============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TYR 14 0.840 11.960 0.251 -1.452 -99.200 -91.000 PHE 17 1.000 6.100 4.365 0.230 -99.200 -91.000 TYR 23 0.840 3.746 8.039 7.913 -99.200 -91.000 TRP 32 1.040 21.598 3.407 6.683 -99.200 -91.000 TRP6 32 1.020 22.767 5.407 7.156 -99.200 -91.000 TRP 39 1.040 25.353 -4.127 8.631 -99.200 -91.000 TRP6 39 1.020 23.828 -4.808 10.306 -99.200 -91.000 TYR 45 0.840 7.328 -3.567 -3.715 -99.200 -91.000 PHE 70 1.000 19.772 -7.084 14.566 -99.200 -91.000 TYR 72 0.840 18.434 -1.658 13.041 -99.200 -91.000 TYR 103 0.840 18.505 -12.820 16.310 -99.200 -91.000 PHE 107 1.000 8.981 -3.595 12.727 -99.200 -91.000 TYR 113 0.840 5.761 3.402 25.688 -99.200 -91.000 PHE 117 1.000 2.624 1.679 17.769 -99.200 -91.000 HIS 124 0.900 -1.982 -6.595 15.480 -99.200 -91.000 TYR 126 0.840 4.762 -7.044 14.950 -99.200 -91.000 HIS 139 0.900 21.787 -7.491 27.979 -99.200 -91.000 PHE 155 1.000 8.733 28.548 17.181 -99.200 -91.000 TYR 165 0.840 16.130 28.167 19.327 -99.200 -91.000 PHE 177 1.000 26.636 32.286 13.751 -99.200 -91.000 HIS 184 0.900 33.690 25.935 5.437 -99.200 -91.000 PHE 195 1.000 32.379 14.164 10.272 -99.200 -91.000 PHE 196 1.000 38.113 10.378 9.405 -99.200 -91.000 TYR 199 0.840 33.695 10.651 13.513 -99.200 -91.000 HIS 206 0.900 34.539 13.656 24.108 -99.200 -91.000 HIS 210 0.900 38.466 7.312 13.933 -99.200 -91.000 TYR 215 0.840 29.162 5.147 8.474 -99.200 -91.000 PHE 216 1.000 31.673 9.607 8.961 -99.200 -91.000 PHE 223 1.000 22.208 9.013 1.587 -99.200 -91.000 PHE 231 1.000 24.965 22.718 7.679 -99.200 -91.000 TYR 248 0.840 15.010 10.057 2.693 -99.200 -91.000 TRP 253 1.040 19.293 12.165 12.614 -99.200 -91.000 TRP6 253 1.020 19.103 9.908 11.936 -99.200 -91.000 TYR 254 0.840 24.287 17.520 15.719 -99.200 -91.000 TYR 256 0.840 27.351 10.113 11.491 -99.200 -91.000 TYR 265 0.840 37.576 31.630 19.920 -99.200 -91.000 TYR 266 0.840 30.253 29.280 24.449 -99.200 -91.000 TYR 269 0.840 25.876 26.809 22.293 -99.200 -91.000 TRP 278 1.040 19.735 22.524 4.257 -99.200 -91.000 TRP6 278 1.020 20.581 20.349 4.654 -99.200 -91.000 TYR 287 0.840 18.428 20.695 13.476 -99.200 -91.000 TYR 302 0.840 17.801 17.931 28.988 -99.200 -91.000 PHE 304 1.000 25.256 21.215 21.252 -99.200 -91.000 HIS 306 0.900 16.257 22.148 27.872 -99.200 -91.000 PHE 308 1.000 21.204 25.016 19.377 -99.200 -91.000 TYR 316 0.840 11.305 8.978 18.090 -99.200 -91.000 TYR 329 0.840 14.002 -11.728 20.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ne9A1 PRO 1 HA -0.20 -0.05 0.22 -0.51 4.44 3.89 1ne9A1 PRO 1 HB2 -0.66 -0.04 -0.13 -0.04 2.28 1.42 1ne9A1 PRO 1 HB3 -0.16 -0.03 0.06 -0.04 2.02 1.85 1ne9A1 PRO 1 HG2 -0.08 -0.04 -0.01 -0.04 2.03 1.86 1ne9A1 PRO 1 HG3 -0.12 -0.01 0.05 -0.04 2.03 1.91 1ne9A1 PRO 1 HD2 -0.44 -0.02 0.01 -0.04 3.68 3.18 1ne9A1 PRO 1 HD3 -0.16 -0.08 0.11 -0.04 3.65 3.49 1ne9A1 VAL 2 H -0.13 0.12 0.12 -0.55 8.24 7.81 1ne9A1 VAL 2 HA -0.10 0.23 1.01 -0.75 4.13 4.51 1ne9A1 VAL 2 HB -0.04 -0.06 0.08 -0.04 2.12 2.06 1ne9A1 VAL 2 HG13 -0.02 0.05 -0.02 -0.04 0.97 0.94 1ne9A1 VAL 2 HG23 -0.05 0.00 -0.03 -0.04 0.95 0.82 1ne9A1 LEU 3 H 0.00 0.78 0.31 -0.55 8.37 8.92 1ne9A1 LEU 3 HA 0.18 0.01 0.45 -0.75 4.35 4.24 1ne9A1 LEU 3 HB2 -0.03 0.01 -0.08 -0.04 1.64 1.50 1ne9A1 LEU 3 HB3 -0.17 0.01 0.08 -0.04 1.64 1.52 1ne9A1 LEU 3 HG -0.10 -0.05 -0.62 -0.04 1.64 0.83 1ne9A1 LEU 3 HD13 -0.01 -0.03 -0.26 -0.04 0.93 0.58 1ne9A1 LEU 3 HD23 -0.66 -0.00 -0.12 -0.04 0.89 0.06 1ne9A1 ASN 4 H 0.05 0.14 0.14 -0.55 8.53 8.32 1ne9A1 ASN 4 HA 0.00 0.18 0.70 -0.75 4.76 4.89 1ne9A1 ASN 4 HB2 0.02 0.13 0.12 -0.04 2.88 3.11 1ne9A1 ASN 4 HB3 0.02 -0.07 0.26 -0.04 2.79 2.96 1ne9A1 ASN 4 HD21 0.01 0.05 -0.04 -0.04 7.03 7.00 1ne9A1 ASN 4 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 1ne9A1 LEU 5 H -0.02 0.34 0.10 -0.55 8.37 8.24 1ne9A1 LEU 5 HA -0.03 0.06 0.30 -0.75 4.35 3.93 1ne9A1 LEU 5 HB2 -0.01 0.03 0.06 -0.04 1.64 1.68 1ne9A1 LEU 5 HB3 -0.01 0.03 0.06 -0.04 1.64 1.68 1ne9A1 LEU 5 HG -0.04 0.06 0.00 -0.04 1.64 1.62 1ne9A1 LEU 5 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.90 1ne9A1 LEU 5 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.72 1ne9A1 ASN 6 H -0.00 0.01 -0.51 -0.55 8.53 7.48 1ne9A1 ASN 6 HA 0.00 0.21 0.66 -0.75 4.76 4.88 1ne9A1 ASN 6 HB2 0.00 -0.03 0.00 -0.04 2.88 2.82 1ne9A1 ASN 6 HB3 0.00 0.02 0.11 -0.04 2.79 2.88 1ne9A1 ASN 6 HD21 0.00 0.05 -0.02 -0.04 7.03 7.02 1ne9A1 ASN 6 HD22 0.00 -0.00 -0.00 -0.04 7.74 7.69 1ne9A1 ASP 7 H 0.00 0.52 -0.32 -0.55 8.40 8.06 1ne9A1 ASP 7 HA 0.01 0.21 0.81 -0.75 4.63 4.91 1ne9A1 ASP 7 HB2 0.01 0.04 0.09 -0.04 2.71 2.82 1ne9A1 ASP 7 HB3 0.01 0.09 0.29 -0.04 2.70 3.05 1ne9A1 PRO 8 HA 0.01 0.10 0.36 -0.51 4.44 4.40 1ne9A1 PRO 8 HB2 0.01 -0.01 0.05 -0.04 2.28 2.29 1ne9A1 PRO 8 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1ne9A1 PRO 8 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 1ne9A1 PRO 8 HG3 0.01 0.10 0.03 -0.04 2.03 2.12 1ne9A1 PRO 8 HD2 0.01 0.03 0.23 -0.04 3.68 3.90 1ne9A1 PRO 8 HD3 0.01 0.59 0.23 -0.04 3.65 4.44 1ne9A1 GLN 9 H 0.01 0.14 -0.21 -0.55 8.47 7.86 1ne9A1 GLN 9 HA 0.01 0.11 0.43 -0.75 4.36 4.16 1ne9A1 GLN 9 HB2 0.01 0.04 0.09 -0.04 2.15 2.24 1ne9A1 GLN 9 HB3 0.01 -0.05 0.07 -0.04 2.02 2.01 1ne9A1 GLN 9 HG2 0.01 -0.01 -0.16 -0.04 2.40 2.20 1ne9A1 GLN 9 HG3 0.01 0.03 0.01 -0.04 2.39 2.40 1ne9A1 GLN 9 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1ne9A1 GLN 9 HE22 0.01 0.01 -0.03 -0.04 7.69 7.63 1ne9A1 ALA 10 H 0.01 0.10 -0.13 -0.55 8.40 7.84 1ne9A1 ALA 10 HA -0.01 0.06 0.42 -0.75 4.34 4.06 1ne9A1 ALA 10 HB3 0.02 0.05 0.12 -0.04 1.41 1.57 1ne9A1 VAL 11 H 0.02 0.64 -0.14 -0.55 8.24 8.21 1ne9A1 VAL 11 HA 0.03 0.00 0.37 -0.75 4.13 3.78 1ne9A1 VAL 11 HB 0.02 0.07 0.07 -0.04 2.12 2.24 1ne9A1 VAL 11 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 1ne9A1 VAL 11 HG23 -0.01 0.08 -0.05 -0.04 0.95 0.92 1ne9A1 GLU 12 H 0.04 0.58 -0.16 -0.55 8.60 8.51 1ne9A1 GLU 12 HA 0.06 0.01 0.44 -0.75 4.29 4.05 1ne9A1 GLU 12 HB2 0.03 0.05 0.15 -0.04 2.09 2.28 1ne9A1 GLU 12 HB3 0.03 0.10 0.19 -0.04 1.99 2.27 1ne9A1 GLU 12 HG2 0.02 -0.01 -0.00 -0.04 2.34 2.31 1ne9A1 GLU 12 HG3 0.03 -0.01 -0.17 -0.04 2.34 2.14 1ne9A1 ARG 13 H 0.03 0.50 -0.18 -0.55 8.46 8.26 1ne9A1 ARG 13 HA 0.02 0.03 0.41 -0.75 4.34 4.05 1ne9A1 ARG 13 HB2 -0.01 0.05 0.12 -0.04 1.90 2.03 1ne9A1 ARG 13 HB3 -0.04 0.09 0.12 -0.04 1.80 1.92 1ne9A1 ARG 13 HG2 -0.06 -0.05 -0.07 -0.04 1.67 1.44 1ne9A1 ARG 13 HG3 -0.02 -0.01 0.06 -0.04 1.67 1.66 1ne9A1 ARG 13 HD2 -0.06 -0.03 0.02 -0.04 3.22 3.11 1ne9A1 ARG 13 HD3 -0.04 0.01 -0.00 -0.04 3.22 3.14 1ne9A1 TYR 14 H 0.13 0.53 -0.17 -0.55 8.29 8.22 1ne9A1 TYR 14 HA -0.03 0.01 0.41 -0.75 4.56 4.19 1ne9A1 TYR 14 HB2 -0.07 0.07 0.08 -0.04 3.06 3.11 1ne9A1 TYR 14 HB3 0.03 0.11 0.15 -0.04 2.98 3.22 1ne9A1 TYR 14 HD2 0.02 -0.00 -0.16 -0.04 7.15 6.96 1ne9A1 TYR 14 HE2 0.15 0.12 -0.15 -0.04 6.85 6.93 1ne9A1 GLU 15 H 0.21 0.71 -0.06 -0.55 8.60 8.91 1ne9A1 GLU 15 HA 0.19 -0.05 0.45 -0.75 4.29 4.13 1ne9A1 GLU 15 HB2 0.12 0.14 0.21 -0.04 2.09 2.51 1ne9A1 GLU 15 HB3 0.12 -0.02 -0.00 -0.04 1.99 2.04 1ne9A1 GLU 15 HG2 0.21 0.05 0.08 -0.04 2.34 2.64 1ne9A1 GLU 15 HG3 0.13 0.02 0.02 -0.04 2.34 2.46 1ne9A1 GLU 16 H 0.07 0.64 -0.16 -0.55 8.60 8.61 1ne9A1 GLU 16 HA 0.01 0.01 0.40 -0.75 4.29 3.95 1ne9A1 GLU 16 HB2 0.03 0.07 0.13 -0.04 2.09 2.29 1ne9A1 GLU 16 HB3 0.04 0.08 0.14 -0.04 1.99 2.21 1ne9A1 GLU 16 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 1ne9A1 GLU 16 HG3 0.01 -0.00 -0.13 -0.04 2.34 2.18 1ne9A1 PHE 17 H 0.13 0.47 -0.27 -0.55 8.34 8.11 1ne9A1 PHE 17 HA -0.06 0.02 0.36 -0.75 4.62 4.19 1ne9A1 PHE 17 HB2 -0.11 -0.02 0.10 -0.04 3.15 3.08 1ne9A1 PHE 17 HB3 -0.20 0.17 0.17 -0.04 3.06 3.17 1ne9A1 PHE 17 HD2 -0.17 0.04 -0.11 -0.04 7.28 7.00 1ne9A1 PHE 17 HE2 -0.06 0.01 -0.13 -0.04 7.38 7.17 1ne9A1 PHE 17 HZ -0.02 0.15 -0.30 -0.04 7.32 7.11 1ne9A1 MET 18 H 0.01 0.51 -0.09 -0.55 8.47 8.36 1ne9A1 MET 18 HA -0.26 -0.02 0.36 -0.75 4.52 3.84 1ne9A1 MET 18 HB2 0.14 0.05 0.14 -0.04 2.15 2.44 1ne9A1 MET 18 HB3 0.15 -0.07 -0.04 -0.04 2.03 2.03 1ne9A1 MET 18 HG2 -0.09 -0.06 0.02 -0.04 2.63 2.46 1ne9A1 MET 18 HG3 -0.07 0.08 -0.04 -0.04 2.56 2.49 1ne9A1 MET 18 HE3 -0.03 -0.05 -0.10 -0.04 2.10 1.89 1ne9A1 ARG 19 H -0.03 0.74 -0.03 -0.55 8.46 8.58 1ne9A1 ARG 19 HA -0.45 -0.04 0.43 -0.75 4.34 3.53 1ne9A1 ARG 19 HB2 -0.08 0.07 0.10 -0.04 1.90 1.95 1ne9A1 ARG 19 HB3 -0.18 -0.03 0.05 -0.04 1.80 1.60 1ne9A1 ARG 19 HG2 -0.13 -0.06 0.05 -0.04 1.67 1.49 1ne9A1 ARG 19 HG3 0.06 0.04 0.10 -0.04 1.67 1.83 1ne9A1 ARG 19 HD2 0.02 0.01 -0.14 -0.04 3.22 3.07 1ne9A1 ARG 19 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14 1ne9A1 GLN 20 H -0.17 0.40 -0.30 -0.55 8.47 7.86 1ne9A1 GLN 20 HA -0.15 0.13 0.73 -0.75 4.36 4.32 1ne9A1 GLN 20 HB2 -0.12 0.06 0.06 -0.04 2.15 2.12 1ne9A1 GLN 20 HB3 -0.10 -0.09 0.08 -0.04 2.02 1.88 1ne9A1 GLN 20 HG2 -0.07 0.17 0.08 -0.04 2.40 2.54 1ne9A1 GLN 20 HG3 -0.05 -0.10 0.00 -0.04 2.39 2.20 1ne9A1 GLN 20 HE21 -0.06 -0.01 -0.06 -0.04 6.97 6.80 1ne9A1 GLN 20 HE22 -0.06 -0.04 -0.07 -0.04 7.69 7.48 1ne9A1 SER 21 H -0.33 0.33 -0.15 -0.55 8.46 7.77 1ne9A1 SER 21 HA -0.25 0.11 0.52 -0.75 4.49 4.11 1ne9A1 SER 21 HB2 -0.90 0.13 0.06 -0.04 3.95 3.20 1ne9A1 SER 21 HB3 -0.39 0.06 0.11 -0.04 3.93 3.67 1ne9A1 PRO 22 HA -0.24 0.14 0.49 -0.51 4.44 4.32 1ne9A1 PRO 22 HB2 -0.51 -0.00 0.07 -0.04 2.28 1.80 1ne9A1 PRO 22 HB3 -0.27 0.07 0.14 -0.04 2.02 1.92 1ne9A1 PRO 22 HG2 -0.97 -0.03 0.03 -0.04 2.03 1.02 1ne9A1 PRO 22 HG3 -0.33 0.03 0.08 -0.04 2.03 1.77 1ne9A1 PRO 22 HD2 -0.18 0.04 0.24 -0.04 3.68 3.75 1ne9A1 PRO 22 HD3 -0.19 0.25 0.22 -0.04 3.65 3.89 1ne9A1 TYR 23 H -0.19 0.02 -0.47 -0.55 8.29 7.10 1ne9A1 TYR 23 HA -0.10 0.20 0.73 -0.75 4.56 4.65 1ne9A1 TYR 23 HB2 -0.10 -0.05 -0.06 -0.04 3.06 2.80 1ne9A1 TYR 23 HB3 -0.08 0.06 0.20 -0.04 2.98 3.11 1ne9A1 TYR 23 HD2 -0.08 0.06 -0.06 -0.04 7.15 7.03 1ne9A1 TYR 23 HE2 -0.06 0.00 -0.05 -0.04 6.85 6.71 1ne9A1 GLY 24 H -0.08 0.43 -0.38 -0.55 8.43 7.85 1ne9A1 GLY 24 HA2 0.04 -0.08 0.37 -0.51 4.01 3.83 1ne9A1 GLY 24 HA3 0.11 0.24 0.30 -0.51 4.01 4.15 1ne9A1 GLN 25 H -0.04 0.17 0.12 -0.55 8.47 8.18 1ne9A1 GLN 25 HA -0.13 0.20 0.74 -0.75 4.36 4.42 1ne9A1 GLN 25 HB2 -0.17 -0.03 -0.01 -0.04 2.15 1.89 1ne9A1 GLN 25 HB3 -0.22 -0.15 -0.03 -0.04 2.02 1.58 1ne9A1 GLN 25 HG2 -0.09 0.19 -0.36 -0.04 2.40 2.10 1ne9A1 GLN 25 HG3 -0.15 0.44 0.06 -0.04 2.39 2.70 1ne9A1 GLN 25 HE21 -0.25 -0.07 0.01 -0.04 6.97 6.61 1ne9A1 GLN 25 HE22 -0.15 0.06 -0.02 -0.04 7.69 7.54 1ne9A1 VAL 26 H -0.31 0.26 0.04 -0.55 8.24 7.69 1ne9A1 VAL 26 HA -1.30 0.08 0.34 -0.75 4.13 2.50 1ne9A1 VAL 26 HB -0.27 0.09 -0.03 -0.04 2.12 1.87 1ne9A1 VAL 26 HG13 -0.26 0.01 -0.10 -0.04 0.97 0.59 1ne9A1 VAL 26 HG23 -0.56 0.01 -0.08 -0.04 0.95 0.27 1ne9A1 THR 27 H -0.40 0.12 -0.26 -0.55 8.28 7.18 1ne9A1 THR 27 HA -1.37 0.09 0.40 -0.75 4.39 2.75 1ne9A1 THR 27 HB -0.80 -0.00 0.05 -0.04 4.32 3.52 1ne9A1 THR 27 HG23 -1.09 -0.01 -0.07 -0.04 1.22 0.00 1ne9A1 GLN 28 H -0.29 0.33 -0.69 -0.55 8.47 7.27 1ne9A1 GLN 28 HA -0.02 0.19 0.77 -0.75 4.36 4.55 1ne9A1 GLN 28 HB2 -0.11 0.04 0.03 -0.04 2.15 2.06 1ne9A1 GLN 28 HB3 -0.00 -0.12 0.03 -0.04 2.02 1.89 1ne9A1 GLN 28 HG2 -0.14 0.20 -0.42 -0.04 2.40 2.00 1ne9A1 GLN 28 HG3 -0.08 0.02 -0.22 -0.04 2.39 2.07 1ne9A1 GLN 28 HE21 -0.08 0.14 0.01 -0.04 6.97 7.00 1ne9A1 GLN 28 HE22 -0.15 0.33 -0.32 -0.04 7.69 7.51 1ne9A1 ASP 29 H -0.13 0.28 -0.20 -0.55 8.40 7.81 1ne9A1 ASP 29 HA 0.19 0.06 0.48 -0.75 4.63 4.61 1ne9A1 ASP 29 HB2 -0.20 0.06 0.14 -0.04 2.71 2.67 1ne9A1 ASP 29 HB3 0.28 0.09 0.14 -0.04 2.70 3.16 1ne9A1 LEU 30 H 0.25 0.17 0.15 -0.55 8.37 8.40 1ne9A1 LEU 30 HA 0.16 0.13 0.35 -0.75 4.35 4.24 1ne9A1 LEU 30 HB2 0.14 0.00 0.07 -0.04 1.64 1.81 1ne9A1 LEU 30 HB3 0.07 0.03 0.06 -0.04 1.64 1.76 1ne9A1 LEU 30 HG 0.33 -0.01 0.04 -0.04 1.64 1.96 1ne9A1 LEU 30 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 1ne9A1 LEU 30 HD23 -0.06 0.02 -0.05 -0.04 0.89 0.75 1ne9A1 GLY 31 H 0.24 0.05 -0.42 -0.55 8.43 7.75 1ne9A1 GLY 31 HA2 -0.09 0.11 0.39 -0.51 4.01 3.91 1ne9A1 GLY 31 HA3 -0.17 0.12 0.22 -0.51 4.01 3.67 1ne9A1 TRP 32 H 0.41 0.52 -0.44 -0.55 7.97 7.91 1ne9A1 TRP 32 HA 0.10 0.02 0.35 -0.75 4.62 4.33 1ne9A1 TRP 32 HB2 0.08 0.13 0.07 -0.04 3.23 3.47 1ne9A1 TRP 32 HB3 0.02 0.13 -0.11 -0.04 3.23 3.23 1ne9A1 TRP 32 HD1 -0.08 0.09 -0.07 -0.04 7.22 7.12 1ne9A1 TRP 32 HE1 -0.05 -0.01 -0.04 -0.04 10.20 10.06 1ne9A1 TRP 32 HE3 0.25 0.02 -0.15 -0.04 7.59 7.68 1ne9A1 TRP 32 HZ2 0.10 0.01 -0.07 -0.04 7.44 7.45 1ne9A1 TRP 32 HZ3 0.04 -0.00 -0.11 -0.04 7.13 7.01 1ne9A1 TRP 32 HH2 0.09 0.00 -0.09 -0.04 7.19 7.15 1ne9A1 ALA 33 H 0.12 0.29 -0.40 -0.55 8.40 7.87 1ne9A1 ALA 33 HA -0.03 0.08 0.28 -0.75 4.34 3.92 1ne9A1 ALA 33 HB3 0.04 0.04 -0.00 -0.04 1.41 1.46 1ne9A1 LYS 34 H -0.09 0.22 -0.50 -0.55 8.42 7.49 1ne9A1 LYS 34 HA -0.10 0.07 0.38 -0.75 4.32 3.92 1ne9A1 LYS 34 HB2 -0.21 0.17 0.03 -0.04 1.87 1.82 1ne9A1 LYS 34 HB3 -0.14 -0.05 0.01 -0.04 1.79 1.57 1ne9A1 LYS 34 HG2 -0.07 -0.02 -0.04 -0.04 1.46 1.30 1ne9A1 LYS 34 HG3 -0.08 0.04 0.05 -0.04 1.46 1.43 1ne9A1 LYS 34 HD2 -0.18 0.02 0.03 -0.04 1.69 1.52 1ne9A1 LYS 34 HD3 -0.10 -0.01 -0.03 -0.04 1.68 1.49 1ne9A1 LYS 34 HE2 -0.05 -0.06 -0.11 -0.04 2.99 2.73 1ne9A1 LYS 34 HE3 -0.06 0.00 -0.03 -0.04 2.99 2.86 1ne9A1 VAL 35 H -0.35 0.25 -0.36 -0.55 8.24 7.23 1ne9A1 VAL 35 HA -0.46 0.01 0.43 -0.75 4.13 3.36 1ne9A1 VAL 35 HB -1.28 0.16 0.13 -0.04 2.12 1.09 1ne9A1 VAL 35 HG13 -1.32 -0.01 -0.11 -0.04 0.97 -0.51 1ne9A1 VAL 35 HG23 -0.36 0.02 -0.10 -0.04 0.95 0.47 1ne9A1 LYS 36 H -0.52 0.63 -0.11 -0.55 8.42 7.86 1ne9A1 LYS 36 HA -0.10 0.03 0.58 -0.75 4.32 4.07 1ne9A1 LYS 36 HB2 -0.23 0.06 0.15 -0.04 1.87 1.81 1ne9A1 LYS 36 HB3 -0.37 -0.07 0.10 -0.04 1.79 1.41 1ne9A1 LYS 36 HG2 -1.15 0.19 0.03 -0.04 1.46 0.48 1ne9A1 LYS 36 HG3 -0.45 -0.02 -0.03 -0.04 1.46 0.91 1ne9A1 LYS 36 HD2 -0.22 0.02 -0.18 -0.04 1.69 1.27 1ne9A1 LYS 36 HD3 -0.52 -0.02 -0.10 -0.04 1.68 0.99 1ne9A1 LYS 36 HE2 -0.19 0.00 -0.05 -0.04 2.99 2.72 1ne9A1 LYS 36 HE3 -0.29 -0.01 -0.04 -0.04 2.99 2.61 1ne9A1 ASN 37 H -0.07 0.42 -0.49 -0.55 8.53 7.84 1ne9A1 ASN 37 HA 0.01 0.26 0.35 -0.75 4.76 4.63 1ne9A1 ASN 37 HB2 -0.01 -0.07 0.12 -0.04 2.88 2.89 1ne9A1 ASN 37 HB3 -0.06 0.28 0.07 -0.04 2.79 3.04 1ne9A1 ASN 37 HD21 0.00 -0.09 -0.05 -0.04 7.03 6.86 1ne9A1 ASN 37 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.66 1ne9A1 ASN 38 H 0.21 0.00 -0.49 -0.55 8.53 7.71 1ne9A1 ASN 38 HA 0.07 0.17 0.76 -0.75 4.76 5.00 1ne9A1 ASN 38 HB2 0.20 -0.03 0.01 -0.04 2.88 3.01 1ne9A1 ASN 38 HB3 0.03 -0.01 0.13 -0.04 2.79 2.89 1ne9A1 ASN 38 HD21 0.05 -0.03 -0.02 -0.04 7.03 6.98 1ne9A1 ASN 38 HD22 0.08 -0.01 -0.01 -0.04 7.74 7.76 1ne9A1 TRP 39 H 0.38 0.50 -0.16 -0.55 7.97 8.15 1ne9A1 TRP 39 HA 0.06 0.20 0.90 -0.75 4.62 5.02 1ne9A1 TRP 39 HB2 0.05 0.16 0.06 -0.04 3.23 3.46 1ne9A1 TRP 39 HB3 0.09 -0.08 -0.05 -0.04 3.23 3.15 1ne9A1 TRP 39 HD1 0.05 -0.17 -0.20 -0.04 7.22 6.86 1ne9A1 TRP 39 HE1 0.11 -0.03 -0.07 -0.04 10.20 10.16 1ne9A1 TRP 39 HE3 0.17 -0.07 -0.78 -0.04 7.59 6.87 1ne9A1 TRP 39 HZ2 0.17 -0.01 -0.04 -0.04 7.44 7.51 1ne9A1 TRP 39 HZ3 0.34 0.10 -0.05 -0.04 7.13 7.47 1ne9A1 TRP 39 HH2 0.42 -0.01 -0.05 -0.04 7.19 7.51 1ne9A1 GLU 40 H 0.21 0.55 0.33 -0.55 8.60 9.15 1ne9A1 GLU 40 HA 0.10 0.23 0.81 -0.75 4.29 4.68 1ne9A1 GLU 40 HB2 0.06 0.02 0.05 -0.04 2.09 2.18 1ne9A1 GLU 40 HB3 0.09 -0.10 0.16 -0.04 1.99 2.10 1ne9A1 GLU 40 HG2 0.06 0.11 -0.24 -0.04 2.34 2.23 1ne9A1 GLU 40 HG3 0.05 0.01 0.03 -0.04 2.34 2.38 1ne9A1 PRO 41 HA 0.11 0.33 0.87 -0.51 4.44 5.24 1ne9A1 PRO 41 HB2 0.04 -0.06 -0.00 -0.04 2.28 2.21 1ne9A1 PRO 41 HB3 0.07 0.03 0.05 -0.04 2.02 2.13 1ne9A1 PRO 41 HG2 0.03 -0.04 0.15 -0.04 2.03 2.14 1ne9A1 PRO 41 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 1ne9A1 PRO 41 HD2 0.06 0.04 0.27 -0.04 3.68 4.02 1ne9A1 PRO 41 HD3 0.09 0.36 0.21 -0.04 3.65 4.27 1ne9A1 VAL 42 H 0.07 0.67 0.20 -0.55 8.24 8.62 1ne9A1 VAL 42 HA 0.02 0.11 0.70 -0.75 4.13 4.20 1ne9A1 VAL 42 HB 0.05 -0.08 0.02 -0.04 2.12 2.07 1ne9A1 VAL 42 HG13 0.01 0.00 -0.18 -0.04 0.97 0.76 1ne9A1 VAL 42 HG23 0.05 0.02 -0.32 -0.04 0.95 0.66 1ne9A1 ASP 43 H -0.02 0.22 0.17 -0.55 8.40 8.22 1ne9A1 ASP 43 HA 0.05 0.29 1.27 -0.75 4.63 5.49 1ne9A1 ASP 43 HB2 -0.25 -0.07 0.10 -0.04 2.71 2.45 1ne9A1 ASP 43 HB3 -0.18 0.04 0.04 -0.04 2.70 2.56 1ne9A1 VAL 44 H 0.11 0.60 0.41 -0.55 8.24 8.81 1ne9A1 VAL 44 HA -0.03 0.19 1.17 -0.75 4.13 4.71 1ne9A1 VAL 44 HB -0.10 0.14 0.03 -0.04 2.12 2.15 1ne9A1 VAL 44 HG13 -0.03 -0.01 -0.32 -0.04 0.97 0.56 1ne9A1 VAL 44 HG23 -0.01 -0.02 -0.11 -0.04 0.95 0.77 1ne9A1 TYR 45 H -0.38 0.77 0.37 -0.55 8.29 8.50 1ne9A1 TYR 45 HA -0.03 0.08 0.80 -0.75 4.56 4.66 1ne9A1 TYR 45 HB2 -0.13 0.06 0.21 -0.04 3.06 3.16 1ne9A1 TYR 45 HB3 0.17 -0.04 -0.11 -0.04 2.98 2.96 1ne9A1 TYR 45 HD2 0.06 -0.02 -0.41 -0.04 7.15 6.73 1ne9A1 TYR 45 HE2 0.00 -0.04 -0.27 -0.04 6.85 6.51 1ne9A1 LEU 46 H 0.02 0.61 0.42 -0.55 8.37 8.88 1ne9A1 LEU 46 HA -0.03 0.23 0.89 -0.75 4.35 4.68 1ne9A1 LEU 46 HB2 -0.05 -0.09 0.06 -0.04 1.64 1.52 1ne9A1 LEU 46 HB3 -0.03 0.06 -0.02 -0.04 1.64 1.62 1ne9A1 LEU 46 HG -0.05 -0.03 -0.24 -0.04 1.64 1.27 1ne9A1 LEU 46 HD13 -0.03 -0.04 -0.15 -0.04 0.93 0.67 1ne9A1 LEU 46 HD23 -0.05 0.08 -0.06 -0.04 0.89 0.81 1ne9A1 GLU 47 H 0.02 0.23 0.16 -0.55 8.60 8.47 1ne9A1 GLU 47 HA -0.01 0.23 0.87 -0.75 4.29 4.62 1ne9A1 GLU 47 HB2 0.05 -0.01 -0.01 -0.04 2.09 2.08 1ne9A1 GLU 47 HB3 0.02 -0.10 -0.22 -0.04 1.99 1.65 1ne9A1 GLU 47 HG2 0.05 0.02 -0.43 -0.04 2.34 1.93 1ne9A1 GLU 47 HG3 0.29 -0.08 -0.39 -0.04 2.34 2.11 1ne9A1 ASP 48 H -0.01 0.54 0.16 -0.55 8.40 8.53 1ne9A1 ASP 48 HA -0.00 0.19 0.65 -0.75 4.63 4.71 1ne9A1 ASP 48 HB2 0.00 -0.09 0.20 -0.04 2.71 2.78 1ne9A1 ASP 48 HB3 -0.00 0.10 0.06 -0.04 2.70 2.81 1ne9A1 ASP 49 H 0.00 0.18 0.15 -0.55 8.40 8.18 1ne9A1 ASP 49 HA 0.00 0.17 0.43 -0.75 4.63 4.48 1ne9A1 ASP 49 HB2 0.00 -0.02 0.11 -0.04 2.71 2.76 1ne9A1 ASP 49 HB3 0.00 0.05 0.08 -0.04 2.70 2.80 1ne9A1 GLN 50 H 0.00 -0.03 -0.42 -0.55 8.47 7.48 1ne9A1 GLN 50 HA 0.00 0.24 0.72 -0.75 4.36 4.57 1ne9A1 GLN 50 HB2 0.00 -0.08 0.02 -0.04 2.15 2.06 1ne9A1 GLN 50 HB3 0.00 0.05 0.09 -0.04 2.02 2.13 1ne9A1 GLN 50 HG2 0.00 0.02 -0.00 -0.04 2.40 2.38 1ne9A1 GLN 50 HG3 0.00 0.06 0.01 -0.04 2.39 2.43 1ne9A1 GLN 50 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 1ne9A1 GLN 50 HE22 0.01 0.03 -0.01 -0.04 7.69 7.67 1ne9A1 GLY 51 H 0.01 0.48 -0.38 -0.55 8.43 7.98 1ne9A1 GLY 51 HA2 0.02 0.07 0.23 -0.51 4.01 3.81 1ne9A1 GLY 51 HA3 0.01 0.13 0.46 -0.51 4.01 4.10 1ne9A1 ALA 52 H -0.00 -0.09 -0.38 -0.55 8.40 7.37 1ne9A1 ALA 52 HA -0.03 0.15 0.57 -0.75 4.34 4.28 1ne9A1 ALA 52 HB3 0.00 0.02 -0.02 -0.04 1.41 1.37 1ne9A1 ILE 53 H -0.10 0.14 0.14 -0.55 8.25 7.87 1ne9A1 ILE 53 HA -0.18 0.20 0.55 -0.75 4.18 3.98 1ne9A1 ILE 53 HB -0.36 -0.01 0.11 -0.04 1.89 1.59 1ne9A1 ILE 53 HG12 -0.47 0.04 -0.06 -0.04 1.49 0.96 1ne9A1 ILE 53 HG13 -0.26 -0.04 0.03 -0.04 1.21 0.90 1ne9A1 ILE 53 HG23 -1.13 0.02 -0.14 -0.04 0.93 -0.36 1ne9A1 ILE 53 HD13 -0.34 0.03 -0.15 -0.04 0.88 0.38 1ne9A1 ILE 54 H -0.22 0.57 0.40 -0.55 8.25 8.45 1ne9A1 ILE 54 HA 0.00 0.19 0.89 -0.75 4.18 4.52 1ne9A1 ILE 54 HB -0.02 -0.06 -0.10 -0.04 1.89 1.66 1ne9A1 ILE 54 HG12 0.01 -0.01 -0.00 -0.04 1.49 1.45 1ne9A1 ILE 54 HG13 0.05 0.02 0.10 -0.04 1.21 1.34 1ne9A1 ILE 54 HG23 -0.05 0.02 -0.35 -0.04 0.93 0.51 1ne9A1 ILE 54 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.79 1ne9A1 ALA 55 H -0.35 0.26 0.28 -0.55 8.40 8.04 1ne9A1 ALA 55 HA 0.05 0.36 0.72 -0.75 4.34 4.72 1ne9A1 ALA 55 HB3 -0.05 -0.01 -0.10 -0.04 1.41 1.20 1ne9A1 ALA 56 H 0.09 0.52 0.29 -0.55 8.40 8.76 1ne9A1 ALA 56 HA 0.06 0.23 1.01 -0.75 4.34 4.88 1ne9A1 ALA 56 HB3 -0.16 0.01 -0.01 -0.04 1.41 1.20 1ne9A1 MET 57 H 0.18 0.79 0.30 -0.55 8.47 9.19 1ne9A1 MET 57 HA 0.02 0.04 0.86 -0.75 4.52 4.69 1ne9A1 MET 57 HB2 -0.10 -0.01 -0.21 -0.04 2.15 1.80 1ne9A1 MET 57 HB3 -0.01 0.00 0.04 -0.04 2.03 2.02 1ne9A1 MET 57 HG2 -0.02 0.05 -0.45 -0.04 2.63 2.17 1ne9A1 MET 57 HG3 -0.11 -0.03 -0.08 -0.04 2.56 2.30 1ne9A1 MET 57 HE3 -0.61 0.00 -0.19 -0.04 2.10 1.26 1ne9A1 SER 58 H 0.08 0.18 0.10 -0.55 8.46 8.28 1ne9A1 SER 58 HA 0.14 0.06 0.87 -0.75 4.49 4.80 1ne9A1 SER 58 HB2 0.10 -0.00 0.19 -0.04 3.95 4.20 1ne9A1 SER 58 HB3 0.14 0.03 -0.07 -0.04 3.93 3.99 1ne9A1 MET 59 H 0.06 0.59 0.31 -0.55 8.47 8.88 1ne9A1 MET 59 HA 0.02 0.20 0.80 -0.75 4.52 4.78 1ne9A1 MET 59 HB2 0.05 0.13 0.11 -0.04 2.15 2.40 1ne9A1 MET 59 HB3 0.06 -0.07 -0.09 -0.04 2.03 1.88 1ne9A1 MET 59 HG2 0.02 -0.05 -0.28 -0.04 2.63 2.28 1ne9A1 MET 59 HG3 0.02 0.01 -0.19 -0.04 2.56 2.37 1ne9A1 MET 59 HE3 0.02 0.04 -0.10 -0.04 2.10 2.02 1ne9A1 LEU 60 H 0.10 0.54 0.35 -0.55 8.37 8.82 1ne9A1 LEU 60 HA 0.22 0.26 0.80 -0.75 4.35 4.88 1ne9A1 LEU 60 HB2 0.02 0.01 0.16 -0.04 1.64 1.78 1ne9A1 LEU 60 HB3 0.32 -0.01 -0.04 -0.04 1.64 1.87 1ne9A1 LEU 60 HG 0.10 -0.01 -0.37 -0.04 1.64 1.31 1ne9A1 LEU 60 HD13 -0.05 -0.02 -0.11 -0.04 0.93 0.71 1ne9A1 LEU 60 HD23 0.15 0.02 -0.15 -0.04 0.89 0.87 1ne9A1 LEU 61 H 0.31 0.72 0.32 -0.55 8.37 9.18 1ne9A1 LEU 61 HA 0.27 0.31 1.09 -0.75 4.35 5.27 1ne9A1 LEU 61 HB2 0.13 0.03 0.17 -0.04 1.64 1.92 1ne9A1 LEU 61 HB3 0.09 0.00 -0.06 -0.04 1.64 1.63 1ne9A1 LEU 61 HG 0.09 -0.05 -0.17 -0.04 1.64 1.47 1ne9A1 LEU 61 HD13 0.11 0.01 -0.35 -0.04 0.93 0.66 1ne9A1 LEU 61 HD23 0.06 0.01 -0.11 -0.04 0.89 0.81 1ne9A1 GLY 62 H 0.12 0.59 0.41 -0.55 8.43 9.01 1ne9A1 GLY 62 HA2 -0.68 0.20 1.03 -0.51 4.01 4.05 1ne9A1 GLY 62 HA3 -1.25 0.05 0.36 -0.51 4.01 2.66 1ne9A1 ASP 63 H -0.34 0.12 0.20 -0.55 8.40 7.83 1ne9A1 ASP 63 HA -0.04 0.13 0.65 -0.75 4.63 4.61 1ne9A1 ASP 63 HB2 -0.13 -0.04 0.11 -0.04 2.71 2.61 1ne9A1 ASP 63 HB3 -0.06 0.12 0.12 -0.04 2.70 2.83 1ne9A1 THR 64 H -0.01 0.34 0.28 -0.55 8.28 8.34 1ne9A1 THR 64 HA -0.03 0.17 0.76 -0.75 4.39 4.53 1ne9A1 THR 64 HB -0.04 -0.00 0.15 -0.04 4.32 4.38 1ne9A1 THR 64 HG23 0.20 0.00 -0.24 -0.04 1.22 1.14 1ne9A1 PRO 65 HA -0.03 0.12 0.55 -0.51 4.44 4.57 1ne9A1 PRO 65 HB2 -0.05 0.01 0.04 -0.04 2.28 2.23 1ne9A1 PRO 65 HB3 -0.04 0.01 0.14 -0.04 2.02 2.10 1ne9A1 PRO 65 HG2 -0.05 0.05 0.06 -0.04 2.03 2.05 1ne9A1 PRO 65 HG3 -0.04 0.04 0.01 -0.04 2.03 2.00 1ne9A1 PRO 65 HD2 -0.08 0.10 0.17 -0.04 3.68 3.84 1ne9A1 PRO 65 HD3 -0.06 0.14 0.20 -0.04 3.65 3.90 1ne9A1 THR 66 H -0.04 0.02 -0.56 -0.55 8.28 7.15 1ne9A1 THR 66 HA -0.03 0.24 0.89 -0.75 4.39 4.73 1ne9A1 THR 66 HB -0.04 -0.08 0.16 -0.04 4.32 4.32 1ne9A1 THR 66 HG23 -0.10 0.02 -0.10 -0.04 1.22 1.00 1ne9A1 ASP 67 H -0.00 0.10 0.12 -0.55 8.40 8.08 1ne9A1 ASP 67 HA 0.01 0.18 0.54 -0.75 4.63 4.60 1ne9A1 ASP 67 HB2 0.02 0.04 0.16 -0.04 2.71 2.89 1ne9A1 ASP 67 HB3 0.01 -0.01 0.10 -0.04 2.70 2.75 1ne9A1 LYS 68 H 0.03 -0.08 -0.45 -0.55 8.42 7.37 1ne9A1 LYS 68 HA 0.09 0.38 0.98 -0.75 4.32 5.02 1ne9A1 LYS 68 HB2 0.13 -0.11 -0.00 -0.04 1.87 1.84 1ne9A1 LYS 68 HB3 0.28 -0.02 -0.00 -0.04 1.79 2.00 1ne9A1 LYS 68 HG2 0.07 -0.14 -0.20 -0.04 1.46 1.16 1ne9A1 LYS 68 HG3 0.14 -0.10 -0.09 -0.04 1.46 1.36 1ne9A1 LYS 68 HD2 0.12 0.01 -0.42 -0.04 1.69 1.37 1ne9A1 LYS 68 HD3 0.08 0.21 -0.09 -0.04 1.68 1.84 1ne9A1 LYS 68 HE2 0.06 0.22 -0.02 -0.04 2.99 3.20 1ne9A1 LYS 68 HE3 0.05 -0.10 -0.10 -0.04 2.99 2.80 1ne9A1 LYS 69 H 0.14 0.74 0.45 -0.55 8.42 9.20 1ne9A1 LYS 69 HA 0.13 0.22 0.78 -0.75 4.32 4.70 1ne9A1 LYS 69 HB2 0.09 -0.07 -0.15 -0.04 1.87 1.70 1ne9A1 LYS 69 HB3 0.09 -0.02 -0.03 -0.04 1.79 1.79 1ne9A1 LYS 69 HG2 0.06 0.04 -0.07 -0.04 1.46 1.45 1ne9A1 LYS 69 HG3 0.05 -0.03 -0.09 -0.04 1.46 1.36 1ne9A1 LYS 69 HD2 0.01 -0.04 -0.28 -0.04 1.69 1.34 1ne9A1 LYS 69 HD3 0.01 0.02 -0.22 -0.04 1.68 1.46 1ne9A1 LYS 69 HE2 0.01 0.02 -0.09 -0.04 2.99 2.89 1ne9A1 LYS 69 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.88 1ne9A1 PHE 70 H 0.25 0.77 0.31 -0.55 8.34 9.12 1ne9A1 PHE 70 HA -0.02 0.03 0.84 -0.75 4.62 4.72 1ne9A1 PHE 70 HB2 0.29 0.02 -0.04 -0.04 3.15 3.39 1ne9A1 PHE 70 HB3 0.13 0.01 0.13 -0.04 3.06 3.29 1ne9A1 PHE 70 HD2 0.21 -0.03 -0.06 -0.04 7.28 7.35 1ne9A1 PHE 70 HE2 0.02 -0.03 -0.13 -0.04 7.38 7.21 1ne9A1 PHE 70 HZ -0.15 -0.05 -0.12 -0.04 7.32 6.96 1ne9A1 ALA 71 H -0.23 0.43 0.25 -0.55 8.40 8.31 1ne9A1 ALA 71 HA 0.03 0.23 0.90 -0.75 4.34 4.75 1ne9A1 ALA 71 HB3 -0.02 0.02 0.10 -0.04 1.41 1.48 1ne9A1 TYR 72 H 0.12 0.72 0.37 -0.55 8.29 8.95 1ne9A1 TYR 72 HA -0.17 0.24 1.05 -0.75 4.56 4.92 1ne9A1 TYR 72 HB2 -0.58 0.00 -0.22 -0.04 3.06 2.21 1ne9A1 TYR 72 HB3 -0.00 0.07 0.11 -0.04 2.98 3.12 1ne9A1 TYR 72 HD2 -0.05 0.08 -0.09 -0.04 7.15 7.05 1ne9A1 TYR 72 HE2 0.09 -0.01 -0.14 -0.04 6.85 6.75 1ne9A1 ALA 73 H -0.04 0.78 0.25 -0.55 8.40 8.84 1ne9A1 ALA 73 HA -0.17 0.40 0.96 -0.75 4.34 4.78 1ne9A1 ALA 73 HB3 -0.02 -0.04 -0.03 -0.04 1.41 1.28 1ne9A1 SER 74 H -0.59 0.29 -0.06 -0.55 8.46 7.55 1ne9A1 SER 74 HA -0.64 -0.06 0.36 -0.75 4.49 3.39 1ne9A1 SER 74 HB2 -0.41 0.03 0.04 -0.04 3.95 3.56 1ne9A1 SER 74 HB3 -0.28 0.11 0.08 -0.04 3.93 3.80 1ne9A1 LYS 75 H -0.08 0.08 0.19 -0.55 8.42 8.06 1ne9A1 LYS 75 HA -0.09 0.37 0.16 -0.75 4.32 4.01 1ne9A1 LYS 75 HB2 -0.19 0.04 -0.22 -0.04 1.87 1.46 1ne9A1 LYS 75 HB3 -0.21 -0.03 0.17 -0.04 1.79 1.67 1ne9A1 LYS 75 HG2 -0.14 0.17 0.04 -0.04 1.46 1.50 1ne9A1 LYS 75 HG3 -0.06 -0.09 -0.12 -0.04 1.46 1.15 1ne9A1 LYS 75 HD2 -0.32 -0.08 -0.08 -0.04 1.69 1.17 1ne9A1 LYS 75 HD3 -0.50 -0.00 -0.02 -0.04 1.68 1.11 1ne9A1 LYS 75 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1ne9A1 LYS 75 HE3 -0.88 -0.02 -0.06 -0.04 2.99 1.99 1ne9A1 GLY 76 H -0.08 0.35 -0.44 -0.55 8.43 7.72 1ne9A1 GLY 76 HA2 -0.07 0.25 0.59 -0.51 4.01 4.27 1ne9A1 GLY 76 HA3 -0.07 -0.05 0.15 -0.51 4.01 3.53 1ne9A1 PRO 77 HA -0.09 0.03 0.38 -0.51 4.44 4.26 1ne9A1 PRO 77 HB2 -0.13 0.10 -0.08 -0.04 2.28 2.13 1ne9A1 PRO 77 HB3 -0.26 -0.01 -0.03 -0.04 2.02 1.67 1ne9A1 PRO 77 HG2 -0.18 -0.03 -0.24 -0.04 2.03 1.54 1ne9A1 PRO 77 HG3 -0.37 0.01 -0.11 -0.04 2.03 1.53 1ne9A1 PRO 77 HD2 -0.08 0.09 0.32 -0.04 3.68 3.96 1ne9A1 PRO 77 HD3 -0.72 0.08 -0.01 -0.04 3.65 2.96 1ne9A1 VAL 78 H 0.00 0.72 0.28 -0.55 8.24 8.70 1ne9A1 VAL 78 HA 0.00 0.26 0.82 -0.75 4.13 4.46 1ne9A1 VAL 78 HB 0.17 -0.07 0.19 -0.04 2.12 2.36 1ne9A1 VAL 78 HG13 -0.07 0.01 -0.29 -0.04 0.97 0.58 1ne9A1 VAL 78 HG23 -0.00 0.04 -0.06 -0.04 0.95 0.88 1ne9A1 MET 79 H -0.20 0.55 0.20 -0.55 8.47 8.47 1ne9A1 MET 79 HA -0.09 0.10 0.33 -0.75 4.52 4.11 1ne9A1 MET 79 HB2 -0.12 -0.06 0.07 -0.04 2.15 2.00 1ne9A1 MET 79 HB3 -0.01 0.18 0.20 -0.04 2.03 2.35 1ne9A1 MET 79 HG2 -0.13 -0.07 -0.71 -0.04 2.63 1.68 1ne9A1 MET 79 HG3 -0.20 -0.05 -0.76 -0.04 2.56 1.50 1ne9A1 MET 79 HE3 -0.10 -0.03 -0.28 -0.04 2.10 1.65 1ne9A1 ASP 80 H -0.36 0.21 0.07 -0.55 8.40 7.77 1ne9A1 ASP 80 HA -0.78 0.16 0.69 -0.75 4.63 3.94 1ne9A1 ASP 80 HB2 -0.22 0.09 0.10 -0.04 2.71 2.65 1ne9A1 ASP 80 HB3 -0.18 -0.00 0.22 -0.04 2.70 2.70 1ne9A1 VAL 81 H -0.27 0.34 0.03 -0.55 8.24 7.79 1ne9A1 VAL 81 HA -0.10 0.09 0.18 -0.75 4.13 3.55 1ne9A1 VAL 81 HB 0.03 -0.02 -0.05 -0.04 2.12 2.04 1ne9A1 VAL 81 HG13 0.23 0.01 -0.07 -0.04 0.97 1.10 1ne9A1 VAL 81 HG23 -0.08 0.05 -0.10 -0.04 0.95 0.78 1ne9A1 THR 82 H -0.27 0.06 -0.44 -0.55 8.28 7.07 1ne9A1 THR 82 HA -0.47 0.14 0.43 -0.75 4.39 3.74 1ne9A1 THR 82 HB -0.39 -0.00 0.07 -0.04 4.32 3.95 1ne9A1 THR 82 HG23 -0.80 0.01 -0.03 -0.04 1.22 0.36 1ne9A1 ASP 83 H -0.13 0.49 -0.48 -0.55 8.40 7.74 1ne9A1 ASP 83 HA -0.05 0.07 0.56 -0.75 4.63 4.46 1ne9A1 ASP 83 HB2 -0.07 0.00 0.11 -0.04 2.71 2.71 1ne9A1 ASP 83 HB3 -0.08 0.18 0.22 -0.04 2.70 2.98 1ne9A1 VAL 84 H -0.04 0.49 -0.17 -0.55 8.24 7.97 1ne9A1 VAL 84 HA -0.05 0.13 0.26 -0.75 4.13 3.71 1ne9A1 VAL 84 HB -0.35 -0.02 0.01 -0.04 2.12 1.72 1ne9A1 VAL 84 HG13 -0.56 0.02 -0.09 -0.04 0.97 0.31 1ne9A1 VAL 84 HG23 0.05 0.10 -0.03 -0.04 0.95 1.03 1ne9A1 ASP 85 H 0.01 0.11 -0.18 -0.55 8.40 7.79 1ne9A1 ASP 85 HA 0.14 0.15 0.44 -0.75 4.63 4.60 1ne9A1 ASP 85 HB2 0.04 -0.04 0.04 -0.04 2.71 2.71 1ne9A1 ASP 85 HB3 0.06 0.05 -0.02 -0.04 2.70 2.75 1ne9A1 LEU 86 H -0.00 0.13 -0.29 -0.55 8.37 7.66 1ne9A1 LEU 86 HA -0.00 0.07 0.41 -0.75 4.35 4.07 1ne9A1 LEU 86 HB2 -0.02 -0.05 0.05 -0.04 1.64 1.58 1ne9A1 LEU 86 HB3 -0.04 0.20 0.08 -0.04 1.64 1.84 1ne9A1 LEU 86 HG -0.04 -0.00 -0.22 -0.04 1.64 1.33 1ne9A1 LEU 86 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1ne9A1 LEU 86 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.77 1ne9A1 LEU 87 H -0.02 0.44 -0.17 -0.55 8.37 8.07 1ne9A1 LEU 87 HA -0.08 -0.01 0.29 -0.75 4.35 3.80 1ne9A1 LEU 87 HB2 -0.06 0.04 -0.04 -0.04 1.64 1.54 1ne9A1 LEU 87 HB3 -0.02 0.10 0.10 -0.04 1.64 1.79 1ne9A1 LEU 87 HG -0.03 -0.02 -0.30 -0.04 1.64 1.24 1ne9A1 LEU 87 HD13 -0.34 -0.02 -0.08 -0.04 0.93 0.45 1ne9A1 LEU 87 HD23 -0.10 0.03 -0.07 -0.04 0.89 0.71 1ne9A1 ASP 88 H 0.08 0.65 -0.21 -0.55 8.40 8.38 1ne9A1 ASP 88 HA 0.22 0.03 0.31 -0.75 4.63 4.44 1ne9A1 ASP 88 HB2 0.12 0.13 0.15 -0.04 2.71 3.06 1ne9A1 ASP 88 HB3 0.11 -0.03 -0.02 -0.04 2.70 2.72 1ne9A1 ARG 89 H 0.03 0.37 -0.35 -0.55 8.46 7.95 1ne9A1 ARG 89 HA 0.01 0.03 0.42 -0.75 4.34 4.04 1ne9A1 ARG 89 HB2 -0.01 0.14 0.14 -0.04 1.90 2.13 1ne9A1 ARG 89 HB3 -0.01 -0.04 0.00 -0.04 1.80 1.71 1ne9A1 ARG 89 HG2 0.01 -0.03 0.02 -0.04 1.67 1.63 1ne9A1 ARG 89 HG3 0.02 0.19 0.08 -0.04 1.67 1.93 1ne9A1 ARG 89 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.12 1ne9A1 ARG 89 HD3 0.00 -0.05 -0.03 -0.04 3.22 3.11 1ne9A1 LEU 90 H -0.02 0.51 -0.16 -0.55 8.37 8.15 1ne9A1 LEU 90 HA -0.05 0.04 0.32 -0.75 4.35 3.91 1ne9A1 LEU 90 HB2 -0.06 -0.03 -0.06 -0.04 1.64 1.45 1ne9A1 LEU 90 HB3 -0.10 0.12 0.04 -0.04 1.64 1.66 1ne9A1 LEU 90 HG -0.11 -0.00 -0.40 -0.04 1.64 1.08 1ne9A1 LEU 90 HD13 -0.04 -0.00 -0.31 -0.04 0.93 0.54 1ne9A1 LEU 90 HD23 -0.12 -0.01 -0.33 -0.04 0.89 0.38 1ne9A1 VAL 91 H -0.01 0.77 -0.14 -0.55 8.24 8.31 1ne9A1 VAL 91 HA -0.03 -0.02 0.34 -0.75 4.13 3.67 1ne9A1 VAL 91 HB 0.15 0.13 0.06 -0.04 2.12 2.42 1ne9A1 VAL 91 HG13 0.19 -0.01 -0.15 -0.04 0.97 0.96 1ne9A1 VAL 91 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 1ne9A1 ASP 92 H 0.02 0.55 -0.29 -0.55 8.40 8.14 1ne9A1 ASP 92 HA 0.01 0.00 0.39 -0.75 4.63 4.28 1ne9A1 ASP 92 HB2 -0.00 0.16 0.15 -0.04 2.71 2.98 1ne9A1 ASP 92 HB3 -0.01 -0.07 -0.00 -0.04 2.70 2.58 1ne9A1 GLU 93 H -0.03 0.43 -0.32 -0.55 8.60 8.13 1ne9A1 GLU 93 HA -0.05 -0.00 0.42 -0.75 4.29 3.91 1ne9A1 GLU 93 HB2 -0.07 0.19 0.13 -0.04 2.09 2.30 1ne9A1 GLU 93 HB3 -0.10 -0.03 -0.01 -0.04 1.99 1.81 1ne9A1 GLU 93 HG2 -0.06 0.17 0.09 -0.04 2.34 2.50 1ne9A1 GLU 93 HG3 -0.11 0.11 0.06 -0.04 2.34 2.37 1ne9A1 ALA 94 H -0.03 0.45 -0.22 -0.55 8.40 8.06 1ne9A1 ALA 94 HA -0.01 0.01 0.34 -0.75 4.34 3.92 1ne9A1 ALA 94 HB3 -0.01 0.02 0.01 -0.04 1.41 1.40 1ne9A1 VAL 95 H 0.01 0.73 -0.12 -0.55 8.24 8.31 1ne9A1 VAL 95 HA 0.02 -0.03 0.31 -0.75 4.13 3.67 1ne9A1 VAL 95 HB 0.01 0.11 0.10 -0.04 2.12 2.30 1ne9A1 VAL 95 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 1ne9A1 VAL 95 HG23 0.03 0.07 -0.04 -0.04 0.95 0.97 1ne9A1 LYS 96 H -0.01 0.53 -0.27 -0.55 8.42 8.11 1ne9A1 LYS 96 HA -0.00 -0.01 0.40 -0.75 4.32 3.95 1ne9A1 LYS 96 HB2 -0.03 0.16 0.16 -0.04 1.87 2.12 1ne9A1 LYS 96 HB3 -0.02 -0.07 0.01 -0.04 1.79 1.67 1ne9A1 LYS 96 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.37 1ne9A1 LYS 96 HG3 -0.01 0.29 0.10 -0.04 1.46 1.79 1ne9A1 LYS 96 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.60 1ne9A1 LYS 96 HD3 -0.02 -0.05 -0.00 -0.04 1.68 1.56 1ne9A1 LYS 96 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.88 1ne9A1 LYS 96 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.87 1ne9A1 ALA 97 H -0.02 0.51 -0.20 -0.55 8.40 8.15 1ne9A1 ALA 97 HA -0.01 -0.00 0.36 -0.75 4.34 3.93 1ne9A1 ALA 97 HB3 -0.01 0.01 0.03 -0.04 1.41 1.39 1ne9A1 LEU 98 H 0.01 0.49 -0.26 -0.55 8.37 8.06 1ne9A1 LEU 98 HA 0.02 0.04 0.39 -0.75 4.35 4.05 1ne9A1 LEU 98 HB2 0.02 0.13 0.07 -0.04 1.64 1.81 1ne9A1 LEU 98 HB3 0.03 -0.22 -0.00 -0.04 1.64 1.41 1ne9A1 LEU 98 HG 0.02 0.25 -0.05 -0.04 1.64 1.81 1ne9A1 LEU 98 HD13 0.02 -0.04 -0.16 -0.04 0.93 0.72 1ne9A1 LEU 98 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.76 1ne9A1 ASP 99 H 0.01 0.41 -0.42 -0.55 8.40 7.85 1ne9A1 ASP 99 HA 0.01 0.04 0.32 -0.75 4.63 4.25 1ne9A1 ASP 99 HB2 0.01 0.14 -0.09 -0.04 2.71 2.73 1ne9A1 ASP 99 HB3 0.02 0.05 -0.09 -0.04 2.70 2.64 1ne9A1 GLY 100 H 0.02 0.13 -0.19 -0.55 8.43 7.84 1ne9A1 GLY 100 HA2 0.03 0.01 0.26 -0.51 4.01 3.80 1ne9A1 GLY 100 HA3 0.03 0.06 0.37 -0.51 4.01 3.96 1ne9A1 ARG 101 H 0.04 0.52 -0.40 -0.55 8.46 8.07 1ne9A1 ARG 101 HA 0.05 0.11 0.56 -0.75 4.34 4.31 1ne9A1 ARG 101 HB2 0.04 0.09 0.09 -0.04 1.90 2.08 1ne9A1 ARG 101 HB3 0.05 -0.11 0.05 -0.04 1.80 1.75 1ne9A1 ARG 101 HG2 0.03 -0.06 0.03 -0.04 1.67 1.62 1ne9A1 ARG 101 HG3 0.03 0.18 0.00 -0.04 1.67 1.84 1ne9A1 ARG 101 HD2 0.03 -0.09 -0.01 -0.04 3.22 3.12 1ne9A1 ARG 101 HD3 0.02 -0.06 -0.00 -0.04 3.22 3.14 1ne9A1 ALA 102 H 0.06 0.07 -0.18 -0.55 8.40 7.79 1ne9A1 ALA 102 HA 0.13 0.18 1.04 -0.75 4.34 4.94 1ne9A1 ALA 102 HB3 0.02 -0.00 -0.05 -0.04 1.41 1.34 1ne9A1 TYR 103 H 0.28 0.56 0.26 -0.55 8.29 8.84 1ne9A1 TYR 103 HA 0.09 0.10 0.66 -0.75 4.56 4.65 1ne9A1 TYR 103 HB2 0.14 -0.06 0.14 -0.04 3.06 3.23 1ne9A1 TYR 103 HB3 0.11 0.01 0.04 -0.04 2.98 3.09 1ne9A1 TYR 103 HD2 0.25 0.04 -0.20 -0.04 7.15 7.19 1ne9A1 TYR 103 HE2 0.22 0.03 -0.16 -0.04 6.85 6.91 1ne9A1 VAL 104 H -0.28 0.24 0.06 -0.55 8.24 7.71 1ne9A1 VAL 104 HA -0.07 0.20 0.65 -0.75 4.13 4.16 1ne9A1 VAL 104 HB -0.02 0.03 -0.26 -0.04 2.12 1.83 1ne9A1 VAL 104 HG13 -0.48 0.00 -0.17 -0.04 0.97 0.28 1ne9A1 VAL 104 HG23 0.08 0.02 -0.29 -0.04 0.95 0.71 1ne9A1 LEU 105 H 0.00 0.57 0.21 -0.55 8.37 8.60 1ne9A1 LEU 105 HA -0.03 0.22 0.85 -0.75 4.35 4.64 1ne9A1 LEU 105 HB2 0.05 0.00 -0.05 -0.04 1.64 1.60 1ne9A1 LEU 105 HB3 0.12 -0.00 0.15 -0.04 1.64 1.86 1ne9A1 LEU 105 HG 0.36 -0.01 -0.33 -0.04 1.64 1.61 1ne9A1 LEU 105 HD13 0.08 0.02 -0.20 -0.04 0.93 0.80 1ne9A1 LEU 105 HD23 0.08 -0.01 -0.13 -0.04 0.89 0.79 1ne9A1 ARG 106 H -0.02 0.73 0.27 -0.55 8.46 8.89 1ne9A1 ARG 106 HA -0.03 0.37 1.13 -0.75 4.34 5.06 1ne9A1 ARG 106 HB2 0.17 -0.02 -0.11 -0.04 1.90 1.91 1ne9A1 ARG 106 HB3 0.11 0.04 0.07 -0.04 1.80 1.98 1ne9A1 ARG 106 HG2 0.37 -0.08 -0.47 -0.04 1.67 1.44 1ne9A1 ARG 106 HG3 0.10 0.01 -0.18 -0.04 1.67 1.55 1ne9A1 ARG 106 HD2 0.34 0.00 -0.12 -0.04 3.22 3.41 1ne9A1 ARG 106 HD3 0.19 -0.07 -0.13 -0.04 3.22 3.17 1ne9A1 PHE 107 H -0.44 0.64 0.32 -0.55 8.34 8.31 1ne9A1 PHE 107 HA -0.00 0.12 0.73 -0.75 4.62 4.71 1ne9A1 PHE 107 HB2 -0.06 0.36 -0.19 -0.04 3.15 3.22 1ne9A1 PHE 107 HB3 -0.05 -0.06 -0.12 -0.04 3.06 2.79 1ne9A1 PHE 107 HD2 -0.04 0.02 -0.24 -0.04 7.28 6.98 1ne9A1 PHE 107 HE2 -0.10 -0.02 -0.10 -0.04 7.38 7.12 1ne9A1 PHE 107 HZ -0.50 -0.02 -0.14 -0.04 7.32 6.62 1ne9A1 ASP 108 H 0.11 0.10 0.11 -0.55 8.40 8.17 1ne9A1 ASP 108 HA 0.04 0.44 1.02 -0.75 4.63 5.37 1ne9A1 ASP 108 HB2 0.10 0.03 0.04 -0.04 2.71 2.84 1ne9A1 ASP 108 HB3 0.14 -0.03 -0.16 -0.04 2.70 2.61 1ne9A1 PRO 109 HA -0.09 0.10 0.27 -0.51 4.44 4.21 1ne9A1 PRO 109 HB2 -0.03 -0.08 -0.14 -0.04 2.28 1.99 1ne9A1 PRO 109 HB3 0.02 0.22 -0.24 -0.04 2.02 1.98 1ne9A1 PRO 109 HG2 0.09 -0.10 -0.00 -0.04 2.03 1.97 1ne9A1 PRO 109 HG3 0.17 -0.01 -0.03 -0.04 2.03 2.12 1ne9A1 PRO 109 HD2 0.05 0.20 0.12 -0.04 3.68 4.01 1ne9A1 PRO 109 HD3 0.27 0.20 -0.18 -0.04 3.65 3.90 1ne9A1 GLU 110 H -0.25 0.26 0.06 -0.55 8.60 8.12 1ne9A1 GLU 110 HA -1.28 0.12 0.57 -0.75 4.29 2.94 1ne9A1 GLU 110 HB2 -0.38 0.04 0.19 -0.04 2.09 1.90 1ne9A1 GLU 110 HB3 -0.86 -0.03 0.10 -0.04 1.99 1.16 1ne9A1 GLU 110 HG2 -0.60 0.05 -0.05 -0.04 2.34 1.69 1ne9A1 GLU 110 HG3 -0.38 0.05 0.07 -0.04 2.34 2.03 1ne9A1 VAL 111 H -0.15 0.53 -0.19 -0.55 8.24 7.88 1ne9A1 VAL 111 HA -0.04 0.14 0.81 -0.75 4.13 4.29 1ne9A1 VAL 111 HB -0.05 -0.02 -0.11 -0.04 2.12 1.90 1ne9A1 VAL 111 HG13 0.26 0.02 -0.12 -0.04 0.97 1.09 1ne9A1 VAL 111 HG23 -0.17 0.03 -0.08 -0.04 0.95 0.69 1ne9A1 ALA 112 H 0.07 0.10 0.08 -0.55 8.40 8.11 1ne9A1 ALA 112 HA 0.26 0.18 0.41 -0.75 4.34 4.44 1ne9A1 ALA 112 HB3 0.08 0.01 0.09 -0.04 1.41 1.55 1ne9A1 TYR 113 H 0.26 0.75 0.31 -0.55 8.29 9.06 1ne9A1 TYR 113 HA 0.15 0.02 0.45 -0.75 4.56 4.43 1ne9A1 TYR 113 HB2 0.07 0.26 -0.40 -0.04 3.06 2.95 1ne9A1 TYR 113 HB3 0.05 0.00 -0.05 -0.04 2.98 2.94 1ne9A1 TYR 113 HD2 0.03 0.08 -0.19 -0.04 7.15 7.04 1ne9A1 TYR 113 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.71 1ne9A1 SER 114 H -0.98 0.30 0.20 -0.55 8.46 7.44 1ne9A1 SER 114 HA -0.16 0.15 0.47 -0.75 4.49 4.19 1ne9A1 SER 114 HB2 -0.05 -0.03 0.14 -0.04 3.95 3.97 1ne9A1 SER 114 HB3 -0.05 0.27 -0.19 -0.04 3.93 3.92 1ne9A1 ASP 115 H -0.05 0.24 0.15 -0.55 8.40 8.20 1ne9A1 ASP 115 HA -0.05 0.12 0.49 -0.75 4.63 4.44 1ne9A1 ASP 115 HB2 0.03 -0.01 0.14 -0.04 2.71 2.83 1ne9A1 ASP 115 HB3 0.04 0.06 0.03 -0.04 2.70 2.79 1ne9A1 GLU 116 H -0.03 0.09 -0.10 -0.55 8.60 8.02 1ne9A1 GLU 116 HA 0.02 0.13 0.42 -0.75 4.29 4.10 1ne9A1 GLU 116 HB2 0.01 0.03 0.10 -0.04 2.09 2.19 1ne9A1 GLU 116 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 1ne9A1 GLU 116 HG2 0.05 0.01 -0.18 -0.04 2.34 2.17 1ne9A1 GLU 116 HG3 0.03 0.03 0.03 -0.04 2.34 2.39 1ne9A1 PHE 117 H 0.06 0.07 -0.21 -0.55 8.34 7.71 1ne9A1 PHE 117 HA -0.06 0.08 0.41 -0.75 4.62 4.29 1ne9A1 PHE 117 HB2 -0.10 -0.01 0.06 -0.04 3.15 3.05 1ne9A1 PHE 117 HB3 -0.18 0.04 0.08 -0.04 3.06 2.95 1ne9A1 PHE 117 HD2 -0.08 0.05 0.01 -0.04 7.28 7.22 1ne9A1 PHE 117 HE2 -0.07 0.05 -0.10 -0.04 7.38 7.22 1ne9A1 PHE 117 HZ -0.08 0.05 -0.30 -0.04 7.32 6.96 1ne9A1 ASN 118 H -0.17 0.48 -0.15 -0.55 8.53 8.15 1ne9A1 ASN 118 HA -0.26 0.06 0.36 -0.75 4.76 4.16 1ne9A1 ASN 118 HB2 -0.26 0.05 0.15 -0.04 2.88 2.78 1ne9A1 ASN 118 HB3 -0.04 0.05 0.14 -0.04 2.79 2.90 1ne9A1 ASN 118 HD21 0.09 0.00 -0.05 -0.04 7.03 7.03 1ne9A1 ASN 118 HD22 0.09 0.01 -0.06 -0.04 7.74 7.74 1ne9A1 THR 119 H -0.02 0.58 -0.18 -0.55 8.28 8.11 1ne9A1 THR 119 HA 0.02 0.03 0.43 -0.75 4.39 4.12 1ne9A1 THR 119 HB 0.03 0.06 0.17 -0.04 4.32 4.54 1ne9A1 THR 119 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.14 1ne9A1 THR 120 H 0.05 0.58 -0.08 -0.55 8.28 8.28 1ne9A1 THR 120 HA 0.14 0.00 0.40 -0.75 4.39 4.18 1ne9A1 THR 120 HB 0.16 0.09 0.18 -0.04 4.32 4.70 1ne9A1 THR 120 HG23 0.08 -0.02 -0.06 -0.04 1.22 1.19 1ne9A1 LEU 121 H -0.09 0.60 -0.18 -0.55 8.37 8.15 1ne9A1 LEU 121 HA 0.07 -0.01 0.33 -0.75 4.35 3.99 1ne9A1 LEU 121 HB2 -0.21 0.15 0.11 -0.04 1.64 1.65 1ne9A1 LEU 121 HB3 -0.12 -0.05 -0.10 -0.04 1.64 1.33 1ne9A1 LEU 121 HG -0.70 0.07 0.03 -0.04 1.64 1.00 1ne9A1 LEU 121 HD13 -0.94 -0.03 -0.14 -0.04 0.93 -0.21 1ne9A1 LEU 121 HD23 -0.32 -0.01 -0.06 -0.04 0.89 0.46 1ne9A1 GLN 122 H 0.02 0.47 -0.13 -0.55 8.47 8.28 1ne9A1 GLN 122 HA 0.07 0.35 0.50 -0.75 4.36 4.52 1ne9A1 GLN 122 HB2 0.03 0.03 0.18 -0.04 2.15 2.35 1ne9A1 GLN 122 HB3 0.03 -0.05 0.07 -0.04 2.02 2.03 1ne9A1 GLN 122 HG2 0.03 0.02 0.10 -0.04 2.40 2.50 1ne9A1 GLN 122 HG3 0.00 0.21 0.12 -0.04 2.39 2.68 1ne9A1 GLN 122 HE21 0.04 -0.04 0.00 -0.04 6.97 6.92 1ne9A1 GLN 122 HE22 0.03 -0.04 0.06 -0.04 7.69 7.70 1ne9A1 ASP 123 H 0.10 0.65 -0.12 -0.55 8.40 8.48 1ne9A1 ASP 123 HA 0.02 -0.01 0.41 -0.75 4.63 4.30 1ne9A1 ASP 123 HB2 0.16 0.12 0.19 -0.04 2.71 3.14 1ne9A1 ASP 123 HB3 0.02 -0.08 0.03 -0.04 2.70 2.64 1ne9A1 HIS 124 H 0.29 0.39 -0.43 -0.55 8.41 8.12 1ne9A1 HIS 124 HA 0.00 0.06 0.65 -0.75 4.63 4.59 1ne9A1 HIS 124 HB2 0.26 0.12 0.12 -0.04 3.26 3.72 1ne9A1 HIS 124 HB3 0.12 -0.07 0.14 -0.04 3.20 3.34 1ne9A1 HIS 124 HD2 0.08 0.29 0.01 -0.04 6.97 7.31 1ne9A1 HIS 124 HE1 0.06 -0.10 -0.13 -0.04 7.75 7.53 1ne9A1 GLY 125 H 0.02 0.56 -0.51 -0.55 8.43 7.96 1ne9A1 GLY 125 HA2 -0.07 0.01 0.31 -0.51 4.01 3.75 1ne9A1 GLY 125 HA3 -0.16 0.06 0.61 -0.51 4.01 4.00 1ne9A1 TYR 126 H 0.07 0.36 -0.12 -0.55 8.29 8.04 1ne9A1 TYR 126 HA -0.04 0.15 0.65 -0.75 4.56 4.56 1ne9A1 TYR 126 HB2 -0.06 -0.07 -0.21 -0.04 3.06 2.68 1ne9A1 TYR 126 HB3 -0.10 -0.03 -0.14 -0.04 2.98 2.67 1ne9A1 TYR 126 HD2 0.03 0.11 -0.19 -0.04 7.15 7.05 1ne9A1 TYR 126 HE2 0.16 -0.04 -0.10 -0.04 6.85 6.83 1ne9A1 VAL 127 H 0.03 0.63 0.33 -0.55 8.24 8.69 1ne9A1 VAL 127 HA 0.03 0.12 0.81 -0.75 4.13 4.34 1ne9A1 VAL 127 HB -0.02 -0.05 0.14 -0.04 2.12 2.15 1ne9A1 VAL 127 HG13 0.16 0.00 -0.17 -0.04 0.97 0.92 1ne9A1 VAL 127 HG23 -0.07 0.02 -0.03 -0.04 0.95 0.83 1ne9A1 THR 128 H 0.03 0.16 0.12 -0.55 8.28 8.03 1ne9A1 THR 128 HA -0.03 0.39 1.10 -0.75 4.39 5.09 1ne9A1 THR 128 HB -0.02 0.06 -0.04 -0.04 4.32 4.28 1ne9A1 THR 128 HG23 -0.11 0.01 -0.17 -0.04 1.22 0.90 1ne9A1 ARG 129 H 0.01 0.69 0.25 -0.55 8.46 8.86 1ne9A1 ARG 129 HA 0.04 0.10 0.89 -0.75 4.34 4.61 1ne9A1 ARG 129 HB2 0.05 -0.14 0.21 -0.04 1.90 1.98 1ne9A1 ARG 129 HB3 0.04 0.08 -0.00 -0.04 1.80 1.88 1ne9A1 ARG 129 HG2 0.09 0.06 -0.39 -0.04 1.67 1.38 1ne9A1 ARG 129 HG3 0.08 0.06 -0.26 -0.04 1.67 1.51 1ne9A1 ARG 129 HD2 0.16 -0.02 -0.18 -0.04 3.22 3.13 1ne9A1 ARG 129 HD3 0.09 -0.05 -0.10 -0.04 3.22 3.11 1ne9A1 ASN 130 H 0.02 -0.01 -0.06 -0.55 8.53 7.94 1ne9A1 ASN 130 HA 0.01 0.20 0.65 -0.75 4.76 4.86 1ne9A1 ASN 130 HB2 -0.12 -0.05 0.12 -0.04 2.88 2.79 1ne9A1 ASN 130 HB3 0.08 0.34 -0.03 -0.04 2.79 3.13 1ne9A1 ASN 130 HD21 0.18 -0.09 -0.08 -0.04 7.03 7.00 1ne9A1 ASN 130 HD22 0.15 0.75 0.01 -0.04 7.74 8.61 1ne9A1 ARG 131 H -0.17 0.16 0.12 -0.55 8.46 8.02 1ne9A1 ARG 131 HA -0.10 0.18 0.43 -0.75 4.34 4.08 1ne9A1 ARG 131 HB2 -0.16 -0.03 0.07 -0.04 1.90 1.73 1ne9A1 ARG 131 HB3 -0.12 0.04 0.10 -0.04 1.80 1.77 1ne9A1 ARG 131 HG2 -0.26 0.05 0.01 -0.04 1.67 1.44 1ne9A1 ARG 131 HG3 -0.56 -0.03 0.04 -0.04 1.67 1.08 1ne9A1 ARG 131 HD2 -0.62 -0.04 -0.02 -0.04 3.22 2.49 1ne9A1 ARG 131 HD3 -0.21 0.02 -0.00 -0.04 3.22 2.98 1ne9A1 ASN 132 H -0.02 -0.12 -0.40 -0.55 8.53 7.44 1ne9A1 ASN 132 HA -0.01 0.16 0.61 -0.75 4.76 4.76 1ne9A1 ASN 132 HB2 0.01 0.03 0.11 -0.04 2.88 2.98 1ne9A1 ASN 132 HB3 0.01 -0.04 0.03 -0.04 2.79 2.75 1ne9A1 ASN 132 HD21 0.04 0.32 0.10 -0.04 7.03 7.44 1ne9A1 ASN 132 HD22 0.02 -0.04 -0.02 -0.04 7.74 7.67 1ne9A1 VAL 133 H -0.01 0.35 -0.29 -0.55 8.24 7.74 1ne9A1 VAL 133 HA -0.01 0.18 0.97 -0.75 4.13 4.51 1ne9A1 VAL 133 HB 0.01 0.19 0.06 -0.04 2.12 2.34 1ne9A1 VAL 133 HG13 0.01 -0.07 -0.17 -0.04 0.97 0.69 1ne9A1 VAL 133 HG23 0.02 0.04 -0.15 -0.04 0.95 0.81 1ne9A1 ALA 134 H 0.02 0.54 0.04 -0.55 8.40 8.46 1ne9A1 ALA 134 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 1ne9A1 ALA 134 HB3 0.05 -0.02 0.03 -0.04 1.41 1.43 1ne9A1 ASP 135 H 0.00 0.06 0.19 -0.55 8.40 8.11 1ne9A1 ASP 135 HA 0.00 0.14 0.54 -0.75 4.63 4.56 1ne9A1 ASP 135 HB2 -0.00 -0.07 0.15 -0.04 2.71 2.75 1ne9A1 ASP 135 HB3 -0.00 0.03 0.07 -0.04 2.70 2.75 1ne9A1 ALA 136 H 0.01 0.12 0.01 -0.55 8.40 8.00 1ne9A1 ALA 136 HA 0.02 0.26 0.73 -0.75 4.34 4.60 1ne9A1 ALA 136 HB3 0.01 -0.00 -0.02 -0.04 1.41 1.35 1ne9A1 GLY 137 H 0.00 0.22 0.13 -0.55 8.43 8.24 1ne9A1 GLY 137 HA2 -0.03 0.06 0.33 -0.51 4.01 3.87 1ne9A1 GLY 137 HA3 -0.03 0.18 0.93 -0.51 4.01 4.58 1ne9A1 MET 138 H -0.14 0.15 0.15 -0.55 8.47 8.08 1ne9A1 MET 138 HA -0.07 0.17 0.46 -0.75 4.52 4.33 1ne9A1 MET 138 HB2 -0.19 0.09 0.11 -0.04 2.15 2.12 1ne9A1 MET 138 HB3 -0.11 0.00 0.11 -0.04 2.03 1.98 1ne9A1 MET 138 HG2 -0.20 0.03 0.04 -0.04 2.63 2.45 1ne9A1 MET 138 HG3 -0.18 -0.09 0.13 -0.04 2.56 2.38 1ne9A1 MET 138 HE3 -0.18 -0.05 0.06 -0.04 2.10 1.89 1ne9A1 HIS 139 H -0.04 -0.08 -0.48 -0.55 8.41 7.26 1ne9A1 HIS 139 HA -0.03 0.22 0.81 -0.75 4.63 4.87 1ne9A1 HIS 139 HB2 -0.02 -0.08 -0.01 -0.04 3.26 3.11 1ne9A1 HIS 139 HB3 -0.02 0.15 0.07 -0.04 3.20 3.36 1ne9A1 HIS 139 HD2 -0.05 0.13 -0.03 -0.04 6.97 6.98 1ne9A1 HIS 139 HE1 -0.03 -0.02 -0.06 -0.04 7.75 7.60 1ne9A1 ALA 140 H 0.04 0.01 -0.51 -0.55 8.40 7.39 1ne9A1 ALA 140 HA 0.04 0.20 0.23 -0.75 4.34 4.06 1ne9A1 ALA 140 HB3 0.03 -0.01 -0.33 -0.04 1.41 1.06 1ne9A1 THR 141 H 0.04 0.11 0.04 -0.55 8.28 7.92 1ne9A1 THR 141 HA 0.05 0.03 0.35 -0.75 4.39 4.07 1ne9A1 THR 141 HB 0.08 -0.11 0.02 -0.04 4.32 4.27 1ne9A1 THR 141 HG23 0.05 -0.01 0.05 -0.04 1.22 1.27 1ne9A1 ILE 142 H 0.05 0.05 0.08 -0.55 8.25 7.88 1ne9A1 ILE 142 HA 0.04 0.11 0.31 -0.75 4.18 3.89 1ne9A1 ILE 142 HB 0.03 -0.11 0.06 -0.04 1.89 1.83 1ne9A1 ILE 142 HG12 -0.06 0.05 -0.01 -0.04 1.49 1.43 1ne9A1 ILE 142 HG13 -0.03 0.02 0.04 -0.04 1.21 1.20 1ne9A1 ILE 142 HG23 0.05 -0.00 -0.14 -0.04 0.93 0.79 1ne9A1 ILE 142 HD13 -0.35 -0.01 -0.06 -0.04 0.88 0.41 1ne9A1 GLN 143 H 0.13 -0.01 -0.17 -0.55 8.47 7.88 1ne9A1 GLN 143 HA 0.14 0.20 0.73 -0.75 4.36 4.67 1ne9A1 GLN 143 HB2 0.15 -0.05 -0.07 -0.04 2.15 2.14 1ne9A1 GLN 143 HB3 0.14 0.10 -0.05 -0.04 2.02 2.17 1ne9A1 GLN 143 HG2 0.27 -0.11 -0.11 -0.04 2.40 2.41 1ne9A1 GLN 143 HG3 0.18 -0.02 -0.04 -0.04 2.39 2.47 1ne9A1 GLN 143 HE21 0.27 0.02 -0.09 -0.04 6.97 7.14 1ne9A1 GLN 143 HE22 0.37 -0.07 -0.12 -0.04 7.69 7.83 1ne9A1 PRO 144 HA 0.05 0.08 0.50 -0.51 4.44 4.57 1ne9A1 PRO 144 HB2 0.04 0.08 0.10 -0.04 2.28 2.47 1ne9A1 PRO 144 HB3 0.05 0.07 0.10 -0.04 2.02 2.20 1ne9A1 PRO 144 HG2 0.08 0.00 0.09 -0.04 2.03 2.16 1ne9A1 PRO 144 HG3 0.09 -0.02 0.12 -0.04 2.03 2.17 1ne9A1 PRO 144 HD2 0.14 0.04 0.21 -0.04 3.68 4.02 1ne9A1 PRO 144 HD3 0.10 0.21 0.15 -0.04 3.65 4.07 1ne9A1 ARG 145 H 0.02 0.16 0.20 -0.55 8.46 8.29 1ne9A1 ARG 145 HA 0.08 0.12 0.56 -0.75 4.34 4.35 1ne9A1 ARG 145 HB2 -0.01 0.00 0.09 -0.04 1.90 1.95 1ne9A1 ARG 145 HB3 0.03 -0.01 0.08 -0.04 1.80 1.86 1ne9A1 ARG 145 HG2 0.10 -0.05 -0.04 -0.04 1.67 1.65 1ne9A1 ARG 145 HG3 0.05 0.07 0.06 -0.04 1.67 1.81 1ne9A1 ARG 145 HD2 0.07 0.15 -0.13 -0.04 3.22 3.27 1ne9A1 ARG 145 HD3 0.05 0.08 0.13 -0.04 3.22 3.44 1ne9A1 LEU 146 H -0.03 0.09 -0.03 -0.55 8.37 7.85 1ne9A1 LEU 146 HA -0.15 0.35 0.79 -0.75 4.35 4.59 1ne9A1 LEU 146 HB2 -0.02 0.07 0.06 -0.04 1.64 1.70 1ne9A1 LEU 146 HB3 -0.03 -0.02 -0.14 -0.04 1.64 1.41 1ne9A1 LEU 146 HG -0.05 -0.04 -0.05 -0.04 1.64 1.46 1ne9A1 LEU 146 HD13 -0.05 0.01 -0.13 -0.04 0.93 0.72 1ne9A1 LEU 146 HD23 -0.07 0.02 -0.14 -0.04 0.89 0.67 1ne9A1 ASN 147 H -0.23 0.71 0.23 -0.55 8.53 8.70 1ne9A1 ASN 147 HA -0.02 0.27 0.74 -0.75 4.76 4.98 1ne9A1 ASN 147 HB2 -0.31 -0.04 -0.11 -0.04 2.88 2.38 1ne9A1 ASN 147 HB3 -0.07 -0.06 -0.23 -0.04 2.79 2.39 1ne9A1 ASN 147 HD21 0.00 0.48 -0.36 -0.04 7.03 7.11 1ne9A1 ASN 147 HD22 -0.52 0.10 -0.62 -0.04 7.74 6.66 1ne9A1 MET 148 H 0.04 0.78 0.11 -0.55 8.47 8.85 1ne9A1 MET 148 HA 0.05 0.09 0.65 -0.75 4.52 4.56 1ne9A1 MET 148 HB2 0.10 -0.00 0.10 -0.04 2.15 2.31 1ne9A1 MET 148 HB3 0.09 0.08 -0.06 -0.04 2.03 2.11 1ne9A1 MET 148 HG2 0.12 -0.02 -0.20 -0.04 2.63 2.49 1ne9A1 MET 148 HG3 0.14 -0.01 -0.15 -0.04 2.56 2.50 1ne9A1 MET 148 HE3 0.10 0.07 -0.22 -0.04 2.10 2.01 1ne9A1 VAL 149 H 0.02 0.26 0.16 -0.55 8.24 8.13 1ne9A1 VAL 149 HA -0.01 0.19 1.12 -0.75 4.13 4.67 1ne9A1 VAL 149 HB 0.02 0.00 0.06 -0.04 2.12 2.16 1ne9A1 VAL 149 HG13 0.00 -0.00 -0.28 -0.04 0.97 0.65 1ne9A1 VAL 149 HG23 -0.01 -0.01 -0.25 -0.04 0.95 0.64 1ne9A1 LEU 150 H 0.06 0.80 0.36 -0.55 8.37 9.05 1ne9A1 LEU 150 HA 0.09 0.08 0.78 -0.75 4.35 4.54 1ne9A1 LEU 150 HB2 0.19 0.10 0.07 -0.04 1.64 1.96 1ne9A1 LEU 150 HB3 0.23 -0.00 0.30 -0.04 1.64 2.12 1ne9A1 LEU 150 HG 0.06 -0.07 -0.27 -0.04 1.64 1.32 1ne9A1 LEU 150 HD13 -0.02 0.05 0.04 -0.04 0.93 0.95 1ne9A1 LEU 150 HD23 0.10 0.01 -0.01 -0.04 0.89 0.95 1ne9A1 ASP 151 H 0.08 0.20 0.16 -0.55 8.40 8.29 1ne9A1 ASP 151 HA 0.04 0.18 0.80 -0.75 4.63 4.90 1ne9A1 ASP 151 HB2 0.03 0.04 0.09 -0.04 2.71 2.83 1ne9A1 ASP 151 HB3 0.05 -0.01 0.25 -0.04 2.70 2.96 1ne9A1 LEU 152 H 0.05 0.58 0.33 -0.55 8.37 8.78 1ne9A1 LEU 152 HA 0.14 0.02 0.39 -0.75 4.35 4.15 1ne9A1 LEU 152 HB2 0.02 0.29 0.02 -0.04 1.64 1.93 1ne9A1 LEU 152 HB3 0.02 0.00 0.01 -0.04 1.64 1.63 1ne9A1 LEU 152 HG 0.05 -0.02 -0.08 -0.04 1.64 1.55 1ne9A1 LEU 152 HD13 -0.01 0.02 -0.28 -0.04 0.93 0.62 1ne9A1 LEU 152 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 1ne9A1 THR 153 H 0.03 0.15 -0.22 -0.55 8.28 7.69 1ne9A1 THR 153 HA 0.01 0.16 0.35 -0.75 4.39 4.15 1ne9A1 THR 153 HB -0.03 -0.00 0.10 -0.04 4.32 4.35 1ne9A1 THR 153 HG23 -0.02 0.04 0.06 -0.04 1.22 1.26 1ne9A1 LYS 154 H 0.05 0.36 -0.50 -0.55 8.42 7.77 1ne9A1 LYS 154 HA -0.17 0.05 0.54 -0.75 4.32 3.99 1ne9A1 LYS 154 HB2 -0.14 0.16 0.09 -0.04 1.87 1.94 1ne9A1 LYS 154 HB3 -0.46 -0.05 0.13 -0.04 1.79 1.37 1ne9A1 LYS 154 HG2 -0.10 -0.03 0.03 -0.04 1.46 1.31 1ne9A1 LYS 154 HG3 -0.03 -0.04 0.04 -0.04 1.46 1.39 1ne9A1 LYS 154 HD2 0.03 0.03 0.11 -0.04 1.69 1.81 1ne9A1 LYS 154 HD3 -0.09 -0.02 0.06 -0.04 1.68 1.59 1ne9A1 LYS 154 HE2 -0.03 -0.02 0.03 -0.04 2.99 2.94 1ne9A1 LYS 154 HE3 0.00 -0.02 0.06 -0.04 2.99 2.99 1ne9A1 PHE 155 H 0.13 0.48 -0.52 -0.55 8.34 7.89 1ne9A1 PHE 155 HA -0.05 0.14 0.84 -0.75 4.62 4.80 1ne9A1 PHE 155 HB2 -0.07 0.09 0.16 -0.04 3.15 3.28 1ne9A1 PHE 155 HB3 -0.07 -0.10 0.09 -0.04 3.06 2.94 1ne9A1 PHE 155 HD2 -0.08 0.01 -0.03 -0.04 7.28 7.15 1ne9A1 PHE 155 HE2 -0.09 -0.04 -0.01 -0.04 7.38 7.20 1ne9A1 PHE 155 HZ -0.11 -0.03 0.02 -0.04 7.32 7.16 1ne9A1 PRO 156 HA 0.01 0.14 0.41 -0.51 4.44 4.50 1ne9A1 PRO 156 HB2 -0.01 -0.00 -0.01 -0.04 2.28 2.21 1ne9A1 PRO 156 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 1ne9A1 PRO 156 HG2 -0.02 -0.07 0.04 -0.04 2.03 1.94 1ne9A1 PRO 156 HG3 -0.04 0.02 0.03 -0.04 2.03 2.00 1ne9A1 PRO 156 HD2 -0.09 0.18 -0.08 -0.04 3.68 3.65 1ne9A1 PRO 156 HD3 -0.06 0.32 -0.17 -0.04 3.65 3.70 1ne9A1 ASP 157 H 0.03 0.05 -0.30 -0.55 8.40 7.64 1ne9A1 ASP 157 HA 0.01 0.24 0.74 -0.75 4.63 4.86 1ne9A1 ASP 157 HB2 0.02 -0.02 0.01 -0.04 2.71 2.68 1ne9A1 ASP 157 HB3 0.01 -0.03 0.08 -0.04 2.70 2.72 1ne9A1 ALA 158 H 0.07 0.42 -0.34 -0.55 8.40 8.00 1ne9A1 ALA 158 HA 0.00 -0.11 0.38 -0.75 4.34 3.86 1ne9A1 ALA 158 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.37 1ne9A1 LYS 159 H -0.02 -0.07 0.25 -0.55 8.42 8.03 1ne9A1 LYS 159 HA -0.01 0.28 0.86 -0.75 4.32 4.69 1ne9A1 LYS 159 HB2 -0.01 -0.11 0.12 -0.04 1.87 1.83 1ne9A1 LYS 159 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.75 1ne9A1 LYS 159 HG2 -0.00 0.25 -0.05 -0.04 1.46 1.62 1ne9A1 LYS 159 HG3 -0.00 -0.08 0.02 -0.04 1.46 1.35 1ne9A1 LYS 159 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.58 1ne9A1 LYS 159 HD3 -0.00 -0.07 0.01 -0.04 1.68 1.58 1ne9A1 LYS 159 HE2 0.00 -0.04 0.04 -0.04 2.99 2.95 1ne9A1 LYS 159 HE3 -0.00 0.20 -0.50 -0.04 2.99 2.65 1ne9A1 THR 160 H -0.03 0.01 0.19 -0.55 8.28 7.89 1ne9A1 THR 160 HA -0.03 0.31 0.86 -0.75 4.39 4.79 1ne9A1 THR 160 HB -0.04 -0.03 0.13 -0.04 4.32 4.33 1ne9A1 THR 160 HG23 -0.03 0.04 -0.17 -0.04 1.22 1.02 1ne9A1 THR 161 H -0.03 0.22 0.11 -0.55 8.28 8.02 1ne9A1 THR 161 HA -0.05 0.14 0.27 -0.75 4.39 3.99 1ne9A1 THR 161 HB 0.02 -0.06 0.10 -0.04 4.32 4.34 1ne9A1 THR 161 HG23 0.18 0.00 -0.09 -0.04 1.22 1.27 1ne9A1 LEU 162 H -0.01 0.06 -0.23 -0.55 8.37 7.64 1ne9A1 LEU 162 HA 0.11 0.09 0.34 -0.75 4.35 4.13 1ne9A1 LEU 162 HB2 -0.02 -0.03 0.00 -0.04 1.64 1.56 1ne9A1 LEU 162 HB3 0.00 0.04 0.00 -0.04 1.64 1.64 1ne9A1 LEU 162 HG -0.02 -0.05 0.01 -0.04 1.64 1.54 1ne9A1 LEU 162 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.85 1ne9A1 LEU 162 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1ne9A1 ASP 163 H -0.07 0.32 -0.34 -0.55 8.40 7.77 1ne9A1 ASP 163 HA -0.06 0.06 0.37 -0.75 4.63 4.25 1ne9A1 ASP 163 HB2 -0.09 0.14 0.10 -0.04 2.71 2.82 1ne9A1 ASP 163 HB3 -0.03 0.03 0.12 -0.04 2.70 2.78 1ne9A1 LEU 164 H -0.33 0.41 -0.48 -0.55 8.37 7.42 1ne9A1 LEU 164 HA -1.32 0.13 0.70 -0.75 4.35 3.10 1ne9A1 LEU 164 HB2 -1.32 0.07 -0.01 -0.04 1.64 0.34 1ne9A1 LEU 164 HB3 -1.28 -0.05 0.10 -0.04 1.64 0.36 1ne9A1 LEU 164 HG -0.40 -0.00 -0.05 -0.04 1.64 1.14 1ne9A1 LEU 164 HD13 -0.27 -0.01 -0.05 -0.04 0.93 0.56 1ne9A1 LEU 164 HD23 -0.61 0.00 -0.09 -0.04 0.89 0.16 1ne9A1 TYR 165 H -0.17 0.41 -0.13 -0.55 8.29 7.84 1ne9A1 TYR 165 HA -0.12 0.27 1.15 -0.75 4.56 5.11 1ne9A1 TYR 165 HB2 -0.13 -0.03 -0.01 -0.04 3.06 2.85 1ne9A1 TYR 165 HB3 -0.15 -0.04 0.05 -0.04 2.98 2.80 1ne9A1 TYR 165 HD2 -0.14 -0.02 -0.06 -0.04 7.15 6.89 1ne9A1 TYR 165 HE2 -0.06 0.01 -0.07 -0.04 6.85 6.68 1ne9A1 PRO 166 HA 0.02 0.14 0.53 -0.51 4.44 4.62 1ne9A1 PRO 166 HB2 -0.00 -0.10 0.10 -0.04 2.28 2.24 1ne9A1 PRO 166 HB3 0.02 0.12 0.13 -0.04 2.02 2.25 1ne9A1 PRO 166 HG2 -0.03 -0.24 0.07 -0.04 2.03 1.79 1ne9A1 PRO 166 HG3 -0.01 0.13 0.08 -0.04 2.03 2.20 1ne9A1 PRO 166 HD2 0.17 0.15 0.24 -0.04 3.68 4.19 1ne9A1 PRO 166 HD3 0.07 0.23 0.20 -0.04 3.65 4.11 1ne9A1 SER 167 H -0.00 0.19 0.18 -0.55 8.46 8.28 1ne9A1 SER 167 HA -0.01 0.11 0.37 -0.75 4.49 4.21 1ne9A1 SER 167 HB2 -0.01 -0.02 0.14 -0.04 3.95 4.02 1ne9A1 SER 167 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 1ne9A1 LYS 168 H -0.03 0.10 -0.17 -0.55 8.42 7.77 1ne9A1 LYS 168 HA -0.04 0.07 0.36 -0.75 4.32 3.95 1ne9A1 LYS 168 HB2 -0.03 -0.00 0.09 -0.04 1.87 1.88 1ne9A1 LYS 168 HB3 -0.06 0.01 0.03 -0.04 1.79 1.74 1ne9A1 LYS 168 HG2 -0.08 0.03 -0.18 -0.04 1.46 1.20 1ne9A1 LYS 168 HG3 -0.04 -0.01 0.03 -0.04 1.46 1.40 1ne9A1 LYS 168 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 1ne9A1 LYS 168 HD3 -0.05 0.03 -0.04 -0.04 1.68 1.59 1ne9A1 LYS 168 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.88 1ne9A1 LYS 168 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.90 1ne9A1 THR 169 H -0.09 0.22 -0.32 -0.55 8.28 7.55 1ne9A1 THR 169 HA -0.27 0.07 0.56 -0.75 4.39 3.99 1ne9A1 THR 169 HB -0.13 0.09 0.07 -0.04 4.32 4.31 1ne9A1 THR 169 HG23 -0.84 0.02 -0.04 -0.04 1.22 0.32 1ne9A1 LYS 170 H -0.05 0.47 -0.10 -0.55 8.42 8.18 1ne9A1 LYS 170 HA -0.04 0.01 0.35 -0.75 4.32 3.89 1ne9A1 LYS 170 HB2 -0.02 0.08 0.11 -0.04 1.87 2.00 1ne9A1 LYS 170 HB3 -0.01 -0.06 0.00 -0.04 1.79 1.68 1ne9A1 LYS 170 HG2 0.03 0.03 0.03 -0.04 1.46 1.51 1ne9A1 LYS 170 HG3 0.01 0.19 -0.29 -0.04 1.46 1.33 1ne9A1 LYS 170 HD2 -0.00 -0.09 -0.03 -0.04 1.69 1.53 1ne9A1 LYS 170 HD3 -0.00 -0.07 -0.05 -0.04 1.68 1.52 1ne9A1 LYS 170 HE2 0.01 -0.07 -0.15 -0.04 2.99 2.74 1ne9A1 LYS 170 HE3 0.00 -0.10 -0.04 -0.04 2.99 2.81 1ne9A1 SER 171 H -0.06 0.50 -0.31 -0.55 8.46 8.04 1ne9A1 SER 171 HA -0.02 0.00 0.36 -0.75 4.49 4.08 1ne9A1 SER 171 HB2 -0.06 0.21 0.11 -0.04 3.95 4.18 1ne9A1 SER 171 HB3 -0.04 -0.04 -0.02 -0.04 3.93 3.79 1ne9A1 LYS 172 H -0.12 0.31 -0.19 -0.55 8.42 7.86 1ne9A1 LYS 172 HA -0.08 -0.00 0.43 -0.75 4.32 3.91 1ne9A1 LYS 172 HB2 -0.34 0.14 0.16 -0.04 1.87 1.79 1ne9A1 LYS 172 HB3 -0.19 -0.05 0.03 -0.04 1.79 1.54 1ne9A1 LYS 172 HG2 -0.08 -0.07 0.05 -0.04 1.46 1.32 1ne9A1 LYS 172 HG3 -0.14 0.25 0.16 -0.04 1.46 1.70 1ne9A1 LYS 172 HD2 -0.30 0.02 0.01 -0.04 1.69 1.38 1ne9A1 LYS 172 HD3 -0.16 -0.03 0.01 -0.04 1.68 1.46 1ne9A1 LYS 172 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1ne9A1 LYS 172 HE3 -0.10 0.00 -0.06 -0.04 2.99 2.79 1ne9A1 ILE 173 H -0.12 0.54 -0.19 -0.55 8.25 7.92 1ne9A1 ILE 173 HA 0.13 0.03 0.42 -0.75 4.18 4.00 1ne9A1 ILE 173 HB -0.01 0.07 0.09 -0.04 1.89 1.99 1ne9A1 ILE 173 HG12 -0.09 -0.03 -0.05 -0.04 1.49 1.28 1ne9A1 ILE 173 HG13 -0.39 0.12 -0.01 -0.04 1.21 0.89 1ne9A1 ILE 173 HG23 0.21 -0.02 -0.12 -0.04 0.93 0.95 1ne9A1 ILE 173 HD13 -0.33 -0.02 -0.15 -0.04 0.88 0.34 1ne9A1 LYS 174 H 0.05 0.55 -0.12 -0.55 8.42 8.34 1ne9A1 LYS 174 HA 0.24 -0.00 0.44 -0.75 4.32 4.24 1ne9A1 LYS 174 HB2 0.04 0.11 0.13 -0.04 1.87 2.11 1ne9A1 LYS 174 HB3 0.07 -0.07 -0.00 -0.04 1.79 1.74 1ne9A1 LYS 174 HG2 0.02 -0.06 0.01 -0.04 1.46 1.39 1ne9A1 LYS 174 HG3 0.02 0.10 0.04 -0.04 1.46 1.58 1ne9A1 LYS 174 HD2 0.00 -0.00 -0.14 -0.04 1.69 1.51 1ne9A1 LYS 174 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.60 1ne9A1 LYS 174 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1ne9A1 LYS 174 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1ne9A1 ARG 175 H 0.05 0.42 -0.31 -0.55 8.46 8.07 1ne9A1 ARG 175 HA 0.04 -0.05 0.30 -0.75 4.34 3.87 1ne9A1 ARG 175 HB2 -0.08 0.13 0.16 -0.04 1.90 2.07 1ne9A1 ARG 175 HB3 -0.09 0.14 0.12 -0.04 1.80 1.93 1ne9A1 ARG 175 HG2 -0.16 -0.03 -0.12 -0.04 1.67 1.31 1ne9A1 ARG 175 HG3 -0.03 -0.06 -0.02 -0.04 1.67 1.52 1ne9A1 ARG 175 HD2 -0.14 -0.06 -0.03 -0.04 3.22 2.95 1ne9A1 ARG 175 HD3 -0.10 0.01 -0.02 -0.04 3.22 3.06 1ne9A1 PRO 176 HA 0.08 0.11 0.44 -0.51 4.44 4.56 1ne9A1 PRO 176 HB2 -0.24 -0.09 -0.09 -0.04 2.28 1.82 1ne9A1 PRO 176 HB3 0.06 0.13 -0.04 -0.04 2.02 2.13 1ne9A1 PRO 176 HG2 -0.19 0.03 0.01 -0.04 2.03 1.83 1ne9A1 PRO 176 HG3 0.10 -0.06 0.02 -0.04 2.03 2.04 1ne9A1 PRO 176 HD2 0.15 0.14 -0.39 -0.04 3.68 3.55 1ne9A1 PRO 176 HD3 0.13 0.09 0.13 -0.04 3.65 3.96 1ne9A1 PHE 177 H 0.09 0.28 -0.26 -0.55 8.34 7.90 1ne9A1 PHE 177 HA 0.05 0.22 0.49 -0.75 4.62 4.62 1ne9A1 PHE 177 HB2 0.04 0.11 0.16 -0.04 3.15 3.42 1ne9A1 PHE 177 HB3 0.04 -0.05 0.05 -0.04 3.06 3.05 1ne9A1 PHE 177 HD2 0.05 0.18 0.10 -0.04 7.28 7.57 1ne9A1 PHE 177 HE2 0.07 -0.03 -0.00 -0.04 7.38 7.38 1ne9A1 PHE 177 HZ 0.06 0.05 0.04 -0.04 7.32 7.43 1ne9A1 ARG 178 H 0.17 0.64 -0.01 -0.55 8.46 8.70 1ne9A1 ARG 178 HA 0.09 0.01 0.47 -0.75 4.34 4.16 1ne9A1 ARG 178 HB2 0.06 -0.08 0.09 -0.04 1.90 1.93 1ne9A1 ARG 178 HB3 0.08 0.02 0.06 -0.04 1.80 1.92 1ne9A1 ARG 178 HG2 0.06 0.07 0.07 -0.04 1.67 1.83 1ne9A1 ARG 178 HG3 0.07 0.06 -0.34 -0.04 1.67 1.41 1ne9A1 ARG 178 HD2 0.04 -0.04 -0.06 -0.04 3.22 3.12 1ne9A1 ARG 178 HD3 0.04 -0.04 -0.06 -0.04 3.22 3.12 1ne9A1 ASP 179 H 0.08 0.45 -0.34 -0.55 8.40 8.05 1ne9A1 ASP 179 HA 0.07 0.07 0.61 -0.75 4.63 4.63 1ne9A1 ASP 179 HB2 0.15 0.13 0.13 -0.04 2.71 3.08 1ne9A1 ASP 179 HB3 0.24 -0.10 0.18 -0.04 2.70 2.97 1ne9A1 GLY 180 H 0.05 0.43 -0.63 -0.55 8.43 7.73 1ne9A1 GLY 180 HA2 0.02 0.00 0.29 -0.51 4.01 3.80 1ne9A1 GLY 180 HA3 -0.04 0.05 0.66 -0.51 4.01 4.16 1ne9A1 VAL 181 H -0.04 0.54 -0.05 -0.55 8.24 8.15 1ne9A1 VAL 181 HA -0.08 0.13 0.54 -0.75 4.13 3.97 1ne9A1 VAL 181 HB -0.25 -0.06 -0.26 -0.04 2.12 1.51 1ne9A1 VAL 181 HG13 -0.14 -0.05 -0.20 -0.04 0.97 0.54 1ne9A1 VAL 181 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.81 1ne9A1 GLU 182 H -0.00 0.79 0.51 -0.55 8.60 9.35 1ne9A1 GLU 182 HA 0.14 0.15 0.92 -0.75 4.29 4.75 1ne9A1 GLU 182 HB2 0.06 -0.08 0.11 -0.04 2.09 2.13 1ne9A1 GLU 182 HB3 0.09 -0.01 0.02 -0.04 1.99 2.05 1ne9A1 GLU 182 HG2 0.09 0.06 -0.07 -0.04 2.34 2.38 1ne9A1 GLU 182 HG3 0.04 0.23 -0.20 -0.04 2.34 2.37 1ne9A1 VAL 183 H 0.19 0.21 0.16 -0.55 8.24 8.25 1ne9A1 VAL 183 HA 0.06 0.41 1.23 -0.75 4.13 5.08 1ne9A1 VAL 183 HB 0.22 -0.01 0.02 -0.04 2.12 2.30 1ne9A1 VAL 183 HG13 0.17 -0.01 -0.28 -0.04 0.97 0.81 1ne9A1 VAL 183 HG23 0.09 0.01 -0.34 -0.04 0.95 0.67 1ne9A1 HIS 184 H -0.18 0.60 0.40 -0.55 8.41 8.69 1ne9A1 HIS 184 HA -0.02 0.19 0.91 -0.75 4.63 4.95 1ne9A1 HIS 184 HB2 -0.04 0.00 0.12 -0.04 3.26 3.31 1ne9A1 HIS 184 HB3 -0.01 0.02 -0.03 -0.04 3.20 3.15 1ne9A1 HIS 184 HD2 -0.04 -0.02 -0.21 -0.04 6.97 6.65 1ne9A1 HIS 184 HE1 0.01 -0.02 -0.13 -0.04 7.75 7.57 1ne9A1 SER 185 H -0.07 0.25 0.24 -0.55 8.46 8.33 1ne9A1 SER 185 HA -0.35 0.35 1.06 -0.75 4.49 4.79 1ne9A1 SER 185 HB2 -1.22 0.02 -0.01 -0.04 3.95 2.69 1ne9A1 SER 185 HB3 -0.89 -0.04 -0.18 -0.04 3.93 2.78 1ne9A1 GLY 186 H -0.34 0.58 0.43 -0.55 8.43 8.55 1ne9A1 GLY 186 HA2 -0.21 0.14 0.42 -0.51 4.01 3.85 1ne9A1 GLY 186 HA3 -0.11 0.00 0.54 -0.51 4.01 3.94 1ne9A1 ASN 187 H -0.07 0.15 0.13 -0.55 8.53 8.20 1ne9A1 ASN 187 HA -0.04 0.15 0.86 -0.75 4.76 4.97 1ne9A1 ASN 187 HB2 -0.05 0.21 -0.01 -0.04 2.88 2.99 1ne9A1 ASN 187 HB3 -0.00 -0.06 0.18 -0.04 2.79 2.86 1ne9A1 ASN 187 HD21 0.10 -0.02 0.01 -0.04 7.03 7.09 1ne9A1 ASN 187 HD22 0.08 0.01 -0.07 -0.04 7.74 7.72 1ne9A1 SER 188 H -0.02 0.02 0.01 -0.55 8.46 7.92 1ne9A1 SER 188 HA -0.00 0.35 0.88 -0.75 4.49 4.96 1ne9A1 SER 188 HB2 -0.00 0.02 0.19 -0.04 3.95 4.12 1ne9A1 SER 188 HB3 -0.01 0.09 0.08 -0.04 3.93 4.06 1ne9A1 ALA 189 H 0.00 0.24 0.15 -0.55 8.40 8.24 1ne9A1 ALA 189 HA 0.01 0.13 0.37 -0.75 4.34 4.10 1ne9A1 ALA 189 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 1ne9A1 THR 190 H 0.01 0.07 -0.22 -0.55 8.28 7.60 1ne9A1 THR 190 HA 0.03 0.13 0.37 -0.75 4.39 4.17 1ne9A1 THR 190 HB 0.03 0.08 -0.04 -0.04 4.32 4.34 1ne9A1 THR 190 HG23 0.00 0.02 0.01 -0.04 1.22 1.22 1ne9A1 GLU 191 H 0.04 0.06 -0.23 -0.55 8.60 7.92 1ne9A1 GLU 191 HA 0.09 0.08 0.31 -0.75 4.29 4.02 1ne9A1 GLU 191 HB2 0.00 0.02 -0.06 -0.04 2.09 2.01 1ne9A1 GLU 191 HB3 -0.00 0.07 -0.10 -0.04 1.99 1.92 1ne9A1 GLU 191 HG2 -0.03 0.14 -0.14 -0.04 2.34 2.27 1ne9A1 GLU 191 HG3 0.12 0.03 -0.13 -0.04 2.34 2.32 1ne9A1 LEU 192 H 0.04 0.37 -0.39 -0.55 8.37 7.84 1ne9A1 LEU 192 HA 0.10 0.04 0.35 -0.75 4.35 4.10 1ne9A1 LEU 192 HB2 0.03 0.07 -0.04 -0.04 1.64 1.66 1ne9A1 LEU 192 HB3 0.04 0.07 0.07 -0.04 1.64 1.78 1ne9A1 LEU 192 HG 0.05 -0.03 -0.26 -0.04 1.64 1.36 1ne9A1 LEU 192 HD13 0.10 -0.01 -0.04 -0.04 0.93 0.94 1ne9A1 LEU 192 HD23 0.03 0.02 -0.17 -0.04 0.89 0.73 1ne9A1 ASP 193 H 0.07 0.60 -0.15 -0.55 8.40 8.37 1ne9A1 ASP 193 HA 0.12 -0.00 0.38 -0.75 4.63 4.37 1ne9A1 ASP 193 HB2 0.06 0.13 0.16 -0.04 2.71 3.01 1ne9A1 ASP 193 HB3 0.06 -0.03 -0.02 -0.04 2.70 2.67 1ne9A1 GLU 194 H 0.09 0.44 -0.27 -0.55 8.60 8.31 1ne9A1 GLU 194 HA 0.05 0.03 0.37 -0.75 4.29 3.99 1ne9A1 GLU 194 HB2 0.10 0.09 0.07 -0.04 2.09 2.31 1ne9A1 GLU 194 HB3 0.07 -0.03 -0.06 -0.04 1.99 1.93 1ne9A1 GLU 194 HG2 0.08 -0.02 -0.05 -0.04 2.34 2.30 1ne9A1 GLU 194 HG3 0.08 0.20 0.02 -0.04 2.34 2.60 1ne9A1 PHE 195 H 0.20 0.65 -0.17 -0.55 8.34 8.47 1ne9A1 PHE 195 HA 0.00 -0.02 0.29 -0.75 4.62 4.14 1ne9A1 PHE 195 HB2 -0.03 -0.01 -0.02 -0.04 3.15 3.06 1ne9A1 PHE 195 HB3 -0.06 0.10 0.15 -0.04 3.06 3.22 1ne9A1 PHE 195 HD2 -0.17 0.00 -0.19 -0.04 7.28 6.88 1ne9A1 PHE 195 HE2 -1.20 -0.02 -0.28 -0.04 7.38 5.83 1ne9A1 PHE 195 HZ -1.21 0.03 -0.12 -0.04 7.32 5.98 1ne9A1 PHE 196 H 0.22 0.81 -0.10 -0.55 8.34 8.72 1ne9A1 PHE 196 HA -0.50 -0.02 0.27 -0.75 4.62 3.62 1ne9A1 PHE 196 HB2 0.02 0.10 0.09 -0.04 3.15 3.32 1ne9A1 PHE 196 HB3 -0.03 0.07 0.04 -0.04 3.06 3.11 1ne9A1 PHE 196 HD2 -0.03 0.03 -0.07 -0.04 7.28 7.17 1ne9A1 PHE 196 HE2 0.28 0.15 -0.08 -0.04 7.38 7.68 1ne9A1 PHE 196 HZ 0.29 -0.01 0.02 -0.04 7.32 7.59 1ne9A1 LYS 197 H 0.00 0.55 -0.32 -0.55 8.42 8.09 1ne9A1 LYS 197 HA -0.14 0.01 0.42 -0.75 4.32 3.85 1ne9A1 LYS 197 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 1ne9A1 LYS 197 HB3 -0.03 0.10 0.10 -0.04 1.79 1.92 1ne9A1 LYS 197 HG2 -0.06 -0.01 -0.23 -0.04 1.46 1.12 1ne9A1 LYS 197 HG3 -0.06 -0.04 0.03 -0.04 1.46 1.36 1ne9A1 LYS 197 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1ne9A1 LYS 197 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 1ne9A1 LYS 197 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 1ne9A1 LYS 197 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1ne9A1 THR 198 H -0.14 0.52 -0.17 -0.55 8.28 7.94 1ne9A1 THR 198 HA -0.11 0.06 0.25 -0.75 4.39 3.83 1ne9A1 THR 198 HB -0.05 -0.11 -0.54 -0.04 4.32 3.58 1ne9A1 THR 198 HG23 -0.03 0.06 -0.22 -0.04 1.22 0.99 1ne9A1 TYR 199 H -0.42 0.65 -0.21 -0.55 8.29 7.76 1ne9A1 TYR 199 HA -0.33 0.08 0.53 -0.75 4.56 4.09 1ne9A1 TYR 199 HB2 -1.58 -0.01 -0.10 -0.04 3.06 1.33 1ne9A1 TYR 199 HB3 -0.97 0.03 0.09 -0.04 2.98 2.09 1ne9A1 TYR 199 HD2 -0.30 0.12 0.01 -0.04 7.15 6.93 1ne9A1 TYR 199 HE2 0.40 0.13 0.03 -0.04 6.85 7.37 1ne9A1 THR 200 H -0.60 0.73 -0.01 -0.55 8.28 7.85 1ne9A1 THR 200 HA -0.79 0.05 0.48 -0.75 4.39 3.38 1ne9A1 THR 200 HB -0.57 -0.04 0.03 -0.04 4.32 3.70 1ne9A1 THR 200 HG23 -1.61 0.01 0.03 -0.04 1.22 -0.40 1ne9A1 THR 201 H -0.27 0.48 -0.24 -0.55 8.28 7.70 1ne9A1 THR 201 HA -0.15 0.00 0.45 -0.75 4.39 3.95 1ne9A1 THR 201 HB -0.13 0.10 0.14 -0.04 4.32 4.39 1ne9A1 THR 201 HG23 -0.09 -0.03 0.00 -0.04 1.22 1.06 1ne9A1 MET 202 H -0.16 0.53 -0.13 -0.55 8.47 8.16 1ne9A1 MET 202 HA -0.03 0.05 0.44 -0.75 4.52 4.22 1ne9A1 MET 202 HB2 -0.03 -0.18 0.32 -0.04 2.15 2.22 1ne9A1 MET 202 HB3 -0.11 0.17 0.30 -0.04 2.03 2.35 1ne9A1 MET 202 HG2 0.03 0.04 -0.01 -0.04 2.63 2.65 1ne9A1 MET 202 HG3 0.20 -0.04 -0.15 -0.04 2.56 2.53 1ne9A1 MET 202 HE3 0.03 0.00 -0.19 -0.04 2.10 1.90 1ne9A1 ALA 203 H -0.25 0.47 -0.23 -0.55 8.40 7.84 1ne9A1 ALA 203 HA -0.05 -0.02 0.34 -0.75 4.34 3.86 1ne9A1 ALA 203 HB3 -0.22 0.06 -0.02 -0.04 1.41 1.19 1ne9A1 GLU 204 H -0.13 0.62 -0.13 -0.55 8.60 8.42 1ne9A1 GLU 204 HA -0.04 0.03 0.45 -0.75 4.29 3.98 1ne9A1 GLU 204 HB2 -0.08 0.03 0.15 -0.04 2.09 2.14 1ne9A1 GLU 204 HB3 -0.09 0.08 0.16 -0.04 1.99 2.09 1ne9A1 GLU 204 HG2 -0.05 -0.01 -0.05 -0.04 2.34 2.19 1ne9A1 GLU 204 HG3 -0.04 -0.03 0.07 -0.04 2.34 2.30 1ne9A1 ARG 205 H -0.10 0.55 -0.21 -0.55 8.46 8.15 1ne9A1 ARG 205 HA -0.13 -0.01 0.48 -0.75 4.34 3.93 1ne9A1 ARG 205 HB2 -0.15 0.00 0.12 -0.04 1.90 1.84 1ne9A1 ARG 205 HB3 -0.24 0.15 0.18 -0.04 1.80 1.84 1ne9A1 ARG 205 HG2 -0.45 0.00 -0.12 -0.04 1.67 1.05 1ne9A1 ARG 205 HG3 -0.19 -0.06 0.09 -0.04 1.67 1.47 1ne9A1 ARG 205 HD2 -0.17 -0.08 0.01 -0.04 3.22 2.94 1ne9A1 ARG 205 HD3 -0.14 -0.06 -0.00 -0.04 3.22 2.97 1ne9A1 HIS 206 H -0.01 0.50 -0.15 -0.55 8.41 8.19 1ne9A1 HIS 206 HA -0.03 0.09 0.69 -0.75 4.63 4.63 1ne9A1 HIS 206 HB2 -0.04 0.08 0.11 -0.04 3.26 3.37 1ne9A1 HIS 206 HB3 -0.02 -0.07 0.17 -0.04 3.20 3.23 1ne9A1 HIS 206 HD2 -0.02 -0.02 0.03 -0.04 6.97 6.92 1ne9A1 HIS 206 HE1 -0.05 -0.04 -0.02 -0.04 7.75 7.61 1ne9A1 GLY 207 H -0.02 0.30 -0.64 -0.55 8.43 7.52 1ne9A1 GLY 207 HA2 -0.01 0.02 0.31 -0.51 4.01 3.83 1ne9A1 GLY 207 HA3 0.00 -0.06 0.34 -0.51 4.01 3.78 1ne9A1 ILE 208 H 0.02 0.50 -0.18 -0.55 8.25 8.04 1ne9A1 ILE 208 HA 0.01 0.14 0.95 -0.75 4.18 4.52 1ne9A1 ILE 208 HB 0.01 -0.06 0.13 -0.04 1.89 1.92 1ne9A1 ILE 208 HG12 0.05 0.02 0.02 -0.04 1.49 1.54 1ne9A1 ILE 208 HG13 -0.02 0.02 -0.18 -0.04 1.21 0.99 1ne9A1 ILE 208 HG23 0.03 0.08 -0.08 -0.04 0.93 0.91 1ne9A1 ILE 208 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.78 1ne9A1 THR 209 H -0.00 0.07 0.14 -0.55 8.28 7.93 1ne9A1 THR 209 HA -0.05 0.11 0.55 -0.75 4.39 4.24 1ne9A1 THR 209 HB -0.08 0.02 0.06 -0.04 4.32 4.28 1ne9A1 THR 209 HG23 -0.03 0.01 0.01 -0.04 1.22 1.16 1ne9A1 HIS 210 H -0.33 0.22 0.17 -0.55 8.41 7.92 1ne9A1 HIS 210 HA -0.04 0.16 0.79 -0.75 4.63 4.79 1ne9A1 HIS 210 HB2 -0.56 -0.00 0.01 -0.04 3.26 2.67 1ne9A1 HIS 210 HB3 -0.43 0.07 -0.14 -0.04 3.20 2.65 1ne9A1 HIS 210 HD2 -0.15 0.09 -0.03 -0.04 6.97 6.84 1ne9A1 HIS 210 HE1 0.20 -0.08 -0.05 -0.04 7.75 7.77 1ne9A1 ARG 211 H 0.57 0.12 0.10 -0.55 8.46 8.69 1ne9A1 ARG 211 HA 0.08 0.12 0.51 -0.75 4.34 4.29 1ne9A1 ARG 211 HB2 0.20 -0.04 0.05 -0.04 1.90 2.06 1ne9A1 ARG 211 HB3 -0.30 0.03 0.07 -0.04 1.80 1.56 1ne9A1 ARG 211 HG2 -0.20 0.04 0.01 -0.04 1.67 1.48 1ne9A1 ARG 211 HG3 0.10 -0.02 0.02 -0.04 1.67 1.73 1ne9A1 ARG 211 HD2 -0.46 -0.02 -0.02 -0.04 3.22 2.67 1ne9A1 ARG 211 HD3 -2.02 -0.00 -0.03 -0.04 3.22 1.13 1ne9A1 PRO 212 HA 0.44 0.13 0.50 -0.51 4.44 5.00 1ne9A1 PRO 212 HB2 0.11 -0.14 0.07 -0.04 2.28 2.28 1ne9A1 PRO 212 HB3 0.12 0.13 0.14 -0.04 2.02 2.37 1ne9A1 PRO 212 HG2 0.11 -0.11 0.09 -0.04 2.03 2.08 1ne9A1 PRO 212 HG3 0.07 0.13 0.09 -0.04 2.03 2.28 1ne9A1 PRO 212 HD2 0.02 0.10 0.25 -0.04 3.68 4.01 1ne9A1 PRO 212 HD3 0.06 0.23 0.21 -0.04 3.65 4.11 1ne9A1 ILE 213 H -0.00 0.20 0.16 -0.55 8.25 8.07 1ne9A1 ILE 213 HA -0.09 0.12 0.33 -0.75 4.18 3.78 1ne9A1 ILE 213 HB -1.51 0.07 0.12 -0.04 1.89 0.53 1ne9A1 ILE 213 HG12 -0.22 -0.05 -0.06 -0.04 1.49 1.12 1ne9A1 ILE 213 HG13 -0.64 0.02 0.03 -0.04 1.21 0.58 1ne9A1 ILE 213 HG23 -0.17 0.01 -0.07 -0.04 0.93 0.65 1ne9A1 ILE 213 HD13 -0.33 0.01 -0.06 -0.04 0.88 0.46 1ne9A1 GLU 214 H 0.02 0.10 -0.28 -0.55 8.60 7.90 1ne9A1 GLU 214 HA -0.02 0.05 0.33 -0.75 4.29 3.89 1ne9A1 GLU 214 HB2 0.03 0.01 0.01 -0.04 2.09 2.09 1ne9A1 GLU 214 HB3 -0.01 0.09 -0.01 -0.04 1.99 2.02 1ne9A1 GLU 214 HG2 0.00 0.08 0.01 -0.04 2.34 2.39 1ne9A1 GLU 214 HG3 -0.01 0.02 0.01 -0.04 2.34 2.31 1ne9A1 TYR 215 H 0.11 0.35 -0.40 -0.55 8.29 7.80 1ne9A1 TYR 215 HA -0.21 0.15 0.44 -0.75 4.56 4.19 1ne9A1 TYR 215 HB2 -0.18 -0.02 0.10 -0.04 3.06 2.91 1ne9A1 TYR 215 HB3 -0.48 0.14 0.06 -0.04 2.98 2.66 1ne9A1 TYR 215 HD2 -1.16 0.00 -0.11 -0.04 7.15 5.84 1ne9A1 TYR 215 HE2 -0.42 0.01 -0.11 -0.04 6.85 6.29 1ne9A1 PHE 216 H 0.07 0.27 -0.18 -0.55 8.34 7.95 1ne9A1 PHE 216 HA -0.17 0.08 0.46 -0.75 4.62 4.24 1ne9A1 PHE 216 HB2 -0.01 0.09 0.05 -0.04 3.15 3.24 1ne9A1 PHE 216 HB3 -0.11 -0.03 -0.00 -0.04 3.06 2.87 1ne9A1 PHE 216 HD2 -0.12 0.00 -0.06 -0.04 7.28 7.06 1ne9A1 PHE 216 HE2 -0.71 0.07 -0.13 -0.04 7.38 6.56 1ne9A1 PHE 216 HZ -0.54 0.01 -0.05 -0.04 7.32 6.70 1ne9A1 GLN 217 H 0.03 0.43 -0.17 -0.55 8.47 8.20 1ne9A1 GLN 217 HA 0.00 0.01 0.43 -0.75 4.36 4.05 1ne9A1 GLN 217 HB2 -0.03 0.09 0.11 -0.04 2.15 2.27 1ne9A1 GLN 217 HB3 -0.03 -0.01 -0.01 -0.04 2.02 1.93 1ne9A1 GLN 217 HG2 -0.02 -0.05 -0.05 -0.04 2.40 2.25 1ne9A1 GLN 217 HG3 -0.02 0.23 -0.10 -0.04 2.39 2.46 1ne9A1 GLN 217 HE21 -0.03 0.01 -0.06 -0.04 6.97 6.84 1ne9A1 GLN 217 HE22 -0.03 -0.02 -0.06 -0.04 7.69 7.53 1ne9A1 ARG 218 H -0.13 0.60 -0.19 -0.55 8.46 8.19 1ne9A1 ARG 218 HA -0.12 0.02 0.43 -0.75 4.34 3.92 1ne9A1 ARG 218 HB2 -0.28 0.14 0.19 -0.04 1.90 1.90 1ne9A1 ARG 218 HB3 -0.22 0.07 -0.08 -0.04 1.80 1.53 1ne9A1 ARG 218 HG2 -0.10 -0.10 0.03 -0.04 1.67 1.46 1ne9A1 ARG 218 HG3 -0.10 0.16 0.10 -0.04 1.67 1.79 1ne9A1 ARG 218 HD2 -0.12 0.26 0.12 -0.04 3.22 3.44 1ne9A1 ARG 218 HD3 -0.07 -0.13 0.03 -0.04 3.22 3.01 1ne9A1 MET 219 H -0.22 0.29 -0.33 -0.55 8.47 7.66 1ne9A1 MET 219 HA -0.11 0.04 0.36 -0.75 4.52 4.06 1ne9A1 MET 219 HB2 -0.30 0.09 0.12 -0.04 2.15 2.01 1ne9A1 MET 219 HB3 0.00 0.10 0.09 -0.04 2.03 2.18 1ne9A1 MET 219 HG2 0.38 -0.01 -0.14 -0.04 2.63 2.82 1ne9A1 MET 219 HG3 0.35 -0.01 -0.03 -0.04 2.56 2.82 1ne9A1 MET 219 HE3 -0.18 -0.00 -0.10 -0.04 2.10 1.77 1ne9A1 GLN 220 H -0.01 0.53 -0.17 -0.55 8.47 8.27 1ne9A1 GLN 220 HA 0.08 0.07 0.42 -0.75 4.36 4.18 1ne9A1 GLN 220 HB2 0.00 0.05 0.15 -0.04 2.15 2.31 1ne9A1 GLN 220 HB3 0.01 -0.02 -0.05 -0.04 2.02 1.92 1ne9A1 GLN 220 HG2 0.04 0.01 -0.02 -0.04 2.40 2.38 1ne9A1 GLN 220 HG3 0.03 0.05 -0.04 -0.04 2.39 2.39 1ne9A1 GLN 220 HE21 0.01 0.22 -0.48 -0.04 6.97 6.68 1ne9A1 GLN 220 HE22 -0.00 -0.03 -0.19 -0.04 7.69 7.42 1ne9A1 ALA 221 H -0.06 0.39 -0.33 -0.55 8.40 7.85 1ne9A1 ALA 221 HA -0.04 0.00 0.48 -0.75 4.34 4.03 1ne9A1 ALA 221 HB3 -0.07 -0.00 0.08 -0.04 1.41 1.38 1ne9A1 ALA 222 H -0.20 0.37 -0.33 -0.55 8.40 7.70 1ne9A1 ALA 222 HA -0.25 0.03 0.55 -0.75 4.34 3.91 1ne9A1 ALA 222 HB3 -0.66 -0.04 0.08 -0.04 1.41 0.75 1ne9A1 PHE 223 H -0.04 0.48 -0.12 -0.55 8.34 8.11 1ne9A1 PHE 223 HA 0.09 0.08 1.04 -0.75 4.62 5.08 1ne9A1 PHE 223 HB2 0.10 0.05 0.05 -0.04 3.15 3.31 1ne9A1 PHE 223 HB3 0.14 -0.08 0.02 -0.04 3.06 3.10 1ne9A1 PHE 223 HD2 0.14 0.04 -0.03 -0.04 7.28 7.39 1ne9A1 PHE 223 HE2 0.24 -0.07 -0.10 -0.04 7.38 7.41 1ne9A1 PHE 223 HZ 0.34 -0.02 -0.28 -0.04 7.32 7.32 1ne9A1 ASP 224 H 0.23 0.08 0.17 -0.55 8.40 8.33 1ne9A1 ASP 224 HA 0.09 0.22 0.56 -0.75 4.63 4.75 1ne9A1 ASP 224 HB2 0.08 -0.07 0.19 -0.04 2.71 2.87 1ne9A1 ASP 224 HB3 0.09 0.11 0.13 -0.04 2.70 2.98 1ne9A1 ALA 225 H 0.06 0.14 0.20 -0.55 8.40 8.26 1ne9A1 ALA 225 HA 0.03 0.38 0.50 -0.75 4.34 4.49 1ne9A1 ALA 225 HB3 -0.02 -0.01 0.13 -0.04 1.41 1.47 1ne9A1 ASP 226 H 0.13 -0.01 -0.37 -0.55 8.40 7.60 1ne9A1 ASP 226 HA 0.28 0.20 0.65 -0.75 4.63 5.00 1ne9A1 ASP 226 HB2 0.13 -0.04 -0.02 -0.04 2.71 2.74 1ne9A1 ASP 226 HB3 0.17 0.08 0.08 -0.04 2.70 2.99 1ne9A1 THR 227 H 0.22 0.26 -0.28 -0.55 8.28 7.93 1ne9A1 THR 227 HA 0.23 0.31 0.99 -0.75 4.39 5.16 1ne9A1 THR 227 HB 0.26 -0.01 0.14 -0.04 4.32 4.67 1ne9A1 THR 227 HG23 0.07 0.06 -0.04 -0.04 1.22 1.27 1ne9A1 MET 228 H 0.22 0.65 0.17 -0.55 8.47 8.96 1ne9A1 MET 228 HA 0.25 0.25 1.05 -0.75 4.52 5.31 1ne9A1 MET 228 HB2 0.20 -0.05 -0.07 -0.04 2.15 2.19 1ne9A1 MET 228 HB3 0.20 0.13 0.00 -0.04 2.03 2.32 1ne9A1 MET 228 HG2 0.08 -0.06 -0.35 -0.04 2.63 2.26 1ne9A1 MET 228 HG3 0.13 -0.01 -0.10 -0.04 2.56 2.53 1ne9A1 MET 228 HE3 0.04 -0.02 -0.12 -0.04 2.10 1.96 1ne9A1 ARG 229 H 0.22 0.65 0.30 -0.55 8.46 9.07 1ne9A1 ARG 229 HA -0.18 0.12 0.79 -0.75 4.34 4.32 1ne9A1 ARG 229 HB2 -0.77 0.15 -0.31 -0.04 1.90 0.93 1ne9A1 ARG 229 HB3 -0.57 -0.03 -0.03 -0.04 1.80 1.14 1ne9A1 ARG 229 HG2 -1.28 -0.04 -0.25 -0.04 1.67 0.06 1ne9A1 ARG 229 HG3 -0.61 -0.10 0.02 -0.04 1.67 0.95 1ne9A1 ARG 229 HD2 -1.54 0.00 -0.13 -0.04 3.22 1.51 1ne9A1 ARG 229 HD3 -0.94 -0.07 -0.14 -0.04 3.22 2.03 1ne9A1 ILE 230 H -0.19 0.78 0.40 -0.55 8.25 8.69 1ne9A1 ILE 230 HA 0.07 0.23 1.10 -0.75 4.18 4.83 1ne9A1 ILE 230 HB -0.07 -0.06 0.13 -0.04 1.89 1.85 1ne9A1 ILE 230 HG12 -0.12 0.02 -0.10 -0.04 1.49 1.25 1ne9A1 ILE 230 HG13 -0.05 0.02 -0.06 -0.04 1.21 1.08 1ne9A1 ILE 230 HG23 0.03 0.02 -0.19 -0.04 0.93 0.75 1ne9A1 ILE 230 HD13 -0.05 -0.02 -0.20 -0.04 0.88 0.56 1ne9A1 PHE 231 H 0.35 0.74 0.42 -0.55 8.34 9.30 1ne9A1 PHE 231 HA -0.10 0.21 1.00 -0.75 4.62 4.98 1ne9A1 PHE 231 HB2 0.04 -0.03 0.15 -0.04 3.15 3.26 1ne9A1 PHE 231 HB3 -0.01 -0.00 -0.04 -0.04 3.06 2.97 1ne9A1 PHE 231 HD2 0.01 0.04 -0.15 -0.04 7.28 7.14 1ne9A1 PHE 231 HE2 -0.01 0.07 -0.21 -0.04 7.38 7.19 1ne9A1 PHE 231 HZ -0.18 0.05 -0.13 -0.04 7.32 7.01 1ne9A1 VAL 232 H -0.26 0.86 0.41 -0.55 8.24 8.70 1ne9A1 VAL 232 HA -0.03 0.19 1.16 -0.75 4.13 4.69 1ne9A1 VAL 232 HB -1.25 -0.02 0.13 -0.04 2.12 0.94 1ne9A1 VAL 232 HG13 0.00 -0.00 -0.20 -0.04 0.97 0.73 1ne9A1 VAL 232 HG23 -0.07 -0.01 -0.22 -0.04 0.95 0.61 1ne9A1 ALA 233 H 0.01 0.80 0.43 -0.55 8.40 9.09 1ne9A1 ALA 233 HA 0.01 0.30 0.98 -0.75 4.34 4.87 1ne9A1 ALA 233 HB3 0.00 -0.03 0.06 -0.04 1.41 1.40 1ne9A1 GLU 234 H 0.03 0.79 0.46 -0.55 8.60 9.33 1ne9A1 GLU 234 HA 0.00 0.22 0.98 -0.75 4.29 4.74 1ne9A1 GLU 234 HB2 0.07 -0.00 -0.05 -0.04 2.09 2.06 1ne9A1 GLU 234 HB3 0.02 -0.06 -0.18 -0.04 1.99 1.73 1ne9A1 GLU 234 HG2 0.08 -0.03 -0.26 -0.04 2.34 2.09 1ne9A1 GLU 234 HG3 0.15 -0.01 -0.48 -0.04 2.34 1.95 1ne9A1 ARG 235 H -0.05 0.59 0.19 -0.55 8.46 8.64 1ne9A1 ARG 235 HA -0.09 0.29 0.82 -0.75 4.34 4.62 1ne9A1 ARG 235 HB2 -0.24 -0.00 -0.19 -0.04 1.90 1.42 1ne9A1 ARG 235 HB3 -0.29 -0.01 0.04 -0.04 1.80 1.50 1ne9A1 ARG 235 HG2 -0.25 -0.04 -0.25 -0.04 1.67 1.09 1ne9A1 ARG 235 HG3 -0.21 0.08 -0.14 -0.04 1.67 1.36 1ne9A1 ARG 235 HD2 -0.85 -0.00 -0.10 -0.04 3.22 2.23 1ne9A1 ARG 235 HD3 -1.40 -0.09 -0.08 -0.04 3.22 1.61 1ne9A1 GLU 236 H -0.05 0.28 0.10 -0.55 8.60 8.38 1ne9A1 GLU 236 HA -0.03 0.02 0.35 -0.75 4.29 3.88 1ne9A1 GLU 236 HB2 -0.07 0.08 -0.08 -0.04 2.09 1.99 1ne9A1 GLU 236 HB3 -0.03 0.00 0.17 -0.04 1.99 2.08 1ne9A1 GLU 236 HG2 -0.03 0.00 0.09 -0.04 2.34 2.36 1ne9A1 GLU 236 HG3 -0.07 0.03 0.02 -0.04 2.34 2.27 1ne9A1 GLY 237 H -0.02 0.05 -0.20 -0.55 8.43 7.72 1ne9A1 GLY 237 HA2 -0.01 -0.04 0.25 -0.51 4.01 3.71 1ne9A1 GLY 237 HA3 -0.01 0.13 0.49 -0.51 4.01 4.11 1ne9A1 LYS 238 H -0.03 0.45 -0.38 -0.55 8.42 7.91 1ne9A1 LYS 238 HA -0.00 0.16 1.06 -0.75 4.32 4.79 1ne9A1 LYS 238 HB2 -0.04 0.08 0.10 -0.04 1.87 1.97 1ne9A1 LYS 238 HB3 -0.00 0.06 -0.03 -0.04 1.79 1.78 1ne9A1 LYS 238 HG2 -0.01 -0.01 -0.07 -0.04 1.46 1.33 1ne9A1 LYS 238 HG3 -0.02 0.11 -0.15 -0.04 1.46 1.36 1ne9A1 LYS 238 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1ne9A1 LYS 238 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1ne9A1 LYS 238 HE2 0.02 0.06 -0.01 -0.04 2.99 3.01 1ne9A1 LYS 238 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1ne9A1 LEU 239 H 0.01 0.15 0.13 -0.55 8.37 8.11 1ne9A1 LEU 239 HA 0.03 0.05 0.51 -0.75 4.35 4.18 1ne9A1 LEU 239 HB2 0.03 -0.02 0.06 -0.04 1.64 1.67 1ne9A1 LEU 239 HB3 0.01 0.00 0.13 -0.04 1.64 1.73 1ne9A1 LEU 239 HG 0.00 0.01 -0.32 -0.04 1.64 1.30 1ne9A1 LEU 239 HD13 0.04 0.01 -0.09 -0.04 0.93 0.85 1ne9A1 LEU 239 HD23 0.01 0.03 -0.03 -0.04 0.89 0.86 1ne9A1 LEU 240 H 0.01 0.56 0.43 -0.55 8.37 8.83 1ne9A1 LEU 240 HA 0.01 0.21 1.05 -0.75 4.35 4.86 1ne9A1 LEU 240 HB2 0.01 -0.02 0.10 -0.04 1.64 1.68 1ne9A1 LEU 240 HB3 0.03 -0.04 0.07 -0.04 1.64 1.65 1ne9A1 LEU 240 HG -0.02 0.08 -0.13 -0.04 1.64 1.54 1ne9A1 LEU 240 HD13 -0.03 0.01 -0.24 -0.04 0.93 0.63 1ne9A1 LEU 240 HD23 0.05 0.04 -0.12 -0.04 0.89 0.82 1ne9A1 SER 241 H 0.01 0.39 0.38 -0.55 8.46 8.70 1ne9A1 SER 241 HA 0.02 0.16 0.83 -0.75 4.49 4.74 1ne9A1 SER 241 HB2 0.04 0.17 0.24 -0.04 3.95 4.35 1ne9A1 SER 241 HB3 0.00 0.00 -0.09 -0.04 3.93 3.80 1ne9A1 THR 242 H 0.09 0.74 0.45 -0.55 8.28 9.01 1ne9A1 THR 242 HA 0.12 0.26 1.07 -0.75 4.39 5.08 1ne9A1 THR 242 HB 0.23 0.04 0.13 -0.04 4.32 4.68 1ne9A1 THR 242 HG23 0.07 -0.04 -0.35 -0.04 1.22 0.86 1ne9A1 GLY 243 H 0.25 0.53 0.41 -0.55 8.43 9.07 1ne9A1 GLY 243 HA2 0.38 0.22 0.81 -0.51 4.01 4.91 1ne9A1 GLY 243 HA3 0.32 0.03 0.41 -0.51 4.01 4.26 1ne9A1 ILE 244 H 0.24 0.65 0.37 -0.55 8.25 8.96 1ne9A1 ILE 244 HA 0.14 0.24 1.14 -0.75 4.18 4.95 1ne9A1 ILE 244 HB 0.13 -0.12 0.16 -0.04 1.89 2.02 1ne9A1 ILE 244 HG12 -0.40 0.03 -0.10 -0.04 1.49 0.99 1ne9A1 ILE 244 HG13 -0.72 -0.07 -0.25 -0.04 1.21 0.14 1ne9A1 ILE 244 HG23 0.07 0.02 -0.17 -0.04 0.93 0.81 1ne9A1 ILE 244 HD13 -1.20 0.00 -0.10 -0.04 0.88 -0.46 1ne9A1 ALA 245 H 0.35 0.74 0.39 -0.55 8.40 9.33 1ne9A1 ALA 245 HA 0.25 0.31 1.17 -0.75 4.34 5.32 1ne9A1 ALA 245 HB3 0.55 -0.01 -0.09 -0.04 1.41 1.81 1ne9A1 LEU 246 H 0.18 0.58 0.35 -0.55 8.37 8.94 1ne9A1 LEU 246 HA 0.24 0.40 1.17 -0.75 4.35 5.40 1ne9A1 LEU 246 HB2 -0.02 -0.04 0.15 -0.04 1.64 1.69 1ne9A1 LEU 246 HB3 -0.02 0.01 -0.08 -0.04 1.64 1.52 1ne9A1 LEU 246 HG -0.15 -0.05 -0.09 -0.04 1.64 1.31 1ne9A1 LEU 246 HD13 -0.15 0.04 -0.11 -0.04 0.93 0.66 1ne9A1 LEU 246 HD23 0.06 0.02 -0.38 -0.04 0.89 0.55 1ne9A1 LYS 247 H 0.21 0.93 0.36 -0.55 8.42 9.36 1ne9A1 LYS 247 HA -0.13 0.15 1.01 -0.75 4.32 4.60 1ne9A1 LYS 247 HB2 -1.02 -0.09 -0.01 -0.04 1.87 0.72 1ne9A1 LYS 247 HB3 -0.04 0.11 0.25 -0.04 1.79 2.07 1ne9A1 LYS 247 HG2 -0.16 -0.03 -0.23 -0.04 1.46 1.00 1ne9A1 LYS 247 HG3 -0.35 0.00 -0.09 -0.04 1.46 0.99 1ne9A1 LYS 247 HD2 -0.82 -0.06 -0.08 -0.04 1.69 0.69 1ne9A1 LYS 247 HD3 -0.09 0.16 0.03 -0.04 1.68 1.74 1ne9A1 LYS 247 HE2 -0.24 0.01 -0.10 -0.04 2.99 2.62 1ne9A1 LYS 247 HE3 -0.12 -0.02 -0.03 -0.04 2.99 2.78 1ne9A1 TYR 248 H 0.03 0.80 0.30 -0.55 8.29 8.87 1ne9A1 TYR 248 HA -0.06 0.08 0.58 -0.75 4.56 4.41 1ne9A1 TYR 248 HB2 -0.07 0.03 -0.47 -0.04 3.06 2.51 1ne9A1 TYR 248 HB3 -0.04 -0.12 -0.13 -0.04 2.98 2.64 1ne9A1 TYR 248 HD2 -0.07 0.09 -0.37 -0.04 7.15 6.76 1ne9A1 TYR 248 HE2 0.02 -0.01 -0.13 -0.04 6.85 6.69 1ne9A1 GLY 249 H -0.39 0.17 0.11 -0.55 8.43 7.77 1ne9A1 GLY 249 HA2 -0.14 0.20 0.34 -0.51 4.01 3.89 1ne9A1 GLY 249 HA3 -0.00 0.12 0.44 -0.51 4.01 4.07 1ne9A1 ARG 250 H -0.08 0.22 0.23 -0.55 8.46 8.28 1ne9A1 ARG 250 HA -0.10 0.16 0.70 -0.75 4.34 4.35 1ne9A1 ARG 250 HB2 -0.10 0.05 0.17 -0.04 1.90 1.98 1ne9A1 ARG 250 HB3 -0.09 -0.13 0.28 -0.04 1.80 1.82 1ne9A1 ARG 250 HG2 -0.13 0.01 0.08 -0.04 1.67 1.59 1ne9A1 ARG 250 HG3 -0.16 0.06 0.17 -0.04 1.67 1.70 1ne9A1 ARG 250 HD2 -0.20 -0.08 0.11 -0.04 3.22 3.01 1ne9A1 ARG 250 HD3 -0.18 0.14 0.15 -0.04 3.22 3.28 1ne9A1 LYS 251 H -0.05 0.54 -0.24 -0.55 8.42 8.12 1ne9A1 LYS 251 HA -0.05 0.23 0.95 -0.75 4.32 4.70 1ne9A1 LYS 251 HB2 -0.05 -0.03 -0.09 -0.04 1.87 1.66 1ne9A1 LYS 251 HB3 -0.07 -0.05 -0.29 -0.04 1.79 1.34 1ne9A1 LYS 251 HG2 -0.06 0.08 -0.01 -0.04 1.46 1.43 1ne9A1 LYS 251 HG3 0.00 -0.01 -0.38 -0.04 1.46 1.03 1ne9A1 LYS 251 HD2 -0.22 -0.05 -0.15 -0.04 1.69 1.23 1ne9A1 LYS 251 HD3 -0.19 -0.00 -0.10 -0.04 1.68 1.34 1ne9A1 LYS 251 HE2 -0.26 0.04 -0.03 -0.04 2.99 2.71 1ne9A1 LYS 251 HE3 -0.19 -0.03 -0.09 -0.04 2.99 2.63 1ne9A1 ILE 252 H 0.03 0.57 0.39 -0.55 8.25 8.69 1ne9A1 ILE 252 HA -0.05 0.22 0.89 -0.75 4.18 4.50 1ne9A1 ILE 252 HB 0.16 -0.02 0.15 -0.04 1.89 2.13 1ne9A1 ILE 252 HG12 -0.58 0.03 -0.06 -0.04 1.49 0.83 1ne9A1 ILE 252 HG13 -0.30 0.01 -0.18 -0.04 1.21 0.70 1ne9A1 ILE 252 HG23 0.17 -0.01 -0.27 -0.04 0.93 0.78 1ne9A1 ILE 252 HD13 -0.99 0.00 -0.22 -0.04 0.88 -0.37 1ne9A1 TRP 253 H 0.25 0.81 0.29 -0.55 7.97 8.78 1ne9A1 TRP 253 HA -0.11 0.21 1.07 -0.75 4.62 5.04 1ne9A1 TRP 253 HB2 -0.07 -0.01 -0.05 -0.04 3.23 3.06 1ne9A1 TRP 253 HB3 -0.05 -0.03 0.19 -0.04 3.23 3.30 1ne9A1 TRP 253 HD1 -0.07 0.23 -0.13 -0.04 7.22 7.20 1ne9A1 TRP 253 HE1 -0.10 0.02 -0.08 -0.04 10.20 9.99 1ne9A1 TRP 253 HE3 -0.19 -0.04 -0.03 -0.04 7.59 7.28 1ne9A1 TRP 253 HZ2 -0.08 0.02 -0.03 -0.04 7.44 7.31 1ne9A1 TRP 253 HZ3 -0.38 -0.13 -0.05 -0.04 7.13 6.52 1ne9A1 TRP 253 HH2 -0.18 -0.00 -0.07 -0.04 7.19 6.90 1ne9A1 TYR 254 H 0.28 0.75 0.28 -0.55 8.29 9.05 1ne9A1 TYR 254 HA 0.10 0.04 0.63 -0.75 4.56 4.57 1ne9A1 TYR 254 HB2 0.08 -0.05 0.05 -0.04 3.06 3.10 1ne9A1 TYR 254 HB3 -0.00 0.08 0.31 -0.04 2.98 3.33 1ne9A1 TYR 254 HD2 0.11 0.05 0.05 -0.04 7.15 7.33 1ne9A1 TYR 254 HE2 0.22 0.01 -0.01 -0.04 6.85 7.03 1ne9A1 MET 255 H -0.10 0.54 0.45 -0.55 8.47 8.81 1ne9A1 MET 255 HA -0.73 0.20 0.90 -0.75 4.52 4.13 1ne9A1 MET 255 HB2 -0.87 0.02 -0.04 -0.04 2.15 1.22 1ne9A1 MET 255 HB3 -0.34 -0.04 -0.01 -0.04 2.03 1.61 1ne9A1 MET 255 HG2 -1.34 -0.01 -0.06 -0.04 2.63 1.17 1ne9A1 MET 255 HG3 -1.53 0.00 -0.01 -0.04 2.56 0.98 1ne9A1 MET 255 HE3 -0.95 -0.00 -0.08 -0.04 2.10 1.03 1ne9A1 TYR 256 H -0.02 0.29 0.34 -0.55 8.29 8.35 1ne9A1 TYR 256 HA 0.01 0.26 0.89 -0.75 4.56 4.96 1ne9A1 TYR 256 HB2 -0.14 -0.10 0.01 -0.04 3.06 2.79 1ne9A1 TYR 256 HB3 0.22 0.03 0.05 -0.04 2.98 3.24 1ne9A1 TYR 256 HD2 0.14 -0.02 -0.05 -0.04 7.15 7.17 1ne9A1 TYR 256 HE2 0.14 -0.01 -0.08 -0.04 6.85 6.87 1ne9A1 ALA 257 H 0.36 0.32 0.22 -0.55 8.40 8.75 1ne9A1 ALA 257 HA 0.39 0.14 0.75 -0.75 4.34 4.86 1ne9A1 ALA 257 HB3 0.28 0.03 -0.01 -0.04 1.41 1.66 1ne9A1 GLY 258 H 0.18 0.59 0.31 -0.55 8.43 8.96 1ne9A1 GLY 258 HA2 0.04 0.17 0.55 -0.51 4.01 4.26 1ne9A1 GLY 258 HA3 -0.05 -0.05 -0.07 -0.51 4.01 3.33 1ne9A1 SER 259 H -0.03 0.41 0.22 -0.55 8.46 8.52 1ne9A1 SER 259 HA -0.01 0.14 0.94 -0.75 4.49 4.80 1ne9A1 SER 259 HB2 -0.03 0.12 0.11 -0.04 3.95 4.10 1ne9A1 SER 259 HB3 -0.02 -0.05 -0.01 -0.04 3.93 3.81 1ne9A1 MET 260 H -0.03 0.67 0.30 -0.55 8.47 8.86 1ne9A1 MET 260 HA -0.06 -0.01 0.54 -0.75 4.52 4.23 1ne9A1 MET 260 HB2 -0.02 0.11 0.12 -0.04 2.15 2.31 1ne9A1 MET 260 HB3 -0.03 -0.08 0.16 -0.04 2.03 2.03 1ne9A1 MET 260 HG2 -0.02 -0.01 -0.13 -0.04 2.63 2.43 1ne9A1 MET 260 HG3 -0.02 0.15 0.01 -0.04 2.56 2.66 1ne9A1 MET 260 HE3 -0.04 -0.01 -0.00 -0.04 2.10 2.01 1ne9A1 ASP 261 H -0.05 0.03 0.14 -0.55 8.40 7.97 1ne9A1 ASP 261 HA -0.07 0.11 0.48 -0.75 4.63 4.40 1ne9A1 ASP 261 HB2 -0.05 -0.02 0.05 -0.04 2.71 2.65 1ne9A1 ASP 261 HB3 -0.06 -0.05 0.11 -0.04 2.70 2.66 1ne9A1 GLY 262 H -0.06 0.07 0.13 -0.55 8.43 8.03 1ne9A1 GLY 262 HA2 -0.06 -0.01 0.33 -0.51 4.01 3.76 1ne9A1 GLY 262 HA3 -0.04 0.05 0.43 -0.51 4.01 3.95 1ne9A1 ASN 263 H -0.05 0.11 0.15 -0.55 8.53 8.19 1ne9A1 ASN 263 HA -0.17 -0.04 0.49 -0.75 4.76 4.29 1ne9A1 ASN 263 HB2 -0.05 0.07 0.19 -0.04 2.88 3.05 1ne9A1 ASN 263 HB3 -0.45 -0.04 0.06 -0.04 2.79 2.32 1ne9A1 ASN 263 HD21 -0.06 0.02 0.05 -0.04 7.03 7.00 1ne9A1 ASN 263 HD22 -0.03 0.04 0.09 -0.04 7.74 7.80 1ne9A1 THR 264 H -0.15 0.09 0.24 -0.55 8.28 7.91 1ne9A1 THR 264 HA 0.11 0.32 0.87 -0.75 4.39 4.93 1ne9A1 THR 264 HB -0.02 -0.13 0.11 -0.04 4.32 4.24 1ne9A1 THR 264 HG23 -0.03 0.08 -0.16 -0.04 1.22 1.07 1ne9A1 TYR 265 H -0.22 0.07 -0.07 -0.55 8.29 7.52 1ne9A1 TYR 265 HA 0.03 0.04 0.27 -0.75 4.56 4.15 1ne9A1 TYR 265 HB2 -0.01 0.10 -0.24 -0.04 3.06 2.86 1ne9A1 TYR 265 HB3 0.03 0.06 0.14 -0.04 2.98 3.17 1ne9A1 TYR 265 HD2 0.00 -0.01 -0.23 -0.04 7.15 6.87 1ne9A1 TYR 265 HE2 -0.00 0.05 -0.03 -0.04 6.85 6.83 1ne9A1 TYR 266 H -0.29 0.01 -0.30 -0.55 8.29 7.17 1ne9A1 TYR 266 HA -0.24 0.00 0.26 -0.75 4.56 3.82 1ne9A1 TYR 266 HB2 -0.04 0.24 -0.05 -0.04 3.06 3.16 1ne9A1 TYR 266 HB3 -0.25 -0.02 0.24 -0.04 2.98 2.90 1ne9A1 TYR 266 HD2 -0.45 -0.01 -0.15 -0.04 7.15 6.50 1ne9A1 TYR 266 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.75 1ne9A1 ALA 267 H 0.01 0.54 -0.28 -0.55 8.40 8.12 1ne9A1 ALA 267 HA -0.03 0.04 0.30 -0.75 4.34 3.90 1ne9A1 ALA 267 HB3 0.01 0.03 0.03 -0.04 1.41 1.43 1ne9A1 PRO 268 HA 0.11 0.05 0.37 -0.51 4.44 4.46 1ne9A1 PRO 268 HB2 0.17 0.04 -0.06 -0.04 2.28 2.39 1ne9A1 PRO 268 HB3 -0.03 0.07 0.01 -0.04 2.02 2.04 1ne9A1 PRO 268 HG2 -0.12 0.07 -0.01 -0.04 2.03 1.93 1ne9A1 PRO 268 HG3 -0.03 0.08 0.01 -0.04 2.03 2.05 1ne9A1 PRO 268 HD2 -0.10 -0.02 -0.21 -0.04 3.68 3.30 1ne9A1 PRO 268 HD3 -0.04 0.12 0.01 -0.04 3.65 3.70 1ne9A1 TYR 269 H 0.23 0.40 -0.33 -0.55 8.29 8.04 1ne9A1 TYR 269 HA 0.38 0.04 0.42 -0.75 4.56 4.64 1ne9A1 TYR 269 HB2 0.19 0.25 0.15 -0.04 3.06 3.60 1ne9A1 TYR 269 HB3 0.22 -0.01 -0.02 -0.04 2.98 3.13 1ne9A1 TYR 269 HD2 0.32 0.12 -0.09 -0.04 7.15 7.45 1ne9A1 TYR 269 HE2 0.26 -0.01 -0.02 -0.04 6.85 7.04 1ne9A1 ALA 270 H 0.09 0.32 -0.19 -0.55 8.40 8.07 1ne9A1 ALA 270 HA 0.06 0.07 0.44 -0.75 4.34 4.15 1ne9A1 ALA 270 HB3 -0.42 0.03 0.00 -0.04 1.41 0.99 1ne9A1 VAL 271 H 0.06 0.52 -0.16 -0.55 8.24 8.11 1ne9A1 VAL 271 HA 0.06 -0.01 0.28 -0.75 4.13 3.71 1ne9A1 VAL 271 HB 0.05 0.15 0.06 -0.04 2.12 2.34 1ne9A1 VAL 271 HG13 0.01 -0.01 -0.26 -0.04 0.97 0.67 1ne9A1 VAL 271 HG23 0.08 0.01 -0.23 -0.04 0.95 0.77 1ne9A1 GLN 272 H -0.05 0.57 -0.20 -0.55 8.47 8.25 1ne9A1 GLN 272 HA -0.39 -0.00 0.34 -0.75 4.36 3.55 1ne9A1 GLN 272 HB2 -0.66 0.12 0.13 -0.04 2.15 1.70 1ne9A1 GLN 272 HB3 -1.45 -0.03 -0.05 -0.04 2.02 0.45 1ne9A1 GLN 272 HG2 -0.06 0.18 0.04 -0.04 2.40 2.51 1ne9A1 GLN 272 HG3 -0.89 -0.00 -0.04 -0.04 2.39 1.41 1ne9A1 GLN 272 HE21 -2.02 -0.01 -0.07 -0.04 6.97 4.84 1ne9A1 GLN 272 HE22 -0.52 0.01 -0.07 -0.04 7.69 7.07 1ne9A1 SER 273 H 0.02 0.60 -0.24 -0.55 8.46 8.29 1ne9A1 SER 273 HA 0.00 -0.01 0.36 -0.75 4.49 4.09 1ne9A1 SER 273 HB2 0.28 0.11 0.12 -0.04 3.95 4.43 1ne9A1 SER 273 HB3 0.38 0.14 0.14 -0.04 3.93 4.55 1ne9A1 GLU 274 H 0.04 0.54 -0.27 -0.55 8.60 8.37 1ne9A1 GLU 274 HA 0.08 0.02 0.49 -0.75 4.29 4.13 1ne9A1 GLU 274 HB2 0.14 0.12 0.08 -0.04 2.09 2.39 1ne9A1 GLU 274 HB3 0.39 -0.05 -0.08 -0.04 1.99 2.22 1ne9A1 GLU 274 HG2 0.32 0.09 -0.00 -0.04 2.34 2.71 1ne9A1 GLU 274 HG3 0.27 -0.05 -0.07 -0.04 2.34 2.45 1ne9A1 MET 275 H -0.40 0.56 -0.13 -0.55 8.47 7.95 1ne9A1 MET 275 HA -0.45 0.03 0.39 -0.75 4.52 3.73 1ne9A1 MET 275 HB2 -0.41 0.11 0.09 -0.04 2.15 1.90 1ne9A1 MET 275 HB3 -0.10 -0.05 -0.10 -0.04 2.03 1.75 1ne9A1 MET 275 HG2 -1.20 -0.04 -0.09 -0.04 2.63 1.25 1ne9A1 MET 275 HG3 -0.86 0.19 -0.04 -0.04 2.56 1.81 1ne9A1 MET 275 HE3 0.21 -0.00 -0.30 -0.04 2.10 1.96 1ne9A1 ILE 276 H -0.43 0.67 -0.16 -0.55 8.25 7.78 1ne9A1 ILE 276 HA -0.61 0.03 0.40 -0.75 4.18 3.25 1ne9A1 ILE 276 HB -0.18 0.09 0.11 -0.04 1.89 1.87 1ne9A1 ILE 276 HG12 -0.69 -0.04 -0.01 -0.04 1.49 0.70 1ne9A1 ILE 276 HG13 -0.86 0.10 0.03 -0.04 1.21 0.44 1ne9A1 ILE 276 HG23 -0.11 -0.01 -0.13 -0.04 0.93 0.64 1ne9A1 ILE 276 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 1ne9A1 GLN 277 H -0.06 0.44 -0.27 -0.55 8.47 8.03 1ne9A1 GLN 277 HA -0.00 -0.02 0.39 -0.75 4.36 3.98 1ne9A1 GLN 277 HB2 0.01 0.04 0.18 -0.04 2.15 2.35 1ne9A1 GLN 277 HB3 0.09 0.14 0.13 -0.04 2.02 2.34 1ne9A1 GLN 277 HG2 0.03 -0.02 0.03 -0.04 2.40 2.40 1ne9A1 GLN 277 HG3 0.07 0.02 -0.06 -0.04 2.39 2.38 1ne9A1 GLN 277 HE21 0.00 0.48 0.24 -0.04 6.97 7.65 1ne9A1 GLN 277 HE22 0.03 -0.03 0.09 -0.04 7.69 7.74 1ne9A1 TRP 278 H 0.23 0.45 -0.38 -0.55 7.97 7.73 1ne9A1 TRP 278 HA 0.06 0.00 0.38 -0.75 4.62 4.31 1ne9A1 TRP 278 HB2 0.27 0.00 0.07 -0.04 3.23 3.53 1ne9A1 TRP 278 HB3 0.08 0.19 0.11 -0.04 3.23 3.57 1ne9A1 TRP 278 HD1 0.07 -0.03 0.01 -0.04 7.22 7.23 1ne9A1 TRP 278 HE1 0.06 0.01 -0.07 -0.04 10.20 10.16 1ne9A1 TRP 278 HE3 0.30 -0.02 -0.11 -0.04 7.59 7.72 1ne9A1 TRP 278 HZ2 0.08 0.11 -0.31 -0.04 7.44 7.28 1ne9A1 TRP 278 HZ3 0.27 -0.05 -0.29 -0.04 7.13 7.02 1ne9A1 TRP 278 HH2 0.12 0.10 -0.44 -0.04 7.19 6.93 1ne9A1 ALA 279 H -0.01 0.38 -0.28 -0.55 8.40 7.94 1ne9A1 ALA 279 HA -0.26 0.01 0.31 -0.75 4.34 3.66 1ne9A1 ALA 279 HB3 -0.09 0.04 0.01 -0.04 1.41 1.32 1ne9A1 LEU 280 H -0.03 0.49 -0.21 -0.55 8.37 8.08 1ne9A1 LEU 280 HA -0.03 0.08 0.40 -0.75 4.35 4.04 1ne9A1 LEU 280 HB2 -0.00 0.02 0.09 -0.04 1.64 1.71 1ne9A1 LEU 280 HB3 -0.01 0.08 -0.16 -0.04 1.64 1.51 1ne9A1 LEU 280 HG -0.06 0.09 -0.10 -0.04 1.64 1.53 1ne9A1 LEU 280 HD13 -0.06 -0.04 -0.51 -0.04 0.93 0.28 1ne9A1 LEU 280 HD23 -0.05 0.03 -0.15 -0.04 0.89 0.68 1ne9A1 ASP 281 H 0.06 0.71 -0.05 -0.55 8.40 8.57 1ne9A1 ASP 281 HA 0.04 0.02 0.37 -0.75 4.63 4.31 1ne9A1 ASP 281 HB2 0.21 0.06 0.10 -0.04 2.71 3.04 1ne9A1 ASP 281 HB3 0.11 -0.09 0.05 -0.04 2.70 2.74 1ne9A1 THR 282 H -0.01 0.33 -0.58 -0.55 8.28 7.47 1ne9A1 THR 282 HA 0.02 0.12 0.79 -0.75 4.39 4.57 1ne9A1 THR 282 HB -0.09 -0.06 0.09 -0.04 4.32 4.23 1ne9A1 THR 282 HG23 0.11 -0.01 -0.07 -0.04 1.22 1.21 1ne9A1 ASN 283 H -0.02 0.51 -0.36 -0.55 8.53 8.11 1ne9A1 ASN 283 HA -0.03 0.08 0.30 -0.75 4.76 4.35 1ne9A1 ASN 283 HB2 -0.03 0.10 -0.06 -0.04 2.88 2.85 1ne9A1 ASN 283 HB3 -0.03 -0.09 0.15 -0.04 2.79 2.78 1ne9A1 ASN 283 HD21 -0.00 -0.04 -0.08 -0.04 7.03 6.87 1ne9A1 ASN 283 HD22 -0.01 -0.00 -0.22 -0.04 7.74 7.47 1ne9A1 THR 284 H -0.08 0.58 -0.12 -0.55 8.28 8.11 1ne9A1 THR 284 HA -0.09 0.09 0.53 -0.75 4.39 4.17 1ne9A1 THR 284 HB -0.12 -0.06 -0.01 -0.04 4.32 4.09 1ne9A1 THR 284 HG23 -0.09 -0.06 -0.27 -0.04 1.22 0.76 1ne9A1 ASP 285 H -0.06 0.17 0.18 -0.55 8.40 8.13 1ne9A1 ASP 285 HA -0.03 0.05 0.41 -0.75 4.63 4.31 1ne9A1 ASP 285 HB2 -0.06 0.17 0.31 -0.04 2.71 3.10 1ne9A1 ASP 285 HB3 -0.04 -0.12 0.06 -0.04 2.70 2.55 1ne9A1 LEU 286 H -0.03 0.59 0.28 -0.55 8.37 8.66 1ne9A1 LEU 286 HA 0.03 0.23 1.24 -0.75 4.35 5.10 1ne9A1 LEU 286 HB2 -0.04 -0.02 -0.00 -0.04 1.64 1.54 1ne9A1 LEU 286 HB3 -0.01 -0.04 -0.06 -0.04 1.64 1.49 1ne9A1 LEU 286 HG -0.03 0.00 -0.16 -0.04 1.64 1.41 1ne9A1 LEU 286 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 1ne9A1 LEU 286 HD23 0.00 0.03 -0.13 -0.04 0.89 0.75 1ne9A1 TYR 287 H 0.11 0.63 0.33 -0.55 8.29 8.81 1ne9A1 TYR 287 HA -0.01 0.20 1.00 -0.75 4.56 5.00 1ne9A1 TYR 287 HB2 -0.03 0.04 0.01 -0.04 3.06 3.04 1ne9A1 TYR 287 HB3 0.00 -0.04 0.22 -0.04 2.98 3.12 1ne9A1 TYR 287 HD2 -0.01 0.01 -0.04 -0.04 7.15 7.08 1ne9A1 TYR 287 HE2 -0.09 -0.03 -0.18 -0.04 6.85 6.51 1ne9A1 ASP 288 H -0.21 0.79 0.31 -0.55 8.40 8.74 1ne9A1 ASP 288 HA -0.15 0.12 0.91 -0.75 4.63 4.75 1ne9A1 ASP 288 HB2 -0.20 0.01 -0.03 -0.04 2.71 2.45 1ne9A1 ASP 288 HB3 -0.21 -0.01 0.19 -0.04 2.70 2.64 1ne9A1 LEU 289 H -0.09 0.74 0.38 -0.55 8.37 8.86 1ne9A1 LEU 289 HA 0.11 0.04 0.72 -0.75 4.35 4.46 1ne9A1 LEU 289 HB2 0.08 0.14 0.17 -0.04 1.64 1.99 1ne9A1 LEU 289 HB3 0.25 -0.04 0.16 -0.04 1.64 1.97 1ne9A1 LEU 289 HG -0.04 -0.05 -0.03 -0.04 1.64 1.48 1ne9A1 LEU 289 HD13 0.08 0.00 -0.09 -0.04 0.93 0.88 1ne9A1 LEU 289 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 1ne9A1 GLY 290 H 0.02 -0.06 -0.29 -0.55 8.43 7.55 1ne9A1 GLY 290 HA2 0.12 -0.02 0.26 -0.51 4.01 3.86 1ne9A1 GLY 290 HA3 0.20 0.24 0.60 -0.51 4.01 4.54 1ne9A1 GLY 291 H 0.12 0.11 0.16 -0.55 8.43 8.28 1ne9A1 GLY 291 HA2 0.04 0.33 0.63 -0.51 4.01 4.50 1ne9A1 GLY 291 HA3 0.07 0.01 0.38 -0.51 4.01 3.96 1ne9A1 ILE 292 H 0.05 0.53 0.25 -0.55 8.25 8.53 1ne9A1 ILE 292 HA 0.11 0.09 0.66 -0.75 4.18 4.28 1ne9A1 ILE 292 HB 0.14 -0.14 0.01 -0.04 1.89 1.86 1ne9A1 ILE 292 HG12 0.06 0.11 -0.31 -0.04 1.49 1.31 1ne9A1 ILE 292 HG13 0.03 -0.03 -0.42 -0.04 1.21 0.75 1ne9A1 ILE 292 HG23 0.20 0.02 -0.36 -0.04 0.93 0.75 1ne9A1 ILE 292 HD13 0.11 0.02 -0.33 -0.04 0.88 0.64 1ne9A1 GLU 293 H 0.07 0.01 0.17 -0.55 8.60 8.31 1ne9A1 GLU 293 HA 0.02 0.21 0.67 -0.75 4.29 4.44 1ne9A1 GLU 293 HB2 0.03 -0.09 0.14 -0.04 2.09 2.12 1ne9A1 GLU 293 HB3 0.02 0.05 0.06 -0.04 1.99 2.08 1ne9A1 GLU 293 HG2 0.03 0.11 0.00 -0.04 2.34 2.44 1ne9A1 GLU 293 HG3 0.05 -0.09 0.06 -0.04 2.34 2.32 1ne9A1 SER 294 H 0.01 0.10 0.15 -0.55 8.46 8.18 1ne9A1 SER 294 HA -0.06 0.18 0.46 -0.75 4.49 4.31 1ne9A1 SER 294 HB2 -0.08 0.02 0.00 -0.04 3.95 3.85 1ne9A1 SER 294 HB3 -0.04 0.18 -0.20 -0.04 3.93 3.83 1ne9A1 GLU 295 H -0.17 0.23 0.03 -0.55 8.60 8.13 1ne9A1 GLU 295 HA -0.91 0.13 0.54 -0.75 4.29 3.30 1ne9A1 GLU 295 HB2 -0.18 0.03 0.08 -0.04 2.09 1.98 1ne9A1 GLU 295 HB3 -0.21 -0.01 0.20 -0.04 1.99 1.92 1ne9A1 GLU 295 HG2 -0.34 -0.03 0.11 -0.04 2.34 2.03 1ne9A1 GLU 295 HG3 -0.38 0.07 0.02 -0.04 2.34 2.00 1ne9A1 SER 296 H -0.47 0.56 -0.12 -0.55 8.46 7.88 1ne9A1 SER 296 HA -0.25 0.22 0.77 -0.75 4.49 4.48 1ne9A1 SER 296 HB2 -0.13 0.12 -0.21 -0.04 3.95 3.70 1ne9A1 SER 296 HB3 -0.09 -0.03 -0.08 -0.04 3.93 3.69 1ne9A1 THR 297 H 0.02 0.24 0.11 -0.55 8.28 8.10 1ne9A1 THR 297 HA 0.26 0.13 0.38 -0.75 4.39 4.40 1ne9A1 THR 297 HB 0.09 0.05 0.09 -0.04 4.32 4.51 1ne9A1 THR 297 HG23 0.11 0.02 0.02 -0.04 1.22 1.33 1ne9A1 ASP 298 H 0.03 -0.02 -0.61 -0.55 8.40 7.25 1ne9A1 ASP 298 HA 0.05 0.16 0.52 -0.75 4.63 4.60 1ne9A1 ASP 298 HB2 0.01 -0.03 -0.05 -0.04 2.71 2.60 1ne9A1 ASP 298 HB3 0.02 0.04 0.06 -0.04 2.70 2.78 1ne9A1 ASP 299 H 0.09 0.51 -0.29 -0.55 8.40 8.17 1ne9A1 ASP 299 HA 0.07 0.15 0.80 -0.75 4.63 4.90 1ne9A1 ASP 299 HB2 0.04 0.01 0.13 -0.04 2.71 2.85 1ne9A1 ASP 299 HB3 0.15 0.21 0.36 -0.04 2.70 3.38 1ne9A1 SER 300 H 0.08 0.27 0.15 -0.55 8.46 8.41 1ne9A1 SER 300 HA 0.12 0.11 0.34 -0.75 4.49 4.30 1ne9A1 SER 300 HB2 0.08 0.04 0.05 -0.04 3.95 4.07 1ne9A1 SER 300 HB3 0.07 0.08 0.11 -0.04 3.93 4.15 1ne9A1 LEU 301 H 0.12 0.03 -0.17 -0.55 8.37 7.80 1ne9A1 LEU 301 HA 0.20 0.13 0.44 -0.75 4.35 4.37 1ne9A1 LEU 301 HB2 0.13 -0.23 0.16 -0.04 1.64 1.66 1ne9A1 LEU 301 HB3 0.16 0.24 0.08 -0.04 1.64 2.07 1ne9A1 LEU 301 HG 0.06 -0.08 0.06 -0.04 1.64 1.64 1ne9A1 LEU 301 HD13 0.06 0.04 -0.02 -0.04 0.93 0.97 1ne9A1 LEU 301 HD23 0.08 0.05 0.02 -0.04 0.89 0.99 1ne9A1 TYR 302 H 0.25 0.01 -0.16 -0.55 8.29 7.84 1ne9A1 TYR 302 HA 0.11 0.07 0.36 -0.75 4.56 4.35 1ne9A1 TYR 302 HB2 0.04 0.02 0.23 -0.04 3.06 3.31 1ne9A1 TYR 302 HB3 0.04 0.21 0.26 -0.04 2.98 3.45 1ne9A1 TYR 302 HD2 0.00 0.02 -0.27 -0.04 7.15 6.87 1ne9A1 TYR 302 HE2 -0.14 0.03 -0.16 -0.04 6.85 6.53 1ne9A1 VAL 303 H 0.20 0.56 -0.06 -0.55 8.24 8.39 1ne9A1 VAL 303 HA -0.07 0.01 0.28 -0.75 4.13 3.60 1ne9A1 VAL 303 HB 0.16 0.04 0.08 -0.04 2.12 2.36 1ne9A1 VAL 303 HG13 0.12 -0.01 -0.10 -0.04 0.97 0.93 1ne9A1 VAL 303 HG23 0.16 0.06 0.01 -0.04 0.95 1.13 1ne9A1 PHE 304 H 0.29 0.47 -0.25 -0.55 8.34 8.30 1ne9A1 PHE 304 HA 0.18 0.01 0.41 -0.75 4.62 4.46 1ne9A1 PHE 304 HB2 0.16 -0.01 0.10 -0.04 3.15 3.36 1ne9A1 PHE 304 HB3 0.16 0.10 0.18 -0.04 3.06 3.46 1ne9A1 PHE 304 HD2 0.33 0.02 -0.05 -0.04 7.28 7.54 1ne9A1 PHE 304 HE2 0.35 -0.03 -0.13 -0.04 7.38 7.52 1ne9A1 PHE 304 HZ 0.13 0.05 -0.18 -0.04 7.32 7.28 1ne9A1 LYS 305 H 0.24 0.66 0.02 -0.55 8.42 8.78 1ne9A1 LYS 305 HA 0.00 -0.00 0.43 -0.75 4.32 3.99 1ne9A1 LYS 305 HB2 0.14 0.04 0.06 -0.04 1.87 2.07 1ne9A1 LYS 305 HB3 0.13 -0.07 0.03 -0.04 1.79 1.84 1ne9A1 LYS 305 HG2 0.35 -0.06 0.02 -0.04 1.46 1.73 1ne9A1 LYS 305 HG3 0.42 0.05 0.11 -0.04 1.46 2.00 1ne9A1 LYS 305 HD2 0.20 -0.06 -0.18 -0.04 1.69 1.61 1ne9A1 LYS 305 HD3 0.20 -0.03 -0.20 -0.04 1.68 1.61 1ne9A1 LYS 305 HE2 0.41 -0.00 0.05 -0.04 2.99 3.41 1ne9A1 LYS 305 HE3 0.29 -0.16 0.02 -0.04 2.99 3.10 1ne9A1 HIS 306 H -0.11 0.73 -0.30 -0.55 8.41 8.18 1ne9A1 HIS 306 HA -0.19 0.23 0.39 -0.75 4.63 4.31 1ne9A1 HIS 306 HB2 -1.20 -0.03 -0.01 -0.04 3.26 1.98 1ne9A1 HIS 306 HB3 -0.46 0.06 -0.01 -0.04 3.20 2.74 1ne9A1 HIS 306 HD2 -0.13 -0.05 -0.11 -0.04 6.97 6.63 1ne9A1 HIS 306 HE1 0.06 0.08 0.05 -0.04 7.75 7.90 1ne9A1 VAL 307 H -0.26 0.43 -0.49 -0.55 8.24 7.36 1ne9A1 VAL 307 HA -0.49 -0.01 0.38 -0.75 4.13 3.24 1ne9A1 VAL 307 HB -0.90 0.17 0.11 -0.04 2.12 1.46 1ne9A1 VAL 307 HG13 -1.32 -0.04 -0.10 -0.04 0.97 -0.54 1ne9A1 VAL 307 HG23 -0.27 0.04 0.07 -0.04 0.95 0.75 1ne9A1 PHE 308 H -0.18 0.31 -0.31 -0.55 8.34 7.60 1ne9A1 PHE 308 HA -0.32 0.14 0.74 -0.75 4.62 4.43 1ne9A1 PHE 308 HB2 -0.10 0.08 0.02 -0.04 3.15 3.12 1ne9A1 PHE 308 HB3 0.05 -0.05 0.03 -0.04 3.06 3.05 1ne9A1 PHE 308 HD2 -0.42 0.07 -0.05 -0.04 7.28 6.84 1ne9A1 PHE 308 HE2 -0.54 -0.02 -0.09 -0.04 7.38 6.70 1ne9A1 PHE 308 HZ -0.30 -0.05 0.02 -0.04 7.32 6.95 1ne9A1 VAL 309 H -0.03 0.35 -0.19 -0.55 8.24 7.82 1ne9A1 VAL 309 HA 0.11 0.08 0.87 -0.75 4.13 4.44 1ne9A1 VAL 309 HB 0.09 0.03 -0.02 -0.04 2.12 2.18 1ne9A1 VAL 309 HG13 0.09 0.01 -0.24 -0.04 0.97 0.79 1ne9A1 VAL 309 HG23 0.13 -0.04 -0.45 -0.04 0.95 0.55 1ne9A1 LYS 310 H 0.04 0.11 0.03 -0.55 8.42 8.06 1ne9A1 LYS 310 HA -0.13 0.20 0.69 -0.75 4.32 4.32 1ne9A1 LYS 310 HB2 0.03 -0.02 0.07 -0.04 1.87 1.91 1ne9A1 LYS 310 HB3 0.02 -0.06 0.05 -0.04 1.79 1.75 1ne9A1 LYS 310 HG2 -0.08 0.07 -0.10 -0.04 1.46 1.31 1ne9A1 LYS 310 HG3 -0.05 -0.09 0.01 -0.04 1.46 1.29 1ne9A1 LYS 310 HD2 -0.24 -0.11 0.02 -0.04 1.69 1.31 1ne9A1 LYS 310 HD3 -0.77 0.24 -0.08 -0.04 1.68 1.03 1ne9A1 LYS 310 HE2 -0.51 -0.03 -0.06 -0.04 2.99 2.35 1ne9A1 LYS 310 HE3 -0.35 0.14 -0.02 -0.04 2.99 2.73 1ne9A1 ASP 311 H 0.08 -0.03 -0.03 -0.55 8.40 7.87 1ne9A1 ASP 311 HA 0.07 0.01 0.43 -0.75 4.63 4.39 1ne9A1 ASP 311 HB2 0.07 0.05 0.05 -0.04 2.71 2.84 1ne9A1 ASP 311 HB3 0.05 0.02 0.11 -0.04 2.70 2.85 1ne9A1 ALA 312 H 0.06 0.01 0.14 -0.55 8.40 8.06 1ne9A1 ALA 312 HA 0.10 0.11 0.41 -0.75 4.34 4.21 1ne9A1 ALA 312 HB3 0.04 -0.02 0.10 -0.04 1.41 1.49 1ne9A1 PRO 313 HA 0.04 0.09 0.47 -0.51 4.44 4.52 1ne9A1 PRO 313 HB2 -0.01 -0.04 -0.13 -0.04 2.28 2.05 1ne9A1 PRO 313 HB3 0.03 0.00 -0.23 -0.04 2.02 1.79 1ne9A1 PRO 313 HG2 0.06 -0.09 -0.05 -0.04 2.03 1.91 1ne9A1 PRO 313 HG3 0.21 0.11 -0.07 -0.04 2.03 2.25 1ne9A1 PRO 313 HD2 0.03 0.02 0.15 -0.04 3.68 3.83 1ne9A1 PRO 313 HD3 0.13 0.17 0.17 -0.04 3.65 4.07 1ne9A1 ARG 314 H -0.08 0.56 0.37 -0.55 8.46 8.76 1ne9A1 ARG 314 HA -0.05 0.06 0.61 -0.75 4.34 4.21 1ne9A1 ARG 314 HB2 -0.27 -0.00 0.11 -0.04 1.90 1.70 1ne9A1 ARG 314 HB3 -0.11 -0.03 -0.04 -0.04 1.80 1.58 1ne9A1 ARG 314 HG2 0.01 0.02 0.01 -0.04 1.67 1.68 1ne9A1 ARG 314 HG3 -0.01 0.02 0.10 -0.04 1.67 1.74 1ne9A1 ARG 314 HD2 0.08 -0.03 -0.05 -0.04 3.22 3.18 1ne9A1 ARG 314 HD3 0.15 -0.02 -0.05 -0.04 3.22 3.26 1ne9A1 GLU 315 H -0.04 0.16 0.16 -0.55 8.60 8.32 1ne9A1 GLU 315 HA -0.17 0.34 0.91 -0.75 4.29 4.61 1ne9A1 GLU 315 HB2 -0.04 0.03 -0.05 -0.04 2.09 1.99 1ne9A1 GLU 315 HB3 0.05 -0.07 0.16 -0.04 1.99 2.08 1ne9A1 GLU 315 HG2 0.02 0.17 -0.20 -0.04 2.34 2.28 1ne9A1 GLU 315 HG3 -0.06 -0.02 -0.09 -0.04 2.34 2.13 1ne9A1 TYR 316 H -0.14 0.60 0.20 -0.55 8.29 8.40 1ne9A1 TYR 316 HA 0.09 0.16 0.61 -0.75 4.56 4.66 1ne9A1 TYR 316 HB2 0.03 -0.00 0.10 -0.04 3.06 3.14 1ne9A1 TYR 316 HB3 0.05 0.09 0.15 -0.04 2.98 3.23 1ne9A1 TYR 316 HD2 -0.00 0.04 -0.35 -0.04 7.15 6.80 1ne9A1 TYR 316 HE2 -0.09 -0.01 -0.20 -0.04 6.85 6.51 1ne9A1 ILE 317 H 0.26 0.60 0.19 -0.55 8.25 8.75 1ne9A1 ILE 317 HA 0.33 -0.11 0.34 -0.75 4.18 3.98 1ne9A1 ILE 317 HB 0.26 0.06 -0.06 -0.04 1.89 2.11 1ne9A1 ILE 317 HG12 -0.46 0.00 -0.14 -0.04 1.49 0.85 1ne9A1 ILE 317 HG13 -0.09 0.03 -0.16 -0.04 1.21 0.95 1ne9A1 ILE 317 HG23 0.10 0.06 -0.09 -0.04 0.93 0.96 1ne9A1 ILE 317 HD13 -0.11 -0.04 0.00 -0.04 0.88 0.69 1ne9A1 GLY 318 H 0.17 0.04 -0.39 -0.55 8.43 7.71 1ne9A1 GLY 318 HA2 0.10 -0.01 0.24 -0.51 4.01 3.83 1ne9A1 GLY 318 HA3 0.08 0.28 0.76 -0.51 4.01 4.62 1ne9A1 GLU 319 H 0.04 0.49 0.32 -0.55 8.60 8.90 1ne9A1 GLU 319 HA -0.00 0.19 0.77 -0.75 4.29 4.49 1ne9A1 GLU 319 HB2 0.06 -0.00 0.13 -0.04 2.09 2.23 1ne9A1 GLU 319 HB3 0.07 0.01 -0.09 -0.04 1.99 1.93 1ne9A1 GLU 319 HG2 0.13 -0.01 -0.12 -0.04 2.34 2.30 1ne9A1 GLU 319 HG3 0.08 -0.00 -0.01 -0.04 2.34 2.37 1ne9A1 ILE 320 H -0.31 0.73 0.33 -0.55 8.25 8.45 1ne9A1 ILE 320 HA -0.24 0.13 0.82 -0.75 4.18 4.13 1ne9A1 ILE 320 HB -1.46 0.03 0.23 -0.04 1.89 0.65 1ne9A1 ILE 320 HG12 -0.31 -0.03 -0.18 -0.04 1.49 0.92 1ne9A1 ILE 320 HG13 -0.24 0.09 -0.21 -0.04 1.21 0.81 1ne9A1 ILE 320 HG23 -0.61 -0.02 -0.18 -0.04 0.93 0.08 1ne9A1 ILE 320 HD13 -0.13 -0.02 -0.08 -0.04 0.88 0.62 1ne9A1 ASP 321 H -0.07 0.88 0.26 -0.55 8.40 8.92 1ne9A1 ASP 321 HA -0.07 0.25 1.06 -0.75 4.63 5.12 1ne9A1 ASP 321 HB2 0.05 0.07 0.11 -0.04 2.71 2.90 1ne9A1 ASP 321 HB3 -0.00 -0.04 -0.18 -0.04 2.70 2.43 1ne9A1 LYS 322 H 0.07 0.80 0.29 -0.55 8.42 9.02 1ne9A1 LYS 322 HA 0.05 0.15 0.73 -0.75 4.32 4.50 1ne9A1 LYS 322 HB2 0.40 0.01 0.03 -0.04 1.87 2.27 1ne9A1 LYS 322 HB3 0.16 -0.08 0.23 -0.04 1.79 2.05 1ne9A1 LYS 322 HG2 0.09 -0.04 -0.09 -0.04 1.46 1.38 1ne9A1 LYS 322 HG3 0.01 0.05 -0.27 -0.04 1.46 1.20 1ne9A1 LYS 322 HD2 -0.20 0.08 -0.03 -0.04 1.69 1.49 1ne9A1 LYS 322 HD3 -0.01 -0.04 -0.08 -0.04 1.68 1.51 1ne9A1 LYS 322 HE2 -0.02 -0.06 -0.11 -0.04 2.99 2.77 1ne9A1 LYS 322 HE3 -0.08 0.05 -0.08 -0.04 2.99 2.84 1ne9A1 VAL 323 H -0.15 0.28 0.04 -0.55 8.24 7.86 1ne9A1 VAL 323 HA -0.21 0.04 0.59 -0.75 4.13 3.79 1ne9A1 VAL 323 HB -0.21 0.06 0.10 -0.04 2.12 2.03 1ne9A1 VAL 323 HG13 -0.16 -0.00 -0.27 -0.04 0.97 0.50 1ne9A1 VAL 323 HG23 -0.88 0.02 -0.06 -0.04 0.95 -0.01 1ne9A1 LEU 324 H 0.01 0.48 0.22 -0.55 8.37 8.53 1ne9A1 LEU 324 HA 0.00 0.16 0.78 -0.75 4.35 4.54 1ne9A1 LEU 324 HB2 0.06 0.05 -0.13 -0.04 1.64 1.57 1ne9A1 LEU 324 HB3 0.04 -0.02 -0.04 -0.04 1.64 1.57 1ne9A1 LEU 324 HG 0.00 0.08 -0.31 -0.04 1.64 1.37 1ne9A1 LEU 324 HD13 0.02 -0.03 -0.25 -0.04 0.93 0.63 1ne9A1 LEU 324 HD23 0.01 0.02 -0.24 -0.04 0.89 0.64 1ne9A1 ASP 325 H 0.16 0.51 0.25 -0.55 8.40 8.77 1ne9A1 ASP 325 HA 0.08 0.26 0.93 -0.75 4.63 5.15 1ne9A1 ASP 325 HB2 0.13 0.17 0.04 -0.04 2.71 3.01 1ne9A1 ASP 325 HB3 0.24 -0.09 0.28 -0.04 2.70 3.09 1ne9A1 PRO 326 HA 0.13 0.09 0.35 -0.51 4.44 4.51 1ne9A1 PRO 326 HB2 0.05 0.01 -0.01 -0.04 2.28 2.29 1ne9A1 PRO 326 HB3 0.05 0.07 0.04 -0.04 2.02 2.14 1ne9A1 PRO 326 HG2 0.02 0.06 0.03 -0.04 2.03 2.10 1ne9A1 PRO 326 HG3 0.01 0.12 -0.07 -0.04 2.03 2.06 1ne9A1 PRO 326 HD2 0.05 0.03 0.17 -0.04 3.68 3.88 1ne9A1 PRO 326 HD3 0.04 0.51 0.00 -0.04 3.65 4.16 1ne9A1 GLU 327 H 0.07 0.14 -0.16 -0.55 8.60 8.11 1ne9A1 GLU 327 HA 0.05 0.14 0.46 -0.75 4.29 4.19 1ne9A1 GLU 327 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 1ne9A1 GLU 327 HB3 0.03 -0.03 0.06 -0.04 1.99 2.01 1ne9A1 GLU 327 HG2 0.01 0.01 -0.17 -0.04 2.34 2.15 1ne9A1 GLU 327 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 1ne9A1 VAL 328 H 0.07 0.10 -0.13 -0.55 8.24 7.73 1ne9A1 VAL 328 HA -0.07 0.09 0.43 -0.75 4.13 3.82 1ne9A1 VAL 328 HB 0.05 0.07 0.10 -0.04 2.12 2.30 1ne9A1 VAL 328 HG13 -0.44 0.01 -0.09 -0.04 0.97 0.40 1ne9A1 VAL 328 HG23 -0.00 -0.01 0.02 -0.04 0.95 0.92 1ne9A1 TYR 329 H 0.26 0.51 -0.18 -0.55 8.29 8.33 1ne9A1 TYR 329 HA 0.24 0.00 0.32 -0.75 4.56 4.37 1ne9A1 TYR 329 HB2 0.29 0.07 0.04 -0.04 3.06 3.42 1ne9A1 TYR 329 HB3 0.12 0.06 0.09 -0.04 2.98 3.22 1ne9A1 TYR 329 HD2 0.21 0.00 -0.15 -0.04 7.15 7.17 1ne9A1 TYR 329 HE2 0.10 -0.01 -0.14 -0.04 6.85 6.75 1ne9A1 ALA 330 H 0.15 0.48 -0.17 -0.55 8.40 8.31 1ne9A1 ALA 330 HA -0.02 0.13 0.41 -0.75 4.34 4.11 1ne9A1 ALA 330 HB3 0.05 -0.00 0.11 -0.04 1.41 1.52 1ne9A1 GLU 331 H -0.05 0.23 -0.47 -0.55 8.60 7.77 1ne9A1 GLU 331 HA -0.05 0.02 0.47 -0.75 4.29 3.98 1ne9A1 GLU 331 HB2 -0.10 0.08 0.21 -0.04 2.09 2.24 1ne9A1 GLU 331 HB3 -0.08 -0.05 -0.03 -0.04 1.99 1.79 1ne9A1 GLU 331 HG2 -0.03 -0.04 0.01 -0.04 2.34 2.23 1ne9A1 GLU 331 HG3 -0.03 0.10 0.03 -0.04 2.34 2.40 1ne9A1 LEU 332 H -0.20 0.51 -0.01 -0.55 8.37 8.13 1ne9A1 LEU 332 HA -0.10 0.11 0.62 -0.75 4.35 4.23 1ne9A1 LEU 332 HB2 -0.35 0.02 0.02 -0.04 1.64 1.29 1ne9A1 LEU 332 HB3 -0.16 -0.03 0.07 -0.04 1.64 1.48 1ne9A1 LEU 332 HG -0.30 0.06 0.02 -0.04 1.64 1.38 1ne9A1 LEU 332 HD13 -0.57 -0.04 -0.05 -0.04 0.93 0.23 1ne9A1 LEU 332 HD23 -0.13 0.00 -0.08 -0.04 0.89 0.65 1ne9A1 VAL 333 H -0.23 0.58 -0.15 -0.55 8.24 7.89 1ne9A1 VAL 333 HA -0.09 0.17 1.00 -0.75 4.13 4.45 1ne9A1 VAL 333 HB -1.02 0.02 0.04 -0.04 2.12 1.12 1ne9A1 VAL 333 HG13 -0.12 -0.01 -0.18 -0.04 0.97 0.61 1ne9A1 VAL 333 HG23 -0.07 -0.02 -0.22 -0.04 0.95 0.59 1ne9A1 LYS 334 H -0.10 0.30 0.15 -0.55 8.42 8.21 1ne9A1 LYS 334 HA -0.15 0.15 0.73 -0.75 4.32 4.30 1ne9A1 LYS 334 HB2 -0.55 -0.01 -0.07 -0.04 1.87 1.20 1ne9A1 LYS 334 HB3 -0.28 -0.13 0.05 -0.04 1.79 1.38 1ne9A1 LYS 334 HG2 -0.11 0.08 -0.01 -0.04 1.46 1.38 1ne9A1 LYS 334 HG3 -0.11 0.08 -0.53 -0.04 1.46 0.86 1ne9A1 LYS 334 HD2 -0.05 -0.04 -0.07 -0.04 1.69 1.48 1ne9A1 LYS 334 HD3 -0.10 -0.11 -0.02 -0.04 1.68 1.41 1ne9A1 LYS 334 HE2 -0.03 -0.12 -0.01 -0.04 2.99 2.80 1ne9A1 LYS 334 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1ne9A1 ASP 335 H -0.14 0.15 0.05 -0.55 8.40 7.90 1ne9A1 ASP 335 HA -0.07 0.15 0.28 -0.75 4.63 4.23 1ne9A1 ASP 335 HB2 -0.07 -0.03 0.12 -0.04 2.71 2.69 1ne9A1 ASP 335 HB3 -0.04 0.15 0.19 -0.04 2.70 2.95