============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. PHE 2 1.000 -17.260 -83.570 -23.279 -99.200 -91.000 TRP 5 1.040 -15.184 -80.191 -17.516 -99.200 -91.000 TRP6 5 1.020 -16.342 -79.053 -19.231 -99.200 -91.000 PHE 6 1.000 -22.068 -81.394 -21.856 -99.200 -91.000 HIS 7 0.900 -24.040 -86.100 -17.763 -99.200 -91.000 TYR 20 0.840 -40.049 -82.841 -16.310 -99.200 -91.000 HIS 26 0.900 -31.994 -83.446 -19.953 -99.200 -91.000 TRP 28 1.040 -32.949 -74.934 -21.649 -99.200 -91.000 TRP6 28 1.020 -30.722 -74.417 -22.241 -99.200 -91.000 HIS 31 0.900 -24.642 -69.339 -15.666 -99.200 -91.000 PHE 33 1.000 -34.711 -68.464 -20.875 -99.200 -91.000 HIS 51 0.900 -32.937 -66.281 -43.292 -99.200 -91.000 PHE 56 1.000 -46.097 -71.744 -40.156 -99.200 -91.000 HIS 71 0.900 -40.556 -85.043 -43.386 -99.200 -91.000 PHE 75 1.000 -38.141 -86.858 -39.106 -99.200 -91.000 TYR 80 0.840 -42.437 -88.410 -27.446 -99.200 -91.000 TRP 81 1.040 -48.184 -90.872 -33.578 -99.200 -91.000 TRP6 81 1.020 -49.041 -89.636 -35.394 -99.200 -91.000 HIS 84 0.900 -57.209 -91.372 -25.754 -99.200 -91.000 TYR 105 0.840 -42.176 -77.273 -46.337 -99.200 -91.000 PHE 108 1.000 -43.746 -72.146 -45.994 -99.200 -91.000 TRP 111 1.040 -49.114 -68.028 -45.748 -99.200 -91.000 TRP6 111 1.020 -47.420 -67.888 -44.118 -99.200 -91.000 HIS 115 0.900 -43.648 -63.119 -61.411 -99.200 -91.000 PHE 122 1.000 -41.922 -67.191 -44.760 -99.200 -91.000 TYR 123 0.840 -35.534 -66.591 -37.594 -99.200 -91.000 PHE 129 1.000 -41.936 -81.874 -27.733 -99.200 -91.000 TYR 131 0.840 -40.350 -93.222 -27.852 -99.200 -91.000 HIS 135 0.900 -27.349 -95.795 -24.945 -99.200 -91.000 PHE 148 1.000 -35.401 -78.437 -35.183 -99.200 -91.000 HIS 152 0.900 -38.923 -75.124 -42.676 -99.200 -91.000 HIS 155 0.900 -34.862 -69.801 -52.591 -99.200 -91.000 TYR 172 0.840 -26.887 -73.030 -40.044 -99.200 -91.000 PHE 175 1.000 -25.233 -69.454 -33.955 -99.200 -91.000 PHE 176 1.000 -22.208 -73.526 -36.099 -99.200 -91.000 TYR 183 0.840 -17.200 -73.649 -39.324 -99.200 -91.000 TRP 191 1.040 -25.733 -94.110 -46.411 -99.200 -91.000 TRP6 191 1.020 -23.967 -94.115 -47.977 -99.200 -91.000 PHE 194 1.000 -35.379 -83.159 -43.373 -99.200 -91.000 TYR 199 0.840 -27.681 -80.361 -52.468 -99.200 -91.000 PHE 203 1.000 -21.839 -75.424 -41.347 -99.200 -91.000 HIS 219 0.900 -31.441 -81.046 -44.231 -99.200 -91.000 PHE 225 1.000 -40.297 -82.146 -47.961 -99.200 -91.000 PHE 229 1.000 -46.800 -81.204 -47.513 -99.200 -91.000 PHE 233 1.000 -42.903 -70.031 -59.514 -99.200 -91.000 HIS 240 0.900 -50.620 -71.121 -62.430 -99.200 -91.000 TYR 242 0.840 -45.787 -78.905 -58.794 -99.200 -91.000 HIS 244 0.900 -36.924 -74.996 -58.411 -99.200 -91.000 TYR 248 0.840 -31.272 -72.142 -44.051 -99.200 -91.000 HIS 262 0.900 -14.796 -71.766 -27.265 -99.200 -91.000 HIS 277 0.900 -23.872 -61.245 -14.746 -99.200 -91.000 PHE 286 1.000 -8.723 -57.731 2.974 -99.200 -91.000 PHE 309 1.000 -18.361 -52.795 -21.630 -99.200 -91.000 HIS 312 0.900 -23.694 -59.516 -10.224 -99.200 -91.000 TYR 324 0.840 -10.709 -62.807 -7.127 -99.200 -91.000 TYR 325 0.840 -14.713 -72.816 -7.721 -99.200 -91.000 TRP 327 1.040 -18.938 -63.720 -9.880 -99.200 -91.000 TRP6 327 1.020 -21.207 -64.039 -10.488 -99.200 -91.000 TRP 386 1.040 -11.507 -72.534 -36.334 -99.200 -91.000 TRP6 386 1.020 -12.162 -73.730 -38.260 -99.200 -91.000 PHE 415 1.000 -12.726 -92.162 -46.092 -99.200 -91.000 TRP 417 1.040 -16.343 -93.875 -50.190 -99.200 -91.000 TRP6 417 1.020 -18.313 -92.602 -49.894 -99.200 -91.000 TYR 455 0.840 -17.762 -88.142 -54.592 -99.200 -91.000 TYR 458 0.840 -12.965 -84.561 -44.378 -99.200 -91.000 TYR 463 0.840 -21.105 -87.012 -28.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nj1A1 GLU 19 HA 0.10 -0.02 0.20 -0.75 4.29 3.82 1nj1A1 GLU 19 HB2 0.09 0.04 -0.05 -0.04 2.09 2.12 1nj1A1 GLU 19 HB3 0.07 0.02 0.06 -0.04 1.99 2.09 1nj1A1 GLU 19 HG2 0.07 0.02 0.08 -0.04 2.34 2.46 1nj1A1 GLU 19 HG3 0.12 -0.15 0.07 -0.04 2.34 2.33 1nj1A1 PHE 20 H 0.24 0.25 0.08 -0.55 8.34 8.36 1nj1A1 PHE 20 HA 0.15 0.12 0.41 -0.75 4.62 4.55 1nj1A1 PHE 20 HB2 -0.01 0.14 -0.05 -0.04 3.15 3.19 1nj1A1 PHE 20 HB3 0.06 -0.03 0.08 -0.04 3.06 3.13 1nj1A1 PHE 20 HD2 0.04 0.03 -0.04 -0.04 7.28 7.27 1nj1A1 PHE 20 HE2 0.01 0.06 -0.04 -0.04 7.38 7.36 1nj1A1 PHE 20 HZ -0.60 0.03 -0.05 -0.04 7.32 6.66 1nj1A1 SER 21 H 0.16 0.19 -0.06 -0.55 8.46 8.20 1nj1A1 SER 21 HA -0.12 0.04 0.33 -0.75 4.49 3.98 1nj1A1 SER 21 HB2 0.08 0.01 0.05 -0.04 3.95 4.05 1nj1A1 SER 21 HB3 0.11 0.01 -0.03 -0.04 3.93 3.99 1nj1A1 GLU 22 H 0.09 0.17 -0.33 -0.55 8.60 7.98 1nj1A1 GLU 22 HA 0.04 -0.01 0.35 -0.75 4.29 3.92 1nj1A1 GLU 22 HB2 0.06 -0.01 0.07 -0.04 2.09 2.17 1nj1A1 GLU 22 HB3 0.10 0.13 0.01 -0.04 1.99 2.19 1nj1A1 GLU 22 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 1nj1A1 GLU 22 HG3 0.00 -0.03 0.02 -0.04 2.34 2.30 1nj1A1 TRP 23 H 0.27 0.48 -0.19 -0.55 7.97 7.98 1nj1A1 TRP 23 HA 0.02 -0.02 0.38 -0.75 4.62 4.25 1nj1A1 TRP 23 HB2 0.07 0.03 0.13 -0.04 3.23 3.41 1nj1A1 TRP 23 HB3 0.04 0.10 0.25 -0.04 3.23 3.57 1nj1A1 TRP 23 HD1 0.06 -0.06 0.05 -0.04 7.22 7.23 1nj1A1 TRP 23 HE1 0.06 0.25 0.18 -0.04 10.20 10.64 1nj1A1 TRP 23 HE3 0.10 -0.04 -0.07 -0.04 7.59 7.54 1nj1A1 TRP 23 HZ2 0.08 0.24 0.12 -0.04 7.44 7.84 1nj1A1 TRP 23 HZ3 0.42 -0.06 -0.11 -0.04 7.13 7.34 1nj1A1 TRP 23 HH2 0.15 0.26 -0.01 -0.04 7.19 7.55 1nj1A1 PHE 24 H 0.18 0.75 -0.02 -0.55 8.34 8.69 1nj1A1 PHE 24 HA -0.44 0.04 0.38 -0.75 4.62 3.84 1nj1A1 PHE 24 HB2 -0.79 0.05 0.06 -0.04 3.15 2.43 1nj1A1 PHE 24 HB3 -0.37 0.03 0.17 -0.04 3.06 2.85 1nj1A1 PHE 24 HD2 -0.10 0.02 -0.04 -0.04 7.28 7.12 1nj1A1 PHE 24 HE2 -0.07 0.10 -0.02 -0.04 7.38 7.35 1nj1A1 PHE 24 HZ -0.07 -0.05 -0.07 -0.04 7.32 7.09 1nj1A1 HIS 25 H 0.08 0.63 0.02 -0.55 8.41 8.59 1nj1A1 HIS 25 HA -0.34 -0.05 0.38 -0.75 4.63 3.86 1nj1A1 HIS 25 HB2 -0.09 0.14 0.15 -0.04 3.26 3.42 1nj1A1 HIS 25 HB3 -0.13 -0.06 -0.01 -0.04 3.20 2.96 1nj1A1 HIS 25 HD2 0.02 0.18 0.05 -0.04 6.97 7.18 1nj1A1 HIS 25 HE1 -0.03 -0.01 0.03 -0.04 7.75 7.70 1nj1A1 ASN 26 H -0.13 0.66 -0.22 -0.55 8.53 8.29 1nj1A1 ASN 26 HA -0.13 -0.02 0.56 -0.75 4.76 4.41 1nj1A1 ASN 26 HB2 -0.18 0.20 0.18 -0.04 2.88 3.03 1nj1A1 ASN 26 HB3 -0.13 -0.07 0.04 -0.04 2.79 2.59 1nj1A1 ASN 26 HD21 -0.04 -0.04 0.00 -0.04 7.03 6.91 1nj1A1 ASN 26 HD22 -0.06 -0.05 0.05 -0.04 7.74 7.63 1nj1A1 ILE 27 H -0.59 0.72 0.03 -0.55 8.25 7.85 1nj1A1 ILE 27 HA -0.35 -0.00 0.50 -0.75 4.18 3.57 1nj1A1 ILE 27 HB -1.16 0.07 0.10 -0.04 1.89 0.86 1nj1A1 ILE 27 HG12 -0.37 0.08 -0.13 -0.04 1.49 1.03 1nj1A1 ILE 27 HG13 -0.29 -0.06 -0.14 -0.04 1.21 0.68 1nj1A1 ILE 27 HG23 -0.92 0.05 0.05 -0.04 0.93 0.06 1nj1A1 ILE 27 HD13 -0.19 0.01 0.10 -0.04 0.88 0.76 1nj1A1 LEU 28 H -0.51 0.65 -0.10 -0.55 8.37 7.86 1nj1A1 LEU 28 HA -0.35 0.00 0.36 -0.75 4.35 3.61 1nj1A1 LEU 28 HB2 -0.48 0.14 0.12 -0.04 1.64 1.38 1nj1A1 LEU 28 HB3 -0.44 -0.14 0.05 -0.04 1.64 1.07 1nj1A1 LEU 28 HG -1.07 0.28 -0.01 -0.04 1.64 0.80 1nj1A1 LEU 28 HD13 -1.06 -0.03 -0.11 -0.04 0.93 -0.31 1nj1A1 LEU 28 HD23 -0.55 -0.02 -0.06 -0.04 0.89 0.22 1nj1A1 GLU 29 H -0.24 0.35 -0.40 -0.55 8.60 7.77 1nj1A1 GLU 29 HA -0.13 0.06 0.68 -0.75 4.29 4.15 1nj1A1 GLU 29 HB2 -0.12 -0.07 0.14 -0.04 2.09 2.01 1nj1A1 GLU 29 HB3 -0.13 0.16 0.25 -0.04 1.99 2.23 1nj1A1 GLU 29 HG2 -0.07 0.06 -0.29 -0.04 2.34 1.99 1nj1A1 GLU 29 HG3 -0.07 -0.07 0.01 -0.04 2.34 2.17 1nj1A1 GLU 30 H -0.15 0.78 0.20 -0.55 8.60 8.89 1nj1A1 GLU 30 HA -0.06 -0.02 0.41 -0.75 4.29 3.87 1nj1A1 GLU 30 HB2 -0.10 0.09 0.17 -0.04 2.09 2.21 1nj1A1 GLU 30 HB3 -0.11 0.05 0.08 -0.04 1.99 1.98 1nj1A1 GLU 30 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.29 1nj1A1 GLU 30 HG3 -0.01 -0.07 0.06 -0.04 2.34 2.27 1nj1A1 ALA 31 H -0.12 0.65 -0.09 -0.55 8.40 8.30 1nj1A1 ALA 31 HA 0.00 0.07 0.47 -0.75 4.34 4.12 1nj1A1 ALA 31 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1nj1A1 GLU 32 H -0.05 0.30 -0.89 -0.55 8.60 7.41 1nj1A1 GLU 32 HA -0.04 0.08 0.31 -0.75 4.29 3.89 1nj1A1 GLU 32 HB2 0.07 0.11 -0.07 -0.04 2.09 2.16 1nj1A1 GLU 32 HB3 0.04 -0.18 0.14 -0.04 1.99 1.95 1nj1A1 GLU 32 HG2 -0.02 0.03 0.04 -0.04 2.34 2.34 1nj1A1 GLU 32 HG3 -0.02 0.24 -0.19 -0.04 2.34 2.33 1nj1A1 ILE 33 H -0.12 0.70 0.11 -0.55 8.25 8.40 1nj1A1 ILE 33 HA -0.03 -0.04 0.71 -0.75 4.18 4.07 1nj1A1 ILE 33 HB -0.25 -0.01 0.21 -0.04 1.89 1.80 1nj1A1 ILE 33 HG12 -0.18 0.00 -0.13 -0.04 1.49 1.14 1nj1A1 ILE 33 HG13 -0.10 0.03 -0.32 -0.04 1.21 0.78 1nj1A1 ILE 33 HG23 -0.21 -0.02 -0.12 -0.04 0.93 0.55 1nj1A1 ILE 33 HD13 -0.15 0.01 -0.12 -0.04 0.88 0.58 1nj1A1 ILE 34 H -0.26 0.35 0.21 -0.55 8.25 8.00 1nj1A1 ILE 34 HA -0.25 0.26 1.01 -0.75 4.18 4.45 1nj1A1 ILE 34 HB -0.45 0.01 -0.02 -0.04 1.89 1.38 1nj1A1 ILE 34 HG12 -0.45 -0.00 -0.03 -0.04 1.49 0.97 1nj1A1 ILE 34 HG13 -0.39 -0.03 -0.44 -0.04 1.21 0.31 1nj1A1 ILE 34 HG23 -0.99 -0.02 -0.24 -0.04 0.93 -0.36 1nj1A1 ILE 34 HD13 -0.52 -0.01 -0.13 -0.04 0.88 0.18 1nj1A1 ASP 35 H -0.12 0.50 0.27 -0.55 8.40 8.50 1nj1A1 ASP 35 HA -0.10 0.18 0.88 -0.75 4.63 4.83 1nj1A1 ASP 35 HB2 -0.03 0.07 -0.02 -0.04 2.71 2.69 1nj1A1 ASP 35 HB3 -0.00 -0.03 0.13 -0.04 2.70 2.76 1nj1A1 GLN 36 H -0.11 0.24 0.11 -0.55 8.47 8.17 1nj1A1 GLN 36 HA 0.02 0.13 0.75 -0.75 4.36 4.50 1nj1A1 GLN 36 HB2 -0.08 0.05 0.04 -0.04 2.15 2.12 1nj1A1 GLN 36 HB3 -0.10 0.02 0.12 -0.04 2.02 2.02 1nj1A1 GLN 36 HG2 -0.93 -0.05 -0.10 -0.04 2.40 1.27 1nj1A1 GLN 36 HG3 -0.34 0.02 -0.11 -0.04 2.39 1.92 1nj1A1 GLN 36 HE21 -0.04 0.02 0.03 -0.04 6.97 6.93 1nj1A1 GLN 36 HE22 -0.26 0.05 -0.01 -0.04 7.69 7.43 1nj1A1 ARG 37 H 0.02 0.03 -0.20 -0.55 8.46 7.76 1nj1A1 ARG 37 HA 0.05 0.17 0.38 -0.75 4.34 4.18 1nj1A1 ARG 37 HB2 0.03 -0.01 0.06 -0.04 1.90 1.93 1nj1A1 ARG 37 HB3 0.02 0.04 0.16 -0.04 1.80 1.98 1nj1A1 ARG 37 HG2 0.01 0.05 -0.01 -0.04 1.67 1.68 1nj1A1 ARG 37 HG3 -0.00 -0.12 0.03 -0.04 1.67 1.53 1nj1A1 ARG 37 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 1nj1A1 ARG 37 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 1nj1A1 TYR 38 H 0.23 0.25 -0.67 -0.55 8.29 7.54 1nj1A1 TYR 38 HA 0.03 0.11 0.57 -0.75 4.56 4.52 1nj1A1 TYR 38 HB2 0.05 -0.09 0.05 -0.04 3.06 3.03 1nj1A1 TYR 38 HB3 0.05 0.25 0.18 -0.04 2.98 3.41 1nj1A1 TYR 38 HD2 0.02 0.04 -0.01 -0.04 7.15 7.16 1nj1A1 TYR 38 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.77 1nj1A1 PRO 39 HA -0.10 0.07 0.30 -0.51 4.44 4.21 1nj1A1 PRO 39 HB2 -0.19 0.01 0.07 -0.04 2.28 2.13 1nj1A1 PRO 39 HB3 -0.17 0.02 0.13 -0.04 2.02 1.95 1nj1A1 PRO 39 HG2 -0.87 0.03 -0.02 -0.04 2.03 1.13 1nj1A1 PRO 39 HG3 -0.42 0.02 0.06 -0.04 2.03 1.64 1nj1A1 PRO 39 HD2 -1.39 0.05 0.21 -0.04 3.68 2.51 1nj1A1 PRO 39 HD3 -0.30 0.17 0.22 -0.04 3.65 3.70 1nj1A1 VAL 40 H -0.02 0.14 -0.70 -0.55 8.24 7.12 1nj1A1 VAL 40 HA 0.05 0.16 1.02 -0.75 4.13 4.60 1nj1A1 VAL 40 HB 0.29 -0.03 0.01 -0.04 2.12 2.36 1nj1A1 VAL 40 HG13 0.12 0.03 -0.11 -0.04 0.97 0.97 1nj1A1 VAL 40 HG23 -0.00 -0.01 -0.19 -0.04 0.95 0.70 1nj1A1 LYS 41 H 0.08 0.14 0.09 -0.55 8.42 8.18 1nj1A1 LYS 41 HA 0.09 0.03 0.43 -0.75 4.32 4.11 1nj1A1 LYS 41 HB2 0.07 0.02 0.13 -0.04 1.87 2.06 1nj1A1 LYS 41 HB3 0.10 0.01 0.13 -0.04 1.79 1.99 1nj1A1 LYS 41 HG2 0.08 0.01 -0.17 -0.04 1.46 1.34 1nj1A1 LYS 41 HG3 0.09 -0.03 0.07 -0.04 1.46 1.54 1nj1A1 LYS 41 HD2 0.05 -0.03 0.05 -0.04 1.69 1.72 1nj1A1 LYS 41 HD3 0.05 0.01 0.03 -0.04 1.68 1.73 1nj1A1 LYS 41 HE2 0.04 0.07 0.11 -0.04 2.99 3.18 1nj1A1 LYS 41 HE3 0.07 -0.08 0.10 -0.04 2.99 3.04 1nj1A1 GLY 42 H 0.01 0.14 0.20 -0.55 8.43 8.24 1nj1A1 GLY 42 HA2 -0.11 0.02 0.36 -0.51 4.01 3.77 1nj1A1 GLY 42 HA3 0.01 0.15 0.61 -0.51 4.01 4.26 1nj1A1 MET 43 H -0.19 0.39 -0.03 -0.55 8.47 8.09 1nj1A1 MET 43 HA -0.21 0.05 0.91 -0.75 4.52 4.51 1nj1A1 MET 43 HB2 0.11 0.17 0.04 -0.04 2.15 2.42 1nj1A1 MET 43 HB3 -0.09 0.00 -0.01 -0.04 2.03 1.89 1nj1A1 MET 43 HG2 -0.02 -0.03 -0.04 -0.04 2.63 2.50 1nj1A1 MET 43 HG3 0.02 -0.02 -0.71 -0.04 2.56 1.81 1nj1A1 MET 43 HE3 0.05 0.03 -0.16 -0.04 2.10 1.97 1nj1A1 HIS 44 H -0.21 0.14 0.13 -0.55 8.41 7.91 1nj1A1 HIS 44 HA -0.07 0.26 1.04 -0.75 4.63 5.11 1nj1A1 HIS 44 HB2 -0.24 -0.04 -0.03 -0.04 3.26 2.92 1nj1A1 HIS 44 HB3 -0.20 0.05 -0.01 -0.04 3.20 2.99 1nj1A1 HIS 44 HD2 0.01 0.18 -0.02 -0.04 6.97 7.09 1nj1A1 HIS 44 HE1 -0.01 0.02 -0.28 -0.04 7.75 7.44 1nj1A1 VAL 45 H -0.01 0.46 0.28 -0.55 8.24 8.43 1nj1A1 VAL 45 HA 0.00 0.19 0.89 -0.75 4.13 4.45 1nj1A1 VAL 45 HB 0.00 -0.06 0.17 -0.04 2.12 2.20 1nj1A1 VAL 45 HG13 0.05 0.00 -0.28 -0.04 0.97 0.70 1nj1A1 VAL 45 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.82 1nj1A1 TRP 46 H 0.32 0.20 0.15 -0.55 7.97 8.09 1nj1A1 TRP 46 HA 0.03 0.18 0.85 -0.75 4.62 4.93 1nj1A1 TRP 46 HB2 0.18 -0.02 0.18 -0.04 3.23 3.52 1nj1A1 TRP 46 HB3 0.20 0.06 -0.00 -0.04 3.23 3.46 1nj1A1 TRP 46 HD1 0.04 0.02 0.01 -0.04 7.22 7.25 1nj1A1 TRP 46 HE1 -0.00 -0.10 -0.04 -0.04 10.20 10.02 1nj1A1 TRP 46 HE3 -0.01 -0.02 -0.30 -0.04 7.59 7.23 1nj1A1 TRP 46 HZ2 -0.02 -0.10 -0.03 -0.04 7.44 7.25 1nj1A1 TRP 46 HZ3 -0.08 0.09 -0.06 -0.04 7.13 7.04 1nj1A1 TRP 46 HH2 -0.04 0.01 -0.04 -0.04 7.19 7.08 1nj1A1 MET 47 H 0.10 0.45 0.17 -0.55 8.47 8.65 1nj1A1 MET 47 HA 0.11 0.10 0.53 -0.75 4.52 4.51 1nj1A1 MET 47 HB2 0.07 0.23 -0.16 -0.04 2.15 2.24 1nj1A1 MET 47 HB3 0.06 -0.00 0.06 -0.04 2.03 2.11 1nj1A1 MET 47 HG2 0.03 -0.03 -0.17 -0.04 2.63 2.41 1nj1A1 MET 47 HG3 -0.02 -0.05 -0.31 -0.04 2.56 2.14 1nj1A1 MET 47 HE3 -0.07 0.02 -0.43 -0.04 2.10 1.58 1nj1A1 PRO 48 HA 0.13 0.05 0.37 -0.51 4.44 4.48 1nj1A1 PRO 48 HB2 0.10 0.01 0.13 -0.04 2.28 2.48 1nj1A1 PRO 48 HB3 0.07 0.04 0.08 -0.04 2.02 2.17 1nj1A1 PRO 48 HG2 0.04 0.04 0.10 -0.04 2.03 2.17 1nj1A1 PRO 48 HG3 0.04 0.04 0.12 -0.04 2.03 2.19 1nj1A1 PRO 48 HD2 0.07 0.13 0.17 -0.04 3.68 4.02 1nj1A1 PRO 48 HD3 0.06 0.10 0.23 -0.04 3.65 4.00 1nj1A1 HIS 49 H 0.20 0.18 -0.04 -0.55 8.41 8.20 1nj1A1 HIS 49 HA 0.08 0.01 0.42 -0.75 4.63 4.38 1nj1A1 HIS 49 HB2 0.05 -0.09 0.14 -0.04 3.26 3.33 1nj1A1 HIS 49 HB3 0.05 0.31 0.13 -0.04 3.20 3.65 1nj1A1 HIS 49 HD2 0.04 -0.09 0.09 -0.04 6.97 6.96 1nj1A1 HIS 49 HE1 0.06 0.11 0.09 -0.04 7.75 7.96 1nj1A1 GLY 50 H 0.15 0.36 0.10 -0.55 8.43 8.50 1nj1A1 GLY 50 HA2 0.06 0.00 0.44 -0.51 4.01 4.00 1nj1A1 GLY 50 HA3 0.29 0.20 0.49 -0.51 4.01 4.48 1nj1A1 PHE 51 H 0.41 0.74 -0.20 -0.55 8.34 8.73 1nj1A1 PHE 51 HA -0.13 -0.07 0.30 -0.75 4.62 3.96 1nj1A1 PHE 51 HB2 0.11 0.05 -0.10 -0.04 3.15 3.17 1nj1A1 PHE 51 HB3 0.04 0.14 0.03 -0.04 3.06 3.23 1nj1A1 PHE 51 HD2 -0.06 0.02 -0.14 -0.04 7.28 7.06 1nj1A1 PHE 51 HE2 -0.11 -0.00 -0.03 -0.04 7.38 7.20 1nj1A1 PHE 51 HZ -0.10 0.00 -0.02 -0.04 7.32 7.17 1nj1A1 MET 52 H 0.19 0.50 -0.19 -0.55 8.47 8.42 1nj1A1 MET 52 HA 0.07 -0.03 0.46 -0.75 4.52 4.27 1nj1A1 MET 52 HB2 0.14 0.17 0.22 -0.04 2.15 2.64 1nj1A1 MET 52 HB3 0.04 0.01 0.04 -0.04 2.03 2.07 1nj1A1 MET 52 HG2 0.11 -0.06 0.05 -0.04 2.63 2.69 1nj1A1 MET 52 HG3 0.16 0.13 0.07 -0.04 2.56 2.87 1nj1A1 MET 52 HE3 0.10 -0.01 -0.10 -0.04 2.10 2.05 1nj1A1 ILE 53 H -0.02 0.45 -0.08 -0.55 8.25 8.05 1nj1A1 ILE 53 HA -0.02 0.32 0.48 -0.75 4.18 4.20 1nj1A1 ILE 53 HB 0.01 0.06 0.19 -0.04 1.89 2.11 1nj1A1 ILE 53 HG12 -0.03 0.06 -0.02 -0.04 1.49 1.47 1nj1A1 ILE 53 HG13 -0.16 0.04 0.05 -0.04 1.21 1.10 1nj1A1 ILE 53 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.75 1nj1A1 ILE 53 HD13 -0.23 -0.01 -0.07 -0.04 0.88 0.53 1nj1A1 ARG 54 H -0.19 0.58 -0.03 -0.55 8.46 8.26 1nj1A1 ARG 54 HA -0.24 -0.03 0.37 -0.75 4.34 3.69 1nj1A1 ARG 54 HB2 -1.17 -0.04 0.06 -0.04 1.90 0.71 1nj1A1 ARG 54 HB3 -0.95 0.16 0.15 -0.04 1.80 1.12 1nj1A1 ARG 54 HG2 -0.71 0.03 -0.25 -0.04 1.67 0.70 1nj1A1 ARG 54 HG3 -0.60 -0.07 -0.02 -0.04 1.67 0.94 1nj1A1 ARG 54 HD2 -2.59 -0.07 -0.07 -0.04 3.22 0.46 1nj1A1 ARG 54 HD3 -1.54 0.03 -0.05 -0.04 3.22 1.62 1nj1A1 LYS 55 H -0.41 0.63 -0.20 -0.55 8.42 7.89 1nj1A1 LYS 55 HA -0.28 -0.06 0.38 -0.75 4.32 3.60 1nj1A1 LYS 55 HB2 -0.29 0.01 0.12 -0.04 1.87 1.67 1nj1A1 LYS 55 HB3 -0.10 0.21 0.23 -0.04 1.79 2.09 1nj1A1 LYS 55 HG2 -0.03 0.03 -0.19 -0.04 1.46 1.22 1nj1A1 LYS 55 HG3 -0.04 -0.08 0.00 -0.04 1.46 1.30 1nj1A1 LYS 55 HD2 0.19 -0.04 -0.02 -0.04 1.69 1.78 1nj1A1 LYS 55 HD3 0.07 0.04 0.01 -0.04 1.68 1.75 1nj1A1 LYS 55 HE2 0.04 0.02 -0.03 -0.04 2.99 2.98 1nj1A1 LYS 55 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.94 1nj1A1 ASN 56 H -0.08 0.67 -0.06 -0.55 8.53 8.51 1nj1A1 ASN 56 HA -0.03 -0.07 0.46 -0.75 4.76 4.37 1nj1A1 ASN 56 HB2 -0.02 0.18 0.22 -0.04 2.88 3.22 1nj1A1 ASN 56 HB3 -0.00 0.22 0.16 -0.04 2.79 3.12 1nj1A1 ASN 56 HD21 -0.00 -0.13 -0.18 -0.04 7.03 6.68 1nj1A1 ASN 56 HD22 0.00 0.31 -0.41 -0.04 7.74 7.60 1nj1A1 THR 57 H -0.05 0.67 -0.13 -0.55 8.28 8.22 1nj1A1 THR 57 HA 0.06 0.04 0.41 -0.75 4.39 4.15 1nj1A1 THR 57 HB -0.02 0.08 0.14 -0.04 4.32 4.47 1nj1A1 THR 57 HG23 0.18 -0.05 -0.12 -0.04 1.22 1.19 1nj1A1 LEU 58 H -0.09 0.64 -0.15 -0.55 8.37 8.22 1nj1A1 LEU 58 HA -0.09 -0.05 0.44 -0.75 4.35 3.89 1nj1A1 LEU 58 HB2 -0.12 0.17 0.13 -0.04 1.64 1.78 1nj1A1 LEU 58 HB3 -0.09 -0.11 0.02 -0.04 1.64 1.43 1nj1A1 LEU 58 HG -0.16 0.17 0.04 -0.04 1.64 1.65 1nj1A1 LEU 58 HD13 -0.22 -0.02 -0.08 -0.04 0.93 0.57 1nj1A1 LEU 58 HD23 -0.12 -0.03 -0.06 -0.04 0.89 0.64 1nj1A1 LYS 59 H -0.04 0.52 -0.15 -0.55 8.42 8.20 1nj1A1 LYS 59 HA -0.02 -0.04 0.41 -0.75 4.32 3.91 1nj1A1 LYS 59 HB2 -0.02 0.21 0.23 -0.04 1.87 2.26 1nj1A1 LYS 59 HB3 -0.01 -0.04 -0.01 -0.04 1.79 1.69 1nj1A1 LYS 59 HG2 -0.01 -0.08 0.03 -0.04 1.46 1.36 1nj1A1 LYS 59 HG3 -0.03 0.08 0.02 -0.04 1.46 1.49 1nj1A1 LYS 59 HD2 -0.01 0.07 -0.01 -0.04 1.69 1.69 1nj1A1 LYS 59 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 1nj1A1 LYS 59 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1nj1A1 LYS 59 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.88 1nj1A1 ILE 60 H 0.02 0.59 -0.14 -0.55 8.25 8.17 1nj1A1 ILE 60 HA 0.03 -0.01 0.39 -0.75 4.18 3.82 1nj1A1 ILE 60 HB 0.19 0.19 0.17 -0.04 1.89 2.40 1nj1A1 ILE 60 HG12 0.03 -0.10 0.04 -0.04 1.49 1.41 1nj1A1 ILE 60 HG13 0.03 0.16 0.11 -0.04 1.21 1.47 1nj1A1 ILE 60 HG23 0.16 -0.03 -0.12 -0.04 0.93 0.90 1nj1A1 ILE 60 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 1nj1A1 LEU 61 H -0.01 0.49 -0.14 -0.55 8.37 8.16 1nj1A1 LEU 61 HA -0.42 0.00 0.38 -0.75 4.35 3.56 1nj1A1 LEU 61 HB2 -0.78 0.06 0.08 -0.04 1.64 0.97 1nj1A1 LEU 61 HB3 -0.31 0.08 0.14 -0.04 1.64 1.52 1nj1A1 LEU 61 HG -0.51 -0.05 -0.25 -0.04 1.64 0.80 1nj1A1 LEU 61 HD13 -1.19 -0.01 0.01 -0.04 0.93 -0.31 1nj1A1 LEU 61 HD23 -0.51 -0.01 -0.06 -0.04 0.89 0.27 1nj1A1 ARG 62 H -0.11 0.79 -0.08 -0.55 8.46 8.51 1nj1A1 ARG 62 HA -0.18 -0.08 0.39 -0.75 4.34 3.71 1nj1A1 ARG 62 HB2 -0.02 0.16 0.12 -0.04 1.90 2.12 1nj1A1 ARG 62 HB3 0.04 -0.06 -0.00 -0.04 1.80 1.73 1nj1A1 ARG 62 HG2 0.07 -0.10 -0.04 -0.04 1.67 1.56 1nj1A1 ARG 62 HG3 -0.03 0.18 0.03 -0.04 1.67 1.81 1nj1A1 ARG 62 HD2 0.03 0.03 -0.05 -0.04 3.22 3.19 1nj1A1 ARG 62 HD3 0.12 -0.03 -0.03 -0.04 3.22 3.24 1nj1A1 ARG 63 H -0.05 0.57 -0.22 -0.55 8.46 8.22 1nj1A1 ARG 63 HA -0.01 -0.01 0.35 -0.75 4.34 3.91 1nj1A1 ARG 63 HB2 -0.01 0.16 0.13 -0.04 1.90 2.13 1nj1A1 ARG 63 HB3 -0.01 -0.07 -0.01 -0.04 1.80 1.67 1nj1A1 ARG 63 HG2 -0.01 -0.08 0.04 -0.04 1.67 1.57 1nj1A1 ARG 63 HG3 -0.01 0.29 0.08 -0.04 1.67 1.99 1nj1A1 ARG 63 HD2 -0.00 0.02 0.01 -0.04 3.22 3.22 1nj1A1 ARG 63 HD3 -0.01 -0.07 -0.00 -0.04 3.22 3.10 1nj1A1 ILE 64 H -0.08 0.37 -0.32 -0.55 8.25 7.67 1nj1A1 ILE 64 HA -0.04 0.03 0.44 -0.75 4.18 3.86 1nj1A1 ILE 64 HB -0.15 0.16 0.20 -0.04 1.89 2.05 1nj1A1 ILE 64 HG12 -0.01 -0.07 -0.02 -0.04 1.49 1.36 1nj1A1 ILE 64 HG13 -0.02 0.12 0.05 -0.04 1.21 1.32 1nj1A1 ILE 64 HG23 -0.07 -0.02 -0.12 -0.04 0.93 0.68 1nj1A1 ILE 64 HD13 0.03 0.00 -0.08 -0.04 0.88 0.80 1nj1A1 LEU 65 H -0.24 0.60 0.09 -0.55 8.37 8.27 1nj1A1 LEU 65 HA -0.22 -0.02 0.34 -0.75 4.35 3.70 1nj1A1 LEU 65 HB2 -0.61 0.05 0.03 -0.04 1.64 1.07 1nj1A1 LEU 65 HB3 -0.98 -0.07 -0.10 -0.04 1.64 0.44 1nj1A1 LEU 65 HG -0.48 0.13 -0.01 -0.04 1.64 1.24 1nj1A1 LEU 65 HD13 -0.91 -0.02 -0.16 -0.04 0.93 -0.21 1nj1A1 LEU 65 HD23 -0.62 -0.02 -0.09 -0.04 0.89 0.11 1nj1A1 ASP 66 H -0.04 0.81 -0.24 -0.55 8.40 8.39 1nj1A1 ASP 66 HA 0.16 0.12 0.45 -0.75 4.63 4.61 1nj1A1 ASP 66 HB2 0.04 0.16 0.06 -0.04 2.71 2.93 1nj1A1 ASP 66 HB3 0.06 -0.06 0.11 -0.04 2.70 2.77 1nj1A1 ARG 67 H 0.03 0.44 -0.49 -0.55 8.46 7.88 1nj1A1 ARG 67 HA 0.02 0.03 0.47 -0.75 4.34 4.10 1nj1A1 ARG 67 HB2 0.03 0.02 0.12 -0.04 1.90 2.03 1nj1A1 ARG 67 HB3 0.01 -0.10 0.04 -0.04 1.80 1.70 1nj1A1 ARG 67 HG2 0.00 -0.10 0.07 -0.04 1.67 1.60 1nj1A1 ARG 67 HG3 0.00 0.30 0.18 -0.04 1.67 2.11 1nj1A1 ARG 67 HD2 -0.00 0.04 0.09 -0.04 3.22 3.31 1nj1A1 ARG 67 HD3 -0.00 -0.11 0.03 -0.04 3.22 3.09 1nj1A1 ASP 68 H 0.12 0.21 -0.08 -0.55 8.40 8.11 1nj1A1 ASP 68 HA -0.03 0.21 0.85 -0.75 4.63 4.91 1nj1A1 ASP 68 HB2 -0.08 -0.03 -0.03 -0.04 2.71 2.53 1nj1A1 ASP 68 HB3 -0.13 -0.06 0.13 -0.04 2.70 2.60 1nj1A1 HIS 69 H 0.19 0.37 0.11 -0.55 8.41 8.53 1nj1A1 HIS 69 HA 0.03 0.24 0.99 -0.75 4.63 5.13 1nj1A1 HIS 69 HB2 0.10 0.16 -0.07 -0.04 3.26 3.41 1nj1A1 HIS 69 HB3 0.32 -0.09 -0.23 -0.04 3.20 3.15 1nj1A1 HIS 69 HD2 0.02 0.01 -0.26 -0.04 6.97 6.70 1nj1A1 HIS 69 HE1 0.00 -0.03 -0.14 -0.04 7.75 7.55 1nj1A1 GLU 70 H 0.22 0.71 0.41 -0.55 8.60 9.39 1nj1A1 GLU 70 HA 0.15 0.16 0.95 -0.75 4.29 4.80 1nj1A1 GLU 70 HB2 0.42 -0.06 0.16 -0.04 2.09 2.57 1nj1A1 GLU 70 HB3 0.18 0.03 0.03 -0.04 1.99 2.19 1nj1A1 GLU 70 HG2 0.07 0.05 -0.07 -0.04 2.34 2.34 1nj1A1 GLU 70 HG3 0.04 0.02 -0.12 -0.04 2.34 2.24 1nj1A1 GLU 71 H 0.01 0.15 0.13 -0.55 8.60 8.35 1nj1A1 GLU 71 HA -0.58 0.22 0.66 -0.75 4.29 3.84 1nj1A1 GLU 71 HB2 -0.42 -0.02 0.08 -0.04 2.09 1.69 1nj1A1 GLU 71 HB3 -0.16 -0.03 0.11 -0.04 1.99 1.86 1nj1A1 GLU 71 HG2 -0.24 0.08 0.03 -0.04 2.34 2.17 1nj1A1 GLU 71 HG3 -0.80 0.09 0.15 -0.04 2.34 1.74 1nj1A1 VAL 72 H -0.13 0.48 0.40 -0.55 8.24 8.44 1nj1A1 VAL 72 HA -0.02 0.18 0.74 -0.75 4.13 4.27 1nj1A1 VAL 72 HB 0.10 -0.11 0.10 -0.04 2.12 2.16 1nj1A1 VAL 72 HG13 0.03 0.05 -0.20 -0.04 0.97 0.81 1nj1A1 VAL 72 HG23 0.27 -0.01 -0.16 -0.04 0.95 1.01 1nj1A1 LEU 73 H -0.03 0.21 -0.00 -0.55 8.37 8.00 1nj1A1 LEU 73 HA 0.06 0.04 0.56 -0.75 4.35 4.25 1nj1A1 LEU 73 HB2 -0.02 0.12 -0.12 -0.04 1.64 1.58 1nj1A1 LEU 73 HB3 -0.04 -0.04 0.05 -0.04 1.64 1.56 1nj1A1 LEU 73 HG -0.01 0.01 -0.20 -0.04 1.64 1.40 1nj1A1 LEU 73 HD13 0.03 -0.01 0.04 -0.04 0.93 0.94 1nj1A1 LEU 73 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 1nj1A1 PHE 74 H 0.25 0.10 0.05 -0.55 8.34 8.19 1nj1A1 PHE 74 HA -0.06 0.18 0.78 -0.75 4.62 4.77 1nj1A1 PHE 74 HB2 -0.14 -0.06 0.01 -0.04 3.15 2.92 1nj1A1 PHE 74 HB3 -0.15 0.11 0.02 -0.04 3.06 3.00 1nj1A1 PHE 74 HD2 -0.17 -0.01 -0.14 -0.04 7.28 6.92 1nj1A1 PHE 74 HE2 -0.30 0.02 -0.04 -0.04 7.38 7.02 1nj1A1 PHE 74 HZ -0.80 0.03 -0.07 -0.04 7.32 6.44 1nj1A1 PRO 75 HA 0.00 0.05 0.44 -0.51 4.44 4.43 1nj1A1 PRO 75 HB2 -0.00 0.14 -0.01 -0.04 2.28 2.37 1nj1A1 PRO 75 HB3 -0.01 -0.06 0.14 -0.04 2.02 2.06 1nj1A1 PRO 75 HG2 -0.01 0.07 0.08 -0.04 2.03 2.13 1nj1A1 PRO 75 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 1nj1A1 PRO 75 HD2 0.14 0.13 0.13 -0.04 3.68 4.05 1nj1A1 PRO 75 HD3 -0.06 0.13 0.22 -0.04 3.65 3.90 1nj1A1 LEU 76 H -0.01 0.05 0.19 -0.55 8.37 8.05 1nj1A1 LEU 76 HA -0.00 0.20 0.72 -0.75 4.35 4.52 1nj1A1 LEU 76 HB2 0.01 0.05 0.10 -0.04 1.64 1.76 1nj1A1 LEU 76 HB3 -0.03 -0.06 0.14 -0.04 1.64 1.65 1nj1A1 LEU 76 HG -0.10 -0.08 -0.17 -0.04 1.64 1.25 1nj1A1 LEU 76 HD13 0.11 0.01 0.08 -0.04 0.93 1.10 1nj1A1 LEU 76 HD23 -0.16 -0.00 -0.04 -0.04 0.89 0.65 1nj1A1 LEU 77 H -0.03 -0.03 0.07 -0.55 8.37 7.84 1nj1A1 LEU 77 HA -0.08 0.35 0.78 -0.75 4.35 4.64 1nj1A1 LEU 77 HB2 -0.02 -0.03 0.05 -0.04 1.64 1.59 1nj1A1 LEU 77 HB3 -0.02 0.01 -0.13 -0.04 1.64 1.46 1nj1A1 LEU 77 HG -0.06 -0.11 -0.07 -0.04 1.64 1.36 1nj1A1 LEU 77 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.81 1nj1A1 LEU 77 HD23 -0.09 0.03 -0.28 -0.04 0.89 0.51 1nj1A1 VAL 78 H -0.07 0.68 0.30 -0.55 8.24 8.59 1nj1A1 VAL 78 HA -0.02 0.23 0.90 -0.75 4.13 4.49 1nj1A1 VAL 78 HB -0.06 -0.07 -0.05 -0.04 2.12 1.90 1nj1A1 VAL 78 HG13 -0.02 -0.00 -0.15 -0.04 0.97 0.77 1nj1A1 VAL 78 HG23 -0.10 0.06 -0.24 -0.04 0.95 0.64 1nj1A1 PRO 79 HA 0.15 0.37 0.71 -0.51 4.44 5.16 1nj1A1 PRO 79 HB2 0.07 -0.06 0.03 -0.04 2.28 2.29 1nj1A1 PRO 79 HB3 0.06 0.10 0.06 -0.04 2.02 2.19 1nj1A1 PRO 79 HG2 0.07 -0.25 0.12 -0.04 2.03 1.93 1nj1A1 PRO 79 HG3 0.04 0.12 0.08 -0.04 2.03 2.23 1nj1A1 PRO 79 HD2 0.02 0.16 0.24 -0.04 3.68 4.06 1nj1A1 PRO 79 HD3 0.02 0.22 0.13 -0.04 3.65 3.98 1nj1A1 GLU 80 H 0.23 0.45 0.18 -0.55 8.60 8.92 1nj1A1 GLU 80 HA 0.40 0.05 0.30 -0.75 4.29 4.29 1nj1A1 GLU 80 HB2 0.05 -0.06 0.13 -0.04 2.09 2.16 1nj1A1 GLU 80 HB3 0.05 0.05 -0.04 -0.04 1.99 2.00 1nj1A1 GLU 80 HG2 -0.24 0.04 0.00 -0.04 2.34 2.10 1nj1A1 GLU 80 HG3 0.02 0.05 0.07 -0.04 2.34 2.43 1nj1A1 ASP 81 H 0.08 0.07 -0.21 -0.55 8.40 7.79 1nj1A1 ASP 81 HA 0.06 0.06 0.27 -0.75 4.63 4.27 1nj1A1 ASP 81 HB2 0.05 -0.02 0.06 -0.04 2.71 2.76 1nj1A1 ASP 81 HB3 0.07 -0.06 0.01 -0.04 2.70 2.68 1nj1A1 GLU 82 H 0.10 0.12 -0.24 -0.55 8.60 8.04 1nj1A1 GLU 82 HA 0.20 0.09 0.47 -0.75 4.29 4.29 1nj1A1 GLU 82 HB2 0.08 0.01 0.11 -0.04 2.09 2.25 1nj1A1 GLU 82 HB3 0.12 0.13 0.05 -0.04 1.99 2.25 1nj1A1 GLU 82 HG2 0.07 -0.11 0.05 -0.04 2.34 2.31 1nj1A1 GLU 82 HG3 0.04 0.05 0.07 -0.04 2.34 2.45 1nj1A1 LEU 83 H 0.14 0.50 -0.08 -0.55 8.37 8.39 1nj1A1 LEU 83 HA 0.16 -0.05 0.35 -0.75 4.35 4.05 1nj1A1 LEU 83 HB2 0.09 0.00 -0.10 -0.04 1.64 1.59 1nj1A1 LEU 83 HB3 0.25 -0.01 0.05 -0.04 1.64 1.88 1nj1A1 LEU 83 HG 0.17 0.00 -0.28 -0.04 1.64 1.49 1nj1A1 LEU 83 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.84 1nj1A1 LEU 83 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 1nj1A1 ALA 84 H 0.17 0.64 -0.05 -0.55 8.40 8.62 1nj1A1 ALA 84 HA 0.13 0.02 0.47 -0.75 4.34 4.21 1nj1A1 ALA 84 HB3 0.10 -0.00 0.06 -0.04 1.41 1.53 1nj1A1 LYS 85 H 0.14 0.40 -0.94 -0.55 8.42 7.45 1nj1A1 LYS 85 HA -0.02 0.07 0.51 -0.75 4.32 4.13 1nj1A1 LYS 85 HB2 0.09 0.17 0.17 -0.04 1.87 2.26 1nj1A1 LYS 85 HB3 -0.06 -0.02 0.03 -0.04 1.79 1.70 1nj1A1 LYS 85 HG2 -0.32 -0.05 0.05 -0.04 1.46 1.11 1nj1A1 LYS 85 HG3 -0.07 -0.04 0.10 -0.04 1.46 1.41 1nj1A1 LYS 85 HD2 0.11 -0.03 0.00 -0.04 1.69 1.73 1nj1A1 LYS 85 HD3 -0.11 -0.05 -0.03 -0.04 1.68 1.45 1nj1A1 LYS 85 HE2 -0.15 0.32 0.11 -0.04 2.99 3.22 1nj1A1 LYS 85 HE3 -0.01 -0.08 0.04 -0.04 2.99 2.89 1nj1A1 GLU 86 H 0.08 0.22 -0.17 -0.55 8.60 8.18 1nj1A1 GLU 86 HA -0.16 0.19 0.85 -0.75 4.29 4.42 1nj1A1 GLU 86 HB2 -0.05 0.08 -0.02 -0.04 2.09 2.07 1nj1A1 GLU 86 HB3 0.18 0.03 0.04 -0.04 1.99 2.20 1nj1A1 GLU 86 HG2 0.02 0.04 -0.04 -0.04 2.34 2.32 1nj1A1 GLU 86 HG3 -0.02 -0.22 -0.33 -0.04 2.34 1.73 1nj1A1 ALA 87 H -0.10 0.13 0.12 -0.55 8.40 8.01 1nj1A1 ALA 87 HA -0.01 0.20 0.41 -0.75 4.34 4.19 1nj1A1 ALA 87 HB3 -0.04 -0.00 0.13 -0.04 1.41 1.45 1nj1A1 ILE 88 H -0.03 0.10 0.06 -0.55 8.25 7.83 1nj1A1 ILE 88 HA 0.00 0.18 0.48 -0.75 4.18 4.09 1nj1A1 ILE 88 HB -0.00 -0.03 -0.02 -0.04 1.89 1.79 1nj1A1 ILE 88 HG12 0.00 0.07 -0.02 -0.04 1.49 1.50 1nj1A1 ILE 88 HG13 -0.01 -0.07 0.07 -0.04 1.21 1.15 1nj1A1 ILE 88 HG23 -0.00 0.02 -0.07 -0.04 0.93 0.84 1nj1A1 ILE 88 HD13 0.02 0.02 0.01 -0.04 0.88 0.89 1nj1A1 HIS 89 H 0.08 0.04 -0.26 -0.55 8.41 7.73 1nj1A1 HIS 89 HA 0.03 0.10 0.27 -0.75 4.63 4.27 1nj1A1 HIS 89 HB2 0.08 0.05 -0.01 -0.04 3.26 3.34 1nj1A1 HIS 89 HB3 0.09 -0.03 -0.04 -0.04 3.20 3.18 1nj1A1 HIS 89 HD2 0.19 0.13 -0.12 -0.04 6.97 7.13 1nj1A1 HIS 89 HE1 0.29 -0.03 -0.09 -0.04 7.75 7.87 1nj1A1 VAL 90 H 0.14 0.21 -0.41 -0.55 8.24 7.63 1nj1A1 VAL 90 HA 0.11 0.05 0.29 -0.75 4.13 3.82 1nj1A1 VAL 90 HB 0.08 0.17 0.02 -0.04 2.12 2.34 1nj1A1 VAL 90 HG13 0.13 -0.02 -0.11 -0.04 0.97 0.93 1nj1A1 VAL 90 HG23 0.15 0.02 0.09 -0.04 0.95 1.17 1nj1A1 LYS 91 H 0.03 0.23 -0.37 -0.55 8.42 7.75 1nj1A1 LYS 91 HA 0.02 0.02 0.43 -0.75 4.32 4.05 1nj1A1 LYS 91 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 1nj1A1 LYS 91 HB3 -0.00 0.09 0.15 -0.04 1.79 1.99 1nj1A1 LYS 91 HG2 -0.02 0.02 -0.16 -0.04 1.46 1.26 1nj1A1 LYS 91 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 1nj1A1 LYS 91 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1nj1A1 LYS 91 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.59 1nj1A1 LYS 91 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 1nj1A1 LYS 91 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.92 1nj1A1 GLY 92 H -0.06 0.43 -0.30 -0.55 8.43 7.95 1nj1A1 GLY 92 HA2 -0.19 0.02 0.41 -0.51 4.01 3.75 1nj1A1 GLY 92 HA3 -0.33 0.01 0.29 -0.51 4.01 3.47 1nj1A1 PHE 93 H 0.04 0.34 -0.26 -0.55 8.34 7.90 1nj1A1 PHE 93 HA -0.04 0.19 0.82 -0.75 4.62 4.83 1nj1A1 PHE 93 HB2 -0.15 0.04 0.00 -0.04 3.15 3.01 1nj1A1 PHE 93 HB3 -0.08 -0.03 0.07 -0.04 3.06 2.98 1nj1A1 PHE 93 HD2 -0.30 0.14 -0.04 -0.04 7.28 7.04 1nj1A1 PHE 93 HE2 -0.20 -0.01 -0.07 -0.04 7.38 7.05 1nj1A1 PHE 93 HZ 0.21 -0.04 -0.10 -0.04 7.32 7.34 1nj1A1 GLU 94 H 0.04 0.26 -0.39 -0.55 8.60 7.97 1nj1A1 GLU 94 HA 0.15 0.06 0.37 -0.75 4.29 4.12 1nj1A1 GLU 94 HB2 0.04 0.07 0.13 -0.04 2.09 2.29 1nj1A1 GLU 94 HB3 0.07 -0.04 0.01 -0.04 1.99 1.99 1nj1A1 GLU 94 HG2 0.05 0.12 0.19 -0.04 2.34 2.67 1nj1A1 GLU 94 HG3 0.04 -0.04 0.08 -0.04 2.34 2.37 1nj1A1 ASP 95 H 0.07 0.15 -0.12 -0.55 8.40 7.95 1nj1A1 ASP 95 HA 0.17 0.21 0.85 -0.75 4.63 5.11 1nj1A1 ASP 95 HB2 0.07 0.03 0.09 -0.04 2.71 2.86 1nj1A1 ASP 95 HB3 0.11 0.00 0.15 -0.04 2.70 2.93 1nj1A1 GLU 96 H 0.11 0.47 -0.53 -0.55 8.60 8.11 1nj1A1 GLU 96 HA 0.11 0.47 0.92 -0.75 4.29 5.03 1nj1A1 GLU 96 HB2 0.17 0.00 0.04 -0.04 2.09 2.27 1nj1A1 GLU 96 HB3 0.14 -0.09 0.10 -0.04 1.99 2.10 1nj1A1 GLU 96 HG2 0.02 0.13 -0.06 -0.04 2.34 2.38 1nj1A1 GLU 96 HG3 0.02 -0.15 -0.25 -0.04 2.34 1.91 1nj1A1 VAL 97 H 0.06 0.18 -0.08 -0.55 8.24 7.85 1nj1A1 VAL 97 HA -0.08 0.17 0.86 -0.75 4.13 4.33 1nj1A1 VAL 97 HB -0.15 0.10 0.11 -0.04 2.12 2.14 1nj1A1 VAL 97 HG13 -1.12 -0.02 -0.22 -0.04 0.97 -0.43 1nj1A1 VAL 97 HG23 -0.11 0.03 -0.02 -0.04 0.95 0.81 1nj1A1 TYR 98 H -0.01 0.20 0.15 -0.55 8.29 8.09 1nj1A1 TYR 98 HA -0.15 0.13 0.65 -0.75 4.56 4.44 1nj1A1 TYR 98 HB2 -0.18 -0.03 0.11 -0.04 3.06 2.91 1nj1A1 TYR 98 HB3 -0.15 0.00 -0.06 -0.04 2.98 2.74 1nj1A1 TYR 98 HD2 -0.02 0.01 -0.08 -0.04 7.15 7.01 1nj1A1 TYR 98 HE2 0.07 0.02 -0.17 -0.04 6.85 6.73 1nj1A1 TRP 99 H 0.21 0.18 0.15 -0.55 7.97 7.96 1nj1A1 TRP 99 HA 0.01 0.29 1.19 -0.75 4.62 5.35 1nj1A1 TRP 99 HB2 -0.00 -0.03 0.06 -0.04 3.23 3.21 1nj1A1 TRP 99 HB3 -0.00 -0.00 -0.15 -0.04 3.23 3.04 1nj1A1 TRP 99 HD1 -0.03 0.03 -0.05 -0.04 7.22 7.13 1nj1A1 TRP 99 HE1 0.01 0.13 -0.02 -0.04 10.20 10.28 1nj1A1 TRP 99 HE3 -0.00 0.01 -0.41 -0.04 7.59 7.15 1nj1A1 TRP 99 HZ2 0.02 0.07 -0.05 -0.04 7.44 7.44 1nj1A1 TRP 99 HZ3 0.01 -0.05 -0.26 -0.04 7.13 6.79 1nj1A1 TRP 99 HH2 0.02 -0.05 -0.08 -0.04 7.19 7.03 1nj1A1 VAL 100 H 0.18 0.97 0.40 -0.55 8.24 9.24 1nj1A1 VAL 100 HA 0.10 0.09 0.81 -0.75 4.13 4.37 1nj1A1 VAL 100 HB 0.04 0.02 0.09 -0.04 2.12 2.22 1nj1A1 VAL 100 HG13 -0.03 0.03 -0.05 -0.04 0.97 0.88 1nj1A1 VAL 100 HG23 0.06 0.00 -0.02 -0.04 0.95 0.95 1nj1A1 THR 101 H 0.14 0.08 0.21 -0.55 8.28 8.17 1nj1A1 THR 101 HA -0.00 0.18 0.98 -0.75 4.39 4.79 1nj1A1 THR 101 HB -0.17 0.00 0.04 -0.04 4.32 4.14 1nj1A1 THR 101 HG23 0.05 0.02 -0.21 -0.04 1.22 1.04 1nj1A1 HIS 102 H 0.19 0.06 0.18 -0.55 8.41 8.29 1nj1A1 HIS 102 HA 0.01 0.10 1.17 -0.75 4.63 5.15 1nj1A1 HIS 102 HB2 0.01 -0.04 0.00 -0.04 3.26 3.19 1nj1A1 HIS 102 HB3 0.00 0.20 -0.35 -0.04 3.20 3.01 1nj1A1 HIS 102 HD2 0.00 0.11 -0.38 -0.04 6.97 6.65 1nj1A1 HIS 102 HE1 0.00 0.01 -0.07 -0.04 7.75 7.65 1nj1A1 GLY 103 H 0.06 0.74 0.07 -0.55 8.43 8.76 1nj1A1 GLY 103 HA2 0.04 0.13 0.82 -0.51 4.01 4.48 1nj1A1 GLY 103 HA3 0.03 -0.01 0.30 -0.51 4.01 3.82 1nj1A1 GLY 104 H 0.04 0.22 -0.08 -0.55 8.43 8.07 1nj1A1 GLY 104 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 1nj1A1 GLY 104 HA3 0.02 0.06 0.68 -0.51 4.01 4.27 1nj1A1 LEU 105 H 0.03 0.12 0.18 -0.55 8.37 8.14 1nj1A1 LEU 105 HA 0.01 0.16 0.62 -0.75 4.35 4.39 1nj1A1 LEU 105 HB2 0.02 -0.01 0.09 -0.04 1.64 1.69 1nj1A1 LEU 105 HB3 0.02 0.02 0.04 -0.04 1.64 1.67 1nj1A1 LEU 105 HG 0.01 -0.06 -0.02 -0.04 1.64 1.53 1nj1A1 LEU 105 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 1nj1A1 LEU 105 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 1nj1A1 SER 106 H 0.05 0.10 -0.05 -0.55 8.46 8.02 1nj1A1 SER 106 HA 0.07 0.11 0.60 -0.75 4.49 4.52 1nj1A1 SER 106 HB2 0.02 0.09 -0.04 -0.04 3.95 3.97 1nj1A1 SER 106 HB3 0.02 -0.02 0.05 -0.04 3.93 3.94 1nj1A1 LYS 107 H 0.03 0.13 0.14 -0.55 8.42 8.16 1nj1A1 LYS 107 HA -0.38 0.06 0.64 -0.75 4.32 3.89 1nj1A1 LYS 107 HB2 -0.22 -0.01 0.05 -0.04 1.87 1.65 1nj1A1 LYS 107 HB3 -0.08 -0.06 0.13 -0.04 1.79 1.74 1nj1A1 LYS 107 HG2 -0.17 0.17 -0.28 -0.04 1.46 1.14 1nj1A1 LYS 107 HG3 -0.45 0.07 0.01 -0.04 1.46 1.06 1nj1A1 LYS 107 HD2 -0.11 -0.04 -0.02 -0.04 1.69 1.48 1nj1A1 LYS 107 HD3 -0.08 -0.05 -0.03 -0.04 1.68 1.49 1nj1A1 LYS 107 HE2 -0.10 0.04 -0.04 -0.04 2.99 2.85 1nj1A1 LYS 107 HE3 -0.14 -0.01 -0.02 -0.04 2.99 2.78 1nj1A1 LEU 108 H -0.16 0.67 0.39 -0.55 8.37 8.72 1nj1A1 LEU 108 HA -0.03 -0.00 0.38 -0.75 4.35 3.94 1nj1A1 LEU 108 HB2 -0.04 0.04 -0.08 -0.04 1.64 1.51 1nj1A1 LEU 108 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.57 1nj1A1 LEU 108 HG -0.02 -0.06 -0.45 -0.04 1.64 1.07 1nj1A1 LEU 108 HD13 0.02 0.03 -0.29 -0.04 0.93 0.65 1nj1A1 LEU 108 HD23 0.00 -0.00 -0.12 -0.04 0.89 0.73 1nj1A1 GLN 109 H -0.02 0.13 0.13 -0.55 8.47 8.16 1nj1A1 GLN 109 HA -0.04 0.15 0.51 -0.75 4.36 4.23 1nj1A1 GLN 109 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.18 1nj1A1 GLN 109 HB3 -0.02 -0.00 0.19 -0.04 2.02 2.15 1nj1A1 GLN 109 HG2 -0.02 0.07 -0.01 -0.04 2.40 2.40 1nj1A1 GLN 109 HG3 -0.01 -0.01 0.06 -0.04 2.39 2.39 1nj1A1 GLN 109 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.92 1nj1A1 GLN 109 HE22 -0.02 0.02 0.01 -0.04 7.69 7.66 1nj1A1 ARG 110 H -0.02 0.09 -0.93 -0.55 8.46 7.05 1nj1A1 ARG 110 HA -0.02 0.04 0.57 -0.75 4.34 4.18 1nj1A1 ARG 110 HB2 0.00 0.04 -0.45 -0.04 1.90 1.46 1nj1A1 ARG 110 HB3 0.02 -0.02 -0.00 -0.04 1.80 1.75 1nj1A1 ARG 110 HG2 0.04 -0.03 -0.01 -0.04 1.67 1.63 1nj1A1 ARG 110 HG3 0.01 0.04 0.09 -0.04 1.67 1.77 1nj1A1 ARG 110 HD2 0.02 0.03 -0.04 -0.04 3.22 3.19 1nj1A1 ARG 110 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.16 1nj1A1 LYS 111 H -0.04 0.10 0.09 -0.55 8.42 8.02 1nj1A1 LYS 111 HA 0.06 0.17 0.49 -0.75 4.32 4.29 1nj1A1 LYS 111 HB2 -0.17 -0.11 0.10 -0.04 1.87 1.64 1nj1A1 LYS 111 HB3 0.09 0.07 -0.03 -0.04 1.79 1.88 1nj1A1 LYS 111 HG2 -0.12 0.05 0.04 -0.04 1.46 1.39 1nj1A1 LYS 111 HG3 -0.18 -0.03 0.06 -0.04 1.46 1.27 1nj1A1 LYS 111 HD2 -0.69 -0.02 -0.01 -0.04 1.69 0.93 1nj1A1 LYS 111 HD3 -0.74 0.03 -0.06 -0.04 1.68 0.87 1nj1A1 LYS 111 HE2 -0.20 0.00 -0.03 -0.04 2.99 2.72 1nj1A1 LYS 111 HE3 -0.25 -0.01 -0.01 -0.04 2.99 2.68 1nj1A1 LEU 112 H 0.24 0.62 0.35 -0.55 8.37 9.03 1nj1A1 LEU 112 HA 0.19 0.18 0.90 -0.75 4.35 4.87 1nj1A1 LEU 112 HB2 0.07 -0.05 0.09 -0.04 1.64 1.71 1nj1A1 LEU 112 HB3 0.03 -0.03 -0.11 -0.04 1.64 1.49 1nj1A1 LEU 112 HG 0.06 0.16 -0.21 -0.04 1.64 1.60 1nj1A1 LEU 112 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 1nj1A1 LEU 112 HD23 0.06 0.01 -0.21 -0.04 0.89 0.71 1nj1A1 ALA 113 H -0.04 1.05 0.36 -0.55 8.40 9.23 1nj1A1 ALA 113 HA -0.48 0.26 1.09 -0.75 4.34 4.45 1nj1A1 ALA 113 HB3 -1.15 0.00 0.01 -0.04 1.41 0.23 1nj1A1 LEU 114 H -0.28 0.42 0.26 -0.55 8.37 8.22 1nj1A1 LEU 114 HA -0.18 0.04 0.51 -0.75 4.35 3.97 1nj1A1 LEU 114 HB2 -0.15 -0.03 0.11 -0.04 1.64 1.52 1nj1A1 LEU 114 HB3 -0.41 0.05 0.04 -0.04 1.64 1.27 1nj1A1 LEU 114 HG -0.24 0.01 -0.04 -0.04 1.64 1.32 1nj1A1 LEU 114 HD13 -1.02 -0.00 -0.07 -0.04 0.93 -0.20 1nj1A1 LEU 114 HD23 -0.29 -0.02 -0.12 -0.04 0.89 0.42 1nj1A1 ARG 115 H -0.06 0.45 0.32 -0.55 8.46 8.61 1nj1A1 ARG 115 HA -0.14 0.05 0.40 -0.75 4.34 3.91 1nj1A1 ARG 115 HB2 -0.10 -0.08 -0.15 -0.04 1.90 1.52 1nj1A1 ARG 115 HB3 -0.08 0.12 0.08 -0.04 1.80 1.88 1nj1A1 ARG 115 HG2 0.04 -0.02 0.25 -0.04 1.67 1.89 1nj1A1 ARG 115 HG3 -0.02 -0.10 -0.06 -0.04 1.67 1.45 1nj1A1 ARG 115 HD2 -0.01 -0.14 -0.14 -0.04 3.22 2.88 1nj1A1 ARG 115 HD3 -0.02 0.21 0.08 -0.04 3.22 3.45 1nj1A1 PRO 116 HA -0.12 0.34 0.72 -0.51 4.44 4.87 1nj1A1 PRO 116 HB2 -0.85 -0.08 -0.03 -0.04 2.28 1.28 1nj1A1 PRO 116 HB3 -0.17 0.11 0.13 -0.04 2.02 2.06 1nj1A1 PRO 116 HG2 -0.38 -0.03 0.06 -0.04 2.03 1.64 1nj1A1 PRO 116 HG3 -0.20 0.15 0.09 -0.04 2.03 2.03 1nj1A1 PRO 116 HD2 -0.26 0.08 0.33 -0.04 3.68 3.80 1nj1A1 PRO 116 HD3 -0.19 0.16 0.26 -0.04 3.65 3.83 1nj1A1 THR 117 H -0.23 0.53 0.25 -0.55 8.28 8.27 1nj1A1 THR 117 HA -0.14 0.11 0.34 -0.75 4.39 3.95 1nj1A1 THR 117 HB -0.01 0.23 -0.11 -0.04 4.32 4.39 1nj1A1 THR 117 HG23 -0.09 -0.04 -0.19 -0.04 1.22 0.86 1nj1A1 SER 118 H 0.04 0.19 0.01 -0.55 8.46 8.16 1nj1A1 SER 118 HA -0.20 0.33 1.01 -0.75 4.49 4.88 1nj1A1 SER 118 HB2 -0.26 0.04 -0.00 -0.04 3.95 3.68 1nj1A1 SER 118 HB3 -0.38 -0.03 0.10 -0.04 3.93 3.58 1nj1A1 GLU 119 H -0.17 0.18 -0.22 -0.55 8.60 7.85 1nj1A1 GLU 119 HA -1.38 0.07 0.31 -0.75 4.29 2.53 1nj1A1 GLU 119 HB2 -0.31 0.02 0.03 -0.04 2.09 1.78 1nj1A1 GLU 119 HB3 -0.54 0.05 -0.09 -0.04 1.99 1.37 1nj1A1 GLU 119 HG2 -0.43 0.05 -0.07 -0.04 2.34 1.85 1nj1A1 GLU 119 HG3 -0.46 0.01 -0.05 -0.04 2.34 1.80 1nj1A1 THR 120 H -0.17 0.16 -0.19 -0.55 8.28 7.53 1nj1A1 THR 120 HA -0.36 0.11 0.33 -0.75 4.39 3.73 1nj1A1 THR 120 HB 0.12 0.10 -0.20 -0.04 4.32 4.29 1nj1A1 THR 120 HG23 0.29 0.00 0.01 -0.04 1.22 1.48 1nj1A1 VAL 121 H -0.42 0.18 -0.75 -0.55 8.24 6.70 1nj1A1 VAL 121 HA -0.20 0.17 0.69 -0.75 4.13 4.04 1nj1A1 VAL 121 HB -0.36 0.02 0.08 -0.04 2.12 1.82 1nj1A1 VAL 121 HG13 -0.05 0.04 -0.16 -0.04 0.97 0.75 1nj1A1 VAL 121 HG23 -0.14 0.00 -0.18 -0.04 0.95 0.59 1nj1A1 MET 122 H -0.84 0.51 0.10 -0.55 8.47 7.70 1nj1A1 MET 122 HA -0.98 0.15 0.63 -0.75 4.52 3.56 1nj1A1 MET 122 HB2 -1.44 -0.00 -0.03 -0.04 2.15 0.65 1nj1A1 MET 122 HB3 -1.94 -0.01 -0.04 -0.04 2.03 -0.01 1nj1A1 MET 122 HG2 -2.48 -0.00 -0.08 -0.04 2.63 0.02 1nj1A1 MET 122 HG3 -1.07 0.09 0.02 -0.04 2.56 1.57 1nj1A1 MET 122 HE3 -0.32 0.00 -0.14 -0.04 2.10 1.61 1nj1A1 TYR 123 H -0.88 0.60 0.06 -0.55 8.29 7.52 1nj1A1 TYR 123 HA -0.65 -0.01 0.39 -0.75 4.56 3.53 1nj1A1 TYR 123 HB2 -1.18 0.15 0.05 -0.04 3.06 2.05 1nj1A1 TYR 123 HB3 -0.42 -0.03 -0.08 -0.04 2.98 2.41 1nj1A1 TYR 123 HD2 -0.45 -0.03 -0.21 -0.04 7.15 6.41 1nj1A1 TYR 123 HE2 -0.49 -0.01 -0.11 -0.04 6.85 6.20 1nj1A1 PRO 124 HA 0.03 0.17 0.44 -0.51 4.44 4.58 1nj1A1 PRO 124 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 1nj1A1 PRO 124 HB3 0.07 0.04 0.07 -0.04 2.02 2.16 1nj1A1 PRO 124 HG2 -0.19 0.08 -0.09 -0.04 2.03 1.79 1nj1A1 PRO 124 HG3 -0.14 0.13 0.00 -0.04 2.03 1.99 1nj1A1 PRO 124 HD2 -0.55 -0.06 -0.66 -0.04 3.68 2.37 1nj1A1 PRO 124 HD3 -0.89 0.11 -0.06 -0.04 3.65 2.77 1nj1A1 MET 125 H -0.29 0.22 -0.54 -0.55 8.47 7.31 1nj1A1 MET 125 HA -0.17 0.05 0.43 -0.75 4.52 4.08 1nj1A1 MET 125 HB2 -0.14 0.05 0.11 -0.04 2.15 2.13 1nj1A1 MET 125 HB3 -0.41 0.15 0.08 -0.04 2.03 1.81 1nj1A1 MET 125 HG2 -0.34 -0.02 0.00 -0.04 2.63 2.24 1nj1A1 MET 125 HG3 -0.91 -0.05 0.02 -0.04 2.56 1.58 1nj1A1 MET 125 HE3 -0.04 0.02 -0.04 -0.04 2.10 1.99 1nj1A1 PHE 126 H -0.22 0.38 -0.13 -0.55 8.34 7.82 1nj1A1 PHE 126 HA -0.28 -0.01 0.42 -0.75 4.62 3.99 1nj1A1 PHE 126 HB2 -0.10 0.11 0.10 -0.04 3.15 3.22 1nj1A1 PHE 126 HB3 -0.04 -0.06 -0.09 -0.04 3.06 2.83 1nj1A1 PHE 126 HD2 -0.41 -0.03 -0.17 -0.04 7.28 6.63 1nj1A1 PHE 126 HE2 -0.10 -0.02 -0.15 -0.04 7.38 7.06 1nj1A1 PHE 126 HZ 0.14 -0.02 -0.13 -0.04 7.32 7.27 1nj1A1 ALA 127 H 0.06 0.42 -0.38 -0.55 8.40 7.95 1nj1A1 ALA 127 HA 0.13 -0.06 0.37 -0.75 4.34 4.04 1nj1A1 ALA 127 HB3 0.12 0.08 0.07 -0.04 1.41 1.65 1nj1A1 LEU 128 H 0.05 0.20 -0.44 -0.55 8.37 7.63 1nj1A1 LEU 128 HA 0.14 0.11 0.60 -0.75 4.35 4.44 1nj1A1 LEU 128 HB2 0.15 0.10 0.14 -0.04 1.64 2.00 1nj1A1 LEU 128 HB3 0.21 -0.07 0.00 -0.04 1.64 1.74 1nj1A1 LEU 128 HG 0.06 0.12 0.05 -0.04 1.64 1.83 1nj1A1 LEU 128 HD13 0.08 -0.03 0.01 -0.04 0.93 0.95 1nj1A1 LEU 128 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.91 1nj1A1 TRP 129 H 0.22 0.37 0.03 -0.55 7.97 8.04 1nj1A1 TRP 129 HA 0.05 0.00 0.37 -0.75 4.62 4.28 1nj1A1 TRP 129 HB2 0.09 0.01 0.07 -0.04 3.23 3.36 1nj1A1 TRP 129 HB3 0.05 -0.06 0.02 -0.04 3.23 3.21 1nj1A1 TRP 129 HD1 0.05 -0.05 -0.10 -0.04 7.22 7.08 1nj1A1 TRP 129 HE1 0.00 -0.04 -0.01 -0.04 10.20 10.11 1nj1A1 TRP 129 HE3 -0.06 -0.01 -0.07 -0.04 7.59 7.41 1nj1A1 TRP 129 HZ2 -0.18 -0.02 -0.02 -0.04 7.44 7.18 1nj1A1 TRP 129 HZ3 -0.85 -0.02 -0.07 -0.04 7.13 6.15 1nj1A1 TRP 129 HH2 -0.23 -0.04 -0.05 -0.04 7.19 6.82 1nj1A1 VAL 130 H 0.21 0.48 -0.42 -0.55 8.24 7.97 1nj1A1 VAL 130 HA 0.11 0.00 0.80 -0.75 4.13 4.29 1nj1A1 VAL 130 HB 0.11 0.12 -0.01 -0.04 2.12 2.30 1nj1A1 VAL 130 HG13 0.06 -0.02 -0.33 -0.04 0.97 0.65 1nj1A1 VAL 130 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.80 1nj1A1 ARG 131 H 0.07 -0.02 0.17 -0.55 8.46 8.12 1nj1A1 ARG 131 HA 0.07 0.29 0.91 -0.75 4.34 4.86 1nj1A1 ARG 131 HB2 0.04 -0.11 0.13 -0.04 1.90 1.93 1nj1A1 ARG 131 HB3 0.05 -0.07 0.03 -0.04 1.80 1.76 1nj1A1 ARG 131 HG2 0.09 0.14 -0.50 -0.04 1.67 1.37 1nj1A1 ARG 131 HG3 0.07 -0.08 -0.06 -0.04 1.67 1.55 1nj1A1 ARG 131 HD2 0.08 -0.17 0.05 -0.04 3.22 3.14 1nj1A1 ARG 131 HD3 0.08 0.28 0.26 -0.04 3.22 3.81 1nj1A1 SER 132 H 0.02 0.15 0.25 -0.55 8.46 8.34 1nj1A1 SER 132 HA 0.10 0.23 1.15 -0.75 4.49 5.21 1nj1A1 SER 132 HB2 0.00 0.11 0.07 -0.04 3.95 4.10 1nj1A1 SER 132 HB3 -0.05 0.04 0.16 -0.04 3.93 4.04 1nj1A1 HIS 133 H 0.32 0.55 0.25 -0.55 8.41 8.98 1nj1A1 HIS 133 HA -0.00 0.03 0.35 -0.75 4.63 4.25 1nj1A1 HIS 133 HB2 0.11 -0.03 0.10 -0.04 3.26 3.40 1nj1A1 HIS 133 HB3 0.36 0.07 0.12 -0.04 3.20 3.70 1nj1A1 HIS 133 HD2 0.04 0.03 -0.15 -0.04 6.97 6.84 1nj1A1 HIS 133 HE1 0.03 0.04 -0.05 -0.04 7.75 7.74 1nj1A1 THR 134 H -0.47 -0.03 -0.47 -0.55 8.28 6.75 1nj1A1 THR 134 HA -0.21 0.13 0.48 -0.75 4.39 4.04 1nj1A1 THR 134 HB -0.14 0.06 0.03 -0.04 4.32 4.24 1nj1A1 THR 134 HG23 -0.38 -0.01 0.01 -0.04 1.22 0.79 1nj1A1 ASP 135 H -0.10 0.34 -0.25 -0.55 8.40 7.84 1nj1A1 ASP 135 HA -0.06 0.07 0.44 -0.75 4.63 4.33 1nj1A1 ASP 135 HB2 -0.03 0.12 0.16 -0.04 2.71 2.93 1nj1A1 ASP 135 HB3 -0.01 0.04 0.02 -0.04 2.70 2.71 1nj1A1 LEU 136 H -0.11 0.04 -0.27 -0.55 8.37 7.49 1nj1A1 LEU 136 HA -0.16 0.03 0.37 -0.75 4.35 3.84 1nj1A1 LEU 136 HB2 -0.20 0.03 -0.01 -0.04 1.64 1.42 1nj1A1 LEU 136 HB3 -0.21 -0.10 -0.01 -0.04 1.64 1.28 1nj1A1 LEU 136 HG -0.21 0.03 -0.13 -0.04 1.64 1.30 1nj1A1 LEU 136 HD13 -0.73 -0.03 -0.34 -0.04 0.93 -0.21 1nj1A1 LEU 136 HD23 -0.18 0.02 -0.30 -0.04 0.89 0.39 1nj1A1 PRO 137 HA -0.22 0.04 0.48 -0.51 4.44 4.23 1nj1A1 PRO 137 HB2 -0.19 0.05 0.05 -0.04 2.28 2.15 1nj1A1 PRO 137 HB3 0.00 -0.17 0.19 -0.04 2.02 2.00 1nj1A1 PRO 137 HG2 -0.10 0.09 0.08 -0.04 2.03 2.06 1nj1A1 PRO 137 HG3 -0.02 -0.04 0.09 -0.04 2.03 2.02 1nj1A1 PRO 137 HD2 -0.06 0.17 0.40 -0.04 3.68 4.15 1nj1A1 PRO 137 HD3 -0.03 -0.03 0.16 -0.04 3.65 3.71 1nj1A1 MET 138 H -0.37 0.29 0.33 -0.55 8.47 8.17 1nj1A1 MET 138 HA -0.38 0.26 0.95 -0.75 4.52 4.60 1nj1A1 MET 138 HB2 -0.38 -0.12 0.09 -0.04 2.15 1.70 1nj1A1 MET 138 HB3 -0.84 0.01 -0.03 -0.04 2.03 1.13 1nj1A1 MET 138 HG2 -0.10 0.13 -0.04 -0.04 2.63 2.58 1nj1A1 MET 138 HG3 -0.15 -0.01 -0.31 -0.04 2.56 2.05 1nj1A1 MET 138 HE3 0.16 0.04 -0.09 -0.04 2.10 2.16 1nj1A1 ARG 139 H -0.60 0.29 0.16 -0.55 8.46 7.75 1nj1A1 ARG 139 HA -0.32 0.13 1.10 -0.75 4.34 4.49 1nj1A1 ARG 139 HB2 -0.35 0.22 0.25 -0.04 1.90 1.98 1nj1A1 ARG 139 HB3 -0.49 -0.01 0.05 -0.04 1.80 1.31 1nj1A1 ARG 139 HG2 -0.17 -0.08 0.01 -0.04 1.67 1.39 1nj1A1 ARG 139 HG3 -0.26 -0.07 -0.44 -0.04 1.67 0.85 1nj1A1 ARG 139 HD2 -0.51 0.01 -0.08 -0.04 3.22 2.60 1nj1A1 ARG 139 HD3 -0.08 -0.11 -0.07 -0.04 3.22 2.92 1nj1A1 PHE 140 H -0.01 0.64 0.36 -0.55 8.34 8.79 1nj1A1 PHE 140 HA 0.20 0.31 1.16 -0.75 4.62 5.53 1nj1A1 PHE 140 HB2 0.26 -0.07 0.04 -0.04 3.15 3.33 1nj1A1 PHE 140 HB3 0.23 0.03 0.12 -0.04 3.06 3.40 1nj1A1 PHE 140 HD2 0.11 0.11 -0.05 -0.04 7.28 7.40 1nj1A1 PHE 140 HE2 -0.20 0.02 -0.09 -0.04 7.38 7.06 1nj1A1 PHE 140 HZ 0.13 0.05 -0.07 -0.04 7.32 7.38 1nj1A1 TYR 141 H 0.22 0.49 0.30 -0.55 8.29 8.75 1nj1A1 TYR 141 HA 0.09 0.23 0.80 -0.75 4.56 4.93 1nj1A1 TYR 141 HB2 -0.11 0.03 -0.03 -0.04 3.06 2.91 1nj1A1 TYR 141 HB3 -0.06 0.01 -0.31 -0.04 2.98 2.57 1nj1A1 TYR 141 HD2 0.01 -0.01 -0.38 -0.04 7.15 6.72 1nj1A1 TYR 141 HE2 -0.02 0.06 -0.27 -0.04 6.85 6.58 1nj1A1 GLN 142 H 0.15 0.58 0.38 -0.55 8.47 9.03 1nj1A1 GLN 142 HA -0.17 0.17 0.73 -0.75 4.36 4.33 1nj1A1 GLN 142 HB2 0.02 0.07 0.07 -0.04 2.15 2.27 1nj1A1 GLN 142 HB3 0.03 0.00 -0.22 -0.04 2.02 1.80 1nj1A1 GLN 142 HG2 0.07 -0.01 -0.04 -0.04 2.40 2.38 1nj1A1 GLN 142 HG3 0.08 0.00 -0.13 -0.04 2.39 2.30 1nj1A1 GLN 142 HE21 0.02 0.08 -0.10 -0.04 6.97 6.93 1nj1A1 GLN 142 HE22 0.05 -0.04 -0.11 -0.04 7.69 7.55 1nj1A1 VAL 143 H -0.00 0.26 0.13 -0.55 8.24 8.08 1nj1A1 VAL 143 HA 0.03 0.27 0.88 -0.75 4.13 4.56 1nj1A1 VAL 143 HB 0.00 -0.00 0.17 -0.04 2.12 2.25 1nj1A1 VAL 143 HG13 -0.04 0.01 -0.20 -0.04 0.97 0.70 1nj1A1 VAL 143 HG23 0.07 -0.01 -0.16 -0.04 0.95 0.81 1nj1A1 VAL 144 H 0.11 0.58 0.16 -0.55 8.24 8.55 1nj1A1 VAL 144 HA 0.04 0.22 0.95 -0.75 4.13 4.59 1nj1A1 VAL 144 HB 0.06 -0.04 0.11 -0.04 2.12 2.21 1nj1A1 VAL 144 HG13 0.05 -0.02 -0.25 -0.04 0.97 0.71 1nj1A1 VAL 144 HG23 0.13 0.01 -0.26 -0.04 0.95 0.78 1nj1A1 ASN 145 H 0.06 0.15 0.14 -0.55 8.53 8.34 1nj1A1 ASN 145 HA -0.03 0.36 1.03 -0.75 4.76 5.36 1nj1A1 ASN 145 HB2 -0.15 0.01 -0.06 -0.04 2.88 2.64 1nj1A1 ASN 145 HB3 0.01 0.03 0.04 -0.04 2.79 2.83 1nj1A1 ASN 145 HD21 0.19 -0.04 -0.01 -0.04 7.03 7.13 1nj1A1 ASN 145 HD22 0.19 0.00 -0.04 -0.04 7.74 7.85 1nj1A1 THR 146 H -0.24 0.41 0.25 -0.55 8.28 8.15 1nj1A1 THR 146 HA -0.01 0.25 0.92 -0.75 4.39 4.80 1nj1A1 THR 146 HB -0.35 0.14 -0.09 -0.04 4.32 3.97 1nj1A1 THR 146 HG23 -0.33 -0.03 -0.37 -0.04 1.22 0.44 1nj1A1 PHE 147 H 0.10 0.74 0.33 -0.55 8.34 8.96 1nj1A1 PHE 147 HA 0.01 0.40 1.22 -0.75 4.62 5.49 1nj1A1 PHE 147 HB2 -0.01 -0.01 0.00 -0.04 3.15 3.08 1nj1A1 PHE 147 HB3 0.05 -0.02 -0.02 -0.04 3.06 3.02 1nj1A1 PHE 147 HD2 -0.19 0.06 -0.16 -0.04 7.28 6.95 1nj1A1 PHE 147 HE2 -0.10 0.03 -0.16 -0.04 7.38 7.11 1nj1A1 PHE 147 HZ -0.06 -0.03 -0.12 -0.04 7.32 7.07 1nj1A1 ARG 148 H 0.20 0.54 0.29 -0.55 8.46 8.94 1nj1A1 ARG 148 HA 0.18 0.33 0.94 -0.75 4.34 5.03 1nj1A1 ARG 148 HB2 0.09 -0.00 0.11 -0.04 1.90 2.05 1nj1A1 ARG 148 HB3 0.13 -0.02 -0.02 -0.04 1.80 1.85 1nj1A1 ARG 148 HG2 0.13 0.07 0.04 -0.04 1.67 1.87 1nj1A1 ARG 148 HG3 -0.00 -0.09 -0.53 -0.04 1.67 1.01 1nj1A1 ARG 148 HD2 0.09 -0.06 -0.06 -0.04 3.22 3.15 1nj1A1 ARG 148 HD3 0.22 -0.02 -0.04 -0.04 3.22 3.33 1nj1A1 TYR 149 H 0.14 0.74 0.12 -0.55 8.29 8.74 1nj1A1 TYR 149 HA -0.03 0.04 0.59 -0.75 4.56 4.40 1nj1A1 TYR 149 HB2 -0.82 -0.07 -0.15 -0.04 3.06 1.97 1nj1A1 TYR 149 HB3 -0.22 0.03 0.00 -0.04 2.98 2.75 1nj1A1 TYR 149 HD2 -0.13 0.08 -0.02 -0.04 7.15 7.04 1nj1A1 TYR 149 HE2 -0.01 -0.04 -0.03 -0.04 6.85 6.73 1nj1A1 GLU 150 H -0.04 0.23 0.06 -0.55 8.60 8.30 1nj1A1 GLU 150 HA -0.12 0.23 0.89 -0.75 4.29 4.53 1nj1A1 GLU 150 HB2 0.01 0.09 -0.03 -0.04 2.09 2.12 1nj1A1 GLU 150 HB3 -0.00 -0.25 0.15 -0.04 1.99 1.85 1nj1A1 GLU 150 HG2 0.03 0.06 -0.23 -0.04 2.34 2.16 1nj1A1 GLU 150 HG3 0.06 -0.02 -0.56 -0.04 2.34 1.79 1nj1A1 THR 151 H -0.03 0.09 0.07 -0.55 8.28 7.87 1nj1A1 THR 151 HA -0.06 -0.01 0.34 -0.75 4.39 3.90 1nj1A1 THR 151 HB 0.05 0.14 -0.02 -0.04 4.32 4.45 1nj1A1 THR 151 HG23 0.09 -0.47 0.01 -0.04 1.22 0.81 1nj1A1 LYS 152 H -0.15 0.10 0.15 -0.55 8.42 7.97 1nj1A1 LYS 152 HA -0.12 0.13 0.41 -0.75 4.32 3.99 1nj1A1 LYS 152 HB2 -0.43 -0.02 0.02 -0.04 1.87 1.40 1nj1A1 LYS 152 HB3 -0.17 0.01 0.11 -0.04 1.79 1.70 1nj1A1 LYS 152 HG2 -0.11 0.05 0.05 -0.04 1.46 1.41 1nj1A1 LYS 152 HG3 -0.14 -0.05 0.11 -0.04 1.46 1.33 1nj1A1 LYS 152 HD2 -0.17 -0.01 0.02 -0.04 1.69 1.50 1nj1A1 LYS 152 HD3 -0.10 0.00 0.02 -0.04 1.68 1.57 1nj1A1 LYS 152 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 1nj1A1 LYS 152 HE3 -0.06 -0.00 0.01 -0.04 2.99 2.89 1nj1A1 HIS 153 H -0.08 -0.07 -0.50 -0.55 8.41 7.22 1nj1A1 HIS 153 HA 0.05 0.10 0.65 -0.75 4.63 4.68 1nj1A1 HIS 153 HB2 0.05 -0.04 0.09 -0.04 3.26 3.32 1nj1A1 HIS 153 HB3 0.07 0.04 -0.04 -0.04 3.20 3.23 1nj1A1 HIS 153 HD2 0.02 -0.01 0.00 -0.04 6.97 6.94 1nj1A1 HIS 153 HE1 0.02 0.01 -0.04 -0.04 7.75 7.69 1nj1A1 THR 154 H 0.12 0.24 0.22 -0.55 8.28 8.31 1nj1A1 THR 154 HA 0.11 0.24 0.62 -0.75 4.39 4.61 1nj1A1 THR 154 HB 0.12 -0.02 0.16 -0.04 4.32 4.54 1nj1A1 THR 154 HG23 0.14 -0.05 -0.13 -0.04 1.22 1.14 1nj1A1 ARG 155 H 0.13 0.56 0.29 -0.55 8.46 8.89 1nj1A1 ARG 155 HA 0.17 0.24 0.89 -0.75 4.34 4.89 1nj1A1 ARG 155 HB2 0.11 -0.12 0.03 -0.04 1.90 1.89 1nj1A1 ARG 155 HB3 0.11 0.06 -0.03 -0.04 1.80 1.90 1nj1A1 ARG 155 HG2 0.20 0.04 -0.11 -0.04 1.67 1.76 1nj1A1 ARG 155 HG3 0.18 0.02 -0.67 -0.04 1.67 1.15 1nj1A1 ARG 155 HD2 0.23 -0.01 -0.11 -0.04 3.22 3.30 1nj1A1 ARG 155 HD3 0.29 -0.02 -0.09 -0.04 3.22 3.37 1nj1A1 PRO 156 HA 0.13 -0.03 0.35 -0.51 4.44 4.38 1nj1A1 PRO 156 HB2 -0.26 0.07 0.01 -0.04 2.28 2.06 1nj1A1 PRO 156 HB3 -0.41 0.03 -0.00 -0.04 2.02 1.59 1nj1A1 PRO 156 HG2 -0.52 0.08 0.04 -0.04 2.03 1.59 1nj1A1 PRO 156 HG3 -0.26 0.03 0.02 -0.04 2.03 1.79 1nj1A1 PRO 156 HD2 -0.01 0.13 0.15 -0.04 3.68 3.92 1nj1A1 PRO 156 HD3 0.14 0.24 0.19 -0.04 3.65 4.18 1nj1A1 LEU 157 H 0.08 0.11 0.08 -0.55 8.37 8.10 1nj1A1 LEU 157 HA 0.07 -0.05 0.27 -0.75 4.35 3.89 1nj1A1 LEU 157 HB2 0.15 0.25 -0.11 -0.04 1.64 1.89 1nj1A1 LEU 157 HB3 0.11 0.01 0.01 -0.04 1.64 1.73 1nj1A1 LEU 157 HG -0.21 -0.09 -0.30 -0.04 1.64 1.00 1nj1A1 LEU 157 HD13 -0.00 0.02 -0.17 -0.04 0.93 0.74 1nj1A1 LEU 157 HD23 -0.22 -0.00 -0.03 -0.04 0.89 0.60 1nj1A1 ILE 158 H 0.07 0.23 -1.04 -0.55 8.25 6.96 1nj1A1 ILE 158 HA 0.01 0.16 0.97 -0.75 4.18 4.56 1nj1A1 ILE 158 HB -0.05 -0.03 -0.11 -0.04 1.89 1.66 1nj1A1 ILE 158 HG12 -0.16 -0.01 -0.13 -0.04 1.49 1.14 1nj1A1 ILE 158 HG13 -0.02 0.13 -0.28 -0.04 1.21 1.01 1nj1A1 ILE 158 HG23 -0.21 -0.00 -0.13 -0.04 0.93 0.54 1nj1A1 ILE 158 HD13 -0.58 -0.01 -0.10 -0.04 0.88 0.14 1nj1A1 ARG 159 H 0.08 0.58 0.02 -0.55 8.46 8.58 1nj1A1 ARG 159 HA 0.08 0.17 0.71 -0.75 4.34 4.55 1nj1A1 ARG 159 HB2 0.11 0.03 -0.07 -0.04 1.90 1.92 1nj1A1 ARG 159 HB3 0.12 -0.12 0.24 -0.04 1.80 1.99 1nj1A1 ARG 159 HG2 0.10 0.20 0.04 -0.04 1.67 1.96 1nj1A1 ARG 159 HG3 0.08 0.05 -0.10 -0.04 1.67 1.66 1nj1A1 ARG 159 HD2 0.12 -0.05 0.02 -0.04 3.22 3.26 1nj1A1 ARG 159 HD3 0.09 -0.07 0.00 -0.04 3.22 3.20 1nj1A1 VAL 160 H 0.06 0.16 -0.05 -0.55 8.24 7.86 1nj1A1 VAL 160 HA 0.02 0.15 0.99 -0.75 4.13 4.53 1nj1A1 VAL 160 HB -0.07 0.15 0.08 -0.04 2.12 2.24 1nj1A1 VAL 160 HG13 0.03 -0.03 -0.14 -0.04 0.97 0.79 1nj1A1 VAL 160 HG23 0.02 -0.02 -0.24 -0.04 0.95 0.68 1nj1A1 ARG 161 H -0.01 0.53 0.41 -0.55 8.46 8.83 1nj1A1 ARG 161 HA 0.14 0.32 0.72 -0.75 4.34 4.77 1nj1A1 ARG 161 HB2 0.10 0.04 0.05 -0.04 1.90 2.05 1nj1A1 ARG 161 HB3 0.33 -0.07 0.01 -0.04 1.80 2.03 1nj1A1 ARG 161 HG2 0.10 -0.15 0.07 -0.04 1.67 1.65 1nj1A1 ARG 161 HG3 0.20 0.22 0.07 -0.04 1.67 2.12 1nj1A1 ARG 161 HD2 0.40 -0.07 0.05 -0.04 3.22 3.56 1nj1A1 ARG 161 HD3 0.16 0.15 0.10 -0.04 3.22 3.58 1nj1A1 GLU 162 H -0.09 0.34 0.17 -0.55 8.60 8.47 1nj1A1 GLU 162 HA -0.71 0.40 1.06 -0.75 4.29 4.29 1nj1A1 GLU 162 HB2 -0.16 0.02 -0.01 -0.04 2.09 1.89 1nj1A1 GLU 162 HB3 -0.14 -0.09 0.22 -0.04 1.99 1.95 1nj1A1 GLU 162 HG2 -0.20 -0.12 -0.31 -0.04 2.34 1.67 1nj1A1 GLU 162 HG3 -0.82 0.12 -0.17 -0.04 2.34 1.43 1nj1A1 ILE 163 H -0.33 0.67 0.07 -0.55 8.25 8.12 1nj1A1 ILE 163 HA 0.01 -0.03 0.58 -0.75 4.18 3.98 1nj1A1 ILE 163 HB -0.13 -0.02 0.20 -0.04 1.89 1.90 1nj1A1 ILE 163 HG12 0.03 -0.07 -0.09 -0.04 1.49 1.31 1nj1A1 ILE 163 HG13 -0.09 0.14 -0.16 -0.04 1.21 1.06 1nj1A1 ILE 163 HG23 0.21 -0.04 -0.08 -0.04 0.93 0.97 1nj1A1 ILE 163 HD13 -0.03 0.02 -0.07 -0.04 0.88 0.76 1nj1A1 THR 164 H 0.10 0.20 0.19 -0.55 8.28 8.23 1nj1A1 THR 164 HA 0.00 0.10 0.46 -0.75 4.39 4.20 1nj1A1 THR 164 HB 0.16 0.04 0.08 -0.04 4.32 4.55 1nj1A1 THR 164 HG23 0.14 0.06 0.04 -0.04 1.22 1.42 1nj1A1 THR 165 H 0.12 -0.08 -0.31 -0.55 8.28 7.46 1nj1A1 THR 165 HA -0.01 0.34 0.86 -0.75 4.39 4.82 1nj1A1 THR 165 HB 0.05 -0.13 0.01 -0.04 4.32 4.21 1nj1A1 THR 165 HG23 -0.13 0.03 -0.07 -0.04 1.22 1.02 1nj1A1 PHE 166 H 0.17 0.68 -0.05 -0.55 8.34 8.59 1nj1A1 PHE 166 HA -0.01 0.17 0.84 -0.75 4.62 4.87 1nj1A1 PHE 166 HB2 -0.02 -0.06 0.06 -0.04 3.15 3.09 1nj1A1 PHE 166 HB3 -0.02 0.01 0.06 -0.04 3.06 3.07 1nj1A1 PHE 166 HD2 0.01 -0.08 -0.13 -0.04 7.28 7.03 1nj1A1 PHE 166 HE2 0.04 -0.10 -0.10 -0.04 7.38 7.17 1nj1A1 PHE 166 HZ 0.05 -0.05 -0.07 -0.04 7.32 7.21 1nj1A1 LYS 167 H -0.31 0.56 0.36 -0.55 8.42 8.48 1nj1A1 LYS 167 HA -0.07 0.33 1.09 -0.75 4.32 4.91 1nj1A1 LYS 167 HB2 -0.15 0.02 0.00 -0.04 1.87 1.70 1nj1A1 LYS 167 HB3 -0.25 -0.10 0.22 -0.04 1.79 1.62 1nj1A1 LYS 167 HG2 -0.03 0.08 -0.12 -0.04 1.46 1.35 1nj1A1 LYS 167 HG3 -0.11 -0.00 -0.12 -0.04 1.46 1.18 1nj1A1 LYS 167 HD2 -0.37 0.01 -0.16 -0.04 1.69 1.13 1nj1A1 LYS 167 HD3 -0.32 -0.00 -0.08 -0.04 1.68 1.24 1nj1A1 LYS 167 HE2 -0.21 -0.18 0.01 -0.04 2.99 2.57 1nj1A1 LYS 167 HE3 -0.20 -0.00 -0.50 -0.04 2.99 2.25 1nj1A1 GLU 168 H -0.04 0.58 0.36 -0.55 8.60 8.95 1nj1A1 GLU 168 HA -0.32 0.24 1.11 -0.75 4.29 4.58 1nj1A1 GLU 168 HB2 -0.01 -0.03 -0.02 -0.04 2.09 1.99 1nj1A1 GLU 168 HB3 -0.11 0.00 -0.11 -0.04 1.99 1.73 1nj1A1 GLU 168 HG2 0.15 0.15 0.07 -0.04 2.34 2.67 1nj1A1 GLU 168 HG3 0.19 -0.04 -0.00 -0.04 2.34 2.45 1nj1A1 ALA 169 H -0.42 0.67 0.44 -0.55 8.40 8.55 1nj1A1 ALA 169 HA 0.03 0.24 1.20 -0.75 4.34 5.06 1nj1A1 ALA 169 HB3 -0.76 -0.01 0.09 -0.04 1.41 0.69 1nj1A1 HIS 170 H 0.21 0.76 0.32 -0.55 8.41 9.15 1nj1A1 HIS 170 HA -0.01 0.15 1.07 -0.75 4.63 5.08 1nj1A1 HIS 170 HB2 0.37 -0.02 0.03 -0.04 3.26 3.60 1nj1A1 HIS 170 HB3 0.38 0.03 0.02 -0.04 3.20 3.58 1nj1A1 HIS 170 HD2 -0.02 0.08 -0.54 -0.04 6.97 6.44 1nj1A1 HIS 170 HE1 -0.30 -0.15 -0.18 -0.04 7.75 7.07 1nj1A1 THR 171 H 0.10 0.64 0.42 -0.55 8.28 8.89 1nj1A1 THR 171 HA -0.14 0.35 1.25 -0.75 4.39 5.09 1nj1A1 THR 171 HB -0.18 0.08 0.14 -0.04 4.32 4.31 1nj1A1 THR 171 HG23 0.13 -0.01 -0.14 -0.04 1.22 1.16 1nj1A1 ILE 172 H -0.49 0.65 0.41 -0.55 8.25 8.27 1nj1A1 ILE 172 HA -0.17 0.16 0.96 -0.75 4.18 4.37 1nj1A1 ILE 172 HB -0.30 -0.08 0.10 -0.04 1.89 1.58 1nj1A1 ILE 172 HG12 -0.14 0.03 -0.23 -0.04 1.49 1.11 1nj1A1 ILE 172 HG13 -0.27 -0.06 -0.53 -0.04 1.21 0.31 1nj1A1 ILE 172 HG23 -0.14 0.00 -0.15 -0.04 0.93 0.60 1nj1A1 ILE 172 HD13 -0.71 0.01 -0.15 -0.04 0.88 -0.01 1nj1A1 HIS 173 H -0.01 0.59 0.30 -0.55 8.41 8.75 1nj1A1 HIS 173 HA -0.11 0.17 0.96 -0.75 4.63 4.91 1nj1A1 HIS 173 HB2 0.05 0.01 -0.04 -0.04 3.26 3.24 1nj1A1 HIS 173 HB3 -0.03 -0.15 0.07 -0.04 3.20 3.06 1nj1A1 HIS 173 HD2 0.03 0.06 -0.24 -0.04 6.97 6.78 1nj1A1 HIS 173 HE1 -0.06 0.07 -0.09 -0.04 7.75 7.63 1nj1A1 ALA 174 H -0.02 0.15 0.16 -0.55 8.40 8.15 1nj1A1 ALA 174 HA -0.54 0.19 0.58 -0.75 4.34 3.81 1nj1A1 ALA 174 HB3 -0.09 0.02 0.09 -0.04 1.41 1.38 1nj1A1 THR 175 H 0.06 0.06 0.09 -0.55 8.28 7.95 1nj1A1 THR 175 HA 0.09 0.35 1.01 -0.75 4.39 5.09 1nj1A1 THR 175 HB -0.04 0.02 0.11 -0.04 4.32 4.37 1nj1A1 THR 175 HG23 0.06 0.06 -0.06 -0.04 1.22 1.24 1nj1A1 ALA 176 H -0.78 0.27 0.14 -0.55 8.40 7.49 1nj1A1 ALA 176 HA -0.62 0.07 0.36 -0.75 4.34 3.40 1nj1A1 ALA 176 HB3 -0.22 0.04 0.08 -0.04 1.41 1.27 1nj1A1 SER 177 H -0.16 0.07 -0.27 -0.55 8.46 7.55 1nj1A1 SER 177 HA -0.06 0.11 0.36 -0.75 4.49 4.14 1nj1A1 SER 177 HB2 -0.05 0.04 0.07 -0.04 3.95 3.97 1nj1A1 SER 177 HB3 -0.06 -0.06 0.04 -0.04 3.93 3.81 1nj1A1 GLU 178 H -0.11 0.13 -0.23 -0.55 8.60 7.84 1nj1A1 GLU 178 HA -0.14 0.11 0.40 -0.75 4.29 3.91 1nj1A1 GLU 178 HB2 -0.07 0.03 0.11 -0.04 2.09 2.12 1nj1A1 GLU 178 HB3 -0.15 0.09 0.04 -0.04 1.99 1.92 1nj1A1 GLU 178 HG2 -0.04 0.11 0.03 -0.04 2.34 2.40 1nj1A1 GLU 178 HG3 -0.04 -0.11 0.05 -0.04 2.34 2.20 1nj1A1 ALA 179 H -0.17 0.30 -0.31 -0.55 8.40 7.66 1nj1A1 ALA 179 HA -0.47 0.07 0.31 -0.75 4.34 3.50 1nj1A1 ALA 179 HB3 0.05 0.04 -0.02 -0.04 1.41 1.43 1nj1A1 GLU 180 H -0.06 0.50 -0.09 -0.55 8.60 8.41 1nj1A1 GLU 180 HA 0.06 -0.01 0.35 -0.75 4.29 3.93 1nj1A1 GLU 180 HB2 -0.01 0.14 0.10 -0.04 2.09 2.27 1nj1A1 GLU 180 HB3 0.04 -0.00 0.03 -0.04 1.99 2.02 1nj1A1 GLU 180 HG2 0.16 -0.06 0.03 -0.04 2.34 2.44 1nj1A1 GLU 180 HG3 0.03 0.19 0.10 -0.04 2.34 2.61 1nj1A1 GLU 181 H -0.11 0.35 -0.40 -0.55 8.60 7.89 1nj1A1 GLU 181 HA -0.06 0.03 0.40 -0.75 4.29 3.91 1nj1A1 GLU 181 HB2 -0.08 0.01 0.09 -0.04 2.09 2.08 1nj1A1 GLU 181 HB3 -0.14 0.17 0.17 -0.04 1.99 2.16 1nj1A1 GLU 181 HG2 -0.07 -0.00 -0.14 -0.04 2.34 2.09 1nj1A1 GLU 181 HG3 -0.05 -0.02 0.02 -0.04 2.34 2.25 1nj1A1 GLN 182 H -0.22 0.53 -0.17 -0.55 8.47 8.07 1nj1A1 GLN 182 HA -0.09 0.03 0.37 -0.75 4.36 3.92 1nj1A1 GLN 182 HB2 -0.37 0.06 0.10 -0.04 2.15 1.90 1nj1A1 GLN 182 HB3 -0.07 0.06 0.13 -0.04 2.02 2.10 1nj1A1 GLN 182 HG2 0.42 -0.03 -0.06 -0.04 2.40 2.68 1nj1A1 GLN 182 HG3 0.14 -0.06 -0.16 -0.04 2.39 2.27 1nj1A1 GLN 182 HE21 0.03 0.08 -0.08 -0.04 6.97 6.96 1nj1A1 GLN 182 HE22 0.18 -0.05 -0.09 -0.04 7.69 7.68 1nj1A1 VAL 183 H -0.08 0.59 -0.09 -0.55 8.24 8.11 1nj1A1 VAL 183 HA -0.17 -0.03 0.32 -0.75 4.13 3.49 1nj1A1 VAL 183 HB 0.03 0.21 0.11 -0.04 2.12 2.42 1nj1A1 VAL 183 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.81 1nj1A1 VAL 183 HG23 -0.06 0.02 -0.07 -0.04 0.95 0.79 1nj1A1 GLU 184 H -0.06 0.44 -0.40 -0.55 8.60 8.04 1nj1A1 GLU 184 HA -0.04 -0.01 0.38 -0.75 4.29 3.87 1nj1A1 GLU 184 HB2 -0.05 0.22 0.17 -0.04 2.09 2.40 1nj1A1 GLU 184 HB3 -0.03 -0.04 -0.01 -0.04 1.99 1.87 1nj1A1 GLU 184 HG2 -0.01 0.13 0.04 -0.04 2.34 2.46 1nj1A1 GLU 184 HG3 -0.02 -0.04 0.00 -0.04 2.34 2.25 1nj1A1 ARG 185 H -0.10 0.44 -0.13 -0.55 8.46 8.12 1nj1A1 ARG 185 HA -0.08 0.02 0.44 -0.75 4.34 3.97 1nj1A1 ARG 185 HB2 -0.10 0.10 0.15 -0.04 1.90 2.00 1nj1A1 ARG 185 HB3 -0.07 -0.02 -0.02 -0.04 1.80 1.66 1nj1A1 ARG 185 HG2 -0.05 -0.04 -0.00 -0.04 1.67 1.53 1nj1A1 ARG 185 HG3 -0.07 0.25 0.02 -0.04 1.67 1.83 1nj1A1 ARG 185 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.07 1nj1A1 ARG 185 HD3 -0.04 0.02 -0.04 -0.04 3.22 3.12 1nj1A1 ALA 186 H -0.33 0.68 -0.08 -0.55 8.40 8.12 1nj1A1 ALA 186 HA -0.63 0.04 0.36 -0.75 4.34 3.35 1nj1A1 ALA 186 HB3 -1.28 0.02 0.03 -0.04 1.41 0.14 1nj1A1 VAL 187 H -0.21 0.54 -0.21 -0.55 8.24 7.80 1nj1A1 VAL 187 HA 0.13 -0.02 0.29 -0.75 4.13 3.78 1nj1A1 VAL 187 HB -0.01 0.19 0.13 -0.04 2.12 2.39 1nj1A1 VAL 187 HG13 0.12 -0.01 -0.18 -0.04 0.97 0.86 1nj1A1 VAL 187 HG23 0.05 0.03 -0.01 -0.04 0.95 0.97 1nj1A1 GLU 188 H -0.07 0.44 -0.29 -0.55 8.60 8.13 1nj1A1 GLU 188 HA 0.05 0.01 0.43 -0.75 4.29 4.03 1nj1A1 GLU 188 HB2 -0.04 0.13 0.14 -0.04 2.09 2.28 1nj1A1 GLU 188 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.93 1nj1A1 GLU 188 HG2 -0.01 0.25 0.07 -0.04 2.34 2.60 1nj1A1 GLU 188 HG3 -0.01 -0.05 -0.00 -0.04 2.34 2.24 1nj1A1 ILE 189 H -0.15 0.50 -0.23 -0.55 8.25 7.82 1nj1A1 ILE 189 HA -0.05 0.03 0.43 -0.75 4.18 3.84 1nj1A1 ILE 189 HB -0.28 0.10 0.18 -0.04 1.89 1.85 1nj1A1 ILE 189 HG12 -0.05 -0.01 -0.06 -0.04 1.49 1.34 1nj1A1 ILE 189 HG13 -0.07 0.07 -0.02 -0.04 1.21 1.15 1nj1A1 ILE 189 HG23 -0.11 -0.02 -0.19 -0.04 0.93 0.56 1nj1A1 ILE 189 HD13 0.02 -0.03 -0.16 -0.04 0.88 0.67 1nj1A1 TYR 190 H -0.20 0.61 -0.09 -0.55 8.29 8.05 1nj1A1 TYR 190 HA -0.50 0.02 0.43 -0.75 4.56 3.76 1nj1A1 TYR 190 HB2 -0.66 0.09 0.06 -0.04 3.06 2.51 1nj1A1 TYR 190 HB3 -1.18 -0.02 -0.07 -0.04 2.98 1.67 1nj1A1 TYR 190 HD2 -0.54 -0.03 -0.19 -0.04 7.15 6.35 1nj1A1 TYR 190 HE2 -0.20 -0.01 -0.10 -0.04 6.85 6.50 1nj1A1 LYS 191 H 0.06 0.56 -0.19 -0.55 8.42 8.30 1nj1A1 LYS 191 HA -0.03 0.02 0.32 -0.75 4.32 3.87 1nj1A1 LYS 191 HB2 0.13 0.10 0.16 -0.04 1.87 2.22 1nj1A1 LYS 191 HB3 0.26 -0.03 -0.04 -0.04 1.79 1.94 1nj1A1 LYS 191 HG2 0.33 -0.04 -0.01 -0.04 1.46 1.69 1nj1A1 LYS 191 HG3 0.29 0.20 0.01 -0.04 1.46 1.92 1nj1A1 LYS 191 HD2 0.15 -0.01 -0.03 -0.04 1.69 1.76 1nj1A1 LYS 191 HD3 0.26 -0.01 -0.03 -0.04 1.68 1.85 1nj1A1 LYS 191 HE2 0.22 -0.01 -0.06 -0.04 2.99 3.10 1nj1A1 LYS 191 HE3 0.13 -0.02 -0.13 -0.04 2.99 2.93 1nj1A1 GLU 192 H 0.05 0.53 -0.23 -0.55 8.60 8.40 1nj1A1 GLU 192 HA 0.10 -0.01 0.36 -0.75 4.29 3.99 1nj1A1 GLU 192 HB2 0.04 0.01 0.12 -0.04 2.09 2.22 1nj1A1 GLU 192 HB3 0.02 0.12 0.12 -0.04 1.99 2.22 1nj1A1 GLU 192 HG2 0.05 0.01 -0.16 -0.04 2.34 2.20 1nj1A1 GLU 192 HG3 0.04 -0.05 0.02 -0.04 2.34 2.31 1nj1A1 PHE 193 H 0.03 0.53 -0.19 -0.55 8.34 8.15 1nj1A1 PHE 193 HA -0.13 0.02 0.37 -0.75 4.62 4.13 1nj1A1 PHE 193 HB2 -0.28 0.02 0.10 -0.04 3.15 2.96 1nj1A1 PHE 193 HB3 -0.69 0.03 0.21 -0.04 3.06 2.56 1nj1A1 PHE 193 HD2 -0.65 0.01 -0.05 -0.04 7.28 6.55 1nj1A1 PHE 193 HE2 -0.17 0.03 -0.02 -0.04 7.38 7.18 1nj1A1 PHE 193 HZ -0.11 -0.02 -0.08 -0.04 7.32 7.07 1nj1A1 PHE 194 H -0.34 0.76 -0.02 -0.55 8.34 8.18 1nj1A1 PHE 194 HA -0.32 -0.03 0.38 -0.75 4.62 3.90 1nj1A1 PHE 194 HB2 -0.05 0.08 0.11 -0.04 3.15 3.25 1nj1A1 PHE 194 HB3 0.15 0.17 -0.02 -0.04 3.06 3.32 1nj1A1 PHE 194 HD2 -0.46 -0.02 -0.13 -0.04 7.28 6.63 1nj1A1 PHE 194 HE2 -0.55 -0.09 -0.07 -0.04 7.38 6.63 1nj1A1 PHE 194 HZ -0.36 0.29 0.04 -0.04 7.32 7.25 1nj1A1 ASN 195 H 0.26 0.83 -0.06 -0.55 8.53 9.01 1nj1A1 ASN 195 HA 0.33 0.01 0.36 -0.75 4.76 4.70 1nj1A1 ASN 195 HB2 0.16 0.07 0.11 -0.04 2.88 3.18 1nj1A1 ASN 195 HB3 0.16 -0.09 0.03 -0.04 2.79 2.85 1nj1A1 ASN 195 HD21 0.28 -0.09 -0.09 -0.04 7.03 7.09 1nj1A1 ASN 195 HD22 0.15 -0.05 -0.10 -0.04 7.74 7.70 1nj1A1 SER 196 H 0.05 0.55 -0.39 -0.55 8.46 8.12 1nj1A1 SER 196 HA 0.04 -0.04 0.43 -0.75 4.49 4.17 1nj1A1 SER 196 HB2 -0.01 0.25 0.15 -0.04 3.95 4.30 1nj1A1 SER 196 HB3 0.02 -0.12 0.07 -0.04 3.93 3.86 1nj1A1 LEU 197 H -0.02 0.42 -0.24 -0.55 8.37 7.98 1nj1A1 LEU 197 HA -0.00 0.08 0.74 -0.75 4.35 4.41 1nj1A1 LEU 197 HB2 -0.04 0.01 0.10 -0.04 1.64 1.66 1nj1A1 LEU 197 HB3 -0.01 -0.04 0.14 -0.04 1.64 1.69 1nj1A1 LEU 197 HG -0.52 0.18 -0.05 -0.04 1.64 1.20 1nj1A1 LEU 197 HD13 -0.49 -0.03 -0.05 -0.04 0.93 0.33 1nj1A1 LEU 197 HD23 -0.08 0.00 -0.09 -0.04 0.89 0.68 1nj1A1 GLY 198 H 0.12 0.35 -0.41 -0.55 8.43 7.94 1nj1A1 GLY 198 HA2 0.20 -0.01 0.30 -0.51 4.01 3.98 1nj1A1 GLY 198 HA3 0.15 0.00 0.33 -0.51 4.01 3.98 1nj1A1 ILE 199 H 0.16 0.38 -0.25 -0.55 8.25 7.98 1nj1A1 ILE 199 HA -0.13 0.21 0.71 -0.75 4.18 4.21 1nj1A1 ILE 199 HB 0.02 -0.10 0.04 -0.04 1.89 1.81 1nj1A1 ILE 199 HG12 -0.14 0.05 -0.17 -0.04 1.49 1.19 1nj1A1 ILE 199 HG13 0.04 0.15 -0.27 -0.04 1.21 1.09 1nj1A1 ILE 199 HG23 -0.32 -0.01 -0.18 -0.04 0.93 0.38 1nj1A1 ILE 199 HD13 -0.06 -0.05 -0.05 -0.04 0.88 0.69 1nj1A1 PRO 200 HA -1.50 0.06 0.53 -0.51 4.44 3.02 1nj1A1 PRO 200 HB2 -1.53 -0.03 0.00 -0.04 2.28 0.68 1nj1A1 PRO 200 HB3 -1.99 0.04 -0.07 -0.04 2.02 -0.04 1nj1A1 PRO 200 HG2 -0.52 -0.11 0.02 -0.04 2.03 1.38 1nj1A1 PRO 200 HG3 -0.51 0.20 -0.06 -0.04 2.03 1.62 1nj1A1 PRO 200 HD2 -0.34 0.04 0.24 -0.04 3.68 3.58 1nj1A1 PRO 200 HD3 -0.35 0.34 0.16 -0.04 3.65 3.76 1nj1A1 TYR 201 H -1.55 0.22 0.18 -0.55 8.29 6.59 1nj1A1 TYR 201 HA -0.29 0.25 0.74 -0.75 4.56 4.51 1nj1A1 TYR 201 HB2 0.06 -0.09 -0.10 -0.04 3.06 2.89 1nj1A1 TYR 201 HB3 -0.19 0.11 -0.31 -0.04 2.98 2.55 1nj1A1 TYR 201 HD2 0.04 0.09 -0.39 -0.04 7.15 6.84 1nj1A1 TYR 201 HE2 0.38 0.03 -0.05 -0.04 6.85 7.17 1nj1A1 LEU 202 H -0.04 0.60 0.34 -0.55 8.37 8.73 1nj1A1 LEU 202 HA -0.10 0.13 0.83 -0.75 4.35 4.46 1nj1A1 LEU 202 HB2 -0.21 0.04 -0.08 -0.04 1.64 1.35 1nj1A1 LEU 202 HB3 -0.17 -0.02 0.06 -0.04 1.64 1.47 1nj1A1 LEU 202 HG -0.36 -0.02 -0.45 -0.04 1.64 0.77 1nj1A1 LEU 202 HD13 -0.66 -0.00 -0.07 -0.04 0.93 0.15 1nj1A1 LEU 202 HD23 -0.51 -0.01 -0.19 -0.04 0.89 0.14 1nj1A1 ILE 203 H -0.11 0.20 0.11 -0.55 8.25 7.90 1nj1A1 ILE 203 HA -0.32 0.36 1.04 -0.75 4.18 4.50 1nj1A1 ILE 203 HB -0.14 -0.02 0.10 -0.04 1.89 1.78 1nj1A1 ILE 203 HG12 -1.37 0.03 -0.18 -0.04 1.49 -0.08 1nj1A1 ILE 203 HG13 -0.06 -0.04 -0.25 -0.04 1.21 0.82 1nj1A1 ILE 203 HG23 -0.29 -0.01 -0.14 -0.04 0.93 0.45 1nj1A1 ILE 203 HD13 -0.10 -0.00 -0.08 -0.04 0.88 0.66 1nj1A1 THR 204 H -0.10 0.49 0.32 -0.55 8.28 8.44 1nj1A1 THR 204 HA -0.02 0.28 0.83 -0.75 4.39 4.72 1nj1A1 THR 204 HB 0.03 -0.10 -0.20 -0.04 4.32 4.01 1nj1A1 THR 204 HG23 -0.14 0.00 -0.55 -0.04 1.22 0.49 1nj1A1 ARG 205 H 0.02 0.46 0.30 -0.55 8.46 8.68 1nj1A1 ARG 205 HA 0.06 0.20 1.05 -0.75 4.34 4.90 1nj1A1 ARG 205 HB2 0.02 -0.01 0.08 -0.04 1.90 1.94 1nj1A1 ARG 205 HB3 -0.01 -0.11 0.23 -0.04 1.80 1.87 1nj1A1 ARG 205 HG2 0.04 0.20 -0.02 -0.04 1.67 1.86 1nj1A1 ARG 205 HG3 0.05 -0.06 -0.00 -0.04 1.67 1.61 1nj1A1 ARG 205 HD2 -0.05 -0.04 -0.00 -0.04 3.22 3.09 1nj1A1 ARG 205 HD3 -0.07 -0.02 -0.01 -0.04 3.22 3.08 1nj1A1 ARG 206 H 0.05 0.36 0.25 -0.55 8.46 8.56 1nj1A1 ARG 206 HA -0.06 0.25 0.49 -0.75 4.34 4.26 1nj1A1 ARG 206 HB2 0.04 -0.13 0.04 -0.04 1.90 1.81 1nj1A1 ARG 206 HB3 -0.07 0.03 -0.02 -0.04 1.80 1.69 1nj1A1 ARG 206 HG2 0.05 -0.07 -0.03 -0.04 1.67 1.58 1nj1A1 ARG 206 HG3 0.09 -0.05 -0.09 -0.04 1.67 1.57 1nj1A1 ARG 206 HD2 -0.02 0.46 0.18 -0.04 3.22 3.79 1nj1A1 ARG 206 HD3 0.04 -0.09 -0.01 -0.04 3.22 3.12 1nj1A1 PRO 207 HA -0.34 0.13 0.47 -0.51 4.44 4.20 1nj1A1 PRO 207 HB2 -2.10 -0.14 0.02 -0.04 2.28 0.02 1nj1A1 PRO 207 HB3 -1.96 0.00 0.06 -0.04 2.02 0.08 1nj1A1 PRO 207 HG2 -0.52 0.10 0.01 -0.04 2.03 1.58 1nj1A1 PRO 207 HG3 -0.32 0.00 -0.03 -0.04 2.03 1.64 1nj1A1 PRO 207 HD2 -0.34 0.09 0.17 -0.04 3.68 3.56 1nj1A1 PRO 207 HD3 -0.18 0.30 0.08 -0.04 3.65 3.81 1nj1A1 PRO 208 HA 0.01 0.11 0.43 -0.51 4.44 4.48 1nj1A1 PRO 208 HB2 0.14 0.04 0.09 -0.04 2.28 2.51 1nj1A1 PRO 208 HB3 0.07 0.08 0.16 -0.04 2.02 2.29 1nj1A1 PRO 208 HG2 0.36 -0.03 0.03 -0.04 2.03 2.35 1nj1A1 PRO 208 HG3 0.14 0.06 0.09 -0.04 2.03 2.28 1nj1A1 PRO 208 HD2 -0.17 0.04 0.21 -0.04 3.68 3.72 1nj1A1 PRO 208 HD3 -0.07 0.20 0.20 -0.04 3.65 3.94 1nj1A1 TRP 209 H -0.50 0.04 -0.61 -0.55 7.97 6.35 1nj1A1 TRP 209 HA 0.05 0.24 0.85 -0.75 4.62 5.02 1nj1A1 TRP 209 HB2 0.04 0.05 0.10 -0.04 3.23 3.38 1nj1A1 TRP 209 HB3 0.06 -0.06 -0.04 -0.04 3.23 3.16 1nj1A1 TRP 209 HD1 0.04 0.07 -0.24 -0.04 7.22 7.05 1nj1A1 TRP 209 HE1 0.03 0.04 -0.07 -0.04 10.20 10.15 1nj1A1 TRP 209 HE3 0.11 0.00 -0.06 -0.04 7.59 7.60 1nj1A1 TRP 209 HZ2 -0.00 0.03 -0.08 -0.04 7.44 7.35 1nj1A1 TRP 209 HZ3 0.27 -0.02 -0.16 -0.04 7.13 7.18 1nj1A1 TRP 209 HH2 0.45 -0.03 -0.10 -0.04 7.19 7.47 1nj1A1 ASP 210 H -0.30 0.38 -0.14 -0.55 8.40 7.79 1nj1A1 ASP 210 HA 0.04 0.21 0.82 -0.75 4.63 4.95 1nj1A1 ASP 210 HB2 -0.26 0.05 0.04 -0.04 2.71 2.50 1nj1A1 ASP 210 HB3 -0.04 0.01 0.06 -0.04 2.70 2.69 1nj1A1 LYS 211 H -0.00 0.02 -0.24 -0.55 8.42 7.64 1nj1A1 LYS 211 HA 0.13 0.00 0.27 -0.75 4.32 3.97 1nj1A1 LYS 211 HB2 0.16 -0.13 -0.13 -0.04 1.87 1.73 1nj1A1 LYS 211 HB3 0.09 0.02 -0.04 -0.04 1.79 1.82 1nj1A1 LYS 211 HG2 0.08 0.10 -0.17 -0.04 1.46 1.43 1nj1A1 LYS 211 HG3 0.10 0.02 -0.40 -0.04 1.46 1.14 1nj1A1 LYS 211 HD2 0.15 -0.07 -0.50 -0.04 1.69 1.23 1nj1A1 LYS 211 HD3 0.12 -0.07 -0.06 -0.04 1.68 1.63 1nj1A1 LYS 211 HE2 0.11 0.12 0.04 -0.04 2.99 3.22 1nj1A1 LYS 211 HE3 0.11 -0.05 -0.07 -0.04 2.99 2.94 1nj1A1 PHE 212 H 0.22 0.01 0.00 -0.55 8.34 8.02 1nj1A1 PHE 212 HA -0.03 0.18 0.31 -0.75 4.62 4.32 1nj1A1 PHE 212 HB2 -1.12 0.02 0.02 -0.04 3.15 2.03 1nj1A1 PHE 212 HB3 -0.37 -0.13 -0.04 -0.04 3.06 2.47 1nj1A1 PHE 212 HD2 0.01 -0.03 -0.17 -0.04 7.28 7.05 1nj1A1 PHE 212 HE2 0.23 -0.01 -0.11 -0.04 7.38 7.44 1nj1A1 PHE 212 HZ 0.33 -0.09 -0.10 -0.04 7.32 7.41 1nj1A1 PRO 213 HA -0.07 0.04 0.28 -0.51 4.44 4.18 1nj1A1 PRO 213 HB2 -0.17 -0.06 0.10 -0.04 2.28 2.11 1nj1A1 PRO 213 HB3 -0.13 0.09 -0.13 -0.04 2.02 1.82 1nj1A1 PRO 213 HG2 -0.56 0.06 0.02 -0.04 2.03 1.51 1nj1A1 PRO 213 HG3 -0.25 0.13 0.04 -0.04 2.03 1.90 1nj1A1 PRO 213 HD2 -1.00 0.03 0.09 -0.04 3.68 2.77 1nj1A1 PRO 213 HD3 -0.20 0.24 0.13 -0.04 3.65 3.79 1nj1A1 GLY 214 H 0.04 0.22 0.12 -0.55 8.43 8.27 1nj1A1 GLY 214 HA2 0.03 -0.04 0.33 -0.51 4.01 3.82 1nj1A1 GLY 214 HA3 0.05 0.05 0.66 -0.51 4.01 4.27 1nj1A1 SER 215 H 0.20 0.69 -0.16 -0.55 8.46 8.65 1nj1A1 SER 215 HA 0.30 0.05 0.57 -0.75 4.49 4.65 1nj1A1 SER 215 HB2 0.18 -0.04 0.02 -0.04 3.95 4.08 1nj1A1 SER 215 HB3 0.37 -0.03 -0.14 -0.04 3.93 4.09 1nj1A1 GLU 216 H 0.11 0.74 0.43 -0.55 8.60 9.34 1nj1A1 GLU 216 HA 0.17 0.10 0.62 -0.75 4.29 4.42 1nj1A1 GLU 216 HB2 0.10 0.05 0.20 -0.04 2.09 2.39 1nj1A1 GLU 216 HB3 0.32 -0.01 0.05 -0.04 1.99 2.30 1nj1A1 GLU 216 HG2 0.15 -0.04 -0.25 -0.04 2.34 2.15 1nj1A1 GLU 216 HG3 0.17 -0.08 0.00 -0.04 2.34 2.40 1nj1A1 TYR 217 H -0.04 0.21 0.27 -0.55 8.29 8.18 1nj1A1 TYR 217 HA 0.10 0.13 0.40 -0.75 4.56 4.43 1nj1A1 TYR 217 HB2 0.06 0.06 0.08 -0.04 3.06 3.21 1nj1A1 TYR 217 HB3 0.07 0.21 -0.07 -0.04 2.98 3.14 1nj1A1 TYR 217 HD2 0.07 0.04 -0.30 -0.04 7.15 6.91 1nj1A1 TYR 217 HE2 0.04 0.01 -0.06 -0.04 6.85 6.79 1nj1A1 THR 218 H 0.24 0.30 0.17 -0.55 8.28 8.43 1nj1A1 THR 218 HA 0.21 0.29 1.29 -0.75 4.39 5.43 1nj1A1 THR 218 HB 0.20 0.01 0.10 -0.04 4.32 4.59 1nj1A1 THR 218 HG23 0.25 0.03 -0.17 -0.04 1.22 1.30 1nj1A1 VAL 219 H 0.07 0.70 0.47 -0.55 8.24 8.93 1nj1A1 VAL 219 HA 0.09 0.26 1.15 -0.75 4.13 4.88 1nj1A1 VAL 219 HB 0.07 -0.07 0.18 -0.04 2.12 2.26 1nj1A1 VAL 219 HG13 0.02 0.03 -0.11 -0.04 0.97 0.87 1nj1A1 VAL 219 HG23 0.18 -0.02 -0.10 -0.04 0.95 0.97 1nj1A1 ALA 220 H 0.04 0.57 0.37 -0.55 8.40 8.83 1nj1A1 ALA 220 HA 0.21 0.24 1.23 -0.75 4.34 5.27 1nj1A1 ALA 220 HB3 0.10 0.00 -0.01 -0.04 1.41 1.46 1nj1A1 PHE 221 H 0.38 0.70 0.36 -0.55 8.34 9.22 1nj1A1 PHE 221 HA 0.04 0.27 0.90 -0.75 4.62 5.08 1nj1A1 PHE 221 HB2 0.10 -0.05 0.04 -0.04 3.15 3.19 1nj1A1 PHE 221 HB3 -0.07 0.06 -0.13 -0.04 3.06 2.88 1nj1A1 PHE 221 HD2 -0.05 0.00 -0.26 -0.04 7.28 6.94 1nj1A1 PHE 221 HE2 -0.22 -0.02 -0.18 -0.04 7.38 6.92 1nj1A1 PHE 221 HZ -0.00 0.14 0.02 -0.04 7.32 7.43 1nj1A1 ASP 222 H 0.01 0.53 0.33 -0.55 8.40 8.73 1nj1A1 ASP 222 HA -0.00 0.19 0.98 -0.75 4.63 5.04 1nj1A1 ASP 222 HB2 -0.05 0.03 -0.01 -0.04 2.71 2.64 1nj1A1 ASP 222 HB3 -0.05 0.03 -0.13 -0.04 2.70 2.51 1nj1A1 THR 223 H -0.08 0.53 0.34 -0.55 8.28 8.53 1nj1A1 THR 223 HA -0.19 0.19 0.85 -0.75 4.39 4.48 1nj1A1 THR 223 HB -0.24 -0.03 -0.06 -0.04 4.32 3.95 1nj1A1 THR 223 HG23 -0.17 0.00 -0.20 -0.04 1.22 0.81 1nj1A1 LEU 224 H -0.21 0.26 0.09 -0.55 8.37 7.95 1nj1A1 LEU 224 HA -0.11 0.14 0.92 -0.75 4.35 4.55 1nj1A1 LEU 224 HB2 -0.14 -0.07 -0.08 -0.04 1.64 1.31 1nj1A1 LEU 224 HB3 -0.18 0.04 0.05 -0.04 1.64 1.51 1nj1A1 LEU 224 HG -0.13 0.11 -0.21 -0.04 1.64 1.37 1nj1A1 LEU 224 HD13 -0.08 -0.00 -0.23 -0.04 0.93 0.58 1nj1A1 LEU 224 HD23 -0.10 0.02 -0.02 -0.04 0.89 0.74 1nj1A1 MET 225 H -0.10 0.79 0.29 -0.55 8.47 8.90 1nj1A1 MET 225 HA -0.32 0.21 0.64 -0.75 4.52 4.30 1nj1A1 MET 225 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.13 1nj1A1 MET 225 HB3 -0.45 -0.04 0.02 -0.04 2.03 1.52 1nj1A1 MET 225 HG2 -0.01 0.03 -0.18 -0.04 2.63 2.44 1nj1A1 MET 225 HG3 -0.02 -0.06 -0.15 -0.04 2.56 2.30 1nj1A1 MET 225 HE3 -0.24 -0.01 -0.14 -0.04 2.10 1.67 1nj1A1 PRO 226 HA -0.28 0.15 0.35 -0.51 4.44 4.16 1nj1A1 PRO 226 HB2 -0.68 -0.11 0.02 -0.04 2.28 1.47 1nj1A1 PRO 226 HB3 -0.32 0.07 0.13 -0.04 2.02 1.86 1nj1A1 PRO 226 HG2 -0.47 0.17 0.04 -0.04 2.03 1.72 1nj1A1 PRO 226 HG3 -0.36 0.17 0.05 -0.04 2.03 1.85 1nj1A1 PRO 226 HD2 -1.48 -0.01 0.11 -0.04 3.68 2.27 1nj1A1 PRO 226 HD3 -0.49 0.17 0.14 -0.04 3.65 3.43 1nj1A1 ASP 227 H -0.37 -0.00 -0.82 -0.55 8.40 6.65 1nj1A1 ASP 227 HA -0.05 0.25 0.89 -0.75 4.63 4.97 1nj1A1 ASP 227 HB2 0.06 0.05 0.18 -0.04 2.71 2.95 1nj1A1 ASP 227 HB3 0.19 -0.11 0.01 -0.04 2.70 2.74 1nj1A1 GLY 228 H -0.15 0.57 -0.08 -0.55 8.43 8.22 1nj1A1 GLY 228 HA2 -0.09 0.07 0.39 -0.51 4.01 3.86 1nj1A1 GLY 228 HA3 -0.07 0.11 0.53 -0.51 4.01 4.07 1nj1A1 LYS 229 H -0.11 -0.09 -0.52 -0.55 8.42 7.15 1nj1A1 LYS 229 HA -0.11 0.31 0.81 -0.75 4.32 4.58 1nj1A1 LYS 229 HB2 -0.27 -0.14 -0.06 -0.04 1.87 1.35 1nj1A1 LYS 229 HB3 -0.40 0.01 -0.13 -0.04 1.79 1.22 1nj1A1 LYS 229 HG2 -0.20 0.03 -0.14 -0.04 1.46 1.10 1nj1A1 LYS 229 HG3 -0.18 0.10 -0.12 -0.04 1.46 1.22 1nj1A1 LYS 229 HD2 -0.58 -0.09 -0.11 -0.04 1.69 0.88 1nj1A1 LYS 229 HD3 -0.68 0.02 -0.24 -0.04 1.68 0.74 1nj1A1 LYS 229 HE2 -0.18 0.02 -0.07 -0.04 2.99 2.72 1nj1A1 LYS 229 HE3 -0.15 0.04 -0.04 -0.04 2.99 2.80 1nj1A1 THR 230 H -0.05 0.62 0.40 -0.55 8.28 8.70 1nj1A1 THR 230 HA -0.02 0.25 0.88 -0.75 4.39 4.74 1nj1A1 THR 230 HB -0.02 0.08 -0.04 -0.04 4.32 4.30 1nj1A1 THR 230 HG23 0.02 -0.06 -0.30 -0.04 1.22 0.84 1nj1A1 LEU 231 H -0.01 0.73 0.32 -0.55 8.37 8.86 1nj1A1 LEU 231 HA 0.11 0.09 0.96 -0.75 4.35 4.75 1nj1A1 LEU 231 HB2 0.02 -0.00 -0.18 -0.04 1.64 1.44 1nj1A1 LEU 231 HB3 -0.06 0.02 0.01 -0.04 1.64 1.57 1nj1A1 LEU 231 HG -0.03 0.05 -0.43 -0.04 1.64 1.19 1nj1A1 LEU 231 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.87 1nj1A1 LEU 231 HD23 -0.14 -0.01 -0.09 -0.04 0.89 0.60 1nj1A1 GLN 232 H 0.06 0.18 0.13 -0.55 8.47 8.30 1nj1A1 GLN 232 HA 0.05 0.20 0.72 -0.75 4.36 4.57 1nj1A1 GLN 232 HB2 0.07 0.01 0.11 -0.04 2.15 2.31 1nj1A1 GLN 232 HB3 0.09 -0.01 0.19 -0.04 2.02 2.25 1nj1A1 GLN 232 HG2 0.11 -0.11 -0.08 -0.04 2.40 2.27 1nj1A1 GLN 232 HG3 0.10 0.06 0.03 -0.04 2.39 2.53 1nj1A1 GLN 232 HE21 0.12 0.02 -0.04 -0.04 6.97 7.02 1nj1A1 GLN 232 HE22 0.09 0.01 -0.05 -0.04 7.69 7.71 1nj1A1 ILE 233 H 0.02 0.54 0.30 -0.55 8.25 8.56 1nj1A1 ILE 233 HA 0.02 0.15 1.02 -0.75 4.18 4.61 1nj1A1 ILE 233 HB -0.11 -0.05 0.10 -0.04 1.89 1.78 1nj1A1 ILE 233 HG12 -0.15 0.03 -0.19 -0.04 1.49 1.14 1nj1A1 ILE 233 HG13 -0.32 -0.02 -0.27 -0.04 1.21 0.56 1nj1A1 ILE 233 HG23 -0.11 0.04 -0.27 -0.04 0.93 0.55 1nj1A1 ILE 233 HD13 -0.83 0.01 -0.16 -0.04 0.88 -0.13 1nj1A1 GLY 234 H 0.10 0.19 0.02 -0.55 8.43 8.20 1nj1A1 GLY 234 HA2 -0.02 0.24 0.59 -0.51 4.01 4.30 1nj1A1 GLY 234 HA3 -0.04 0.07 0.50 -0.51 4.01 4.03 1nj1A1 THR 235 H 0.12 0.49 0.40 -0.55 8.28 8.74 1nj1A1 THR 235 HA 0.13 0.30 1.12 -0.75 4.39 5.18 1nj1A1 THR 235 HB -0.15 -0.00 0.06 -0.04 4.32 4.19 1nj1A1 THR 235 HG23 0.17 -0.01 -0.14 -0.04 1.22 1.20 1nj1A1 VAL 236 H -0.09 0.76 0.47 -0.55 8.24 8.83 1nj1A1 VAL 236 HA -0.15 0.16 1.06 -0.75 4.13 4.44 1nj1A1 VAL 236 HB -0.06 -0.05 0.16 -0.04 2.12 2.13 1nj1A1 VAL 236 HG13 -0.23 0.01 -0.02 -0.04 0.97 0.69 1nj1A1 VAL 236 HG23 -0.16 0.01 -0.21 -0.04 0.95 0.55 1nj1A1 HIS 237 H -0.11 0.77 0.48 -0.55 8.41 9.01 1nj1A1 HIS 237 HA -0.07 0.28 1.27 -0.75 4.63 5.36 1nj1A1 HIS 237 HB2 -0.10 -0.06 0.08 -0.04 3.26 3.15 1nj1A1 HIS 237 HB3 0.06 -0.02 -0.01 -0.04 3.20 3.18 1nj1A1 HIS 237 HD2 -0.56 -0.01 -0.16 -0.04 6.97 6.20 1nj1A1 HIS 237 HE1 0.15 0.06 -0.07 -0.04 7.75 7.85 1nj1A1 ASN 238 H -0.28 0.58 0.37 -0.55 8.53 8.65 1nj1A1 ASN 238 HA -0.06 0.16 1.00 -0.75 4.76 5.10 1nj1A1 ASN 238 HB2 -0.67 0.08 0.09 -0.04 2.88 2.33 1nj1A1 ASN 238 HB3 -0.88 -0.06 0.29 -0.04 2.79 2.11 1nj1A1 ASN 238 HD21 0.09 -0.03 -0.07 -0.04 7.03 6.98 1nj1A1 ASN 238 HD22 0.09 0.06 -0.07 -0.04 7.74 7.78 1nj1A1 LEU 239 H 0.09 0.64 0.35 -0.55 8.37 8.90 1nj1A1 LEU 239 HA 0.24 0.04 0.69 -0.75 4.35 4.57 1nj1A1 LEU 239 HB2 0.16 0.09 -0.09 -0.04 1.64 1.76 1nj1A1 LEU 239 HB3 0.40 -0.07 0.03 -0.04 1.64 1.96 1nj1A1 LEU 239 HG 0.10 0.01 -0.22 -0.04 1.64 1.48 1nj1A1 LEU 239 HD13 -0.10 0.01 -0.21 -0.04 0.93 0.58 1nj1A1 LEU 239 HD23 0.25 0.00 -0.26 -0.04 0.89 0.84 1nj1A1 GLY 240 H 0.13 0.08 -0.12 -0.55 8.43 7.96 1nj1A1 GLY 240 HA2 0.22 0.02 0.37 -0.51 4.01 4.11 1nj1A1 GLY 240 HA3 0.17 0.04 0.46 -0.51 4.01 4.17 1nj1A1 GLN 241 H 0.11 0.13 0.27 -0.55 8.47 8.43 1nj1A1 GLN 241 HA 0.06 0.30 1.11 -0.75 4.36 5.08 1nj1A1 GLN 241 HB2 -0.04 -0.00 0.07 -0.04 2.15 2.14 1nj1A1 GLN 241 HB3 -0.03 0.10 0.16 -0.04 2.02 2.21 1nj1A1 GLN 241 HG2 -0.36 0.09 -0.29 -0.04 2.40 1.80 1nj1A1 GLN 241 HG3 0.08 -0.12 -0.03 -0.04 2.39 2.28 1nj1A1 GLN 241 HE21 0.13 0.00 -0.03 -0.04 6.97 7.03 1nj1A1 GLN 241 HE22 -0.53 -0.04 -0.15 -0.04 7.69 6.93 1nj1A1 THR 242 H 0.11 0.37 0.20 -0.55 8.28 8.41 1nj1A1 THR 242 HA -0.05 0.07 0.45 -0.75 4.39 4.11 1nj1A1 THR 242 HB -0.06 -0.02 0.15 -0.04 4.32 4.34 1nj1A1 THR 242 HG23 0.08 0.07 0.13 -0.04 1.22 1.47 1nj1A1 PHE 243 H 0.35 0.19 -0.15 -0.55 8.34 8.18 1nj1A1 PHE 243 HA 0.14 0.11 0.48 -0.75 4.62 4.59 1nj1A1 PHE 243 HB2 0.09 -0.01 0.00 -0.04 3.15 3.19 1nj1A1 PHE 243 HB3 0.23 0.05 -0.10 -0.04 3.06 3.20 1nj1A1 PHE 243 HD2 0.42 0.03 -0.05 -0.04 7.28 7.64 1nj1A1 PHE 243 HE2 0.00 0.01 -0.17 -0.04 7.38 7.19 1nj1A1 PHE 243 HZ -0.02 0.14 -0.05 -0.04 7.32 7.35 1nj1A1 ALA 244 H 0.17 0.07 -0.26 -0.55 8.40 7.83 1nj1A1 ALA 244 HA 0.20 0.05 0.35 -0.75 4.34 4.19 1nj1A1 ALA 244 HB3 0.17 0.06 0.19 -0.04 1.41 1.79 1nj1A1 ARG 245 H -0.09 0.51 -0.18 -0.55 8.46 8.15 1nj1A1 ARG 245 HA -0.35 0.03 0.40 -0.75 4.34 3.67 1nj1A1 ARG 245 HB2 -0.22 0.09 0.14 -0.04 1.90 1.87 1nj1A1 ARG 245 HB3 -0.30 -0.00 0.04 -0.04 1.80 1.50 1nj1A1 ARG 245 HG2 -1.58 -0.05 0.04 -0.04 1.67 0.04 1nj1A1 ARG 245 HG3 -0.40 0.11 0.07 -0.04 1.67 1.41 1nj1A1 ARG 245 HD2 -0.22 -0.03 0.01 -0.04 3.22 2.94 1nj1A1 ARG 245 HD3 -0.35 0.03 0.03 -0.04 3.22 2.88 1nj1A1 THR 246 H -0.07 0.23 -0.30 -0.55 8.28 7.59 1nj1A1 THR 246 HA -0.19 0.05 0.47 -0.75 4.39 3.97 1nj1A1 THR 246 HB -0.37 0.03 0.15 -0.04 4.32 4.10 1nj1A1 THR 246 HG23 -0.62 -0.02 -0.11 -0.04 1.22 0.42 1nj1A1 PHE 247 H 0.17 0.47 -0.09 -0.55 8.34 8.33 1nj1A1 PHE 247 HA 0.08 0.20 0.77 -0.75 4.62 4.92 1nj1A1 PHE 247 HB2 0.13 -0.01 -0.11 -0.04 3.15 3.12 1nj1A1 PHE 247 HB3 0.10 0.01 -0.10 -0.04 3.06 3.03 1nj1A1 PHE 247 HD2 0.20 0.05 -0.06 -0.04 7.28 7.42 1nj1A1 PHE 247 HE2 0.27 -0.02 -0.06 -0.04 7.38 7.53 1nj1A1 PHE 247 HZ 0.11 0.01 -0.08 -0.04 7.32 7.32 1nj1A1 GLU 248 H 0.19 0.21 -0.39 -0.55 8.60 8.07 1nj1A1 GLU 248 HA 0.31 -0.01 0.27 -0.75 4.29 4.11 1nj1A1 GLU 248 HB2 0.15 0.23 0.09 -0.04 2.09 2.51 1nj1A1 GLU 248 HB3 0.12 -0.07 0.18 -0.04 1.99 2.18 1nj1A1 GLU 248 HG2 0.11 0.05 -0.33 -0.04 2.34 2.13 1nj1A1 GLU 248 HG3 0.10 -0.05 -0.07 -0.04 2.34 2.28 1nj1A1 ILE 249 H 0.28 0.38 0.04 -0.55 8.25 8.40 1nj1A1 ILE 249 HA 0.14 0.30 0.78 -0.75 4.18 4.65 1nj1A1 ILE 249 HB 0.16 -0.21 0.17 -0.04 1.89 1.96 1nj1A1 ILE 249 HG12 0.17 0.14 -0.27 -0.04 1.49 1.49 1nj1A1 ILE 249 HG13 0.24 -0.03 -0.28 -0.04 1.21 1.10 1nj1A1 ILE 249 HG23 0.11 0.03 -0.24 -0.04 0.93 0.78 1nj1A1 ILE 249 HD13 0.05 -0.05 -0.16 -0.04 0.88 0.69 1nj1A1 LYS 250 H 0.07 0.40 0.05 -0.55 8.42 8.39 1nj1A1 LYS 250 HA -0.01 0.14 0.84 -0.75 4.32 4.53 1nj1A1 LYS 250 HB2 -0.03 0.05 -0.10 -0.04 1.87 1.75 1nj1A1 LYS 250 HB3 -0.21 -0.03 -0.16 -0.04 1.79 1.35 1nj1A1 LYS 250 HG2 -0.84 -0.06 -0.33 -0.04 1.46 0.18 1nj1A1 LYS 250 HG3 -0.14 -0.08 -0.52 -0.04 1.46 0.68 1nj1A1 LYS 250 HD2 -0.02 0.08 -0.08 -0.04 1.69 1.63 1nj1A1 LYS 250 HD3 -0.12 -0.03 -0.12 -0.04 1.68 1.37 1nj1A1 LYS 250 HE2 -0.22 -0.05 -0.09 -0.04 2.99 2.59 1nj1A1 LYS 250 HE3 0.04 -0.00 -0.09 -0.04 2.99 2.90 1nj1A1 PHE 251 H -0.17 0.55 0.21 -0.55 8.34 8.38 1nj1A1 PHE 251 HA -0.11 0.36 0.68 -0.75 4.62 4.79 1nj1A1 PHE 251 HB2 -0.02 -0.08 -0.38 -0.04 3.15 2.62 1nj1A1 PHE 251 HB3 -0.02 0.02 -0.48 -0.04 3.06 2.54 1nj1A1 PHE 251 HD2 0.02 0.04 -0.36 -0.04 7.28 6.94 1nj1A1 PHE 251 HE2 0.05 0.13 -0.08 -0.04 7.38 7.44 1nj1A1 PHE 251 HZ 0.07 -0.02 0.01 -0.04 7.32 7.34 1nj1A1 GLU 252 H -0.05 0.79 0.42 -0.55 8.60 9.22 1nj1A1 GLU 252 HA -0.54 0.29 0.79 -0.75 4.29 4.08 1nj1A1 GLU 252 HB2 -0.25 0.05 0.10 -0.04 2.09 1.95 1nj1A1 GLU 252 HB3 -0.00 -0.11 0.25 -0.04 1.99 2.08 1nj1A1 GLU 252 HG2 0.06 0.11 -0.21 -0.04 2.34 2.26 1nj1A1 GLU 252 HG3 0.04 0.00 -0.03 -0.04 2.34 2.31 1nj1A1 THR 253 H -0.22 0.60 0.38 -0.55 8.28 8.48 1nj1A1 THR 253 HA 0.01 0.14 0.55 -0.75 4.39 4.33 1nj1A1 THR 253 HB -0.08 0.06 0.19 -0.04 4.32 4.45 1nj1A1 THR 253 HG23 -0.30 0.08 0.03 -0.04 1.22 0.98 1nj1A1 PRO 254 HA -0.08 0.14 0.44 -0.51 4.44 4.42 1nj1A1 PRO 254 HB2 -0.11 0.06 0.06 -0.04 2.28 2.25 1nj1A1 PRO 254 HB3 -0.42 0.05 0.13 -0.04 2.02 1.74 1nj1A1 PRO 254 HG2 -0.12 0.01 0.06 -0.04 2.03 1.94 1nj1A1 PRO 254 HG3 -0.19 0.07 0.08 -0.04 2.03 1.95 1nj1A1 PRO 254 HD2 -0.13 0.05 0.26 -0.04 3.68 3.82 1nj1A1 PRO 254 HD3 -0.61 0.16 0.20 -0.04 3.65 3.36 1nj1A1 GLU 255 H -0.06 -0.10 -0.47 -0.55 8.60 7.42 1nj1A1 GLU 255 HA -0.01 0.21 0.72 -0.75 4.29 4.45 1nj1A1 GLU 255 HB2 -0.02 -0.14 0.05 -0.04 2.09 1.94 1nj1A1 GLU 255 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.99 1nj1A1 GLU 255 HG2 -0.01 0.01 -0.00 -0.04 2.34 2.29 1nj1A1 GLU 255 HG3 -0.01 0.07 -0.02 -0.04 2.34 2.33 1nj1A1 GLY 256 H -0.01 -0.05 0.01 -0.55 8.43 7.83 1nj1A1 GLY 256 HA2 0.06 0.09 0.27 -0.51 4.01 3.91 1nj1A1 GLY 256 HA3 0.03 0.22 0.89 -0.51 4.01 4.64 1nj1A1 ASP 257 H -0.02 -0.20 0.16 -0.55 8.40 7.80 1nj1A1 ASP 257 HA 0.05 0.22 0.68 -0.75 4.63 4.83 1nj1A1 ASP 257 HB2 -0.07 -0.07 0.04 -0.04 2.71 2.57 1nj1A1 ASP 257 HB3 -0.03 0.04 0.07 -0.04 2.70 2.75 1nj1A1 HIS 258 H 0.05 0.18 0.12 -0.55 8.41 8.21 1nj1A1 HIS 258 HA -0.26 0.36 1.02 -0.75 4.63 5.00 1nj1A1 HIS 258 HB2 -0.11 -0.05 0.14 -0.04 3.26 3.21 1nj1A1 HIS 258 HB3 -0.17 0.03 -0.01 -0.04 3.20 3.01 1nj1A1 HIS 258 HD2 -0.06 0.03 -0.11 -0.04 6.97 6.78 1nj1A1 HIS 258 HE1 -0.02 -0.01 -0.10 -0.04 7.75 7.58 1nj1A1 GLU 259 H -0.59 0.38 0.20 -0.55 8.60 8.06 1nj1A1 GLU 259 HA -0.12 0.14 0.93 -0.75 4.29 4.48 1nj1A1 GLU 259 HB2 -0.34 0.09 0.07 -0.04 2.09 1.86 1nj1A1 GLU 259 HB3 0.01 -0.02 0.15 -0.04 1.99 2.10 1nj1A1 GLU 259 HG2 -0.06 0.02 -0.11 -0.04 2.34 2.15 1nj1A1 GLU 259 HG3 -0.23 -0.09 -0.12 -0.04 2.34 1.85 1nj1A1 TYR 260 H 0.20 0.03 0.16 -0.55 8.29 8.13 1nj1A1 TYR 260 HA 0.09 0.24 0.59 -0.75 4.56 4.73 1nj1A1 TYR 260 HB2 -0.01 -0.08 0.09 -0.04 3.06 3.02 1nj1A1 TYR 260 HB3 0.02 -0.00 0.12 -0.04 2.98 3.07 1nj1A1 TYR 260 HD2 0.04 -0.02 -0.16 -0.04 7.15 6.97 1nj1A1 TYR 260 HE2 0.03 0.04 -0.03 -0.04 6.85 6.85 1nj1A1 VAL 261 H 0.21 0.26 0.24 -0.55 8.24 8.40 1nj1A1 VAL 261 HA 0.13 0.25 0.84 -0.75 4.13 4.60 1nj1A1 VAL 261 HB -0.02 -0.03 0.04 -0.04 2.12 2.07 1nj1A1 VAL 261 HG13 0.04 0.03 -0.24 -0.04 0.97 0.75 1nj1A1 VAL 261 HG23 0.07 0.02 -0.07 -0.04 0.95 0.94 1nj1A1 HIS 262 H 0.13 0.74 0.19 -0.55 8.41 8.93 1nj1A1 HIS 262 HA 0.12 0.27 0.79 -0.75 4.63 5.06 1nj1A1 HIS 262 HB2 0.12 -0.03 -0.23 -0.04 3.26 3.08 1nj1A1 HIS 262 HB3 0.10 -0.06 -0.10 -0.04 3.20 3.09 1nj1A1 HIS 262 HD2 0.10 -0.06 -0.11 -0.04 6.97 6.86 1nj1A1 HIS 262 HE1 0.15 0.12 0.07 -0.04 7.75 8.04 1nj1A1 GLN 263 H 0.15 0.59 0.23 -0.55 8.47 8.90 1nj1A1 GLN 263 HA 0.14 0.29 1.13 -0.75 4.36 5.16 1nj1A1 GLN 263 HB2 0.05 -0.11 0.02 -0.04 2.15 2.06 1nj1A1 GLN 263 HB3 0.02 0.12 0.11 -0.04 2.02 2.22 1nj1A1 GLN 263 HG2 -0.05 0.16 -0.01 -0.04 2.40 2.46 1nj1A1 GLN 263 HG3 0.01 -0.10 -0.35 -0.04 2.39 1.91 1nj1A1 GLN 263 HE21 -1.37 -0.02 -0.12 -0.04 6.97 5.42 1nj1A1 GLN 263 HE22 -0.26 0.09 -0.11 -0.04 7.69 7.37 1nj1A1 THR 264 H 0.14 0.51 0.38 -0.55 8.28 8.75 1nj1A1 THR 264 HA 0.09 0.00 0.95 -0.75 4.39 4.68 1nj1A1 THR 264 HB 0.08 0.17 0.24 -0.04 4.32 4.77 1nj1A1 THR 264 HG23 0.11 0.01 -0.15 -0.04 1.22 1.15 1nj1A1 CYS 265 H 0.08 0.56 0.45 -0.55 8.50 9.04 1nj1A1 CYS 265 HA -0.26 0.21 0.75 -0.75 4.58 4.52 1nj1A1 CYS 265 HB2 -0.71 0.18 0.24 -0.04 2.97 2.64 1nj1A1 CYS 265 HB3 -0.15 -0.02 -0.07 -0.04 2.97 2.68 1nj1A1 TYR 266 H -0.63 0.57 0.42 -0.55 8.29 8.10 1nj1A1 TYR 266 HA -0.26 0.14 0.87 -0.75 4.56 4.55 1nj1A1 TYR 266 HB2 -0.22 0.11 0.12 -0.04 3.06 3.02 1nj1A1 TYR 266 HB3 -0.25 -0.12 0.30 -0.04 2.98 2.87 1nj1A1 TYR 266 HD2 -0.27 -0.02 -0.31 -0.04 7.15 6.52 1nj1A1 TYR 266 HE2 -0.15 0.01 -0.16 -0.04 6.85 6.52 1nj1A1 GLY 267 H 0.02 0.42 0.43 -0.55 8.43 8.76 1nj1A1 GLY 267 HA2 -0.18 0.28 1.04 -0.51 4.01 4.65 1nj1A1 GLY 267 HA3 -0.34 -0.01 0.45 -0.51 4.01 3.60 1nj1A1 LEU 268 H -0.36 0.57 0.48 -0.55 8.37 8.51 1nj1A1 LEU 268 HA -0.13 0.13 0.81 -0.75 4.35 4.41 1nj1A1 LEU 268 HB2 -0.22 0.00 0.05 -0.04 1.64 1.43 1nj1A1 LEU 268 HB3 -0.12 0.04 0.19 -0.04 1.64 1.72 1nj1A1 LEU 268 HG -0.45 -0.10 -0.21 -0.04 1.64 0.85 1nj1A1 LEU 268 HD13 -0.56 0.01 -0.02 -0.04 0.93 0.32 1nj1A1 LEU 268 HD23 -1.11 0.05 0.05 -0.04 0.89 -0.15 1nj1A1 SER 269 H 0.01 0.14 0.19 -0.55 8.46 8.26 1nj1A1 SER 269 HA 0.07 0.42 0.92 -0.75 4.49 5.14 1nj1A1 SER 269 HB2 0.20 -0.09 0.13 -0.04 3.95 4.15 1nj1A1 SER 269 HB3 0.21 0.09 -0.14 -0.04 3.93 4.06 1nj1A1 ASP 270 H 0.14 0.13 0.14 -0.55 8.40 8.26 1nj1A1 ASP 270 HA 0.17 0.15 0.48 -0.75 4.63 4.67 1nj1A1 ASP 270 HB2 0.17 0.12 0.08 -0.04 2.71 3.03 1nj1A1 ASP 270 HB3 0.33 0.03 0.16 -0.04 2.70 3.17 1nj1A1 ARG 271 H 0.09 -0.00 -0.35 -0.55 8.46 7.65 1nj1A1 ARG 271 HA 0.05 0.18 0.46 -0.75 4.34 4.27 1nj1A1 ARG 271 HB2 0.05 -0.07 0.09 -0.04 1.90 1.93 1nj1A1 ARG 271 HB3 0.00 0.03 -0.01 -0.04 1.80 1.79 1nj1A1 ARG 271 HG2 0.01 0.00 0.20 -0.04 1.67 1.84 1nj1A1 ARG 271 HG3 0.07 -0.11 0.13 -0.04 1.67 1.72 1nj1A1 ARG 271 HD2 0.07 -0.07 0.10 -0.04 3.22 3.28 1nj1A1 ARG 271 HD3 0.03 0.13 0.07 -0.04 3.22 3.41 1nj1A1 VAL 272 H 0.09 0.32 -0.27 -0.55 8.24 7.83 1nj1A1 VAL 272 HA 0.06 0.08 0.38 -0.75 4.13 3.90 1nj1A1 VAL 272 HB 0.15 0.07 0.09 -0.04 2.12 2.38 1nj1A1 VAL 272 HG13 0.16 0.01 -0.10 -0.04 0.97 1.01 1nj1A1 VAL 272 HG23 0.26 -0.03 0.12 -0.04 0.95 1.25 1nj1A1 ILE 273 H 0.13 0.32 -0.28 -0.55 8.25 7.86 1nj1A1 ILE 273 HA 0.10 0.14 0.53 -0.75 4.18 4.20 1nj1A1 ILE 273 HB 0.26 0.07 0.15 -0.04 1.89 2.33 1nj1A1 ILE 273 HG12 0.09 0.08 -0.06 -0.04 1.49 1.56 1nj1A1 ILE 273 HG13 0.11 -0.06 -0.02 -0.04 1.21 1.20 1nj1A1 ILE 273 HG23 0.26 -0.00 -0.12 -0.04 0.93 1.03 1nj1A1 ILE 273 HD13 0.05 -0.01 0.01 -0.04 0.88 0.89 1nj1A1 ALA 274 H 0.12 0.40 -0.02 -0.55 8.40 8.35 1nj1A1 ALA 274 HA 0.29 0.01 0.36 -0.75 4.34 4.25 1nj1A1 ALA 274 HB3 0.08 0.02 0.03 -0.04 1.41 1.50 1nj1A1 SER 275 H 0.01 0.67 -0.14 -0.55 8.46 8.46 1nj1A1 SER 275 HA -0.07 -0.04 0.38 -0.75 4.49 4.01 1nj1A1 SER 275 HB2 -0.16 0.01 0.00 -0.04 3.95 3.76 1nj1A1 SER 275 HB3 -0.11 -0.04 0.02 -0.04 3.93 3.76 1nj1A1 VAL 276 H 0.04 0.34 -0.29 -0.55 8.24 7.78 1nj1A1 VAL 276 HA 0.00 0.10 0.40 -0.75 4.13 3.88 1nj1A1 VAL 276 HB 0.05 0.09 0.18 -0.04 2.12 2.40 1nj1A1 VAL 276 HG13 0.10 0.06 -0.10 -0.04 0.97 0.99 1nj1A1 VAL 276 HG23 0.14 0.02 0.11 -0.04 0.95 1.18 1nj1A1 ILE 277 H 0.15 0.35 -0.38 -0.55 8.25 7.82 1nj1A1 ILE 277 HA 0.22 0.08 0.41 -0.75 4.18 4.13 1nj1A1 ILE 277 HB 0.33 0.11 0.19 -0.04 1.89 2.48 1nj1A1 ILE 277 HG12 0.10 -0.00 -0.06 -0.04 1.49 1.49 1nj1A1 ILE 277 HG13 0.13 0.10 -0.01 -0.04 1.21 1.38 1nj1A1 ILE 277 HG23 0.32 -0.03 -0.20 -0.04 0.93 0.97 1nj1A1 ILE 277 HD13 -0.00 -0.05 -0.10 -0.04 0.88 0.69 1nj1A1 ALA 278 H 0.22 0.68 0.08 -0.55 8.40 8.83 1nj1A1 ALA 278 HA 0.52 -0.01 0.42 -0.75 4.34 4.52 1nj1A1 ALA 278 HB3 -0.00 -0.05 0.07 -0.04 1.41 1.39 1nj1A1 ILE 279 H -0.13 0.69 0.08 -0.55 8.25 8.34 1nj1A1 ILE 279 HA -0.25 -0.00 0.48 -0.75 4.18 3.66 1nj1A1 ILE 279 HB -0.43 0.17 0.16 -0.04 1.89 1.75 1nj1A1 ILE 279 HG12 -0.27 0.04 0.11 -0.04 1.49 1.33 1nj1A1 ILE 279 HG13 -0.24 -0.13 0.10 -0.04 1.21 0.89 1nj1A1 ILE 279 HG23 -0.58 0.01 -0.10 -0.04 0.93 0.22 1nj1A1 ILE 279 HD13 -0.28 -0.03 0.04 -0.04 0.88 0.56 1nj1A1 HIS 280 H -0.18 0.34 -0.15 -0.55 8.41 7.87 1nj1A1 HIS 280 HA -0.01 0.06 0.75 -0.75 4.63 4.67 1nj1A1 HIS 280 HB2 0.06 0.27 0.24 -0.04 3.26 3.80 1nj1A1 HIS 280 HB3 0.04 -0.14 0.19 -0.04 3.20 3.25 1nj1A1 HIS 280 HD2 0.02 -0.00 0.16 -0.04 6.97 7.11 1nj1A1 HIS 280 HE1 -0.00 0.20 -0.04 -0.04 7.75 7.87 1nj1A1 GLY 281 H -0.02 0.11 -0.93 -0.55 8.43 7.05 1nj1A1 GLY 281 HA2 0.37 0.03 0.42 -0.51 4.01 4.33 1nj1A1 GLY 281 HA3 -0.32 -0.04 0.35 -0.51 4.01 3.49 1nj1A1 ASP 282 H 0.20 0.25 0.29 -0.55 8.40 8.59 1nj1A1 ASP 282 HA -0.05 0.07 0.60 -0.75 4.63 4.50 1nj1A1 ASP 282 HB2 0.11 0.38 -0.48 -0.04 2.71 2.68 1nj1A1 ASP 282 HB3 0.19 0.08 -0.23 -0.04 2.70 2.70 1nj1A1 GLU 283 H 0.07 0.17 0.18 -0.55 8.60 8.47 1nj1A1 GLU 283 HA 0.20 0.14 0.64 -0.75 4.29 4.52 1nj1A1 GLU 283 HB2 0.08 0.00 0.10 -0.04 2.09 2.23 1nj1A1 GLU 283 HB3 0.10 -0.01 0.05 -0.04 1.99 2.09 1nj1A1 GLU 283 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 1nj1A1 GLU 283 HG3 0.04 -0.01 0.03 -0.04 2.34 2.35 1nj1A1 SER 284 H 0.12 0.09 -0.03 -0.55 8.46 8.09 1nj1A1 SER 284 HA 0.09 0.06 0.52 -0.75 4.49 4.41 1nj1A1 SER 284 HB2 0.07 0.14 -0.10 -0.04 3.95 4.02 1nj1A1 SER 284 HB3 0.03 -0.01 -0.00 -0.04 3.93 3.91 1nj1A1 GLY 285 H 0.27 0.07 -0.71 -0.55 8.43 7.52 1nj1A1 GLY 285 HA2 0.16 -0.03 0.19 -0.51 4.01 3.82 1nj1A1 GLY 285 HA3 0.03 0.16 1.01 -0.51 4.01 4.70 1nj1A1 LEU 286 H 0.07 0.49 0.12 -0.55 8.37 8.51 1nj1A1 LEU 286 HA 0.26 0.14 0.63 -0.75 4.35 4.63 1nj1A1 LEU 286 HB2 0.12 -0.04 -0.46 -0.04 1.64 1.21 1nj1A1 LEU 286 HB3 0.14 0.01 -0.26 -0.04 1.64 1.49 1nj1A1 LEU 286 HG 0.01 0.02 -0.01 -0.04 1.64 1.62 1nj1A1 LEU 286 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.82 1nj1A1 LEU 286 HD23 0.09 -0.01 -0.12 -0.04 0.89 0.82 1nj1A1 CYS 287 H 0.20 0.37 0.00 -0.55 8.50 8.53 1nj1A1 CYS 287 HA 0.10 0.05 0.61 -0.75 4.58 4.59 1nj1A1 CYS 287 HB2 0.11 -0.04 -0.18 -0.04 2.97 2.83 1nj1A1 CYS 287 HB3 0.14 0.44 0.19 -0.04 2.97 3.71 1nj1A1 LEU 288 H 0.08 0.29 0.08 -0.55 8.37 8.27 1nj1A1 LEU 288 HA 0.08 0.33 1.08 -0.75 4.35 5.09 1nj1A1 LEU 288 HB2 0.08 0.03 -0.04 -0.04 1.64 1.67 1nj1A1 LEU 288 HB3 0.07 0.01 -0.06 -0.04 1.64 1.61 1nj1A1 LEU 288 HG 0.12 -0.12 -0.46 -0.04 1.64 1.14 1nj1A1 LEU 288 HD13 0.09 0.00 -0.14 -0.04 0.93 0.84 1nj1A1 LEU 288 HD23 0.12 0.04 -0.17 -0.04 0.89 0.84 1nj1A1 PRO 289 HA -0.06 0.07 0.45 -0.51 4.44 4.39 1nj1A1 PRO 289 HB2 -0.00 -0.10 0.12 -0.04 2.28 2.26 1nj1A1 PRO 289 HB3 -0.03 0.11 0.13 -0.04 2.02 2.18 1nj1A1 PRO 289 HG2 0.03 0.09 0.14 -0.04 2.03 2.25 1nj1A1 PRO 289 HG3 -0.21 0.10 0.02 -0.04 2.03 1.90 1nj1A1 PRO 289 HD2 0.05 0.01 0.20 -0.04 3.68 3.91 1nj1A1 PRO 289 HD3 0.06 0.28 0.26 -0.04 3.65 4.21 1nj1A1 PRO 290 HA 0.03 0.10 0.49 -0.51 4.44 4.55 1nj1A1 PRO 290 HB2 0.00 0.00 0.10 -0.04 2.28 2.34 1nj1A1 PRO 290 HB3 0.02 -0.02 0.15 -0.04 2.02 2.13 1nj1A1 PRO 290 HG2 0.01 0.09 0.24 -0.04 2.03 2.33 1nj1A1 PRO 290 HG3 0.02 0.03 0.23 -0.04 2.03 2.27 1nj1A1 PRO 290 HD2 -0.01 0.10 0.25 -0.04 3.68 3.97 1nj1A1 PRO 290 HD3 -0.02 0.17 0.27 -0.04 3.65 4.03 1nj1A1 ASP 291 H 0.00 0.11 -0.31 -0.55 8.40 7.65 1nj1A1 ASP 291 HA -0.00 0.13 0.55 -0.75 4.63 4.55 1nj1A1 ASP 291 HB2 0.00 0.05 0.04 -0.04 2.71 2.76 1nj1A1 ASP 291 HB3 0.00 0.02 0.13 -0.04 2.70 2.80 1nj1A1 VAL 292 H 0.02 0.62 -0.34 -0.55 8.24 7.99 1nj1A1 VAL 292 HA 0.01 0.13 0.87 -0.75 4.13 4.39 1nj1A1 VAL 292 HB 0.03 0.12 0.05 -0.04 2.12 2.27 1nj1A1 VAL 292 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 1nj1A1 VAL 292 HG23 0.01 -0.03 -0.15 -0.04 0.95 0.74 1nj1A1 ALA 293 H 0.04 0.19 -0.09 -0.55 8.40 7.99 1nj1A1 ALA 293 HA 0.08 0.01 0.30 -0.75 4.34 3.97 1nj1A1 ALA 293 HB3 0.09 0.02 -0.02 -0.04 1.41 1.45 1nj1A1 ALA 294 H 0.15 0.14 0.08 -0.55 8.40 8.23 1nj1A1 ALA 294 HA -0.04 0.09 0.30 -0.75 4.34 3.94 1nj1A1 ALA 294 HB3 0.00 -0.02 0.05 -0.04 1.41 1.40 1nj1A1 HIS 295 H 0.08 0.18 -0.26 -0.55 8.41 7.87 1nj1A1 HIS 295 HA 0.02 0.23 0.71 -0.75 4.63 4.83 1nj1A1 HIS 295 HB2 -0.07 -0.05 -0.11 -0.04 3.26 2.99 1nj1A1 HIS 295 HB3 -0.09 -0.03 -0.13 -0.04 3.20 2.91 1nj1A1 HIS 295 HD2 -0.21 -0.01 -0.15 -0.04 6.97 6.55 1nj1A1 HIS 295 HE1 -0.11 -0.02 -0.11 -0.04 7.75 7.47 1nj1A1 GLN 296 H 0.14 0.61 0.29 -0.55 8.47 8.96 1nj1A1 GLN 296 HA 0.09 0.20 0.82 -0.75 4.36 4.72 1nj1A1 GLN 296 HB2 0.18 -0.13 0.08 -0.04 2.15 2.23 1nj1A1 GLN 296 HB3 0.12 -0.06 0.08 -0.04 2.02 2.12 1nj1A1 GLN 296 HG2 0.04 0.35 0.06 -0.04 2.40 2.82 1nj1A1 GLN 296 HG3 0.07 0.04 -0.02 -0.04 2.39 2.43 1nj1A1 GLN 296 HE21 -0.09 -0.00 -0.04 -0.04 6.97 6.79 1nj1A1 GLN 296 HE22 -0.02 0.13 -0.20 -0.04 7.69 7.56 1nj1A1 VAL 297 H 0.08 0.29 0.10 -0.55 8.24 8.16 1nj1A1 VAL 297 HA -0.01 0.39 0.89 -0.75 4.13 4.65 1nj1A1 VAL 297 HB -0.02 -0.09 -0.03 -0.04 2.12 1.93 1nj1A1 VAL 297 HG13 -0.10 -0.02 -0.31 -0.04 0.97 0.49 1nj1A1 VAL 297 HG23 0.07 -0.01 -0.31 -0.04 0.95 0.66 1nj1A1 VAL 298 H -0.11 0.68 0.25 -0.55 8.24 8.51 1nj1A1 VAL 298 HA -0.35 0.21 1.12 -0.75 4.13 4.35 1nj1A1 VAL 298 HB -0.63 0.02 -0.03 -0.04 2.12 1.43 1nj1A1 VAL 298 HG13 -0.10 0.03 0.06 -0.04 0.97 0.92 1nj1A1 VAL 298 HG23 -1.02 -0.01 -0.14 -0.04 0.95 -0.26 1nj1A1 ILE 299 H -0.25 0.46 0.23 -0.55 8.25 8.15 1nj1A1 ILE 299 HA -0.10 0.20 0.84 -0.75 4.18 4.36 1nj1A1 ILE 299 HB -0.16 -0.11 0.14 -0.04 1.89 1.72 1nj1A1 ILE 299 HG12 -0.11 0.02 -0.12 -0.04 1.49 1.24 1nj1A1 ILE 299 HG13 -0.14 -0.00 -0.16 -0.04 1.21 0.86 1nj1A1 ILE 299 HG23 -0.07 -0.00 -0.18 -0.04 0.93 0.63 1nj1A1 ILE 299 HD13 -0.11 -0.00 -0.14 -0.04 0.88 0.58 1nj1A1 VAL 300 H -0.01 0.75 0.33 -0.55 8.24 8.76 1nj1A1 VAL 300 HA 0.01 0.27 1.06 -0.75 4.13 4.73 1nj1A1 VAL 300 HB 0.21 -0.06 0.11 -0.04 2.12 2.33 1nj1A1 VAL 300 HG13 0.18 0.01 -0.10 -0.04 0.97 1.02 1nj1A1 VAL 300 HG23 0.20 0.03 -0.20 -0.04 0.95 0.94 1nj1A1 PRO 301 HA -0.00 0.08 0.77 -0.51 4.44 4.78 1nj1A1 PRO 301 HB2 -0.03 -0.04 -0.08 -0.04 2.28 2.10 1nj1A1 PRO 301 HB3 -0.03 -0.01 -0.00 -0.04 2.02 1.94 1nj1A1 PRO 301 HG2 -0.03 0.04 0.16 -0.04 2.03 2.16 1nj1A1 PRO 301 HG3 -0.04 -0.02 0.01 -0.04 2.03 1.95 1nj1A1 PRO 301 HD2 -0.01 0.39 0.26 -0.04 3.68 4.27 1nj1A1 PRO 301 HD3 -0.05 0.08 -0.10 -0.04 3.65 3.54 1nj1A1 ILE 302 H 0.01 0.73 0.37 -0.55 8.25 8.81 1nj1A1 ILE 302 HA -0.10 0.12 0.83 -0.75 4.18 4.27 1nj1A1 ILE 302 HB 0.07 -0.10 0.15 -0.04 1.89 1.97 1nj1A1 ILE 302 HG12 0.07 0.02 -0.03 -0.04 1.49 1.51 1nj1A1 ILE 302 HG13 0.11 -0.04 -0.09 -0.04 1.21 1.15 1nj1A1 ILE 302 HG23 0.07 -0.01 -0.05 -0.04 0.93 0.90 1nj1A1 ILE 302 HD13 0.11 0.03 -0.16 -0.04 0.88 0.82 1nj1A1 ILE 303 H -0.33 0.30 0.18 -0.55 8.25 7.86 1nj1A1 ILE 303 HA -0.02 0.12 0.87 -0.75 4.18 4.39 1nj1A1 ILE 303 HB -0.11 0.13 -0.00 -0.04 1.89 1.86 1nj1A1 ILE 303 HG12 -0.01 0.00 -0.04 -0.04 1.49 1.40 1nj1A1 ILE 303 HG13 -0.04 0.03 -0.89 -0.04 1.21 0.26 1nj1A1 ILE 303 HG23 -0.02 -0.07 -0.07 -0.04 0.93 0.73 1nj1A1 ILE 303 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.73 1nj1A1 PHE 304 H 0.16 0.13 0.05 -0.55 8.34 8.13 1nj1A1 PHE 304 HA -0.00 0.25 0.84 -0.75 4.62 4.95 1nj1A1 PHE 304 HB2 0.00 0.00 0.07 -0.04 3.15 3.18 1nj1A1 PHE 304 HB3 -0.00 0.06 0.18 -0.04 3.06 3.26 1nj1A1 PHE 304 HD2 -0.00 -0.00 -0.07 -0.04 7.28 7.17 1nj1A1 PHE 304 HE2 -0.00 -0.00 -0.05 -0.04 7.38 7.28 1nj1A1 PHE 304 HZ -0.01 0.00 -0.03 -0.04 7.32 7.24 1nj1A1 LYS 305 H 0.03 0.08 -0.06 -0.55 8.42 7.91 1nj1A1 LYS 305 HA 0.03 -0.06 0.35 -0.75 4.32 3.89 1nj1A1 LYS 305 HB2 0.06 0.24 0.33 -0.04 1.87 2.45 1nj1A1 LYS 305 HB3 0.03 -0.01 0.17 -0.04 1.79 1.94 1nj1A1 LYS 305 HG2 0.02 0.00 -0.06 -0.04 1.46 1.39 1nj1A1 LYS 305 HG3 0.06 -0.14 -0.56 -0.04 1.46 0.78 1nj1A1 LYS 305 HD2 0.05 0.07 -0.05 -0.04 1.69 1.73 1nj1A1 LYS 305 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 1nj1A1 LYS 305 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 1nj1A1 LYS 305 HE3 0.05 -0.00 -0.06 -0.04 2.99 2.93 1nj1A1 LYS 306 H 0.05 -0.03 -0.09 -0.55 8.42 7.80 1nj1A1 LYS 306 HA 0.03 0.15 0.57 -0.75 4.32 4.33 1nj1A1 LYS 306 HB2 0.09 -0.10 0.04 -0.04 1.87 1.85 1nj1A1 LYS 306 HB3 0.04 0.04 0.07 -0.04 1.79 1.90 1nj1A1 LYS 306 HG2 0.04 0.10 0.12 -0.04 1.46 1.67 1nj1A1 LYS 306 HG3 0.08 0.19 -0.66 -0.04 1.46 1.02 1nj1A1 LYS 306 HD2 0.03 -0.08 -0.05 -0.04 1.69 1.56 1nj1A1 LYS 306 HD3 0.02 -0.02 0.00 -0.04 1.68 1.63 1nj1A1 LYS 306 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 1nj1A1 LYS 306 HE3 0.01 0.07 0.01 -0.04 2.99 3.04 1nj1A1 ALA 307 H 0.02 0.21 0.11 -0.55 8.40 8.20 1nj1A1 ALA 307 HA 0.01 0.08 0.33 -0.75 4.34 4.00 1nj1A1 ALA 307 HB3 0.02 0.13 0.19 -0.04 1.41 1.70 1nj1A1 ALA 308 H 0.02 0.02 -0.13 -0.55 8.40 7.77 1nj1A1 ALA 308 HA 0.00 0.14 0.34 -0.75 4.34 4.07 1nj1A1 ALA 308 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1nj1A1 GLU 309 H 0.00 0.11 -0.08 -0.55 8.60 8.09 1nj1A1 GLU 309 HA -0.00 0.09 0.35 -0.75 4.29 3.97 1nj1A1 GLU 309 HB2 0.00 0.01 -0.02 -0.04 2.09 2.04 1nj1A1 GLU 309 HB3 -0.00 0.09 0.04 -0.04 1.99 2.08 1nj1A1 GLU 309 HG2 -0.00 0.06 0.05 -0.04 2.34 2.40 1nj1A1 GLU 309 HG3 0.00 -0.15 0.08 -0.04 2.34 2.23 1nj1A1 GLU 310 H 0.00 0.17 -0.58 -0.55 8.60 7.64 1nj1A1 GLU 310 HA -0.00 0.13 0.59 -0.75 4.29 4.25 1nj1A1 GLU 310 HB2 0.00 0.14 0.07 -0.04 2.09 2.26 1nj1A1 GLU 310 HB3 0.00 0.04 0.03 -0.04 1.99 2.02 1nj1A1 GLU 310 HG2 0.00 0.05 -0.07 -0.04 2.34 2.28 1nj1A1 GLU 310 HG3 0.00 -0.18 -0.06 -0.04 2.34 2.06 1nj1A1 VAL 311 H 0.00 0.36 0.05 -0.55 8.24 8.10 1nj1A1 VAL 311 HA -0.00 0.09 0.46 -0.75 4.13 3.93 1nj1A1 VAL 311 HB -0.00 -0.03 0.17 -0.04 2.12 2.21 1nj1A1 VAL 311 HG13 -0.01 0.02 -0.19 -0.04 0.97 0.76 1nj1A1 VAL 311 HG23 0.02 0.05 -0.10 -0.04 0.95 0.88 1nj1A1 MET 312 H -0.01 0.70 0.08 -0.55 8.47 8.69 1nj1A1 MET 312 HA -0.02 0.05 0.39 -0.75 4.52 4.18 1nj1A1 MET 312 HB2 -0.01 0.05 0.08 -0.04 2.15 2.23 1nj1A1 MET 312 HB3 -0.02 0.02 -0.05 -0.04 2.03 1.94 1nj1A1 MET 312 HG2 -0.02 -0.04 0.01 -0.04 2.63 2.54 1nj1A1 MET 312 HG3 -0.02 0.01 -0.02 -0.04 2.56 2.49 1nj1A1 MET 312 HE3 -0.03 0.02 0.02 -0.04 2.10 2.07 1nj1A1 GLU 313 H -0.01 0.40 -0.28 -0.55 8.60 8.16 1nj1A1 GLU 313 HA -0.02 0.01 0.42 -0.75 4.29 3.95 1nj1A1 GLU 313 HB2 -0.01 0.12 0.13 -0.04 2.09 2.28 1nj1A1 GLU 313 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 1nj1A1 GLU 313 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.29 1nj1A1 GLU 313 HG3 -0.01 0.06 0.11 -0.04 2.34 2.46 1nj1A1 ALA 314 H -0.02 0.31 -0.81 -0.55 8.40 7.33 1nj1A1 ALA 314 HA -0.02 0.08 0.61 -0.75 4.34 4.27 1nj1A1 ALA 314 HB3 -0.01 0.07 0.12 -0.04 1.41 1.55 1nj1A1 CYS 315 H -0.03 0.41 -0.04 -0.55 8.50 8.29 1nj1A1 CYS 315 HA -0.05 0.06 0.45 -0.75 4.58 4.29 1nj1A1 CYS 315 HB2 -0.04 0.11 0.18 -0.04 2.97 3.17 1nj1A1 CYS 315 HB3 -0.06 -0.04 -0.06 -0.04 2.97 2.77 1nj1A1 ARG 316 H -0.04 0.63 0.05 -0.55 8.46 8.55 1nj1A1 ARG 316 HA -0.05 0.01 0.37 -0.75 4.34 3.92 1nj1A1 ARG 316 HB2 -0.02 0.03 0.07 -0.04 1.90 1.93 1nj1A1 ARG 316 HB3 -0.02 0.00 -0.00 -0.04 1.80 1.73 1nj1A1 ARG 316 HG2 -0.03 -0.02 0.02 -0.04 1.67 1.60 1nj1A1 ARG 316 HG3 -0.03 0.20 0.07 -0.04 1.67 1.87 1nj1A1 ARG 316 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.07 1nj1A1 ARG 316 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.15 1nj1A1 GLU 317 H -0.03 0.32 -0.44 -0.55 8.60 7.91 1nj1A1 GLU 317 HA -0.02 0.00 0.34 -0.75 4.29 3.86 1nj1A1 GLU 317 HB2 -0.02 0.17 0.17 -0.04 2.09 2.36 1nj1A1 GLU 317 HB3 -0.03 0.10 0.08 -0.04 1.99 2.11 1nj1A1 GLU 317 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.27 1nj1A1 GLU 317 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.29 1nj1A1 LEU 318 H -0.04 0.34 -0.46 -0.55 8.37 7.66 1nj1A1 LEU 318 HA -0.06 0.01 0.32 -0.75 4.35 3.87 1nj1A1 LEU 318 HB2 -0.06 0.08 0.10 -0.04 1.64 1.72 1nj1A1 LEU 318 HB3 -0.07 0.11 0.17 -0.04 1.64 1.81 1nj1A1 LEU 318 HG -0.11 -0.02 -0.30 -0.04 1.64 1.17 1nj1A1 LEU 318 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.73 1nj1A1 LEU 318 HD23 -0.08 -0.02 -0.12 -0.04 0.89 0.63 1nj1A1 ARG 319 H -0.06 0.70 -0.04 -0.55 8.46 8.50 1nj1A1 ARG 319 HA -0.08 -0.02 0.31 -0.75 4.34 3.80 1nj1A1 ARG 319 HB2 -0.09 -0.02 0.05 -0.04 1.90 1.80 1nj1A1 ARG 319 HB3 -0.05 0.06 0.17 -0.04 1.80 1.94 1nj1A1 ARG 319 HG2 -0.03 0.03 -0.27 -0.04 1.67 1.36 1nj1A1 ARG 319 HG3 -0.07 -0.04 -0.13 -0.04 1.67 1.39 1nj1A1 ARG 319 HD2 -0.04 0.07 -0.03 -0.04 3.22 3.19 1nj1A1 ARG 319 HD3 -0.11 -0.14 0.01 -0.04 3.22 2.93 1nj1A1 SER 320 H -0.03 0.55 -0.02 -0.55 8.46 8.40 1nj1A1 SER 320 HA -0.01 -0.01 0.38 -0.75 4.49 4.09 1nj1A1 SER 320 HB2 -0.02 0.13 0.12 -0.04 3.95 4.14 1nj1A1 SER 320 HB3 -0.01 -0.03 0.02 -0.04 3.93 3.87 1nj1A1 ARG 321 H -0.03 0.54 -0.29 -0.55 8.46 8.13 1nj1A1 ARG 321 HA -0.01 -0.02 0.36 -0.75 4.34 3.91 1nj1A1 ARG 321 HB2 -0.03 0.12 0.11 -0.04 1.90 2.06 1nj1A1 ARG 321 HB3 -0.06 0.12 0.10 -0.04 1.80 1.92 1nj1A1 ARG 321 HG2 -0.03 -0.04 -0.07 -0.04 1.67 1.49 1nj1A1 ARG 321 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.62 1nj1A1 ARG 321 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.10 1nj1A1 ARG 321 HD3 -0.05 -0.02 -0.05 -0.04 3.22 3.07 1nj1A1 LEU 322 H -0.06 0.57 -0.19 -0.55 8.37 8.14 1nj1A1 LEU 322 HA -0.11 0.03 0.58 -0.75 4.35 4.09 1nj1A1 LEU 322 HB2 -0.11 0.12 0.15 -0.04 1.64 1.76 1nj1A1 LEU 322 HB3 -0.22 -0.10 -0.06 -0.04 1.64 1.23 1nj1A1 LEU 322 HG -0.22 0.15 -0.06 -0.04 1.64 1.47 1nj1A1 LEU 322 HD13 -0.28 -0.03 -0.16 -0.04 0.93 0.42 1nj1A1 LEU 322 HD23 -0.80 -0.02 -0.11 -0.04 0.89 -0.07 1nj1A1 GLU 323 H 0.01 0.66 0.08 -0.55 8.60 8.80 1nj1A1 GLU 323 HA 0.09 0.18 0.48 -0.75 4.29 4.29 1nj1A1 GLU 323 HB2 0.02 0.08 0.21 -0.04 2.09 2.37 1nj1A1 GLU 323 HB3 0.04 -0.01 0.03 -0.04 1.99 2.00 1nj1A1 GLU 323 HG2 0.04 0.04 0.09 -0.04 2.34 2.47 1nj1A1 GLU 323 HG3 0.01 0.03 -0.03 -0.04 2.34 2.32 1nj1A1 ALA 324 H 0.04 0.59 -0.11 -0.55 8.40 8.37 1nj1A1 ALA 324 HA 0.04 0.03 0.40 -0.75 4.34 4.05 1nj1A1 ALA 324 HB3 0.02 0.00 0.07 -0.04 1.41 1.47 1nj1A1 ALA 325 H 0.12 0.25 -0.69 -0.55 8.40 7.54 1nj1A1 ALA 325 HA 0.10 0.07 0.66 -0.75 4.34 4.41 1nj1A1 ALA 325 HB3 0.29 0.00 0.14 -0.04 1.41 1.80 1nj1A1 GLY 326 H 0.12 0.48 -0.24 -0.55 8.43 8.26 1nj1A1 GLY 326 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 1nj1A1 GLY 326 HA3 -0.04 0.11 0.77 -0.51 4.01 4.34 1nj1A1 PHE 327 H 0.37 0.41 0.07 -0.55 8.34 8.63 1nj1A1 PHE 327 HA 0.01 0.16 0.60 -0.75 4.62 4.64 1nj1A1 PHE 327 HB2 -0.00 -0.02 -0.16 -0.04 3.15 2.92 1nj1A1 PHE 327 HB3 0.00 -0.07 -0.19 -0.04 3.06 2.76 1nj1A1 PHE 327 HD2 -0.00 0.05 -0.12 -0.04 7.28 7.17 1nj1A1 PHE 327 HE2 -0.00 -0.01 -0.12 -0.04 7.38 7.20 1nj1A1 PHE 327 HZ -0.00 0.06 0.00 -0.04 7.32 7.34 1nj1A1 ARG 328 H 0.13 0.17 0.07 -0.55 8.46 8.28 1nj1A1 ARG 328 HA 0.11 0.17 0.74 -0.75 4.34 4.60 1nj1A1 ARG 328 HB2 0.08 -0.08 0.21 -0.04 1.90 2.07 1nj1A1 ARG 328 HB3 0.11 0.15 0.15 -0.04 1.80 2.16 1nj1A1 ARG 328 HG2 0.05 -0.00 -0.02 -0.04 1.67 1.66 1nj1A1 ARG 328 HG3 0.02 0.02 -0.02 -0.04 1.67 1.65 1nj1A1 ARG 328 HD2 0.03 0.08 0.01 -0.04 3.22 3.29 1nj1A1 ARG 328 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.13 1nj1A1 VAL 329 H 0.10 0.30 -0.10 -0.55 8.24 7.99 1nj1A1 VAL 329 HA 0.01 0.25 1.00 -0.75 4.13 4.64 1nj1A1 VAL 329 HB 0.01 -0.05 -0.13 -0.04 2.12 1.91 1nj1A1 VAL 329 HG13 0.01 0.04 -0.06 -0.04 0.97 0.93 1nj1A1 VAL 329 HG23 -0.11 0.01 -0.14 -0.04 0.95 0.67 1nj1A1 HIS 330 H -0.20 0.55 0.36 -0.55 8.41 8.58 1nj1A1 HIS 330 HA -0.26 0.13 0.81 -0.75 4.63 4.56 1nj1A1 HIS 330 HB2 -1.24 0.13 -0.15 -0.04 3.26 1.96 1nj1A1 HIS 330 HB3 -1.11 -0.01 0.06 -0.04 3.20 2.10 1nj1A1 HIS 330 HD2 -1.33 -0.01 -0.16 -0.04 6.97 5.42 1nj1A1 HIS 330 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.65 1nj1A1 LEU 331 H -0.38 0.20 0.11 -0.55 8.37 7.75 1nj1A1 LEU 331 HA -0.31 0.16 0.86 -0.75 4.35 4.30 1nj1A1 LEU 331 HB2 -0.16 -0.01 0.03 -0.04 1.64 1.45 1nj1A1 LEU 331 HB3 -0.19 -0.00 0.19 -0.04 1.64 1.60 1nj1A1 LEU 331 HG -0.13 -0.05 -0.24 -0.04 1.64 1.17 1nj1A1 LEU 331 HD13 -0.11 0.07 -0.11 -0.04 0.93 0.74 1nj1A1 LEU 331 HD23 -0.07 -0.00 -0.11 -0.04 0.89 0.66 1nj1A1 ASP 332 H -0.30 0.64 0.23 -0.55 8.40 8.42 1nj1A1 ASP 332 HA -0.16 0.07 0.68 -0.75 4.63 4.47 1nj1A1 ASP 332 HB2 0.03 0.04 0.02 -0.04 2.71 2.77 1nj1A1 ASP 332 HB3 0.09 0.05 0.23 -0.04 2.70 3.03 1nj1A1 ASP 333 H -0.07 0.33 0.11 -0.55 8.40 8.22 1nj1A1 ASP 333 HA -0.03 0.20 0.72 -0.75 4.63 4.77 1nj1A1 ASP 333 HB2 -0.03 -0.04 0.15 -0.04 2.71 2.75 1nj1A1 ASP 333 HB3 -0.05 -0.02 -0.01 -0.04 2.70 2.57 1nj1A1 ARG 334 H 0.06 0.02 -0.41 -0.55 8.46 7.58 1nj1A1 ARG 334 HA 0.03 0.05 0.37 -0.75 4.34 4.04 1nj1A1 ARG 334 HB2 0.08 0.02 -0.05 -0.04 1.90 1.90 1nj1A1 ARG 334 HB3 0.04 -0.03 -0.03 -0.04 1.80 1.74 1nj1A1 ARG 334 HG2 0.08 0.02 0.01 -0.04 1.67 1.74 1nj1A1 ARG 334 HG3 0.14 -0.04 0.01 -0.04 1.67 1.73 1nj1A1 ARG 334 HD2 0.06 -0.00 -0.05 -0.04 3.22 3.19 1nj1A1 ARG 334 HD3 0.13 0.04 -0.03 -0.04 3.22 3.32 1nj1A1 ASP 335 H 0.01 0.12 0.07 -0.55 8.40 8.05 1nj1A1 ASP 335 HA -0.02 0.23 0.82 -0.75 4.63 4.91 1nj1A1 ASP 335 HB2 -0.01 0.02 0.09 -0.04 2.71 2.77 1nj1A1 ASP 335 HB3 -0.01 -0.01 0.24 -0.04 2.70 2.88 1nj1A1 ILE 336 H -0.02 0.44 -0.18 -0.55 8.25 7.94 1nj1A1 ILE 336 HA -0.03 0.20 0.81 -0.75 4.18 4.40 1nj1A1 ILE 336 HB -0.02 0.03 -0.19 -0.04 1.89 1.67 1nj1A1 ILE 336 HG12 -0.01 0.12 -0.29 -0.04 1.49 1.27 1nj1A1 ILE 336 HG13 0.01 -0.19 -0.54 -0.04 1.21 0.44 1nj1A1 ILE 336 HG23 -0.03 -0.05 0.09 -0.04 0.93 0.90 1nj1A1 ILE 336 HD13 0.00 0.02 -0.12 -0.04 0.88 0.73 1nj1A1 ARG 337 H -0.04 0.15 0.14 -0.55 8.46 8.15 1nj1A1 ARG 337 HA -0.09 0.11 0.53 -0.75 4.34 4.13 1nj1A1 ARG 337 HB2 -0.06 -0.04 0.10 -0.04 1.90 1.87 1nj1A1 ARG 337 HB3 -0.04 0.11 0.15 -0.04 1.80 1.97 1nj1A1 ARG 337 HG2 -0.04 0.05 0.19 -0.04 1.67 1.83 1nj1A1 ARG 337 HG3 -0.06 -0.34 0.16 -0.04 1.67 1.39 1nj1A1 ARG 337 HD2 -0.04 0.06 0.06 -0.04 3.22 3.25 1nj1A1 ARG 337 HD3 -0.03 0.01 0.05 -0.04 3.22 3.20 1nj1A1 ALA 338 H -0.16 0.20 0.24 -0.55 8.40 8.14 1nj1A1 ALA 338 HA -0.15 0.12 0.32 -0.75 4.34 3.87 1nj1A1 ALA 338 HB3 -0.28 0.03 0.09 -0.04 1.41 1.20 1nj1A1 GLY 339 H -0.18 -0.01 -0.55 -0.55 8.43 7.14 1nj1A1 GLY 339 HA2 -0.29 0.11 0.40 -0.51 4.01 3.71 1nj1A1 GLY 339 HA3 -0.10 0.04 0.26 -0.51 4.01 3.70 1nj1A1 ARG 340 H -0.07 0.15 -0.02 -0.55 8.46 7.98 1nj1A1 ARG 340 HA -0.00 0.06 0.37 -0.75 4.34 4.01 1nj1A1 ARG 340 HB2 -0.05 -0.04 0.12 -0.04 1.90 1.89 1nj1A1 ARG 340 HB3 -0.04 0.06 0.08 -0.04 1.80 1.86 1nj1A1 ARG 340 HG2 -0.04 -0.02 -0.02 -0.04 1.67 1.55 1nj1A1 ARG 340 HG3 -0.04 0.02 -0.20 -0.04 1.67 1.41 1nj1A1 ARG 340 HD2 -0.06 -0.01 0.08 -0.04 3.22 3.18 1nj1A1 ARG 340 HD3 -0.08 0.00 0.02 -0.04 3.22 3.12 1nj1A1 LYS 341 H -0.02 0.26 -0.39 -0.55 8.42 7.72 1nj1A1 LYS 341 HA 0.01 0.00 0.33 -0.75 4.32 3.90 1nj1A1 LYS 341 HB2 0.14 0.12 0.08 -0.04 1.87 2.17 1nj1A1 LYS 341 HB3 0.39 0.01 -0.04 -0.04 1.79 2.11 1nj1A1 LYS 341 HG2 0.12 -0.05 -0.10 -0.04 1.46 1.39 1nj1A1 LYS 341 HG3 0.02 0.01 -0.25 -0.04 1.46 1.21 1nj1A1 LYS 341 HD2 0.07 -0.03 -0.01 -0.04 1.69 1.68 1nj1A1 LYS 341 HD3 0.19 0.04 0.02 -0.04 1.68 1.88 1nj1A1 LYS 341 HE2 0.07 -0.18 -0.15 -0.04 2.99 2.68 1nj1A1 LYS 341 HE3 0.00 0.08 -0.15 -0.04 2.99 2.88 1nj1A1 TYR 342 H 0.15 0.55 -0.11 -0.55 8.29 8.33 1nj1A1 TYR 342 HA 0.18 -0.01 0.29 -0.75 4.56 4.27 1nj1A1 TYR 342 HB2 0.11 0.15 0.21 -0.04 3.06 3.48 1nj1A1 TYR 342 HB3 0.11 -0.00 -0.03 -0.04 2.98 3.02 1nj1A1 TYR 342 HD2 0.11 -0.05 -0.03 -0.04 7.15 7.14 1nj1A1 TYR 342 HE2 0.06 -0.04 -0.06 -0.04 6.85 6.78 1nj1A1 TYR 343 H 0.28 0.45 -0.16 -0.55 8.29 8.31 1nj1A1 TYR 343 HA 0.08 0.05 0.39 -0.75 4.56 4.32 1nj1A1 TYR 343 HB2 0.04 -0.05 0.09 -0.04 3.06 3.10 1nj1A1 TYR 343 HB3 -0.01 0.08 0.17 -0.04 2.98 3.18 1nj1A1 TYR 343 HD2 -0.01 -0.01 -0.07 -0.04 7.15 7.02 1nj1A1 TYR 343 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.79 1nj1A1 GLU 344 H 0.06 0.57 -0.06 -0.55 8.60 8.62 1nj1A1 GLU 344 HA -0.20 0.03 0.41 -0.75 4.29 3.78 1nj1A1 GLU 344 HB2 -0.48 0.10 0.22 -0.04 2.09 1.88 1nj1A1 GLU 344 HB3 -0.90 -0.03 -0.01 -0.04 1.99 1.01 1nj1A1 GLU 344 HG2 -0.18 0.02 0.02 -0.04 2.34 2.16 1nj1A1 GLU 344 HG3 -0.04 0.03 0.05 -0.04 2.34 2.33 1nj1A1 TRP 345 H -0.28 0.51 0.01 -0.55 7.97 7.67 1nj1A1 TRP 345 HA 0.03 0.00 0.34 -0.75 4.62 4.24 1nj1A1 TRP 345 HB2 0.07 0.09 -0.02 -0.04 3.23 3.33 1nj1A1 TRP 345 HB3 0.07 -0.02 0.03 -0.04 3.23 3.26 1nj1A1 TRP 345 HD1 0.12 0.01 -0.14 -0.04 7.22 7.17 1nj1A1 TRP 345 HE1 0.09 -0.09 -0.04 -0.04 10.20 10.13 1nj1A1 TRP 345 HE3 0.07 0.03 -0.06 -0.04 7.59 7.59 1nj1A1 TRP 345 HZ2 0.20 -0.07 -0.07 -0.04 7.44 7.46 1nj1A1 TRP 345 HZ3 0.03 0.04 -0.09 -0.04 7.13 7.07 1nj1A1 TRP 345 HH2 -0.10 -0.01 -0.08 -0.04 7.19 6.96 1nj1A1 GLU 346 H 0.05 0.29 -0.72 -0.55 8.60 7.68 1nj1A1 GLU 346 HA 0.10 0.13 0.62 -0.75 4.29 4.40 1nj1A1 GLU 346 HB2 0.06 0.37 0.20 -0.04 2.09 2.69 1nj1A1 GLU 346 HB3 -0.02 0.01 -0.00 -0.04 1.99 1.93 1nj1A1 GLU 346 HG2 0.05 0.03 0.00 -0.04 2.34 2.39 1nj1A1 GLU 346 HG3 0.07 -0.04 -0.06 -0.04 2.34 2.27 1nj1A1 MET 347 H -0.22 0.61 0.19 -0.55 8.47 8.51 1nj1A1 MET 347 HA -0.08 0.17 0.61 -0.75 4.52 4.47 1nj1A1 MET 347 HB2 -0.21 -0.13 0.22 -0.04 2.15 1.99 1nj1A1 MET 347 HB3 -0.62 0.05 0.23 -0.04 2.03 1.65 1nj1A1 MET 347 HG2 -0.38 -0.14 0.00 -0.04 2.63 2.07 1nj1A1 MET 347 HG3 -0.26 0.31 0.23 -0.04 2.56 2.80 1nj1A1 MET 347 HE3 -0.11 -0.06 -0.08 -0.04 2.10 1.82 1nj1A1 ARG 348 H 0.01 0.25 -0.46 -0.55 8.46 7.70 1nj1A1 ARG 348 HA 0.14 0.10 0.66 -0.75 4.34 4.49 1nj1A1 ARG 348 HB2 0.17 -0.02 0.02 -0.04 1.90 2.02 1nj1A1 ARG 348 HB3 0.11 -0.08 0.05 -0.04 1.80 1.84 1nj1A1 ARG 348 HG2 -0.07 0.03 0.00 -0.04 1.67 1.59 1nj1A1 ARG 348 HG3 -0.17 0.14 -0.04 -0.04 1.67 1.56 1nj1A1 ARG 348 HD2 -0.55 -0.09 -0.15 -0.04 3.22 2.39 1nj1A1 ARG 348 HD3 -0.22 -0.05 -0.05 -0.04 3.22 2.86 1nj1A1 GLY 349 H 0.12 0.40 -0.51 -0.55 8.43 7.89 1nj1A1 GLY 349 HA2 0.12 0.36 -0.02 -0.51 4.01 3.96 1nj1A1 GLY 349 HA3 0.15 -0.01 0.28 -0.51 4.01 3.92 1nj1A1 VAL 350 H 0.23 0.33 -0.08 -0.55 8.24 8.17 1nj1A1 VAL 350 HA 0.15 0.17 0.43 -0.75 4.13 4.12 1nj1A1 VAL 350 HB 0.20 0.01 -0.02 -0.04 2.12 2.27 1nj1A1 VAL 350 HG13 0.04 0.00 -0.35 -0.04 0.97 0.63 1nj1A1 VAL 350 HG23 0.34 -0.03 -0.03 -0.04 0.95 1.18 1nj1A1 PRO 351 HA 0.05 -0.03 0.51 -0.51 4.44 4.46 1nj1A1 PRO 351 HB2 0.05 0.04 0.27 -0.04 2.28 2.60 1nj1A1 PRO 351 HB3 0.04 -0.07 0.21 -0.04 2.02 2.15 1nj1A1 PRO 351 HG2 0.06 -0.06 0.27 -0.04 2.03 2.26 1nj1A1 PRO 351 HG3 0.05 0.23 0.17 -0.04 2.03 2.44 1nj1A1 PRO 351 HD2 0.08 0.08 0.35 -0.04 3.68 4.15 1nj1A1 PRO 351 HD3 0.10 0.19 0.40 -0.04 3.65 4.30 1nj1A1 LEU 352 H 0.04 0.49 0.14 -0.55 8.37 8.50 1nj1A1 LEU 352 HA 0.01 0.40 1.13 -0.75 4.35 5.13 1nj1A1 LEU 352 HB2 0.02 -0.03 0.11 -0.04 1.64 1.69 1nj1A1 LEU 352 HB3 0.00 -0.08 -0.04 -0.04 1.64 1.48 1nj1A1 LEU 352 HG 0.05 0.03 -0.08 -0.04 1.64 1.59 1nj1A1 LEU 352 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 1nj1A1 LEU 352 HD23 0.02 0.04 -0.18 -0.04 0.89 0.73 1nj1A1 ARG 353 H -0.03 0.51 0.29 -0.55 8.46 8.68 1nj1A1 ARG 353 HA -0.05 0.22 0.98 -0.75 4.34 4.74 1nj1A1 ARG 353 HB2 -0.02 0.11 -0.09 -0.04 1.90 1.86 1nj1A1 ARG 353 HB3 -0.10 -0.07 0.14 -0.04 1.80 1.73 1nj1A1 ARG 353 HG2 -0.11 -0.10 -0.28 -0.04 1.67 1.15 1nj1A1 ARG 353 HG3 -0.01 0.08 -0.01 -0.04 1.67 1.69 1nj1A1 ARG 353 HD2 -0.31 -0.07 -0.09 -0.04 3.22 2.71 1nj1A1 ARG 353 HD3 -0.09 0.09 -0.08 -0.04 3.22 3.10 1nj1A1 VAL 354 H -0.07 0.54 0.18 -0.55 8.24 8.35 1nj1A1 VAL 354 HA -0.04 0.31 1.09 -0.75 4.13 4.73 1nj1A1 VAL 354 HB -0.08 -0.07 0.02 -0.04 2.12 1.96 1nj1A1 VAL 354 HG13 -0.05 -0.01 -0.23 -0.04 0.97 0.63 1nj1A1 VAL 354 HG23 -0.07 0.00 -0.25 -0.04 0.95 0.59 1nj1A1 GLU 355 H -0.02 0.76 0.37 -0.55 8.60 9.16 1nj1A1 GLU 355 HA 0.04 0.37 1.02 -0.75 4.29 4.96 1nj1A1 GLU 355 HB2 0.03 -0.06 0.16 -0.04 2.09 2.19 1nj1A1 GLU 355 HB3 0.11 -0.05 0.04 -0.04 1.99 2.05 1nj1A1 GLU 355 HG2 0.19 0.02 -0.04 -0.04 2.34 2.47 1nj1A1 GLU 355 HG3 -0.03 -0.04 -0.29 -0.04 2.34 1.94 1nj1A1 ILE 356 H 0.03 0.44 0.28 -0.55 8.25 8.45 1nj1A1 ILE 356 HA 0.01 0.12 1.02 -0.75 4.18 4.57 1nj1A1 ILE 356 HB -0.01 -0.03 0.05 -0.04 1.89 1.85 1nj1A1 ILE 356 HG12 -0.01 0.06 -0.10 -0.04 1.49 1.40 1nj1A1 ILE 356 HG13 -0.02 -0.04 -0.61 -0.04 1.21 0.51 1nj1A1 ILE 356 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.76 1nj1A1 ILE 356 HD13 -0.03 -0.00 -0.19 -0.04 0.88 0.61 1nj1A1 GLY 357 H 0.03 0.16 0.18 -0.55 8.43 8.25 1nj1A1 GLY 357 HA2 0.05 0.41 1.03 -0.51 4.01 4.99 1nj1A1 GLY 357 HA3 0.06 -0.01 0.34 -0.51 4.01 3.90 1nj1A1 PRO 358 HA 0.03 0.08 0.42 -0.51 4.44 4.45 1nj1A1 PRO 358 HB2 0.04 -0.04 0.13 -0.04 2.28 2.37 1nj1A1 PRO 358 HB3 0.04 0.08 0.11 -0.04 2.02 2.21 1nj1A1 PRO 358 HG2 0.10 0.01 0.14 -0.04 2.03 2.23 1nj1A1 PRO 358 HG3 0.06 0.10 0.18 -0.04 2.03 2.32 1nj1A1 PRO 358 HD2 0.10 0.05 0.21 -0.04 3.68 4.00 1nj1A1 PRO 358 HD3 0.08 0.39 0.33 -0.04 3.65 4.41 1nj1A1 ARG 359 H 0.04 0.09 -0.14 -0.55 8.46 7.90 1nj1A1 ARG 359 HA 0.02 0.11 0.31 -0.75 4.34 4.02 1nj1A1 ARG 359 HB2 0.03 -0.15 0.11 -0.04 1.90 1.85 1nj1A1 ARG 359 HB3 0.02 0.10 -0.01 -0.04 1.80 1.87 1nj1A1 ARG 359 HG2 0.02 0.06 0.02 -0.04 1.67 1.72 1nj1A1 ARG 359 HG3 0.03 -0.06 0.06 -0.04 1.67 1.66 1nj1A1 ARG 359 HD2 0.03 -0.02 0.00 -0.04 3.22 3.19 1nj1A1 ARG 359 HD3 0.02 0.05 -0.01 -0.04 3.22 3.23 1nj1A1 ASP 360 H 0.02 0.05 -0.04 -0.55 8.40 7.89 1nj1A1 ASP 360 HA 0.01 0.03 0.22 -0.75 4.63 4.15 1nj1A1 ASP 360 HB2 0.02 -0.03 0.10 -0.04 2.71 2.75 1nj1A1 ASP 360 HB3 0.01 0.06 -0.22 -0.04 2.70 2.51 1nj1A1 LEU 361 H 0.01 0.38 -0.49 -0.55 8.37 7.73 1nj1A1 LEU 361 HA 0.00 0.00 0.52 -0.75 4.35 4.11 1nj1A1 LEU 361 HB2 0.01 -0.01 0.05 -0.04 1.64 1.64 1nj1A1 LEU 361 HB3 0.01 0.17 0.16 -0.04 1.64 1.94 1nj1A1 LEU 361 HG 0.00 -0.00 -0.17 -0.04 1.64 1.42 1nj1A1 LEU 361 HD13 -0.00 -0.02 0.06 -0.04 0.93 0.93 1nj1A1 LEU 361 HD23 0.00 0.02 -0.19 -0.04 0.89 0.68 1nj1A1 GLU 362 H 0.01 0.72 0.14 -0.55 8.60 8.92 1nj1A1 GLU 362 HA 0.00 -0.00 0.48 -0.75 4.29 4.02 1nj1A1 GLU 362 HB2 0.01 0.09 0.20 -0.04 2.09 2.35 1nj1A1 GLU 362 HB3 0.01 -0.07 0.24 -0.04 1.99 2.13 1nj1A1 GLU 362 HG2 0.01 -0.06 0.07 -0.04 2.34 2.31 1nj1A1 GLU 362 HG3 0.01 0.15 0.15 -0.04 2.34 2.61 1nj1A1 LYS 363 H 0.00 0.14 -1.02 -0.55 8.42 6.99 1nj1A1 LYS 363 HA 0.00 0.09 0.65 -0.75 4.32 4.31 1nj1A1 LYS 363 HB2 0.01 0.02 -0.27 -0.04 1.87 1.59 1nj1A1 LYS 363 HB3 0.00 0.08 -0.04 -0.04 1.79 1.79 1nj1A1 LYS 363 HG2 0.00 -0.07 -0.06 -0.04 1.46 1.29 1nj1A1 LYS 363 HG3 0.00 -0.03 -0.02 -0.04 1.46 1.37 1nj1A1 LYS 363 HD2 0.00 0.03 0.13 -0.04 1.69 1.82 1nj1A1 LYS 363 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 1nj1A1 LYS 363 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1nj1A1 LYS 363 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1nj1A1 GLY 364 H -0.00 0.37 0.30 -0.55 8.43 8.55 1nj1A1 GLY 364 HA2 -0.01 0.03 0.44 -0.51 4.01 3.96 1nj1A1 GLY 364 HA3 -0.00 0.05 0.58 -0.51 4.01 4.13 1nj1A1 ALA 365 H -0.00 0.61 0.13 -0.55 8.40 8.59 1nj1A1 ALA 365 HA -0.01 -0.02 1.01 -0.75 4.34 4.57 1nj1A1 ALA 365 HB3 -0.00 0.00 -0.11 -0.04 1.41 1.26 1nj1A1 ALA 366 H -0.01 0.55 0.37 -0.55 8.40 8.76 1nj1A1 ALA 366 HA 0.00 0.07 0.79 -0.75 4.34 4.45 1nj1A1 ALA 366 HB3 -0.02 0.05 -0.06 -0.04 1.41 1.34 1nj1A1 VAL 367 H 0.00 0.55 0.35 -0.55 8.24 8.59 1nj1A1 VAL 367 HA -0.00 0.33 1.12 -0.75 4.13 4.82 1nj1A1 VAL 367 HB 0.01 -0.08 0.20 -0.04 2.12 2.21 1nj1A1 VAL 367 HG13 -0.00 0.04 -0.10 -0.04 0.97 0.86 1nj1A1 VAL 367 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.88 1nj1A1 ILE 368 H -0.01 0.49 0.28 -0.55 8.25 8.46 1nj1A1 ILE 368 HA -0.03 0.32 1.10 -0.75 4.18 4.82 1nj1A1 ILE 368 HB -0.01 -0.07 0.07 -0.04 1.89 1.84 1nj1A1 ILE 368 HG12 -0.03 0.04 -0.21 -0.04 1.49 1.25 1nj1A1 ILE 368 HG13 -0.02 -0.07 -0.30 -0.04 1.21 0.78 1nj1A1 ILE 368 HG23 -0.01 0.02 -0.23 -0.04 0.93 0.66 1nj1A1 ILE 368 HD13 -0.02 -0.01 -0.17 -0.04 0.88 0.64 1nj1A1 SER 369 H -0.05 0.66 0.37 -0.55 8.46 8.90 1nj1A1 SER 369 HA -0.02 0.27 1.01 -0.75 4.49 4.99 1nj1A1 SER 369 HB2 -0.09 -0.10 -0.04 -0.04 3.95 3.68 1nj1A1 SER 369 HB3 -0.10 -0.03 0.11 -0.04 3.93 3.86 1nj1A1 ARG 370 H -0.00 0.46 0.17 -0.55 8.46 8.53 1nj1A1 ARG 370 HA 0.01 0.25 0.78 -0.75 4.34 4.63 1nj1A1 ARG 370 HB2 0.01 -0.25 0.18 -0.04 1.90 1.80 1nj1A1 ARG 370 HB3 0.01 -0.09 0.15 -0.04 1.80 1.83 1nj1A1 ARG 370 HG2 0.01 0.05 0.02 -0.04 1.67 1.71 1nj1A1 ARG 370 HG3 0.01 0.13 0.04 -0.04 1.67 1.80 1nj1A1 ARG 370 HD2 0.01 0.02 0.01 -0.04 3.22 3.21 1nj1A1 ARG 370 HD3 0.01 -0.06 0.05 -0.04 3.22 3.18 1nj1A1 ARG 371 H 0.03 0.24 0.34 -0.55 8.46 8.51 1nj1A1 ARG 371 HA 0.03 0.13 0.66 -0.75 4.34 4.41 1nj1A1 ARG 371 HB2 0.05 0.27 0.11 -0.04 1.90 2.30 1nj1A1 ARG 371 HB3 0.05 -0.11 0.18 -0.04 1.80 1.88 1nj1A1 ARG 371 HG2 0.08 0.05 -0.12 -0.04 1.67 1.63 1nj1A1 ARG 371 HG3 0.06 -0.05 -0.24 -0.04 1.67 1.40 1nj1A1 ARG 371 HD2 0.05 -0.13 0.08 -0.04 3.22 3.18 1nj1A1 ARG 371 HD3 0.07 0.01 0.04 -0.04 3.22 3.29 1nj1A1 ASP 372 H 0.02 -0.00 0.13 -0.55 8.40 8.01 1nj1A1 ASP 372 HA 0.04 0.22 0.45 -0.75 4.63 4.58 1nj1A1 ASP 372 HB2 0.02 0.07 0.07 -0.04 2.71 2.82 1nj1A1 ASP 372 HB3 0.01 0.08 0.14 -0.04 2.70 2.89 1nj1A1 THR 373 H 0.02 -0.12 -0.19 -0.55 8.28 7.43 1nj1A1 THR 373 HA 0.02 0.30 0.87 -0.75 4.39 4.83 1nj1A1 THR 373 HB 0.01 -0.13 0.12 -0.04 4.32 4.28 1nj1A1 THR 373 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 1nj1A1 GLY 374 H 0.02 0.05 -0.11 -0.55 8.43 7.84 1nj1A1 GLY 374 HA2 0.01 0.20 0.30 -0.51 4.01 4.02 1nj1A1 GLY 374 HA3 0.02 0.19 0.80 -0.51 4.01 4.51 1nj1A1 GLU 375 H 0.01 -0.06 -0.14 -0.55 8.60 7.87 1nj1A1 GLU 375 HA 0.01 0.07 0.44 -0.75 4.29 4.05 1nj1A1 GLU 375 HB2 0.01 -0.10 0.13 -0.04 2.09 2.09 1nj1A1 GLU 375 HB3 0.01 0.04 -0.09 -0.04 1.99 1.90 1nj1A1 GLU 375 HG2 0.01 0.03 -0.00 -0.04 2.34 2.34 1nj1A1 GLU 375 HG3 0.01 0.04 -0.04 -0.04 2.34 2.31 1nj1A1 LYS 376 H 0.01 0.16 0.28 -0.55 8.42 8.32 1nj1A1 LYS 376 HA -0.01 0.30 0.94 -0.75 4.32 4.79 1nj1A1 LYS 376 HB2 0.01 -0.05 0.12 -0.04 1.87 1.90 1nj1A1 LYS 376 HB3 -0.01 -0.04 -0.00 -0.04 1.79 1.70 1nj1A1 LYS 376 HG2 -0.03 0.01 -0.11 -0.04 1.46 1.30 1nj1A1 LYS 376 HG3 0.00 0.15 0.07 -0.04 1.46 1.64 1nj1A1 LYS 376 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.62 1nj1A1 LYS 376 HD3 -0.01 -0.06 -0.05 -0.04 1.68 1.51 1nj1A1 LYS 376 HE2 -0.06 0.04 -0.04 -0.04 2.99 2.89 1nj1A1 LYS 376 HE3 0.01 0.06 0.00 -0.04 2.99 3.02 1nj1A1 VAL 377 H -0.01 0.53 0.35 -0.55 8.24 8.56 1nj1A1 VAL 377 HA 0.00 0.19 0.89 -0.75 4.13 4.46 1nj1A1 VAL 377 HB 0.00 -0.03 0.14 -0.04 2.12 2.19 1nj1A1 VAL 377 HG13 0.00 0.03 -0.23 -0.04 0.97 0.74 1nj1A1 VAL 377 HG23 -0.00 0.02 -0.16 -0.04 0.95 0.77 1nj1A1 THR 378 H 0.00 0.24 0.19 -0.55 8.28 8.17 1nj1A1 THR 378 HA -0.00 0.32 1.12 -0.75 4.39 5.08 1nj1A1 THR 378 HB 0.00 -0.01 0.11 -0.04 4.32 4.38 1nj1A1 THR 378 HG23 0.00 0.00 -0.11 -0.04 1.22 1.07 1nj1A1 ALA 379 H -0.01 0.54 0.32 -0.55 8.40 8.71 1nj1A1 ALA 379 HA -0.00 0.20 0.93 -0.75 4.34 4.71 1nj1A1 ALA 379 HB3 -0.01 0.01 -0.10 -0.04 1.41 1.28 1nj1A1 ASP 380 H -0.01 0.17 0.15 -0.55 8.40 8.17 1nj1A1 ASP 380 HA -0.01 0.30 0.77 -0.75 4.63 4.94 1nj1A1 ASP 380 HB2 -0.01 -0.10 0.23 -0.04 2.71 2.79 1nj1A1 ASP 380 HB3 -0.01 0.03 0.16 -0.04 2.70 2.85 1nj1A1 LEU 381 H -0.01 0.51 0.28 -0.55 8.37 8.60 1nj1A1 LEU 381 HA -0.03 0.01 0.28 -0.75 4.35 3.85 1nj1A1 LEU 381 HB2 -0.02 0.06 -0.03 -0.04 1.64 1.61 1nj1A1 LEU 381 HB3 -0.03 0.02 0.03 -0.04 1.64 1.62 1nj1A1 LEU 381 HG -0.02 -0.05 -0.27 -0.04 1.64 1.26 1nj1A1 LEU 381 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.77 1nj1A1 LEU 381 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.66 1nj1A1 GLN 382 H -0.01 0.01 -0.77 -0.55 8.47 7.15 1nj1A1 GLN 382 HA -0.01 0.12 0.41 -0.75 4.36 4.13 1nj1A1 GLN 382 HB2 -0.01 -0.04 0.05 -0.04 2.15 2.11 1nj1A1 GLN 382 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 1nj1A1 GLN 382 HG2 -0.01 0.02 0.02 -0.04 2.40 2.39 1nj1A1 GLN 382 HG3 -0.01 0.01 0.07 -0.04 2.39 2.42 1nj1A1 GLN 382 HE21 -0.00 0.01 0.02 -0.04 6.97 6.95 1nj1A1 GLN 382 HE22 -0.00 -0.00 0.02 -0.04 7.69 7.66 1nj1A1 GLY 383 H -0.01 0.35 -0.03 -0.55 8.43 8.19 1nj1A1 GLY 383 HA2 -0.00 0.26 0.90 -0.51 4.01 4.66 1nj1A1 GLY 383 HA3 -0.00 0.02 0.34 -0.51 4.01 3.86 1nj1A1 ILE 384 H -0.03 0.32 -0.27 -0.55 8.25 7.72 1nj1A1 ILE 384 HA -0.03 -0.02 0.23 -0.75 4.18 3.61 1nj1A1 ILE 384 HB -0.05 0.04 -0.04 -0.04 1.89 1.80 1nj1A1 ILE 384 HG12 -0.09 -0.01 -0.15 -0.04 1.49 1.20 1nj1A1 ILE 384 HG13 -0.04 -0.05 -0.11 -0.04 1.21 0.96 1nj1A1 ILE 384 HG23 -0.10 0.04 -0.19 -0.04 0.93 0.64 1nj1A1 ILE 384 HD13 -0.07 0.01 -0.18 -0.04 0.88 0.60 1nj1A1 GLU 385 H -0.04 0.16 -0.46 -0.55 8.60 7.72 1nj1A1 GLU 385 HA -0.14 0.07 0.31 -0.75 4.29 3.77 1nj1A1 GLU 385 HB2 0.03 -0.03 0.05 -0.04 2.09 2.10 1nj1A1 GLU 385 HB3 0.13 0.07 -0.04 -0.04 1.99 2.12 1nj1A1 GLU 385 HG2 0.05 0.11 0.00 -0.04 2.34 2.46 1nj1A1 GLU 385 HG3 -0.13 -0.04 -0.05 -0.04 2.34 2.08 1nj1A1 GLU 386 H 0.03 0.28 -0.07 -0.55 8.60 8.30 1nj1A1 GLU 386 HA 0.08 0.07 0.43 -0.75 4.29 4.12 1nj1A1 GLU 386 HB2 0.02 0.09 0.13 -0.04 2.09 2.30 1nj1A1 GLU 386 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 1nj1A1 GLU 386 HG2 0.04 -0.01 0.06 -0.04 2.34 2.39 1nj1A1 GLU 386 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 1nj1A1 THR 387 H 0.02 0.25 -0.28 -0.55 8.28 7.72 1nj1A1 THR 387 HA 0.02 0.03 0.35 -0.75 4.39 4.04 1nj1A1 THR 387 HB -0.01 0.13 0.08 -0.04 4.32 4.48 1nj1A1 THR 387 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 1nj1A1 LEU 388 H 0.03 0.65 -0.17 -0.55 8.37 8.33 1nj1A1 LEU 388 HA 0.05 -0.01 0.37 -0.75 4.35 4.01 1nj1A1 LEU 388 HB2 0.06 0.17 0.11 -0.04 1.64 1.94 1nj1A1 LEU 388 HB3 0.17 -0.02 -0.06 -0.04 1.64 1.69 1nj1A1 LEU 388 HG -0.08 0.13 -0.03 -0.04 1.64 1.63 1nj1A1 LEU 388 HD13 -0.34 -0.02 -0.16 -0.04 0.93 0.37 1nj1A1 LEU 388 HD23 -0.03 -0.02 -0.13 -0.04 0.89 0.67 1nj1A1 ARG 389 H 0.20 0.52 -0.04 -0.55 8.46 8.58 1nj1A1 ARG 389 HA 0.09 0.04 0.38 -0.75 4.34 4.09 1nj1A1 ARG 389 HB2 0.08 0.03 0.17 -0.04 1.90 2.14 1nj1A1 ARG 389 HB3 0.03 -0.02 0.00 -0.04 1.80 1.77 1nj1A1 ARG 389 HG2 -0.03 -0.01 0.01 -0.04 1.67 1.61 1nj1A1 ARG 389 HG3 0.27 0.12 0.01 -0.04 1.67 2.03 1nj1A1 ARG 389 HD2 0.04 -0.06 -0.02 -0.04 3.22 3.14 1nj1A1 ARG 389 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.14 1nj1A1 GLU 390 H 0.05 0.60 -0.17 -0.55 8.60 8.54 1nj1A1 GLU 390 HA 0.02 0.01 0.42 -0.75 4.29 3.99 1nj1A1 GLU 390 HB2 0.03 0.10 0.14 -0.04 2.09 2.32 1nj1A1 GLU 390 HB3 0.02 -0.06 0.03 -0.04 1.99 1.94 1nj1A1 GLU 390 HG2 0.03 0.40 0.10 -0.04 2.34 2.82 1nj1A1 GLU 390 HG3 0.02 -0.08 0.00 -0.04 2.34 2.25 1nj1A1 LEU 391 H 0.04 0.55 -0.10 -0.55 8.37 8.31 1nj1A1 LEU 391 HA 0.02 -0.03 0.42 -0.75 4.35 4.00 1nj1A1 LEU 391 HB2 0.04 0.13 0.18 -0.04 1.64 1.95 1nj1A1 LEU 391 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.56 1nj1A1 LEU 391 HG 0.02 0.08 0.05 -0.04 1.64 1.74 1nj1A1 LEU 391 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.73 1nj1A1 LEU 391 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 1nj1A1 MET 392 H 0.05 0.60 -0.20 -0.55 8.47 8.38 1nj1A1 MET 392 HA 0.03 -0.00 0.47 -0.75 4.52 4.26 1nj1A1 MET 392 HB2 0.02 0.16 0.18 -0.04 2.15 2.48 1nj1A1 MET 392 HB3 0.01 -0.05 0.06 -0.04 2.03 2.01 1nj1A1 MET 392 HG2 0.07 -0.05 0.06 -0.04 2.63 2.67 1nj1A1 MET 392 HG3 0.11 0.28 0.03 -0.04 2.56 2.95 1nj1A1 MET 392 HE3 -0.09 -0.01 -0.10 -0.04 2.10 1.86 1nj1A1 LYS 393 H 0.02 0.51 -0.04 -0.55 8.42 8.35 1nj1A1 LYS 393 HA 0.00 0.03 0.45 -0.75 4.32 4.04 1nj1A1 LYS 393 HB2 0.01 0.12 0.20 -0.04 1.87 2.15 1nj1A1 LYS 393 HB3 0.01 -0.06 0.05 -0.04 1.79 1.75 1nj1A1 LYS 393 HG2 -0.00 -0.02 0.07 -0.04 1.46 1.46 1nj1A1 LYS 393 HG3 0.00 0.21 0.10 -0.04 1.46 1.73 1nj1A1 LYS 393 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 1nj1A1 LYS 393 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1nj1A1 LYS 393 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1nj1A1 LYS 393 HE3 -0.00 0.00 -0.06 -0.04 2.99 2.89 1nj1A1 ASP 394 H 0.01 0.54 -0.19 -0.55 8.40 8.21 1nj1A1 ASP 394 HA 0.01 -0.02 0.41 -0.75 4.63 4.27 1nj1A1 ASP 394 HB2 0.01 0.11 0.15 -0.04 2.71 2.94 1nj1A1 ASP 394 HB3 0.01 0.09 0.16 -0.04 2.70 2.92 1nj1A1 ILE 395 H 0.01 0.69 0.05 -0.55 8.25 8.45 1nj1A1 ILE 395 HA 0.00 -0.07 0.43 -0.75 4.18 3.78 1nj1A1 ILE 395 HB 0.00 0.14 0.24 -0.04 1.89 2.24 1nj1A1 ILE 395 HG12 0.01 -0.17 0.13 -0.04 1.49 1.42 1nj1A1 ILE 395 HG13 0.01 0.40 0.18 -0.04 1.21 1.76 1nj1A1 ILE 395 HG23 -0.01 -0.01 -0.00 -0.04 0.93 0.87 1nj1A1 ILE 395 HD13 0.02 -0.02 0.04 -0.04 0.88 0.87 1nj1A1 LEU 396 H -0.00 0.47 -0.17 -0.55 8.37 8.12 1nj1A1 LEU 396 HA -0.05 0.07 0.47 -0.75 4.35 4.08 1nj1A1 LEU 396 HB2 -0.01 -0.02 0.18 -0.04 1.64 1.74 1nj1A1 LEU 396 HB3 0.00 0.08 0.22 -0.04 1.64 1.90 1nj1A1 LEU 396 HG 0.02 -0.04 -0.20 -0.04 1.64 1.38 1nj1A1 LEU 396 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.83 1nj1A1 LEU 396 HD23 0.01 -0.01 0.06 -0.04 0.89 0.91 1nj1A1 GLU 397 H 0.01 0.49 0.02 -0.55 8.60 8.57 1nj1A1 GLU 397 HA 0.03 0.01 0.41 -0.75 4.29 3.99 1nj1A1 GLU 397 HB2 0.01 0.13 0.23 -0.04 2.09 2.42 1nj1A1 GLU 397 HB3 0.01 -0.07 0.02 -0.04 1.99 1.90 1nj1A1 GLU 397 HG2 0.01 -0.04 0.07 -0.04 2.34 2.33 1nj1A1 GLU 397 HG3 0.01 0.06 0.11 -0.04 2.34 2.48 1nj1A1 ASN 398 H 0.01 0.64 -0.14 -0.55 8.53 8.49 1nj1A1 ASN 398 HA 0.02 -0.04 0.46 -0.75 4.76 4.44 1nj1A1 ASN 398 HB2 0.01 -0.03 0.10 -0.04 2.88 2.92 1nj1A1 ASN 398 HB3 0.01 0.12 0.19 -0.04 2.79 3.07 1nj1A1 ASN 398 HD21 0.02 0.01 -0.08 -0.04 7.03 6.94 1nj1A1 ASN 398 HD22 0.01 -0.04 -0.05 -0.04 7.74 7.62 1nj1A1 LEU 399 H -0.01 0.67 0.04 -0.55 8.37 8.53 1nj1A1 LEU 399 HA 0.04 -0.03 0.41 -0.75 4.35 4.01 1nj1A1 LEU 399 HB2 -0.17 0.07 0.22 -0.04 1.64 1.72 1nj1A1 LEU 399 HB3 -0.47 0.06 0.03 -0.04 1.64 1.22 1nj1A1 LEU 399 HG -0.06 0.00 0.13 -0.04 1.64 1.67 1nj1A1 LEU 399 HD13 -0.24 -0.01 -0.17 -0.04 0.93 0.46 1nj1A1 LEU 399 HD23 0.01 -0.01 0.05 -0.04 0.89 0.89 1nj1A1 ARG 400 H 0.05 0.80 -0.08 -0.55 8.46 8.68 1nj1A1 ARG 400 HA 0.24 0.23 0.53 -0.75 4.34 4.58 1nj1A1 ARG 400 HB2 0.13 0.05 0.12 -0.04 1.90 2.16 1nj1A1 ARG 400 HB3 0.12 -0.01 0.14 -0.04 1.80 2.01 1nj1A1 ARG 400 HG2 0.30 -0.08 -0.19 -0.04 1.67 1.66 1nj1A1 ARG 400 HG3 0.44 -0.01 -0.07 -0.04 1.67 2.00 1nj1A1 ARG 400 HD2 0.20 -0.09 -0.01 -0.04 3.22 3.27 1nj1A1 ARG 400 HD3 0.19 0.24 0.11 -0.04 3.22 3.73 1nj1A1 THR 401 H 0.10 0.67 -0.05 -0.55 8.28 8.45 1nj1A1 THR 401 HA 0.15 -0.05 0.43 -0.75 4.39 4.16 1nj1A1 THR 401 HB 0.05 0.13 0.32 -0.04 4.32 4.78 1nj1A1 THR 401 HG23 0.04 -0.04 -0.09 -0.04 1.22 1.09 1nj1A1 ARG 402 H 0.08 0.72 0.12 -0.55 8.46 8.82 1nj1A1 ARG 402 HA 0.05 -0.09 0.39 -0.75 4.34 3.93 1nj1A1 ARG 402 HB2 0.07 0.16 0.14 -0.04 1.90 2.22 1nj1A1 ARG 402 HB3 0.03 0.00 0.07 -0.04 1.80 1.86 1nj1A1 ARG 402 HG2 0.04 0.13 0.18 -0.04 1.67 1.98 1nj1A1 ARG 402 HG3 0.04 -0.01 -0.08 -0.04 1.67 1.58 1nj1A1 ARG 402 HD2 0.02 -0.05 0.06 -0.04 3.22 3.21 1nj1A1 ARG 402 HD3 0.02 -0.08 0.03 -0.04 3.22 3.15 1nj1A1 ALA 403 H 0.11 0.57 -0.30 -0.55 8.40 8.23 1nj1A1 ALA 403 HA -0.06 -0.02 0.38 -0.75 4.34 3.89 1nj1A1 ALA 403 HB3 0.00 0.05 0.20 -0.04 1.41 1.62 1nj1A1 TRP 404 H 0.28 0.63 -0.05 -0.55 7.97 8.29 1nj1A1 TRP 404 HA -0.08 -0.05 0.51 -0.75 4.62 4.25 1nj1A1 TRP 404 HB2 -0.04 0.16 0.24 -0.04 3.23 3.55 1nj1A1 TRP 404 HB3 -0.06 -0.12 0.02 -0.04 3.23 3.03 1nj1A1 TRP 404 HD1 -0.02 0.41 -0.03 -0.04 7.22 7.54 1nj1A1 TRP 404 HE1 -0.04 0.04 -0.17 -0.04 10.20 9.98 1nj1A1 TRP 404 HE3 -0.12 -0.03 0.06 -0.04 7.59 7.46 1nj1A1 TRP 404 HZ2 -0.79 0.06 0.03 -0.04 7.44 6.70 1nj1A1 TRP 404 HZ3 -0.21 0.00 0.06 -0.04 7.13 6.95 1nj1A1 TRP 404 HH2 -0.70 0.07 0.10 -0.04 7.19 6.61 1nj1A1 GLU 405 H 0.15 0.64 -0.03 -0.55 8.60 8.81 1nj1A1 GLU 405 HA 0.08 -0.06 0.44 -0.75 4.29 4.00 1nj1A1 GLU 405 HB2 0.04 0.16 0.22 -0.04 2.09 2.47 1nj1A1 GLU 405 HB3 0.03 -0.08 0.05 -0.04 1.99 1.95 1nj1A1 GLU 405 HG2 0.06 -0.08 0.02 -0.04 2.34 2.30 1nj1A1 GLU 405 HG3 0.09 0.24 0.00 -0.04 2.34 2.62 1nj1A1 ARG 406 H 0.00 0.73 0.03 -0.55 8.46 8.67 1nj1A1 ARG 406 HA -0.03 -0.05 0.29 -0.75 4.34 3.80 1nj1A1 ARG 406 HB2 -0.08 0.17 0.12 -0.04 1.90 2.07 1nj1A1 ARG 406 HB3 -0.09 -0.04 0.01 -0.04 1.80 1.63 1nj1A1 ARG 406 HG2 -0.04 -0.10 0.04 -0.04 1.67 1.53 1nj1A1 ARG 406 HG3 -0.02 0.13 0.03 -0.04 1.67 1.77 1nj1A1 ARG 406 HD2 -0.09 -0.04 0.01 -0.04 3.22 3.06 1nj1A1 ARG 406 HD3 -0.05 -0.06 0.00 -0.04 3.22 3.07 1nj1A1 MET 407 H -0.09 0.40 -0.38 -0.55 8.47 7.85 1nj1A1 MET 407 HA -0.12 0.09 0.54 -0.75 4.52 4.27 1nj1A1 MET 407 HB2 -0.29 0.10 0.10 -0.04 2.15 2.01 1nj1A1 MET 407 HB3 -0.26 0.02 0.12 -0.04 2.03 1.87 1nj1A1 MET 407 HG2 -0.15 -0.04 -0.23 -0.04 2.63 2.18 1nj1A1 MET 407 HG3 -0.19 -0.04 -0.02 -0.04 2.56 2.27 1nj1A1 MET 407 HE3 -0.34 0.02 -0.08 -0.04 2.10 1.66 1nj1A1 GLU 408 H 0.02 0.69 0.13 -0.55 8.60 8.89 1nj1A1 GLU 408 HA 0.03 -0.03 0.45 -0.75 4.29 3.98 1nj1A1 GLU 408 HB2 0.08 0.10 0.18 -0.04 2.09 2.41 1nj1A1 GLU 408 HB3 0.07 -0.08 0.09 -0.04 1.99 2.02 1nj1A1 GLU 408 HG2 0.15 -0.08 0.07 -0.04 2.34 2.44 1nj1A1 GLU 408 HG3 0.23 0.23 0.17 -0.04 2.34 2.93 1nj1A1 SER 409 H 0.00 0.66 -0.22 -0.55 8.46 8.36 1nj1A1 SER 409 HA 0.01 -0.02 0.39 -0.75 4.49 4.12 1nj1A1 SER 409 HB2 -0.00 -0.11 0.11 -0.04 3.95 3.91 1nj1A1 SER 409 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 1nj1A1 GLU 410 H -0.02 0.45 -0.84 -0.55 8.60 7.65 1nj1A1 GLU 410 HA -0.01 0.18 0.90 -0.75 4.29 4.60 1nj1A1 GLU 410 HB2 -0.05 0.13 0.15 -0.04 2.09 2.27 1nj1A1 GLU 410 HB3 -0.04 -0.16 0.23 -0.04 1.99 1.97 1nj1A1 GLU 410 HG2 -0.05 0.24 -0.09 -0.04 2.34 2.40 1nj1A1 GLU 410 HG3 -0.07 -0.09 0.02 -0.04 2.34 2.16 1nj1A1 ILE 411 H 0.02 0.52 -0.06 -0.55 8.25 8.18 1nj1A1 ILE 411 HA 0.06 0.19 0.88 -0.75 4.18 4.55 1nj1A1 ILE 411 HB 0.07 0.07 0.23 -0.04 1.89 2.22 1nj1A1 ILE 411 HG12 0.03 -0.07 -0.09 -0.04 1.49 1.32 1nj1A1 ILE 411 HG13 -0.00 0.20 -0.09 -0.04 1.21 1.28 1nj1A1 ILE 411 HG23 0.19 -0.05 -0.20 -0.04 0.93 0.83 1nj1A1 ILE 411 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 1nj1A1 ARG 412 H 0.05 0.75 0.31 -0.55 8.46 9.01 1nj1A1 ARG 412 HA 0.03 0.12 1.00 -0.75 4.34 4.74 1nj1A1 ARG 412 HB2 0.02 0.02 0.05 -0.04 1.90 1.94 1nj1A1 ARG 412 HB3 0.02 -0.04 0.04 -0.04 1.80 1.77 1nj1A1 ARG 412 HG2 0.01 0.03 -0.25 -0.04 1.67 1.42 1nj1A1 ARG 412 HG3 0.01 0.10 -0.41 -0.04 1.67 1.33 1nj1A1 ARG 412 HD2 -0.00 0.05 -0.06 -0.04 3.22 3.16 1nj1A1 ARG 412 HD3 0.00 -0.11 -0.03 -0.04 3.22 3.04 1nj1A1 GLU 413 H 0.03 0.12 0.17 -0.55 8.60 8.37 1nj1A1 GLU 413 HA 0.04 0.18 0.64 -0.75 4.29 4.39 1nj1A1 GLU 413 HB2 0.02 -0.02 0.07 -0.04 2.09 2.12 1nj1A1 GLU 413 HB3 0.03 -0.03 -0.01 -0.04 1.99 1.93 1nj1A1 GLU 413 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.23 1nj1A1 GLU 413 HG3 0.02 0.05 0.01 -0.04 2.34 2.38 1nj1A1 ALA 414 H 0.07 0.44 0.27 -0.55 8.40 8.64 1nj1A1 ALA 414 HA 0.02 0.05 0.76 -0.75 4.34 4.42 1nj1A1 ALA 414 HB3 0.00 0.04 -0.10 -0.04 1.41 1.31 1nj1A1 GLU 415 H 0.02 0.08 0.19 -0.55 8.60 8.34 1nj1A1 GLU 415 HA 0.05 0.19 0.91 -0.75 4.29 4.69 1nj1A1 GLU 415 HB2 0.02 -0.02 0.10 -0.04 2.09 2.14 1nj1A1 GLU 415 HB3 0.03 0.02 0.09 -0.04 1.99 2.09 1nj1A1 GLU 415 HG2 0.03 0.04 -0.04 -0.04 2.34 2.33 1nj1A1 GLU 415 HG3 0.02 -0.02 -0.11 -0.04 2.34 2.19 1nj1A1 THR 416 H 0.00 0.01 0.18 -0.55 8.28 7.92 1nj1A1 THR 416 HA 0.00 0.38 1.05 -0.75 4.39 5.07 1nj1A1 THR 416 HB -0.01 -0.29 0.14 -0.04 4.32 4.12 1nj1A1 THR 416 HG23 -0.01 -0.01 0.11 -0.04 1.22 1.27 1nj1A1 LEU 417 H -0.02 0.36 0.21 -0.55 8.37 8.37 1nj1A1 LEU 417 HA -0.10 0.10 0.33 -0.75 4.35 3.92 1nj1A1 LEU 417 HB2 -0.04 0.13 0.10 -0.04 1.64 1.79 1nj1A1 LEU 417 HB3 -0.04 0.01 0.06 -0.04 1.64 1.63 1nj1A1 LEU 417 HG -0.08 0.03 -0.03 -0.04 1.64 1.53 1nj1A1 LEU 417 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.69 1nj1A1 LEU 417 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.78 1nj1A1 GLU 418 H -0.03 0.02 -0.28 -0.55 8.60 7.78 1nj1A1 GLU 418 HA -0.03 0.19 0.51 -0.75 4.29 4.21 1nj1A1 GLU 418 HB2 -0.02 0.00 -0.03 -0.04 2.09 2.00 1nj1A1 GLU 418 HB3 -0.02 0.08 0.04 -0.04 1.99 2.06 1nj1A1 GLU 418 HG2 -0.02 0.05 -0.01 -0.04 2.34 2.32 1nj1A1 GLU 418 HG3 -0.02 -0.10 0.07 -0.04 2.34 2.25 1nj1A1 GLU 419 H -0.02 0.02 -0.21 -0.55 8.60 7.84 1nj1A1 GLU 419 HA -0.02 0.10 0.44 -0.75 4.29 4.06 1nj1A1 GLU 419 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.17 1nj1A1 GLU 419 HB3 -0.01 -0.01 0.22 -0.04 1.99 2.15 1nj1A1 GLU 419 HG2 -0.01 0.12 -0.15 -0.04 2.34 2.26 1nj1A1 GLU 419 HG3 -0.01 0.04 0.09 -0.04 2.34 2.43 1nj1A1 ALA 420 H -0.05 0.27 -0.40 -0.55 8.40 7.67 1nj1A1 ALA 420 HA -0.05 0.10 0.35 -0.75 4.34 3.99 1nj1A1 ALA 420 HB3 -0.12 0.06 -0.01 -0.04 1.41 1.30 1nj1A1 SER 421 H -0.05 0.28 -0.17 -0.55 8.46 7.98 1nj1A1 SER 421 HA -0.05 0.08 0.36 -0.75 4.49 4.13 1nj1A1 SER 421 HB2 -0.03 0.06 0.14 -0.04 3.95 4.07 1nj1A1 SER 421 HB3 -0.03 0.01 0.05 -0.04 3.93 3.91 1nj1A1 ARG 422 H -0.03 0.29 -0.38 -0.55 8.46 7.79 1nj1A1 ARG 422 HA -0.02 0.04 0.39 -0.75 4.34 4.00 1nj1A1 ARG 422 HB2 -0.02 -0.01 0.10 -0.04 1.90 1.94 1nj1A1 ARG 422 HB3 -0.02 0.09 0.09 -0.04 1.80 1.92 1nj1A1 ARG 422 HG2 -0.01 0.02 -0.02 -0.04 1.67 1.61 1nj1A1 ARG 422 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.60 1nj1A1 ARG 422 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1nj1A1 ARG 422 HD3 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1nj1A1 ILE 423 H -0.02 0.45 -0.11 -0.55 8.25 8.02 1nj1A1 ILE 423 HA -0.01 -0.00 0.46 -0.75 4.18 3.87 1nj1A1 ILE 423 HB -0.02 0.04 0.12 -0.04 1.89 1.99 1nj1A1 ILE 423 HG12 -0.01 -0.08 0.03 -0.04 1.49 1.39 1nj1A1 ILE 423 HG13 -0.01 0.33 0.18 -0.04 1.21 1.67 1nj1A1 ILE 423 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.82 1nj1A1 ILE 423 HD13 -0.00 -0.05 -0.06 -0.04 0.88 0.72 1nj1A1 VAL 424 H -0.03 0.62 -0.01 -0.55 8.24 8.27 1nj1A1 VAL 424 HA -0.03 0.17 0.35 -0.75 4.13 3.87 1nj1A1 VAL 424 HB -0.04 -0.02 0.13 -0.04 2.12 2.16 1nj1A1 VAL 424 HG13 -0.04 0.01 -0.12 -0.04 0.97 0.79 1nj1A1 VAL 424 HG23 -0.04 0.08 -0.07 -0.04 0.95 0.88 1nj1A1 ASP 425 H -0.03 0.43 -0.04 -0.55 8.40 8.22 1nj1A1 ASP 425 HA -0.03 0.01 0.37 -0.75 4.63 4.22 1nj1A1 ASP 425 HB2 -0.02 0.15 0.14 -0.04 2.71 2.94 1nj1A1 ASP 425 HB3 -0.02 -0.08 0.04 -0.04 2.70 2.60 1nj1A1 GLU 426 H -0.02 0.29 -0.46 -0.55 8.60 7.87 1nj1A1 GLU 426 HA -0.02 0.10 0.88 -0.75 4.29 4.49 1nj1A1 GLU 426 HB2 -0.01 0.20 0.22 -0.04 2.09 2.45 1nj1A1 GLU 426 HB3 -0.01 -0.08 -0.00 -0.04 1.99 1.85 1nj1A1 GLU 426 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 1nj1A1 GLU 426 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.25 1nj1A1 LYS 427 H -0.02 0.74 0.25 -0.55 8.42 8.83 1nj1A1 LYS 427 HA -0.02 0.13 0.98 -0.75 4.32 4.65 1nj1A1 LYS 427 HB2 -0.01 0.10 0.10 -0.04 1.87 2.01 1nj1A1 LYS 427 HB3 -0.02 -0.02 0.11 -0.04 1.79 1.82 1nj1A1 LYS 427 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.36 1nj1A1 LYS 427 HG3 -0.01 -0.10 -0.14 -0.04 1.46 1.17 1nj1A1 LYS 427 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1nj1A1 LYS 427 HD3 -0.01 0.04 0.01 -0.04 1.68 1.67 1nj1A1 LYS 427 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1nj1A1 LYS 427 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.88 1nj1A1 ARG 428 H -0.03 0.46 0.16 -0.55 8.46 8.50 1nj1A1 ARG 428 HA -0.04 0.02 0.44 -0.75 4.34 4.01 1nj1A1 ARG 428 HB2 -0.04 0.20 0.14 -0.04 1.90 2.15 1nj1A1 ARG 428 HB3 -0.05 -0.12 0.33 -0.04 1.80 1.92 1nj1A1 ARG 428 HG2 -0.04 -0.04 0.00 -0.04 1.67 1.55 1nj1A1 ARG 428 HG3 -0.03 0.01 -0.34 -0.04 1.67 1.26 1nj1A1 ARG 428 HD2 -0.04 -0.02 -0.17 -0.04 3.22 2.95 1nj1A1 ARG 428 HD3 -0.05 0.22 -0.02 -0.04 3.22 3.33 1nj1A1 GLY 429 H -0.05 0.10 0.37 -0.55 8.43 8.30 1nj1A1 GLY 429 HA2 -0.05 -0.08 0.42 -0.51 4.01 3.80 1nj1A1 GLY 429 HA3 -0.03 0.23 0.57 -0.51 4.01 4.28 1nj1A1 ILE 430 H -0.00 0.48 0.30 -0.55 8.25 8.47 1nj1A1 ILE 430 HA 0.04 0.19 0.93 -0.75 4.18 4.59 1nj1A1 ILE 430 HB 0.06 -0.02 0.04 -0.04 1.89 1.93 1nj1A1 ILE 430 HG12 -0.03 0.04 -0.11 -0.04 1.49 1.35 1nj1A1 ILE 430 HG13 -0.04 -0.05 -0.15 -0.04 1.21 0.94 1nj1A1 ILE 430 HG23 0.17 -0.02 -0.12 -0.04 0.93 0.92 1nj1A1 ILE 430 HD13 -0.01 0.00 -0.24 -0.04 0.88 0.59 1nj1A1 ILE 431 H 0.11 0.47 0.35 -0.55 8.25 8.63 1nj1A1 ILE 431 HA 0.07 0.34 1.16 -0.75 4.18 5.01 1nj1A1 ILE 431 HB 0.04 -0.09 0.07 -0.04 1.89 1.86 1nj1A1 ILE 431 HG12 0.02 0.13 -0.12 -0.04 1.49 1.48 1nj1A1 ILE 431 HG13 0.01 0.10 -0.37 -0.04 1.21 0.91 1nj1A1 ILE 431 HG23 0.04 -0.03 -0.22 -0.04 0.93 0.68 1nj1A1 ILE 431 HD13 -0.03 -0.07 -0.06 -0.04 0.88 0.69 1nj1A1 SER 432 H 0.07 0.64 0.15 -0.55 8.46 8.76 1nj1A1 SER 432 HA -0.30 0.24 0.77 -0.75 4.49 4.44 1nj1A1 SER 432 HB2 -0.03 0.02 -0.10 -0.04 3.95 3.80 1nj1A1 SER 432 HB3 -0.00 -0.05 -0.16 -0.04 3.93 3.68 1nj1A1 PHE 433 H -0.40 0.51 0.35 -0.55 8.34 8.25 1nj1A1 PHE 433 HA -0.04 0.05 0.55 -0.75 4.62 4.42 1nj1A1 PHE 433 HB2 0.00 -0.01 0.13 -0.04 3.15 3.23 1nj1A1 PHE 433 HB3 -0.04 0.20 -0.26 -0.04 3.06 2.91 1nj1A1 PHE 433 HD2 0.00 0.20 -0.38 -0.04 7.28 7.07 1nj1A1 PHE 433 HE2 -0.11 -0.09 -0.38 -0.04 7.38 6.75 1nj1A1 PHE 433 HZ -0.45 -0.04 -0.21 -0.04 7.32 6.57 1nj1A1 MET 434 H 0.17 0.19 0.24 -0.55 8.47 8.52 1nj1A1 MET 434 HA -0.01 0.31 0.79 -0.75 4.52 4.85 1nj1A1 MET 434 HB2 0.10 0.07 0.11 -0.04 2.15 2.38 1nj1A1 MET 434 HB3 0.06 0.01 -0.14 -0.04 2.03 1.92 1nj1A1 MET 434 HG2 0.03 -0.06 0.03 -0.04 2.63 2.60 1nj1A1 MET 434 HG3 0.02 -0.01 -0.01 -0.04 2.56 2.52 1nj1A1 MET 434 HE3 -0.01 0.05 -0.35 -0.04 2.10 1.75 1nj1A1 TRP 435 H 0.18 0.82 0.23 -0.55 7.97 8.65 1nj1A1 TRP 435 HA 0.19 -0.07 0.83 -0.75 4.62 4.82 1nj1A1 TRP 435 HB2 0.32 0.12 -0.27 -0.04 3.23 3.36 1nj1A1 TRP 435 HB3 -0.08 0.12 -0.11 -0.04 3.23 3.12 1nj1A1 TRP 435 HD1 0.22 -0.05 0.06 -0.04 7.22 7.41 1nj1A1 TRP 435 HE1 0.18 -0.01 -0.08 -0.04 10.20 10.25 1nj1A1 TRP 435 HE3 -0.06 0.09 -0.20 -0.04 7.59 7.38 1nj1A1 TRP 435 HZ2 0.40 0.18 -0.17 -0.04 7.44 7.81 1nj1A1 TRP 435 HZ3 -0.16 0.09 -0.14 -0.04 7.13 6.88 1nj1A1 TRP 435 HH2 0.15 0.04 -0.15 -0.04 7.19 7.19 1nj1A1 CYS 436 H 0.10 0.03 0.12 -0.55 8.50 8.20 1nj1A1 CYS 436 HA -0.13 0.29 0.53 -0.75 4.58 4.51 1nj1A1 CYS 436 HB2 -0.08 0.17 0.06 -0.04 2.97 3.08 1nj1A1 CYS 436 HB3 0.01 -0.08 -0.00 -0.04 2.97 2.85 1nj1A1 GLY 437 H -3.09 -0.03 -0.21 -0.55 8.43 4.55 1nj1A1 GLY 437 HA2 -3.61 0.04 0.18 -0.51 4.01 0.11 1nj1A1 GLY 437 HA3 -0.87 0.22 0.53 -0.51 4.01 3.37 1nj1A1 GLU 438 H -0.28 -0.05 -0.04 -0.55 8.60 7.69 1nj1A1 GLU 438 HA 0.05 0.30 0.87 -0.75 4.29 4.75 1nj1A1 GLU 438 HB2 0.10 -0.14 0.04 -0.04 2.09 2.06 1nj1A1 GLU 438 HB3 0.07 -0.02 0.02 -0.04 1.99 2.01 1nj1A1 GLU 438 HG2 -0.08 0.03 -0.27 -0.04 2.34 1.98 1nj1A1 GLU 438 HG3 0.01 0.02 -0.04 -0.04 2.34 2.29 1nj1A1 GLU 439 H 0.15 0.25 0.15 -0.55 8.60 8.60 1nj1A1 GLU 439 HA -0.24 0.12 0.36 -0.75 4.29 3.77 1nj1A1 GLU 439 HB2 -0.01 -0.02 0.22 -0.04 2.09 2.23 1nj1A1 GLU 439 HB3 -0.23 0.08 0.04 -0.04 1.99 1.83 1nj1A1 GLU 439 HG2 0.07 -0.01 0.04 -0.04 2.34 2.40 1nj1A1 GLU 439 HG3 0.15 0.05 0.07 -0.04 2.34 2.57 1nj1A1 GLU 440 H -0.02 0.16 0.00 -0.55 8.60 8.20 1nj1A1 GLU 440 HA -0.09 0.10 0.33 -0.75 4.29 3.88 1nj1A1 GLU 440 HB2 0.02 -0.02 0.02 -0.04 2.09 2.06 1nj1A1 GLU 440 HB3 -0.01 0.09 0.04 -0.04 1.99 2.06 1nj1A1 GLU 440 HG2 -0.02 0.09 0.04 -0.04 2.34 2.41 1nj1A1 GLU 440 HG3 -0.05 0.03 0.07 -0.04 2.34 2.34 1nj1A1 CYS 441 H 0.15 0.03 -0.45 -0.55 8.50 7.68 1nj1A1 CYS 441 HA 0.12 0.13 0.43 -0.75 4.58 4.51 1nj1A1 CYS 441 HB2 0.19 0.02 0.06 -0.04 2.97 3.20 1nj1A1 CYS 441 HB3 0.47 -0.03 0.08 -0.04 2.97 3.46 1nj1A1 GLY 442 H 0.46 0.66 -0.01 -0.55 8.43 8.98 1nj1A1 GLY 442 HA2 -0.10 -0.00 0.42 -0.51 4.01 3.82 1nj1A1 GLY 442 HA3 0.32 0.08 0.31 -0.51 4.01 4.22 1nj1A1 MET 443 H -0.13 0.74 0.03 -0.55 8.47 8.55 1nj1A1 MET 443 HA -0.10 0.05 0.37 -0.75 4.52 4.09 1nj1A1 MET 443 HB2 -0.14 0.03 0.07 -0.04 2.15 2.07 1nj1A1 MET 443 HB3 -0.15 0.02 -0.01 -0.04 2.03 1.85 1nj1A1 MET 443 HG2 -0.64 0.10 -0.03 -0.04 2.63 2.01 1nj1A1 MET 443 HG3 -0.38 -0.05 -0.11 -0.04 2.56 1.97 1nj1A1 MET 443 HE3 -0.28 0.01 -0.03 -0.04 2.10 1.76 1nj1A1 ASP 444 H -0.02 0.48 -0.28 -0.55 8.40 8.02 1nj1A1 ASP 444 HA -0.03 0.01 0.39 -0.75 4.63 4.25 1nj1A1 ASP 444 HB2 -0.00 0.13 0.17 -0.04 2.71 2.97 1nj1A1 ASP 444 HB3 0.02 0.06 0.14 -0.04 2.70 2.88 1nj1A1 VAL 445 H -0.02 0.48 -0.19 -0.55 8.24 7.95 1nj1A1 VAL 445 HA -0.09 -0.02 0.36 -0.75 4.13 3.63 1nj1A1 VAL 445 HB -0.17 0.15 0.16 -0.04 2.12 2.22 1nj1A1 VAL 445 HG13 -0.33 -0.01 -0.20 -0.04 0.97 0.39 1nj1A1 VAL 445 HG23 -0.08 0.10 0.04 -0.04 0.95 0.96 1nj1A1 GLU 446 H -0.06 0.54 -0.13 -0.55 8.60 8.40 1nj1A1 GLU 446 HA -0.06 -0.01 0.31 -0.75 4.29 3.79 1nj1A1 GLU 446 HB2 -0.01 0.07 0.21 -0.04 2.09 2.32 1nj1A1 GLU 446 HB3 0.00 0.11 0.11 -0.04 1.99 2.17 1nj1A1 GLU 446 HG2 -0.00 -0.07 -0.01 -0.04 2.34 2.22 1nj1A1 GLU 446 HG3 0.00 0.12 0.04 -0.04 2.34 2.46 1nj1A1 GLU 447 H -0.04 0.63 -0.01 -0.55 8.60 8.63 1nj1A1 GLU 447 HA -0.03 0.03 0.44 -0.75 4.29 3.97 1nj1A1 GLU 447 HB2 -0.03 -0.04 0.10 -0.04 2.09 2.08 1nj1A1 GLU 447 HB3 -0.03 0.04 0.18 -0.04 1.99 2.13 1nj1A1 GLU 447 HG2 -0.02 0.04 -0.31 -0.04 2.34 2.01 1nj1A1 GLU 447 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.27 1nj1A1 LYS 448 H -0.04 0.64 -0.08 -0.55 8.42 8.39 1nj1A1 LYS 448 HA -0.03 0.02 0.44 -0.75 4.32 3.99 1nj1A1 LYS 448 HB2 -0.05 0.06 0.12 -0.04 1.87 1.96 1nj1A1 LYS 448 HB3 -0.04 -0.06 0.00 -0.04 1.79 1.65 1nj1A1 LYS 448 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.38 1nj1A1 LYS 448 HG3 -0.03 0.11 0.09 -0.04 1.46 1.59 1nj1A1 LYS 448 HD2 -0.03 -0.03 -0.08 -0.04 1.69 1.51 1nj1A1 LYS 448 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.56 1nj1A1 LYS 448 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1nj1A1 LYS 448 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1nj1A1 VAL 449 H -0.06 0.54 -0.14 -0.55 8.24 8.03 1nj1A1 VAL 449 HA -0.05 0.12 0.75 -0.75 4.13 4.19 1nj1A1 VAL 449 HB -0.09 -0.01 -0.11 -0.04 2.12 1.87 1nj1A1 VAL 449 HG13 -0.08 -0.02 -0.08 -0.04 0.97 0.75 1nj1A1 VAL 449 HG23 -0.12 0.03 -0.03 -0.04 0.95 0.80 1nj1A1 ARG 450 H -0.04 0.28 -0.34 -0.55 8.46 7.80 1nj1A1 ARG 450 HA -0.03 -0.01 0.36 -0.75 4.34 3.91 1nj1A1 ARG 450 HB2 -0.03 0.01 -0.17 -0.04 1.90 1.67 1nj1A1 ARG 450 HB3 -0.03 0.09 0.20 -0.04 1.80 2.03 1nj1A1 ARG 450 HG2 -0.02 -0.03 0.05 -0.04 1.67 1.63 1nj1A1 ARG 450 HG3 -0.02 -0.04 0.04 -0.04 1.67 1.60 1nj1A1 ARG 450 HD2 -0.03 -0.00 0.08 -0.04 3.22 3.23 1nj1A1 ARG 450 HD3 -0.02 -0.07 0.03 -0.04 3.22 3.12 1nj1A1 VAL 451 H -0.03 0.39 0.13 -0.55 8.24 8.18 1nj1A1 VAL 451 HA -0.03 0.13 0.59 -0.75 4.13 4.08 1nj1A1 VAL 451 HB -0.05 0.19 -0.59 -0.04 2.12 1.63 1nj1A1 VAL 451 HG13 -0.07 -0.03 -0.37 -0.04 0.97 0.46 1nj1A1 VAL 451 HG23 -0.03 0.03 -0.17 -0.04 0.95 0.73 1nj1A1 ASP 452 H -0.01 0.63 0.29 -0.55 8.40 8.76 1nj1A1 ASP 452 HA 0.03 0.14 1.01 -0.75 4.63 5.05 1nj1A1 ASP 452 HB2 0.02 0.00 -0.07 -0.04 2.71 2.63 1nj1A1 ASP 452 HB3 0.02 0.02 0.03 -0.04 2.70 2.73 1nj1A1 ILE 453 H 0.04 0.14 0.08 -0.55 8.25 7.96 1nj1A1 ILE 453 HA 0.03 0.18 0.76 -0.75 4.18 4.39 1nj1A1 ILE 453 HB -0.02 -0.05 0.13 -0.04 1.89 1.91 1nj1A1 ILE 453 HG12 -0.07 0.07 -0.10 -0.04 1.49 1.35 1nj1A1 ILE 453 HG13 -0.08 -0.01 -0.07 -0.04 1.21 1.01 1nj1A1 ILE 453 HG23 -0.26 0.01 -0.18 -0.04 0.93 0.45 1nj1A1 ILE 453 HD13 -0.56 -0.03 -0.03 -0.04 0.88 0.22 1nj1A1 LEU 454 H 0.06 0.34 0.18 -0.55 8.37 8.40 1nj1A1 LEU 454 HA 0.01 0.03 0.28 -0.75 4.35 3.92 1nj1A1 LEU 454 HB2 0.06 -0.03 -0.07 -0.04 1.64 1.57 1nj1A1 LEU 454 HB3 0.00 -0.01 -0.15 -0.04 1.64 1.43 1nj1A1 LEU 454 HG 0.06 0.01 -0.19 -0.04 1.64 1.49 1nj1A1 LEU 454 HD13 0.01 0.00 -0.25 -0.04 0.93 0.66 1nj1A1 LEU 454 HD23 0.02 -0.01 -0.23 -0.04 0.89 0.63 1nj1A1 GLY 455 H 0.06 0.26 0.06 -0.55 8.43 8.26 1nj1A1 GLY 455 HA2 -0.03 0.06 0.20 -0.51 4.01 3.72 1nj1A1 GLY 455 HA3 0.01 0.03 0.14 -0.51 4.01 3.68 1nj1A1 ILE 456 H 0.03 0.47 0.25 -0.55 8.25 8.45 1nj1A1 ILE 456 HA 0.14 0.36 1.19 -0.75 4.18 5.11 1nj1A1 ILE 456 HB 0.13 -0.07 -0.01 -0.04 1.89 1.90 1nj1A1 ILE 456 HG12 -0.34 -0.02 -0.04 -0.04 1.49 1.05 1nj1A1 ILE 456 HG13 -0.04 0.14 0.14 -0.04 1.21 1.41 1nj1A1 ILE 456 HG23 0.16 -0.01 -0.22 -0.04 0.93 0.81 1nj1A1 ILE 456 HD13 0.12 -0.00 -0.35 -0.04 0.88 0.61 1nj1A1 GLN 457 H 0.16 0.40 0.21 -0.55 8.47 8.70 1nj1A1 GLN 457 HA 0.09 0.05 0.73 -0.75 4.36 4.47 1nj1A1 GLN 457 HB2 0.22 0.03 0.10 -0.04 2.15 2.46 1nj1A1 GLN 457 HB3 0.11 0.04 0.04 -0.04 2.02 2.17 1nj1A1 GLN 457 HG2 0.06 -0.00 0.15 -0.04 2.40 2.57 1nj1A1 GLN 457 HG3 0.14 0.00 -0.24 -0.04 2.39 2.25 1nj1A1 GLN 457 HE21 -0.13 -0.09 -0.02 -0.04 6.97 6.68 1nj1A1 GLN 457 HE22 -0.15 0.16 -0.07 -0.04 7.69 7.59 1nj1A1 GLU 458 H 0.09 0.10 0.12 -0.55 8.60 8.36 1nj1A1 GLU 458 HA 0.06 0.09 0.56 -0.75 4.29 4.25 1nj1A1 GLU 458 HB2 0.03 -0.03 0.15 -0.04 2.09 2.19 1nj1A1 GLU 458 HB3 -0.02 0.06 0.04 -0.04 1.99 2.03 1nj1A1 GLU 458 HG2 0.04 0.06 0.01 -0.04 2.34 2.41 1nj1A1 GLU 458 HG3 0.20 -0.07 0.03 -0.04 2.34 2.46 1nj1A1 GLU 459 H -0.06 0.52 0.37 -0.55 8.60 8.89 1nj1A1 GLU 459 HA -0.02 0.02 0.43 -0.75 4.29 3.97 1nj1A1 GLU 459 HB2 -0.01 -0.16 0.22 -0.04 2.09 2.10 1nj1A1 GLU 459 HB3 0.01 0.14 -0.13 -0.04 1.99 1.97 1nj1A1 GLU 459 HG2 -0.00 -0.04 -0.08 -0.04 2.34 2.18 1nj1A1 GLU 459 HG3 -0.03 0.39 -0.22 -0.04 2.34 2.44 1nj1A1 GLY 460 H -0.02 0.07 0.15 -0.55 8.43 8.08 1nj1A1 GLY 460 HA2 -0.04 -0.03 0.43 -0.51 4.01 3.86 1nj1A1 GLY 460 HA3 -0.03 0.01 0.36 -0.51 4.01 3.85 1nj1A1 SER 461 H -0.05 -0.03 0.17 -0.55 8.46 8.00 1nj1A1 SER 461 HA -0.07 0.38 0.51 -0.75 4.49 4.54 1nj1A1 SER 461 HB2 -0.04 -0.06 0.11 -0.04 3.95 3.92 1nj1A1 SER 461 HB3 -0.04 -0.11 0.16 -0.04 3.93 3.89 1nj1A1 GLY 462 H -0.03 0.21 0.24 -0.55 8.43 8.30 1nj1A1 GLY 462 HA2 -0.00 0.03 0.30 -0.51 4.01 3.83 1nj1A1 GLY 462 HA3 0.01 0.12 0.47 -0.51 4.01 4.09 1nj1A1 THR 463 H 0.03 0.25 0.13 -0.55 8.28 8.14 1nj1A1 THR 463 HA 0.03 0.36 0.98 -0.75 4.39 5.00 1nj1A1 THR 463 HB 0.04 0.05 -0.05 -0.04 4.32 4.32 1nj1A1 THR 463 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.02 1nj1A1 CYS 464 H 0.07 0.66 -0.14 -0.55 8.50 8.54 1nj1A1 CYS 464 HA 0.23 0.17 0.18 -0.75 4.58 4.40 1nj1A1 CYS 464 HB2 0.14 0.01 0.00 -0.04 2.97 3.09 1nj1A1 CYS 464 HB3 0.12 -0.05 0.05 -0.04 2.97 3.05 1nj1A1 ILE 465 H 0.29 0.62 0.34 -0.55 8.25 8.95 1nj1A1 ILE 465 HA 0.09 0.21 0.39 -0.75 4.18 4.11 1nj1A1 ILE 465 HB 0.24 0.12 0.19 -0.04 1.89 2.40 1nj1A1 ILE 465 HG12 -0.02 -0.20 -0.33 -0.04 1.49 0.90 1nj1A1 ILE 465 HG13 0.04 0.30 -0.38 -0.04 1.21 1.14 1nj1A1 ILE 465 HG23 -0.08 -0.04 -0.21 -0.04 0.93 0.56 1nj1A1 ILE 465 HD13 -0.07 0.06 -0.41 -0.04 0.88 0.42 1nj1A1 ASN 466 H 0.18 -0.17 -0.58 -0.55 8.53 7.41 1nj1A1 ASN 466 HA 0.03 0.23 0.92 -0.75 4.76 5.18 1nj1A1 ASN 466 HB2 0.05 0.02 -0.02 -0.04 2.88 2.90 1nj1A1 ASN 466 HB3 0.15 -0.18 0.09 -0.04 2.79 2.81 1nj1A1 ASN 466 HD21 0.03 0.03 -0.07 -0.04 7.03 6.99 1nj1A1 ASN 466 HD22 0.09 -0.11 -0.02 -0.04 7.74 7.67 1nj1A1 CYS 467 H 0.14 -0.08 0.06 -0.55 8.50 8.07 1nj1A1 CYS 467 HA 0.05 0.31 0.84 -0.75 4.58 5.02 1nj1A1 CYS 467 HB2 0.05 0.08 0.18 -0.04 2.97 3.24 1nj1A1 CYS 467 HB3 0.09 -0.00 0.06 -0.04 2.97 3.07 1nj1A1 GLY 468 H 0.08 0.57 -0.16 -0.55 8.43 8.37 1nj1A1 GLY 468 HA2 0.05 0.10 0.22 -0.51 4.01 3.88 1nj1A1 GLY 468 HA3 0.04 0.07 0.28 -0.51 4.01 3.89 1nj1A1 ARG 469 H 0.05 -0.06 -0.75 -0.55 8.46 7.14 1nj1A1 ARG 469 HA 0.01 0.14 0.44 -0.75 4.34 4.18 1nj1A1 ARG 469 HB2 0.02 -0.14 0.01 -0.04 1.90 1.76 1nj1A1 ARG 469 HB3 0.00 -0.00 0.15 -0.04 1.80 1.91 1nj1A1 ARG 469 HG2 0.01 0.04 0.07 -0.04 1.67 1.75 1nj1A1 ARG 469 HG3 0.02 0.15 0.05 -0.04 1.67 1.85 1nj1A1 ARG 469 HD2 0.01 0.02 0.04 -0.04 3.22 3.25 1nj1A1 ARG 469 HD3 0.02 0.03 0.04 -0.04 3.22 3.26 1nj1A1 GLU 470 H -0.01 0.10 0.17 -0.55 8.60 8.31 1nj1A1 GLU 470 HA -0.01 0.26 0.58 -0.75 4.29 4.37 1nj1A1 GLU 470 HB2 -0.02 0.01 0.16 -0.04 2.09 2.19 1nj1A1 GLU 470 HB3 -0.04 -0.04 0.17 -0.04 1.99 2.04 1nj1A1 GLU 470 HG2 -0.07 -0.01 -0.35 -0.04 2.34 1.87 1nj1A1 GLU 470 HG3 -0.04 0.04 0.04 -0.04 2.34 2.33 1nj1A1 ALA 471 H -0.02 0.88 0.13 -0.55 8.40 8.85 1nj1A1 ALA 471 HA -0.04 0.16 0.57 -0.75 4.34 4.27 1nj1A1 ALA 471 HB3 0.06 -0.05 -0.57 -0.04 1.41 0.80 1nj1A1 PRO 472 HA -0.24 0.10 0.47 -0.51 4.44 4.25 1nj1A1 PRO 472 HB2 -1.31 0.01 -0.01 -0.04 2.28 0.93 1nj1A1 PRO 472 HB3 -0.45 -0.00 0.08 -0.04 2.02 1.61 1nj1A1 PRO 472 HG2 -0.26 0.06 0.08 -0.04 2.03 1.87 1nj1A1 PRO 472 HG3 -0.20 -0.03 -0.05 -0.04 2.03 1.71 1nj1A1 PRO 472 HD2 -0.18 0.17 0.27 -0.04 3.68 3.90 1nj1A1 PRO 472 HD3 -0.12 0.47 0.25 -0.04 3.65 4.20 1nj1A1 TYR 473 H -0.06 0.29 -0.10 -0.55 8.29 7.88 1nj1A1 TYR 473 HA -0.03 0.27 1.12 -0.75 4.56 5.16 1nj1A1 TYR 473 HB2 0.03 -0.06 -0.14 -0.04 3.06 2.85 1nj1A1 TYR 473 HB3 0.03 -0.04 -0.13 -0.04 2.98 2.80 1nj1A1 TYR 473 HD2 -0.19 0.03 -0.21 -0.04 7.15 6.74 1nj1A1 TYR 473 HE2 -0.16 0.06 -0.01 -0.04 6.85 6.69 1nj1A1 ARG 474 H 0.09 0.56 0.22 -0.55 8.46 8.78 1nj1A1 ARG 474 HA -0.13 0.10 0.69 -0.75 4.34 4.25 1nj1A1 ARG 474 HB2 -0.03 -0.00 0.05 -0.04 1.90 1.87 1nj1A1 ARG 474 HB3 0.02 0.19 0.26 -0.04 1.80 2.24 1nj1A1 ARG 474 HG2 -0.01 -0.01 -0.06 -0.04 1.67 1.55 1nj1A1 ARG 474 HG3 -0.46 0.06 -0.19 -0.04 1.67 1.04 1nj1A1 ARG 474 HD2 -0.05 -0.00 -0.04 -0.04 3.22 3.08 1nj1A1 ARG 474 HD3 -0.12 -0.00 -0.07 -0.04 3.22 2.99 1nj1A1 ALA 475 H -0.59 0.88 0.39 -0.55 8.40 8.53 1nj1A1 ALA 475 HA -0.10 0.29 1.14 -0.75 4.34 4.92 1nj1A1 ALA 475 HB3 -0.59 -0.04 -0.09 -0.04 1.41 0.65 1nj1A1 TYR 476 H 0.10 0.36 0.31 -0.55 8.29 8.51 1nj1A1 TYR 476 HA 0.10 0.48 1.00 -0.75 4.56 5.39 1nj1A1 TYR 476 HB2 -0.00 -0.11 -0.04 -0.04 3.06 2.87 1nj1A1 TYR 476 HB3 0.02 0.05 -0.02 -0.04 2.98 2.99 1nj1A1 TYR 476 HD2 -0.01 0.03 -0.23 -0.04 7.15 6.90 1nj1A1 TYR 476 HE2 -0.00 0.03 -0.20 -0.04 6.85 6.64 1nj1A1 LEU 477 H 0.23 0.49 0.36 -0.55 8.37 8.90 1nj1A1 LEU 477 HA 0.09 0.10 0.91 -0.75 4.35 4.70 1nj1A1 LEU 477 HB2 -0.00 0.00 -0.12 -0.04 1.64 1.48 1nj1A1 LEU 477 HB3 0.13 -0.07 -0.25 -0.04 1.64 1.41 1nj1A1 LEU 477 HG 0.07 0.12 -0.07 -0.04 1.64 1.72 1nj1A1 LEU 477 HD13 -0.04 0.01 -0.34 -0.04 0.93 0.52 1nj1A1 LEU 477 HD23 -0.42 -0.03 -0.24 -0.04 0.89 0.16 1nj1A1 ALA 478 H 0.02 0.49 0.36 -0.55 8.40 8.72 1nj1A1 ALA 478 HA -0.01 0.17 0.42 -0.75 4.34 4.18 1nj1A1 ALA 478 HB3 0.00 0.05 0.01 -0.04 1.41 1.44 1nj1A1 ARG 479 H -0.04 0.35 0.23 -0.55 8.46 8.45 1nj1A1 ARG 479 HA -0.04 0.06 0.77 -0.75 4.34 4.37 1nj1A1 ARG 479 HB2 -0.08 0.05 0.19 -0.04 1.90 2.02 1nj1A1 ARG 479 HB3 -0.09 0.02 0.07 -0.04 1.80 1.76 1nj1A1 ARG 479 HG2 -0.04 -0.06 0.03 -0.04 1.67 1.56 1nj1A1 ARG 479 HG3 -0.05 0.05 0.04 -0.04 1.67 1.67 1nj1A1 ARG 479 HD2 -0.05 -0.06 0.07 -0.04 3.22 3.13 1nj1A1 ARG 479 HD3 -0.04 -0.07 0.14 -0.04 3.22 3.20 1nj1A1 THR 480 H -0.04 0.15 0.16 -0.55 8.28 8.00 1nj1A1 THR 480 HA -0.05 0.14 1.22 -0.75 4.39 4.95 1nj1A1 THR 480 HB 0.05 0.04 0.03 -0.04 4.32 4.39 1nj1A1 THR 480 HG23 0.01 0.01 -0.26 -0.04 1.22 0.94 1nj1A1 TYR 481 H 0.14 0.51 0.20 -0.55 8.29 8.60 1nj1A1 TYR 481 HA 0.02 0.16 0.47 -0.75 4.56 4.45 1nj1A1 TYR 481 HB2 0.00 0.09 0.18 -0.04 3.06 3.29 1nj1A1 TYR 481 HB3 0.03 0.00 0.05 -0.04 2.98 3.02 1nj1A1 TYR 481 HD2 0.00 0.06 -0.19 -0.04 7.15 6.98 1nj1A1 TYR 481 HE2 0.00 -0.03 -0.11 -0.04 6.85 6.67