============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 44 0.840 10.499 -15.767 16.717 -99.200 -91.000 HIS 50 0.900 0.956 -4.488 1.942 -99.200 -91.000 PHE 51 1.000 7.934 -1.631 -0.228 -99.200 -91.000 PHE 58 1.000 1.835 -9.321 14.656 -99.200 -91.000 PHE 75 1.000 11.739 1.919 4.666 -99.200 -91.000 PHE 87 1.000 21.336 -14.535 19.110 -99.200 -91.000 HIS 90 0.900 14.740 -5.583 14.976 -99.200 -91.000 PHE 95 1.000 14.650 6.922 7.717 -99.200 -91.000 TYR 106 0.840 17.640 0.183 15.325 -99.200 -91.000 PHE 110 1.000 14.551 -7.123 20.131 -99.200 -91.000 PHE 129 1.000 19.349 -4.151 -1.396 -99.200 -91.000 TYR 134 0.840 14.826 -9.887 -1.422 -99.200 -91.000 TRP 136 1.040 18.247 -17.466 4.125 -99.200 -91.000 TRP6 136 1.020 19.523 -18.059 6.059 -99.200 -91.000 PHE 149 1.000 25.198 -4.565 7.767 -99.200 -91.000 TYR 150 0.840 24.111 -7.275 -0.738 -99.200 -91.000 PHE 152 1.000 21.931 -2.480 -5.171 -99.200 -91.000 PHE 168 1.000 30.286 -1.996 11.107 -99.200 -91.000 TYR 178 0.840 23.542 -8.857 -6.214 -99.200 -91.000 HIS 179 0.900 19.466 -13.518 -1.860 -99.200 -91.000 PHE 181 1.000 22.202 -18.122 0.721 -99.200 -91.000 PHE 188 1.000 29.946 -13.759 3.682 -99.200 -91.000 PHE 189 1.000 29.991 -21.387 0.072 -99.200 -91.000 HIS 191 0.900 22.506 -16.257 -7.587 -99.200 -91.000 PHE 202 1.000 34.291 -12.719 8.055 -99.200 -91.000 HIS 212 0.900 33.042 -15.460 -8.285 -99.200 -91.000 PHE 216 1.000 23.685 -21.972 -8.839 -99.200 -91.000 HIS 217 0.900 21.566 -18.870 -12.346 -99.200 -91.000 PHE 222 1.000 15.276 -14.502 -15.789 -99.200 -91.000 HIS 226 0.900 11.609 -13.673 -0.483 -99.200 -91.000 TYR 229 0.840 22.427 -21.940 4.495 -99.200 -91.000 TRP 238 1.040 17.976 -19.287 -5.152 -99.200 -91.000 TRP6 238 1.020 19.908 -18.221 -4.321 -99.200 -91.000 TYR 241 0.840 11.235 -15.341 -11.975 -99.200 -91.000 HIS 246 0.900 19.447 -24.369 -10.371 -99.200 -91.000 PHE 257 1.000 27.102 -25.762 -7.659 -99.200 -91.000 TRP 273 1.040 -0.655 -26.565 -12.437 -99.200 -91.000 TRP6 273 1.020 -1.388 -26.446 -10.166 -99.200 -91.000 TRP 278 1.040 8.125 -11.798 0.677 -99.200 -91.000 TRP6 278 1.020 8.531 -10.191 -1.008 -99.200 -91.000 TYR 283 0.840 16.184 -29.287 3.339 -99.200 -91.000 HIS 284 0.900 11.309 -31.586 8.958 -99.200 -91.000 TYR 291 0.840 7.613 -29.394 3.467 -99.200 -91.000 TRP 300 1.040 6.575 -11.884 -17.548 -99.200 -91.000 TRP6 300 1.020 8.818 -12.151 -16.871 -99.200 -91.000 HIS 302 0.900 7.796 -12.680 -10.968 -99.200 -91.000 PHE 308 1.000 -3.922 -25.969 -5.951 -99.200 -91.000 PHE 323 1.000 0.074 -31.595 1.927 -99.200 -91.000 HIS 327 0.900 -7.831 -19.906 4.209 -99.200 -91.000 TYR 343 0.840 4.670 -22.816 11.563 -99.200 -91.000 TYR 353 0.840 -5.319 -18.799 6.669 -99.200 -91.000 HIS 355 0.900 -2.805 -25.618 6.118 -99.200 -91.000 HIS 371 0.900 -1.264 -1.975 9.320 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j57H1 GLU 5 HA -0.01 -0.07 0.12 -0.75 4.29 3.58 2j57H1 GLU 5 HB2 -0.02 0.04 -0.01 -0.04 2.09 2.06 2j57H1 GLU 5 HB3 -0.01 -0.08 0.09 -0.04 1.99 1.95 2j57H1 GLU 5 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 2j57H1 GLU 5 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 2j57H1 ALA 6 H -0.01 0.04 0.05 -0.55 8.40 7.93 2j57H1 ALA 6 HA -0.01 -0.05 0.38 -0.75 4.34 3.91 2j57H1 ALA 6 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 2j57H1 GLU 7 H -0.01 0.07 0.15 -0.55 8.60 8.26 2j57H1 GLU 7 HA -0.02 0.19 0.77 -0.75 4.29 4.47 2j57H1 GLU 7 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 2j57H1 GLU 7 HB3 -0.01 -0.02 -0.03 -0.04 1.99 1.89 2j57H1 GLU 7 HG2 -0.02 -0.07 -0.00 -0.04 2.34 2.21 2j57H1 GLU 7 HG3 -0.02 0.18 -0.02 -0.04 2.34 2.45 2j57H1 THR 8 H -0.03 0.16 0.21 -0.55 8.28 8.07 2j57H1 THR 8 HA -0.01 0.14 0.49 -0.75 4.39 4.25 2j57H1 THR 8 HB -0.03 -0.05 0.18 -0.04 4.32 4.39 2j57H1 THR 8 HG23 -0.07 0.05 -0.02 -0.04 1.22 1.14 2j57H1 GLN 9 H -0.01 0.19 0.22 -0.55 8.47 8.33 2j57H1 GLN 9 HA -0.01 0.11 0.48 -0.75 4.36 4.19 2j57H1 GLN 9 HB2 -0.00 0.06 0.17 -0.04 2.15 2.33 2j57H1 GLN 9 HB3 -0.01 0.01 0.18 -0.04 2.02 2.16 2j57H1 GLN 9 HG2 -0.01 0.06 0.04 -0.04 2.40 2.45 2j57H1 GLN 9 HG3 -0.01 0.02 -0.13 -0.04 2.39 2.23 2j57H1 GLN 9 HE21 -0.01 0.02 0.06 -0.04 6.97 6.99 2j57H1 GLN 9 HE22 -0.01 -0.01 0.06 -0.04 7.69 7.69 2j57H1 ALA 10 H -0.02 0.08 0.00 -0.55 8.40 7.91 2j57H1 ALA 10 HA -0.02 0.09 0.53 -0.75 4.34 4.18 2j57H1 ALA 10 HB3 -0.02 0.08 0.19 -0.04 1.41 1.61 2j57H1 GLN 11 H -0.02 0.06 -0.31 -0.55 8.47 7.65 2j57H1 GLN 11 HA -0.02 0.10 0.48 -0.75 4.36 4.16 2j57H1 GLN 11 HB2 -0.02 0.14 0.17 -0.04 2.15 2.39 2j57H1 GLN 11 HB3 -0.02 0.03 -0.08 -0.04 2.02 1.91 2j57H1 GLN 11 HG2 -0.03 0.04 0.11 -0.04 2.40 2.48 2j57H1 GLN 11 HG3 -0.04 -0.02 0.15 -0.04 2.39 2.43 2j57H1 GLN 11 HE21 -0.03 0.14 0.03 -0.04 6.97 7.07 2j57H1 GLN 11 HE22 -0.02 -0.02 0.04 -0.04 7.69 7.65 2j57H1 GLU 12 H -0.01 0.48 -0.09 -0.55 8.60 8.44 2j57H1 GLU 12 HA -0.01 0.05 0.49 -0.75 4.29 4.06 2j57H1 GLU 12 HB2 -0.01 0.13 0.21 -0.04 2.09 2.38 2j57H1 GLU 12 HB3 -0.01 -0.02 -0.03 -0.04 1.99 1.90 2j57H1 GLU 12 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 2j57H1 GLU 12 HG3 -0.01 0.02 -0.03 -0.04 2.34 2.27 2j57H1 THR 13 H -0.01 0.61 0.05 -0.55 8.28 8.39 2j57H1 THR 13 HA -0.01 0.01 0.46 -0.75 4.39 4.10 2j57H1 THR 13 HB -0.01 0.13 0.16 -0.04 4.32 4.55 2j57H1 THR 13 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.13 2j57H1 GLN 14 H -0.01 0.48 -0.25 -0.55 8.47 8.14 2j57H1 GLN 14 HA -0.01 0.00 0.33 -0.75 4.36 3.93 2j57H1 GLN 14 HB2 -0.01 0.07 0.19 -0.04 2.15 2.35 2j57H1 GLN 14 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.94 2j57H1 GLN 14 HG2 -0.01 -0.10 0.02 -0.04 2.40 2.27 2j57H1 GLN 14 HG3 -0.01 0.14 0.17 -0.04 2.39 2.64 2j57H1 GLN 14 HE21 -0.02 0.06 -0.48 -0.04 6.97 6.48 2j57H1 GLN 14 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 2j57H1 GLY 15 H -0.01 0.76 -0.02 -0.55 8.43 8.61 2j57H1 GLY 15 HA2 -0.01 0.01 0.52 -0.51 4.01 4.01 2j57H1 GLY 15 HA3 -0.01 0.09 0.38 -0.51 4.01 3.96 2j57H1 GLN 16 H -0.01 0.63 -0.27 -0.55 8.47 8.27 2j57H1 GLN 16 HA -0.01 0.03 0.68 -0.75 4.36 4.31 2j57H1 GLN 16 HB2 -0.01 0.12 0.20 -0.04 2.15 2.42 2j57H1 GLN 16 HB3 -0.01 -0.09 0.01 -0.04 2.02 1.90 2j57H1 GLN 16 HG2 -0.01 -0.07 0.03 -0.04 2.40 2.32 2j57H1 GLN 16 HG3 -0.01 0.05 0.05 -0.04 2.39 2.44 2j57H1 GLN 16 HE21 -0.01 -0.04 -0.07 -0.04 6.97 6.82 2j57H1 GLN 16 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.59 2j57H1 ALA 17 H -0.01 0.78 0.12 -0.55 8.40 8.74 2j57H1 ALA 17 HA -0.01 -0.01 0.47 -0.75 4.34 4.04 2j57H1 ALA 17 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 2j57H1 ALA 18 H -0.01 0.59 -0.23 -0.55 8.40 8.21 2j57H1 ALA 18 HA -0.00 -0.01 0.45 -0.75 4.34 4.02 2j57H1 ALA 18 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 2j57H1 ALA 19 H -0.01 0.57 -0.11 -0.55 8.40 8.31 2j57H1 ALA 19 HA -0.00 -0.01 0.57 -0.75 4.34 4.14 2j57H1 ALA 19 HB3 -0.00 0.03 0.17 -0.04 1.41 1.56 2j57H1 ARG 20 H -0.00 0.55 -0.18 -0.55 8.46 8.27 2j57H1 ARG 20 HA -0.00 0.00 0.44 -0.75 4.34 4.03 2j57H1 ARG 20 HB2 -0.00 0.14 0.18 -0.04 1.90 2.17 2j57H1 ARG 20 HB3 -0.00 -0.05 -0.00 -0.04 1.80 1.70 2j57H1 ARG 20 HG2 -0.00 -0.05 0.03 -0.04 1.67 1.61 2j57H1 ARG 20 HG3 -0.00 0.06 0.05 -0.04 1.67 1.73 2j57H1 ARG 20 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 2j57H1 ARG 20 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 2j57H1 ALA 21 H -0.00 0.56 -0.03 -0.55 8.40 8.38 2j57H1 ALA 21 HA -0.00 0.00 0.52 -0.75 4.34 4.10 2j57H1 ALA 21 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 2j57H1 ALA 22 H -0.00 0.54 -0.15 -0.55 8.40 8.24 2j57H1 ALA 22 HA -0.00 0.02 0.49 -0.75 4.34 4.09 2j57H1 ALA 22 HB3 -0.00 0.03 0.10 -0.04 1.41 1.49 2j57H1 ALA 23 H -0.00 0.58 -0.04 -0.55 8.40 8.39 2j57H1 ALA 23 HA -0.00 -0.01 0.58 -0.75 4.34 4.16 2j57H1 ALA 23 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 2j57H1 ALA 24 H -0.00 0.52 -0.18 -0.55 8.40 8.19 2j57H1 ALA 24 HA -0.00 -0.00 0.55 -0.75 4.34 4.13 2j57H1 ALA 24 HB3 -0.00 0.04 0.14 -0.04 1.41 1.55 2j57H1 ASP 25 H -0.00 0.55 -0.00 -0.55 8.40 8.40 2j57H1 ASP 25 HA -0.00 -0.00 0.53 -0.75 4.63 4.40 2j57H1 ASP 25 HB2 -0.00 0.07 0.19 -0.04 2.71 2.92 2j57H1 ASP 25 HB3 -0.00 0.09 -0.03 -0.04 2.70 2.72 2j57H1 LEU 26 H -0.00 0.67 -0.02 -0.55 8.37 8.47 2j57H1 LEU 26 HA -0.00 0.03 0.37 -0.75 4.35 3.99 2j57H1 LEU 26 HB2 -0.00 -0.01 0.12 -0.04 1.64 1.71 2j57H1 LEU 26 HB3 -0.00 0.04 0.19 -0.04 1.64 1.82 2j57H1 LEU 26 HG -0.00 0.01 -0.21 -0.04 1.64 1.40 2j57H1 LEU 26 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 2j57H1 LEU 26 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.83 2j57H1 ALA 27 H -0.00 0.64 -0.09 -0.55 8.40 8.40 2j57H1 ALA 27 HA -0.00 -0.02 0.52 -0.75 4.34 4.08 2j57H1 ALA 27 HB3 -0.00 -0.01 0.15 -0.04 1.41 1.51 2j57H1 ALA 28 H -0.00 0.66 -0.07 -0.55 8.40 8.45 2j57H1 ALA 28 HA -0.00 -0.02 0.21 -0.75 4.34 3.78 2j57H1 ALA 28 HB3 -0.00 -0.03 0.15 -0.04 1.41 1.48 2j57H1 GLY 29 H -0.00 0.45 -1.29 -0.55 8.43 7.05 2j57H1 GLY 29 HA2 -0.00 0.06 0.27 -0.51 4.01 3.83 2j57H1 GLY 29 HA3 -0.00 -0.08 0.47 -0.51 4.01 3.89 2j57H1 GLN 30 H -0.00 0.53 -0.26 -0.55 8.47 8.19 2j57H1 GLN 30 HA -0.00 0.06 0.68 -0.75 4.36 4.34 2j57H1 GLN 30 HB2 -0.00 -0.07 0.04 -0.04 2.15 2.07 2j57H1 GLN 30 HB3 -0.00 -0.00 -0.03 -0.04 2.02 1.95 2j57H1 GLN 30 HG2 -0.00 0.05 -0.06 -0.04 2.40 2.36 2j57H1 GLN 30 HG3 -0.00 -0.07 -0.00 -0.04 2.39 2.27 2j57H1 GLN 30 HE21 -0.00 -0.07 -0.01 -0.04 6.97 6.85 2j57H1 GLN 30 HE22 -0.00 0.07 0.00 -0.04 7.69 7.72 2j57H1 ASP 31 H -0.00 0.14 0.10 -0.55 8.40 8.09 2j57H1 ASP 31 HA -0.00 0.01 0.29 -0.75 4.63 4.18 2j57H1 ASP 31 HB2 -0.00 -0.04 0.06 -0.04 2.71 2.69 2j57H1 ASP 31 HB3 -0.00 0.09 -0.12 -0.04 2.70 2.63 2j57H1 ASP 32 H -0.00 0.09 0.14 -0.55 8.40 8.08 2j57H1 ASP 32 HA -0.00 0.06 0.57 -0.75 4.63 4.50 2j57H1 ASP 32 HB2 -0.00 -0.03 0.15 -0.04 2.71 2.80 2j57H1 ASP 32 HB3 -0.00 -0.00 -0.00 -0.04 2.70 2.65 2j57H1 GLU 33 H -0.00 0.17 0.05 -0.55 8.60 8.28 2j57H1 GLU 33 HA 0.00 0.21 0.82 -0.75 4.29 4.56 2j57H1 GLU 33 HB2 0.00 -0.04 0.15 -0.04 2.09 2.17 2j57H1 GLU 33 HB3 0.00 0.01 0.03 -0.04 1.99 2.00 2j57H1 GLU 33 HG2 0.00 0.15 -0.29 -0.04 2.34 2.16 2j57H1 GLU 33 HG3 0.00 -0.04 -0.04 -0.04 2.34 2.22 2j57H1 PRO 34 HA -0.00 -0.01 0.32 -0.51 4.44 4.24 2j57H1 PRO 34 HB2 0.00 0.01 0.03 -0.04 2.28 2.28 2j57H1 PRO 34 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 2j57H1 PRO 34 HG2 -0.00 0.03 0.02 -0.04 2.03 2.04 2j57H1 PRO 34 HG3 -0.00 0.01 -0.01 -0.04 2.03 1.99 2j57H1 PRO 34 HD2 0.00 0.10 0.08 -0.04 3.68 3.81 2j57H1 PRO 34 HD3 -0.00 0.23 -0.31 -0.04 3.65 3.53 2j57H1 ARG 35 H -0.00 0.20 0.23 -0.55 8.46 8.34 2j57H1 ARG 35 HA 0.00 0.10 0.48 -0.75 4.34 4.16 2j57H1 ARG 35 HB2 0.00 -0.05 0.14 -0.04 1.90 1.96 2j57H1 ARG 35 HB3 0.00 0.13 -0.07 -0.04 1.80 1.82 2j57H1 ARG 35 HG2 0.00 -0.06 -0.06 -0.04 1.67 1.51 2j57H1 ARG 35 HG3 0.00 0.05 -0.37 -0.04 1.67 1.31 2j57H1 ARG 35 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 2j57H1 ARG 35 HD3 0.00 0.03 -0.04 -0.04 3.22 3.17 2j57H1 ILE 36 H 0.00 0.17 0.13 -0.55 8.25 8.00 2j57H1 ILE 36 HA -0.00 0.11 0.82 -0.75 4.18 4.35 2j57H1 ILE 36 HB 0.00 -0.02 0.15 -0.04 1.89 1.98 2j57H1 ILE 36 HG12 0.00 0.03 -0.02 -0.04 1.49 1.46 2j57H1 ILE 36 HG13 0.00 -0.10 -0.11 -0.04 1.21 0.96 2j57H1 ILE 36 HG23 0.00 0.06 -0.03 -0.04 0.93 0.93 2j57H1 ILE 36 HD13 0.00 0.00 0.01 -0.04 0.88 0.86 2j57H1 LEU 37 H -0.00 0.10 0.13 -0.55 8.37 8.05 2j57H1 LEU 37 HA 0.00 0.06 0.53 -0.75 4.35 4.19 2j57H1 LEU 37 HB2 -0.01 -0.01 -0.00 -0.04 1.64 1.58 2j57H1 LEU 37 HB3 -0.00 0.16 0.06 -0.04 1.64 1.81 2j57H1 LEU 37 HG -0.00 -0.02 0.04 -0.04 1.64 1.62 2j57H1 LEU 37 HD13 -0.01 0.00 -0.00 -0.04 0.93 0.88 2j57H1 LEU 37 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 2j57H1 GLU 38 H 0.00 0.11 0.18 -0.55 8.60 8.34 2j57H1 GLU 38 HA 0.01 0.23 0.73 -0.75 4.29 4.51 2j57H1 GLU 38 HB2 0.01 -0.08 0.06 -0.04 2.09 2.04 2j57H1 GLU 38 HB3 0.01 0.08 -0.02 -0.04 1.99 2.02 2j57H1 GLU 38 HG2 0.01 0.03 -0.05 -0.04 2.34 2.29 2j57H1 GLU 38 HG3 0.01 0.00 -0.13 -0.04 2.34 2.18 2j57H1 ALA 39 H 0.00 0.61 0.23 -0.55 8.40 8.70 2j57H1 ALA 39 HA -0.01 0.07 0.65 -0.75 4.34 4.29 2j57H1 ALA 39 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 2j57H1 PRO 40 HA 0.00 0.03 0.51 -0.51 4.44 4.47 2j57H1 PRO 40 HB2 -0.01 0.08 -0.07 -0.04 2.28 2.25 2j57H1 PRO 40 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 2j57H1 PRO 40 HG2 -0.02 -0.03 0.01 -0.04 2.03 1.95 2j57H1 PRO 40 HG3 -0.01 0.00 0.05 -0.04 2.03 2.03 2j57H1 PRO 40 HD2 -0.02 0.09 0.22 -0.04 3.68 3.93 2j57H1 PRO 40 HD3 -0.01 0.19 0.17 -0.04 3.65 3.95 2j57H1 ALA 41 H 0.01 0.02 0.09 -0.55 8.40 7.97 2j57H1 ALA 41 HA 0.02 0.08 0.34 -0.75 4.34 4.02 2j57H1 ALA 41 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2j57H1 PRO 42 HA 0.01 0.01 0.57 -0.51 4.44 4.53 2j57H1 PRO 42 HB2 0.04 -0.01 0.04 -0.04 2.28 2.30 2j57H1 PRO 42 HB3 0.06 -0.03 0.10 -0.04 2.02 2.11 2j57H1 PRO 42 HG2 0.05 0.28 0.12 -0.04 2.03 2.44 2j57H1 PRO 42 HG3 0.06 0.07 0.03 -0.04 2.03 2.15 2j57H1 PRO 42 HD2 0.03 0.07 0.18 -0.04 3.68 3.92 2j57H1 PRO 42 HD3 0.03 0.15 0.03 -0.04 3.65 3.83 2j57H1 ASP 43 H 0.01 0.16 0.25 -0.55 8.40 8.28 2j57H1 ASP 43 HA 0.02 0.21 0.55 -0.75 4.63 4.66 2j57H1 ASP 43 HB2 0.02 -0.11 0.16 -0.04 2.71 2.74 2j57H1 ASP 43 HB3 0.01 0.24 -0.11 -0.04 2.70 2.80 2j57H1 ALA 44 H 0.03 0.19 0.15 -0.55 8.40 8.23 2j57H1 ALA 44 HA 0.04 0.16 0.49 -0.75 4.34 4.28 2j57H1 ALA 44 HB3 0.03 -0.02 0.14 -0.04 1.41 1.52 2j57H1 ARG 45 H 0.04 0.04 -0.32 -0.55 8.46 7.66 2j57H1 ARG 45 HA 0.13 0.23 0.74 -0.75 4.34 4.69 2j57H1 ARG 45 HB2 0.04 0.01 0.05 -0.04 1.90 1.96 2j57H1 ARG 45 HB3 0.08 -0.10 0.12 -0.04 1.80 1.86 2j57H1 ARG 45 HG2 0.06 0.02 -0.12 -0.04 1.67 1.59 2j57H1 ARG 45 HG3 0.04 -0.09 -0.12 -0.04 1.67 1.46 2j57H1 ARG 45 HD2 0.02 0.03 -0.03 -0.04 3.22 3.19 2j57H1 ARG 45 HD3 0.02 0.04 -0.08 -0.04 3.22 3.16 2j57H1 ARG 46 H 0.02 0.41 -0.14 -0.55 8.46 8.21 2j57H1 ARG 46 HA -0.09 0.14 0.89 -0.75 4.34 4.53 2j57H1 ARG 46 HB2 -0.04 -0.12 0.18 -0.04 1.90 1.88 2j57H1 ARG 46 HB3 -0.00 0.04 0.15 -0.04 1.80 1.95 2j57H1 ARG 46 HG2 -0.52 0.01 -0.19 -0.04 1.67 0.93 2j57H1 ARG 46 HG3 -0.25 0.01 -0.04 -0.04 1.67 1.35 2j57H1 ARG 46 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.13 2j57H1 ARG 46 HD3 -0.40 0.00 -0.11 -0.04 3.22 2.67 2j57H1 VAL 47 H -0.22 0.74 0.40 -0.55 8.24 8.61 2j57H1 VAL 47 HA -0.10 0.23 0.93 -0.75 4.13 4.44 2j57H1 VAL 47 HB -0.57 -0.02 -0.25 -0.04 2.12 1.25 2j57H1 VAL 47 HG13 -0.34 -0.01 -0.15 -0.04 0.97 0.43 2j57H1 VAL 47 HG23 -0.66 0.02 -0.19 -0.04 0.95 0.08 2j57H1 TYR 48 H 0.20 0.71 0.33 -0.55 8.29 8.99 2j57H1 TYR 48 HA -0.04 0.27 1.18 -0.75 4.56 5.21 2j57H1 TYR 48 HB2 -0.04 -0.04 0.07 -0.04 3.06 3.01 2j57H1 TYR 48 HB3 -0.03 0.02 -0.09 -0.04 2.98 2.83 2j57H1 TYR 48 HD2 -0.06 0.10 -0.14 -0.04 7.15 7.01 2j57H1 TYR 48 HE2 -0.05 -0.00 -0.17 -0.04 6.85 6.58 2j57H1 VAL 49 H 0.10 0.70 0.30 -0.55 8.24 8.79 2j57H1 VAL 49 HA 0.05 0.38 1.09 -0.75 4.13 4.89 2j57H1 VAL 49 HB 0.05 -0.04 0.07 -0.04 2.12 2.15 2j57H1 VAL 49 HG13 -0.02 -0.01 -0.28 -0.04 0.97 0.62 2j57H1 VAL 49 HG23 -0.08 -0.01 -0.25 -0.04 0.95 0.57 2j57H1 ASN 50 H 0.08 0.73 0.34 -0.55 8.53 9.12 2j57H1 ASN 50 HA 0.10 0.20 1.17 -0.75 4.76 5.48 2j57H1 ASN 50 HB2 0.07 -0.01 0.16 -0.04 2.88 3.06 2j57H1 ASN 50 HB3 0.05 0.03 -0.08 -0.04 2.79 2.75 2j57H1 ASN 50 HD21 0.07 -0.02 -0.18 -0.04 7.03 6.86 2j57H1 ASN 50 HD22 0.05 0.04 -0.17 -0.04 7.74 7.61 2j57H1 ASP 51 H 0.10 0.84 0.35 -0.55 8.40 9.14 2j57H1 ASP 51 HA -0.02 0.05 0.78 -0.75 4.63 4.69 2j57H1 ASP 51 HB2 0.18 0.14 -0.03 -0.04 2.71 2.96 2j57H1 ASP 51 HB3 0.15 0.07 0.29 -0.04 2.70 3.17 2j57H1 PRO 52 HA 0.01 0.18 0.55 -0.51 4.44 4.67 2j57H1 PRO 52 HB2 -0.14 -0.07 0.10 -0.04 2.28 2.12 2j57H1 PRO 52 HB3 -0.00 0.08 0.17 -0.04 2.02 2.23 2j57H1 PRO 52 HG2 -0.09 0.04 0.13 -0.04 2.03 2.07 2j57H1 PRO 52 HG3 0.02 0.13 0.05 -0.04 2.03 2.19 2j57H1 PRO 52 HD2 -0.17 0.29 0.32 -0.04 3.68 4.08 2j57H1 PRO 52 HD3 -0.03 0.22 0.02 -0.04 3.65 3.83 2j57H1 ALA 53 H -0.11 0.05 -0.39 -0.55 8.40 7.41 2j57H1 ALA 53 HA -0.06 -0.12 0.24 -0.75 4.34 3.65 2j57H1 ALA 53 HB3 0.12 0.08 0.02 -0.04 1.41 1.58 2j57H1 HIS 54 H -0.46 0.09 -0.21 -0.55 8.41 7.29 2j57H1 HIS 54 HA -0.48 0.01 0.25 -0.75 4.63 3.66 2j57H1 HIS 54 HB2 -0.10 0.14 -0.06 -0.04 3.26 3.20 2j57H1 HIS 54 HB3 -0.19 0.01 0.16 -0.04 3.20 3.13 2j57H1 HIS 54 HD2 -0.03 0.01 -0.32 -0.04 6.97 6.59 2j57H1 HIS 54 HE1 -0.16 -0.03 -0.02 -0.04 7.75 7.50 2j57H1 PHE 55 H 0.02 0.22 -0.28 -0.55 8.34 7.75 2j57H1 PHE 55 HA 0.13 0.02 0.23 -0.75 4.62 4.25 2j57H1 PHE 55 HB2 0.11 0.20 0.11 -0.04 3.15 3.53 2j57H1 PHE 55 HB3 0.26 -0.02 0.14 -0.04 3.06 3.40 2j57H1 PHE 55 HD2 0.02 0.05 -0.05 -0.04 7.28 7.26 2j57H1 PHE 55 HE2 0.02 -0.04 -0.02 -0.04 7.38 7.30 2j57H1 PHE 55 HZ 0.06 -0.01 -0.01 -0.04 7.32 7.31 2j57H1 ALA 56 H 0.16 0.24 -0.18 -0.55 8.40 8.08 2j57H1 ALA 56 HA 0.10 0.01 0.50 -0.75 4.34 4.19 2j57H1 ALA 56 HB3 0.06 0.01 0.13 -0.04 1.41 1.57 2j57H1 ALA 57 H 0.04 0.05 0.17 -0.55 8.40 8.11 2j57H1 ALA 57 HA 0.08 0.10 0.27 -0.75 4.34 4.03 2j57H1 ALA 57 HB3 -0.05 0.01 0.06 -0.04 1.41 1.40 2j57H1 VAL 58 H 0.09 0.00 -0.09 -0.55 8.24 7.69 2j57H1 VAL 58 HA 0.11 0.27 0.90 -0.75 4.13 4.65 2j57H1 VAL 58 HB 0.07 0.12 0.18 -0.04 2.12 2.46 2j57H1 VAL 58 HG13 0.07 -0.03 -0.09 -0.04 0.97 0.88 2j57H1 VAL 58 HG23 0.06 -0.04 -0.03 -0.04 0.95 0.89 2j57H1 THR 59 H 0.07 0.67 0.26 -0.55 8.28 8.73 2j57H1 THR 59 HA 0.08 0.12 0.89 -0.75 4.39 4.73 2j57H1 THR 59 HB 0.04 0.14 0.11 -0.04 4.32 4.57 2j57H1 THR 59 HG23 0.08 -0.01 -0.25 -0.04 1.22 1.00 2j57H1 GLN 60 H 0.04 0.31 0.27 -0.55 8.47 8.55 2j57H1 GLN 60 HA -0.10 0.20 0.88 -0.75 4.36 4.58 2j57H1 GLN 60 HB2 -0.05 -0.09 0.06 -0.04 2.15 2.03 2j57H1 GLN 60 HB3 -0.56 0.07 -0.03 -0.04 2.02 1.45 2j57H1 GLN 60 HG2 -0.15 0.03 -0.03 -0.04 2.40 2.21 2j57H1 GLN 60 HG3 -0.02 0.02 -0.46 -0.04 2.39 1.87 2j57H1 GLN 60 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.89 2j57H1 GLN 60 HE22 -0.08 0.01 -0.05 -0.04 7.69 7.52 2j57H1 GLN 61 H -0.17 0.80 0.33 -0.55 8.47 8.88 2j57H1 GLN 61 HA 0.03 0.24 0.86 -0.75 4.36 4.73 2j57H1 GLN 61 HB2 0.01 0.00 -0.03 -0.04 2.15 2.09 2j57H1 GLN 61 HB3 -0.09 -0.04 0.08 -0.04 2.02 1.93 2j57H1 GLN 61 HG2 0.12 -0.01 -0.39 -0.04 2.40 2.07 2j57H1 GLN 61 HG3 0.11 -0.01 -0.24 -0.04 2.39 2.21 2j57H1 GLN 61 HE21 -0.16 0.03 -0.14 -0.04 6.97 6.66 2j57H1 GLN 61 HE22 0.01 -0.01 -0.19 -0.04 7.69 7.46 2j57H1 PHE 62 H 0.26 0.77 0.30 -0.55 8.34 9.13 2j57H1 PHE 62 HA -0.06 0.21 1.05 -0.75 4.62 5.06 2j57H1 PHE 62 HB2 -0.07 -0.06 0.11 -0.04 3.15 3.09 2j57H1 PHE 62 HB3 -0.08 0.03 0.01 -0.04 3.06 2.98 2j57H1 PHE 62 HD2 -0.06 0.09 -0.05 -0.04 7.28 7.22 2j57H1 PHE 62 HE2 -0.07 0.02 -0.15 -0.04 7.38 7.15 2j57H1 PHE 62 HZ -0.09 -0.04 -0.03 -0.04 7.32 7.12 2j57H1 VAL 63 H -0.04 0.64 0.20 -0.55 8.24 8.49 2j57H1 VAL 63 HA -0.37 0.14 0.80 -0.75 4.13 3.95 2j57H1 VAL 63 HB -0.13 -0.08 -0.05 -0.04 2.12 1.83 2j57H1 VAL 63 HG13 -0.46 0.01 -0.16 -0.04 0.97 0.33 2j57H1 VAL 63 HG23 -0.02 0.02 -0.35 -0.04 0.95 0.55 2j57H1 ILE 64 H -0.30 0.51 0.31 -0.55 8.25 8.22 2j57H1 ILE 64 HA -0.08 0.18 1.17 -0.75 4.18 4.70 2j57H1 ILE 64 HB -0.14 0.12 -0.04 -0.04 1.89 1.78 2j57H1 ILE 64 HG12 -0.05 -0.01 -0.28 -0.04 1.49 1.11 2j57H1 ILE 64 HG13 -0.01 -0.05 -0.64 -0.04 1.21 0.46 2j57H1 ILE 64 HG23 -0.07 -0.04 -0.50 -0.04 0.93 0.28 2j57H1 ILE 64 HD13 -0.11 0.00 -0.21 -0.04 0.88 0.52 2j57H1 ASP 65 H -0.06 0.81 0.33 -0.55 8.40 8.93 2j57H1 ASP 65 HA -0.05 0.10 0.78 -0.75 4.63 4.70 2j57H1 ASP 65 HB2 -0.04 0.13 0.09 -0.04 2.71 2.85 2j57H1 ASP 65 HB3 -0.03 -0.01 0.22 -0.04 2.70 2.85 2j57H1 GLY 66 H 0.01 0.78 0.31 -0.55 8.43 8.99 2j57H1 GLY 66 HA2 0.08 0.06 0.29 -0.51 4.01 3.93 2j57H1 GLY 66 HA3 0.20 0.12 0.27 -0.51 4.01 4.09 2j57H1 GLU 67 H 0.03 0.07 -0.11 -0.55 8.60 8.05 2j57H1 GLU 67 HA 0.02 0.12 0.46 -0.75 4.29 4.13 2j57H1 GLU 67 HB2 0.02 -0.06 0.06 -0.04 2.09 2.07 2j57H1 GLU 67 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 2j57H1 GLU 67 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.26 2j57H1 GLU 67 HG3 0.00 0.06 -0.15 -0.04 2.34 2.21 2j57H1 ALA 68 H -0.00 0.02 -0.33 -0.55 8.40 7.54 2j57H1 ALA 68 HA -0.01 0.22 0.60 -0.75 4.34 4.41 2j57H1 ALA 68 HB3 -0.01 -0.01 -0.06 -0.04 1.41 1.29 2j57H1 GLY 69 H -0.00 0.26 -0.14 -0.55 8.43 8.00 2j57H1 GLY 69 HA2 -0.02 0.01 0.17 -0.51 4.01 3.66 2j57H1 GLY 69 HA3 -0.02 0.04 0.45 -0.51 4.01 3.96 2j57H1 ARG 70 H -0.03 0.26 0.08 -0.55 8.46 8.22 2j57H1 ARG 70 HA -0.03 0.19 0.85 -0.75 4.34 4.59 2j57H1 ARG 70 HB2 -0.02 0.04 -0.19 -0.04 1.90 1.69 2j57H1 ARG 70 HB3 -0.03 -0.13 -0.00 -0.04 1.80 1.60 2j57H1 ARG 70 HG2 -0.02 0.20 -0.36 -0.04 1.67 1.44 2j57H1 ARG 70 HG3 -0.02 0.01 -0.01 -0.04 1.67 1.61 2j57H1 ARG 70 HD2 -0.02 -0.08 -0.08 -0.04 3.22 3.00 2j57H1 ARG 70 HD3 -0.02 0.08 -0.06 -0.04 3.22 3.18 2j57H1 VAL 71 H -0.03 0.18 0.10 -0.55 8.24 7.95 2j57H1 VAL 71 HA -0.01 0.15 0.88 -0.75 4.13 4.39 2j57H1 VAL 71 HB 0.02 -0.01 0.17 -0.04 2.12 2.26 2j57H1 VAL 71 HG13 0.09 0.02 -0.00 -0.04 0.97 1.04 2j57H1 VAL 71 HG23 0.01 0.01 -0.01 -0.04 0.95 0.91 2j57H1 ILE 72 H -0.05 0.55 0.35 -0.55 8.25 8.55 2j57H1 ILE 72 HA -0.03 0.21 0.92 -0.75 4.18 4.53 2j57H1 ILE 72 HB -0.04 0.03 0.13 -0.04 1.89 1.96 2j57H1 ILE 72 HG12 -0.10 -0.05 -0.35 -0.04 1.49 0.94 2j57H1 ILE 72 HG13 -0.09 0.06 -0.30 -0.04 1.21 0.84 2j57H1 ILE 72 HG23 -0.04 -0.00 -0.13 -0.04 0.93 0.72 2j57H1 ILE 72 HD13 -0.08 -0.01 -0.14 -0.04 0.88 0.61 2j57H1 GLY 73 H -0.04 0.33 0.18 -0.55 8.43 8.35 2j57H1 GLY 73 HA2 -0.05 0.09 0.28 -0.51 4.01 3.82 2j57H1 GLY 73 HA3 -0.06 0.12 0.42 -0.51 4.01 3.98 2j57H1 MET 74 H -0.10 0.39 0.22 -0.55 8.47 8.43 2j57H1 MET 74 HA -0.20 0.15 0.76 -0.75 4.52 4.48 2j57H1 MET 74 HB2 -0.16 -0.05 -0.02 -0.04 2.15 1.88 2j57H1 MET 74 HB3 -0.31 0.02 0.07 -0.04 2.03 1.76 2j57H1 MET 74 HG2 -0.55 0.02 0.20 -0.04 2.63 2.26 2j57H1 MET 74 HG3 -0.10 0.00 -0.25 -0.04 2.56 2.18 2j57H1 MET 74 HE3 -0.56 -0.00 -0.05 -0.04 2.10 1.45 2j57H1 ILE 75 H -0.24 0.54 0.27 -0.55 8.25 8.28 2j57H1 ILE 75 HA -0.23 0.16 0.73 -0.75 4.18 4.07 2j57H1 ILE 75 HB -0.26 -0.10 -0.02 -0.04 1.89 1.48 2j57H1 ILE 75 HG12 -0.26 -0.07 -0.61 -0.04 1.49 0.51 2j57H1 ILE 75 HG13 -0.42 -0.05 -0.21 -0.04 1.21 0.49 2j57H1 ILE 75 HG23 -0.68 0.03 -0.24 -0.04 0.93 0.01 2j57H1 ILE 75 HD13 -0.92 0.02 -0.04 -0.04 0.88 -0.10 2j57H1 ASP 76 H -0.07 0.15 0.11 -0.55 8.40 8.04 2j57H1 ASP 76 HA -0.03 0.15 0.75 -0.75 4.63 4.75 2j57H1 ASP 76 HB2 0.04 -0.03 0.08 -0.04 2.71 2.76 2j57H1 ASP 76 HB3 0.06 0.08 -0.02 -0.04 2.70 2.78 2j57H1 GLY 77 H 0.05 0.70 0.28 -0.55 8.43 8.91 2j57H1 GLY 77 HA2 0.12 0.10 0.59 -0.51 4.01 4.30 2j57H1 GLY 77 HA3 -0.02 0.01 0.15 -0.51 4.01 3.64 2j57H1 GLY 78 H -0.03 -0.00 -0.03 -0.55 8.43 7.83 2j57H1 GLY 78 HA2 0.13 0.13 0.87 -0.51 4.01 4.63 2j57H1 GLY 78 HA3 0.13 0.16 0.48 -0.51 4.01 4.27 2j57H1 PHE 79 H 0.23 0.50 0.35 -0.55 8.34 8.87 2j57H1 PHE 79 HA 0.06 0.21 0.32 -0.75 4.62 4.46 2j57H1 PHE 79 HB2 0.23 0.06 0.12 -0.04 3.15 3.52 2j57H1 PHE 79 HB3 0.15 -0.09 0.15 -0.04 3.06 3.23 2j57H1 PHE 79 HD2 0.13 0.12 -0.12 -0.04 7.28 7.37 2j57H1 PHE 79 HE2 0.02 0.04 -0.10 -0.04 7.38 7.29 2j57H1 PHE 79 HZ -0.16 -0.04 -0.08 -0.04 7.32 7.00 2j57H1 LEU 80 H -0.08 0.25 0.13 -0.55 8.37 8.12 2j57H1 LEU 80 HA -0.14 -0.02 0.31 -0.75 4.35 3.75 2j57H1 LEU 80 HB2 -0.81 0.00 -0.34 -0.04 1.64 0.45 2j57H1 LEU 80 HB3 -0.33 0.11 0.12 -0.04 1.64 1.50 2j57H1 LEU 80 HG -0.54 0.04 -0.05 -0.04 1.64 1.05 2j57H1 LEU 80 HD13 -0.65 -0.02 -0.30 -0.04 0.93 -0.09 2j57H1 LEU 80 HD23 0.11 -0.00 0.03 -0.04 0.89 0.99 2j57H1 PRO 81 HA -0.19 0.24 0.34 -0.51 4.44 4.32 2j57H1 PRO 81 HB2 -0.15 -0.03 -0.33 -0.04 2.28 1.73 2j57H1 PRO 81 HB3 -0.45 -0.01 -0.14 -0.04 2.02 1.37 2j57H1 PRO 81 HG2 -0.09 -0.01 -0.23 -0.04 2.03 1.67 2j57H1 PRO 81 HG3 -0.18 -0.20 -0.26 -0.04 2.03 1.35 2j57H1 PRO 81 HD2 -0.04 0.02 -0.07 -0.04 3.68 3.55 2j57H1 PRO 81 HD3 -0.05 0.22 -0.49 -0.04 3.65 3.30 2j57H1 ASN 82 H -0.12 0.49 0.32 -0.55 8.53 8.67 2j57H1 ASN 82 HA -0.03 0.26 1.02 -0.75 4.76 5.25 2j57H1 ASN 82 HB2 -0.05 -0.09 0.22 -0.04 2.88 2.92 2j57H1 ASN 82 HB3 -0.03 0.06 -0.01 -0.04 2.79 2.77 2j57H1 ASN 82 HD21 -0.02 -0.04 0.03 -0.04 7.03 6.95 2j57H1 ASN 82 HD22 -0.04 0.09 0.02 -0.04 7.74 7.78 2j57H1 PRO 83 HA 0.05 0.18 0.76 -0.51 4.44 4.92 2j57H1 PRO 83 HB2 -0.07 0.00 -0.07 -0.04 2.28 2.10 2j57H1 PRO 83 HB3 0.03 -0.02 -0.04 -0.04 2.02 1.94 2j57H1 PRO 83 HG2 -0.04 0.03 0.02 -0.04 2.03 2.00 2j57H1 PRO 83 HG3 0.02 -0.04 -0.03 -0.04 2.03 1.93 2j57H1 PRO 83 HD2 -0.01 0.11 0.22 -0.04 3.68 3.96 2j57H1 PRO 83 HD3 0.01 0.29 0.03 -0.04 3.65 3.94 2j57H1 VAL 84 H -0.04 0.69 0.41 -0.55 8.24 8.74 2j57H1 VAL 84 HA -0.16 0.18 0.63 -0.75 4.13 4.02 2j57H1 VAL 84 HB -0.06 -0.10 -0.02 -0.04 2.12 1.91 2j57H1 VAL 84 HG13 -0.08 0.02 -0.23 -0.04 0.97 0.63 2j57H1 VAL 84 HG23 0.07 -0.02 -0.26 -0.04 0.95 0.71 2j57H1 VAL 85 H -0.16 0.36 0.12 -0.55 8.24 8.00 2j57H1 VAL 85 HA -0.29 0.12 0.85 -0.75 4.13 4.06 2j57H1 VAL 85 HB -0.19 0.03 -0.03 -0.04 2.12 1.89 2j57H1 VAL 85 HG13 -0.14 0.00 -0.27 -0.04 0.97 0.52 2j57H1 VAL 85 HG23 -0.68 -0.01 -0.30 -0.04 0.95 -0.08 2j57H1 ALA 86 H -0.53 0.52 0.22 -0.55 8.40 8.07 2j57H1 ALA 86 HA -0.26 0.09 0.59 -0.75 4.34 4.02 2j57H1 ALA 86 HB3 -0.79 -0.03 0.10 -0.04 1.41 0.66 2j57H1 ASP 87 H -0.05 0.22 0.22 -0.55 8.40 8.24 2j57H1 ASP 87 HA -0.02 -0.08 0.38 -0.75 4.63 4.16 2j57H1 ASP 87 HB2 0.01 0.04 0.19 -0.04 2.71 2.91 2j57H1 ASP 87 HB3 0.01 0.29 0.08 -0.04 2.70 3.03 2j57H1 ASP 88 H -0.04 0.03 -0.26 -0.55 8.40 7.59 2j57H1 ASP 88 HA 0.00 0.23 0.59 -0.75 4.63 4.71 2j57H1 ASP 88 HB2 0.02 0.06 0.13 -0.04 2.71 2.88 2j57H1 ASP 88 HB3 0.02 0.05 0.04 -0.04 2.70 2.76 2j57H1 GLY 89 H -0.05 0.38 -0.50 -0.55 8.43 7.72 2j57H1 GLY 89 HA2 -0.00 0.05 0.22 -0.51 4.01 3.77 2j57H1 GLY 89 HA3 0.02 0.08 0.33 -0.51 4.01 3.93 2j57H1 SER 90 H -0.05 -0.06 -0.32 -0.55 8.46 7.49 2j57H1 SER 90 HA 0.07 0.20 0.56 -0.75 4.49 4.56 2j57H1 SER 90 HB2 0.15 0.02 0.06 -0.04 3.95 4.14 2j57H1 SER 90 HB3 0.08 0.03 -0.03 -0.04 3.93 3.97 2j57H1 PHE 91 H -0.25 0.07 0.02 -0.55 8.34 7.62 2j57H1 PHE 91 HA 0.05 0.18 0.54 -0.75 4.62 4.64 2j57H1 PHE 91 HB2 0.03 0.12 0.14 -0.04 3.15 3.39 2j57H1 PHE 91 HB3 0.02 0.11 -0.24 -0.04 3.06 2.92 2j57H1 PHE 91 HD2 0.02 0.07 -0.32 -0.04 7.28 7.01 2j57H1 PHE 91 HE2 0.02 0.00 -0.15 -0.04 7.38 7.21 2j57H1 PHE 91 HZ 0.03 0.02 -0.04 -0.04 7.32 7.29 2j57H1 ILE 92 H 0.26 0.50 0.25 -0.55 8.25 8.70 2j57H1 ILE 92 HA -0.10 0.08 0.69 -0.75 4.18 4.09 2j57H1 ILE 92 HB -0.12 0.12 0.18 -0.04 1.89 2.02 2j57H1 ILE 92 HG12 0.16 -0.00 -0.15 -0.04 1.49 1.46 2j57H1 ILE 92 HG13 0.25 -0.02 -0.23 -0.04 1.21 1.18 2j57H1 ILE 92 HG23 -0.19 -0.03 -0.09 -0.04 0.93 0.57 2j57H1 ILE 92 HD13 0.02 0.01 -0.17 -0.04 0.88 0.69 2j57H1 ALA 93 H 0.04 0.65 0.30 -0.55 8.40 8.84 2j57H1 ALA 93 HA 0.13 0.26 0.79 -0.75 4.34 4.76 2j57H1 ALA 93 HB3 0.18 -0.01 -0.15 -0.04 1.41 1.38 2j57H1 HIS 94 H 0.10 0.51 0.32 -0.55 8.41 8.79 2j57H1 HIS 94 HA -0.00 0.31 0.36 -0.75 4.63 4.54 2j57H1 HIS 94 HB2 -0.03 0.02 -0.23 -0.04 3.26 2.99 2j57H1 HIS 94 HB3 0.03 0.00 -0.05 -0.04 3.20 3.14 2j57H1 HIS 94 HD2 0.03 -0.01 -0.30 -0.04 6.97 6.65 2j57H1 HIS 94 HE1 0.34 -0.01 -0.11 -0.04 7.75 7.92 2j57H1 ALA 95 H -0.01 0.58 0.26 -0.55 8.40 8.68 2j57H1 ALA 95 HA -0.19 0.16 0.89 -0.75 4.34 4.44 2j57H1 ALA 95 HB3 -0.15 -0.00 0.08 -0.04 1.41 1.30 2j57H1 SER 96 H -0.66 0.81 0.37 -0.55 8.46 8.43 2j57H1 SER 96 HA -0.38 0.25 0.92 -0.75 4.49 4.52 2j57H1 SER 96 HB2 -0.92 0.02 -0.33 -0.04 3.95 2.67 2j57H1 SER 96 HB3 -1.11 0.04 -0.12 -0.04 3.93 2.70 2j57H1 THR 97 H -0.12 0.11 0.15 -0.55 8.28 7.88 2j57H1 THR 97 HA -0.07 0.32 1.14 -0.75 4.39 5.02 2j57H1 THR 97 HB 0.09 0.13 0.12 -0.04 4.32 4.62 2j57H1 THR 97 HG23 -0.11 -0.01 -0.19 -0.04 1.22 0.87 2j57H1 VAL 98 H 0.02 0.77 0.38 -0.55 8.24 8.86 2j57H1 VAL 98 HA 0.08 0.25 0.89 -0.75 4.13 4.60 2j57H1 VAL 98 HB 0.04 0.03 0.18 -0.04 2.12 2.33 2j57H1 VAL 98 HG13 0.17 -0.01 -0.11 -0.04 0.97 0.98 2j57H1 VAL 98 HG23 -0.07 -0.00 -0.10 -0.04 0.95 0.73 2j57H1 PHE 99 H 0.15 0.29 0.19 -0.55 8.34 8.41 2j57H1 PHE 99 HA -0.00 0.43 0.73 -0.75 4.62 5.02 2j57H1 PHE 99 HB2 -0.03 0.03 -0.49 -0.04 3.15 2.62 2j57H1 PHE 99 HB3 -0.03 0.11 -0.45 -0.04 3.06 2.65 2j57H1 PHE 99 HD2 -0.03 0.09 -0.32 -0.04 7.28 6.99 2j57H1 PHE 99 HE2 -0.01 -0.00 -0.13 -0.04 7.38 7.20 2j57H1 PHE 99 HZ 0.03 0.00 -0.11 -0.04 7.32 7.20 2j57H1 SER 100 H 0.11 0.28 0.04 -0.55 8.46 8.34 2j57H1 SER 100 HA 0.03 0.10 0.33 -0.75 4.49 4.19 2j57H1 SER 100 HB2 0.01 0.01 0.10 -0.04 3.95 4.04 2j57H1 SER 100 HB3 0.01 0.05 0.10 -0.04 3.93 4.05 2j57H1 ARG 101 H 0.09 0.56 -0.15 -0.55 8.46 8.41 2j57H1 ARG 101 HA 0.02 0.21 0.77 -0.75 4.34 4.59 2j57H1 ARG 101 HB2 0.01 -0.03 -0.06 -0.04 1.90 1.79 2j57H1 ARG 101 HB3 -0.00 -0.02 0.14 -0.04 1.80 1.87 2j57H1 ARG 101 HG2 0.01 -0.05 -0.22 -0.04 1.67 1.37 2j57H1 ARG 101 HG3 0.00 -0.03 -0.03 -0.04 1.67 1.57 2j57H1 ARG 101 HD2 0.00 -0.04 0.04 -0.04 3.22 3.18 2j57H1 ARG 101 HD3 0.01 0.23 0.22 -0.04 3.22 3.64 2j57H1 ILE 102 H 0.05 0.30 -0.26 -0.55 8.25 7.79 2j57H1 ILE 102 HA 0.04 0.08 0.34 -0.75 4.18 3.88 2j57H1 ILE 102 HB -0.03 0.08 0.14 -0.04 1.89 2.05 2j57H1 ILE 102 HG12 -0.00 0.02 -0.03 -0.04 1.49 1.43 2j57H1 ILE 102 HG13 0.01 0.02 -0.03 -0.04 1.21 1.17 2j57H1 ILE 102 HG23 -0.03 0.01 -0.09 -0.04 0.93 0.78 2j57H1 ILE 102 HD13 -0.00 -0.03 -0.21 -0.04 0.88 0.59 2j57H1 ALA 103 H -0.10 0.31 0.28 -0.55 8.40 8.34 2j57H1 ALA 103 HA -0.50 0.22 0.74 -0.75 4.34 4.05 2j57H1 ALA 103 HB3 -0.31 0.00 0.09 -0.04 1.41 1.15 2j57H1 ARG 104 H -0.08 0.26 -0.20 -0.55 8.46 7.89 2j57H1 ARG 104 HA -0.19 0.27 0.69 -0.75 4.34 4.36 2j57H1 ARG 104 HB2 -0.09 0.03 0.12 -0.04 1.90 1.93 2j57H1 ARG 104 HB3 -0.11 -0.01 -0.19 -0.04 1.80 1.44 2j57H1 ARG 104 HG2 -0.02 0.02 -0.14 -0.04 1.67 1.48 2j57H1 ARG 104 HG3 -0.01 -0.09 -0.07 -0.04 1.67 1.46 2j57H1 ARG 104 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.12 2j57H1 ARG 104 HD3 -0.05 0.03 -0.01 -0.04 3.22 3.15 2j57H1 GLY 105 H 0.03 0.15 0.12 -0.55 8.43 8.18 2j57H1 GLY 105 HA2 0.04 0.05 0.33 -0.51 4.01 3.92 2j57H1 GLY 105 HA3 0.06 0.04 0.71 -0.51 4.01 4.32 2j57H1 GLU 106 H 0.05 0.09 0.14 -0.55 8.60 8.33 2j57H1 GLU 106 HA 0.04 0.06 0.38 -0.75 4.29 4.01 2j57H1 GLU 106 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 2j57H1 GLU 106 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.97 2j57H1 GLU 106 HG2 -0.04 0.13 -0.25 -0.04 2.34 2.14 2j57H1 GLU 106 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.33 2j57H1 ARG 107 H -0.02 0.12 0.20 -0.55 8.46 8.20 2j57H1 ARG 107 HA -0.58 0.31 0.81 -0.75 4.34 4.13 2j57H1 ARG 107 HB2 -0.04 0.05 0.03 -0.04 1.90 1.90 2j57H1 ARG 107 HB3 -0.05 -0.07 0.17 -0.04 1.80 1.80 2j57H1 ARG 107 HG2 -0.14 -0.13 -0.21 -0.04 1.67 1.15 2j57H1 ARG 107 HG3 -0.47 0.13 -0.15 -0.04 1.67 1.14 2j57H1 ARG 107 HD2 0.02 0.03 -0.08 -0.04 3.22 3.14 2j57H1 ARG 107 HD3 0.08 -0.01 -0.03 -0.04 3.22 3.23 2j57H1 THR 108 H -0.28 0.81 0.27 -0.55 8.28 8.53 2j57H1 THR 108 HA -0.08 0.15 0.95 -0.75 4.39 4.65 2j57H1 THR 108 HB -0.06 -0.06 0.02 -0.04 4.32 4.17 2j57H1 THR 108 HG23 -0.03 0.01 -0.12 -0.04 1.22 1.05 2j57H1 ASP 109 H -0.07 0.18 0.18 -0.55 8.40 8.14 2j57H1 ASP 109 HA -0.12 0.40 1.01 -0.75 4.63 5.17 2j57H1 ASP 109 HB2 -0.15 0.03 0.16 -0.04 2.71 2.71 2j57H1 ASP 109 HB3 -0.25 0.03 0.04 -0.04 2.70 2.48 2j57H1 TYR 110 H -0.39 0.63 0.34 -0.55 8.29 8.32 2j57H1 TYR 110 HA -0.09 0.18 0.78 -0.75 4.56 4.67 2j57H1 TYR 110 HB2 -0.05 -0.02 -0.28 -0.04 3.06 2.67 2j57H1 TYR 110 HB3 -0.07 0.01 -0.44 -0.04 2.98 2.44 2j57H1 TYR 110 HD2 -0.05 0.02 -0.50 -0.04 7.15 6.58 2j57H1 TYR 110 HE2 0.04 -0.00 -0.26 -0.04 6.85 6.59 2j57H1 VAL 111 H 0.05 0.70 0.27 -0.55 8.24 8.70 2j57H1 VAL 111 HA -0.07 0.33 1.07 -0.75 4.13 4.70 2j57H1 VAL 111 HB 0.02 -0.02 0.05 -0.04 2.12 2.13 2j57H1 VAL 111 HG13 0.02 -0.01 -0.30 -0.04 0.97 0.64 2j57H1 VAL 111 HG23 -0.05 -0.01 -0.18 -0.04 0.95 0.66 2j57H1 GLU 112 H 0.12 0.52 0.25 -0.55 8.60 8.95 2j57H1 GLU 112 HA -0.11 0.33 1.11 -0.75 4.29 4.87 2j57H1 GLU 112 HB2 0.21 -0.04 0.06 -0.04 2.09 2.28 2j57H1 GLU 112 HB3 -0.78 0.03 -0.12 -0.04 1.99 1.08 2j57H1 GLU 112 HG2 -0.11 0.12 0.12 -0.04 2.34 2.43 2j57H1 GLU 112 HG3 0.30 -0.09 -0.14 -0.04 2.34 2.37 2j57H1 VAL 113 H -0.31 0.49 0.29 -0.55 8.24 8.16 2j57H1 VAL 113 HA -0.10 0.25 0.90 -0.75 4.13 4.42 2j57H1 VAL 113 HB -0.18 -0.08 0.04 -0.04 2.12 1.87 2j57H1 VAL 113 HG13 -0.17 0.02 -0.06 -0.04 0.97 0.72 2j57H1 VAL 113 HG23 -0.14 0.00 -0.20 -0.04 0.95 0.57 2j57H1 PHE 114 H 0.16 0.67 0.29 -0.55 8.34 8.91 2j57H1 PHE 114 HA 0.01 0.25 0.85 -0.75 4.62 4.97 2j57H1 PHE 114 HB2 0.01 -0.11 -0.20 -0.04 3.15 2.80 2j57H1 PHE 114 HB3 0.01 0.08 -0.28 -0.04 3.06 2.83 2j57H1 PHE 114 HD2 -0.06 0.09 -0.42 -0.04 7.28 6.85 2j57H1 PHE 114 HE2 -0.37 -0.02 -0.16 -0.04 7.38 6.78 2j57H1 PHE 114 HZ -0.14 0.02 -0.13 -0.04 7.32 7.02 2j57H1 ASP 115 H 0.15 0.56 0.12 -0.55 8.40 8.68 2j57H1 ASP 115 HA 0.12 0.23 0.70 -0.75 4.63 4.93 2j57H1 ASP 115 HB2 0.07 0.12 0.11 -0.04 2.71 2.96 2j57H1 ASP 115 HB3 0.08 -0.16 0.17 -0.04 2.70 2.75 2j57H1 PRO 116 HA 0.10 0.13 0.36 -0.51 4.44 4.52 2j57H1 PRO 116 HB2 0.09 0.03 -0.00 -0.04 2.28 2.36 2j57H1 PRO 116 HB3 0.11 -0.05 -0.17 -0.04 2.02 1.86 2j57H1 PRO 116 HG2 0.07 0.02 -0.00 -0.04 2.03 2.07 2j57H1 PRO 116 HG3 0.08 0.19 -0.29 -0.04 2.03 1.97 2j57H1 PRO 116 HD2 0.09 0.02 0.22 -0.04 3.68 3.98 2j57H1 PRO 116 HD3 0.14 0.27 0.24 -0.04 3.65 4.26 2j57H1 VAL 117 H 0.06 -0.01 -0.23 -0.55 8.24 7.51 2j57H1 VAL 117 HA 0.02 0.35 1.02 -0.75 4.13 4.77 2j57H1 VAL 117 HB 0.02 0.38 -0.02 -0.04 2.12 2.46 2j57H1 VAL 117 HG13 0.03 -0.00 -0.14 -0.04 0.97 0.82 2j57H1 VAL 117 HG23 0.02 -0.04 -0.07 -0.04 0.95 0.83 2j57H1 THR 118 H 0.05 -0.01 0.01 -0.55 8.28 7.78 2j57H1 THR 118 HA 0.02 0.25 0.66 -0.75 4.39 4.58 2j57H1 THR 118 HB 0.03 0.07 0.12 -0.04 4.32 4.50 2j57H1 THR 118 HG23 0.03 0.01 0.01 -0.04 1.22 1.23 2j57H1 LEU 119 H 0.06 0.15 -0.32 -0.55 8.37 7.71 2j57H1 LEU 119 HA 0.09 0.19 0.24 -0.75 4.35 4.12 2j57H1 LEU 119 HB2 -0.01 0.11 0.03 -0.04 1.64 1.73 2j57H1 LEU 119 HB3 -0.09 -0.03 0.11 -0.04 1.64 1.60 2j57H1 LEU 119 HG 0.00 0.01 -0.49 -0.04 1.64 1.11 2j57H1 LEU 119 HD13 -0.06 0.02 -0.07 -0.04 0.93 0.78 2j57H1 LEU 119 HD23 0.01 0.04 -0.13 -0.04 0.89 0.76 2j57H1 LEU 120 H 0.09 -0.10 -0.48 -0.55 8.37 7.33 2j57H1 LEU 120 HA 0.13 0.17 0.63 -0.75 4.35 4.53 2j57H1 LEU 120 HB2 0.06 -0.13 0.02 -0.04 1.64 1.54 2j57H1 LEU 120 HB3 0.05 0.12 0.03 -0.04 1.64 1.80 2j57H1 LEU 120 HG 0.05 0.06 -0.04 -0.04 1.64 1.67 2j57H1 LEU 120 HD13 0.03 -0.01 0.01 -0.04 0.93 0.91 2j57H1 LEU 120 HD23 0.04 0.01 0.01 -0.04 0.89 0.91 2j57H1 PRO 121 HA -0.29 0.24 0.87 -0.51 4.44 4.75 2j57H1 PRO 121 HB2 -0.14 0.00 -0.01 -0.04 2.28 2.10 2j57H1 PRO 121 HB3 -0.20 0.02 0.10 -0.04 2.02 1.90 2j57H1 PRO 121 HG2 0.00 0.00 0.11 -0.04 2.03 2.11 2j57H1 PRO 121 HG3 0.04 0.02 0.07 -0.04 2.03 2.12 2j57H1 PRO 121 HD2 0.08 0.04 0.25 -0.04 3.68 4.01 2j57H1 PRO 121 HD3 0.22 0.17 0.18 -0.04 3.65 4.18 2j57H1 THR 122 H -0.18 0.55 0.23 -0.55 8.28 8.34 2j57H1 THR 122 HA -0.04 0.18 0.87 -0.75 4.39 4.65 2j57H1 THR 122 HB -0.04 0.00 0.10 -0.04 4.32 4.34 2j57H1 THR 122 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.05 2j57H1 ALA 123 H -0.17 0.33 0.21 -0.55 8.40 8.22 2j57H1 ALA 123 HA -0.07 0.13 0.53 -0.75 4.34 4.18 2j57H1 ALA 123 HB3 -0.09 0.02 -0.07 -0.04 1.41 1.22 2j57H1 ASP 124 H -0.04 0.36 0.05 -0.55 8.40 8.22 2j57H1 ASP 124 HA 0.01 0.25 0.75 -0.75 4.63 4.88 2j57H1 ASP 124 HB2 -0.06 0.03 -0.09 -0.04 2.71 2.56 2j57H1 ASP 124 HB3 -0.04 -0.01 0.09 -0.04 2.70 2.70 2j57H1 ILE 125 H 0.07 0.62 0.18 -0.55 8.25 8.57 2j57H1 ILE 125 HA 0.03 0.19 0.83 -0.75 4.18 4.48 2j57H1 ILE 125 HB 0.04 -0.06 0.07 -0.04 1.89 1.90 2j57H1 ILE 125 HG12 0.01 0.18 -0.35 -0.04 1.49 1.29 2j57H1 ILE 125 HG13 -0.01 -0.14 -0.41 -0.04 1.21 0.61 2j57H1 ILE 125 HG23 0.09 0.04 -0.32 -0.04 0.93 0.70 2j57H1 ILE 125 HD13 -0.01 0.01 -0.22 -0.04 0.88 0.62 2j57H1 GLU 126 H 0.02 0.17 0.13 -0.55 8.60 8.38 2j57H1 GLU 126 HA 0.04 0.13 0.67 -0.75 4.29 4.37 2j57H1 GLU 126 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.10 2j57H1 GLU 126 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.02 2j57H1 GLU 126 HG2 -0.06 0.02 -0.17 -0.04 2.34 2.08 2j57H1 GLU 126 HG3 -0.02 0.12 0.10 -0.04 2.34 2.49 2j57H1 LEU 127 H -0.08 0.63 0.21 -0.55 8.37 8.58 2j57H1 LEU 127 HA -0.36 0.15 0.72 -0.75 4.35 4.10 2j57H1 LEU 127 HB2 -0.24 -0.08 -0.04 -0.04 1.64 1.24 2j57H1 LEU 127 HB3 -0.30 0.07 -0.09 -0.04 1.64 1.27 2j57H1 LEU 127 HG -0.14 -0.04 -0.28 -0.04 1.64 1.14 2j57H1 LEU 127 HD13 -0.70 -0.01 -0.22 -0.04 0.93 -0.04 2j57H1 LEU 127 HD23 0.14 0.03 -0.26 -0.04 0.89 0.76 2j57H1 PRO 128 HA -0.13 -0.03 0.35 -0.51 4.44 4.11 2j57H1 PRO 128 HB2 -0.14 0.05 -0.04 -0.04 2.28 2.10 2j57H1 PRO 128 HB3 -0.11 0.02 0.06 -0.04 2.02 1.95 2j57H1 PRO 128 HG2 -0.75 0.03 -0.01 -0.04 2.03 1.26 2j57H1 PRO 128 HG3 -0.29 0.08 -0.01 -0.04 2.03 1.77 2j57H1 PRO 128 HD2 -1.42 0.07 0.14 -0.04 3.68 2.43 2j57H1 PRO 128 HD3 -0.34 0.21 0.03 -0.04 3.65 3.51 2j57H1 ASP 129 H -0.08 0.07 0.18 -0.55 8.40 8.01 2j57H1 ASP 129 HA -0.05 -0.02 0.33 -0.75 4.63 4.14 2j57H1 ASP 129 HB2 -0.07 0.21 -0.34 -0.04 2.71 2.47 2j57H1 ASP 129 HB3 -0.03 0.04 0.14 -0.04 2.70 2.81 2j57H1 ALA 130 H -0.08 0.07 -0.04 -0.55 8.40 7.81 2j57H1 ALA 130 HA -0.09 -0.05 0.32 -0.75 4.34 3.77 2j57H1 ALA 130 HB3 -0.03 0.01 0.01 -0.04 1.41 1.36 2j57H1 PRO 131 HA 0.04 0.29 0.67 -0.51 4.44 4.92 2j57H1 PRO 131 HB2 0.25 -0.04 -0.01 -0.04 2.28 2.43 2j57H1 PRO 131 HB3 0.04 0.05 -0.06 -0.04 2.02 2.01 2j57H1 PRO 131 HG2 0.07 -0.05 -0.25 -0.04 2.03 1.76 2j57H1 PRO 131 HG3 -0.03 0.05 -0.18 -0.04 2.03 1.82 2j57H1 PRO 131 HD2 -0.18 -0.05 -0.06 -0.04 3.68 3.34 2j57H1 PRO 131 HD3 -0.14 0.25 -0.41 -0.04 3.65 3.31 2j57H1 ARG 132 H -0.07 -0.03 -0.33 -0.55 8.46 7.48 2j57H1 ARG 132 HA 0.07 0.13 0.44 -0.75 4.34 4.23 2j57H1 ARG 132 HB2 -0.08 -0.05 -0.09 -0.04 1.90 1.65 2j57H1 ARG 132 HB3 -0.07 0.12 -0.12 -0.04 1.80 1.68 2j57H1 ARG 132 HG2 -0.53 0.02 -0.09 -0.04 1.67 1.02 2j57H1 ARG 132 HG3 -0.36 -0.10 -0.08 -0.04 1.67 1.09 2j57H1 ARG 132 HD2 -0.35 -0.06 -0.15 -0.04 3.22 2.62 2j57H1 ARG 132 HD3 -0.22 0.01 -0.25 -0.04 3.22 2.72 2j57H1 PHE 133 H 0.31 0.35 0.25 -0.55 8.34 8.69 2j57H1 PHE 133 HA 0.10 0.03 0.80 -0.75 4.62 4.79 2j57H1 PHE 133 HB2 0.23 0.04 0.09 -0.04 3.15 3.47 2j57H1 PHE 133 HB3 0.16 0.01 0.22 -0.04 3.06 3.41 2j57H1 PHE 133 HD2 0.17 -0.01 -0.00 -0.04 7.28 7.40 2j57H1 PHE 133 HE2 -0.19 -0.00 -0.06 -0.04 7.38 7.08 2j57H1 PHE 133 HZ -0.47 -0.02 -0.06 -0.04 7.32 6.72 2j57H1 LEU 134 H 0.19 0.17 0.05 -0.55 8.37 8.23 2j57H1 LEU 134 HA -0.25 0.16 0.64 -0.75 4.35 4.14 2j57H1 LEU 134 HB2 0.04 -0.04 0.12 -0.04 1.64 1.72 2j57H1 LEU 134 HB3 -0.15 -0.01 -0.07 -0.04 1.64 1.37 2j57H1 LEU 134 HG 0.08 0.08 -0.13 -0.04 1.64 1.62 2j57H1 LEU 134 HD13 0.35 -0.02 -0.06 -0.04 0.93 1.16 2j57H1 LEU 134 HD23 -0.12 0.01 -0.23 -0.04 0.89 0.51 2j57H1 VAL 135 H -0.43 0.45 0.17 -0.55 8.24 7.89 2j57H1 VAL 135 HA -0.42 0.02 0.71 -0.75 4.13 3.68 2j57H1 VAL 135 HB -1.71 -0.02 -0.37 -0.04 2.12 -0.03 2j57H1 VAL 135 HG13 -0.85 0.08 -0.07 -0.04 0.97 0.08 2j57H1 VAL 135 HG23 -0.55 0.01 0.00 -0.04 0.95 0.37 2j57H1 GLY 136 H 0.03 0.07 0.09 -0.55 8.43 8.08 2j57H1 GLY 136 HA2 0.31 -0.01 0.53 -0.51 4.01 4.33 2j57H1 GLY 136 HA3 0.53 0.02 0.26 -0.51 4.01 4.31 2j57H1 THR 137 H 0.45 0.01 0.14 -0.55 8.28 8.32 2j57H1 THR 137 HA 0.02 0.19 -0.13 -0.75 4.39 3.73 2j57H1 THR 137 HB 0.33 -0.12 0.13 -0.04 4.32 4.62 2j57H1 THR 137 HG23 0.11 0.01 -0.17 -0.04 1.22 1.12 2j57H1 TYR 138 H -0.05 0.21 0.14 -0.55 8.29 8.05 2j57H1 TYR 138 HA -0.24 0.24 0.97 -0.75 4.56 4.78 2j57H1 TYR 138 HB2 -0.09 -0.13 0.22 -0.04 3.06 3.02 2j57H1 TYR 138 HB3 -0.11 0.09 0.14 -0.04 2.98 3.05 2j57H1 TYR 138 HD2 -0.25 0.01 -0.31 -0.04 7.15 6.55 2j57H1 TYR 138 HE2 -0.04 -0.06 -0.10 -0.04 6.85 6.60 2j57H1 PRO 139 HA -0.15 0.11 0.52 -0.51 4.44 4.40 2j57H1 PRO 139 HB2 -0.51 0.04 0.09 -0.04 2.28 1.86 2j57H1 PRO 139 HB3 -0.34 0.03 0.18 -0.04 2.02 1.85 2j57H1 PRO 139 HG2 0.14 0.07 0.18 -0.04 2.03 2.38 2j57H1 PRO 139 HG3 0.09 -0.02 0.12 -0.04 2.03 2.18 2j57H1 PRO 139 HD2 0.14 0.13 0.30 -0.04 3.68 4.21 2j57H1 PRO 139 HD3 0.29 0.26 0.16 -0.04 3.65 4.33 2j57H1 TRP 140 H 0.17 0.13 -0.23 -0.55 7.97 7.49 2j57H1 TRP 140 HA 0.02 0.35 0.95 -0.75 4.62 5.18 2j57H1 TRP 140 HB2 0.04 0.03 0.07 -0.04 3.23 3.33 2j57H1 TRP 140 HB3 -0.48 -0.01 0.15 -0.04 3.23 2.84 2j57H1 TRP 140 HD1 0.07 0.15 0.03 -0.04 7.22 7.43 2j57H1 TRP 140 HE1 0.14 -0.05 0.13 -0.04 10.20 10.38 2j57H1 TRP 140 HE3 0.01 0.27 0.18 -0.04 7.59 8.02 2j57H1 TRP 140 HZ2 0.14 0.02 0.19 -0.04 7.44 7.75 2j57H1 TRP 140 HZ3 0.25 0.01 0.14 -0.04 7.13 7.49 2j57H1 TRP 140 HH2 0.17 -0.11 0.12 -0.04 7.19 7.33 2j57H1 MET 141 H 0.10 0.36 -0.24 -0.55 8.47 8.15 2j57H1 MET 141 HA 0.08 -0.01 0.72 -0.75 4.52 4.55 2j57H1 MET 141 HB2 0.04 0.25 0.20 -0.04 2.15 2.59 2j57H1 MET 141 HB3 0.12 -0.01 0.15 -0.04 2.03 2.25 2j57H1 MET 141 HG2 0.08 -0.00 0.08 -0.04 2.63 2.74 2j57H1 MET 141 HG3 -0.00 0.05 0.08 -0.04 2.56 2.65 2j57H1 MET 141 HE3 -0.12 0.03 0.01 -0.04 2.10 1.98 2j57H1 THR 142 H -0.02 0.50 -0.06 -0.55 8.28 8.14 2j57H1 THR 142 HA 0.10 0.19 0.85 -0.75 4.39 4.78 2j57H1 THR 142 HB -0.01 0.04 0.02 -0.04 4.32 4.32 2j57H1 THR 142 HG23 0.06 -0.03 -0.17 -0.04 1.22 1.05 2j57H1 SER 143 H 0.06 0.69 0.31 -0.55 8.46 8.98 2j57H1 SER 143 HA -0.01 0.13 1.06 -0.75 4.49 4.92 2j57H1 SER 143 HB2 0.16 -0.11 -0.03 -0.04 3.95 3.93 2j57H1 SER 143 HB3 0.48 0.03 0.10 -0.04 3.93 4.50 2j57H1 LEU 144 H 0.10 0.12 0.18 -0.55 8.37 8.21 2j57H1 LEU 144 HA 0.15 0.23 0.94 -0.75 4.35 4.91 2j57H1 LEU 144 HB2 0.13 -0.03 0.08 -0.04 1.64 1.78 2j57H1 LEU 144 HB3 0.17 0.03 0.09 -0.04 1.64 1.89 2j57H1 LEU 144 HG 0.07 -0.02 -0.01 -0.04 1.64 1.63 2j57H1 LEU 144 HD13 -0.05 -0.00 -0.20 -0.04 0.93 0.64 2j57H1 LEU 144 HD23 0.27 0.01 -0.16 -0.04 0.89 0.98 2j57H1 THR 145 H 0.16 0.41 0.22 -0.55 8.28 8.52 2j57H1 THR 145 HA 0.20 0.26 0.66 -0.75 4.39 4.76 2j57H1 THR 145 HB 0.14 -0.01 -0.10 -0.04 4.32 4.32 2j57H1 THR 145 HG23 0.19 0.09 -0.02 -0.04 1.22 1.43 2j57H1 PRO 146 HA 0.11 0.08 0.32 -0.51 4.44 4.44 2j57H1 PRO 146 HB2 0.08 -0.01 -0.05 -0.04 2.28 2.26 2j57H1 PRO 146 HB3 0.08 0.07 0.01 -0.04 2.02 2.14 2j57H1 PRO 146 HG2 0.12 0.22 -0.38 -0.04 2.03 1.95 2j57H1 PRO 146 HG3 0.14 0.14 -0.11 -0.04 2.03 2.16 2j57H1 PRO 146 HD2 0.13 -0.05 -0.19 -0.04 3.68 3.53 2j57H1 PRO 146 HD3 0.18 0.22 -0.05 -0.04 3.65 3.96 2j57H1 ASP 147 H 0.10 0.05 -0.32 -0.55 8.40 7.68 2j57H1 ASP 147 HA 0.08 0.24 0.76 -0.75 4.63 4.96 2j57H1 ASP 147 HB2 0.07 0.05 0.13 -0.04 2.71 2.91 2j57H1 ASP 147 HB3 0.06 0.05 0.04 -0.04 2.70 2.81 2j57H1 GLY 148 H 0.14 0.57 -0.34 -0.55 8.43 8.26 2j57H1 GLY 148 HA2 0.26 0.08 0.28 -0.51 4.01 4.12 2j57H1 GLY 148 HA3 0.33 0.06 0.39 -0.51 4.01 4.28 2j57H1 LYS 149 H 0.11 0.00 -0.30 -0.55 8.42 7.68 2j57H1 LYS 149 HA 0.02 0.20 0.38 -0.75 4.32 4.17 2j57H1 LYS 149 HB2 0.06 -0.00 0.01 -0.04 1.87 1.89 2j57H1 LYS 149 HB3 0.03 -0.07 0.11 -0.04 1.79 1.81 2j57H1 LYS 149 HG2 0.03 0.04 -0.06 -0.04 1.46 1.42 2j57H1 LYS 149 HG3 0.06 0.13 -0.17 -0.04 1.46 1.44 2j57H1 LYS 149 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 2j57H1 LYS 149 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 2j57H1 LYS 149 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2j57H1 LYS 149 HE3 0.04 0.07 -0.01 -0.04 2.99 3.05 2j57H1 THR 150 H 0.11 0.04 -0.08 -0.55 8.28 7.79 2j57H1 THR 150 HA 0.06 0.28 1.03 -0.75 4.39 5.00 2j57H1 THR 150 HB 0.13 -0.09 0.05 -0.04 4.32 4.38 2j57H1 THR 150 HG23 0.11 0.03 -0.21 -0.04 1.22 1.11 2j57H1 LEU 151 H 0.07 0.63 0.30 -0.55 8.37 8.82 2j57H1 LEU 151 HA 0.10 0.25 0.79 -0.75 4.35 4.74 2j57H1 LEU 151 HB2 0.11 -0.04 -0.14 -0.04 1.64 1.53 2j57H1 LEU 151 HB3 0.10 -0.05 0.00 -0.04 1.64 1.65 2j57H1 LEU 151 HG 0.10 0.07 -0.24 -0.04 1.64 1.54 2j57H1 LEU 151 HD13 0.08 -0.01 -0.28 -0.04 0.93 0.68 2j57H1 LEU 151 HD23 0.19 -0.00 -0.47 -0.04 0.89 0.56 2j57H1 LEU 152 H 0.05 0.77 0.27 -0.55 8.37 8.92 2j57H1 LEU 152 HA -0.13 0.50 0.94 -0.75 4.35 4.91 2j57H1 LEU 152 HB2 -0.17 -0.01 0.03 -0.04 1.64 1.44 2j57H1 LEU 152 HB3 -0.40 0.03 -0.05 -0.04 1.64 1.17 2j57H1 LEU 152 HG -0.00 -0.12 -0.28 -0.04 1.64 1.19 2j57H1 LEU 152 HD13 -0.17 0.01 -0.20 -0.04 0.93 0.52 2j57H1 LEU 152 HD23 -0.18 0.02 -0.13 -0.04 0.89 0.56 2j57H1 PHE 153 H -0.36 0.39 0.25 -0.55 8.34 8.06 2j57H1 PHE 153 HA 0.02 0.26 1.03 -0.75 4.62 5.17 2j57H1 PHE 153 HB2 0.03 0.09 0.11 -0.04 3.15 3.34 2j57H1 PHE 153 HB3 0.01 -0.06 -0.08 -0.04 3.06 2.89 2j57H1 PHE 153 HD2 0.03 0.12 -0.32 -0.04 7.28 7.07 2j57H1 PHE 153 HE2 0.11 0.10 -0.30 -0.04 7.38 7.25 2j57H1 PHE 153 HZ 0.01 0.02 -0.18 -0.04 7.32 7.14 2j57H1 TYR 154 H 0.32 0.65 0.36 -0.55 8.29 9.07 2j57H1 TYR 154 HA -0.05 0.15 0.79 -0.75 4.56 4.70 2j57H1 TYR 154 HB2 0.08 -0.02 0.15 -0.04 3.06 3.23 2j57H1 TYR 154 HB3 0.21 -0.03 0.23 -0.04 2.98 3.34 2j57H1 TYR 154 HD2 0.12 -0.04 -0.08 -0.04 7.15 7.11 2j57H1 TYR 154 HE2 -0.10 0.02 -0.04 -0.04 6.85 6.68 2j57H1 GLN 155 H -0.60 0.81 0.46 -0.55 8.47 8.59 2j57H1 GLN 155 HA -0.08 0.16 0.99 -0.75 4.36 4.68 2j57H1 GLN 155 HB2 0.03 0.16 0.05 -0.04 2.15 2.34 2j57H1 GLN 155 HB3 -0.23 -0.10 0.06 -0.04 2.02 1.71 2j57H1 GLN 155 HG2 -0.19 0.00 -0.66 -0.04 2.40 1.52 2j57H1 GLN 155 HG3 -0.03 0.07 -0.00 -0.04 2.39 2.39 2j57H1 GLN 155 HE21 -0.07 -0.13 -0.17 -0.04 6.97 6.55 2j57H1 GLN 155 HE22 -0.14 0.45 -0.23 -0.04 7.69 7.73 2j57H1 PHE 156 H -0.11 0.12 0.08 -0.55 8.34 7.88 2j57H1 PHE 156 HA -0.35 0.12 0.43 -0.75 4.62 4.06 2j57H1 PHE 156 HB2 -1.62 -0.00 -0.01 -0.04 3.15 1.47 2j57H1 PHE 156 HB3 -0.52 -0.04 0.12 -0.04 3.06 2.58 2j57H1 PHE 156 HD2 0.02 0.00 -0.08 -0.04 7.28 7.18 2j57H1 PHE 156 HE2 0.14 -0.02 -0.07 -0.04 7.38 7.39 2j57H1 PHE 156 HZ 0.09 -0.03 -0.05 -0.04 7.32 7.29 2j57H1 SER 157 H 0.02 0.12 0.10 -0.55 8.46 8.14 2j57H1 SER 157 HA -0.24 0.13 0.49 -0.75 4.49 4.12 2j57H1 SER 157 HB2 0.10 0.00 -0.05 -0.04 3.95 3.97 2j57H1 SER 157 HB3 0.16 0.01 0.07 -0.04 3.93 4.13 2j57H1 PRO 158 HA -0.08 0.01 0.35 -0.51 4.44 4.21 2j57H1 PRO 158 HB2 -0.05 0.01 0.00 -0.04 2.28 2.21 2j57H1 PRO 158 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.03 2j57H1 PRO 158 HG2 -0.05 0.04 -0.00 -0.04 2.03 1.98 2j57H1 PRO 158 HG3 -0.02 -0.01 0.05 -0.04 2.03 2.01 2j57H1 PRO 158 HD2 -0.04 0.17 0.39 -0.04 3.68 4.16 2j57H1 PRO 158 HD3 -0.01 0.07 0.09 -0.04 3.65 3.75 2j57H1 ALA 159 H -0.14 0.32 -0.28 -0.55 8.40 7.76 2j57H1 ALA 159 HA -0.17 0.15 0.77 -0.75 4.34 4.34 2j57H1 ALA 159 HB3 -0.09 -0.01 -0.12 -0.04 1.41 1.16 2j57H1 PRO 160 HA -0.32 0.32 0.70 -0.51 4.44 4.63 2j57H1 PRO 160 HB2 -0.08 0.13 0.00 -0.04 2.28 2.29 2j57H1 PRO 160 HB3 -0.11 -0.06 0.20 -0.04 2.02 2.01 2j57H1 PRO 160 HG2 -0.08 0.15 0.15 -0.04 2.03 2.21 2j57H1 PRO 160 HG3 -0.08 -0.15 -0.08 -0.04 2.03 1.67 2j57H1 PRO 160 HD2 -0.12 -0.00 0.24 -0.04 3.68 3.76 2j57H1 PRO 160 HD3 -0.17 0.11 0.18 -0.04 3.65 3.73 2j57H1 ALA 161 H -0.45 0.62 0.48 -0.55 8.40 8.50 2j57H1 ALA 161 HA -0.12 0.17 0.82 -0.75 4.34 4.46 2j57H1 ALA 161 HB3 -0.14 -0.03 -0.25 -0.04 1.41 0.95 2j57H1 VAL 162 H -0.13 0.72 0.26 -0.55 8.24 8.54 2j57H1 VAL 162 HA -0.31 0.26 1.01 -0.75 4.13 4.33 2j57H1 VAL 162 HB -0.05 -0.03 0.02 -0.04 2.12 2.01 2j57H1 VAL 162 HG13 -0.54 -0.01 -0.25 -0.04 0.97 0.14 2j57H1 VAL 162 HG23 0.06 -0.00 -0.27 -0.04 0.95 0.70 2j57H1 GLY 163 H -1.00 0.58 0.23 -0.55 8.43 7.70 2j57H1 GLY 163 HA2 -0.28 0.07 0.73 -0.51 4.01 4.02 2j57H1 GLY 163 HA3 -1.18 0.01 0.27 -0.51 4.01 2.61 2j57H1 VAL 164 H -0.32 0.76 0.41 -0.55 8.24 8.55 2j57H1 VAL 164 HA -0.19 0.22 1.02 -0.75 4.13 4.43 2j57H1 VAL 164 HB -0.34 -0.11 0.23 -0.04 2.12 1.85 2j57H1 VAL 164 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.70 2j57H1 VAL 164 HG23 -0.60 0.04 -0.11 -0.04 0.95 0.24 2j57H1 VAL 165 H 0.01 0.85 0.31 -0.55 8.24 8.85 2j57H1 VAL 165 HA 0.01 0.10 1.10 -0.75 4.13 4.59 2j57H1 VAL 165 HB 0.14 -0.03 0.05 -0.04 2.12 2.23 2j57H1 VAL 165 HG13 0.11 -0.01 -0.33 -0.04 0.97 0.69 2j57H1 VAL 165 HG23 0.42 0.01 -0.28 -0.04 0.95 1.07 2j57H1 ASP 166 H -0.01 0.77 0.28 -0.55 8.40 8.89 2j57H1 ASP 166 HA 0.01 0.12 0.72 -0.75 4.63 4.72 2j57H1 ASP 166 HB2 -0.02 0.04 0.07 -0.04 2.71 2.76 2j57H1 ASP 166 HB3 -0.01 0.16 0.24 -0.04 2.70 3.05 2j57H1 LEU 167 H -0.01 0.46 0.27 -0.55 8.37 8.55 2j57H1 LEU 167 HA -0.06 0.07 0.48 -0.75 4.35 4.08 2j57H1 LEU 167 HB2 -0.13 0.09 -0.08 -0.04 1.64 1.49 2j57H1 LEU 167 HB3 -0.26 0.00 -0.10 -0.04 1.64 1.24 2j57H1 LEU 167 HG 0.01 -0.04 -0.22 -0.04 1.64 1.35 2j57H1 LEU 167 HD13 -0.02 0.04 -0.27 -0.04 0.93 0.64 2j57H1 LEU 167 HD23 -0.02 -0.01 -0.26 -0.04 0.89 0.56 2j57H1 GLU 168 H -0.04 0.29 0.10 -0.55 8.60 8.42 2j57H1 GLU 168 HA -0.07 0.13 0.51 -0.75 4.29 4.11 2j57H1 GLU 168 HB2 -0.02 -0.01 0.14 -0.04 2.09 2.16 2j57H1 GLU 168 HB3 -0.01 -0.04 0.10 -0.04 1.99 2.00 2j57H1 GLU 168 HG2 -0.02 0.04 -0.03 -0.04 2.34 2.30 2j57H1 GLU 168 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 2j57H1 GLY 169 H -0.02 0.02 -0.21 -0.55 8.43 7.68 2j57H1 GLY 169 HA2 -0.01 0.17 0.64 -0.51 4.01 4.29 2j57H1 GLY 169 HA3 -0.01 -0.03 0.22 -0.51 4.01 3.69 2j57H1 LYS 170 H -0.03 0.03 -0.58 -0.55 8.42 7.28 2j57H1 LYS 170 HA -0.02 -0.00 0.28 -0.75 4.32 3.81 2j57H1 LYS 170 HB2 -0.02 0.13 -0.18 -0.04 1.87 1.76 2j57H1 LYS 170 HB3 -0.02 -0.09 0.13 -0.04 1.79 1.76 2j57H1 LYS 170 HG2 -0.06 0.05 -0.04 -0.04 1.46 1.37 2j57H1 LYS 170 HG3 -0.04 0.07 -0.32 -0.04 1.46 1.12 2j57H1 LYS 170 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 2j57H1 LYS 170 HD3 -0.05 -0.08 0.09 -0.04 1.68 1.60 2j57H1 LYS 170 HE2 -0.07 -0.02 -0.02 -0.04 2.99 2.84 2j57H1 LYS 170 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.90 2j57H1 ALA 171 H 0.01 0.47 0.03 -0.55 8.40 8.37 2j57H1 ALA 171 HA 0.06 0.05 0.69 -0.75 4.34 4.39 2j57H1 ALA 171 HB3 0.02 0.04 -0.06 -0.04 1.41 1.36 2j57H1 PHE 172 H 0.20 0.18 0.15 -0.55 8.34 8.32 2j57H1 PHE 172 HA 0.04 0.01 0.72 -0.75 4.62 4.64 2j57H1 PHE 172 HB2 0.04 0.11 0.12 -0.04 3.15 3.39 2j57H1 PHE 172 HB3 0.02 -0.01 0.16 -0.04 3.06 3.19 2j57H1 PHE 172 HD2 0.09 -0.01 -0.18 -0.04 7.28 7.14 2j57H1 PHE 172 HE2 0.08 -0.04 -0.19 -0.04 7.38 7.19 2j57H1 PHE 172 HZ -0.00 -0.06 -0.36 -0.04 7.32 6.86 2j57H1 LYS 173 H -0.78 0.69 0.39 -0.55 8.42 8.17 2j57H1 LYS 173 HA -0.23 0.12 0.71 -0.75 4.32 4.16 2j57H1 LYS 173 HB2 -0.33 0.03 0.20 -0.04 1.87 1.72 2j57H1 LYS 173 HB3 -0.19 0.02 0.00 -0.04 1.79 1.58 2j57H1 LYS 173 HG2 -0.13 -0.01 -0.15 -0.04 1.46 1.13 2j57H1 LYS 173 HG3 -0.09 -0.05 -0.11 -0.04 1.46 1.16 2j57H1 LYS 173 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.54 2j57H1 LYS 173 HD3 -0.08 0.04 -0.02 -0.04 1.68 1.59 2j57H1 LYS 173 HE2 -0.05 0.06 -0.23 -0.04 2.99 2.73 2j57H1 LYS 173 HE3 -0.02 -0.08 -0.06 -0.04 2.99 2.78 2j57H1 ARG 174 H -0.76 0.33 0.34 -0.55 8.46 7.82 2j57H1 ARG 174 HA -0.20 0.08 0.53 -0.75 4.34 4.00 2j57H1 ARG 174 HB2 -0.08 0.02 0.07 -0.04 1.90 1.88 2j57H1 ARG 174 HB3 -0.13 0.13 -0.17 -0.04 1.80 1.59 2j57H1 ARG 174 HG2 -0.23 -0.12 -0.12 -0.04 1.67 1.17 2j57H1 ARG 174 HG3 -0.16 0.06 -0.43 -0.04 1.67 1.10 2j57H1 ARG 174 HD2 -0.05 -0.06 -0.09 -0.04 3.22 2.98 2j57H1 ARG 174 HD3 -0.07 0.02 -0.11 -0.04 3.22 3.02 2j57H1 MET 175 H 0.10 0.15 0.11 -0.55 8.47 8.28 2j57H1 MET 175 HA -0.07 0.12 0.72 -0.75 4.52 4.54 2j57H1 MET 175 HB2 0.04 -0.04 0.08 -0.04 2.15 2.18 2j57H1 MET 175 HB3 -0.03 0.07 -0.19 -0.04 2.03 1.84 2j57H1 MET 175 HG2 0.25 -0.05 -0.06 -0.04 2.63 2.73 2j57H1 MET 175 HG3 0.05 0.06 -0.09 -0.04 2.56 2.53 2j57H1 MET 175 HE3 -0.14 0.03 -0.25 -0.04 2.10 1.70 2j57H1 LEU 176 H -0.19 1.07 0.29 -0.55 8.37 8.99 2j57H1 LEU 176 HA -0.08 0.14 0.98 -0.75 4.35 4.63 2j57H1 LEU 176 HB2 -0.08 -0.06 0.07 -0.04 1.64 1.52 2j57H1 LEU 176 HB3 -0.05 0.06 -0.04 -0.04 1.64 1.57 2j57H1 LEU 176 HG -0.36 -0.00 -0.11 -0.04 1.64 1.13 2j57H1 LEU 176 HD13 -0.70 -0.01 -0.15 -0.04 0.93 0.02 2j57H1 LEU 176 HD23 -0.16 0.01 -0.14 -0.04 0.89 0.56 2j57H1 ASP 177 H -0.04 0.10 0.08 -0.55 8.40 8.00 2j57H1 ASP 177 HA -0.06 0.18 0.60 -0.75 4.63 4.59 2j57H1 ASP 177 HB2 -0.03 -0.07 0.12 -0.04 2.71 2.69 2j57H1 ASP 177 HB3 -0.03 0.06 0.02 -0.04 2.70 2.71 2j57H1 VAL 178 H -0.05 0.59 0.23 -0.55 8.24 8.46 2j57H1 VAL 178 HA -0.02 0.14 0.77 -0.75 4.13 4.27 2j57H1 VAL 178 HB 0.02 -0.05 -0.07 -0.04 2.12 1.98 2j57H1 VAL 178 HG13 0.10 0.01 -0.37 -0.04 0.97 0.66 2j57H1 VAL 178 HG23 0.04 0.06 -0.32 -0.04 0.95 0.69 2j57H1 PRO 179 HA 0.01 0.10 0.46 -0.51 4.44 4.49 2j57H1 PRO 179 HB2 0.07 -0.00 -0.15 -0.04 2.28 2.15 2j57H1 PRO 179 HB3 0.11 -0.01 0.07 -0.04 2.02 2.15 2j57H1 PRO 179 HG2 -0.06 0.01 -0.09 -0.04 2.03 1.85 2j57H1 PRO 179 HG3 0.05 0.05 -0.02 -0.04 2.03 2.06 2j57H1 PRO 179 HD2 -0.04 0.10 -0.03 -0.04 3.68 3.67 2j57H1 PRO 179 HD3 -0.04 0.15 0.07 -0.04 3.65 3.79 2j57H1 ASP 180 H 0.02 0.07 0.10 -0.55 8.40 8.04 2j57H1 ASP 180 HA -0.11 0.24 0.69 -0.75 4.63 4.70 2j57H1 ASP 180 HB2 0.07 -0.10 0.26 -0.04 2.71 2.89 2j57H1 ASP 180 HB3 0.15 0.03 0.14 -0.04 2.70 2.98 2j57H1 CYS 181 H -0.34 0.65 0.20 -0.55 8.50 8.46 2j57H1 CYS 181 HA -0.06 0.12 0.82 -0.75 4.58 4.70 2j57H1 CYS 181 HB2 -0.00 0.09 -0.32 -0.04 2.97 2.70 2j57H1 CYS 181 HB3 0.08 -0.01 -0.47 -0.04 2.97 2.53 2j57H1 TYR 182 H 0.25 0.74 0.35 -0.55 8.29 9.08 2j57H1 TYR 182 HA -0.49 0.11 0.76 -0.75 4.56 4.18 2j57H1 TYR 182 HB2 0.28 0.03 0.00 -0.04 3.06 3.33 2j57H1 TYR 182 HB3 -0.14 -0.03 0.03 -0.04 2.98 2.80 2j57H1 TYR 182 HD2 0.07 0.10 -0.04 -0.04 7.15 7.23 2j57H1 TYR 182 HE2 0.28 -0.02 -0.12 -0.04 6.85 6.94 2j57H1 HIS 183 H -0.33 0.07 0.11 -0.55 8.41 7.71 2j57H1 HIS 183 HA -0.01 0.09 0.26 -0.75 4.63 4.22 2j57H1 HIS 183 HB2 0.32 0.07 0.18 -0.04 3.26 3.80 2j57H1 HIS 183 HB3 -0.44 0.02 0.03 -0.04 3.20 2.76 2j57H1 HIS 183 HD2 0.15 -0.15 -0.08 -0.04 6.97 6.85 2j57H1 HIS 183 HE1 0.27 -0.02 -0.05 -0.04 7.75 7.91 2j57H1 ILE 184 H -0.27 0.76 0.26 -0.55 8.25 8.45 2j57H1 ILE 184 HA 0.03 0.26 0.88 -0.75 4.18 4.59 2j57H1 ILE 184 HB -0.03 0.02 -0.09 -0.04 1.89 1.74 2j57H1 ILE 184 HG12 -0.04 0.08 -0.35 -0.04 1.49 1.14 2j57H1 ILE 184 HG13 0.03 -0.17 -0.62 -0.04 1.21 0.41 2j57H1 ILE 184 HG23 -0.37 -0.03 -0.28 -0.04 0.93 0.21 2j57H1 ILE 184 HD13 -0.04 -0.00 -0.40 -0.04 0.88 0.39 2j57H1 PHE 185 H 0.14 0.79 0.20 -0.55 8.34 8.91 2j57H1 PHE 185 HA -0.21 0.20 0.84 -0.75 4.62 4.69 2j57H1 PHE 185 HB2 -0.36 -0.10 0.10 -0.04 3.15 2.75 2j57H1 PHE 185 HB3 -1.80 -0.01 -0.05 -0.04 3.06 1.17 2j57H1 PHE 185 HD2 -0.74 0.00 -0.26 -0.04 7.28 6.25 2j57H1 PHE 185 HE2 -0.24 0.01 -0.20 -0.04 7.38 6.91 2j57H1 PHE 185 HZ -0.74 0.04 -0.14 -0.04 7.32 6.43 2j57H1 PRO 186 HA 0.39 0.11 0.62 -0.51 4.44 5.05 2j57H1 PRO 186 HB2 0.29 -0.01 0.07 -0.04 2.28 2.59 2j57H1 PRO 186 HB3 0.27 0.03 0.02 -0.04 2.02 2.29 2j57H1 PRO 186 HG2 0.27 0.14 -0.27 -0.04 2.03 2.13 2j57H1 PRO 186 HG3 0.14 -0.01 -0.20 -0.04 2.03 1.93 2j57H1 PRO 186 HD2 0.50 0.07 0.19 -0.04 3.68 4.41 2j57H1 PRO 186 HD3 0.32 0.39 0.11 -0.04 3.65 4.43 2j57H1 THR 187 H 0.26 0.61 0.43 -0.55 8.28 9.04 2j57H1 THR 187 HA 0.23 0.22 1.02 -0.75 4.39 5.10 2j57H1 THR 187 HB 0.16 0.01 0.09 -0.04 4.32 4.54 2j57H1 THR 187 HG23 0.24 0.02 -0.14 -0.04 1.22 1.31 2j57H1 ALA 188 H 0.17 0.36 0.35 -0.55 8.40 8.74 2j57H1 ALA 188 HA 0.08 0.17 0.65 -0.75 4.34 4.49 2j57H1 ALA 188 HB3 0.04 0.03 -0.01 -0.04 1.41 1.42 2j57H1 PRO 189 HA 0.09 -0.01 0.45 -0.51 4.44 4.45 2j57H1 PRO 189 HB2 -0.03 0.09 0.03 -0.04 2.28 2.34 2j57H1 PRO 189 HB3 0.03 -0.00 0.10 -0.04 2.02 2.11 2j57H1 PRO 189 HG2 0.01 0.09 0.08 -0.04 2.03 2.17 2j57H1 PRO 189 HG3 0.04 -0.02 0.09 -0.04 2.03 2.09 2j57H1 PRO 189 HD2 0.00 0.14 0.20 -0.04 3.68 3.98 2j57H1 PRO 189 HD3 0.04 0.17 0.24 -0.04 3.65 4.06 2j57H1 ASP 190 H -0.07 0.04 -0.32 -0.55 8.40 7.50 2j57H1 ASP 190 HA -0.64 0.29 0.98 -0.75 4.63 4.51 2j57H1 ASP 190 HB2 -1.04 0.28 0.28 -0.04 2.71 2.19 2j57H1 ASP 190 HB3 -0.50 -0.02 -0.21 -0.04 2.70 1.94 2j57H1 THR 191 H 0.07 0.21 -0.07 -0.55 8.28 7.94 2j57H1 THR 191 HA -0.08 0.38 1.01 -0.75 4.39 4.95 2j57H1 THR 191 HB 0.05 -0.12 0.02 -0.04 4.32 4.23 2j57H1 THR 191 HG23 -0.14 0.03 -0.09 -0.04 1.22 0.99 2j57H1 PHE 192 H -0.41 0.71 0.34 -0.55 8.34 8.43 2j57H1 PHE 192 HA 0.18 0.15 0.60 -0.75 4.62 4.79 2j57H1 PHE 192 HB2 0.14 -0.03 -0.31 -0.04 3.15 2.91 2j57H1 PHE 192 HB3 0.16 0.01 -0.28 -0.04 3.06 2.91 2j57H1 PHE 192 HD2 0.19 0.04 -0.41 -0.04 7.28 7.06 2j57H1 PHE 192 HE2 0.01 0.02 -0.25 -0.04 7.38 7.11 2j57H1 PHE 192 HZ -0.05 0.01 -0.21 -0.04 7.32 7.03 2j57H1 PHE 193 H 0.51 0.47 0.20 -0.55 8.34 8.97 2j57H1 PHE 193 HA 0.04 0.39 1.07 -0.75 4.62 5.36 2j57H1 PHE 193 HB2 0.12 0.02 0.06 -0.04 3.15 3.31 2j57H1 PHE 193 HB3 0.13 0.01 -0.01 -0.04 3.06 3.15 2j57H1 PHE 193 HD2 0.02 0.04 -0.19 -0.04 7.28 7.11 2j57H1 PHE 193 HE2 -0.03 -0.02 -0.18 -0.04 7.38 7.11 2j57H1 PHE 193 HZ -0.04 0.06 -0.45 -0.04 7.32 6.84 2j57H1 MET 194 H 0.31 0.47 0.35 -0.55 8.47 9.06 2j57H1 MET 194 HA 0.40 0.33 0.62 -0.75 4.52 5.12 2j57H1 MET 194 HB2 0.16 -0.18 -0.16 -0.04 2.15 1.92 2j57H1 MET 194 HB3 0.22 0.05 -0.16 -0.04 2.03 2.10 2j57H1 MET 194 HG2 0.43 0.19 -0.28 -0.04 2.63 2.93 2j57H1 MET 194 HG3 0.21 -0.05 -0.41 -0.04 2.56 2.26 2j57H1 MET 194 HE3 0.24 0.05 -0.35 -0.04 2.10 2.00 2j57H1 HIS 195 H 0.60 0.90 0.31 -0.55 8.41 9.67 2j57H1 HIS 195 HA 0.34 0.14 1.08 -0.75 4.63 5.44 2j57H1 HIS 195 HB2 0.52 -0.03 -0.03 -0.04 3.26 3.68 2j57H1 HIS 195 HB3 0.63 0.10 0.11 -0.04 3.20 3.98 2j57H1 HIS 195 HD2 0.25 -0.00 -0.12 -0.04 6.97 7.05 2j57H1 HIS 195 HE1 -0.12 -0.02 -0.08 -0.04 7.75 7.50 2j57H1 CYS 196 H -0.19 0.57 0.27 -0.55 8.50 8.59 2j57H1 CYS 196 HA 0.08 0.20 0.71 -0.75 4.58 4.82 2j57H1 CYS 196 HB2 0.08 -0.08 0.04 -0.04 2.97 2.96 2j57H1 CYS 196 HB3 0.11 -0.02 0.01 -0.04 2.97 3.03 2j57H1 ARG 197 H 0.19 0.72 0.35 -0.55 8.46 9.17 2j57H1 ARG 197 HA 0.10 0.09 0.44 -0.75 4.34 4.21 2j57H1 ARG 197 HB2 0.26 0.07 0.17 -0.04 1.90 2.35 2j57H1 ARG 197 HB3 0.10 -0.06 0.15 -0.04 1.80 1.95 2j57H1 ARG 197 HG2 0.05 -0.01 -0.07 -0.04 1.67 1.60 2j57H1 ARG 197 HG3 0.09 0.02 0.10 -0.04 1.67 1.84 2j57H1 ARG 197 HD2 0.12 0.02 0.04 -0.04 3.22 3.35 2j57H1 ARG 197 HD3 0.07 -0.03 0.01 -0.04 3.22 3.22 2j57H1 ASP 198 H -0.01 -0.00 -0.43 -0.55 8.40 7.41 2j57H1 ASP 198 HA -0.07 0.19 0.51 -0.75 4.63 4.50 2j57H1 ASP 198 HB2 -0.08 0.02 0.12 -0.04 2.71 2.73 2j57H1 ASP 198 HB3 -0.04 -0.01 0.02 -0.04 2.70 2.63 2j57H1 GLY 199 H -0.19 0.56 -0.13 -0.55 8.43 8.12 2j57H1 GLY 199 HA2 -0.46 0.09 0.30 -0.51 4.01 3.44 2j57H1 GLY 199 HA3 -0.73 0.19 0.60 -0.51 4.01 3.56 2j57H1 SER 200 H -0.03 -0.06 -0.15 -0.55 8.46 7.67 2j57H1 SER 200 HA 0.23 0.30 0.77 -0.75 4.49 5.04 2j57H1 SER 200 HB2 0.25 0.19 0.01 -0.04 3.95 4.36 2j57H1 SER 200 HB3 0.08 -0.03 -0.12 -0.04 3.93 3.81 2j57H1 LEU 201 H 0.40 0.17 0.18 -0.55 8.37 8.57 2j57H1 LEU 201 HA 0.34 0.26 1.01 -0.75 4.35 5.21 2j57H1 LEU 201 HB2 0.29 -0.09 0.06 -0.04 1.64 1.85 2j57H1 LEU 201 HB3 0.36 0.11 0.06 -0.04 1.64 2.13 2j57H1 LEU 201 HG 0.21 -0.03 -0.09 -0.04 1.64 1.69 2j57H1 LEU 201 HD13 -0.26 -0.01 -0.11 -0.04 0.93 0.51 2j57H1 LEU 201 HD23 0.44 0.02 -0.10 -0.04 0.89 1.21 2j57H1 ALA 202 H 0.15 0.53 0.14 -0.55 8.40 8.67 2j57H1 ALA 202 HA -0.24 0.18 0.82 -0.75 4.34 4.34 2j57H1 ALA 202 HB3 -0.31 0.00 -0.13 -0.04 1.41 0.94 2j57H1 LYS 203 H -0.23 0.71 0.25 -0.55 8.42 8.60 2j57H1 LYS 203 HA -1.07 0.18 0.80 -0.75 4.32 3.47 2j57H1 LYS 203 HB2 -0.57 -0.05 0.06 -0.04 1.87 1.28 2j57H1 LYS 203 HB3 -0.29 -0.02 0.23 -0.04 1.79 1.66 2j57H1 LYS 203 HG2 -0.54 -0.00 -0.13 -0.04 1.46 0.74 2j57H1 LYS 203 HG3 -1.08 0.05 -0.03 -0.04 1.46 0.36 2j57H1 LYS 203 HD2 -0.10 -0.05 0.02 -0.04 1.69 1.52 2j57H1 LYS 203 HD3 -0.18 -0.07 -0.05 -0.04 1.68 1.34 2j57H1 LYS 203 HE2 -0.12 -0.08 -0.05 -0.04 2.99 2.70 2j57H1 LYS 203 HE3 -0.02 0.50 0.10 -0.04 2.99 3.53 2j57H1 VAL 204 H -0.69 0.66 0.27 -0.55 8.24 7.93 2j57H1 VAL 204 HA -0.31 0.26 0.94 -0.75 4.13 4.26 2j57H1 VAL 204 HB -1.67 -0.04 0.02 -0.04 2.12 0.39 2j57H1 VAL 204 HG13 -0.17 -0.00 -0.27 -0.04 0.97 0.50 2j57H1 VAL 204 HG23 -0.35 0.02 -0.31 -0.04 0.95 0.27 2j57H1 ALA 205 H -0.16 0.59 0.26 -0.55 8.40 8.54 2j57H1 ALA 205 HA -0.16 0.30 1.05 -0.75 4.34 4.78 2j57H1 ALA 205 HB3 -0.13 -0.02 0.05 -0.04 1.41 1.27 2j57H1 PHE 206 H -0.46 0.59 0.29 -0.55 8.34 8.21 2j57H1 PHE 206 HA -0.04 0.10 1.06 -0.75 4.62 4.99 2j57H1 PHE 206 HB2 -0.00 0.14 -0.05 -0.04 3.15 3.20 2j57H1 PHE 206 HB3 -0.00 -0.04 -0.22 -0.04 3.06 2.75 2j57H1 PHE 206 HD2 0.05 0.16 -0.24 -0.04 7.28 7.21 2j57H1 PHE 206 HE2 0.18 -0.05 -0.18 -0.04 7.38 7.29 2j57H1 PHE 206 HZ 0.07 0.05 -0.01 -0.04 7.32 7.39 2j57H1 GLY 207 H 0.07 0.21 0.07 -0.55 8.43 8.24 2j57H1 GLY 207 HA2 -0.06 0.11 0.80 -0.51 4.01 4.34 2j57H1 GLY 207 HA3 0.01 0.01 0.38 -0.51 4.01 3.90 2j57H1 THR 208 H 0.01 0.08 0.10 -0.55 8.28 7.92 2j57H1 THR 208 HA 0.06 0.06 0.48 -0.75 4.39 4.24 2j57H1 THR 208 HB 0.02 -0.01 -0.03 -0.04 4.32 4.26 2j57H1 THR 208 HG23 0.01 0.00 -0.01 -0.04 1.22 1.18 2j57H1 GLU 209 H 0.04 0.19 -0.17 -0.55 8.60 8.11 2j57H1 GLU 209 HA 0.02 0.18 0.68 -0.75 4.29 4.42 2j57H1 GLU 209 HB2 0.01 0.07 0.02 -0.04 2.09 2.14 2j57H1 GLU 209 HB3 0.01 -0.10 -0.28 -0.04 1.99 1.58 2j57H1 GLU 209 HG2 0.01 -0.02 -0.26 -0.04 2.34 2.03 2j57H1 GLU 209 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.22 2j57H1 GLY 210 H 0.01 0.09 0.08 -0.55 8.43 8.06 2j57H1 GLY 210 HA2 0.01 -0.04 0.34 -0.51 4.01 3.81 2j57H1 GLY 210 HA3 0.01 0.11 0.36 -0.51 4.01 3.99 2j57H1 THR 211 H 0.00 0.02 0.14 -0.55 8.28 7.90 2j57H1 THR 211 HA 0.00 0.11 0.53 -0.75 4.39 4.28 2j57H1 THR 211 HB -0.00 -0.11 0.19 -0.04 4.32 4.35 2j57H1 THR 211 HG23 -0.00 0.04 -0.04 -0.04 1.22 1.18 2j57H1 PRO 212 HA 0.06 0.08 0.67 -0.51 4.44 4.74 2j57H1 PRO 212 HB2 -0.02 -0.00 -0.17 -0.04 2.28 2.04 2j57H1 PRO 212 HB3 0.09 -0.02 -0.07 -0.04 2.02 1.99 2j57H1 PRO 212 HG2 -0.02 -0.00 0.01 -0.04 2.03 1.98 2j57H1 PRO 212 HG3 -0.00 0.11 -0.02 -0.04 2.03 2.08 2j57H1 PRO 212 HD2 -0.01 0.01 0.25 -0.04 3.68 3.90 2j57H1 PRO 212 HD3 0.00 0.10 0.21 -0.04 3.65 3.92 2j57H1 GLU 213 H -0.02 0.63 0.36 -0.55 8.60 9.02 2j57H1 GLU 213 HA -0.03 0.10 0.90 -0.75 4.29 4.51 2j57H1 GLU 213 HB2 -0.03 0.00 0.08 -0.04 2.09 2.10 2j57H1 GLU 213 HB3 -0.05 0.01 0.19 -0.04 1.99 2.10 2j57H1 GLU 213 HG2 -0.04 -0.03 -0.06 -0.04 2.34 2.17 2j57H1 GLU 213 HG3 -0.06 0.00 -0.37 -0.04 2.34 1.87 2j57H1 ILE 214 H -0.04 0.16 0.12 -0.55 8.25 7.93 2j57H1 ILE 214 HA -0.15 0.43 1.10 -0.75 4.18 4.80 2j57H1 ILE 214 HB -0.03 -0.04 0.09 -0.04 1.89 1.86 2j57H1 ILE 214 HG12 -0.14 0.03 -0.12 -0.04 1.49 1.22 2j57H1 ILE 214 HG13 -0.09 -0.07 -0.58 -0.04 1.21 0.43 2j57H1 ILE 214 HG23 -0.14 -0.02 -0.18 -0.04 0.93 0.54 2j57H1 ILE 214 HD13 -0.04 0.03 -0.06 -0.04 0.88 0.77 2j57H1 THR 215 H -0.17 0.67 0.30 -0.55 8.28 8.53 2j57H1 THR 215 HA 0.00 0.15 0.97 -0.75 4.39 4.77 2j57H1 THR 215 HB -0.07 -0.06 0.16 -0.04 4.32 4.30 2j57H1 THR 215 HG23 0.02 0.03 -0.06 -0.04 1.22 1.17 2j57H1 HIS 216 H 0.17 0.13 0.17 -0.55 8.41 8.33 2j57H1 HIS 216 HA 0.06 0.20 0.75 -0.75 4.63 4.88 2j57H1 HIS 216 HB2 0.02 -0.06 0.12 -0.04 3.26 3.30 2j57H1 HIS 216 HB3 0.04 0.17 0.02 -0.04 3.20 3.38 2j57H1 HIS 216 HD2 -0.00 0.04 -0.07 -0.04 6.97 6.89 2j57H1 HIS 216 HE1 0.01 -0.07 -0.15 -0.04 7.75 7.50 2j57H1 THR 217 H 0.24 0.54 0.34 -0.55 8.28 8.85 2j57H1 THR 217 HA 0.19 0.12 0.81 -0.75 4.39 4.75 2j57H1 THR 217 HB 0.46 -0.03 0.19 -0.04 4.32 4.90 2j57H1 THR 217 HG23 0.26 0.02 0.01 -0.04 1.22 1.47 2j57H1 GLU 218 H 0.10 0.08 0.13 -0.55 8.60 8.37 2j57H1 GLU 218 HA 0.00 0.02 0.54 -0.75 4.29 4.10 2j57H1 GLU 218 HB2 -0.08 0.07 0.07 -0.04 2.09 2.11 2j57H1 GLU 218 HB3 -0.03 -0.03 0.14 -0.04 1.99 2.03 2j57H1 GLU 218 HG2 -0.26 -0.10 0.03 -0.04 2.34 1.96 2j57H1 GLU 218 HG3 -0.36 0.07 -0.50 -0.04 2.34 1.51 2j57H1 VAL 219 H -0.05 0.05 0.10 -0.55 8.24 7.79 2j57H1 VAL 219 HA -0.08 0.14 0.30 -0.75 4.13 3.74 2j57H1 VAL 219 HB -0.12 -0.09 0.11 -0.04 2.12 1.98 2j57H1 VAL 219 HG13 -0.27 -0.01 -0.01 -0.04 0.97 0.64 2j57H1 VAL 219 HG23 -0.10 -0.03 -0.05 -0.04 0.95 0.73 2j57H1 PHE 220 H -0.37 0.68 0.31 -0.55 8.34 8.41 2j57H1 PHE 220 HA -0.30 0.16 0.81 -0.75 4.62 4.53 2j57H1 PHE 220 HB2 -0.44 -0.05 0.09 -0.04 3.15 2.71 2j57H1 PHE 220 HB3 -0.74 0.01 -0.13 -0.04 3.06 2.16 2j57H1 PHE 220 HD2 -0.07 -0.02 -0.03 -0.04 7.28 7.11 2j57H1 PHE 220 HE2 -0.09 -0.02 -0.22 -0.04 7.38 7.01 2j57H1 PHE 220 HZ -0.38 0.00 -0.14 -0.04 7.32 6.77 2j57H1 HIS 221 H -0.66 0.26 0.14 -0.55 8.41 7.60 2j57H1 HIS 221 HA -0.20 0.11 0.61 -0.75 4.63 4.39 2j57H1 HIS 221 HB2 -0.32 -0.00 0.08 -0.04 3.26 2.98 2j57H1 HIS 221 HB3 -0.83 0.02 -0.10 -0.04 3.20 2.24 2j57H1 HIS 221 HD2 -2.03 -0.03 -0.08 -0.04 6.97 4.78 2j57H1 HIS 221 HE1 -0.15 0.01 -0.03 -0.04 7.75 7.53 2j57H1 PRO 222 HA -0.15 0.14 0.50 -0.51 4.44 4.42 2j57H1 PRO 222 HB2 -0.10 -0.15 0.05 -0.04 2.28 2.04 2j57H1 PRO 222 HB3 -0.08 0.08 0.09 -0.04 2.02 2.06 2j57H1 PRO 222 HG2 -0.11 -0.03 -0.04 -0.04 2.03 1.81 2j57H1 PRO 222 HG3 -0.06 0.07 0.03 -0.04 2.03 2.03 2j57H1 PRO 222 HD2 -0.02 0.12 0.19 -0.04 3.68 3.93 2j57H1 PRO 222 HD3 -0.03 0.17 0.13 -0.04 3.65 3.88 2j57H1 GLU 223 H -0.10 0.11 0.18 -0.55 8.60 8.24 2j57H1 GLU 223 HA -0.06 0.24 0.37 -0.75 4.29 4.09 2j57H1 GLU 223 HB2 -0.04 -0.06 0.10 -0.04 2.09 2.05 2j57H1 GLU 223 HB3 0.00 0.05 0.09 -0.04 1.99 2.09 2j57H1 GLU 223 HG2 -0.08 0.14 0.01 -0.04 2.34 2.36 2j57H1 GLU 223 HG3 -0.09 -0.07 0.09 -0.04 2.34 2.22 2j57H1 ASP 224 H -0.17 -0.01 -0.17 -0.55 8.40 7.50 2j57H1 ASP 224 HA -0.47 0.19 0.63 -0.75 4.63 4.23 2j57H1 ASP 224 HB2 -0.10 0.02 0.12 -0.04 2.71 2.72 2j57H1 ASP 224 HB3 -0.07 -0.02 0.03 -0.04 2.70 2.60 2j57H1 GLU 225 H -0.38 0.32 -0.54 -0.55 8.60 7.45 2j57H1 GLU 225 HA -0.42 0.08 0.87 -0.75 4.29 4.06 2j57H1 GLU 225 HB2 -0.16 -0.07 -0.05 -0.04 2.09 1.77 2j57H1 GLU 225 HB3 -0.15 0.19 0.09 -0.04 1.99 2.08 2j57H1 GLU 225 HG2 -0.15 0.04 -0.22 -0.04 2.34 1.97 2j57H1 GLU 225 HG3 -0.11 -0.08 -0.03 -0.04 2.34 2.08 2j57H1 PHE 226 H -0.40 0.07 0.09 -0.55 8.34 7.55 2j57H1 PHE 226 HA -0.36 0.21 0.68 -0.75 4.62 4.39 2j57H1 PHE 226 HB2 -1.38 -0.09 0.16 -0.04 3.15 1.79 2j57H1 PHE 226 HB3 -0.96 0.07 -0.04 -0.04 3.06 2.09 2j57H1 PHE 226 HD2 -0.17 0.01 -0.06 -0.04 7.28 7.01 2j57H1 PHE 226 HE2 0.06 0.03 0.00 -0.04 7.38 7.43 2j57H1 PHE 226 HZ 0.06 -0.05 0.01 -0.04 7.32 7.30 2j57H1 LEU 227 H -0.31 0.22 0.14 -0.55 8.37 7.88 2j57H1 LEU 227 HA -0.14 0.15 0.77 -0.75 4.35 4.39 2j57H1 LEU 227 HB2 -0.91 -0.03 0.10 -0.04 1.64 0.76 2j57H1 LEU 227 HB3 -1.35 0.11 -0.08 -0.04 1.64 0.28 2j57H1 LEU 227 HG -0.49 0.09 -0.21 -0.04 1.64 0.98 2j57H1 LEU 227 HD13 -0.95 -0.03 -0.20 -0.04 0.93 -0.29 2j57H1 LEU 227 HD23 -1.45 -0.01 -0.10 -0.04 0.89 -0.72 2j57H1 ILE 228 H 0.26 0.35 0.19 -0.55 8.25 8.50 2j57H1 ILE 228 HA 0.30 -0.01 0.30 -0.75 4.18 4.02 2j57H1 ILE 228 HB 0.19 -0.06 0.07 -0.04 1.89 2.05 2j57H1 ILE 228 HG12 0.34 0.26 0.02 -0.04 1.49 2.07 2j57H1 ILE 228 HG13 0.19 -0.08 -0.33 -0.04 1.21 0.95 2j57H1 ILE 228 HG23 0.30 0.02 -0.11 -0.04 0.93 1.10 2j57H1 ILE 228 HD13 0.12 0.01 -0.07 -0.04 0.88 0.90 2j57H1 ASN 229 H 0.06 0.13 0.15 -0.55 8.53 8.32 2j57H1 ASN 229 HA 0.03 0.15 0.50 -0.75 4.76 4.68 2j57H1 ASN 229 HB2 -0.58 0.01 0.09 -0.04 2.88 2.35 2j57H1 ASN 229 HB3 -1.80 -0.00 0.10 -0.04 2.79 1.04 2j57H1 ASN 229 HD21 0.15 -0.01 -0.01 -0.04 7.03 7.11 2j57H1 ASN 229 HD22 -0.02 0.01 0.01 -0.04 7.74 7.71 2j57H1 HIS 230 H 0.03 -0.02 -0.33 -0.55 8.41 7.54 2j57H1 HIS 230 HA -0.11 0.21 0.97 -0.75 4.63 4.96 2j57H1 HIS 230 HB2 -0.15 0.08 0.29 -0.04 3.26 3.43 2j57H1 HIS 230 HB3 -0.08 -0.05 0.26 -0.04 3.20 3.29 2j57H1 HIS 230 HD2 -0.11 -0.03 0.11 -0.04 6.97 6.88 2j57H1 HIS 230 HE1 -1.95 -0.05 -0.11 -0.04 7.75 5.59 2j57H1 PRO 231 HA -0.34 0.09 0.52 -0.51 4.44 4.20 2j57H1 PRO 231 HB2 -1.06 0.02 -0.20 -0.04 2.28 1.00 2j57H1 PRO 231 HB3 -2.52 -0.01 -0.03 -0.04 2.02 -0.58 2j57H1 PRO 231 HG2 -0.50 -0.05 -0.09 -0.04 2.03 1.35 2j57H1 PRO 231 HG3 -2.09 0.03 -0.10 -0.04 2.03 -0.18 2j57H1 PRO 231 HD2 -0.35 0.25 -0.17 -0.04 3.68 3.37 2j57H1 PRO 231 HD3 -0.58 0.30 -0.32 -0.04 3.65 3.01 2j57H1 ALA 232 H -0.15 0.52 0.32 -0.55 8.40 8.54 2j57H1 ALA 232 HA 0.16 0.20 0.96 -0.75 4.34 4.91 2j57H1 ALA 232 HB3 0.11 0.01 -0.06 -0.04 1.41 1.43 2j57H1 TYR 233 H 0.15 0.26 0.15 -0.55 8.29 8.31 2j57H1 TYR 233 HA -0.41 0.38 0.92 -0.75 4.56 4.69 2j57H1 TYR 233 HB2 -0.96 0.05 -0.19 -0.04 3.06 1.92 2j57H1 TYR 233 HB3 -1.72 0.02 0.05 -0.04 2.98 1.29 2j57H1 TYR 233 HD2 -1.22 0.05 -0.20 -0.04 7.15 5.73 2j57H1 TYR 233 HE2 -0.15 0.02 -0.19 -0.04 6.85 6.49 2j57H1 SER 234 H -0.35 0.57 0.18 -0.55 8.46 8.31 2j57H1 SER 234 HA -0.13 0.16 0.94 -0.75 4.49 4.71 2j57H1 SER 234 HB2 0.23 0.11 0.08 -0.04 3.95 4.33 2j57H1 SER 234 HB3 -0.05 -0.06 0.25 -0.04 3.93 4.03 2j57H1 GLN 235 H -0.33 0.28 0.05 -0.55 8.47 7.92 2j57H1 GLN 235 HA -0.69 0.17 0.45 -0.75 4.36 3.54 2j57H1 GLN 235 HB2 0.04 0.10 0.12 -0.04 2.15 2.36 2j57H1 GLN 235 HB3 0.01 -0.09 0.14 -0.04 2.02 2.03 2j57H1 GLN 235 HG2 0.07 -0.05 -0.17 -0.04 2.40 2.21 2j57H1 GLN 235 HG3 0.14 0.16 0.07 -0.04 2.39 2.72 2j57H1 GLN 235 HE21 0.31 0.38 0.03 -0.04 6.97 7.66 2j57H1 GLN 235 HE22 0.37 0.36 0.06 -0.04 7.69 8.44 2j57H1 LYS 236 H -0.08 0.04 -0.07 -0.55 8.42 7.75 2j57H1 LYS 236 HA -0.02 0.17 0.44 -0.75 4.32 4.16 2j57H1 LYS 236 HB2 -0.03 -0.11 0.09 -0.04 1.87 1.78 2j57H1 LYS 236 HB3 -0.01 0.07 -0.02 -0.04 1.79 1.78 2j57H1 LYS 236 HG2 0.01 0.05 0.05 -0.04 1.46 1.53 2j57H1 LYS 236 HG3 0.00 -0.08 0.08 -0.04 1.46 1.42 2j57H1 LYS 236 HD2 -0.01 -0.10 0.05 -0.04 1.69 1.59 2j57H1 LYS 236 HD3 -0.00 0.06 -0.01 -0.04 1.68 1.69 2j57H1 LYS 236 HE2 0.01 -0.06 0.00 -0.04 2.99 2.90 2j57H1 LYS 236 HE3 0.01 0.06 0.07 -0.04 2.99 3.08 2j57H1 ALA 237 H -0.09 -0.03 -0.32 -0.55 8.40 7.42 2j57H1 ALA 237 HA -0.01 0.18 0.70 -0.75 4.34 4.46 2j57H1 ALA 237 HB3 0.05 -0.02 0.05 -0.04 1.41 1.45 2j57H1 GLY 238 H -0.17 0.30 -0.22 -0.55 8.43 7.79 2j57H1 GLY 238 HA2 -0.00 0.12 0.21 -0.51 4.01 3.82 2j57H1 GLY 238 HA3 -0.04 -0.01 0.38 -0.51 4.01 3.83 2j57H1 ARG 239 H -0.21 0.14 -0.07 -0.55 8.46 7.77 2j57H1 ARG 239 HA -0.21 0.26 0.90 -0.75 4.34 4.55 2j57H1 ARG 239 HB2 -0.23 0.04 -0.09 -0.04 1.90 1.58 2j57H1 ARG 239 HB3 -0.53 -0.15 0.04 -0.04 1.80 1.12 2j57H1 ARG 239 HG2 -0.98 -0.04 -0.20 -0.04 1.67 0.41 2j57H1 ARG 239 HG3 -0.49 0.03 -0.47 -0.04 1.67 0.70 2j57H1 ARG 239 HD2 -0.20 0.02 -0.17 -0.04 3.22 2.82 2j57H1 ARG 239 HD3 -0.22 0.08 -0.18 -0.04 3.22 2.86 2j57H1 LEU 240 H -0.25 0.71 0.32 -0.55 8.37 8.60 2j57H1 LEU 240 HA -0.28 0.23 0.96 -0.75 4.35 4.50 2j57H1 LEU 240 HB2 -0.41 0.03 0.06 -0.04 1.64 1.28 2j57H1 LEU 240 HB3 -0.32 -0.15 0.10 -0.04 1.64 1.23 2j57H1 LEU 240 HG -1.24 -0.01 -0.12 -0.04 1.64 0.24 2j57H1 LEU 240 HD13 -0.43 -0.01 -0.16 -0.04 0.93 0.29 2j57H1 LEU 240 HD23 -1.22 0.03 -0.24 -0.04 0.89 -0.58 2j57H1 VAL 241 H -0.27 0.95 0.25 -0.55 8.24 8.62 2j57H1 VAL 241 HA -0.09 0.21 0.86 -0.75 4.13 4.35 2j57H1 VAL 241 HB -0.10 -0.07 0.10 -0.04 2.12 2.02 2j57H1 VAL 241 HG13 0.02 0.01 -0.20 -0.04 0.97 0.75 2j57H1 VAL 241 HG23 -0.39 -0.00 -0.28 -0.04 0.95 0.24 2j57H1 TRP 242 H 0.18 0.80 0.26 -0.55 7.97 8.66 2j57H1 TRP 242 HA -0.03 0.21 1.02 -0.75 4.62 5.06 2j57H1 TRP 242 HB2 -0.09 -0.05 -0.16 -0.04 3.23 2.89 2j57H1 TRP 242 HB3 0.10 -0.07 0.05 -0.04 3.23 3.27 2j57H1 TRP 242 HD1 -0.03 0.19 -0.13 -0.04 7.22 7.21 2j57H1 TRP 242 HE1 -0.12 0.79 -0.20 -0.04 10.20 10.63 2j57H1 TRP 242 HE3 -0.20 -0.06 -0.18 -0.04 7.59 7.11 2j57H1 TRP 242 HZ2 -0.29 0.07 -0.09 -0.04 7.44 7.08 2j57H1 TRP 242 HZ3 0.09 -0.05 -0.17 -0.04 7.13 6.96 2j57H1 TRP 242 HH2 0.23 0.01 -0.09 -0.04 7.19 7.30 2j57H1 PRO 243 HA 0.13 0.29 0.70 -0.51 4.44 5.05 2j57H1 PRO 243 HB2 0.17 0.05 -0.04 -0.04 2.28 2.42 2j57H1 PRO 243 HB3 0.11 0.01 0.02 -0.04 2.02 2.12 2j57H1 PRO 243 HG2 0.12 0.04 -0.02 -0.04 2.03 2.12 2j57H1 PRO 243 HG3 0.10 0.01 -0.05 -0.04 2.03 2.05 2j57H1 PRO 243 HD2 0.24 0.06 0.13 -0.04 3.68 4.07 2j57H1 PRO 243 HD3 0.07 0.29 0.29 -0.04 3.65 4.26 2j57H1 THR 244 H 0.08 0.48 0.32 -0.55 8.28 8.61 2j57H1 THR 244 HA 0.05 0.34 0.87 -0.75 4.39 4.91 2j57H1 THR 244 HB -0.06 -0.08 0.08 -0.04 4.32 4.22 2j57H1 THR 244 HG23 0.01 0.05 -0.18 -0.04 1.22 1.06 2j57H1 TYR 245 H 0.10 0.31 0.28 -0.55 8.29 8.43 2j57H1 TYR 245 HA 0.03 0.14 0.45 -0.75 4.56 4.43 2j57H1 TYR 245 HB2 0.00 -0.11 0.19 -0.04 3.06 3.11 2j57H1 TYR 245 HB3 -0.10 0.08 0.14 -0.04 2.98 3.05 2j57H1 TYR 245 HD2 -0.08 -0.01 0.02 -0.04 7.15 7.03 2j57H1 TYR 245 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.71 2j57H1 THR 246 H 0.08 -0.09 -0.40 -0.55 8.28 7.32 2j57H1 THR 246 HA 0.05 0.36 0.90 -0.75 4.39 4.94 2j57H1 THR 246 HB 0.01 0.06 0.14 -0.04 4.32 4.49 2j57H1 THR 246 HG23 0.01 0.00 -0.04 -0.04 1.22 1.15 2j57H1 GLY 247 H 0.07 0.36 -0.04 -0.55 8.43 8.28 2j57H1 GLY 247 HA2 0.07 0.12 0.27 -0.51 4.01 3.96 2j57H1 GLY 247 HA3 0.05 0.11 0.50 -0.51 4.01 4.15 2j57H1 LYS 248 H 0.00 -0.04 -0.18 -0.55 8.42 7.64 2j57H1 LYS 248 HA -0.05 0.17 0.85 -0.75 4.32 4.52 2j57H1 LYS 248 HB2 -0.06 0.01 0.05 -0.04 1.87 1.83 2j57H1 LYS 248 HB3 -0.08 -0.09 0.05 -0.04 1.79 1.63 2j57H1 LYS 248 HG2 -0.26 0.05 -0.10 -0.04 1.46 1.11 2j57H1 LYS 248 HG3 -0.12 -0.00 -0.04 -0.04 1.46 1.26 2j57H1 LYS 248 HD2 -0.13 -0.07 -0.07 -0.04 1.69 1.38 2j57H1 LYS 248 HD3 -0.46 0.06 -0.12 -0.04 1.68 1.12 2j57H1 LYS 248 HE2 -0.07 -0.01 -0.05 -0.04 2.99 2.82 2j57H1 LYS 248 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.85 2j57H1 ILE 249 H -0.11 0.55 0.30 -0.55 8.25 8.44 2j57H1 ILE 249 HA 0.02 0.18 0.79 -0.75 4.18 4.41 2j57H1 ILE 249 HB -0.02 0.02 -0.02 -0.04 1.89 1.83 2j57H1 ILE 249 HG12 0.05 0.02 -0.38 -0.04 1.49 1.14 2j57H1 ILE 249 HG13 0.01 0.12 -0.46 -0.04 1.21 0.84 2j57H1 ILE 249 HG23 0.03 -0.02 -0.37 -0.04 0.93 0.53 2j57H1 ILE 249 HD13 0.04 -0.01 -0.20 -0.04 0.88 0.67 2j57H1 HIS 250 H 0.13 0.68 0.20 -0.55 8.41 8.87 2j57H1 HIS 250 HA 0.10 0.10 0.75 -0.75 4.63 4.83 2j57H1 HIS 250 HB2 0.27 -0.00 0.10 -0.04 3.26 3.59 2j57H1 HIS 250 HB3 0.25 0.02 -0.04 -0.04 3.20 3.38 2j57H1 HIS 250 HD2 0.02 0.17 -0.07 -0.04 6.97 7.04 2j57H1 HIS 250 HE1 0.05 0.01 0.05 -0.04 7.75 7.81 2j57H1 GLN 251 H 0.08 0.30 0.11 -0.55 8.47 8.41 2j57H1 GLN 251 HA -0.05 0.36 1.00 -0.75 4.36 4.91 2j57H1 GLN 251 HB2 -0.03 0.07 0.05 -0.04 2.15 2.19 2j57H1 GLN 251 HB3 -0.11 -0.04 -0.08 -0.04 2.02 1.75 2j57H1 GLN 251 HG2 -0.10 -0.00 -0.08 -0.04 2.40 2.17 2j57H1 GLN 251 HG3 -0.02 -0.02 -0.42 -0.04 2.39 1.89 2j57H1 GLN 251 HE21 -0.01 0.26 0.02 -0.04 6.97 7.20 2j57H1 GLN 251 HE22 -0.01 0.05 -0.11 -0.04 7.69 7.57 2j57H1 ILE 252 H -0.21 0.62 0.25 -0.55 8.25 8.36 2j57H1 ILE 252 HA -0.39 0.19 1.00 -0.75 4.18 4.22 2j57H1 ILE 252 HB -0.46 -0.03 0.07 -0.04 1.89 1.43 2j57H1 ILE 252 HG12 -0.81 -0.01 -0.13 -0.04 1.49 0.50 2j57H1 ILE 252 HG13 -0.52 0.07 -0.23 -0.04 1.21 0.49 2j57H1 ILE 252 HG23 -0.93 -0.01 -0.24 -0.04 0.93 -0.28 2j57H1 ILE 252 HD13 -0.25 -0.01 -0.27 -0.04 0.88 0.31 2j57H1 ASP 253 H -0.25 0.64 0.21 -0.55 8.40 8.45 2j57H1 ASP 253 HA -0.19 0.22 0.98 -0.75 4.63 4.89 2j57H1 ASP 253 HB2 -0.12 0.03 0.15 -0.04 2.71 2.73 2j57H1 ASP 253 HB3 -0.15 -0.03 0.31 -0.04 2.70 2.79 2j57H1 LEU 254 H -0.19 1.05 0.34 -0.55 8.37 9.03 2j57H1 LEU 254 HA -0.35 0.21 0.47 -0.75 4.35 3.92 2j57H1 LEU 254 HB2 -0.13 0.06 -0.03 -0.04 1.64 1.49 2j57H1 LEU 254 HB3 -0.40 -0.04 0.01 -0.04 1.64 1.16 2j57H1 LEU 254 HG -0.48 0.05 -0.24 -0.04 1.64 0.93 2j57H1 LEU 254 HD13 -0.51 0.01 -0.16 -0.04 0.93 0.23 2j57H1 LEU 254 HD23 -1.35 -0.00 -0.31 -0.04 0.89 -0.81 2j57H1 SER 255 H -0.10 0.14 -0.13 -0.55 8.46 7.83 2j57H1 SER 255 HA -0.01 0.10 0.26 -0.75 4.49 4.08 2j57H1 SER 255 HB2 -0.02 0.00 0.03 -0.04 3.95 3.93 2j57H1 SER 255 HB3 -0.04 0.31 0.13 -0.04 3.93 4.29 2j57H1 SER 256 H -0.05 0.16 -0.41 -0.55 8.46 7.61 2j57H1 SER 256 HA 0.01 0.20 0.62 -0.75 4.49 4.55 2j57H1 SER 256 HB2 0.00 -0.00 0.09 -0.04 3.95 4.00 2j57H1 SER 256 HB3 -0.02 -0.01 -0.00 -0.04 3.93 3.86 2j57H1 GLY 257 H 0.03 0.60 -0.35 -0.55 8.43 8.16 2j57H1 GLY 257 HA2 0.23 0.06 0.24 -0.51 4.01 4.02 2j57H1 GLY 257 HA3 0.11 0.06 0.56 -0.51 4.01 4.24 2j57H1 ASP 258 H 0.04 0.09 -0.41 -0.55 8.40 7.57 2j57H1 ASP 258 HA 0.30 0.12 0.48 -0.75 4.63 4.77 2j57H1 ASP 258 HB2 0.03 -0.02 -0.10 -0.04 2.71 2.58 2j57H1 ASP 258 HB3 0.05 0.03 -0.06 -0.04 2.70 2.68 2j57H1 ALA 259 H 0.06 0.14 0.03 -0.55 8.40 8.08 2j57H1 ALA 259 HA -0.44 0.19 0.38 -0.75 4.34 3.72 2j57H1 ALA 259 HB3 -0.41 0.00 -0.03 -0.04 1.41 0.94 2j57H1 LYS 260 H -0.31 0.65 0.26 -0.55 8.42 8.47 2j57H1 LYS 260 HA -0.05 0.11 0.87 -0.75 4.32 4.49 2j57H1 LYS 260 HB2 -0.11 -0.02 0.22 -0.04 1.87 1.92 2j57H1 LYS 260 HB3 -0.04 0.05 0.05 -0.04 1.79 1.81 2j57H1 LYS 260 HG2 -0.07 0.06 -0.18 -0.04 1.46 1.23 2j57H1 LYS 260 HG3 -0.04 -0.04 -0.02 -0.04 1.46 1.33 2j57H1 LYS 260 HD2 0.00 0.09 0.11 -0.04 1.69 1.85 2j57H1 LYS 260 HD3 -0.01 -0.03 -0.22 -0.04 1.68 1.38 2j57H1 LYS 260 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 2j57H1 LYS 260 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 2j57H1 PHE 261 H 0.19 0.13 0.07 -0.55 8.34 8.17 2j57H1 PHE 261 HA -0.11 0.10 0.72 -0.75 4.62 4.57 2j57H1 PHE 261 HB2 -0.02 -0.05 0.11 -0.04 3.15 3.15 2j57H1 PHE 261 HB3 -0.03 0.13 0.11 -0.04 3.06 3.23 2j57H1 PHE 261 HD2 -0.16 0.04 0.01 -0.04 7.28 7.13 2j57H1 PHE 261 HE2 -0.72 -0.01 -0.04 -0.04 7.38 6.57 2j57H1 PHE 261 HZ -0.07 -0.04 -0.01 -0.04 7.32 7.16 2j57H1 LEU 262 H 0.03 0.57 0.37 -0.55 8.37 8.79 2j57H1 LEU 262 HA 0.02 0.11 0.75 -0.75 4.35 4.48 2j57H1 LEU 262 HB2 -0.03 0.05 0.09 -0.04 1.64 1.70 2j57H1 LEU 262 HB3 -0.01 0.18 0.03 -0.04 1.64 1.80 2j57H1 LEU 262 HG -0.02 0.05 0.03 -0.04 1.64 1.65 2j57H1 LEU 262 HD13 -0.04 0.01 -0.10 -0.04 0.93 0.76 2j57H1 LEU 262 HD23 -0.08 -0.04 -0.13 -0.04 0.89 0.60 2j57H1 PRO 263 HA 0.04 -0.05 0.54 -0.51 4.44 4.46 2j57H1 PRO 263 HB2 0.00 0.12 0.09 -0.04 2.28 2.45 2j57H1 PRO 263 HB3 0.01 -0.02 0.14 -0.04 2.02 2.11 2j57H1 PRO 263 HG2 0.01 0.03 0.11 -0.04 2.03 2.13 2j57H1 PRO 263 HG3 0.02 -0.01 0.10 -0.04 2.03 2.09 2j57H1 PRO 263 HD2 0.01 0.15 0.21 -0.04 3.68 4.01 2j57H1 PRO 263 HD3 0.01 0.07 0.22 -0.04 3.65 3.91 2j57H1 ALA 264 H 0.03 0.01 0.23 -0.55 8.40 8.13 2j57H1 ALA 264 HA -0.03 0.30 0.76 -0.75 4.34 4.61 2j57H1 ALA 264 HB3 -0.05 -0.04 0.09 -0.04 1.41 1.37 2j57H1 VAL 265 H -0.07 0.40 0.26 -0.55 8.24 8.29 2j57H1 VAL 265 HA -0.03 0.07 0.65 -0.75 4.13 4.07 2j57H1 VAL 265 HB -0.02 0.06 -0.09 -0.04 2.12 2.03 2j57H1 VAL 265 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.66 2j57H1 VAL 265 HG23 -0.02 0.06 -0.28 -0.04 0.95 0.67 2j57H1 GLU 266 H -0.04 0.21 0.13 -0.55 8.60 8.36 2j57H1 GLU 266 HA -0.04 0.06 0.85 -0.75 4.29 4.41 2j57H1 GLU 266 HB2 -0.04 -0.01 0.14 -0.04 2.09 2.15 2j57H1 GLU 266 HB3 -0.03 0.17 0.02 -0.04 1.99 2.11 2j57H1 GLU 266 HG2 -0.04 -0.04 -0.09 -0.04 2.34 2.13 2j57H1 GLU 266 HG3 -0.03 -0.02 -0.01 -0.04 2.34 2.23 2j57H1 ALA 267 H -0.02 0.64 0.15 -0.55 8.40 8.62 2j57H1 ALA 267 HA -0.04 0.09 0.43 -0.75 4.34 4.07 2j57H1 ALA 267 HB3 0.00 -0.01 0.01 -0.04 1.41 1.38 2j57H1 LEU 268 H -0.02 0.07 -0.12 -0.55 8.37 7.75 2j57H1 LEU 268 HA -0.10 0.14 0.77 -0.75 4.35 4.39 2j57H1 LEU 268 HB2 0.01 0.09 -0.01 -0.04 1.64 1.69 2j57H1 LEU 268 HB3 -0.02 -0.07 -0.03 -0.04 1.64 1.47 2j57H1 LEU 268 HG 0.03 -0.06 -0.32 -0.04 1.64 1.25 2j57H1 LEU 268 HD13 0.12 0.09 -0.28 -0.04 0.93 0.82 2j57H1 LEU 268 HD23 0.09 -0.01 -0.19 -0.04 0.89 0.73 2j57H1 THR 269 H -0.15 0.08 0.10 -0.55 8.28 7.75 2j57H1 THR 269 HA -0.07 0.25 0.63 -0.75 4.39 4.45 2j57H1 THR 269 HB -0.08 -0.03 0.14 -0.04 4.32 4.31 2j57H1 THR 269 HG23 -0.13 0.06 0.02 -0.04 1.22 1.13 2j57H1 GLU 270 H -0.04 0.20 0.15 -0.55 8.60 8.36 2j57H1 GLU 270 HA -0.02 0.14 0.46 -0.75 4.29 4.12 2j57H1 GLU 270 HB2 -0.03 0.02 0.18 -0.04 2.09 2.22 2j57H1 GLU 270 HB3 -0.02 0.02 0.02 -0.04 1.99 1.96 2j57H1 GLU 270 HG2 -0.01 0.02 0.07 -0.04 2.34 2.37 2j57H1 GLU 270 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 2j57H1 ALA 271 H -0.04 0.08 -0.12 -0.55 8.40 7.78 2j57H1 ALA 271 HA -0.01 0.11 0.43 -0.75 4.34 4.12 2j57H1 ALA 271 HB3 -0.05 0.01 0.03 -0.04 1.41 1.36 2j57H1 GLU 272 H -0.11 0.00 -0.21 -0.55 8.60 7.74 2j57H1 GLU 272 HA -0.02 0.09 0.48 -0.75 4.29 4.08 2j57H1 GLU 272 HB2 -0.18 -0.03 0.11 -0.04 2.09 1.96 2j57H1 GLU 272 HB3 -0.33 0.07 -0.06 -0.04 1.99 1.63 2j57H1 GLU 272 HG2 -0.93 0.06 0.00 -0.04 2.34 1.43 2j57H1 GLU 272 HG3 -0.35 -0.09 0.04 -0.04 2.34 1.90 2j57H1 ARG 273 H 0.01 0.64 -0.15 -0.55 8.46 8.41 2j57H1 ARG 273 HA 0.11 0.24 0.58 -0.75 4.34 4.52 2j57H1 ARG 273 HB2 0.01 -0.01 0.10 -0.04 1.90 1.97 2j57H1 ARG 273 HB3 0.02 -0.04 -0.01 -0.04 1.80 1.74 2j57H1 ARG 273 HG2 0.05 0.19 0.11 -0.04 1.67 1.98 2j57H1 ARG 273 HG3 0.04 -0.10 -0.06 -0.04 1.67 1.51 2j57H1 ARG 273 HD2 0.01 -0.07 -0.02 -0.04 3.22 3.09 2j57H1 ARG 273 HD3 0.01 0.14 0.03 -0.04 3.22 3.36 2j57H1 ALA 274 H 0.03 0.58 -0.10 -0.55 8.40 8.37 2j57H1 ALA 274 HA 0.03 0.04 0.55 -0.75 4.34 4.20 2j57H1 ALA 274 HB3 0.02 -0.01 0.13 -0.04 1.41 1.50 2j57H1 ASP 275 H 0.12 0.26 -0.47 -0.55 8.40 7.76 2j57H1 ASP 275 HA 0.07 0.10 0.61 -0.75 4.63 4.65 2j57H1 ASP 275 HB2 0.19 0.15 0.21 -0.04 2.71 3.21 2j57H1 ASP 275 HB3 0.35 -0.06 0.14 -0.04 2.70 3.09 2j57H1 GLY 276 H 0.07 0.36 -0.51 -0.55 8.43 7.79 2j57H1 GLY 276 HA2 -0.02 0.03 0.29 -0.51 4.01 3.79 2j57H1 GLY 276 HA3 -0.08 0.02 0.63 -0.51 4.01 4.08 2j57H1 TRP 277 H 0.29 0.43 -0.07 -0.55 7.97 8.08 2j57H1 TRP 277 HA -0.04 0.28 0.59 -0.75 4.62 4.70 2j57H1 TRP 277 HB2 -0.05 -0.08 -0.27 -0.04 3.23 2.78 2j57H1 TRP 277 HB3 -0.06 -0.03 -0.18 -0.04 3.23 2.92 2j57H1 TRP 277 HD1 -0.07 0.17 -0.03 -0.04 7.22 7.25 2j57H1 TRP 277 HE1 -0.11 -0.01 -0.05 -0.04 10.20 9.98 2j57H1 TRP 277 HE3 -0.11 0.05 -0.26 -0.04 7.59 7.24 2j57H1 TRP 277 HZ2 -0.36 -0.01 -0.07 -0.04 7.44 6.96 2j57H1 TRP 277 HZ3 -0.48 0.08 -0.30 -0.04 7.13 6.40 2j57H1 TRP 277 HH2 -2.07 -0.01 -0.10 -0.04 7.19 4.97 2j57H1 ARG 278 H 0.08 0.68 0.43 -0.55 8.46 9.10 2j57H1 ARG 278 HA 0.10 0.05 0.52 -0.75 4.34 4.26 2j57H1 ARG 278 HB2 0.00 -0.02 -0.06 -0.04 1.90 1.79 2j57H1 ARG 278 HB3 0.03 0.25 0.20 -0.04 1.80 2.24 2j57H1 ARG 278 HG2 0.02 0.08 -0.06 -0.04 1.67 1.67 2j57H1 ARG 278 HG3 -0.02 0.05 -0.45 -0.04 1.67 1.21 2j57H1 ARG 278 HD2 -0.09 -0.04 -0.16 -0.04 3.22 2.89 2j57H1 ARG 278 HD3 -0.05 0.18 0.05 -0.04 3.22 3.35 2j57H1 PRO 279 HA 0.13 0.34 0.86 -0.51 4.44 5.25 2j57H1 PRO 279 HB2 0.12 0.01 0.01 -0.04 2.28 2.37 2j57H1 PRO 279 HB3 0.11 -0.04 0.06 -0.04 2.02 2.11 2j57H1 PRO 279 HG2 0.11 0.06 0.02 -0.04 2.03 2.18 2j57H1 PRO 279 HG3 0.11 -0.05 -0.00 -0.04 2.03 2.05 2j57H1 PRO 279 HD2 0.08 0.31 0.09 -0.04 3.68 4.12 2j57H1 PRO 279 HD3 0.10 0.01 -0.15 -0.04 3.65 3.57 2j57H1 GLY 280 H 0.11 0.43 0.16 -0.55 8.43 8.58 2j57H1 GLY 280 HA2 0.09 0.20 0.41 -0.51 4.01 4.20 2j57H1 GLY 280 HA3 0.07 0.02 0.29 -0.51 4.01 3.87 2j57H1 GLY 281 H 0.11 0.57 0.25 -0.55 8.43 8.81 2j57H1 GLY 281 HA2 0.13 0.03 0.12 -0.51 4.01 3.79 2j57H1 GLY 281 HA3 0.13 0.15 0.76 -0.51 4.01 4.54 2j57H1 TRP 282 H 0.22 0.85 0.20 -0.55 7.97 8.69 2j57H1 TRP 282 HA -0.18 0.11 0.76 -0.75 4.62 4.56 2j57H1 TRP 282 HB2 -0.07 -0.04 0.04 -0.04 3.23 3.12 2j57H1 TRP 282 HB3 -0.11 -0.07 0.19 -0.04 3.23 3.20 2j57H1 TRP 282 HD1 -0.09 0.17 0.07 -0.04 7.22 7.32 2j57H1 TRP 282 HE1 0.21 0.10 0.05 -0.04 10.20 10.53 2j57H1 TRP 282 HE3 0.02 0.09 0.00 -0.04 7.59 7.65 2j57H1 TRP 282 HZ2 0.30 -0.13 -0.33 -0.04 7.44 7.24 2j57H1 TRP 282 HZ3 0.15 -0.02 -0.00 -0.04 7.13 7.22 2j57H1 TRP 282 HH2 0.28 -0.06 -0.06 -0.04 7.19 7.32 2j57H1 GLN 283 H 0.14 0.15 0.20 -0.55 8.47 8.42 2j57H1 GLN 283 HA -0.04 0.14 0.81 -0.75 4.36 4.51 2j57H1 GLN 283 HB2 0.13 -0.17 0.42 -0.04 2.15 2.49 2j57H1 GLN 283 HB3 0.12 0.19 0.32 -0.04 2.02 2.61 2j57H1 GLN 283 HG2 0.17 0.07 0.20 -0.04 2.40 2.79 2j57H1 GLN 283 HG3 0.18 0.04 0.22 -0.04 2.39 2.80 2j57H1 GLN 283 HE21 0.12 0.43 0.31 -0.04 6.97 7.78 2j57H1 GLN 283 HE22 0.16 0.03 0.20 -0.04 7.69 8.05 2j57H1 GLN 284 H 0.04 0.39 0.18 -0.55 8.47 8.53 2j57H1 GLN 284 HA 0.11 0.06 0.32 -0.75 4.36 4.09 2j57H1 GLN 284 HB2 0.10 0.03 0.05 -0.04 2.15 2.29 2j57H1 GLN 284 HB3 0.11 -0.05 0.03 -0.04 2.02 2.08 2j57H1 GLN 284 HG2 0.11 0.02 -0.53 -0.04 2.40 1.96 2j57H1 GLN 284 HG3 0.07 0.16 -0.43 -0.04 2.39 2.14 2j57H1 GLN 284 HE21 0.13 -0.05 -0.00 -0.04 6.97 7.01 2j57H1 GLN 284 HE22 0.11 0.32 -0.03 -0.04 7.69 8.05 2j57H1 VAL 285 H 0.11 0.24 -0.08 -0.55 8.24 7.96 2j57H1 VAL 285 HA 0.15 0.34 1.16 -0.75 4.13 5.03 2j57H1 VAL 285 HB 0.11 -0.04 -0.08 -0.04 2.12 2.07 2j57H1 VAL 285 HG13 0.07 -0.01 0.08 -0.04 0.97 1.06 2j57H1 VAL 285 HG23 0.12 -0.00 -0.05 -0.04 0.95 0.97 2j57H1 ALA 286 H 0.23 0.53 0.33 -0.55 8.40 8.94 2j57H1 ALA 286 HA 0.18 0.17 0.68 -0.75 4.34 4.62 2j57H1 ALA 286 HB3 0.08 0.02 -0.12 -0.04 1.41 1.35 2j57H1 TYR 287 H 0.25 0.24 0.14 -0.55 8.29 8.37 2j57H1 TYR 287 HA 0.23 0.38 0.79 -0.75 4.56 5.21 2j57H1 TYR 287 HB2 0.06 0.07 -0.15 -0.04 3.06 3.01 2j57H1 TYR 287 HB3 0.05 -0.06 -0.03 -0.04 2.98 2.90 2j57H1 TYR 287 HD2 0.01 -0.01 -0.24 -0.04 7.15 6.87 2j57H1 TYR 287 HE2 -0.02 -0.06 -0.18 -0.04 6.85 6.55 2j57H1 HIS 288 H -0.04 0.65 0.20 -0.55 8.41 8.67 2j57H1 HIS 288 HA -0.12 0.14 0.79 -0.75 4.63 4.70 2j57H1 HIS 288 HB2 0.14 0.10 0.01 -0.04 3.26 3.47 2j57H1 HIS 288 HB3 -0.03 -0.13 0.11 -0.04 3.20 3.10 2j57H1 HIS 288 HD2 -0.05 0.22 0.09 -0.04 6.97 7.19 2j57H1 HIS 288 HE1 -0.02 0.03 -0.16 -0.04 7.75 7.56 2j57H1 ARG 289 H -0.42 0.20 0.16 -0.55 8.46 7.85 2j57H1 ARG 289 HA -0.34 0.12 0.36 -0.75 4.34 3.73 2j57H1 ARG 289 HB2 -0.09 0.01 0.14 -0.04 1.90 1.92 2j57H1 ARG 289 HB3 -0.15 0.00 0.18 -0.04 1.80 1.79 2j57H1 ARG 289 HG2 -0.00 0.08 -0.10 -0.04 1.67 1.61 2j57H1 ARG 289 HG3 0.08 -0.06 0.02 -0.04 1.67 1.67 2j57H1 ARG 289 HD2 -0.01 0.10 -0.22 -0.04 3.22 3.05 2j57H1 ARG 289 HD3 -0.03 -0.10 -0.04 -0.04 3.22 3.02 2j57H1 ALA 290 H -0.26 0.11 0.03 -0.55 8.40 7.74 2j57H1 ALA 290 HA 0.00 0.12 0.28 -0.75 4.34 3.99 2j57H1 ALA 290 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 2j57H1 LEU 291 H 0.58 -0.03 -0.36 -0.55 8.37 8.02 2j57H1 LEU 291 HA 0.03 0.17 0.65 -0.75 4.35 4.45 2j57H1 LEU 291 HB2 -0.05 -0.07 -0.03 -0.04 1.64 1.45 2j57H1 LEU 291 HB3 -0.05 0.02 -0.02 -0.04 1.64 1.55 2j57H1 LEU 291 HG -0.14 -0.04 -0.10 -0.04 1.64 1.31 2j57H1 LEU 291 HD13 -0.39 0.02 -0.06 -0.04 0.93 0.45 2j57H1 LEU 291 HD23 -0.04 0.03 -0.02 -0.04 0.89 0.82 2j57H1 ASP 292 H -0.07 0.27 -0.35 -0.55 8.40 7.71 2j57H1 ASP 292 HA -0.11 0.08 0.35 -0.75 4.63 4.19 2j57H1 ASP 292 HB2 0.04 0.08 -0.13 -0.04 2.71 2.66 2j57H1 ASP 292 HB3 0.03 0.07 0.16 -0.04 2.70 2.92 2j57H1 ARG 293 H -0.14 0.22 0.05 -0.55 8.46 8.04 2j57H1 ARG 293 HA -0.05 0.25 1.08 -0.75 4.34 4.86 2j57H1 ARG 293 HB2 0.01 -0.14 -0.05 -0.04 1.90 1.67 2j57H1 ARG 293 HB3 -0.42 0.08 -0.14 -0.04 1.80 1.28 2j57H1 ARG 293 HG2 -0.11 0.03 -0.20 -0.04 1.67 1.36 2j57H1 ARG 293 HG3 -0.05 0.10 -0.49 -0.04 1.67 1.19 2j57H1 ARG 293 HD2 -0.05 -0.07 -0.14 -0.04 3.22 2.92 2j57H1 ARG 293 HD3 -0.15 0.02 -0.16 -0.04 3.22 2.88 2j57H1 ILE 294 H -0.04 0.60 0.26 -0.55 8.25 8.52 2j57H1 ILE 294 HA 0.24 0.29 0.96 -0.75 4.18 4.92 2j57H1 ILE 294 HB 0.02 -0.01 -0.01 -0.04 1.89 1.84 2j57H1 ILE 294 HG12 0.20 0.02 -0.10 -0.04 1.49 1.57 2j57H1 ILE 294 HG13 0.22 -0.12 -0.24 -0.04 1.21 1.03 2j57H1 ILE 294 HG23 0.09 0.02 -0.17 -0.04 0.93 0.83 2j57H1 ILE 294 HD13 0.03 0.01 -0.17 -0.04 0.88 0.71 2j57H1 TYR 295 H 0.31 0.59 0.29 -0.55 8.29 8.92 2j57H1 TYR 295 HA 0.04 0.33 0.89 -0.75 4.56 5.06 2j57H1 TYR 295 HB2 0.09 -0.14 0.03 -0.04 3.06 3.01 2j57H1 TYR 295 HB3 0.08 0.04 -0.08 -0.04 2.98 2.98 2j57H1 TYR 295 HD2 0.10 0.07 -0.29 -0.04 7.15 6.99 2j57H1 TYR 295 HE2 0.07 0.00 -0.18 -0.04 6.85 6.69 2j57H1 LEU 296 H 0.09 0.52 0.31 -0.55 8.37 8.75 2j57H1 LEU 296 HA 0.14 0.39 1.16 -0.75 4.35 5.29 2j57H1 LEU 296 HB2 0.08 -0.05 -0.18 -0.04 1.64 1.46 2j57H1 LEU 296 HB3 0.07 -0.08 0.04 -0.04 1.64 1.63 2j57H1 LEU 296 HG 0.11 0.14 -0.17 -0.04 1.64 1.68 2j57H1 LEU 296 HD13 0.11 0.04 -0.08 -0.04 0.93 0.95 2j57H1 LEU 296 HD23 0.07 -0.03 -0.10 -0.04 0.89 0.80 2j57H1 LEU 297 H 0.13 0.71 0.35 -0.55 8.37 9.01 2j57H1 LEU 297 HA 0.16 0.20 0.87 -0.75 4.35 4.83 2j57H1 LEU 297 HB2 0.13 -0.02 0.21 -0.04 1.64 1.91 2j57H1 LEU 297 HB3 0.13 0.10 0.03 -0.04 1.64 1.86 2j57H1 LEU 297 HG 0.13 -0.08 -0.12 -0.04 1.64 1.53 2j57H1 LEU 297 HD13 0.11 -0.00 -0.32 -0.04 0.93 0.69 2j57H1 LEU 297 HD23 0.11 0.03 -0.11 -0.04 0.89 0.88 2j57H1 VAL 298 H 0.26 0.58 0.34 -0.55 8.24 8.87 2j57H1 VAL 298 HA 0.19 0.26 0.88 -0.75 4.13 4.71 2j57H1 VAL 298 HB 0.42 0.01 -0.16 -0.04 2.12 2.34 2j57H1 VAL 298 HG13 0.14 0.01 -0.45 -0.04 0.97 0.62 2j57H1 VAL 298 HG23 0.31 -0.02 -0.21 -0.04 0.95 0.98 2j57H1 ASP 299 H 0.12 0.77 0.31 -0.55 8.40 9.05 2j57H1 ASP 299 HA -0.25 -0.00 0.36 -0.75 4.63 3.99 2j57H1 ASP 299 HB2 0.09 -0.04 -0.07 -0.04 2.71 2.65 2j57H1 ASP 299 HB3 -0.08 0.18 -0.07 -0.04 2.70 2.69 2j57H1 GLN 300 H -0.72 0.09 0.14 -0.55 8.47 7.43 2j57H1 GLN 300 HA -0.59 0.36 0.60 -0.75 4.36 3.98 2j57H1 GLN 300 HB2 -0.49 -0.09 0.13 -0.04 2.15 1.66 2j57H1 GLN 300 HB3 -0.39 0.06 -0.01 -0.04 2.02 1.64 2j57H1 GLN 300 HG2 -1.49 0.09 -0.19 -0.04 2.40 0.76 2j57H1 GLN 300 HG3 -2.15 -0.13 -0.09 -0.04 2.39 -0.01 2j57H1 GLN 300 HE21 -0.04 -0.12 0.04 -0.04 6.97 6.81 2j57H1 GLN 300 HE22 -0.17 0.54 0.15 -0.04 7.69 8.17 2j57H1 ARG 301 H -0.18 0.82 0.26 -0.55 8.46 8.81 2j57H1 ARG 301 HA -0.08 -0.04 0.65 -0.75 4.34 4.11 2j57H1 ARG 301 HB2 -0.03 -0.03 0.01 -0.04 1.90 1.81 2j57H1 ARG 301 HB3 -0.06 0.03 -0.23 -0.04 1.80 1.49 2j57H1 ARG 301 HG2 -0.07 -0.01 -0.25 -0.04 1.67 1.30 2j57H1 ARG 301 HG3 -0.05 0.02 -0.21 -0.04 1.67 1.39 2j57H1 ARG 301 HD2 0.01 0.22 -0.31 -0.04 3.22 3.10 2j57H1 ARG 301 HD3 -0.01 -0.09 -0.31 -0.04 3.22 2.77 2j57H1 ASP 302 H -0.03 0.07 0.13 -0.55 8.40 8.02 2j57H1 ASP 302 HA -0.03 0.10 0.65 -0.75 4.63 4.59 2j57H1 ASP 302 HB2 0.02 0.06 0.14 -0.04 2.71 2.89 2j57H1 ASP 302 HB3 0.04 -0.02 0.05 -0.04 2.70 2.73 2j57H1 GLU 303 H -0.12 0.12 0.14 -0.55 8.60 8.19 2j57H1 GLU 303 HA -0.23 0.23 0.35 -0.75 4.29 3.88 2j57H1 GLU 303 HB2 -0.60 0.03 0.10 -0.04 2.09 1.58 2j57H1 GLU 303 HB3 -0.25 0.05 0.14 -0.04 1.99 1.88 2j57H1 GLU 303 HG2 -0.25 -0.11 0.10 -0.04 2.34 2.04 2j57H1 GLU 303 HG3 -1.58 0.02 -0.13 -0.04 2.34 0.61 2j57H1 TRP 304 H 0.04 0.01 -0.34 -0.55 7.97 7.13 2j57H1 TRP 304 HA 0.21 0.36 1.15 -0.75 4.62 5.58 2j57H1 TRP 304 HB2 0.06 -0.02 0.06 -0.04 3.23 3.29 2j57H1 TRP 304 HB3 0.12 0.02 0.21 -0.04 3.23 3.53 2j57H1 TRP 304 HD1 0.05 -0.02 -0.01 -0.04 7.22 7.20 2j57H1 TRP 304 HE1 0.06 0.00 -0.02 -0.04 10.20 10.20 2j57H1 TRP 304 HE3 0.11 -0.00 0.04 -0.04 7.59 7.70 2j57H1 TRP 304 HZ2 0.09 -0.01 -0.01 -0.04 7.44 7.46 2j57H1 TRP 304 HZ3 0.04 0.01 0.00 -0.04 7.13 7.14 2j57H1 TRP 304 HH2 0.00 0.01 -0.01 -0.04 7.19 7.16 2j57H1 ARG 305 H 0.08 0.49 -0.39 -0.55 8.46 8.09 2j57H1 ARG 305 HA 0.03 0.15 0.83 -0.75 4.34 4.59 2j57H1 ARG 305 HB2 0.01 0.12 0.16 -0.04 1.90 2.15 2j57H1 ARG 305 HB3 0.02 -0.03 0.19 -0.04 1.80 1.93 2j57H1 ARG 305 HG2 0.07 -0.12 -0.14 -0.04 1.67 1.45 2j57H1 ARG 305 HG3 0.03 -0.02 0.04 -0.04 1.67 1.68 2j57H1 ARG 305 HD2 0.08 0.15 -0.10 -0.04 3.22 3.32 2j57H1 ARG 305 HD3 0.07 -0.03 -0.07 -0.04 3.22 3.15 2j57H1 HIS 306 H -0.04 0.16 -0.32 -0.55 8.41 7.67 2j57H1 HIS 306 HA -0.07 0.28 0.41 -0.75 4.63 4.50 2j57H1 HIS 306 HB2 -0.31 0.03 0.16 -0.04 3.26 3.10 2j57H1 HIS 306 HB3 -0.37 0.14 0.12 -0.04 3.20 3.05 2j57H1 HIS 306 HD2 -0.10 0.01 -0.08 -0.04 6.97 6.75 2j57H1 HIS 306 HE1 0.36 -0.01 0.02 -0.04 7.75 8.08 2j57H1 LYS 307 H -0.18 -0.01 -0.43 -0.55 8.42 7.24 2j57H1 LYS 307 HA 0.11 0.39 0.83 -0.75 4.32 4.90 2j57H1 LYS 307 HB2 -0.01 -0.05 -0.00 -0.04 1.87 1.76 2j57H1 LYS 307 HB3 0.19 -0.01 0.10 -0.04 1.79 2.03 2j57H1 LYS 307 HG2 0.14 0.15 -0.07 -0.04 1.46 1.63 2j57H1 LYS 307 HG3 -0.35 -0.09 -0.11 -0.04 1.46 0.87 2j57H1 LYS 307 HD2 0.12 -0.03 -0.01 -0.04 1.69 1.73 2j57H1 LYS 307 HD3 0.43 -0.00 0.00 -0.04 1.68 2.07 2j57H1 LYS 307 HE2 0.29 0.02 -0.01 -0.04 2.99 3.25 2j57H1 LYS 307 HE3 0.23 -0.01 -0.03 -0.04 2.99 3.14 2j57H1 THR 308 H 0.00 0.27 -0.22 -0.55 8.28 7.78 2j57H1 THR 308 HA 0.02 -0.01 0.36 -0.75 4.39 4.01 2j57H1 THR 308 HB 0.01 -0.03 0.08 -0.04 4.32 4.35 2j57H1 THR 308 HG23 0.00 -0.05 0.02 -0.04 1.22 1.15 2j57H1 ALA 309 H 0.03 -0.03 0.07 -0.55 8.40 7.93 2j57H1 ALA 309 HA 0.07 0.22 0.50 -0.75 4.34 4.38 2j57H1 ALA 309 HB3 0.04 -0.06 -0.17 -0.04 1.41 1.18 2j57H1 SER 310 H 0.08 0.73 0.33 -0.55 8.46 9.05 2j57H1 SER 310 HA 0.07 0.13 0.85 -0.75 4.49 4.79 2j57H1 SER 310 HB2 0.13 0.02 0.02 -0.04 3.95 4.08 2j57H1 SER 310 HB3 0.19 0.08 -0.15 -0.04 3.93 4.00 2j57H1 ARG 311 H 0.15 0.19 0.24 -0.55 8.46 8.49 2j57H1 ARG 311 HA -0.11 0.28 0.89 -0.75 4.34 4.65 2j57H1 ARG 311 HB2 -0.25 0.03 0.14 -0.04 1.90 1.78 2j57H1 ARG 311 HB3 -0.43 -0.13 0.19 -0.04 1.80 1.39 2j57H1 ARG 311 HG2 -0.09 0.05 -0.23 -0.04 1.67 1.36 2j57H1 ARG 311 HG3 -0.02 -0.04 -0.26 -0.04 1.67 1.31 2j57H1 ARG 311 HD2 -0.09 -0.03 -0.04 -0.04 3.22 3.02 2j57H1 ARG 311 HD3 -0.03 -0.00 -0.09 -0.04 3.22 3.05 2j57H1 PHE 312 H 0.29 0.33 0.17 -0.55 8.34 8.58 2j57H1 PHE 312 HA 0.13 0.29 1.35 -0.75 4.62 5.64 2j57H1 PHE 312 HB2 0.35 0.13 -0.01 -0.04 3.15 3.58 2j57H1 PHE 312 HB3 0.18 0.00 -0.02 -0.04 3.06 3.17 2j57H1 PHE 312 HD2 0.17 0.07 -0.08 -0.04 7.28 7.40 2j57H1 PHE 312 HE2 0.09 -0.01 -0.02 -0.04 7.38 7.39 2j57H1 PHE 312 HZ 0.16 -0.00 -0.03 -0.04 7.32 7.41 2j57H1 VAL 313 H 0.27 0.54 0.31 -0.55 8.24 8.81 2j57H1 VAL 313 HA 0.17 0.37 1.02 -0.75 4.13 4.94 2j57H1 VAL 313 HB 0.25 -0.07 -0.00 -0.04 2.12 2.26 2j57H1 VAL 313 HG13 0.21 -0.01 -0.26 -0.04 0.97 0.87 2j57H1 VAL 313 HG23 0.13 -0.01 -0.36 -0.04 0.95 0.67 2j57H1 VAL 314 H 0.06 0.51 0.30 -0.55 8.24 8.56 2j57H1 VAL 314 HA -0.16 0.17 1.10 -0.75 4.13 4.49 2j57H1 VAL 314 HB -0.12 0.06 0.14 -0.04 2.12 2.15 2j57H1 VAL 314 HG13 -0.11 -0.02 -0.01 -0.04 0.97 0.79 2j57H1 VAL 314 HG23 -0.02 0.05 -0.04 -0.04 0.95 0.89 2j57H1 VAL 315 H -0.26 0.67 0.38 -0.55 8.24 8.48 2j57H1 VAL 315 HA -0.32 0.40 1.06 -0.75 4.13 4.51 2j57H1 VAL 315 HB -0.31 -0.11 0.05 -0.04 2.12 1.70 2j57H1 VAL 315 HG13 -0.52 0.01 -0.16 -0.04 0.97 0.26 2j57H1 VAL 315 HG23 -0.23 0.02 -0.29 -0.04 0.95 0.42 2j57H1 LEU 316 H -0.24 0.69 0.30 -0.55 8.37 8.58 2j57H1 LEU 316 HA -0.12 0.14 0.98 -0.75 4.35 4.60 2j57H1 LEU 316 HB2 -0.07 0.09 -0.32 -0.04 1.64 1.30 2j57H1 LEU 316 HB3 -0.09 0.01 -0.26 -0.04 1.64 1.25 2j57H1 LEU 316 HG -0.05 -0.12 -0.18 -0.04 1.64 1.25 2j57H1 LEU 316 HD13 -0.03 0.03 -0.26 -0.04 0.93 0.63 2j57H1 LEU 316 HD23 -0.05 0.03 -0.26 -0.04 0.89 0.57 2j57H1 ASP 317 H -0.07 0.59 0.15 -0.55 8.40 8.53 2j57H1 ASP 317 HA -0.04 0.19 0.64 -0.75 4.63 4.67 2j57H1 ASP 317 HB2 -0.04 0.12 0.17 -0.04 2.71 2.91 2j57H1 ASP 317 HB3 -0.03 -0.18 0.23 -0.04 2.70 2.67 2j57H1 ALA 318 H 0.04 0.71 0.38 -0.55 8.40 8.98 2j57H1 ALA 318 HA 0.03 0.08 0.26 -0.75 4.34 3.95 2j57H1 ALA 318 HB3 0.16 -0.00 -0.09 -0.04 1.41 1.43 2j57H1 LYS 319 H 0.02 0.05 -0.14 -0.55 8.42 7.79 2j57H1 LYS 319 HA 0.01 0.13 0.47 -0.75 4.32 4.18 2j57H1 LYS 319 HB2 0.02 0.02 0.09 -0.04 1.87 1.96 2j57H1 LYS 319 HB3 0.01 -0.07 0.14 -0.04 1.79 1.82 2j57H1 LYS 319 HG2 0.00 -0.01 -0.07 -0.04 1.46 1.34 2j57H1 LYS 319 HG3 0.00 0.03 0.04 -0.04 1.46 1.50 2j57H1 LYS 319 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2j57H1 LYS 319 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2j57H1 LYS 319 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 2j57H1 LYS 319 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 2j57H1 THR 320 H -0.01 -0.03 -0.10 -0.55 8.28 7.60 2j57H1 THR 320 HA -0.01 0.24 0.52 -0.75 4.39 4.39 2j57H1 THR 320 HB -0.02 0.03 0.08 -0.04 4.32 4.38 2j57H1 THR 320 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.16 2j57H1 GLY 321 H -0.02 0.50 -0.19 -0.55 8.43 8.18 2j57H1 GLY 321 HA2 -0.03 0.06 0.20 -0.51 4.01 3.73 2j57H1 GLY 321 HA3 -0.03 0.07 0.59 -0.51 4.01 4.13 2j57H1 GLU 322 H -0.03 -0.07 -0.37 -0.55 8.60 7.58 2j57H1 GLU 322 HA -0.05 0.05 0.46 -0.75 4.29 4.00 2j57H1 GLU 322 HB2 -0.04 0.02 0.05 -0.04 2.09 2.08 2j57H1 GLU 322 HB3 -0.04 -0.11 0.10 -0.04 1.99 1.90 2j57H1 GLU 322 HG2 -0.05 0.05 -0.45 -0.04 2.34 1.84 2j57H1 GLU 322 HG3 -0.05 0.02 -0.01 -0.04 2.34 2.26 2j57H1 ARG 323 H -0.07 0.09 0.21 -0.55 8.46 8.13 2j57H1 ARG 323 HA -0.10 0.14 0.73 -0.75 4.34 4.36 2j57H1 ARG 323 HB2 -0.11 0.07 0.12 -0.04 1.90 1.94 2j57H1 ARG 323 HB3 -0.10 -0.07 0.11 -0.04 1.80 1.70 2j57H1 ARG 323 HG2 -0.13 -0.05 -0.32 -0.04 1.67 1.12 2j57H1 ARG 323 HG3 -0.15 0.13 0.19 -0.04 1.67 1.80 2j57H1 ARG 323 HD2 -0.15 -0.07 -0.09 -0.04 3.22 2.87 2j57H1 ARG 323 HD3 -0.17 0.05 -0.16 -0.04 3.22 2.89 2j57H1 LEU 324 H -0.14 0.79 0.51 -0.55 8.37 8.99 2j57H1 LEU 324 HA -0.08 0.12 0.83 -0.75 4.35 4.46 2j57H1 LEU 324 HB2 -0.15 0.03 -0.08 -0.04 1.64 1.39 2j57H1 LEU 324 HB3 -0.08 -0.03 0.02 -0.04 1.64 1.51 2j57H1 LEU 324 HG -0.10 0.01 -0.07 -0.04 1.64 1.43 2j57H1 LEU 324 HD13 -0.09 -0.01 -0.16 -0.04 0.93 0.63 2j57H1 LEU 324 HD23 -0.05 -0.00 -0.10 -0.04 0.89 0.70 2j57H1 ALA 325 H -0.21 0.33 0.34 -0.55 8.40 8.31 2j57H1 ALA 325 HA -0.19 0.09 0.61 -0.75 4.34 4.10 2j57H1 ALA 325 HB3 -0.53 0.04 -0.12 -0.04 1.41 0.76 2j57H1 LYS 326 H -0.23 0.33 0.09 -0.55 8.42 8.05 2j57H1 LYS 326 HA -0.22 0.23 0.80 -0.75 4.32 4.38 2j57H1 LYS 326 HB2 -0.18 0.01 -0.02 -0.04 1.87 1.63 2j57H1 LYS 326 HB3 -0.10 -0.03 0.13 -0.04 1.79 1.75 2j57H1 LYS 326 HG2 0.02 -0.00 -0.21 -0.04 1.46 1.23 2j57H1 LYS 326 HG3 -0.09 0.04 -0.06 -0.04 1.46 1.31 2j57H1 LYS 326 HD2 -0.38 -0.00 -0.03 -0.04 1.69 1.23 2j57H1 LYS 326 HD3 -0.34 -0.03 -0.05 -0.04 1.68 1.21 2j57H1 LYS 326 HE2 -0.69 -0.00 -0.13 -0.04 2.99 2.13 2j57H1 LYS 326 HE3 -0.56 0.03 -0.14 -0.04 2.99 2.28 2j57H1 PHE 327 H -0.10 0.77 0.27 -0.55 8.34 8.73 2j57H1 PHE 327 HA 0.08 0.14 0.95 -0.75 4.62 5.03 2j57H1 PHE 327 HB2 0.04 -0.05 0.05 -0.04 3.15 3.14 2j57H1 PHE 327 HB3 0.03 0.12 -0.08 -0.04 3.06 3.09 2j57H1 PHE 327 HD2 0.05 0.01 -0.13 -0.04 7.28 7.17 2j57H1 PHE 327 HE2 0.07 0.07 -0.17 -0.04 7.38 7.30 2j57H1 PHE 327 HZ 0.04 0.27 -0.30 -0.04 7.32 7.28 2j57H1 GLU 328 H 0.22 0.19 0.18 -0.55 8.60 8.65 2j57H1 GLU 328 HA -0.32 0.19 0.90 -0.75 4.29 4.31 2j57H1 GLU 328 HB2 0.15 0.00 0.13 -0.04 2.09 2.33 2j57H1 GLU 328 HB3 -0.00 0.00 0.14 -0.04 1.99 2.09 2j57H1 GLU 328 HG2 -0.31 -0.09 -0.02 -0.04 2.34 1.88 2j57H1 GLU 328 HG3 -0.66 0.03 0.06 -0.04 2.34 1.72 2j57H1 MET 329 H -0.27 0.83 0.36 -0.55 8.47 8.85 2j57H1 MET 329 HA -0.03 0.15 0.16 -0.75 4.52 4.05 2j57H1 MET 329 HB2 -0.10 0.09 0.07 -0.04 2.15 2.17 2j57H1 MET 329 HB3 -0.06 -0.06 -0.03 -0.04 2.03 1.84 2j57H1 MET 329 HG2 -0.00 0.08 -0.20 -0.04 2.63 2.47 2j57H1 MET 329 HG3 -0.01 0.01 -0.27 -0.04 2.56 2.25 2j57H1 MET 329 HE3 -0.48 -0.01 -0.21 -0.04 2.10 1.35 2j57H1 GLY 330 H -0.22 0.10 -0.04 -0.55 8.43 7.72 2j57H1 GLY 330 HA2 -0.27 -0.02 0.32 -0.51 4.01 3.53 2j57H1 GLY 330 HA3 -0.33 0.17 0.74 -0.51 4.01 4.08 2j57H1 HIS 331 H -0.16 0.17 -0.30 -0.55 8.41 7.58 2j57H1 HIS 331 HA -0.14 0.12 0.67 -0.75 4.63 4.52 2j57H1 HIS 331 HB2 -0.39 0.03 -0.30 -0.04 3.26 2.57 2j57H1 HIS 331 HB3 -0.22 -0.07 -0.06 -0.04 3.20 2.81 2j57H1 HIS 331 HD2 -0.66 0.11 -0.21 -0.04 6.97 6.16 2j57H1 HIS 331 HE1 -0.11 -0.04 -0.05 -0.04 7.75 7.51 2j57H1 GLU 332 H 0.09 0.14 0.06 -0.55 8.60 8.34 2j57H1 GLU 332 HA 0.02 0.18 0.50 -0.75 4.29 4.24 2j57H1 GLU 332 HB2 0.06 -0.10 0.20 -0.04 2.09 2.20 2j57H1 GLU 332 HB3 0.04 0.01 -0.04 -0.04 1.99 1.96 2j57H1 GLU 332 HG2 0.02 -0.04 -0.03 -0.04 2.34 2.25 2j57H1 GLU 332 HG3 0.03 0.00 0.00 -0.04 2.34 2.33 2j57H1 ILE 333 H 0.05 0.76 0.25 -0.55 8.25 8.76 2j57H1 ILE 333 HA 0.11 0.07 0.55 -0.75 4.18 4.15 2j57H1 ILE 333 HB 0.07 0.16 0.05 -0.04 1.89 2.14 2j57H1 ILE 333 HG12 0.03 0.16 -0.20 -0.04 1.49 1.44 2j57H1 ILE 333 HG13 0.04 0.00 -0.20 -0.04 1.21 1.02 2j57H1 ILE 333 HG23 0.10 -0.02 -0.28 -0.04 0.93 0.69 2j57H1 ILE 333 HD13 0.16 -0.00 -0.54 -0.04 0.88 0.46 2j57H1 ASP 334 H 0.08 0.60 0.54 -0.55 8.40 9.07 2j57H1 ASP 334 HA 0.10 0.20 0.97 -0.75 4.63 5.16 2j57H1 ASP 334 HB2 0.04 0.08 0.28 -0.04 2.71 3.07 2j57H1 ASP 334 HB3 0.09 0.02 0.15 -0.04 2.70 2.92 2j57H1 SER 335 H 0.10 0.34 0.30 -0.55 8.46 8.65 2j57H1 SER 335 HA 0.13 0.31 1.03 -0.75 4.49 5.22 2j57H1 SER 335 HB2 0.11 -0.10 0.05 -0.04 3.95 3.96 2j57H1 SER 335 HB3 0.14 0.06 0.05 -0.04 3.93 4.14 2j57H1 ILE 336 H 0.12 0.71 0.29 -0.55 8.25 8.82 2j57H1 ILE 336 HA 0.12 0.32 0.94 -0.75 4.18 4.82 2j57H1 ILE 336 HB 0.09 -0.04 -0.00 -0.04 1.89 1.90 2j57H1 ILE 336 HG12 0.13 0.09 -0.10 -0.04 1.49 1.56 2j57H1 ILE 336 HG13 0.13 0.00 -0.34 -0.04 1.21 0.96 2j57H1 ILE 336 HG23 0.10 -0.01 -0.19 -0.04 0.93 0.79 2j57H1 ILE 336 HD13 0.17 0.02 -0.33 -0.04 0.88 0.70 2j57H1 ASN 337 H 0.13 0.51 0.33 -0.55 8.53 8.95 2j57H1 ASN 337 HA 0.10 0.08 0.35 -0.75 4.76 4.53 2j57H1 ASN 337 HB2 0.14 0.09 -0.13 -0.04 2.88 2.94 2j57H1 ASN 337 HB3 0.23 -0.07 -0.11 -0.04 2.79 2.79 2j57H1 ASN 337 HD21 0.13 -0.07 0.17 -0.04 7.03 7.21 2j57H1 ASN 337 HD22 0.11 0.30 -0.04 -0.04 7.74 8.07 2j57H1 VAL 338 H 0.09 0.28 0.21 -0.55 8.24 8.27 2j57H1 VAL 338 HA -0.16 0.23 0.95 -0.75 4.13 4.39 2j57H1 VAL 338 HB -0.10 0.11 0.13 -0.04 2.12 2.22 2j57H1 VAL 338 HG13 -0.74 -0.03 -0.23 -0.04 0.97 -0.07 2j57H1 VAL 338 HG23 0.00 -0.04 -0.17 -0.04 0.95 0.70 2j57H1 SER 339 H -0.09 0.24 0.28 -0.55 8.46 8.34 2j57H1 SER 339 HA 0.16 0.24 0.83 -0.75 4.49 4.97 2j57H1 SER 339 HB2 0.09 0.08 0.16 -0.04 3.95 4.24 2j57H1 SER 339 HB3 0.17 0.08 0.16 -0.04 3.93 4.29 2j57H1 GLN 340 H 0.04 0.21 0.24 -0.55 8.47 8.41 2j57H1 GLN 340 HA -0.29 0.20 0.75 -0.75 4.36 4.27 2j57H1 GLN 340 HB2 -0.04 0.00 0.23 -0.04 2.15 2.30 2j57H1 GLN 340 HB3 -0.17 -0.07 0.27 -0.04 2.02 2.01 2j57H1 GLN 340 HG2 -0.01 0.11 -0.08 -0.04 2.40 2.38 2j57H1 GLN 340 HG3 -0.04 -0.02 0.07 -0.04 2.39 2.35 2j57H1 GLN 340 HE21 -0.05 0.38 0.28 -0.04 6.97 7.54 2j57H1 GLN 340 HE22 0.02 0.06 0.04 -0.04 7.69 7.76 2j57H1 ASP 341 H 0.08 -0.01 -0.15 -0.55 8.40 7.78 2j57H1 ASP 341 HA 0.05 0.22 0.82 -0.75 4.63 4.96 2j57H1 ASP 341 HB2 0.04 -0.08 0.13 -0.04 2.71 2.77 2j57H1 ASP 341 HB3 0.04 0.00 0.08 -0.04 2.70 2.78 2j57H1 GLU 342 H 0.05 0.11 0.08 -0.55 8.60 8.29 2j57H1 GLU 342 HA 0.08 0.10 -0.02 -0.75 4.29 3.70 2j57H1 GLU 342 HB2 0.03 -0.05 0.11 -0.04 2.09 2.13 2j57H1 GLU 342 HB3 0.02 0.07 -0.09 -0.04 1.99 1.95 2j57H1 GLU 342 HG2 0.04 0.05 0.01 -0.04 2.34 2.40 2j57H1 GLU 342 HG3 0.03 -0.04 0.04 -0.04 2.34 2.33 2j57H1 LYS 343 H 0.02 -0.02 -0.26 -0.55 8.42 7.61 2j57H1 LYS 343 HA -0.03 0.22 0.73 -0.75 4.32 4.49 2j57H1 LYS 343 HB2 -0.00 -0.08 0.07 -0.04 1.87 1.82 2j57H1 LYS 343 HB3 -0.01 0.02 0.16 -0.04 1.79 1.91 2j57H1 LYS 343 HG2 -0.01 0.06 0.03 -0.04 1.46 1.50 2j57H1 LYS 343 HG3 -0.00 -0.01 -0.16 -0.04 1.46 1.24 2j57H1 LYS 343 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 2j57H1 LYS 343 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 2j57H1 LYS 343 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2j57H1 LYS 343 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 2j57H1 PRO 344 HA 0.01 -0.14 -0.02 -0.51 4.44 3.77 2j57H1 PRO 344 HB2 -0.04 0.14 -0.01 -0.04 2.28 2.32 2j57H1 PRO 344 HB3 0.18 0.22 0.02 -0.04 2.02 2.40 2j57H1 PRO 344 HG2 -0.12 -0.07 -0.09 -0.04 2.03 1.71 2j57H1 PRO 344 HG3 -0.56 0.03 -0.05 -0.04 2.03 1.41 2j57H1 PRO 344 HD2 -0.12 0.09 -0.01 -0.04 3.68 3.59 2j57H1 PRO 344 HD3 -0.14 0.31 -0.27 -0.04 3.65 3.51 2j57H1 LEU 345 H -0.12 -0.02 0.20 -0.55 8.37 7.88 2j57H1 LEU 345 HA -0.16 0.18 0.94 -0.75 4.35 4.57 2j57H1 LEU 345 HB2 -0.67 -0.09 0.02 -0.04 1.64 0.86 2j57H1 LEU 345 HB3 -0.38 0.12 0.03 -0.04 1.64 1.36 2j57H1 LEU 345 HG -0.08 -0.11 -0.03 -0.04 1.64 1.38 2j57H1 LEU 345 HD13 0.05 0.01 -0.18 -0.04 0.93 0.77 2j57H1 LEU 345 HD23 -0.06 0.03 -0.09 -0.04 0.89 0.73 2j57H1 LEU 346 H -0.16 0.86 0.23 -0.55 8.37 8.75 2j57H1 LEU 346 HA -0.24 0.20 0.90 -0.75 4.35 4.45 2j57H1 LEU 346 HB2 -0.06 -0.04 -0.10 -0.04 1.64 1.39 2j57H1 LEU 346 HB3 -0.03 -0.05 -0.18 -0.04 1.64 1.34 2j57H1 LEU 346 HG -0.05 0.01 -0.41 -0.04 1.64 1.15 2j57H1 LEU 346 HD13 -0.07 0.04 -0.09 -0.04 0.93 0.76 2j57H1 LEU 346 HD23 0.15 0.01 -0.19 -0.04 0.89 0.82 2j57H1 TYR 347 H -0.06 0.70 0.23 -0.55 8.29 8.61 2j57H1 TYR 347 HA 0.07 0.19 0.73 -0.75 4.56 4.80 2j57H1 TYR 347 HB2 0.03 -0.05 -0.05 -0.04 3.06 2.95 2j57H1 TYR 347 HB3 0.03 0.01 -0.17 -0.04 2.98 2.81 2j57H1 TYR 347 HD2 0.02 0.03 -0.34 -0.04 7.15 6.82 2j57H1 TYR 347 HE2 0.01 0.01 -0.23 -0.04 6.85 6.60 2j57H1 ALA 348 H 0.23 0.56 0.27 -0.55 8.40 8.91 2j57H1 ALA 348 HA 0.12 0.28 1.03 -0.75 4.34 5.02 2j57H1 ALA 348 HB3 0.12 -0.01 -0.13 -0.04 1.41 1.35 2j57H1 LEU 349 H 0.11 0.93 0.39 -0.55 8.37 9.25 2j57H1 LEU 349 HA 0.02 0.21 0.89 -0.75 4.35 4.72 2j57H1 LEU 349 HB2 0.02 -0.03 -0.18 -0.04 1.64 1.41 2j57H1 LEU 349 HB3 0.05 0.00 0.02 -0.04 1.64 1.67 2j57H1 LEU 349 HG -0.03 0.02 -0.53 -0.04 1.64 1.06 2j57H1 LEU 349 HD13 -0.11 0.06 -0.37 -0.04 0.93 0.46 2j57H1 LEU 349 HD23 -0.01 -0.03 -0.54 -0.04 0.89 0.28 2j57H1 SER 350 H 0.02 0.69 0.37 -0.55 8.46 8.98 2j57H1 SER 350 HA 0.07 0.08 1.04 -0.75 4.49 4.93 2j57H1 SER 350 HB2 0.27 0.12 0.10 -0.04 3.95 4.40 2j57H1 SER 350 HB3 0.10 -0.07 0.27 -0.04 3.93 4.19 2j57H1 THR 351 H -0.00 0.17 0.21 -0.55 8.28 8.10 2j57H1 THR 351 HA -0.08 0.25 0.53 -0.75 4.39 4.33 2j57H1 THR 351 HB -0.05 -0.07 0.07 -0.04 4.32 4.23 2j57H1 THR 351 HG23 -0.15 -0.03 -0.12 -0.04 1.22 0.87 2j57H1 GLY 352 H 0.01 0.05 -0.02 -0.55 8.43 7.93 2j57H1 GLY 352 HA2 0.03 0.19 0.52 -0.51 4.01 4.23 2j57H1 GLY 352 HA3 0.02 0.00 0.31 -0.51 4.01 3.83 2j57H1 ASP 353 H 0.03 0.00 -0.18 -0.55 8.40 7.70 2j57H1 ASP 353 HA 0.01 0.14 0.41 -0.75 4.63 4.44 2j57H1 ASP 353 HB2 0.04 -0.03 0.01 -0.04 2.71 2.70 2j57H1 ASP 353 HB3 0.03 0.01 0.04 -0.04 2.70 2.73 2j57H1 LYS 354 H -0.05 0.09 -0.67 -0.55 8.42 7.24 2j57H1 LYS 354 HA -0.12 0.11 0.22 -0.75 4.32 3.77 2j57H1 LYS 354 HB2 -0.12 -0.02 0.11 -0.04 1.87 1.80 2j57H1 LYS 354 HB3 -0.17 -0.06 -0.14 -0.04 1.79 1.37 2j57H1 LYS 354 HG2 -0.07 0.12 -0.30 -0.04 1.46 1.17 2j57H1 LYS 354 HG3 -0.05 0.18 -0.24 -0.04 1.46 1.31 2j57H1 LYS 354 HD2 -0.03 -0.07 -0.61 -0.04 1.69 0.94 2j57H1 LYS 354 HD3 -0.05 -0.09 -0.13 -0.04 1.68 1.37 2j57H1 LYS 354 HE2 0.04 0.05 0.06 -0.04 2.99 3.11 2j57H1 LYS 354 HE3 0.04 0.10 0.03 -0.04 2.99 3.12 2j57H1 THR 355 H -0.16 0.32 0.00 -0.55 8.28 7.89 2j57H1 THR 355 HA -0.32 0.29 0.99 -0.75 4.39 4.59 2j57H1 THR 355 HB -0.53 -0.09 -0.10 -0.04 4.32 3.57 2j57H1 THR 355 HG23 -0.84 -0.02 -0.39 -0.04 1.22 -0.07 2j57H1 LEU 356 H -0.32 0.68 0.26 -0.55 8.37 8.44 2j57H1 LEU 356 HA -0.16 0.16 0.92 -0.75 4.35 4.52 2j57H1 LEU 356 HB2 -0.15 0.02 -0.04 -0.04 1.64 1.42 2j57H1 LEU 356 HB3 -0.16 -0.03 0.11 -0.04 1.64 1.52 2j57H1 LEU 356 HG 0.03 0.03 -0.57 -0.04 1.64 1.09 2j57H1 LEU 356 HD13 0.04 0.01 -0.26 -0.04 0.93 0.68 2j57H1 LEU 356 HD23 -0.13 -0.01 -0.23 -0.04 0.89 0.48 2j57H1 TYR 357 H 0.02 0.78 0.27 -0.55 8.29 8.80 2j57H1 TYR 357 HA -0.03 0.06 0.82 -0.75 4.56 4.65 2j57H1 TYR 357 HB2 0.17 0.07 0.13 -0.04 3.06 3.39 2j57H1 TYR 357 HB3 0.12 0.02 0.01 -0.04 2.98 3.09 2j57H1 TYR 357 HD2 -0.10 0.08 -0.07 -0.04 7.15 7.02 2j57H1 TYR 357 HE2 -0.29 -0.04 -0.09 -0.04 6.85 6.39 2j57H1 ILE 358 H 0.06 0.66 0.38 -0.55 8.25 8.81 2j57H1 ILE 358 HA 0.18 0.18 0.95 -0.75 4.18 4.74 2j57H1 ILE 358 HB 0.03 -0.04 0.07 -0.04 1.89 1.92 2j57H1 ILE 358 HG12 0.34 -0.02 -0.20 -0.04 1.49 1.57 2j57H1 ILE 358 HG13 0.11 -0.06 -0.57 -0.04 1.21 0.65 2j57H1 ILE 358 HG23 0.03 0.04 -0.14 -0.04 0.93 0.81 2j57H1 ILE 358 HD13 0.04 0.01 -0.18 -0.04 0.88 0.71 2j57H1 HIS 359 H 0.12 0.69 0.27 -0.55 8.41 8.95 2j57H1 HIS 359 HA -0.05 0.11 0.95 -0.75 4.63 4.89 2j57H1 HIS 359 HB2 -0.07 0.05 -0.10 -0.04 3.26 3.10 2j57H1 HIS 359 HB3 -0.13 0.04 -0.45 -0.04 3.20 2.62 2j57H1 HIS 359 HD2 0.09 0.04 -0.45 -0.04 6.97 6.61 2j57H1 HIS 359 HE1 -0.03 0.17 0.02 -0.04 7.75 7.87 2j57H1 ASP 360 H -0.05 0.71 0.20 -0.55 8.40 8.71 2j57H1 ASP 360 HA -0.06 0.14 0.72 -0.75 4.63 4.68 2j57H1 ASP 360 HB2 -0.06 0.11 0.13 -0.04 2.71 2.85 2j57H1 ASP 360 HB3 -0.08 -0.12 0.22 -0.04 2.70 2.68 2j57H1 ALA 361 H -0.06 0.46 0.16 -0.55 8.40 8.41 2j57H1 ALA 361 HA 0.05 0.08 0.27 -0.75 4.34 3.99 2j57H1 ALA 361 HB3 0.02 0.03 -0.22 -0.04 1.41 1.19 2j57H1 GLU 362 H 0.01 0.05 -0.28 -0.55 8.60 7.83 2j57H1 GLU 362 HA 0.14 0.15 0.44 -0.75 4.29 4.27 2j57H1 GLU 362 HB2 0.01 0.01 0.03 -0.04 2.09 2.11 2j57H1 GLU 362 HB3 0.01 -0.08 0.04 -0.04 1.99 1.92 2j57H1 GLU 362 HG2 0.02 -0.02 -0.04 -0.04 2.34 2.26 2j57H1 GLU 362 HG3 0.05 0.03 -0.19 -0.04 2.34 2.19 2j57H1 SER 363 H -0.07 -0.00 -0.09 -0.55 8.46 7.75 2j57H1 SER 363 HA 0.05 0.22 0.59 -0.75 4.49 4.60 2j57H1 SER 363 HB2 -0.04 0.04 0.09 -0.04 3.95 4.01 2j57H1 SER 363 HB3 -0.02 -0.00 0.02 -0.04 3.93 3.89 2j57H1 GLY 364 H -0.46 0.35 -0.19 -0.55 8.43 7.59 2j57H1 GLY 364 HA2 -1.02 0.05 0.16 -0.51 4.01 2.69 2j57H1 GLY 364 HA3 -1.58 0.09 0.45 -0.51 4.01 2.46 2j57H1 GLU 365 H -0.17 -0.06 -0.22 -0.55 8.60 7.60 2j57H1 GLU 365 HA -0.06 0.15 0.28 -0.75 4.29 3.90 2j57H1 GLU 365 HB2 -0.08 -0.07 -0.08 -0.04 2.09 1.82 2j57H1 GLU 365 HB3 -0.07 0.09 -0.01 -0.04 1.99 1.96 2j57H1 GLU 365 HG2 -0.10 -0.09 -0.13 -0.04 2.34 1.99 2j57H1 GLU 365 HG3 -0.06 -0.03 -0.01 -0.04 2.34 2.20 2j57H1 GLU 366 H -0.15 0.18 0.18 -0.55 8.60 8.26 2j57H1 GLU 366 HA -0.86 0.07 0.54 -0.75 4.29 3.28 2j57H1 GLU 366 HB2 -0.42 0.11 0.11 -0.04 2.09 1.85 2j57H1 GLU 366 HB3 -0.16 -0.03 0.14 -0.04 1.99 1.90 2j57H1 GLU 366 HG2 -0.12 -0.02 -0.27 -0.04 2.34 1.88 2j57H1 GLU 366 HG3 -0.30 -0.01 -0.04 -0.04 2.34 1.95 2j57H1 LEU 367 H -0.18 0.65 0.57 -0.55 8.37 8.86 2j57H1 LEU 367 HA -0.07 0.08 0.68 -0.75 4.35 4.29 2j57H1 LEU 367 HB2 -0.05 0.08 0.06 -0.04 1.64 1.69 2j57H1 LEU 367 HB3 -0.04 -0.02 -0.01 -0.04 1.64 1.53 2j57H1 LEU 367 HG -0.08 0.02 0.05 -0.04 1.64 1.59 2j57H1 LEU 367 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.70 2j57H1 LEU 367 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 2j57H1 ARG 368 H -0.06 0.50 0.36 -0.55 8.46 8.71 2j57H1 ARG 368 HA -0.02 0.03 0.58 -0.75 4.34 4.17 2j57H1 ARG 368 HB2 -0.02 -0.05 0.16 -0.04 1.90 1.94 2j57H1 ARG 368 HB3 -0.02 0.13 -0.09 -0.04 1.80 1.77 2j57H1 ARG 368 HG2 -0.01 -0.08 -0.12 -0.04 1.67 1.42 2j57H1 ARG 368 HG3 -0.01 -0.03 -0.25 -0.04 1.67 1.34 2j57H1 ARG 368 HD2 0.00 0.09 -0.46 -0.04 3.22 2.82 2j57H1 ARG 368 HD3 -0.01 0.09 -0.51 -0.04 3.22 2.74 2j57H1 SER 369 H -0.03 0.17 0.28 -0.55 8.46 8.33 2j57H1 SER 369 HA -0.08 0.25 0.80 -0.75 4.49 4.71 2j57H1 SER 369 HB2 -0.37 0.05 -0.02 -0.04 3.95 3.56 2j57H1 SER 369 HB3 0.06 0.02 -0.12 -0.04 3.93 3.86 2j57H1 VAL 370 H -0.25 0.54 0.19 -0.55 8.24 8.17 2j57H1 VAL 370 HA -0.12 0.11 0.90 -0.75 4.13 4.26 2j57H1 VAL 370 HB -0.17 -0.07 0.09 -0.04 2.12 1.93 2j57H1 VAL 370 HG13 -0.14 0.04 -0.15 -0.04 0.97 0.68 2j57H1 VAL 370 HG23 -0.08 0.05 -0.33 -0.04 0.95 0.54 2j57H1 ASN 371 H -0.14 0.11 0.14 -0.55 8.53 8.08 2j57H1 ASN 371 HA -0.24 0.19 0.86 -0.75 4.76 4.81 2j57H1 ASN 371 HB2 -0.13 0.05 0.15 -0.04 2.88 2.90 2j57H1 ASN 371 HB3 -0.14 -0.08 -0.01 -0.04 2.79 2.52 2j57H1 ASN 371 HD21 -0.05 0.45 0.09 -0.04 7.03 7.48 2j57H1 ASN 371 HD22 -0.06 -0.08 -0.02 -0.04 7.74 7.54 2j57H1 GLN 372 H -0.17 0.27 0.21 -0.55 8.47 8.23 2j57H1 GLN 372 HA -0.15 0.08 0.34 -0.75 4.36 3.88 2j57H1 GLN 372 HB2 -0.11 0.10 -0.16 -0.04 2.15 1.94 2j57H1 GLN 372 HB3 -0.09 -0.03 0.21 -0.04 2.02 2.08 2j57H1 GLN 372 HG2 -0.07 0.03 0.05 -0.04 2.40 2.36 2j57H1 GLN 372 HG3 -0.08 -0.06 -0.09 -0.04 2.39 2.12 2j57H1 GLN 372 HE21 -0.02 0.07 0.01 -0.04 6.97 6.98 2j57H1 GLN 372 HE22 -0.03 -0.04 0.01 -0.04 7.69 7.58 2j57H1 LEU 373 H -0.32 0.55 -0.06 -0.55 8.37 7.99 2j57H1 LEU 373 HA -1.47 0.09 0.46 -0.75 4.35 2.68 2j57H1 LEU 373 HB2 -0.39 0.00 -0.13 -0.04 1.64 1.09 2j57H1 LEU 373 HB3 -0.70 -0.07 -0.05 -0.04 1.64 0.77 2j57H1 LEU 373 HG -0.41 0.09 -0.35 -0.04 1.64 0.93 2j57H1 LEU 373 HD13 -0.28 -0.05 -0.14 -0.04 0.93 0.41 2j57H1 LEU 373 HD23 -0.80 -0.00 -0.22 -0.04 0.89 -0.17 2j57H1 GLY 374 H -0.16 0.39 -0.11 -0.55 8.43 8.00 2j57H1 GLY 374 HA2 -0.13 0.06 0.28 -0.51 4.01 3.71 2j57H1 GLY 374 HA3 0.03 -0.05 0.43 -0.51 4.01 3.92 2j57H1 HIS 375 H -0.03 -0.01 0.18 -0.55 8.41 8.01 2j57H1 HIS 375 HA 0.02 0.20 0.57 -0.75 4.63 4.66 2j57H1 HIS 375 HB2 0.02 -0.08 0.11 -0.04 3.26 3.27 2j57H1 HIS 375 HB3 0.09 0.07 0.00 -0.04 3.20 3.32 2j57H1 HIS 375 HD2 0.04 0.03 0.02 -0.04 6.97 7.02 2j57H1 HIS 375 HE1 0.02 0.00 -0.04 -0.04 7.75 7.69 2j57H1 GLY 376 H -0.09 -0.10 0.02 -0.55 8.43 7.72 2j57H1 GLY 376 HA2 -0.18 0.38 0.66 -0.51 4.01 4.37 2j57H1 GLY 376 HA3 -0.81 -0.08 0.32 -0.51 4.01 2.93 2j57H1 PRO 377 HA -0.08 -0.01 0.55 -0.51 4.44 4.39 2j57H1 PRO 377 HB2 -0.09 -0.02 -0.21 -0.04 2.28 1.92 2j57H1 PRO 377 HB3 -0.09 0.12 -0.05 -0.04 2.02 1.95 2j57H1 PRO 377 HG2 -0.12 -0.02 -0.07 -0.04 2.03 1.78 2j57H1 PRO 377 HG3 -0.19 0.05 -0.11 -0.04 2.03 1.74 2j57H1 PRO 377 HD2 -0.11 0.24 0.05 -0.04 3.68 3.81 2j57H1 PRO 377 HD3 -0.13 0.23 -0.11 -0.04 3.65 3.60 2j57H1 GLN 378 H -0.05 0.45 0.47 -0.55 8.47 8.79 2j57H1 GLN 378 HA -0.11 0.12 0.96 -0.75 4.36 4.58 2j57H1 GLN 378 HB2 -0.20 -0.01 0.17 -0.04 2.15 2.07 2j57H1 GLN 378 HB3 -0.45 0.02 0.07 -0.04 2.02 1.62 2j57H1 GLN 378 HG2 -0.62 -0.03 -0.02 -0.04 2.40 1.68 2j57H1 GLN 378 HG3 -0.44 0.23 -0.30 -0.04 2.39 1.83 2j57H1 GLN 378 HE21 -1.70 -0.02 0.01 -0.04 6.97 5.22 2j57H1 GLN 378 HE22 -1.46 0.01 0.01 -0.04 7.69 6.21 2j57H1 VAL 379 H 0.06 0.31 0.34 -0.55 8.24 8.40 2j57H1 VAL 379 HA 0.20 0.21 1.02 -0.75 4.13 4.80 2j57H1 VAL 379 HB 0.12 -0.08 0.13 -0.04 2.12 2.24 2j57H1 VAL 379 HG13 0.09 0.02 -0.13 -0.04 0.97 0.91 2j57H1 VAL 379 HG23 0.36 -0.00 -0.11 -0.04 0.95 1.16 2j57H1 ILE 380 H 0.11 0.27 0.23 -0.55 8.25 8.32 2j57H1 ILE 380 HA 0.03 0.34 0.99 -0.75 4.18 4.79 2j57H1 ILE 380 HB 0.09 0.05 -0.07 -0.04 1.89 1.92 2j57H1 ILE 380 HG12 0.01 -0.00 -0.26 -0.04 1.49 1.20 2j57H1 ILE 380 HG13 0.08 -0.06 -0.30 -0.04 1.21 0.89 2j57H1 ILE 380 HG23 -0.05 -0.01 -0.26 -0.04 0.93 0.57 2j57H1 ILE 380 HD13 0.12 -0.01 -0.42 -0.04 0.88 0.52 2j57H1 THR 381 H 0.06 0.64 0.32 -0.55 8.28 8.75 2j57H1 THR 381 HA 0.04 0.16 1.00 -0.75 4.39 4.84 2j57H1 THR 381 HB -0.04 -0.08 -0.03 -0.04 4.32 4.13 2j57H1 THR 381 HG23 -0.10 0.02 -0.06 -0.04 1.22 1.04 2j57H1 THR 382 H 0.07 0.21 0.23 -0.55 8.28 8.24 2j57H1 THR 382 HA 0.13 0.17 0.79 -0.75 4.39 4.73 2j57H1 THR 382 HB 0.12 0.08 0.28 -0.04 4.32 4.76 2j57H1 THR 382 HG23 0.13 -0.00 -0.19 -0.04 1.22 1.11 2j57H1 ALA 383 H 0.10 0.22 0.16 -0.55 8.40 8.33 2j57H1 ALA 383 HA 0.02 0.18 0.84 -0.75 4.34 4.63 2j57H1 ALA 383 HB3 0.03 0.06 0.00 -0.04 1.41 1.46 2j57H1 ASP 384 H 0.02 0.16 0.11 -0.55 8.40 8.14 2j57H1 ASP 384 HA -0.00 0.06 0.97 -0.75 4.63 4.91 2j57H1 ASP 384 HB2 0.01 0.04 0.13 -0.04 2.71 2.85 2j57H1 ASP 384 HB3 0.01 -0.01 0.28 -0.04 2.70 2.94 2j57H1 MET 385 H 0.01 0.16 -0.10 -0.55 8.47 7.99 2j57H1 MET 385 HA 0.01 0.32 0.46 -0.75 4.52 4.55 2j57H1 MET 385 HB2 0.02 -0.15 -0.00 -0.04 2.15 1.98 2j57H1 MET 385 HB3 0.02 0.04 0.04 -0.04 2.03 2.08 2j57H1 MET 385 HG2 0.01 0.29 -0.12 -0.04 2.63 2.77 2j57H1 MET 385 HG3 0.02 -0.05 -0.21 -0.04 2.56 2.29 2j57H1 MET 385 HE3 0.02 0.06 -0.24 -0.04 2.10 1.90 2j57H1 GLY 386 H -0.01 0.01 -0.35 -0.55 8.43 7.54 2j57H1 GLY 386 HA2 0.01 0.12 0.03 -0.51 4.01 3.66 2j57H1 GLY 386 HA3 -0.00 0.02 0.12 -0.51 4.01 3.64