TYR 120 HB3 -0.02 0.00 0.03 -0.04 2.98 2.95 2nr9A1 TYR 120 HD2 -0.06 0.21 0.06 -0.04 7.15 7.32 2nr9A1 TYR 120 HE2 -0.34 -0.02 -0.04 -0.04 6.85 6.41 2nr9A1 ALA 121 H 0.18 0.36 -0.35 -0.55 8.40 8.04 2nr9A1 ALA 121 HA 0.15 0.22 0.47 -0.75 4.34 4.42 2nr9A1 ALA 121 HB3 0.13 0.02 0.16 -0.04 1.41 1.69 2nr9A1 VAL 122 H 0.13 0.70 -0.12 -0.55 8.24 8.41 2nr9A1 VAL 122 HA 0.07 0.00 0.42 -0.75 4.13 3.87 2nr9A1 VAL 122 HB 0.17 0.10 0.15 -0.04 2.12 2.50 2nr9A1 VAL 122 HG13 0.09 -0.02 -0.31 -0.04 0.97 0.70 2nr9A1 VAL 122 HG23 0.15 0.00 -0.01 -0.04 0.95 1.06 2nr9A1 LEU 123 H 0.01 0.80 -0.01 -0.55 8.37 8.62 2nr9A1 LEU 123 HA -0.12 -0.01 0.42 -0.75 4.35 3.88 2nr9A1 LEU 123 HB2 -0.14 0.05 0.11 -0.04 1.64 1.62 2nr9A1 LEU 123 HB3 -0.15 -0.02 0.01 -0.04 1.64 1.43 2nr9A1 LEU 123 HG -0.18 0.23 -0.06 -0.04 1.64 1.59 2nr9A1 LEU 123 HD13 -0.59 -0.02 -0.06 -0.04 0.93 0.22 2nr9A1 LEU 123 HD23 -0.24 -0.03 -0.03 -0.04 0.89 0.55 2nr9A1 GLY 124 H 0.08 0.76 -0.17 -0.55 8.43 8.55 2nr9A1 GLY 124 HA2 0.09 -0.02 0.45 -0.51 4.01 4.03 2nr9A1 GLY 124 HA3 0.12 0.11 0.38 -0.51 4.01 4.11 2nr9A1 TYR 125 H 0.22 0.62 -0.15 -0.55 8.29 8.43 2nr9A1 TYR 125 HA 0.08 0.14 0.39 -0.75 4.56 4.42 2nr9A1 TYR 125 HB2 -0.03 0.05 0.17 -0.04 3.06 3.21 2nr9A1 TYR 125 HB3 -0.02 0.06 0.16 -0.04 2.98 3.15 2nr9A1 TYR 125 HD2 -0.05 0.02 -0.11 -0.04 7.15 6.97 2nr9A1 TYR 125 HE2 -0.67 0.02 -0.17 -0.04 6.85 5.99 2nr9A1 VAL 126 H 0.18 0.58 -0.06 -0.55 8.24 8.39 2nr9A1 VAL 126 HA 0.03 0.02 0.36 -0.75 4.13 3.79 2nr9A1 VAL 126 HB -0.00 0.07 0.12 -0.04 2.12 2.26 2nr9A1 VAL 126 HG13 -0.41 -0.02 -0.14 -0.04 0.97 0.36 2nr9A1 VAL 126 HG23 0.13 0.03 0.04 -0.04 0.95 1.10 2nr9A1 PHE 127 H 0.17 0.57 -0.27 -0.55 8.34 8.26 2nr9A1 PHE 127 HA -0.02 -0.03 0.34 -0.75 4.62 4.15 2nr9A1 PHE 127 HB2 -0.01 0.02 0.10 -0.04 3.15 3.22 2nr9A1 PHE 127 HB3 0.01 0.11 0.18 -0.04 3.06 3.33 2nr9A1 PHE 127 HD2 0.02 0.00 -0.07 -0.04 7.28 7.20 2nr9A1 PHE 127 HE2 0.03 -0.01 -0.05 -0.04 7.38 7.31 2nr9A1 PHE 127 HZ 0.02 -0.00 -0.04 -0.04 7.32 7.27 2nr9A1 ILE 128 H 0.21 0.53 -0.06 -0.55 8.25 8.38 2nr9A1 ILE 128 HA -0.14 0.05 0.55 -0.75 4.18 3.88 2nr9A1 ILE 128 HB 0.11 0.00 -0.02 -0.04 1.89 1.94 2nr9A1 ILE 128 HG12 0.12 0.04 0.14 -0.04 1.49 1.75 2nr9A1 ILE 128 HG13 0.11 0.36 0.19 -0.04 1.21 1.83 2nr9A1 ILE 128 HG23 0.32 -0.00 0.05 -0.04 0.93 1.26 2nr9A1 ILE 128 HD13 -0.15 -0.04 -0.16 -0.04 0.88 0.49 2nr9A1 ARG 129 H -0.06 0.48 -0.23 -0.55 8.46 8.09 2nr9A1 ARG 129 HA -0.01 0.02 0.53 -0.75 4.34 4.12 2nr9A1 ARG 129 HB2 0.09 0.15 0.16 -0.04 1.90 2.25 2nr9A1 ARG 129 HB3 0.46 -0.04 -0.11 -0.04 1.80 2.07 2nr9A1 ARG 129 HG2 -0.54 -0.02 0.07 -0.04 1.67 1.15 2nr9A1 ARG 129 HG3 -0.54 -0.05 -0.04 -0.04 1.67 1.00 2nr9A1 ARG 129 HD2 0.17 -0.01 -0.02 -0.04 3.22 3.32 2nr9A1 ARG 129 HD3 -0.08 0.00 0.06 -0.04 3.22 3.15 2nr9A1 ASP 130 H 0.05 0.70 -0.12 -0.55 8.40 8.48 2nr9A1 ASP 130 HA 0.33 -0.07 0.25 -0.75 4.63 4.39 2nr9A1 ASP 130 HB2 0.01 0.00 0.03 -0.04 2.71 2.71 2nr9A1 ASP 130 HB3 -0.09 0.11 0.11 -0.04 2.70 2.79 2nr9A1 LYS 131 H -0.21 0.52 -0.16 -0.55 8.42 8.01 2nr9A1 LYS 131 HA -0.18 -0.02 0.38 -0.75 4.32 3.75 2nr9A1 LYS 131 HB2 -0.51 -0.07 0.11 -0.04 1.87 1.36 2nr9A1 LYS 131 HB3 -0.33 0.02 0.22 -0.04 1.79 1.66 2nr9A1 LYS 131 HG2 -0.11 -0.08 -0.02 -0.04 1.46 1.22 2nr9A1 LYS 131 HG3 -0.06 0.06 -0.30 -0.04 1.46 1.12 2nr9A1 LYS 131 HD2 -0.10 0.06 0.13 -0.04 1.69 1.74 2nr9A1 LYS 131 HD3 -0.12 -0.06 0.03 -0.04 1.68 1.49 2nr9A1 LYS 131 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.90 2nr9A1 LYS 131 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 2nr9A1 LEU 132 H -0.02 0.39 -0.44 -0.55 8.37 7.75 2nr9A1 LEU 132 HA -0.01 0.08 0.58 -0.75 4.35 4.25 2nr9A1 LEU 132 HB2 -0.01 -0.02 0.29 -0.04 1.64 1.85 2nr9A1 LEU 132 HB3 -0.04 -0.04 0.12 -0.04 1.64 1.64 2nr9A1 LEU 132 HG 0.00 0.24 0.10 -0.04 1.64 1.94 2nr9A1 LEU 132 HD13 -0.07 -0.03 0.01 -0.04 0.93 0.80 2nr9A1 LEU 132 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.82 2nr9A1 ASN 133 H 0.03 0.12 0.14 -0.55 8.53 8.27 2nr9A1 ASN 133 HA 0.07 0.09 0.38 -0.75 4.76 4.54 2nr9A1 ASN 133 HB2 0.08 -0.02 0.14 -0.04 2.88 3.05 2nr9A1 ASN 133 HB3 0.09 -0.01 0.19 -0.04 2.79 3.02 2nr9A1 ASN 133 HD21 -0.01 0.11 0.22 -0.04 7.03 7.31 2nr9A1 ASN 133 HD22 0.05 -0.02 0.10 -0.04 7.74 7.83 2nr9A1 HIS 134 H 0.08 0.61 -1.08 -0.55 8.41 7.48 2nr9A1 HIS 134 HA -0.01 -0.13 0.27 -0.75 4.63 4.01 2nr9A1 HIS 134 HB2 -0.08 0.00 0.12 -0.04 3.26 3.26 2nr9A1 HIS 134 HB3 -0.17 0.00 0.15 -0.04 3.20 3.14 2nr9A1 HIS 134 HD2 -0.17 -0.03 0.01 -0.04 6.97 6.74 2nr9A1 HIS 134 HE1 -0.01 -0.10 -0.07 -0.04 7.75 7.54 2nr9A1 HIS 135 H -0.05 -0.10 0.09 -0.55 8.41 7.81 2nr9A1 HIS 135 HA -0.34 0.08 0.54 -0.75 4.63 4.16 2nr9A1 HIS 135 HB2 -0.11 0.01 0.07 -0.04 3.26 3.19 2nr9A1 HIS 135 HB3 -0.14 -0.07 0.04 -0.04 3.20 2.98 2nr9A1 HIS 135 HD2 -0.15 -0.11 0.12 -0.04 6.97 6.79 2nr9A1 HIS 135 HE1 -0.02 -0.09 -0.01 -0.04 7.75 7.58 2nr9A1 LEU 136 H -0.07 0.27 0.14 -0.55 8.37 8.16 2nr9A1 LEU 136 HA -0.29 0.08 0.35 -0.75 4.35 3.74 2nr9A1 LEU 136 HB2 -0.90 -0.02 0.09 -0.04 1.64 0.76 2nr9A1 LEU 136 HB3 -0.35 0.05 0.13 -0.04 1.64 1.43 2nr9A1 LEU 136 HG -0.07 0.09 0.09 -0.04 1.64 1.71 2nr9A1 LEU 136 HD13 -0.24 -0.04 -0.25 -0.04 0.93 0.36 2nr9A1 LEU 136 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.91 2nr9A1 PHE 137 H -0.05 0.03 -1.03 -0.55 8.34 6.74 2nr9A1 PHE 137 HA -0.01 0.17 0.69 -0.75 4.62 4.71 2nr9A1 PHE 137 HB2 0.09 -0.04 -0.12 -0.04 3.15 3.04 2nr9A1 PHE 137 HB3 0.07 -0.08 -0.04 -0.04 3.06 2.96 2nr9A1 PHE 137 HD2 0.06 -0.01 -0.12 -0.04 7.28 7.17 2nr9A1 PHE 137 HE2 0.18 -0.02 -0.16 -0.04 7.38 7.35 2nr9A1 PHE 137 HZ 0.55 -0.04 -0.14 -0.04 7.32 7.64 2nr9A1 ASP 138 H 0.18 0.18 -0.02 -0.55 8.40 8.19 2nr9A1 ASP 138 HA 0.13 0.21 0.85 -0.75 4.63 5.07 2nr9A1 ASP 138 HB2 0.04 0.01 0.11 -0.04 2.71 2.83 2nr9A1 ASP 138 HB3 0.04 -0.02 0.16 -0.04 2.70 2.85 2nr9A1 LEU 139 H 0.17 0.07 -0.21 -0.55 8.37 7.85 2nr9A1 LEU 139 HA 0.08 0.01 0.28 -0.75 4.35 3.96 2nr9A1 LEU 139 HB2 0.05 0.36 0.12 -0.04 1.64 2.13 2nr9A1 LEU 139 HB3 0.03 -0.14 -0.09 -0.04 1.64 1.41 2nr9A1 LEU 139 HG 0.08 -0.02 -0.41 -0.04 1.64 1.25 2nr9A1 LEU 139 HD13 0.02 0.00 -0.11 -0.04 0.93 0.80 2nr9A1 LEU 139 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 2nr9A1 PRO 140 HA 0.10 0.14 0.37 -0.51 4.44 4.55 2nr9A1 PRO 140 HB2 0.23 -0.59 0.14 -0.04 2.28 2.02 2nr9A1 PRO 140 HB3 0.42 0.10 -0.04 -0.04 2.02 2.45 2nr9A1 PRO 140 HG2 0.17 0.00 -0.07 -0.04 2.03 2.08 2nr9A1 PRO 140 HG3 0.19 0.14 -0.05 -0.04 2.03 2.28 2nr9A1 PRO 140 HD2 0.08 0.09 0.08 -0.04 3.68 3.87 2nr9A1 PRO 140 HD3 0.08 0.16 0.10 -0.04 3.65 3.95 2nr9A1 GLU 141 H 0.12 -0.31 0.12 -0.55 8.60 7.98 2nr9A1 GLU 141 HA 0.03 0.31 0.43 -0.75 4.29 4.31 2nr9A1 GLU 141 HB2 0.35 -0.36 0.03 -0.04 2.09 2.07 2nr9A1 GLU 141 HB3 0.19 0.07 0.06 -0.04 1.99 2.27 2nr9A1 GLU 141 HG2 0.08 0.21 0.18 -0.04 2.34 2.77 2nr9A1 GLU 141 HG3 0.16 -0.03 -0.48 -0.04 2.34 1.95 2nr9A1 GLY 142 H -0.00 -0.23 0.18 -0.55 8.43 7.83 2nr9A1 GLY 142 HA2 -0.16 0.10 0.35 -0.51 4.01 3.79 2nr9A1 GLY 142 HA3 -0.48 0.35 0.81 -0.51 4.01 4.18 2nr9A1 PHE 143 H -0.19 0.05 0.07 -0.55 8.34 7.71 2nr9A1 PHE 143 HA -0.03 0.26 0.90 -0.75 4.62 5.00 2nr9A1 PHE 143 HB2 -0.47 0.02 0.02 -0.04 3.15 2.68 2nr9A1 PHE 143 HB3 -0.19 0.06 0.05 -0.04 3.06 2.95 2nr9A1 PHE 143 HD2 -0.08 -0.01 -0.06 -0.04 7.28 7.09 2nr9A1 PHE 143 HE2 -0.02 0.06 -0.05 -0.04 7.38 7.32 2nr9A1 PHE 143 HZ -0.02 0.06 -0.04 -0.04 7.32 7.28 2nr9A1 PHE 144 H 0.17 0.01 0.12 -0.55 8.34 8.10 2nr9A1 PHE 144 HA 0.35 0.18 0.45 -0.75 4.62 4.85 2nr9A1 PHE 144 HB2 0.20 -0.09 0.01 -0.04 3.15 3.23 2nr9A1 PHE 144 HB3 0.16 0.11 0.06 -0.04 3.06 3.36 2nr9A1 PHE 144 HD2 -1.48 -0.02 -0.03 -0.04 7.28 5.71 2nr9A1 PHE 144 HE2 -0.80 0.05 -0.04 -0.04 7.38 6.54 2nr9A1 PHE 144 HZ -0.36 0.05 -0.04 -0.04 7.32 6.92 2nr9A1 THR 145 H 0.17 -0.14 -0.64 -0.55 8.28 7.13 2nr9A1 THR 145 HA 0.19 0.25 0.62 -0.75 4.39 4.69 2nr9A1 THR 145 HB 0.06 0.05 -0.09 -0.04 4.32 4.30 2nr9A1 THR 145 HG23 0.10 0.04 -0.07 -0.04 1.22 1.25 2nr9A1 MET 146 H 0.12 0.05 -0.28 -0.55 8.47 7.81 2nr9A1 MET 146 HA 0.07 0.12 0.55 -0.75 4.52 4.50 2nr9A1 MET 146 HB2 0.11 0.08 0.25 -0.04 2.15 2.55 2nr9A1 MET 146 HB3 0.08 -0.02 0.04 -0.04 2.03 2.08 2nr9A1 MET 146 HG2 0.03 0.04 0.10 -0.04 2.63 2.77 2nr9A1 MET 146 HG3 0.06 0.06 0.12 -0.04 2.56 2.76 2nr9A1 MET 146 HE3 0.01 0.02 0.02 -0.04 2.10 2.11 2nr9A1 LEU 147 H 0.20 0.59 0.03 -0.55 8.37 8.64 2nr9A1 LEU 147 HA 0.09 -0.01 0.22 -0.75 4.35 3.90 2nr9A1 LEU 147 HB2 0.59 0.02 0.05 -0.04 1.64 2.26 2nr9A1 LEU 147 HB3 0.17 -0.01 0.12 -0.04 1.64 1.88 2nr9A1 LEU 147 HG 0.19 0.16 0.11 -0.04 1.64 2.07 2nr9A1 LEU 147 HD13 0.33 -0.01 -0.04 -0.04 0.93 1.16 2nr9A1 LEU 147 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 2nr9A1 LEU 148 H 0.08 0.90 -0.83 -0.55 8.37 7.97 2nr9A1 LEU 148 HA -0.00 0.13 0.73 -0.75 4.35 4.46 2nr9A1 LEU 148 HB2 0.06 0.25 -0.04 -0.04 1.64 1.87 2nr9A1 LEU 148 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.52 2nr9A1 LEU 148 HG 0.18 -0.03 -0.56 -0.04 1.64 1.18 2nr9A1 LEU 148 HD13 0.12 0.00 0.02 -0.04 0.93 1.03 2nr9A1 LEU 148 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.77 2nr9A1 VAL 149 H 0.03 0.56 0.38 -0.55 8.24 8.67 2nr9A1 VAL 149 HA -0.02 0.20 0.83 -0.75 4.13 4.39 2nr9A1 VAL 149 HB 0.02 0.00 0.23 -0.04 2.12 2.33 2nr9A1 VAL 149 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.89 2nr9A1 VAL 149 HG23 0.02 0.04 0.05 -0.04 0.95 1.02 2nr9A1 GLY 150 H 0.01 0.32 0.14 -0.55 8.43 8.35 2nr9A1 GLY 150 HA2 -0.03 0.16 0.51 -0.51 4.01 4.13 2nr9A1 GLY 150 HA3 0.00 0.08 0.30 -0.51 4.01 3.88 2nr9A1 ILE 151 H -0.03 0.12 -1.10 -0.55 8.25 6.69 2nr9A1 ILE 151 HA -0.06 0.20 0.79 -0.75 4.18 4.35 2nr9A1 ILE 151 HB -0.03 0.06 -0.41 -0.04 1.89 1.47 2nr9A1 ILE 151 HG12 0.14 -0.09 0.02 -0.04 1.49 1.51 2nr9A1 ILE 151 HG13 -0.05 -0.03 0.03 -0.04 1.21 1.12 2nr9A1 ILE 151 HG23 0.09 0.04 -0.30 -0.04 0.93 0.72 2nr9A1 ILE 151 HD13 -0.26 0.03 -0.00 -0.04 0.88 0.60 2nr9A1 ALA 152 H -0.12 0.33 -0.23 -0.55 8.40 7.84 2nr9A1 ALA 152 HA -0.69 0.10 0.48 -0.75 4.34 3.47 2nr9A1 ALA 152 HB3 -0.12 0.08 0.12 -0.04 1.41 1.45 2nr9A1 LEU 153 H -0.24 0.12 -0.59 -0.55 8.37 7.11 2nr9A1 LEU 153 HA -0.26 0.09 0.68 -0.75 4.35 4.11 2nr9A1 LEU 153 HB2 -0.10 0.09 -0.13 -0.04 1.64 1.45 2nr9A1 LEU 153 HB3 -0.10 0.11 0.03 -0.04 1.64 1.64 2nr9A1 LEU 153 HG -0.11 -0.02 -0.07 -0.04 1.64 1.40 2nr9A1 LEU 153 HD13 -0.05 0.02 -0.03 -0.04 0.93 0.84 2nr9A1 LEU 153 HD23 -0.10 0.02 -0.08 -0.04 0.89 0.69 2nr9A1 GLY 154 H -0.32 0.25 -0.63 -0.55 8.43 7.18 2nr9A1 GLY 154 HA2 -0.01 -0.06 0.35 -0.51 4.01 3.78 2nr9A1 GLY 154 HA3 -0.02 0.10 0.27 -0.51 4.01 3.85 2nr9A1 PHE 155 H -0.53 -0.06 -0.89 -0.55 8.34 6.30 2nr9A1 PHE 155 HA 0.03 0.10 0.53 -0.75 4.62 4.53 2nr9A1 PHE 155 HB2 0.02 -0.10 0.03 -0.04 3.15 3.06 2nr9A1 PHE 155 HB3 0.14 0.00 -0.08 -0.04 3.06 3.08 2nr9A1 PHE 155 HD2 -0.08 -0.00 -0.21 -0.04 7.28 6.95 2nr9A1 PHE 155 HE2 -0.15 0.03 -0.07 -0.04 7.38 7.16 2nr9A1 PHE 155 HZ -0.12 0.03 -0.02 -0.04 7.32 7.17 2nr9A1 ILE 156 H -0.44 0.11 -0.06 -0.55 8.25 7.31 2nr9A1 ILE 156 HA 0.05 0.08 0.55 -0.75 4.18 4.11 2nr9A1 ILE 156 HB -0.16 -0.05 0.20 -0.04 1.89 1.84 2nr9A1 ILE 156 HG12 0.08 -0.04 0.05 -0.04 1.49 1.54 2nr9A1 ILE 156 HG13 -0.33 0.06 0.17 -0.04 1.21 1.07 2nr9A1 ILE 156 HG23 -0.03 0.01 -0.07 -0.04 0.93 0.80 2nr9A1 ILE 156 HD13 -0.06 -0.01 0.03 -0.04 0.88 0.80 2nr9A1 SER 157 H -0.11 0.08 -0.08 -0.55 8.46 7.80 2nr9A1 SER 157 HA -0.02 0.22 0.75 -0.75 4.49 4.69 2nr9A1 SER 157 HB2 -0.03 0.04 0.07 -0.04 3.95 3.99 2nr9A1 SER 157 HB3 -0.04 -0.00 -0.03 -0.04 3.93 3.82 2nr9A1 PRO 158 HA 0.03 -0.16 0.04 -0.51 4.44 3.84 2nr9A1 PRO 158 HB2 -0.00 0.07 -0.01 -0.04 2.28 2.30 2nr9A1 PRO 158 HB3 0.01 -0.02 -0.10 -0.04 2.02 1.87 2nr9A1 PRO 158 HG2 0.00 0.05 -0.04 -0.04 2.03 2.01 2nr9A1 PRO 158 HG3 0.02 0.00 -0.05 -0.04 2.03 1.96 2nr9A1 PRO 158 HD2 -0.00 0.22 -0.10 -0.04 3.68 3.76 2nr9A1 PRO 158 HD3 0.02 0.24 -0.72 -0.04 3.65 3.15 2nr9A1 LEU 159 H 0.04 -0.07 0.08 -0.55 8.37 7.88 2nr9A1 LEU 159 HA 0.02 0.24 0.86 -0.75 4.35 4.72 2nr9A1 LEU 159 HB2 0.03 -0.13 -0.04 -0.04 1.64 1.46 2nr9A1 LEU 159 HB3 0.04 -0.02 0.07 -0.04 1.64 1.69 2nr9A1 LEU 159 HG -0.02 0.29 -0.18 -0.04 1.64 1.69 2nr9A1 LEU 159 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.72 2nr9A1 LEU 159 HD23 -0.00 0.02 0.01 -0.04 0.89 0.88 2nr9A1 PHE 160 H 0.13 -0.08 -0.02 -0.55 8.34 7.82 2nr9A1 PHE 160 HA -0.03 0.24 0.74 -0.75 4.62 4.81 2nr9A1 PHE 160 HB2 -0.06 0.07 -0.10 -0.04 3.15 3.03 2nr9A1 PHE 160 HB3 -0.02 -0.16 0.17 -0.04 3.06 3.01 2nr9A1 PHE 160 HD2 -0.06 -0.07 -0.11 -0.04 7.28 7.00 2nr9A1 PHE 160 HE2 -0.08 -0.03 -0.11 -0.04 7.38 7.12 2nr9A1 PHE 160 HZ -0.10 -0.15 -0.17 -0.04 7.32 6.86 2nr9A1 GLY 161 H 0.44 0.08 0.08 -0.55 8.43 8.48 2nr9A1 GLY 161 HA2 0.09 0.01 0.35 -0.51 4.01 3.95 2nr9A1 GLY 161 HA3 -0.09 0.29 0.90 -0.51 4.01 4.60 2nr9A1 VAL 162 H 0.29 0.18 0.09 -0.55 8.24 8.24 2nr9A1 VAL 162 HA 0.26 0.15 0.64 -0.75 4.13 4.43 2nr9A1 VAL 162 HB 0.57 -0.02 0.19 -0.04 2.12 2.82 2nr9A1 VAL 162 HG13 0.51 0.02 0.02 -0.04 0.97 1.47 2nr9A1 VAL 162 HG23 0.26 0.01 0.02 -0.04 0.95 1.19 2nr9A1 GLU 163 H -0.08 0.44 -0.12 -0.55 8.60 8.29 2nr9A1 GLU 163 HA -0.03 0.03 0.25 -0.75 4.29 3.79 2nr9A1 GLU 163 HB2 -0.02 0.07 0.22 -0.04 2.09 2.32 2nr9A1 GLU 163 HB3 -0.06 0.06 0.12 -0.04 1.99 2.06 2nr9A1 GLU 163 HG2 -0.99 -0.05 -0.07 -0.04 2.34 1.19 2nr9A1 GLU 163 HG3 -0.34 -0.08 0.07 -0.04 2.34 1.94 2nr9A1 MET 164 H -0.01 -0.11 -0.23 -0.55 8.47 7.56 2nr9A1 MET 164 HA 0.05 0.14 0.61 -0.75 4.52 4.56 2nr9A1 MET 164 HB2 -0.12 -0.10 0.16 -0.04 2.15 2.05 2nr9A1 MET 164 HB3 -0.19 -0.07 0.04 -0.04 2.03 1.77 2nr9A1 MET 164 HG2 0.21 -0.07 0.18 -0.04 2.63 2.92 2nr9A1 MET 164 HG3 0.18 0.16 -0.31 -0.04 2.56 2.55 2nr9A1 MET 164 HE3 -0.01 -0.00 -0.13 -0.04 2.10 1.92 2nr9A1 GLY 165 H -0.18 0.18 0.13 -0.55 8.43 8.01 2nr9A1 GLY 165 HA2 -0.09 0.07 0.38 -0.51 4.01 3.86 2nr9A1 GLY 165 HA3 -0.17 0.28 0.78 -0.51 4.01 4.39 2nr9A1 ASN 166 H -0.09 0.33 0.16 -0.55 8.53 8.38 2nr9A1 ASN 166 HA -0.45 0.05 0.61 -0.75 4.76 4.22 2nr9A1 ASN 166 HB2 -0.14 0.02 0.02 -0.04 2.88 2.73 2nr9A1 ASN 166 HB3 0.22 -0.06 0.05 -0.04 2.79 2.96 2nr9A1 ASN 166 HD21 0.08 0.13 -0.00 -0.04 7.03 7.19 2nr9A1 ASN 166 HD22 0.19 -0.08 -0.15 -0.04 7.74 7.67 2nr9A1 ALA 167 H -0.23 0.17 -0.27 -0.55 8.40 7.52 2nr9A1 ALA 167 HA -0.17 0.10 0.40 -0.75 4.34 3.91 2nr9A1 ALA 167 HB3 -0.18 0.06 -0.05 -0.04 1.41 1.20 2nr9A1 ALA 168 H -0.38 0.21 -0.30 -0.55 8.40 7.39 2nr9A1 ALA 168 HA -0.20 0.15 0.48 -0.75 4.34 4.02 2nr9A1 ALA 168 HB3 -0.32 0.04 -0.01 -0.04 1.41 1.08 2nr9A1 HIS 169 H -0.59 0.16 -0.25 -0.55 8.41 7.18 2nr9A1 HIS 169 HA -0.34 0.06 0.35 -0.75 4.63 3.95 2nr9A1 HIS 169 HB2 -1.11 0.06 0.13 -0.04 3.26 2.30 2nr9A1 HIS 169 HB3 -1.60 0.02 -0.01 -0.04 3.20 1.57 2nr9A1 HIS 169 HD2 0.01 -0.02 -0.43 -0.04 6.97 6.48 2nr9A1 HIS 169 HE1 0.08 -0.16 0.01 -0.04 7.75 7.64 2nr9A1 ILE 170 H -0.40 0.69 -0.07 -0.55 8.25 7.92 2nr9A1 ILE 170 HA -0.23 0.04 0.45 -0.75 4.18 3.68 2nr9A1 ILE 170 HB -0.17 0.06 0.13 -0.04 1.89 1.87 2nr9A1 ILE 170 HG12 -0.27 -0.05 0.01 -0.04 1.49 1.14 2nr9A1 ILE 170 HG13 -0.51 0.15 0.09 -0.04 1.21 0.89 2nr9A1 ILE 170 HG23 -0.05 0.00 -0.09 -0.04 0.93 0.75 2nr9A1 ILE 170 HD13 0.06 -0.00 -0.03 -0.04 0.88 0.86 2nr9A1 SER 171 H -0.13 0.56 -0.09 -0.55 8.46 8.26 2nr9A1 SER 171 HA -0.02 0.03 0.41 -0.75 4.49 4.16 2nr9A1 SER 171 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.89 2nr9A1 SER 171 HB3 -0.05 0.02 0.11 -0.04 3.93 3.97 2nr9A1 GLY 172 H -0.04 0.33 -0.52 -0.55 8.43 7.66 2nr9A1 GLY 172 HA2 0.09 0.01 0.46 -0.51 4.01 4.06 2nr9A1 GLY 172 HA3 0.11 0.17 0.39 -0.51 4.01 4.16 2nr9A1 LEU 173 H 0.03 0.59 -0.06 -0.55 8.37 8.38 2nr9A1 LEU 173 HA 0.12 0.13 0.26 -0.75 4.35 4.11 2nr9A1 LEU 173 HB2 0.06 0.03 0.14 -0.04 1.64 1.84 2nr9A1 LEU 173 HB3 -0.00 0.12 0.17 -0.04 1.64 1.88 2nr9A1 LEU 173 HG 0.01 -0.02 -0.09 -0.04 1.64 1.50 2nr9A1 LEU 173 HD13 0.04 -0.02 0.06 -0.04 0.93 0.97 2nr9A1 LEU 173 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85 2nr9A1 ILE 174 H 0.02 0.54 -0.27 -0.55 8.25 8.00 2nr9A1 ILE 174 HA 0.05 -0.01 0.34 -0.75 4.18 3.80 2nr9A1 ILE 174 HB 0.02 0.10 0.14 -0.04 1.89 2.10 2nr9A1 ILE 174 HG12 0.00 -0.05 0.01 -0.04 1.49 1.42 2nr9A1 ILE 174 HG13 -0.01 0.20 0.07 -0.04 1.21 1.42 2nr9A1 ILE 174 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 2nr9A1 ILE 174 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 2nr9A1 VAL 175 H 0.09 0.61 -0.11 -0.55 8.24 8.28 2nr9A1 VAL 175 HA 0.14 0.00 0.46 -0.75 4.13 3.97 2nr9A1 VAL 175 HB 0.16 0.13 0.24 -0.04 2.12 2.61 2nr9A1 VAL 175 HG13 0.33 -0.03 -0.12 -0.04 0.97 1.11 2nr9A1 VAL 175 HG23 0.09 0.07 0.07 -0.04 0.95 1.14 2nr9A1 GLY 176 H 0.17 0.54 -0.11 -0.55 8.43 8.48 2nr9A1 GLY 176 HA2 0.30 -0.03 0.42 -0.51 4.01 4.19 2nr9A1 GLY 176 HA3 0.20 0.16 0.42 -0.51 4.01 4.29 2nr9A1 LEU 177 H 0.14 0.73 -0.01 -0.55 8.37 8.68 2nr9A1 LEU 177 HA 0.16 0.06 0.36 -0.75 4.35 4.19 2nr9A1 LEU 177 HB2 0.09 0.05 0.13 -0.04 1.64 1.87 2nr9A1 LEU 177 HB3 0.11 -0.04 0.00 -0.04 1.64 1.67 2nr9A1 LEU 177 HG 0.09 0.16 0.08 -0.04 1.64 1.93 2nr9A1 LEU 177 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 2nr9A1 LEU 177 HD23 0.19 0.03 0.05 -0.04 0.89 1.11 2nr9A1 ILE 178 H 0.14 0.64 -0.10 -0.55 8.25 8.39 2nr9A1 ILE 178 HA 0.10 0.02 0.48 -0.75 4.18 4.03 2nr9A1 ILE 178 HB 0.10 0.11 0.16 -0.04 1.89 2.22 2nr9A1 ILE 178 HG12 -0.02 -0.05 0.03 -0.04 1.49 1.42 2nr9A1 ILE 178 HG13 0.04 0.10 0.10 -0.04 1.21 1.40 2nr9A1 ILE 178 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 2nr9A1 ILE 178 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 2nr9A1 TRP 179 H 0.39 0.63 -0.07 -0.55 7.97 8.36 2nr9A1 TRP 179 HA 0.11 -0.00 0.39 -0.75 4.62 4.37 2nr9A1 TRP 179 HB2 0.14 0.20 0.18 -0.04 3.23 3.71 2nr9A1 TRP 179 HB3 0.34 0.03 0.12 -0.04 3.23 3.68 2nr9A1 TRP 179 HD1 0.20 -0.08 -0.02 -0.04 7.22 7.28 2nr9A1 TRP 179 HE1 0.05 -0.01 -0.02 -0.04 10.20 10.19 2nr9A1 TRP 179 HE3 0.06 0.05 -0.03 -0.04 7.59 7.63 2nr9A1 TRP 179 HZ2 0.02 -0.01 -0.06 -0.04 7.44 7.34 2nr9A1 TRP 179 HZ3 0.02 -0.03 -0.03 -0.04 7.13 7.06 2nr9A1 TRP 179 HH2 0.02 0.00 -0.22 -0.04 7.19 6.95 2nr9A1 GLY 180 H 0.27 0.68 -0.10 -0.55 8.43 8.73 2nr9A1 GLY 180 HA2 -0.45 -0.03 0.40 -0.51 4.01 3.42 2nr9A1 GLY 180 HA3 -0.32 0.13 0.32 -0.51 4.01 3.63 2nr9A1 PHE 181 H 0.25 0.49 -0.24 -0.55 8.34 8.29 2nr9A1 PHE 181 HA 0.01 0.03 0.51 -0.75 4.62 4.41 2nr9A1 PHE 181 HB2 0.04 0.09 0.15 -0.04 3.15 3.39 2nr9A1 PHE 181 HB3 0.04 0.10 0.18 -0.04 3.06 3.34 2nr9A1 PHE 181 HD2 0.02 0.02 -0.10 -0.04 7.28 7.18 2nr9A1 PHE 181 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.33 2nr9A1 PHE 181 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 2nr9A1 ILE 182 H 0.25 0.56 -0.10 -0.55 8.25 8.40 2nr9A1 ILE 182 HA 0.11 0.01 0.47 -0.75 4.18 4.01 2nr9A1 ILE 182 HB 0.12 0.15 0.23 -0.04 1.89 2.35 2nr9A1 ILE 182 HG12 0.11 -0.06 0.05 -0.04 1.49 1.56 2nr9A1 ILE 182 HG13 0.18 0.16 0.12 -0.04 1.21 1.64 2nr9A1 ILE 182 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 2nr9A1 ILE 182 HD13 -0.05 -0.03 -0.03 -0.04 0.88 0.73 2nr9A1 ASP 183 H 0.19 0.63 -0.01 -0.55 8.40 8.66 2nr9A1 ASP 183 HA 0.10 -0.00 0.42 -0.75 4.63 4.40 2nr9A1 ASP 183 HB2 0.06 0.07 0.13 -0.04 2.71 2.93 2nr9A1 ASP 183 HB3 0.04 -0.01 -0.03 -0.04 2.70 2.66 2nr9A1 SER 184 H -0.06 0.61 -0.20 -0.55 8.46 8.26 2nr9A1 SER 184 HA -0.03 0.00 0.55 -0.75 4.49 4.25 2nr9A1 SER 184 HB2 -0.10 0.06 0.19 -0.04 3.95 4.06 2nr9A1 SER 184 HB3 -0.24 0.13 0.24 -0.04 3.93 4.02 2nr9A1 LYS 185 H -0.18 0.57 -0.16 -0.55 8.42 8.09 2nr9A1 LYS 185 HA -0.14 -0.00 0.42 -0.75 4.32 3.84 2nr9A1 LYS 185 HB2 -0.28 0.00 0.13 -0.04 1.87 1.69 2nr9A1 LYS 185 HB3 -0.08 0.15 0.25 -0.04 1.79 2.07 2nr9A1 LYS 185 HG2 -0.02 -0.01 -0.37 -0.04 1.46 1.02 2nr9A1 LYS 185 HG3 -0.05 -0.05 0.01 -0.04 1.46 1.33 2nr9A1 LYS 185 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.68 2nr9A1 LYS 185 HD3 0.03 0.01 0.01 -0.04 1.68 1.68 2nr9A1 LYS 185 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.91 2nr9A1 LYS 185 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2nr9A1 LEU 186 H -0.01 0.68 0.05 -0.55 8.37 8.55 2nr9A1 LEU 186 HA 0.01 -0.02 0.43 -0.75 4.35 4.02 2nr9A1 LEU 186 HB2 0.04 0.07 0.11 -0.04 1.64 1.82 2nr9A1 LEU 186 HB3 0.03 -0.04 0.04 -0.04 1.64 1.63 2nr9A1 LEU 186 HG 0.03 0.26 0.08 -0.04 1.64 1.97 2nr9A1 LEU 186 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.87 2nr9A1 LEU 186 HD23 0.02 -0.02 0.01 -0.04 0.89 0.85 2nr9A1 ARG 187 H 0.00 0.46 -0.43 -0.55 8.46 7.95 2nr9A1 ARG 187 HA 0.03 -0.00 0.49 -0.75 4.34 4.10 2nr9A1 ARG 187 HB2 0.05 0.04 0.16 -0.04 1.90 2.11 2nr9A1 ARG 187 HB3 0.01 0.25 0.28 -0.04 1.80 2.30 2nr9A1 ARG 187 HG2 0.04 -0.03 0.04 -0.04 1.67 1.69 2nr9A1 ARG 187 HG3 0.02 -0.01 -0.19 -0.04 1.67 1.44 2nr9A1 ARG 187 HD2 0.03 -0.04 0.06 -0.04 3.22 3.24 2nr9A1 ARG 187 HD3 0.07 -0.01 0.04 -0.04 3.22 3.28 2nr9A1 LYS 188 H -0.02 0.54 0.07 -0.55 8.42 8.46 2nr9A1 LYS 188 HA -0.01 0.01 0.43 -0.75 4.32 4.00 2nr9A1 LYS 188 HB2 -0.03 -0.00 0.14 -0.04 1.87 1.94 2nr9A1 LYS 188 HB3 -0.04 0.11 0.23 -0.04 1.79 2.05 2nr9A1 LYS 188 HG2 -0.01 0.00 -0.36 -0.04 1.46 1.05 2nr9A1 LYS 188 HG3 -0.01 -0.02 -0.00 -0.04 1.46 1.39 2nr9A1 LYS 188 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 2nr9A1 LYS 188 HD3 -0.04 0.00 0.01 -0.04 1.68 1.61 2nr9A1 LYS 188 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.88 2nr9A1 LYS 188 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.92 2nr9A1 ASN 189 H -0.01 0.66 -0.07 -0.55 8.53 8.56 2nr9A1 ASN 189 HA -0.00 -0.01 0.39 -0.75 4.76 4.38 2nr9A1 ASN 189 HB2 0.00 0.11 0.10 -0.04 2.88 3.05 2nr9A1 ASN 189 HB3 0.00 -0.05 -0.01 -0.04 2.79 2.69 2nr9A1 ASN 189 HD21 0.00 -0.06 -0.05 -0.04 7.03 6.88 2nr9A1 ASN 189 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 2nr9A1 SER 190 H 0.00 0.41 -0.33 -0.55 8.46 7.99 2nr9A1 SER 190 HA 0.00 0.08 0.71 -0.75 4.49 4.53 2nr9A1 SER 190 HB2 0.01 0.00 0.06 -0.04 3.95 3.98 2nr9A1 SER 190 HB3 0.01 0.00 0.09 -0.04 3.93 3.99 2nr9A1 LEU 191 H -0.00 0.45 -0.01 -0.55 8.37 8.26 2nr9A1 LEU 191 HA -0.01 0.04 0.49 -0.75 4.35 4.11 2nr9A1 LEU 191 HB2 -0.01 0.09 0.13 -0.04 1.64 1.81 2nr9A1 LEU 191 HB3 -0.01 -0.03 0.07 -0.04 1.64 1.62 2nr9A1 LEU 191 HG -0.00 0.20 0.06 -0.04 1.64 1.86 2nr9A1 LEU 191 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 2nr9A1 LEU 191 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 2nr9A1 GLU 192 H -0.00 0.29 -0.46 -0.55 8.60 7.88 2nr9A1 GLU 192 HA -0.00 -0.01 0.31 -0.75 4.29 3.83 2nr9A1 GLU 192 HB2 -0.00 0.06 0.11 -0.04 2.09 2.22 2nr9A1 GLU 192 HB3 -0.00 0.09 0.05 -0.04 1.99 2.09 2nr9A1 GLU 192 HG2 -0.00 -0.03 -0.08 -0.04 2.34 2.19 2nr9A1 GLU 192 HG3 -0.00 -0.04 0.07 -0.04 2.34 2.33 2nr9A1 LEU 193 H -0.00 0.25 -0.50 -0.55 8.37 7.56 2nr9A1 LEU 193 HA -0.00 0.17 0.89 -0.75 4.35 4.65 2nr9A1 LEU 193 HB2 -0.00 0.05 0.11 -0.04 1.64 1.75 2nr9A1 LEU 193 HB3 -0.00 -0.05 0.22 -0.04 1.64 1.77 2nr9A1 LEU 193 HG -0.00 -0.02 -0.14 -0.04 1.64 1.44 2nr9A1 LEU 193 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 2nr9A1 LEU 193 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 2nr9A1 VAL 194 H -0.01 0.60 -0.19 -0.55 8.24 8.09 2nr9A1 VAL 194 HA -0.01 0.12 0.84 -0.75 4.13 4.33 2nr9A1 VAL 194 HB -0.01 0.00 0.06 -0.04 2.12 2.12 2nr9A1 VAL 194 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.79 2nr9A1 VAL 194 HG23 -0.01 0.15 0.09 -0.04 0.95 1.13 2nr9A1 PRO 195 HA -0.01 0.11 0.17 -0.51 4.44 4.19 2nr9A1 PRO 195 HB2 -0.01 0.01 0.08 -0.04 2.28 2.32 2nr9A1 PRO 195 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 2nr9A1 PRO 195 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 2nr9A1 PRO 195 HG3 -0.01 0.02 0.07 -0.04 2.03 2.06 2nr9A1 PRO 195 HD2 -0.01 0.11 0.19 -0.04 3.68 3.92 2nr9A1 PRO 195 HD3 -0.01 0.14 0.15 -0.04 3.65 3.88