============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. TRP 4 1.040 52.327 1.710 22.086 -99.200 -91.000 TRP6 4 1.020 51.569 -0.067 23.457 -99.200 -91.000 TYR 7 0.840 67.793 0.019 25.654 -99.200 -91.000 TYR 9 0.840 61.495 -1.211 15.968 -99.200 -91.000 TYR 33 0.840 68.039 -35.418 5.160 -99.200 -91.000 TYR 34 0.840 68.689 -32.373 9.200 -99.200 -91.000 PHE 38 1.000 77.919 -31.676 9.931 -99.200 -91.000 HIS 39 0.900 82.992 -25.619 7.391 -99.200 -91.000 TYR 58 0.840 75.235 -19.820 10.471 -99.200 -91.000 TYR 70 0.840 74.837 -34.353 13.780 -99.200 -91.000 PHE 76 1.000 76.777 -11.766 21.384 -99.200 -91.000 TYR 83 0.840 74.237 -20.897 22.103 -99.200 -91.000 PHE 86 1.000 69.732 -31.073 21.731 -99.200 -91.000 HIS 87 0.900 65.496 -31.934 12.260 -99.200 -91.000 HIS 91 0.900 67.208 -27.193 10.793 -99.200 -91.000 PHE 92 1.000 65.107 -28.861 19.607 -99.200 -91.000 PHE 98 1.000 61.475 -27.663 19.602 -99.200 -91.000 HIS 102 0.900 69.432 -16.833 8.081 -99.200 -91.000 TYR 113 0.840 73.235 -5.376 20.025 -99.200 -91.000 TYR 121 0.840 64.288 -1.349 29.726 -99.200 -91.000 TYR 131 0.840 46.443 -5.575 31.692 -99.200 -91.000 HIS 133 0.900 47.861 3.532 34.224 -99.200 -91.000 TYR 136 0.840 39.604 -0.154 23.535 -99.200 -91.000 TYR 142 0.840 32.076 -12.499 36.371 -99.200 -91.000 HIS 146 0.900 44.184 -13.065 30.298 -99.200 -91.000 PHE 148 1.000 48.543 -14.653 28.927 -99.200 -91.000 HIS 151 0.900 50.665 -14.948 17.342 -99.200 -91.000 PHE 153 1.000 52.871 -11.315 19.116 -99.200 -91.000 HIS 157 0.900 52.270 -7.365 16.349 -99.200 -91.000 TRP 158 1.040 55.262 -2.249 19.760 -99.200 -91.000 TRP6 158 1.020 57.390 -1.252 19.906 -99.200 -91.000 TYR 161 0.840 52.014 -6.779 33.250 -99.200 -91.000 PHE 165 1.000 60.425 -5.057 19.164 -99.200 -91.000 TRP 167 1.040 63.987 -10.134 22.546 -99.200 -91.000 TRP6 167 1.020 63.316 -9.513 24.715 -99.200 -91.000 HIS 184 0.900 57.939 -8.329 26.694 -99.200 -91.000 HIS 190 0.900 55.600 -10.759 37.417 -99.200 -91.000 TYR 206 0.840 43.175 6.152 17.222 -99.200 -91.000 HIS 217 0.900 43.154 -2.695 8.861 -99.200 -91.000 TYR 243 0.840 44.760 19.505 12.130 -99.200 -91.000 PHE 248 1.000 35.093 15.786 27.924 -99.200 -91.000 HIS 251 0.900 32.513 14.120 24.230 -99.200 -91.000 PHE 259 1.000 38.682 6.644 13.240 -99.200 -91.000 TYR 273 0.840 32.353 11.101 18.376 -99.200 -91.000 TYR 286 0.840 46.777 6.227 13.279 -99.200 -91.000 PHE 287 1.000 49.099 11.415 12.031 -99.200 -91.000 TYR 297 0.840 61.417 5.703 17.691 -99.200 -91.000 TYR 300 0.840 64.381 13.134 16.760 -99.200 -91.000 PHE 303 1.000 63.012 13.641 7.891 -99.200 -91.000 HIS 320 0.900 63.516 14.675 -2.580 -99.200 -91.000 HIS 330 0.900 56.603 4.708 9.444 -99.200 -91.000 TYR 331 0.840 57.351 9.799 0.418 -99.200 -91.000 TYR 336 0.840 45.401 11.708 2.507 -99.200 -91.000 HIS 340 0.900 43.791 15.972 1.642 -99.200 -91.000 PHE 352 1.000 42.670 34.110 13.820 -99.200 -91.000 PHE 362 1.000 49.755 17.944 13.044 -99.200 -91.000 HIS 379 0.900 70.565 22.336 24.626 -99.200 -91.000 TYR 383 0.840 67.738 22.995 15.363 -99.200 -91.000 PHE 399 1.000 55.725 15.205 1.134 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xa6A1 PRO 21 HA -0.02 -0.03 0.19 -0.51 4.44 4.08 1xa6A1 PRO 21 HB2 -0.02 0.11 -0.12 -0.04 2.28 2.21 1xa6A1 PRO 21 HB3 -0.02 -0.11 0.03 -0.04 2.02 1.89 1xa6A1 PRO 21 HG2 -0.03 0.02 -0.05 -0.04 2.03 1.93 1xa6A1 PRO 21 HG3 -0.02 -0.06 -0.01 -0.04 2.03 1.89 1xa6A1 PRO 21 HD2 -0.02 -0.03 0.03 -0.04 3.68 3.62 1xa6A1 PRO 21 HD3 -0.02 -0.07 0.03 -0.04 3.65 3.54 1xa6A1 PRO 22 HA -0.09 0.10 0.68 -0.51 4.44 4.62 1xa6A1 PRO 22 HB2 -0.04 0.05 -0.00 -0.04 2.28 2.25 1xa6A1 PRO 22 HB3 -0.03 0.09 0.05 -0.04 2.02 2.10 1xa6A1 PRO 22 HG2 0.03 0.08 -0.08 -0.04 2.03 2.02 1xa6A1 PRO 22 HG3 0.06 0.04 0.03 -0.04 2.03 2.12 1xa6A1 PRO 22 HD2 0.01 -0.01 0.13 -0.04 3.68 3.77 1xa6A1 PRO 22 HD3 0.00 0.12 0.10 -0.04 3.65 3.83 1xa6A1 ILE 23 H -0.26 0.17 0.12 -0.55 8.25 7.73 1xa6A1 ILE 23 HA -0.26 0.04 0.29 -0.75 4.18 3.49 1xa6A1 ILE 23 HB -1.07 0.00 -0.05 -0.04 1.89 0.74 1xa6A1 ILE 23 HG12 -0.42 -0.00 0.13 -0.04 1.49 1.16 1xa6A1 ILE 23 HG13 -1.19 -0.04 0.03 -0.04 1.21 -0.04 1xa6A1 ILE 23 HG23 -0.33 0.00 0.06 -0.04 0.93 0.62 1xa6A1 ILE 23 HD13 -0.61 0.00 -0.00 -0.04 0.88 0.23 1xa6A1 TRP 24 H -0.29 0.08 -0.37 -0.55 7.97 6.84 1xa6A1 TRP 24 HA -0.04 0.20 0.68 -0.75 4.62 4.71 1xa6A1 TRP 24 HB2 -0.49 0.07 0.09 -0.04 3.23 2.85 1xa6A1 TRP 24 HB3 -0.87 -0.06 -0.05 -0.04 3.23 2.21 1xa6A1 TRP 24 HD1 -0.33 0.16 -0.32 -0.04 7.22 6.68 1xa6A1 TRP 24 HE1 -0.15 0.06 0.02 -0.04 10.20 10.09 1xa6A1 TRP 24 HE3 0.08 0.13 -0.16 -0.04 7.59 7.60 1xa6A1 TRP 24 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.34 1xa6A1 TRP 24 HZ3 0.09 -0.02 -0.27 -0.04 7.13 6.90 1xa6A1 TRP 24 HH2 0.06 -0.05 -0.11 -0.04 7.19 7.04 1xa6A1 LYS 25 H 0.31 0.45 0.32 -0.55 8.42 8.95 1xa6A1 LYS 25 HA 0.16 0.10 0.47 -0.75 4.32 4.29 1xa6A1 LYS 25 HB2 0.39 -0.08 0.20 -0.04 1.87 2.34 1xa6A1 LYS 25 HB3 0.29 -0.22 0.14 -0.04 1.79 1.97 1xa6A1 LYS 25 HG2 0.12 0.04 0.04 -0.04 1.46 1.62 1xa6A1 LYS 25 HG3 0.18 0.29 0.15 -0.04 1.46 2.03 1xa6A1 LYS 25 HD2 0.31 0.00 0.05 -0.04 1.69 2.01 1xa6A1 LYS 25 HD3 0.25 -0.15 0.05 -0.04 1.68 1.78 1xa6A1 LYS 25 HE2 0.08 -0.03 0.00 -0.04 2.99 3.00 1xa6A1 LYS 25 HE3 0.10 0.14 0.02 -0.04 2.99 3.21 1xa6A1 SER 26 H 0.15 0.17 0.21 -0.55 8.46 8.44 1xa6A1 SER 26 HA 0.44 0.20 1.01 -0.75 4.49 5.39 1xa6A1 SER 26 HB2 -0.31 -0.08 0.14 -0.04 3.95 3.66 1xa6A1 SER 26 HB3 -0.13 0.22 0.02 -0.04 3.93 4.00 1xa6A1 TYR 27 H 0.37 0.13 0.01 -0.55 8.29 8.25 1xa6A1 TYR 27 HA 0.07 0.16 0.36 -0.75 4.56 4.39 1xa6A1 TYR 27 HB2 0.09 0.05 0.14 -0.04 3.06 3.29 1xa6A1 TYR 27 HB3 0.40 -0.07 0.13 -0.04 2.98 3.40 1xa6A1 TYR 27 HD2 0.20 0.00 0.03 -0.04 7.15 7.34 1xa6A1 TYR 27 HE2 0.07 -0.00 -0.03 -0.04 6.85 6.85 1xa6A1 LEU 28 H 0.37 0.10 -0.06 -0.55 8.37 8.23 1xa6A1 LEU 28 HA -0.12 0.11 0.39 -0.75 4.35 3.97 1xa6A1 LEU 28 HB2 0.53 -0.09 0.12 -0.04 1.64 2.16 1xa6A1 LEU 28 HB3 0.36 0.02 0.02 -0.04 1.64 2.00 1xa6A1 LEU 28 HG 0.32 -0.06 0.10 -0.04 1.64 1.96 1xa6A1 LEU 28 HD13 0.39 0.03 0.07 -0.04 0.93 1.37 1xa6A1 LEU 28 HD23 -0.20 0.01 -0.01 -0.04 0.89 0.65 1xa6A1 TYR 29 H 0.25 0.09 -0.17 -0.55 8.29 7.90 1xa6A1 TYR 29 HA -0.77 -0.01 0.30 -0.75 4.56 3.33 1xa6A1 TYR 29 HB2 -0.93 -0.02 0.06 -0.04 3.06 2.13 1xa6A1 TYR 29 HB3 -0.04 0.11 0.08 -0.04 2.98 3.09 1xa6A1 TYR 29 HD2 -0.85 0.02 -0.17 -0.04 7.15 6.11 1xa6A1 TYR 29 HE2 0.03 -0.03 -0.02 -0.04 6.85 6.78 1xa6A1 GLN 30 H 0.15 0.65 -0.24 -0.55 8.47 8.49 1xa6A1 GLN 30 HA 0.08 -0.06 0.38 -0.75 4.36 4.00 1xa6A1 GLN 30 HB2 0.14 0.24 0.28 -0.04 2.15 2.77 1xa6A1 GLN 30 HB3 0.11 -0.06 -0.00 -0.04 2.02 2.02 1xa6A1 GLN 30 HG2 -0.11 -0.02 0.07 -0.04 2.40 2.30 1xa6A1 GLN 30 HG3 -0.02 0.01 -0.01 -0.04 2.39 2.33 1xa6A1 GLN 30 HE21 0.07 -0.05 -0.01 -0.04 6.97 6.94 1xa6A1 GLN 30 HE22 0.02 0.06 0.01 -0.04 7.69 7.73 1xa6A1 LEU 31 H -0.04 0.45 -0.12 -0.55 8.37 8.12 1xa6A1 LEU 31 HA 0.10 0.01 0.43 -0.75 4.35 4.13 1xa6A1 LEU 31 HB2 -0.12 0.08 0.30 -0.04 1.64 1.86 1xa6A1 LEU 31 HB3 0.05 -0.06 -0.02 -0.04 1.64 1.58 1xa6A1 LEU 31 HG -0.45 0.14 0.03 -0.04 1.64 1.32 1xa6A1 LEU 31 HD13 -0.73 -0.04 -0.04 -0.04 0.93 0.08 1xa6A1 LEU 31 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 1xa6A1 GLN 32 H 0.00 0.46 0.11 -0.55 8.47 8.49 1xa6A1 GLN 32 HA -0.01 -0.06 0.36 -0.75 4.36 3.91 1xa6A1 GLN 32 HB2 0.18 -0.09 0.10 -0.04 2.15 2.29 1xa6A1 GLN 32 HB3 -0.07 0.14 0.07 -0.04 2.02 2.12 1xa6A1 GLN 32 HG2 -0.02 0.10 -0.16 -0.04 2.40 2.28 1xa6A1 GLN 32 HG3 0.05 -0.06 0.06 -0.04 2.39 2.41 1xa6A1 GLN 32 HE21 0.15 0.10 -0.06 -0.04 6.97 7.12 1xa6A1 GLN 32 HE22 0.05 0.06 -0.08 -0.04 7.69 7.68 1xa6A1 GLN 33 H -0.16 0.38 -0.58 -0.55 8.47 7.56 1xa6A1 GLN 33 HA -0.12 -0.00 0.43 -0.75 4.36 3.91 1xa6A1 GLN 33 HB2 -0.07 0.21 0.12 -0.04 2.15 2.36 1xa6A1 GLN 33 HB3 -0.06 -0.07 0.08 -0.04 2.02 1.94 1xa6A1 GLN 33 HG2 -0.46 0.27 0.04 -0.04 2.40 2.20 1xa6A1 GLN 33 HG3 -0.11 -0.11 0.02 -0.04 2.39 2.15 1xa6A1 GLN 33 HE21 -0.24 -0.04 -0.06 -0.04 6.97 6.59 1xa6A1 GLN 33 HE22 -0.85 0.02 -0.04 -0.04 7.69 6.79 1xa6A1 GLU 34 H -0.11 0.83 0.07 -0.55 8.60 8.84 1xa6A1 GLU 34 HA -0.13 0.02 0.57 -0.75 4.29 3.99 1xa6A1 GLU 34 HB2 -0.18 0.01 0.09 -0.04 2.09 1.96 1xa6A1 GLU 34 HB3 -0.11 -0.11 0.08 -0.04 1.99 1.80 1xa6A1 GLU 34 HG2 0.01 -0.07 0.04 -0.04 2.34 2.28 1xa6A1 GLU 34 HG3 0.02 0.31 0.20 -0.04 2.34 2.82 1xa6A1 ALA 35 H -0.36 0.24 -0.24 -0.55 8.40 7.50 1xa6A1 ALA 35 HA -1.00 -0.05 0.33 -0.75 4.34 2.87 1xa6A1 ALA 35 HB3 -0.11 0.02 0.05 -0.04 1.41 1.32 1xa6A1 PRO 36 HA -0.06 0.08 0.53 -0.51 4.44 4.48 1xa6A1 PRO 36 HB2 0.06 0.06 -0.02 -0.04 2.28 2.33 1xa6A1 PRO 36 HB3 0.02 0.03 0.11 -0.04 2.02 2.13 1xa6A1 PRO 36 HG2 0.12 -0.04 0.06 -0.04 2.03 2.13 1xa6A1 PRO 36 HG3 0.30 -0.03 0.06 -0.04 2.03 2.32 1xa6A1 PRO 36 HD2 0.01 0.01 0.19 -0.04 3.68 3.85 1xa6A1 PRO 36 HD3 -0.13 0.15 0.18 -0.04 3.65 3.80 1xa6A1 ARG 37 H -0.02 0.14 0.19 -0.55 8.46 8.22 1xa6A1 ARG 37 HA -0.06 0.18 0.81 -0.75 4.34 4.52 1xa6A1 ARG 37 HB2 -0.00 -0.02 -0.05 -0.04 1.90 1.79 1xa6A1 ARG 37 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.74 1xa6A1 ARG 37 HG2 -0.03 0.05 -0.12 -0.04 1.67 1.53 1xa6A1 ARG 37 HG3 -0.03 0.07 -0.00 -0.04 1.67 1.66 1xa6A1 ARG 37 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 1xa6A1 ARG 37 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.11 1xa6A1 PRO 38 HA -0.03 0.20 0.41 -0.51 4.44 4.51 1xa6A1 PRO 38 HB2 -0.21 0.02 0.20 -0.04 2.28 2.24 1xa6A1 PRO 38 HB3 -0.33 -0.05 0.11 -0.04 2.02 1.71 1xa6A1 PRO 38 HG2 -0.79 -0.01 0.07 -0.04 2.03 1.26 1xa6A1 PRO 38 HG3 -0.38 -0.03 -0.11 -0.04 2.03 1.47 1xa6A1 PRO 38 HD2 -0.16 0.11 0.13 -0.04 3.68 3.72 1xa6A1 PRO 38 HD3 -0.16 0.19 0.21 -0.04 3.65 3.85 1xa6A1 LYS 39 H 0.07 0.34 0.31 -0.55 8.42 8.58 1xa6A1 LYS 39 HA 0.06 0.04 0.34 -0.75 4.32 4.00 1xa6A1 LYS 39 HB2 0.06 -0.10 -0.09 -0.04 1.87 1.70 1xa6A1 LYS 39 HB3 0.05 -0.05 -0.01 -0.04 1.79 1.74 1xa6A1 LYS 39 HG2 0.03 0.01 0.07 -0.04 1.46 1.53 1xa6A1 LYS 39 HG3 0.03 0.13 0.10 -0.04 1.46 1.68 1xa6A1 LYS 39 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 1xa6A1 LYS 39 HD3 0.03 -0.03 0.06 -0.04 1.68 1.70 1xa6A1 LYS 39 HE2 0.04 0.01 0.11 -0.04 2.99 3.11 1xa6A1 LYS 39 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 1xa6A1 ARG 40 H 0.20 0.10 -0.70 -0.55 8.46 7.51 1xa6A1 ARG 40 HA 0.04 -0.01 0.41 -0.75 4.34 4.02 1xa6A1 ARG 40 HB2 0.02 0.24 -0.33 -0.04 1.90 1.79 1xa6A1 ARG 40 HB3 -0.05 -0.02 0.10 -0.04 1.80 1.78 1xa6A1 ARG 40 HG2 -0.01 0.13 0.12 -0.04 1.67 1.86 1xa6A1 ARG 40 HG3 -0.03 -0.35 0.17 -0.04 1.67 1.41 1xa6A1 ARG 40 HD2 0.02 -0.07 0.19 -0.04 3.22 3.31 1xa6A1 ARG 40 HD3 0.02 0.17 0.24 -0.04 3.22 3.61 1xa6A1 ILE 41 H 0.00 0.21 0.18 -0.55 8.25 8.10 1xa6A1 ILE 41 HA -0.44 0.04 0.53 -0.75 4.18 3.56 1xa6A1 ILE 41 HB 0.00 0.01 0.01 -0.04 1.89 1.87 1xa6A1 ILE 41 HG12 0.23 -0.02 0.05 -0.04 1.49 1.70 1xa6A1 ILE 41 HG13 0.10 -0.00 0.12 -0.04 1.21 1.39 1xa6A1 ILE 41 HG23 0.06 -0.01 0.04 -0.04 0.93 0.97 1xa6A1 ILE 41 HD13 0.08 0.01 0.02 -0.04 0.88 0.95 1xa6A1 ILE 42 H -0.08 -0.12 -0.24 -0.55 8.25 7.26 1xa6A1 ILE 42 HA -0.02 -0.01 0.33 -0.75 4.18 3.73 1xa6A1 ILE 42 HB -0.07 -0.04 0.01 -0.04 1.89 1.75 1xa6A1 ILE 42 HG12 0.05 -0.02 -0.04 -0.04 1.49 1.43 1xa6A1 ILE 42 HG13 0.02 0.00 -0.00 -0.04 1.21 1.19 1xa6A1 ILE 42 HG23 -0.26 0.03 -0.19 -0.04 0.93 0.46 1xa6A1 ILE 42 HD13 -0.01 0.00 -0.19 -0.04 0.88 0.64 1xa6A1 CYS 43 H 0.02 -0.08 -0.08 -0.55 8.50 7.82 1xa6A1 CYS 43 HA 0.17 0.19 0.62 -0.75 4.58 4.81 1xa6A1 CYS 43 HB2 0.05 0.06 0.15 -0.04 2.97 3.19 1xa6A1 CYS 43 HB3 0.05 -0.04 0.08 -0.04 2.97 3.02 1xa6A1 PRO 44 HA -0.32 0.19 0.57 -0.51 4.44 4.37 1xa6A1 PRO 44 HB2 -0.24 -0.13 0.09 -0.04 2.28 1.96 1xa6A1 PRO 44 HB3 -0.73 0.11 0.05 -0.04 2.02 1.41 1xa6A1 PRO 44 HG2 -0.02 -0.21 0.07 -0.04 2.03 1.83 1xa6A1 PRO 44 HG3 0.04 0.12 0.04 -0.04 2.03 2.19 1xa6A1 PRO 44 HD2 0.09 0.20 0.35 -0.04 3.68 4.28 1xa6A1 PRO 44 HD3 0.29 0.17 0.12 -0.04 3.65 4.19 1xa6A1 ARG 45 H -0.15 0.16 0.10 -0.55 8.46 8.02 1xa6A1 ARG 45 HA -0.04 0.15 0.38 -0.75 4.34 4.07 1xa6A1 ARG 45 HB2 -0.05 0.01 0.09 -0.04 1.90 1.91 1xa6A1 ARG 45 HB3 -0.04 0.04 0.13 -0.04 1.80 1.90 1xa6A1 ARG 45 HG2 -0.06 0.03 0.04 -0.04 1.67 1.65 1xa6A1 ARG 45 HG3 -0.08 0.03 0.08 -0.04 1.67 1.65 1xa6A1 ARG 45 HD2 -0.16 -0.15 0.10 -0.04 3.22 2.97 1xa6A1 ARG 45 HD3 -0.09 0.02 -0.00 -0.04 3.22 3.11 1xa6A1 GLU 46 H -0.04 0.34 -1.22 -0.55 8.60 7.13 1xa6A1 GLU 46 HA -0.01 -0.01 0.26 -0.75 4.29 3.78 1xa6A1 GLU 46 HB2 -0.02 0.21 0.18 -0.04 2.09 2.42 1xa6A1 GLU 46 HB3 -0.01 -0.03 0.15 -0.04 1.99 2.06 1xa6A1 GLU 46 HG2 -0.01 -0.02 -0.33 -0.04 2.34 1.94 1xa6A1 GLU 46 HG3 -0.01 -0.01 -0.08 -0.04 2.34 2.21 1xa6A1 VAL 47 H -0.05 0.01 -0.15 -0.55 8.24 7.49 1xa6A1 VAL 47 HA -0.03 0.19 0.35 -0.75 4.13 3.89 1xa6A1 VAL 47 HB -0.04 0.03 -0.01 -0.04 2.12 2.06 1xa6A1 VAL 47 HG13 -0.08 -0.01 -0.07 -0.04 0.97 0.77 1xa6A1 VAL 47 HG23 -0.06 -0.07 -0.05 -0.04 0.95 0.73 1xa6A1 GLU 48 H 0.00 -0.02 -0.24 -0.55 8.60 7.80 1xa6A1 GLU 48 HA 0.02 0.03 0.22 -0.75 4.29 3.81 1xa6A1 GLU 48 HB2 -0.00 0.14 0.03 -0.04 2.09 2.22 1xa6A1 GLU 48 HB3 -0.00 -0.00 0.10 -0.04 1.99 2.05 1xa6A1 GLU 48 HG2 -0.00 -0.05 -0.09 -0.04 2.34 2.16 1xa6A1 GLU 48 HG3 -0.01 0.16 -0.54 -0.04 2.34 1.91 1xa6A1 ASN 49 H 0.03 -0.08 -0.30 -0.55 8.53 7.63 1xa6A1 ASN 49 HA 0.02 0.03 0.23 -0.75 4.76 4.28 1xa6A1 ASN 49 HB2 0.01 -0.05 -0.03 -0.04 2.88 2.77 1xa6A1 ASN 49 HB3 0.12 0.01 -0.12 -0.04 2.79 2.76 1xa6A1 ASN 49 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 1xa6A1 ASN 49 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 1xa6A1 ARG 50 H 0.03 0.02 0.12 -0.55 8.46 8.07 1xa6A1 ARG 50 HA 0.01 0.16 0.43 -0.75 4.34 4.18 1xa6A1 ARG 50 HB2 0.02 -0.01 0.07 -0.04 1.90 1.94 1xa6A1 ARG 50 HB3 0.00 0.01 0.10 -0.04 1.80 1.88 1xa6A1 ARG 50 HG2 0.01 0.03 0.13 -0.04 1.67 1.81 1xa6A1 ARG 50 HG3 0.02 -0.04 0.16 -0.04 1.67 1.77 1xa6A1 ARG 50 HD2 0.01 -0.01 0.05 -0.04 3.22 3.23 1xa6A1 ARG 50 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 1xa6A1 PRO 51 HA 0.04 0.02 0.41 -0.51 4.44 4.40 1xa6A1 PRO 51 HB2 0.13 -0.04 0.12 -0.04 2.28 2.45 1xa6A1 PRO 51 HB3 0.08 0.00 0.05 -0.04 2.02 2.11 1xa6A1 PRO 51 HG2 0.04 0.03 0.06 -0.04 2.03 2.12 1xa6A1 PRO 51 HG3 0.03 0.06 0.05 -0.04 2.03 2.13 1xa6A1 PRO 51 HD2 0.07 0.04 0.07 -0.04 3.68 3.82 1xa6A1 PRO 51 HD3 0.03 0.08 0.17 -0.04 3.65 3.89 1xa6A1 LYS 52 H -0.02 0.23 0.20 -0.55 8.42 8.27 1xa6A1 LYS 52 HA -0.24 -0.13 0.30 -0.75 4.32 3.49 1xa6A1 LYS 52 HB2 -0.06 -0.04 0.09 -0.04 1.87 1.82 1xa6A1 LYS 52 HB3 0.15 0.17 -0.64 -0.04 1.79 1.43 1xa6A1 LYS 52 HG2 -0.22 -0.12 -0.59 -0.04 1.46 0.49 1xa6A1 LYS 52 HG3 0.11 -0.13 -0.25 -0.04 1.46 1.14 1xa6A1 LYS 52 HD2 0.11 0.04 -0.18 -0.04 1.69 1.61 1xa6A1 LYS 52 HD3 -0.05 0.07 -0.19 -0.04 1.68 1.46 1xa6A1 LYS 52 HE2 -0.07 0.11 -0.35 -0.04 2.99 2.64 1xa6A1 LYS 52 HE3 0.07 0.11 -0.13 -0.04 2.99 3.00 1xa6A1 TYR 53 H -0.47 0.03 0.05 -0.55 8.29 7.35 1xa6A1 TYR 53 HA -0.28 0.32 1.01 -0.75 4.56 4.85 1xa6A1 TYR 53 HB2 -0.56 0.00 0.05 -0.04 3.06 2.52 1xa6A1 TYR 53 HB3 -1.67 -0.15 0.20 -0.04 2.98 1.32 1xa6A1 TYR 53 HD2 -0.26 -0.01 -0.17 -0.04 7.15 6.66 1xa6A1 TYR 53 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.77 1xa6A1 TYR 54 H -1.25 0.05 0.12 -0.55 8.29 6.66 1xa6A1 TYR 54 HA 0.11 0.18 0.82 -0.75 4.56 4.91 1xa6A1 TYR 54 HB2 0.17 -0.03 -0.02 -0.04 3.06 3.14 1xa6A1 TYR 54 HB3 0.26 0.07 0.04 -0.04 2.98 3.31 1xa6A1 TYR 54 HD2 -0.09 0.04 0.07 -0.04 7.15 7.13 1xa6A1 TYR 54 HE2 -0.52 0.05 -0.00 -0.04 6.85 6.33 1xa6A1 GLY 55 H 0.12 0.25 0.11 -0.55 8.43 8.37 1xa6A1 GLY 55 HA2 0.16 -0.04 0.34 -0.51 4.01 3.96 1xa6A1 GLY 55 HA3 0.15 0.17 0.81 -0.51 4.01 4.63 1xa6A1 ARG 56 H 0.13 0.02 0.25 -0.55 8.46 8.30 1xa6A1 ARG 56 HA 0.11 0.23 0.74 -0.75 4.34 4.66 1xa6A1 ARG 56 HB2 0.07 -0.06 -0.01 -0.04 1.90 1.87 1xa6A1 ARG 56 HB3 0.07 0.04 0.08 -0.04 1.80 1.94 1xa6A1 ARG 56 HG2 0.05 0.11 0.10 -0.04 1.67 1.90 1xa6A1 ARG 56 HG3 0.04 0.01 0.02 -0.04 1.67 1.70 1xa6A1 ARG 56 HD2 0.03 0.02 0.07 -0.04 3.22 3.31 1xa6A1 ARG 56 HD3 0.05 -0.03 0.18 -0.04 3.22 3.38 1xa6A1 GLU 57 H 0.15 -0.17 0.21 -0.55 8.60 8.24 1xa6A1 GLU 57 HA 0.01 0.43 0.70 -0.75 4.29 4.67 1xa6A1 GLU 57 HB2 -0.12 0.13 0.20 -0.04 2.09 2.26 1xa6A1 GLU 57 HB3 0.02 -0.01 0.13 -0.04 1.99 2.10 1xa6A1 GLU 57 HG2 0.19 0.04 -0.24 -0.04 2.34 2.28 1xa6A1 GLU 57 HG3 0.24 -0.03 -0.02 -0.04 2.34 2.49 1xa6A1 PHE 58 H 0.27 0.02 -0.40 -0.55 8.34 7.67 1xa6A1 PHE 58 HA 0.06 0.15 0.77 -0.75 4.62 4.85 1xa6A1 PHE 58 HB2 0.08 -0.04 -0.10 -0.04 3.15 3.05 1xa6A1 PHE 58 HB3 0.07 0.08 -0.06 -0.04 3.06 3.12 1xa6A1 PHE 58 HD2 0.09 0.01 -0.22 -0.04 7.28 7.12 1xa6A1 PHE 58 HE2 0.21 0.14 -0.26 -0.04 7.38 7.43 1xa6A1 PHE 58 HZ 0.28 -0.02 -0.22 -0.04 7.32 7.32 1xa6A1 HIS 59 H -0.13 0.69 0.19 -0.55 8.41 8.61 1xa6A1 HIS 59 HA -0.16 0.08 0.69 -0.75 4.63 4.49 1xa6A1 HIS 59 HB2 -0.13 0.10 0.12 -0.04 3.26 3.32 1xa6A1 HIS 59 HB3 -0.12 -0.06 0.13 -0.04 3.20 3.11 1xa6A1 HIS 59 HD2 -0.03 -0.08 -0.57 -0.04 6.97 6.23 1xa6A1 HIS 59 HE1 -0.04 0.05 -0.13 -0.04 7.75 7.60 1xa6A1 GLY 60 H -1.06 0.14 -0.73 -0.55 8.43 6.23 1xa6A1 GLY 60 HA2 -0.85 0.07 0.17 -0.51 4.01 2.88 1xa6A1 GLY 60 HA3 -0.25 -0.00 0.27 -0.51 4.01 3.51 1xa6A1 ILE 61 H -0.10 0.13 0.16 -0.55 8.25 7.90 1xa6A1 ILE 61 HA -0.06 0.11 0.89 -0.75 4.18 4.36 1xa6A1 ILE 61 HB -0.03 -0.01 0.11 -0.04 1.89 1.92 1xa6A1 ILE 61 HG12 -0.01 0.08 -0.14 -0.04 1.49 1.38 1xa6A1 ILE 61 HG13 -0.00 -0.03 -0.30 -0.04 1.21 0.84 1xa6A1 ILE 61 HG23 -0.02 0.02 -0.23 -0.04 0.93 0.65 1xa6A1 ILE 61 HD13 0.03 -0.07 -0.12 -0.04 0.88 0.69 1xa6A1 ILE 62 H -0.04 0.34 0.26 -0.55 8.25 8.27 1xa6A1 ILE 62 HA -0.03 0.10 0.56 -0.75 4.18 4.06 1xa6A1 ILE 62 HB -0.03 0.22 -0.20 -0.04 1.89 1.83 1xa6A1 ILE 62 HG12 0.00 0.08 -0.05 -0.04 1.49 1.48 1xa6A1 ILE 62 HG13 -0.00 -0.07 0.12 -0.04 1.21 1.21 1xa6A1 ILE 62 HG23 -0.01 0.01 -0.22 -0.04 0.93 0.67 1xa6A1 ILE 62 HD13 -0.02 0.03 0.12 -0.04 0.88 0.97 1xa6A1 SER 63 H -0.01 0.15 0.15 -0.55 8.46 8.20 1xa6A1 SER 63 HA -0.01 0.20 0.72 -0.75 4.49 4.65 1xa6A1 SER 63 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.02 1xa6A1 SER 63 HB3 -0.01 0.13 0.10 -0.04 3.93 4.11 1xa6A1 ARG 64 H -0.00 0.21 0.19 -0.55 8.46 8.31 1xa6A1 ARG 64 HA 0.01 0.12 0.36 -0.75 4.34 4.08 1xa6A1 ARG 64 HB2 0.00 -0.01 0.11 -0.04 1.90 1.96 1xa6A1 ARG 64 HB3 0.00 0.07 0.03 -0.04 1.80 1.86 1xa6A1 ARG 64 HG2 0.00 0.03 0.07 -0.04 1.67 1.73 1xa6A1 ARG 64 HG3 -0.00 -0.00 0.11 -0.04 1.67 1.73 1xa6A1 ARG 64 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 1xa6A1 ARG 64 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 1xa6A1 GLU 65 H 0.00 0.07 -0.13 -0.55 8.60 8.00 1xa6A1 GLU 65 HA 0.00 0.11 0.30 -0.75 4.29 3.94 1xa6A1 GLU 65 HB2 -0.00 -0.01 -0.03 -0.04 2.09 2.01 1xa6A1 GLU 65 HB3 0.00 0.09 0.02 -0.04 1.99 2.06 1xa6A1 GLU 65 HG2 -0.00 0.08 0.02 -0.04 2.34 2.40 1xa6A1 GLU 65 HG3 0.00 0.03 0.03 -0.04 2.34 2.35 1xa6A1 GLN 66 H 0.00 0.02 -0.48 -0.55 8.47 7.46 1xa6A1 GLN 66 HA 0.01 0.14 0.54 -0.75 4.36 4.29 1xa6A1 GLN 66 HB2 0.00 -0.05 0.13 -0.04 2.15 2.19 1xa6A1 GLN 66 HB3 0.00 0.08 -0.01 -0.04 2.02 2.05 1xa6A1 GLN 66 HG2 -0.00 -0.10 -0.03 -0.04 2.40 2.23 1xa6A1 GLN 66 HG3 -0.01 -0.00 0.05 -0.04 2.39 2.38 1xa6A1 GLN 66 HE21 -0.00 0.05 -0.04 -0.04 6.97 6.94 1xa6A1 GLN 66 HE22 -0.00 -0.07 -0.10 -0.04 7.69 7.48 1xa6A1 ALA 67 H 0.01 0.62 -0.03 -0.55 8.40 8.45 1xa6A1 ALA 67 HA 0.02 0.07 0.35 -0.75 4.34 4.03 1xa6A1 ALA 67 HB3 0.01 0.00 -0.00 -0.04 1.41 1.38 1xa6A1 ASP 68 H 0.01 0.58 -0.04 -0.55 8.40 8.40 1xa6A1 ASP 68 HA 0.02 -0.04 0.23 -0.75 4.63 4.08 1xa6A1 ASP 68 HB2 0.01 0.10 -0.00 -0.04 2.71 2.78 1xa6A1 ASP 68 HB3 0.01 -0.03 -0.07 -0.04 2.70 2.57 1xa6A1 GLU 69 H 0.01 0.20 -0.67 -0.55 8.60 7.60 1xa6A1 GLU 69 HA 0.01 -0.03 0.32 -0.75 4.29 3.84 1xa6A1 GLU 69 HB2 0.01 0.07 0.14 -0.04 2.09 2.27 1xa6A1 GLU 69 HB3 0.01 0.04 -0.04 -0.04 1.99 1.96 1xa6A1 GLU 69 HG2 0.01 -0.04 0.02 -0.04 2.34 2.28 1xa6A1 GLU 69 HG3 0.00 -0.05 0.01 -0.04 2.34 2.26 1xa6A1 LEU 70 H 0.03 0.38 -0.10 -0.55 8.37 8.13 1xa6A1 LEU 70 HA 0.04 -0.04 0.32 -0.75 4.35 3.92 1xa6A1 LEU 70 HB2 0.02 0.08 0.14 -0.04 1.64 1.84 1xa6A1 LEU 70 HB3 0.07 -0.01 -0.02 -0.04 1.64 1.64 1xa6A1 LEU 70 HG 0.06 0.21 0.14 -0.04 1.64 2.00 1xa6A1 LEU 70 HD13 0.26 -0.05 -0.02 -0.04 0.93 1.08 1xa6A1 LEU 70 HD23 0.08 -0.02 -0.01 -0.04 0.89 0.90 1xa6A1 LEU 71 H 0.01 0.21 -0.28 -0.55 8.37 7.77 1xa6A1 LEU 71 HA 0.01 0.01 0.36 -0.75 4.35 3.98 1xa6A1 LEU 71 HB2 0.02 -0.18 0.04 -0.04 1.64 1.49 1xa6A1 LEU 71 HB3 0.03 -0.01 -0.14 -0.04 1.64 1.48 1xa6A1 LEU 71 HG -0.00 0.06 -0.17 -0.04 1.64 1.49 1xa6A1 LEU 71 HD13 0.04 -0.04 -0.23 -0.04 0.93 0.65 1xa6A1 LEU 71 HD23 -0.00 0.05 -0.34 -0.04 0.89 0.56 1xa6A1 GLY 72 H 0.02 0.22 0.01 -0.55 8.43 8.13 1xa6A1 GLY 72 HA2 0.02 -0.13 0.36 -0.51 4.01 3.74 1xa6A1 GLY 72 HA3 0.01 0.14 0.27 -0.51 4.01 3.92 1xa6A1 GLY 73 H 0.02 0.08 0.02 -0.55 8.43 8.00 1xa6A1 GLY 73 HA2 0.01 0.00 0.35 -0.51 4.01 3.87 1xa6A1 GLY 73 HA3 0.01 0.05 0.37 -0.51 4.01 3.93 1xa6A1 VAL 74 H 0.02 0.45 0.42 -0.55 8.24 8.57 1xa6A1 VAL 74 HA 0.02 -0.04 0.36 -0.75 4.13 3.71 1xa6A1 VAL 74 HB 0.03 0.02 0.08 -0.04 2.12 2.21 1xa6A1 VAL 74 HG13 0.03 -0.03 -0.06 -0.04 0.97 0.87 1xa6A1 VAL 74 HG23 0.02 0.07 0.21 -0.04 0.95 1.21 1xa6A1 GLU 75 H 0.02 0.04 0.12 -0.55 8.60 8.24 1xa6A1 GLU 75 HA 0.07 -0.11 0.40 -0.75 4.29 3.90 1xa6A1 GLU 75 HB2 0.01 0.02 0.20 -0.04 2.09 2.28 1xa6A1 GLU 75 HB3 0.02 0.04 0.19 -0.04 1.99 2.21 1xa6A1 GLU 75 HG2 0.11 0.14 -0.11 -0.04 2.34 2.43 1xa6A1 GLU 75 HG3 0.05 -0.54 0.04 -0.04 2.34 1.85 1xa6A1 GLY 76 H 0.11 0.23 0.32 -0.55 8.43 8.54 1xa6A1 GLY 76 HA2 0.10 0.01 0.33 -0.51 4.01 3.94 1xa6A1 GLY 76 HA3 0.07 0.24 0.92 -0.51 4.01 4.74 1xa6A1 ALA 77 H 0.08 0.63 0.09 -0.55 8.40 8.65 1xa6A1 ALA 77 HA 0.12 -0.04 0.39 -0.75 4.34 4.06 1xa6A1 ALA 77 HB3 0.03 0.04 0.02 -0.04 1.41 1.45 1xa6A1 TYR 78 H 0.02 0.50 0.31 -0.55 8.29 8.57 1xa6A1 TYR 78 HA 0.01 0.25 1.12 -0.75 4.56 5.18 1xa6A1 TYR 78 HB2 0.01 -0.08 -0.04 -0.04 3.06 2.92 1xa6A1 TYR 78 HB3 -0.00 -0.02 -0.13 -0.04 2.98 2.79 1xa6A1 TYR 78 HD2 0.00 -0.01 -0.06 -0.04 7.15 7.04 1xa6A1 TYR 78 HE2 0.02 -0.07 -0.12 -0.04 6.85 6.64 1xa6A1 ILE 79 H 0.08 0.51 0.34 -0.55 8.25 8.63 1xa6A1 ILE 79 HA -0.26 0.25 0.82 -0.75 4.18 4.25 1xa6A1 ILE 79 HB -0.22 0.09 -0.20 -0.04 1.89 1.52 1xa6A1 ILE 79 HG12 -0.53 -0.05 0.00 -0.04 1.49 0.87 1xa6A1 ILE 79 HG13 -0.29 0.03 0.09 -0.04 1.21 1.00 1xa6A1 ILE 79 HG23 -0.04 0.00 -0.10 -0.04 0.93 0.74 1xa6A1 ILE 79 HD13 -0.92 0.08 0.15 -0.04 0.88 0.16 1xa6A1 LEU 80 H -0.07 0.59 0.41 -0.55 8.37 8.75 1xa6A1 LEU 80 HA 0.16 0.24 1.16 -0.75 4.35 5.16 1xa6A1 LEU 80 HB2 0.36 -0.00 0.01 -0.04 1.64 1.97 1xa6A1 LEU 80 HB3 0.45 -0.01 0.02 -0.04 1.64 2.05 1xa6A1 LEU 80 HG 0.21 0.03 -0.18 -0.04 1.64 1.65 1xa6A1 LEU 80 HD13 0.18 -0.03 -0.08 -0.04 0.93 0.96 1xa6A1 LEU 80 HD23 0.20 0.06 -0.12 -0.04 0.89 0.99 1xa6A1 ARG 81 H 0.27 0.37 0.33 -0.55 8.46 8.87 1xa6A1 ARG 81 HA -0.21 0.21 0.59 -0.75 4.34 4.17 1xa6A1 ARG 81 HB2 -0.03 0.05 0.13 -0.04 1.90 2.01 1xa6A1 ARG 81 HB3 -0.02 0.02 -0.33 -0.04 1.80 1.43 1xa6A1 ARG 81 HG2 0.07 0.05 -0.05 -0.04 1.67 1.70 1xa6A1 ARG 81 HG3 0.06 0.00 -0.32 -0.04 1.67 1.36 1xa6A1 ARG 81 HD2 0.00 0.07 -0.15 -0.04 3.22 3.10 1xa6A1 ARG 81 HD3 0.02 -0.03 -0.19 -0.04 3.22 2.97 1xa6A1 GLU 82 H -0.01 0.60 0.22 -0.55 8.60 8.86 1xa6A1 GLU 82 HA 0.05 0.17 0.78 -0.75 4.29 4.55 1xa6A1 GLU 82 HB2 0.41 -0.01 -0.19 -0.04 2.09 2.25 1xa6A1 GLU 82 HB3 0.04 -0.01 -0.23 -0.04 1.99 1.75 1xa6A1 GLU 82 HG2 -0.17 0.06 -0.01 -0.04 2.34 2.17 1xa6A1 GLU 82 HG3 -0.52 -0.04 -0.17 -0.04 2.34 1.57 1xa6A1 SER 83 H -0.11 0.34 0.18 -0.55 8.46 8.32 1xa6A1 SER 83 HA -0.03 0.01 0.58 -0.75 4.49 4.30 1xa6A1 SER 83 HB2 -0.06 0.07 0.14 -0.04 3.95 4.07 1xa6A1 SER 83 HB3 -0.08 0.46 0.20 -0.04 3.93 4.47 1xa6A1 GLN 84 H -0.02 0.15 0.18 -0.55 8.47 8.23 1xa6A1 GLN 84 HA -0.02 0.09 0.31 -0.75 4.36 3.98 1xa6A1 GLN 84 HB2 -0.02 0.03 0.01 -0.04 2.15 2.14 1xa6A1 GLN 84 HB3 -0.02 0.01 0.03 -0.04 2.02 2.00 1xa6A1 GLN 84 HG2 -0.02 -0.01 0.15 -0.04 2.40 2.48 1xa6A1 GLN 84 HG3 -0.02 -0.01 -0.01 -0.04 2.39 2.31 1xa6A1 GLN 84 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 1xa6A1 GLN 84 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 1xa6A1 ARG 85 H -0.03 -0.10 -0.49 -0.55 8.46 7.29 1xa6A1 ARG 85 HA -0.02 0.19 0.69 -0.75 4.34 4.45 1xa6A1 ARG 85 HB2 -0.03 -0.24 0.18 -0.04 1.90 1.77 1xa6A1 ARG 85 HB3 -0.02 0.05 0.04 -0.04 1.80 1.83 1xa6A1 ARG 85 HG2 -0.02 -0.08 0.01 -0.04 1.67 1.54 1xa6A1 ARG 85 HG3 -0.02 0.03 0.01 -0.04 1.67 1.65 1xa6A1 ARG 85 HD2 -0.02 -0.08 -0.31 -0.04 3.22 2.77 1xa6A1 ARG 85 HD3 -0.01 0.00 -0.06 -0.04 3.22 3.11 1xa6A1 GLN 86 H -0.04 0.01 0.05 -0.55 8.47 7.95 1xa6A1 GLN 86 HA -0.04 0.15 0.50 -0.75 4.36 4.22 1xa6A1 GLN 86 HB2 -0.04 -0.09 0.15 -0.04 2.15 2.13 1xa6A1 GLN 86 HB3 -0.06 -0.01 0.07 -0.04 2.02 1.97 1xa6A1 GLN 86 HG2 -0.03 -0.02 0.03 -0.04 2.40 2.34 1xa6A1 GLN 86 HG3 -0.04 -0.03 0.01 -0.04 2.39 2.29 1xa6A1 GLN 86 HE21 -0.04 0.03 -0.02 -0.04 6.97 6.90 1xa6A1 GLN 86 HE22 -0.04 -0.06 -0.02 -0.04 7.69 7.52 1xa6A1 PRO 87 HA -0.11 0.04 0.54 -0.51 4.44 4.39 1xa6A1 PRO 87 HB2 -0.05 -0.00 0.02 -0.04 2.28 2.21 1xa6A1 PRO 87 HB3 -0.05 -0.01 0.07 -0.04 2.02 1.99 1xa6A1 PRO 87 HG2 -0.03 -0.00 0.08 -0.04 2.03 2.04 1xa6A1 PRO 87 HG3 -0.04 0.16 0.03 -0.04 2.03 2.14 1xa6A1 PRO 87 HD2 -0.04 0.03 0.23 -0.04 3.68 3.86 1xa6A1 PRO 87 HD3 -0.04 0.39 0.45 -0.04 3.65 4.41 1xa6A1 GLY 88 H -0.24 0.14 0.12 -0.55 8.43 7.90 1xa6A1 GLY 88 HA2 -0.26 -0.01 0.29 -0.51 4.01 3.52 1xa6A1 GLY 88 HA3 -0.11 0.14 0.53 -0.51 4.01 4.06 1xa6A1 CYS 89 H -0.35 0.14 -0.26 -0.55 8.50 7.48 1xa6A1 CYS 89 HA -0.21 0.19 0.90 -0.75 4.58 4.70 1xa6A1 CYS 89 HB2 -0.14 0.16 0.15 -0.04 2.97 3.09 1xa6A1 CYS 89 HB3 -0.12 -0.03 0.01 -0.04 2.97 2.80 1xa6A1 TYR 90 H 0.05 0.25 0.09 -0.55 8.29 8.13 1xa6A1 TYR 90 HA 0.11 0.27 0.86 -0.75 4.56 5.04 1xa6A1 TYR 90 HB2 -0.01 0.05 -0.05 -0.04 3.06 3.01 1xa6A1 TYR 90 HB3 0.12 -0.00 0.01 -0.04 2.98 3.07 1xa6A1 TYR 90 HD2 -0.03 0.07 -0.11 -0.04 7.15 7.04 1xa6A1 TYR 90 HE2 -0.10 0.11 -0.10 -0.04 6.85 6.72 1xa6A1 THR 91 H 0.23 0.59 0.35 -0.55 8.28 8.91 1xa6A1 THR 91 HA 0.13 0.16 0.77 -0.75 4.39 4.68 1xa6A1 THR 91 HB 0.06 0.08 -0.24 -0.04 4.32 4.18 1xa6A1 THR 91 HG23 0.07 0.03 -0.13 -0.04 1.22 1.15 1xa6A1 LEU 92 H 0.15 0.38 0.43 -0.55 8.37 8.78 1xa6A1 LEU 92 HA 0.15 0.25 0.94 -0.75 4.35 4.93 1xa6A1 LEU 92 HB2 0.11 -0.00 0.12 -0.04 1.64 1.83 1xa6A1 LEU 92 HB3 0.15 -0.09 0.17 -0.04 1.64 1.83 1xa6A1 LEU 92 HG 0.17 0.07 -0.01 -0.04 1.64 1.83 1xa6A1 LEU 92 HD13 -0.05 -0.04 -0.06 -0.04 0.93 0.74 1xa6A1 LEU 92 HD23 0.15 0.04 -0.34 -0.04 0.89 0.70 1xa6A1 ALA 93 H 0.13 0.65 0.35 -0.55 8.40 8.98 1xa6A1 ALA 93 HA 0.11 0.55 1.16 -0.75 4.34 5.40 1xa6A1 ALA 93 HB3 0.05 -0.02 -0.05 -0.04 1.41 1.36 1xa6A1 LEU 94 H 0.15 0.39 0.25 -0.55 8.37 8.61 1xa6A1 LEU 94 HA 0.15 0.33 1.14 -0.75 4.35 5.21 1xa6A1 LEU 94 HB2 0.12 0.13 -0.10 -0.04 1.64 1.75 1xa6A1 LEU 94 HB3 0.12 -0.15 -0.08 -0.04 1.64 1.49 1xa6A1 LEU 94 HG 0.09 0.11 -0.38 -0.04 1.64 1.42 1xa6A1 LEU 94 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.68 1xa6A1 LEU 94 HD23 0.23 -0.03 0.00 -0.04 0.89 1.05 1xa6A1 ARG 95 H 0.12 0.68 0.24 -0.55 8.46 8.94 1xa6A1 ARG 95 HA 0.12 0.09 0.86 -0.75 4.34 4.65 1xa6A1 ARG 95 HB2 0.09 0.04 0.16 -0.04 1.90 2.14 1xa6A1 ARG 95 HB3 0.08 0.01 -0.03 -0.04 1.80 1.82 1xa6A1 ARG 95 HG2 0.06 -0.09 -0.14 -0.04 1.67 1.46 1xa6A1 ARG 95 HG3 0.05 0.06 -0.17 -0.04 1.67 1.58 1xa6A1 ARG 95 HD2 0.03 -0.12 -0.24 -0.04 3.22 2.84 1xa6A1 ARG 95 HD3 0.04 0.22 -0.41 -0.04 3.22 3.02 1xa6A1 PHE 96 H 0.19 0.60 0.09 -0.55 8.34 8.67 1xa6A1 PHE 96 HA 0.04 0.19 0.79 -0.75 4.62 4.89 1xa6A1 PHE 96 HB2 0.06 0.02 -0.19 -0.04 3.15 3.01 1xa6A1 PHE 96 HB3 0.04 -0.05 0.08 -0.04 3.06 3.09 1xa6A1 PHE 96 HD2 0.04 0.03 0.04 -0.04 7.28 7.35 1xa6A1 PHE 96 HE2 0.06 0.05 -0.03 -0.04 7.38 7.42 1xa6A1 PHE 96 HZ 0.03 0.06 -0.41 -0.04 7.32 6.95 1xa6A1 GLY 97 H 0.04 0.15 -0.06 -0.55 8.43 8.01 1xa6A1 GLY 97 HA2 -0.03 0.09 0.40 -0.51 4.01 3.96 1xa6A1 GLY 97 HA3 -0.13 0.05 0.34 -0.51 4.01 3.76 1xa6A1 ASN 98 H -0.19 0.30 0.48 -0.55 8.53 8.57 1xa6A1 ASN 98 HA -0.05 -0.00 0.41 -0.75 4.76 4.37 1xa6A1 ASN 98 HB2 -0.12 0.01 0.22 -0.04 2.88 2.94 1xa6A1 ASN 98 HB3 -0.01 -0.01 0.07 -0.04 2.79 2.80 1xa6A1 ASN 98 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.98 1xa6A1 ASN 98 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 1xa6A1 GLN 99 H 0.03 0.13 -0.80 -0.55 8.47 7.30 1xa6A1 GLN 99 HA 0.02 0.13 0.34 -0.75 4.36 4.10 1xa6A1 GLN 99 HB2 0.03 -0.23 0.17 -0.04 2.15 2.07 1xa6A1 GLN 99 HB3 0.02 0.21 0.02 -0.04 2.02 2.23 1xa6A1 GLN 99 HG2 0.07 -0.08 -0.33 -0.04 2.40 2.01 1xa6A1 GLN 99 HG3 0.06 0.03 -0.21 -0.04 2.39 2.22 1xa6A1 GLN 99 HE21 0.03 0.00 -0.06 -0.04 6.97 6.90 1xa6A1 GLN 99 HE22 0.06 -0.01 -0.10 -0.04 7.69 7.60 1xa6A1 THR 100 H 0.04 0.25 0.11 -0.55 8.28 8.12 1xa6A1 THR 100 HA 0.08 0.15 0.93 -0.75 4.39 4.80 1xa6A1 THR 100 HB 0.03 -0.03 0.02 -0.04 4.32 4.29 1xa6A1 THR 100 HG23 0.04 0.00 -0.30 -0.04 1.22 0.92 1xa6A1 LEU 101 H 0.08 0.65 0.23 -0.55 8.37 8.78 1xa6A1 LEU 101 HA -0.05 0.18 1.07 -0.75 4.35 4.79 1xa6A1 LEU 101 HB2 0.11 0.05 0.06 -0.04 1.64 1.82 1xa6A1 LEU 101 HB3 -0.25 0.03 -0.09 -0.04 1.64 1.29 1xa6A1 LEU 101 HG -0.05 0.04 -0.10 -0.04 1.64 1.50 1xa6A1 LEU 101 HD13 0.14 -0.05 -0.44 -0.04 0.93 0.54 1xa6A1 LEU 101 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 1xa6A1 ASN 102 H -0.12 0.22 0.21 -0.55 8.53 8.29 1xa6A1 ASN 102 HA 0.04 0.35 0.95 -0.75 4.76 5.35 1xa6A1 ASN 102 HB2 -0.04 0.00 0.10 -0.04 2.88 2.90 1xa6A1 ASN 102 HB3 0.01 -0.03 0.00 -0.04 2.79 2.73 1xa6A1 ASN 102 HD21 -0.00 0.01 -0.09 -0.04 7.03 6.90 1xa6A1 ASN 102 HD22 -0.03 0.02 0.03 -0.04 7.74 7.72 1xa6A1 TYR 103 H 0.16 0.52 0.39 -0.55 8.29 8.81 1xa6A1 TYR 103 HA 0.02 0.29 1.18 -0.75 4.56 5.29 1xa6A1 TYR 103 HB2 0.01 0.04 0.05 -0.04 3.06 3.12 1xa6A1 TYR 103 HB3 -0.00 -0.10 -0.06 -0.04 2.98 2.77 1xa6A1 TYR 103 HD2 -0.02 -0.02 -0.10 -0.04 7.15 6.97 1xa6A1 TYR 103 HE2 -0.05 0.01 -0.08 -0.04 6.85 6.69 1xa6A1 ARG 104 H 0.14 -0.02 0.33 -0.55 8.46 8.35 1xa6A1 ARG 104 HA 0.10 0.15 0.44 -0.75 4.34 4.29 1xa6A1 ARG 104 HB2 0.28 0.30 0.72 -0.04 1.90 3.16 1xa6A1 ARG 104 HB3 0.40 -0.11 0.32 -0.04 1.80 2.36 1xa6A1 ARG 104 HG2 0.08 -0.03 -0.04 -0.04 1.67 1.64 1xa6A1 ARG 104 HG3 0.12 0.07 -0.19 -0.04 1.67 1.62 1xa6A1 ARG 104 HD2 0.30 -0.01 0.05 -0.04 3.22 3.51 1xa6A1 ARG 104 HD3 0.09 0.03 0.03 -0.04 3.22 3.32 1xa6A1 LEU 105 H 0.45 0.16 0.07 -0.55 8.37 8.50 1xa6A1 LEU 105 HA 0.07 -0.06 0.31 -0.75 4.35 3.92 1xa6A1 LEU 105 HB2 0.10 0.49 0.77 -0.04 1.64 2.96 1xa6A1 LEU 105 HB3 0.09 -0.00 -0.25 -0.04 1.64 1.43 1xa6A1 LEU 105 HG -0.01 -0.15 -0.02 -0.04 1.64 1.42 1xa6A1 LEU 105 HD13 0.09 -0.03 -0.06 -0.04 0.93 0.89 1xa6A1 LEU 105 HD23 -0.06 0.06 -0.22 -0.04 0.89 0.62 1xa6A1 PHE 106 H -0.19 0.43 0.21 -0.55 8.34 8.24 1xa6A1 PHE 106 HA -0.16 0.24 0.82 -0.75 4.62 4.77 1xa6A1 PHE 106 HB2 -1.88 0.15 0.13 -0.04 3.15 1.51 1xa6A1 PHE 106 HB3 -0.28 -0.09 0.15 -0.04 3.06 2.81 1xa6A1 PHE 106 HD2 -0.17 -0.22 -0.09 -0.04 7.28 6.76 1xa6A1 PHE 106 HE2 -0.04 -0.04 0.04 -0.04 7.38 7.30 1xa6A1 PHE 106 HZ -0.02 0.02 0.01 -0.04 7.32 7.29 1xa6A1 HIS 107 H 0.26 0.20 -0.02 -0.55 8.41 8.30 1xa6A1 HIS 107 HA 0.09 0.10 0.12 -0.75 4.63 4.19 1xa6A1 HIS 107 HB2 -0.26 0.24 -0.03 -0.04 3.26 3.18 1xa6A1 HIS 107 HB3 -0.06 0.03 -0.01 -0.04 3.20 3.13 1xa6A1 HIS 107 HD2 -1.52 0.02 -0.03 -0.04 6.97 5.40 1xa6A1 HIS 107 HE1 -0.12 0.15 -0.31 -0.04 7.75 7.42 1xa6A1 ASP 108 H 0.33 0.45 -0.00 -0.55 8.40 8.62 1xa6A1 ASP 108 HA 0.24 0.15 0.62 -0.75 4.63 4.89 1xa6A1 ASP 108 HB2 0.23 -0.04 0.07 -0.04 2.71 2.94 1xa6A1 ASP 108 HB3 0.28 0.09 0.17 -0.04 2.70 3.20 1xa6A1 GLY 109 H 0.51 0.29 -0.47 -0.55 8.43 8.23 1xa6A1 GLY 109 HA2 0.23 0.01 0.25 -0.51 4.01 4.00 1xa6A1 GLY 109 HA3 0.11 0.16 0.51 -0.51 4.01 4.28 1xa6A1 LYS 110 H -0.14 -0.10 -0.58 -0.55 8.42 7.05 1xa6A1 LYS 110 HA -0.31 -0.01 0.36 -0.75 4.32 3.60 1xa6A1 LYS 110 HB2 -0.03 0.21 -0.01 -0.04 1.87 1.99 1xa6A1 LYS 110 HB3 -0.02 0.24 0.08 -0.04 1.79 2.04 1xa6A1 LYS 110 HG2 0.10 0.12 -0.44 -0.04 1.46 1.20 1xa6A1 LYS 110 HG3 0.13 -0.13 -0.13 -0.04 1.46 1.29 1xa6A1 LYS 110 HD2 0.12 0.01 -0.08 -0.04 1.69 1.70 1xa6A1 LYS 110 HD3 0.04 0.08 -0.17 -0.04 1.68 1.60 1xa6A1 LYS 110 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.88 1xa6A1 LYS 110 HE3 0.00 0.05 -0.07 -0.04 2.99 2.93 1xa6A1 HIS 111 H 0.30 0.13 0.02 -0.55 8.41 8.31 1xa6A1 HIS 111 HA -0.29 0.23 0.35 -0.75 4.63 4.17 1xa6A1 HIS 111 HB2 -0.15 -0.29 -0.05 -0.04 3.26 2.72 1xa6A1 HIS 111 HB3 -0.15 0.02 0.05 -0.04 3.20 3.08 1xa6A1 HIS 111 HD2 -0.08 -0.01 -0.01 -0.04 6.97 6.83 1xa6A1 HIS 111 HE1 -0.21 0.10 -0.03 -0.04 7.75 7.57 1xa6A1 PHE 112 H -0.16 0.24 0.06 -0.55 8.34 7.94 1xa6A1 PHE 112 HA -0.21 -0.15 0.40 -0.75 4.62 3.91 1xa6A1 PHE 112 HB2 -0.60 -0.08 0.20 -0.04 3.15 2.63 1xa6A1 PHE 112 HB3 -0.63 0.35 -0.07 -0.04 3.06 2.67 1xa6A1 PHE 112 HD2 -0.52 0.33 -0.19 -0.04 7.28 6.86 1xa6A1 PHE 112 HE2 -0.22 -0.04 -0.09 -0.04 7.38 6.99 1xa6A1 PHE 112 HZ -0.04 0.02 -0.04 -0.04 7.32 7.22 1xa6A1 VAL 113 H -0.11 0.04 0.09 -0.55 8.24 7.71 1xa6A1 VAL 113 HA -0.24 0.09 0.61 -0.75 4.13 3.84 1xa6A1 VAL 113 HB -0.18 -0.02 -0.02 -0.04 2.12 1.87 1xa6A1 VAL 113 HG13 -0.10 0.08 0.04 -0.04 0.97 0.94 1xa6A1 VAL 113 HG23 -0.11 -0.01 -0.13 -0.04 0.95 0.66 1xa6A1 GLY 114 H -0.08 0.14 0.09 -0.55 8.43 8.03 1xa6A1 GLY 114 HA2 -0.12 0.06 0.27 -0.51 4.01 3.70 1xa6A1 GLY 114 HA3 -0.02 -0.05 0.40 -0.51 4.01 3.83 1xa6A1 GLU 115 H -0.00 0.04 0.06 -0.55 8.60 8.15 1xa6A1 GLU 115 HA 0.02 0.02 0.34 -0.75 4.29 3.91 1xa6A1 GLU 115 HB2 -0.01 -0.06 -0.06 -0.04 2.09 1.93 1xa6A1 GLU 115 HB3 -0.01 0.07 -0.01 -0.04 1.99 2.00 1xa6A1 GLU 115 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 1xa6A1 GLU 115 HG3 0.00 0.01 0.09 -0.04 2.34 2.40 1xa6A1 LYS 116 H 0.03 0.09 0.09 -0.55 8.42 8.08 1xa6A1 LYS 116 HA 0.32 0.12 0.37 -0.75 4.32 4.38 1xa6A1 LYS 116 HB2 -0.15 0.07 0.19 -0.04 1.87 1.95 1xa6A1 LYS 116 HB3 -0.03 -0.01 0.12 -0.04 1.79 1.83 1xa6A1 LYS 116 HG2 -0.03 -0.09 0.00 -0.04 1.46 1.30 1xa6A1 LYS 116 HG3 -0.09 0.06 0.04 -0.04 1.46 1.42 1xa6A1 LYS 116 HD2 -0.06 0.01 0.01 -0.04 1.69 1.60 1xa6A1 LYS 116 HD3 -0.06 0.04 0.03 -0.04 1.68 1.65 1xa6A1 LYS 116 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 1xa6A1 LYS 116 HE3 -0.00 -0.03 0.07 -0.04 2.99 2.99 1xa6A1 ARG 117 H 0.14 1.50 -0.46 -0.55 8.46 9.08 1xa6A1 ARG 117 HA 0.04 -0.01 0.18 -0.75 4.34 3.80 1xa6A1 ARG 117 HB2 0.04 -0.19 0.16 -0.04 1.90 1.88 1xa6A1 ARG 117 HB3 0.00 -0.08 -0.10 -0.04 1.80 1.58 1xa6A1 ARG 117 HG2 0.01 0.28 -0.15 -0.04 1.67 1.77 1xa6A1 ARG 117 HG3 -0.05 -0.16 -0.13 -0.04 1.67 1.30 1xa6A1 ARG 117 HD2 -0.02 -0.01 -0.22 -0.04 3.22 2.93 1xa6A1 ARG 117 HD3 -0.04 -0.04 -0.11 -0.04 3.22 2.99 1xa6A1 PHE 118 H 0.02 -0.05 0.05 -0.55 8.34 7.81 1xa6A1 PHE 118 HA -0.01 0.15 0.38 -0.75 4.62 4.38 1xa6A1 PHE 118 HB2 -0.17 0.36 0.25 -0.04 3.15 3.55 1xa6A1 PHE 118 HB3 -0.17 0.00 0.02 -0.04 3.06 2.87 1xa6A1 PHE 118 HD2 -0.29 -0.04 -0.70 -0.04 7.28 6.21 1xa6A1 PHE 118 HE2 -0.50 -0.04 -0.04 -0.04 7.38 6.76 1xa6A1 PHE 118 HZ -0.76 -0.04 -0.05 -0.04 7.32 6.43 1xa6A1 GLU 119 H -0.01 0.47 0.02 -0.55 8.60 8.53 1xa6A1 GLU 119 HA -0.04 0.33 0.75 -0.75 4.29 4.57 1xa6A1 GLU 119 HB2 -0.09 -0.25 0.01 -0.04 2.09 1.72 1xa6A1 GLU 119 HB3 -0.08 0.01 -0.04 -0.04 1.99 1.84 1xa6A1 GLU 119 HG2 -0.04 0.21 -0.41 -0.04 2.34 2.05 1xa6A1 GLU 119 HG3 -0.02 -0.12 -0.80 -0.04 2.34 1.37 1xa6A1 SER 120 H -0.16 -0.06 0.00 -0.55 8.46 7.70 1xa6A1 SER 120 HA -0.42 0.04 0.45 -0.75 4.49 3.80 1xa6A1 SER 120 HB2 -0.13 -0.01 0.08 -0.04 3.95 3.86 1xa6A1 SER 120 HB3 -0.16 0.02 0.23 -0.04 3.93 3.98 1xa6A1 ILE 121 H -0.40 0.03 0.06 -0.55 8.25 7.40 1xa6A1 ILE 121 HA -0.15 -0.07 0.37 -0.75 4.18 3.59 1xa6A1 ILE 121 HB -0.54 0.02 -0.11 -0.04 1.89 1.22 1xa6A1 ILE 121 HG12 0.17 0.09 -0.01 -0.04 1.49 1.70 1xa6A1 ILE 121 HG13 0.06 -0.19 0.11 -0.04 1.21 1.16 1xa6A1 ILE 121 HG23 -0.05 0.12 -0.15 -0.04 0.93 0.81 1xa6A1 ILE 121 HD13 0.22 0.01 0.02 -0.04 0.88 1.09 1xa6A1 HIS 122 H -0.11 0.14 0.10 -0.55 8.41 7.99 1xa6A1 HIS 122 HA -0.27 0.08 0.39 -0.75 4.63 4.07 1xa6A1 HIS 122 HB2 -0.00 0.01 -0.04 -0.04 3.26 3.18 1xa6A1 HIS 122 HB3 -0.07 0.37 0.38 -0.04 3.20 3.83 1xa6A1 HIS 122 HD2 0.09 -0.00 0.02 -0.04 6.97 7.03 1xa6A1 HIS 122 HE1 -0.02 0.05 -0.04 -0.04 7.75 7.69 1xa6A1 ASP 123 H 0.05 1.13 -0.17 -0.55 8.40 8.86 1xa6A1 ASP 123 HA 0.05 0.13 0.31 -0.75 4.63 4.37 1xa6A1 ASP 123 HB2 -0.07 -0.33 -0.14 -0.04 2.71 2.13 1xa6A1 ASP 123 HB3 -0.05 0.05 -0.09 -0.04 2.70 2.57 1xa6A1 LEU 124 H -0.11 -0.07 -0.71 -0.55 8.37 6.94 1xa6A1 LEU 124 HA -0.12 0.11 0.19 -0.75 4.35 3.78 1xa6A1 LEU 124 HB2 -0.11 -0.08 -0.02 -0.04 1.64 1.39 1xa6A1 LEU 124 HB3 -0.15 -0.18 0.06 -0.04 1.64 1.32 1xa6A1 LEU 124 HG -0.14 0.04 -0.10 -0.04 1.64 1.41 1xa6A1 LEU 124 HD13 -0.08 0.01 -0.10 -0.04 0.93 0.72 1xa6A1 LEU 124 HD23 -0.21 0.03 -0.33 -0.04 0.89 0.35 1xa6A1 VAL 125 H -0.28 -0.09 -0.09 -0.55 8.24 7.23 1xa6A1 VAL 125 HA -0.28 0.02 0.27 -0.75 4.13 3.38 1xa6A1 VAL 125 HB -0.62 0.11 0.09 -0.04 2.12 1.66 1xa6A1 VAL 125 HG13 -0.42 0.03 -0.03 -0.04 0.97 0.51 1xa6A1 VAL 125 HG23 -0.93 -0.06 0.10 -0.04 0.95 0.01 1xa6A1 THR 126 H -0.33 0.95 -0.22 -0.55 8.28 8.13 1xa6A1 THR 126 HA -0.19 0.07 0.40 -0.75 4.39 3.91 1xa6A1 THR 126 HB -0.11 0.07 0.22 -0.04 4.32 4.46 1xa6A1 THR 126 HG23 -0.04 -0.00 -0.12 -0.04 1.22 1.02 1xa6A1 ASP 127 H -0.10 0.73 0.15 -0.55 8.40 8.63 1xa6A1 ASP 127 HA -0.03 -0.06 0.46 -0.75 4.63 4.24 1xa6A1 ASP 127 HB2 -0.05 -0.03 0.19 -0.04 2.71 2.78 1xa6A1 ASP 127 HB3 -0.08 0.13 0.14 -0.04 2.70 2.85 1xa6A1 GLY 128 H -0.15 0.95 -0.23 -0.55 8.43 8.45 1xa6A1 GLY 128 HA2 -0.16 -0.06 0.32 -0.51 4.01 3.60 1xa6A1 GLY 128 HA3 -0.23 -0.03 0.20 -0.51 4.01 3.43 1xa6A1 LEU 129 H -0.16 1.02 0.06 -0.55 8.37 8.75 1xa6A1 LEU 129 HA -0.21 -0.07 0.42 -0.75 4.35 3.73 1xa6A1 LEU 129 HB2 -0.09 0.21 0.27 -0.04 1.64 1.98 1xa6A1 LEU 129 HB3 -0.02 0.10 0.04 -0.04 1.64 1.71 1xa6A1 LEU 129 HG -0.12 -0.13 0.02 -0.04 1.64 1.37 1xa6A1 LEU 129 HD13 -0.12 -0.01 -0.30 -0.04 0.93 0.45 1xa6A1 LEU 129 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 1xa6A1 ILE 130 H -0.05 0.60 -0.08 -0.55 8.25 8.16 1xa6A1 ILE 130 HA 0.02 0.06 0.41 -0.75 4.18 3.91 1xa6A1 ILE 130 HB 0.04 0.09 0.26 -0.04 1.89 2.24 1xa6A1 ILE 130 HG12 0.00 0.09 0.04 -0.04 1.49 1.58 1xa6A1 ILE 130 HG13 -0.02 0.23 0.03 -0.04 1.21 1.41 1xa6A1 ILE 130 HG23 0.13 -0.05 -0.11 -0.04 0.93 0.86 1xa6A1 ILE 130 HD13 0.03 -0.07 -0.04 -0.04 0.88 0.76 1xa6A1 THR 131 H 0.00 0.71 0.01 -0.55 8.28 8.45 1xa6A1 THR 131 HA 0.01 -0.08 0.33 -0.75 4.39 3.90 1xa6A1 THR 131 HB -0.05 0.14 0.07 -0.04 4.32 4.43 1xa6A1 THR 131 HG23 0.12 -0.03 0.05 -0.04 1.22 1.31 1xa6A1 LEU 132 H -0.15 0.35 -0.72 -0.55 8.37 7.31 1xa6A1 LEU 132 HA -0.18 -0.01 0.54 -0.75 4.35 3.96 1xa6A1 LEU 132 HB2 -0.60 0.21 0.29 -0.04 1.64 1.50 1xa6A1 LEU 132 HB3 -1.77 -0.07 0.01 -0.04 1.64 -0.23 1xa6A1 LEU 132 HG -0.31 0.20 -0.06 -0.04 1.64 1.43 1xa6A1 LEU 132 HD13 -0.62 -0.04 -0.11 -0.04 0.93 0.12 1xa6A1 LEU 132 HD23 -0.21 -0.03 -0.06 -0.04 0.89 0.55 1xa6A1 TYR 133 H 0.13 0.71 0.22 -0.55 8.29 8.80 1xa6A1 TYR 133 HA 0.35 -0.05 0.35 -0.75 4.56 4.45 1xa6A1 TYR 133 HB2 0.15 0.03 0.18 -0.04 3.06 3.38 1xa6A1 TYR 133 HB3 -0.01 0.02 0.16 -0.04 2.98 3.11 1xa6A1 TYR 133 HD2 -0.00 -0.04 -0.14 -0.04 7.15 6.93 1xa6A1 TYR 133 HE2 -0.04 -0.03 -0.05 -0.04 6.85 6.69 1xa6A1 ILE 134 H -0.05 0.59 -0.18 -0.55 8.25 8.06 1xa6A1 ILE 134 HA -0.28 0.04 0.46 -0.75 4.18 3.64 1xa6A1 ILE 134 HB -0.61 -0.02 0.09 -0.04 1.89 1.30 1xa6A1 ILE 134 HG12 -0.24 -0.02 0.01 -0.04 1.49 1.20 1xa6A1 ILE 134 HG13 -0.12 0.07 0.01 -0.04 1.21 1.13 1xa6A1 ILE 134 HG23 -0.94 -0.01 -0.13 -0.04 0.93 -0.18 1xa6A1 ILE 134 HD13 -0.58 -0.04 -0.03 -0.04 0.88 0.19 1xa6A1 GLU 135 H -0.26 0.24 -0.03 -0.55 8.60 8.00 1xa6A1 GLU 135 HA -0.19 -0.07 0.25 -0.75 4.29 3.53 1xa6A1 GLU 135 HB2 -0.07 0.18 0.20 -0.04 2.09 2.36 1xa6A1 GLU 135 HB3 -0.04 -0.12 0.04 -0.04 1.99 1.82 1xa6A1 GLU 135 HG2 -0.12 -0.11 0.11 -0.04 2.34 2.18 1xa6A1 GLU 135 HG3 -0.08 0.26 0.25 -0.04 2.34 2.72 1xa6A1 THR 136 H -0.05 0.59 -0.50 -0.55 8.28 7.78 1xa6A1 THR 136 HA 0.00 -0.09 0.38 -0.75 4.39 3.93 1xa6A1 THR 136 HB -0.05 0.11 0.12 -0.04 4.32 4.46 1xa6A1 THR 136 HG23 -0.03 -0.05 -0.08 -0.04 1.22 1.02 1xa6A1 LYS 137 H -0.23 0.47 0.07 -0.55 8.42 8.18 1xa6A1 LYS 137 HA -0.08 -0.10 0.56 -0.75 4.32 3.95 1xa6A1 LYS 137 HB2 -0.32 0.14 0.23 -0.04 1.87 1.88 1xa6A1 LYS 137 HB3 -0.08 -0.09 0.03 -0.04 1.79 1.61 1xa6A1 LYS 137 HG2 -0.16 -0.07 0.05 -0.04 1.46 1.24 1xa6A1 LYS 137 HG3 -0.46 0.08 0.11 -0.04 1.46 1.15 1xa6A1 LYS 137 HD2 -0.43 0.03 0.02 -0.04 1.69 1.27 1xa6A1 LYS 137 HD3 -0.07 -0.04 0.02 -0.04 1.68 1.55 1xa6A1 LYS 137 HE2 -0.22 0.01 0.01 -0.04 2.99 2.76 1xa6A1 LYS 137 HE3 0.02 0.00 0.00 -0.04 2.99 2.98 1xa6A1 ALA 138 H 0.02 0.07 0.23 -0.55 8.40 8.17 1xa6A1 ALA 138 HA 0.08 -0.14 0.49 -0.75 4.34 4.02 1xa6A1 ALA 138 HB3 0.30 0.02 0.05 -0.04 1.41 1.73 1xa6A1 ALA 139 H 0.02 0.13 0.12 -0.55 8.40 8.12 1xa6A1 ALA 139 HA -0.05 0.17 0.67 -0.75 4.34 4.38 1xa6A1 ALA 139 HB3 -0.01 0.18 0.12 -0.04 1.41 1.66 1xa6A1 GLU 140 H 0.06 -0.01 0.11 -0.55 8.60 8.21 1xa6A1 GLU 140 HA 0.05 0.12 0.40 -0.75 4.29 4.11 1xa6A1 GLU 140 HB2 0.09 -0.02 0.09 -0.04 2.09 2.20 1xa6A1 GLU 140 HB3 0.06 0.07 0.06 -0.04 1.99 2.14 1xa6A1 GLU 140 HG2 0.03 0.07 0.07 -0.04 2.34 2.48 1xa6A1 GLU 140 HG3 0.04 0.00 0.11 -0.04 2.34 2.45 1xa6A1 TYR 141 H 0.21 0.04 -0.23 -0.55 8.29 7.76 1xa6A1 TYR 141 HA 0.07 0.08 0.35 -0.75 4.56 4.30 1xa6A1 TYR 141 HB2 0.11 -0.02 0.08 -0.04 3.06 3.19 1xa6A1 TYR 141 HB3 0.14 0.16 0.06 -0.04 2.98 3.29 1xa6A1 TYR 141 HD2 0.27 0.02 0.00 -0.04 7.15 7.41 1xa6A1 TYR 141 HE2 0.28 -0.02 -0.02 -0.04 6.85 7.04 1xa6A1 ILE 142 H 0.03 0.26 -0.45 -0.55 8.25 7.53 1xa6A1 ILE 142 HA -0.23 0.00 0.30 -0.75 4.18 3.50 1xa6A1 ILE 142 HB -0.03 0.13 0.06 -0.04 1.89 2.00 1xa6A1 ILE 142 HG12 -0.21 -0.13 0.07 -0.04 1.49 1.18 1xa6A1 ILE 142 HG13 -0.06 0.29 0.26 -0.04 1.21 1.66 1xa6A1 ILE 142 HG23 0.05 -0.03 0.09 -0.04 0.93 0.99 1xa6A1 ILE 142 HD13 -0.40 0.00 -0.04 -0.04 0.88 0.41 1xa6A1 SER 143 H 0.04 0.33 -0.75 -0.55 8.46 7.53 1xa6A1 SER 143 HA 0.04 0.05 0.66 -0.75 4.49 4.49 1xa6A1 SER 143 HB2 0.04 -0.08 0.07 -0.04 3.95 3.94 1xa6A1 SER 143 HB3 0.04 0.04 0.11 -0.04 3.93 4.07 1xa6A1 LYS 144 H 0.08 0.44 0.10 -0.55 8.42 8.48 1xa6A1 LYS 144 HA 0.05 0.01 0.55 -0.75 4.32 4.18 1xa6A1 LYS 144 HB2 0.18 0.08 0.09 -0.04 1.87 2.17 1xa6A1 LYS 144 HB3 0.10 -0.01 0.12 -0.04 1.79 1.96 1xa6A1 LYS 144 HG2 0.06 -0.03 0.03 -0.04 1.46 1.48 1xa6A1 LYS 144 HG3 0.09 0.10 0.07 -0.04 1.46 1.67 1xa6A1 LYS 144 HD2 0.12 -0.02 -0.05 -0.04 1.69 1.71 1xa6A1 LYS 144 HD3 0.07 0.01 -0.00 -0.04 1.68 1.72 1xa6A1 LYS 144 HE2 0.05 0.00 -0.01 -0.04 2.99 2.99 1xa6A1 LYS 144 HE3 0.06 -0.03 -0.05 -0.04 2.99 2.94 1xa6A1 MET 145 H 0.02 0.20 -0.59 -0.55 8.47 7.55 1xa6A1 MET 145 HA 0.08 0.10 0.31 -0.75 4.52 4.26 1xa6A1 MET 145 HB2 0.10 -0.04 -0.04 -0.04 2.15 2.12 1xa6A1 MET 145 HB3 0.12 -0.07 0.06 -0.04 2.03 2.10 1xa6A1 MET 145 HG2 -0.33 0.01 -0.03 -0.04 2.63 2.24 1xa6A1 MET 145 HG3 -0.08 0.14 -0.02 -0.04 2.56 2.56 1xa6A1 MET 145 HE3 -0.15 -0.02 -0.01 -0.04 2.10 1.88 1xa6A1 THR 146 H 0.04 0.18 -0.44 -0.55 8.28 7.51 1xa6A1 THR 146 HA 0.12 -0.03 0.43 -0.75 4.39 4.15 1xa6A1 THR 146 HB -0.10 0.04 0.04 -0.04 4.32 4.27 1xa6A1 THR 146 HG23 -0.71 -0.02 -0.09 -0.04 1.22 0.37 1xa6A1 THR 147 H 0.02 0.08 -0.19 -0.55 8.28 7.65 1xa6A1 THR 147 HA 0.01 -0.04 0.42 -0.75 4.39 4.02 1xa6A1 THR 147 HB 0.05 0.19 0.07 -0.04 4.32 4.59 1xa6A1 THR 147 HG23 0.03 -0.01 0.05 -0.04 1.22 1.24 1xa6A1 ASN 148 H 0.02 -0.01 0.14 -0.55 8.53 8.13 1xa6A1 ASN 148 HA 0.01 -0.06 0.38 -0.75 4.76 4.34 1xa6A1 ASN 148 HB2 0.02 0.03 0.17 -0.04 2.88 3.05 1xa6A1 ASN 148 HB3 0.02 -0.12 0.07 -0.04 2.79 2.72 1xa6A1 ASN 148 HD21 0.07 -0.06 -0.01 -0.04 7.03 7.00 1xa6A1 ASN 148 HD22 0.03 0.00 0.09 -0.04 7.74 7.82 1xa6A1 PRO 149 HA -0.12 0.20 0.37 -0.51 4.44 4.39 1xa6A1 PRO 149 HB2 -0.47 -0.28 0.15 -0.04 2.28 1.64 1xa6A1 PRO 149 HB3 -0.22 0.14 0.10 -0.04 2.02 2.00 1xa6A1 PRO 149 HG2 -0.07 -0.04 -0.11 -0.04 2.03 1.77 1xa6A1 PRO 149 HG3 -0.01 0.02 0.03 -0.04 2.03 2.03 1xa6A1 PRO 149 HD2 -0.00 -0.05 0.12 -0.04 3.68 3.71 1xa6A1 PRO 149 HD3 0.00 0.23 0.00 -0.04 3.65 3.85 1xa6A1 ILE 150 H -0.32 -0.09 0.28 -0.55 8.25 7.56 1xa6A1 ILE 150 HA -0.33 0.10 0.60 -0.75 4.18 3.79 1xa6A1 ILE 150 HB -0.14 0.07 -0.09 -0.04 1.89 1.68 1xa6A1 ILE 150 HG12 -0.14 -0.01 0.06 -0.04 1.49 1.36 1xa6A1 ILE 150 HG13 -0.09 0.11 -0.60 -0.04 1.21 0.59 1xa6A1 ILE 150 HG23 -0.32 -0.01 -0.04 -0.04 0.93 0.52 1xa6A1 ILE 150 HD13 -0.08 -0.01 -0.04 -0.04 0.88 0.71 1xa6A1 TYR 151 H -0.30 -0.09 0.24 -0.55 8.29 7.59 1xa6A1 TYR 151 HA -0.10 0.19 0.37 -0.75 4.56 4.26 1xa6A1 TYR 151 HB2 -0.24 -0.08 0.30 -0.04 3.06 3.00 1xa6A1 TYR 151 HB3 -0.29 -0.06 0.14 -0.04 2.98 2.73 1xa6A1 TYR 151 HD2 0.16 0.09 0.09 -0.04 7.15 7.45 1xa6A1 TYR 151 HE2 0.16 -0.00 -0.02 -0.04 6.85 6.95 1xa6A1 GLU 152 H -0.14 0.00 -0.39 -0.55 8.60 7.52 1xa6A1 GLU 152 HA -0.21 0.02 0.31 -0.75 4.29 3.66 1xa6A1 GLU 152 HB2 0.06 -0.00 -0.04 -0.04 2.09 2.06 1xa6A1 GLU 152 HB3 0.20 0.02 -0.08 -0.04 1.99 2.09 1xa6A1 GLU 152 HG2 -0.00 -0.05 -0.01 -0.04 2.34 2.24 1xa6A1 GLU 152 HG3 0.06 0.01 -0.03 -0.04 2.34 2.34 1xa6A1 HIS 153 H -0.54 0.29 -0.28 -0.55 8.41 7.34 1xa6A1 HIS 153 HA -0.11 0.08 0.88 -0.75 4.63 4.72 1xa6A1 HIS 153 HB2 -0.09 -0.02 0.06 -0.04 3.26 3.18 1xa6A1 HIS 153 HB3 -0.09 -0.00 -0.04 -0.04 3.20 3.02 1xa6A1 HIS 153 HD2 -0.09 -0.00 0.05 -0.04 6.97 6.89 1xa6A1 HIS 153 HE1 -0.06 -0.01 -0.05 -0.04 7.75 7.59 1xa6A1 ILE 154 H -0.05 0.03 -0.00 -0.55 8.25 7.67 1xa6A1 ILE 154 HA -0.12 0.23 0.95 -0.75 4.18 4.49 1xa6A1 ILE 154 HB 0.07 -0.04 -0.02 -0.04 1.89 1.86 1xa6A1 ILE 154 HG12 0.04 0.37 0.10 -0.04 1.49 1.96 1xa6A1 ILE 154 HG13 0.12 -0.16 0.10 -0.04 1.21 1.22 1xa6A1 ILE 154 HG23 -0.11 0.07 -0.25 -0.04 0.93 0.60 1xa6A1 ILE 154 HD13 0.41 0.04 0.08 -0.04 0.88 1.37 1xa6A1 GLY 155 H 0.03 0.02 0.07 -0.55 8.43 8.00 1xa6A1 GLY 155 HA2 -0.07 -0.06 0.35 -0.51 4.01 3.71 1xa6A1 GLY 155 HA3 0.19 0.30 0.66 -0.51 4.01 4.65 1xa6A1 TYR 156 H -0.36 0.13 0.14 -0.55 8.29 7.65 1xa6A1 TYR 156 HA 0.01 -0.01 0.18 -0.75 4.56 3.99 1xa6A1 TYR 156 HB2 0.07 0.24 0.02 -0.04 3.06 3.35 1xa6A1 TYR 156 HB3 0.04 0.04 0.08 -0.04 2.98 3.11 1xa6A1 TYR 156 HD2 0.05 0.02 -0.30 -0.04 7.15 6.88 1xa6A1 TYR 156 HE2 0.04 0.12 -0.01 -0.04 6.85 6.96 1xa6A1 ALA 157 H 0.08 0.04 -1.29 -0.55 8.40 6.68 1xa6A1 ALA 157 HA 0.05 0.16 0.63 -0.75 4.34 4.42 1xa6A1 ALA 157 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.42 1xa6A1 THR 158 H -0.02 -0.41 -0.37 -0.55 8.28 6.93 1xa6A1 THR 158 HA -0.05 0.24 0.67 -0.75 4.39 4.50 1xa6A1 THR 158 HB -0.08 -0.11 -0.06 -0.04 4.32 4.02 1xa6A1 THR 158 HG23 -0.05 0.03 0.00 -0.04 1.22 1.16 1xa6A1 LEU 159 H -0.12 -0.38 0.02 -0.55 8.37 7.35 1xa6A1 LEU 159 HA -0.10 0.28 0.80 -0.75 4.35 4.58 1xa6A1 LEU 159 HB2 -0.41 -0.11 0.21 -0.04 1.64 1.28 1xa6A1 LEU 159 HB3 -0.21 -0.10 0.22 -0.04 1.64 1.51 1xa6A1 LEU 159 HG -0.29 0.04 -0.00 -0.04 1.64 1.35 1xa6A1 LEU 159 HD13 -0.15 0.04 -0.06 -0.04 0.93 0.72 1xa6A1 LEU 159 HD23 -0.16 -0.04 -0.20 -0.04 0.89 0.45 1xa6A1 LEU 160 H -0.15 0.04 0.10 -0.55 8.37 7.81 1xa6A1 LEU 160 HA 0.02 0.04 0.37 -0.75 4.35 4.03 1xa6A1 LEU 160 HB2 0.19 -0.18 -0.04 -0.04 1.64 1.57 1xa6A1 LEU 160 HB3 0.11 0.21 -0.04 -0.04 1.64 1.89 1xa6A1 LEU 160 HG 0.27 0.01 0.02 -0.04 1.64 1.90 1xa6A1 LEU 160 HD13 0.08 -0.07 0.01 -0.04 0.93 0.90 1xa6A1 LEU 160 HD23 0.28 0.01 0.06 -0.04 0.89 1.20 1xa6A1 ARG 161 H 0.05 0.31 0.05 -0.55 8.46 8.31 1xa6A1 ARG 161 HA 0.02 0.09 0.14 -0.75 4.34 3.83 1xa6A1 ARG 161 HB2 -0.01 0.40 0.04 -0.04 1.90 2.30 1xa6A1 ARG 161 HB3 -0.00 -0.06 -0.02 -0.04 1.80 1.68 1xa6A1 ARG 161 HG2 -0.01 0.08 0.10 -0.04 1.67 1.81 1xa6A1 ARG 161 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 1xa6A1 ARG 161 HD2 -0.00 -0.03 0.04 -0.04 3.22 3.18 1xa6A1 ARG 161 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.22 1xa6A1 TYR 209 HA 0.01 -0.05 0.20 -0.75 4.56 3.97 1xa6A1 TYR 209 HB2 0.01 -0.04 0.06 -0.04 3.06 3.04 1xa6A1 TYR 209 HB3 0.01 0.01 -0.05 -0.04 2.98 2.91 1xa6A1 TYR 209 HD2 0.00 0.01 -0.03 -0.04 7.15 7.09 1xa6A1 TYR 209 HE2 -0.00 -0.03 0.01 -0.04 6.85 6.79 1xa6A1 GLU 210 H 0.07 0.10 0.09 -0.55 8.60 8.31 1xa6A1 GLU 210 HA 0.01 -0.17 0.48 -0.75 4.29 3.86 1xa6A1 GLU 210 HB2 -0.03 -0.05 -0.07 -0.04 2.09 1.89 1xa6A1 GLU 210 HB3 -0.14 0.23 0.04 -0.04 1.99 2.09 1xa6A1 GLU 210 HG2 -0.06 0.02 -0.24 -0.04 2.34 2.01 1xa6A1 GLU 210 HG3 -0.02 -0.09 0.03 -0.04 2.34 2.22 1xa6A1 LYS 211 H -0.01 0.14 0.12 -0.55 8.42 8.11 1xa6A1 LYS 211 HA -0.06 -0.04 0.44 -0.75 4.32 3.91 1xa6A1 LYS 211 HB2 0.01 0.16 -0.15 -0.04 1.87 1.85 1xa6A1 LYS 211 HB3 -0.04 0.41 0.01 -0.04 1.79 2.12 1xa6A1 LYS 211 HG2 -0.04 -0.08 0.12 -0.04 1.46 1.42 1xa6A1 LYS 211 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.38 1xa6A1 LYS 211 HD2 -0.16 -0.00 -0.21 -0.04 1.69 1.28 1xa6A1 LYS 211 HD3 -0.10 -0.01 -0.01 -0.04 1.68 1.51 1xa6A1 LYS 211 HE2 -0.05 -0.06 0.03 -0.04 2.99 2.87 1xa6A1 LYS 211 HE3 -0.06 -0.05 -0.01 -0.04 2.99 2.83 1xa6A1 THR 212 H -0.06 0.10 0.12 -0.55 8.28 7.89 1xa6A1 THR 212 HA -0.03 0.16 0.75 -0.75 4.39 4.51 1xa6A1 THR 212 HB -0.02 0.06 -0.01 -0.04 4.32 4.30 1xa6A1 THR 212 HG23 -0.01 0.00 -0.00 -0.04 1.22 1.17 1xa6A1 HIS 213 H 0.00 0.21 0.17 -0.55 8.41 8.24 1xa6A1 HIS 213 HA -0.25 0.06 0.73 -0.75 4.63 4.41 1xa6A1 HIS 213 HB2 -0.49 0.12 0.19 -0.04 3.26 3.04 1xa6A1 HIS 213 HB3 -1.40 -0.13 -0.04 -0.04 3.20 1.59 1xa6A1 HIS 213 HD2 -0.46 -0.20 -0.05 -0.04 6.97 6.21 1xa6A1 HIS 213 HE1 0.04 0.02 0.01 -0.04 7.75 7.78 1xa6A1 ASN 214 H -0.13 0.10 0.12 -0.55 8.53 8.07 1xa6A1 ASN 214 HA -0.02 0.20 0.63 -0.75 4.76 4.81 1xa6A1 ASN 214 HB2 -0.05 0.06 0.11 -0.04 2.88 2.97 1xa6A1 ASN 214 HB3 -0.04 -0.22 0.27 -0.04 2.79 2.76 1xa6A1 ASN 214 HD21 -0.01 0.04 0.03 -0.04 7.03 7.04 1xa6A1 ASN 214 HD22 -0.02 -0.03 0.05 -0.04 7.74 7.70 1xa6A1 PHE 215 H -0.00 0.45 -0.37 -0.55 8.34 7.87 1xa6A1 PHE 215 HA 0.02 -0.08 0.21 -0.75 4.62 4.01 1xa6A1 PHE 215 HB2 -0.02 0.07 -0.01 -0.04 3.15 3.15 1xa6A1 PHE 215 HB3 -0.04 -0.00 -0.17 -0.04 3.06 2.81 1xa6A1 PHE 215 HD2 -0.03 0.00 -0.11 -0.04 7.28 7.10 1xa6A1 PHE 215 HE2 -0.17 0.12 -0.05 -0.04 7.38 7.24 1xa6A1 PHE 215 HZ -0.44 0.04 -0.06 -0.04 7.32 6.82 1xa6A1 LYS 216 H 0.20 0.15 -0.12 -0.55 8.42 8.10 1xa6A1 LYS 216 HA 0.02 0.06 0.59 -0.75 4.32 4.24 1xa6A1 LYS 216 HB2 0.05 0.09 -0.05 -0.04 1.87 1.91 1xa6A1 LYS 216 HB3 -0.02 0.13 0.03 -0.04 1.79 1.89 1xa6A1 LYS 216 HG2 -0.00 -0.02 0.09 -0.04 1.46 1.49 1xa6A1 LYS 216 HG3 0.03 0.11 -0.40 -0.04 1.46 1.16 1xa6A1 LYS 216 HD2 0.00 0.01 -0.01 -0.04 1.69 1.64 1xa6A1 LYS 216 HD3 -0.03 0.00 0.01 -0.04 1.68 1.63 1xa6A1 LYS 216 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.91 1xa6A1 LYS 216 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1xa6A1 VAL 217 H -0.06 0.09 0.12 -0.55 8.24 7.84 1xa6A1 VAL 217 HA -0.10 0.06 0.42 -0.75 4.13 3.76 1xa6A1 VAL 217 HB -0.11 -0.08 0.13 -0.04 2.12 2.02 1xa6A1 VAL 217 HG13 -0.14 0.01 -0.13 -0.04 0.97 0.67 1xa6A1 VAL 217 HG23 -0.14 0.02 0.05 -0.04 0.95 0.84 1xa6A1 HIS 218 H -0.17 0.68 0.47 -0.55 8.41 8.83 1xa6A1 HIS 218 HA -0.28 0.08 0.69 -0.75 4.63 4.37 1xa6A1 HIS 218 HB2 -0.24 0.08 -0.21 -0.04 3.26 2.85 1xa6A1 HIS 218 HB3 -0.64 -0.08 -0.10 -0.04 3.20 2.33 1xa6A1 HIS 218 HD2 -0.12 0.05 -0.03 -0.04 6.97 6.84 1xa6A1 HIS 218 HE1 -0.22 0.05 -0.10 -0.04 7.75 7.43 1xa6A1 THR 219 H -0.57 0.16 0.09 -0.55 8.28 7.42 1xa6A1 THR 219 HA -0.24 0.19 0.77 -0.75 4.39 4.35 1xa6A1 THR 219 HB -0.24 -0.06 0.15 -0.04 4.32 4.14 1xa6A1 THR 219 HG23 -0.10 -0.03 -0.18 -0.04 1.22 0.87 1xa6A1 PHE 220 H -0.17 0.14 -0.02 -0.55 8.34 7.73 1xa6A1 PHE 220 HA -0.15 0.09 0.50 -0.75 4.62 4.30 1xa6A1 PHE 220 HB2 -0.26 -0.02 0.01 -0.04 3.15 2.83 1xa6A1 PHE 220 HB3 -0.82 0.13 -0.15 -0.04 3.06 2.19 1xa6A1 PHE 220 HD2 -0.45 0.01 -0.13 -0.04 7.28 6.67 1xa6A1 PHE 220 HE2 -0.30 -0.02 -0.24 -0.04 7.38 6.78 1xa6A1 PHE 220 HZ -0.17 0.01 -0.36 -0.04 7.32 6.77 1xa6A1 ARG 221 H 0.01 0.21 0.05 -0.55 8.46 8.18 1xa6A1 ARG 221 HA 0.04 0.11 0.71 -0.75 4.34 4.44 1xa6A1 ARG 221 HB2 0.05 0.01 0.21 -0.04 1.90 2.13 1xa6A1 ARG 221 HB3 0.04 -0.02 0.06 -0.04 1.80 1.84 1xa6A1 ARG 221 HG2 -0.01 0.00 -0.08 -0.04 1.67 1.55 1xa6A1 ARG 221 HG3 0.00 0.09 -0.09 -0.04 1.67 1.63 1xa6A1 ARG 221 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 1xa6A1 ARG 221 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1xa6A1 GLY 222 H 0.11 0.21 -0.16 -0.55 8.43 8.04 1xa6A1 GLY 222 HA2 0.17 -0.02 0.29 -0.51 4.01 3.94 1xa6A1 GLY 222 HA3 0.26 0.18 0.70 -0.51 4.01 4.64 1xa6A1 PRO 223 HA 0.29 0.06 0.42 -0.51 4.44 4.71 1xa6A1 PRO 223 HB2 0.37 -0.05 0.07 -0.04 2.28 2.64 1xa6A1 PRO 223 HB3 0.33 0.04 0.03 -0.04 2.02 2.39 1xa6A1 PRO 223 HG2 0.36 0.01 0.06 -0.04 2.03 2.41 1xa6A1 PRO 223 HG3 0.34 0.08 0.05 -0.04 2.03 2.46 1xa6A1 PRO 223 HD2 0.21 0.00 0.15 -0.04 3.68 4.00 1xa6A1 PRO 223 HD3 0.20 0.10 0.15 -0.04 3.65 4.06 1xa6A1 HIS 224 H -0.10 0.21 0.23 -0.55 8.41 8.20 1xa6A1 HIS 224 HA -0.13 0.18 0.86 -0.75 4.63 4.79 1xa6A1 HIS 224 HB2 -0.79 -0.03 -0.02 -0.04 3.26 2.38 1xa6A1 HIS 224 HB3 -0.80 0.01 -0.08 -0.04 3.20 2.28 1xa6A1 HIS 224 HD2 -0.35 0.01 -0.10 -0.04 6.97 6.48 1xa6A1 HIS 224 HE1 0.06 0.00 -0.31 -0.04 7.75 7.45 1xa6A1 TRP 225 H -0.07 0.28 0.08 -0.55 7.97 7.71 1xa6A1 TRP 225 HA -0.08 0.10 0.89 -0.75 4.62 4.78 1xa6A1 TRP 225 HB2 -0.88 0.07 -0.17 -0.04 3.23 2.20 1xa6A1 TRP 225 HB3 -0.02 0.03 -0.35 -0.04 3.23 2.86 1xa6A1 TRP 225 HD1 -0.56 0.04 -0.07 -0.04 7.22 6.59 1xa6A1 TRP 225 HE1 -0.19 0.03 -0.27 -0.04 10.20 9.72 1xa6A1 TRP 225 HE3 0.26 -0.01 -0.30 -0.04 7.59 7.50 1xa6A1 TRP 225 HZ2 -0.38 -0.06 -0.17 -0.04 7.44 6.80 1xa6A1 TRP 225 HZ3 0.15 0.14 0.12 -0.04 7.13 7.50 1xa6A1 TRP 225 HH2 -0.45 -0.05 -0.06 -0.04 7.19 6.59 1xa6A1 CYS 226 H -0.07 0.70 0.18 -0.55 8.50 8.76 1xa6A1 CYS 226 HA -0.12 0.19 0.56 -0.75 4.58 4.46 1xa6A1 CYS 226 HB2 -0.92 0.10 0.14 -0.04 2.97 2.26 1xa6A1 CYS 226 HB3 -0.28 -0.11 0.23 -0.04 2.97 2.77 1xa6A1 GLU 227 H 0.06 0.71 0.45 -0.55 8.60 9.27 1xa6A1 GLU 227 HA 0.43 0.14 0.39 -0.75 4.29 4.49 1xa6A1 GLU 227 HB2 0.11 -0.02 0.17 -0.04 2.09 2.30 1xa6A1 GLU 227 HB3 0.22 -0.00 0.20 -0.04 1.99 2.36 1xa6A1 GLU 227 HG2 0.22 -0.01 0.07 -0.04 2.34 2.58 1xa6A1 GLU 227 HG3 0.33 0.05 0.06 -0.04 2.34 2.74 1xa6A1 TYR 228 H 0.16 -0.15 -1.20 -0.55 8.29 6.54 1xa6A1 TYR 228 HA 0.08 0.23 0.99 -0.75 4.56 5.11 1xa6A1 TYR 228 HB2 -0.13 0.03 -0.10 -0.04 3.06 2.82 1xa6A1 TYR 228 HB3 -0.05 -0.24 0.15 -0.04 2.98 2.79 1xa6A1 TYR 228 HD2 -0.15 0.00 -0.04 -0.04 7.15 6.92 1xa6A1 TYR 228 HE2 0.09 0.09 -0.01 -0.04 6.85 6.98 1xa6A1 CYS 229 H 0.19 -0.02 0.14 -0.55 8.50 8.26 1xa6A1 CYS 229 HA 0.03 0.26 0.62 -0.75 4.58 4.73 1xa6A1 CYS 229 HB2 0.14 0.37 0.17 -0.04 2.97 3.62 1xa6A1 CYS 229 HB3 0.24 -0.12 0.07 -0.04 2.97 3.12 1xa6A1 ALA 230 H 0.18 0.00 -0.62 -0.55 8.40 7.42 1xa6A1 ALA 230 HA 0.63 0.21 0.22 -0.75 4.34 4.65 1xa6A1 ALA 230 HB3 0.05 0.05 -0.07 -0.04 1.41 1.40 1xa6A1 ASN 231 H 0.17 -0.13 -0.31 -0.55 8.53 7.71 1xa6A1 ASN 231 HA 0.55 0.30 1.07 -0.75 4.76 5.93 1xa6A1 ASN 231 HB2 0.26 0.25 -0.05 -0.04 2.88 3.30 1xa6A1 ASN 231 HB3 0.37 -0.06 -0.04 -0.04 2.79 3.03 1xa6A1 ASN 231 HD21 0.61 -0.11 0.03 -0.04 7.03 7.51 1xa6A1 ASN 231 HD22 0.27 0.16 0.02 -0.04 7.74 8.15 1xa6A1 PHE 232 H 0.59 0.07 0.13 -0.55 8.34 8.58 1xa6A1 PHE 232 HA -0.48 0.17 0.44 -0.75 4.62 4.00 1xa6A1 PHE 232 HB2 -0.05 0.09 0.11 -0.04 3.15 3.25 1xa6A1 PHE 232 HB3 0.14 -0.16 0.09 -0.04 3.06 3.09 1xa6A1 PHE 232 HD2 -0.95 -0.02 -0.22 -0.04 7.28 6.05 1xa6A1 PHE 232 HE2 -0.22 -0.08 -0.04 -0.04 7.38 6.99 1xa6A1 PHE 232 HZ -0.07 0.03 -0.05 -0.04 7.32 7.19 1xa6A1 MET 233 H -0.81 0.60 0.28 -0.55 8.47 7.99 1xa6A1 MET 233 HA -0.37 0.05 0.75 -0.75 4.52 4.19 1xa6A1 MET 233 HB2 -0.50 0.08 0.11 -0.04 2.15 1.80 1xa6A1 MET 233 HB3 -0.30 0.05 -0.11 -0.04 2.03 1.63 1xa6A1 MET 233 HG2 0.07 -0.08 -0.17 -0.04 2.63 2.42 1xa6A1 MET 233 HG3 -0.30 -0.01 -0.23 -0.04 2.56 1.98 1xa6A1 MET 233 HE3 -0.84 0.01 -0.47 -0.04 2.10 0.76 1xa6A1 TRP 234 H -0.40 0.17 0.04 -0.55 7.97 7.23 1xa6A1 TRP 234 HA -0.69 0.13 0.46 -0.75 4.62 3.77 1xa6A1 TRP 234 HB2 -0.05 -0.04 0.07 -0.04 3.23 3.17 1xa6A1 TRP 234 HB3 -0.10 -0.01 -0.01 -0.04 3.23 3.06 1xa6A1 TRP 234 HD1 -0.10 -0.06 -0.27 -0.04 7.22 6.74 1xa6A1 TRP 234 HE1 -0.11 -0.02 -0.03 -0.04 10.20 9.99 1xa6A1 TRP 234 HE3 -0.15 0.11 0.10 -0.04 7.59 7.61 1xa6A1 TRP 234 HZ2 -0.15 -0.01 0.03 -0.04 7.44 7.28 1xa6A1 TRP 234 HZ3 -0.26 0.01 0.08 -0.04 7.13 6.92 1xa6A1 TRP 234 HH2 -0.23 0.00 0.06 -0.04 7.19 6.98 1xa6A1 GLY 235 H 0.17 0.12 0.09 -0.55 8.43 8.27 1xa6A1 GLY 235 HA2 0.10 -0.01 0.41 -0.51 4.01 4.00 1xa6A1 GLY 235 HA3 -0.15 0.08 0.89 -0.51 4.01 4.32 1xa6A1 LEU 236 H -0.02 0.05 0.20 -0.55 8.37 8.05 1xa6A1 LEU 236 HA -0.01 0.23 0.58 -0.75 4.35 4.40 1xa6A1 LEU 236 HB2 -0.01 0.00 0.11 -0.04 1.64 1.69 1xa6A1 LEU 236 HB3 -0.04 -0.08 0.13 -0.04 1.64 1.61 1xa6A1 LEU 236 HG -0.00 0.08 0.07 -0.04 1.64 1.74 1xa6A1 LEU 236 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 1xa6A1 LEU 236 HD23 -0.03 0.01 -0.24 -0.04 0.89 0.59 1xa6A1 ILE 237 H -0.08 -0.42 0.06 -0.55 8.25 7.27 1xa6A1 ILE 237 HA -0.09 0.24 0.51 -0.75 4.18 4.08 1xa6A1 ILE 237 HB -0.06 -0.02 -0.35 -0.04 1.89 1.42 1xa6A1 ILE 237 HG12 -0.11 0.05 0.02 -0.04 1.49 1.40 1xa6A1 ILE 237 HG13 -0.10 0.06 0.06 -0.04 1.21 1.19 1xa6A1 ILE 237 HG23 -0.07 -0.01 -0.24 -0.04 0.93 0.56 1xa6A1 ILE 237 HD13 -0.08 0.01 -0.04 -0.04 0.88 0.73 1xa6A1 ALA 238 H -0.11 -0.37 0.06 -0.55 8.40 7.44 1xa6A1 ALA 238 HA -0.13 0.12 0.33 -0.75 4.34 3.91 1xa6A1 ALA 238 HB3 -0.17 -0.03 0.10 -0.04 1.41 1.27 1xa6A1 GLN 239 H -0.27 0.05 -0.04 -0.55 8.47 7.66 1xa6A1 GLN 239 HA -0.27 0.15 0.19 -0.75 4.36 3.68 1xa6A1 GLN 239 HB2 -0.20 0.30 0.49 -0.04 2.15 2.71 1xa6A1 GLN 239 HB3 0.29 -0.06 0.03 -0.04 2.02 2.24 1xa6A1 GLN 239 HG2 -0.15 0.19 -1.15 -0.04 2.40 1.24 1xa6A1 GLN 239 HG3 -0.17 -0.52 0.12 -0.04 2.39 1.77 1xa6A1 GLN 239 HE21 -0.01 0.10 -0.15 -0.04 6.97 6.87 1xa6A1 GLN 239 HE22 -0.02 0.04 -0.06 -0.04 7.69 7.61 1xa6A1 GLY 240 H -0.11 0.63 0.35 -0.55 8.43 8.75 1xa6A1 GLY 240 HA2 -0.16 -0.14 0.38 -0.51 4.01 3.58 1xa6A1 GLY 240 HA3 -0.01 0.06 0.41 -0.51 4.01 3.97 1xa6A1 VAL 241 H -0.07 0.61 0.17 -0.55 8.24 8.40 1xa6A1 VAL 241 HA -0.05 0.30 1.23 -0.75 4.13 4.85 1xa6A1 VAL 241 HB -0.00 -0.12 -0.20 -0.04 2.12 1.75 1xa6A1 VAL 241 HG13 -0.13 -0.04 -0.44 -0.04 0.97 0.32 1xa6A1 VAL 241 HG23 -0.50 -0.02 -0.16 -0.04 0.95 0.23 1xa6A1 ARG 242 H 0.08 0.66 0.12 -0.55 8.46 8.76 1xa6A1 ARG 242 HA 0.18 0.24 1.01 -0.75 4.34 5.02 1xa6A1 ARG 242 HB2 -0.01 -0.09 -0.07 -0.04 1.90 1.69 1xa6A1 ARG 242 HB3 0.05 -0.04 0.08 -0.04 1.80 1.86 1xa6A1 ARG 242 HG2 0.09 0.18 -0.31 -0.04 1.67 1.58 1xa6A1 ARG 242 HG3 0.09 0.30 -0.10 -0.04 1.67 1.92 1xa6A1 ARG 242 HD2 0.09 -0.08 -0.04 -0.04 3.22 3.15 1xa6A1 ARG 242 HD3 0.06 -0.00 -0.04 -0.04 3.22 3.19 1xa6A1 CYS 243 H 0.33 0.09 -0.16 -0.55 8.50 8.21 1xa6A1 CYS 243 HA 0.11 0.01 0.11 -0.75 4.58 4.06 1xa6A1 CYS 243 HB2 -0.22 0.06 -0.07 -0.04 2.97 2.70 1xa6A1 CYS 243 HB3 0.11 -0.03 -0.07 -0.04 2.97 2.95 1xa6A1 SER 244 H 0.02 0.40 0.17 -0.55 8.46 8.51 1xa6A1 SER 244 HA 0.04 0.26 0.67 -0.75 4.49 4.70 1xa6A1 SER 244 HB2 0.00 -0.06 0.14 -0.04 3.95 3.98 1xa6A1 SER 244 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 1xa6A1 ASP 245 H -0.02 -0.09 0.00 -0.55 8.40 7.74 1xa6A1 ASP 245 HA -0.01 0.27 0.75 -0.75 4.63 4.89 1xa6A1 ASP 245 HB2 -0.08 -0.14 0.18 -0.04 2.71 2.63 1xa6A1 ASP 245 HB3 -0.05 0.04 0.02 -0.04 2.70 2.67 1xa6A1 CYS 246 H -0.03 -0.01 -0.06 -0.55 8.50 7.86 1xa6A1 CYS 246 HA 0.01 0.18 0.41 -0.75 4.58 4.43 1xa6A1 CYS 246 HB2 0.04 -0.04 -0.15 -0.04 2.97 2.78 1xa6A1 CYS 246 HB3 -0.09 0.02 -0.07 -0.04 2.97 2.79 1xa6A1 GLY 247 H 0.05 0.10 -0.71 -0.55 8.43 7.32 1xa6A1 GLY 247 HA2 0.06 0.18 0.16 -0.51 4.01 3.91 1xa6A1 GLY 247 HA3 0.06 0.08 0.32 -0.51 4.01 3.96 1xa6A1 LEU 248 H 0.13 -0.14 -0.64 -0.55 8.37 7.17 1xa6A1 LEU 248 HA 0.12 0.11 0.26 -0.75 4.35 4.09 1xa6A1 LEU 248 HB2 0.17 0.02 -0.02 -0.04 1.64 1.77 1xa6A1 LEU 248 HB3 0.15 -0.14 -0.08 -0.04 1.64 1.53 1xa6A1 LEU 248 HG 0.08 -0.07 -0.14 -0.04 1.64 1.47 1xa6A1 LEU 248 HD13 0.12 0.03 0.05 -0.04 0.93 1.09 1xa6A1 LEU 248 HD23 -0.13 0.01 -0.07 -0.04 0.89 0.66 1xa6A1 ASN 249 H 0.09 0.16 0.12 -0.55 8.53 8.35 1xa6A1 ASN 249 HA 0.15 0.30 0.88 -0.75 4.76 5.34 1xa6A1 ASN 249 HB2 -0.05 -0.04 0.10 -0.04 2.88 2.85 1xa6A1 ASN 249 HB3 -0.06 -0.02 -0.07 -0.04 2.79 2.60 1xa6A1 ASN 249 HD21 0.08 0.25 -0.06 -0.04 7.03 7.27 1xa6A1 ASN 249 HD22 0.07 -0.27 -0.17 -0.04 7.74 7.34 1xa6A1 VAL 250 H 0.02 0.77 0.28 -0.55 8.24 8.76 1xa6A1 VAL 250 HA -0.10 0.01 0.75 -0.75 4.13 4.04 1xa6A1 VAL 250 HB -0.11 -0.21 0.11 -0.04 2.12 1.87 1xa6A1 VAL 250 HG13 -0.02 -0.05 -0.34 -0.04 0.97 0.53 1xa6A1 VAL 250 HG23 -0.29 0.09 -0.21 -0.04 0.95 0.50 1xa6A1 HIS 251 H -0.13 0.01 0.14 -0.55 8.41 7.89 1xa6A1 HIS 251 HA -0.21 0.21 0.52 -0.75 4.63 4.39 1xa6A1 HIS 251 HB2 -0.09 -0.09 0.12 -0.04 3.26 3.15 1xa6A1 HIS 251 HB3 -0.16 -0.07 0.09 -0.04 3.20 3.02 1xa6A1 HIS 251 HD2 -0.29 0.08 -0.05 -0.04 6.97 6.67 1xa6A1 HIS 251 HE1 0.14 0.03 -0.07 -0.04 7.75 7.80 1xa6A1 LYS 252 H -0.19 0.24 0.21 -0.55 8.42 8.13 1xa6A1 LYS 252 HA -0.21 0.12 0.36 -0.75 4.32 3.83 1xa6A1 LYS 252 HB2 -0.18 0.08 0.07 -0.04 1.87 1.81 1xa6A1 LYS 252 HB3 -0.17 -0.09 0.17 -0.04 1.79 1.65 1xa6A1 LYS 252 HG2 -0.12 0.01 -0.25 -0.04 1.46 1.06 1xa6A1 LYS 252 HG3 -0.14 0.03 -0.05 -0.04 1.46 1.26 1xa6A1 LYS 252 HD2 -0.12 0.04 -0.05 -0.04 1.69 1.53 1xa6A1 LYS 252 HD3 -0.11 -0.03 -0.03 -0.04 1.68 1.48 1xa6A1 LYS 252 HE2 -0.08 0.03 -0.05 -0.04 2.99 2.84 1xa6A1 LYS 252 HE3 -0.07 -0.02 -0.03 -0.04 2.99 2.82 1xa6A1 GLN 253 H -0.11 0.09 -0.02 -0.55 8.47 7.88 1xa6A1 GLN 253 HA -0.08 0.11 0.34 -0.75 4.36 3.98 1xa6A1 GLN 253 HB2 0.03 -0.14 0.14 -0.04 2.15 2.14 1xa6A1 GLN 253 HB3 0.03 0.09 0.05 -0.04 2.02 2.16 1xa6A1 GLN 253 HG2 0.01 0.12 0.07 -0.04 2.40 2.55 1xa6A1 GLN 253 HG3 -0.04 0.02 0.08 -0.04 2.39 2.40 1xa6A1 GLN 253 HE21 -0.37 0.02 0.09 -0.04 6.97 6.68 1xa6A1 GLN 253 HE22 -0.01 0.14 0.08 -0.04 7.69 7.86 1xa6A1 CYS 254 H 0.01 0.05 -0.12 -0.55 8.50 7.89 1xa6A1 CYS 254 HA -0.10 0.05 0.28 -0.75 4.58 4.05 1xa6A1 CYS 254 HB2 -0.15 0.04 -0.02 -0.04 2.97 2.79 1xa6A1 CYS 254 HB3 -0.42 0.04 0.01 -0.04 2.97 2.57 1xa6A1 SER 255 H -0.31 0.35 -0.81 -0.55 8.46 7.14 1xa6A1 SER 255 HA -0.56 -0.04 0.32 -0.75 4.49 3.46 1xa6A1 SER 255 HB2 -0.36 0.13 0.09 -0.04 3.95 3.76 1xa6A1 SER 255 HB3 -0.91 -0.09 0.02 -0.04 3.93 2.91 1xa6A1 LYS 256 H -0.21 0.92 -0.01 -0.55 8.42 8.56 1xa6A1 LYS 256 HA -0.11 0.04 0.46 -0.75 4.32 3.95 1xa6A1 LYS 256 HB2 -0.37 -0.06 0.05 -0.04 1.87 1.45 1xa6A1 LYS 256 HB3 -0.27 -0.04 0.01 -0.04 1.79 1.44 1xa6A1 LYS 256 HG2 -0.15 0.14 0.14 -0.04 1.46 1.55 1xa6A1 LYS 256 HG3 -0.14 -0.09 0.04 -0.04 1.46 1.23 1xa6A1 LYS 256 HD2 -0.10 -0.02 0.01 -0.04 1.69 1.55 1xa6A1 LYS 256 HD3 -0.08 0.03 -0.02 -0.04 1.68 1.56 1xa6A1 LYS 256 HE2 -0.08 0.00 -0.03 -0.04 2.99 2.84 1xa6A1 LYS 256 HE3 -0.07 -0.04 -0.01 -0.04 2.99 2.82 1xa6A1 HIS 257 H -0.20 0.08 -0.18 -0.55 8.41 7.57 1xa6A1 HIS 257 HA -0.03 0.09 0.50 -0.75 4.63 4.44 1xa6A1 HIS 257 HB2 -0.32 -0.02 0.07 -0.04 3.26 2.95 1xa6A1 HIS 257 HB3 0.05 0.00 0.07 -0.04 3.20 3.28 1xa6A1 HIS 257 HD2 -0.05 -0.10 -0.13 -0.04 6.97 6.64 1xa6A1 HIS 257 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.68 1xa6A1 VAL 258 H -0.24 0.36 -0.26 -0.55 8.24 7.55 1xa6A1 VAL 258 HA 0.10 0.02 0.54 -0.75 4.13 4.04 1xa6A1 VAL 258 HB -0.39 -0.15 -0.01 -0.04 2.12 1.53 1xa6A1 VAL 258 HG13 0.01 -0.01 0.11 -0.04 0.97 1.04 1xa6A1 VAL 258 HG23 -0.12 0.05 -0.14 -0.04 0.95 0.70 1xa6A1 PRO 259 HA 0.14 0.02 0.36 -0.51 4.44 4.45 1xa6A1 PRO 259 HB2 0.26 -0.01 -0.06 -0.04 2.28 2.43 1xa6A1 PRO 259 HB3 0.16 -0.05 0.10 -0.04 2.02 2.19 1xa6A1 PRO 259 HG2 0.25 -0.01 0.08 -0.04 2.03 2.31 1xa6A1 PRO 259 HG3 0.20 0.07 0.11 -0.04 2.03 2.37 1xa6A1 PRO 259 HD2 0.49 0.02 0.18 -0.04 3.68 4.33 1xa6A1 PRO 259 HD3 0.37 0.34 0.38 -0.04 3.65 4.70 1xa6A1 ASN 260 H 0.11 0.03 0.15 -0.55 8.53 8.27 1xa6A1 ASN 260 HA 0.18 0.07 0.49 -0.75 4.76 4.75 1xa6A1 ASN 260 HB2 0.06 -0.11 0.25 -0.04 2.88 3.04 1xa6A1 ASN 260 HB3 0.03 0.09 0.14 -0.04 2.79 3.01 1xa6A1 ASN 260 HD21 0.03 0.00 0.01 -0.04 7.03 7.02 1xa6A1 ASN 260 HD22 0.04 -0.02 0.06 -0.04 7.74 7.77 1xa6A1 ASP 261 H 0.09 -0.05 0.11 -0.55 8.40 8.01 1xa6A1 ASP 261 HA 0.09 -0.04 0.34 -0.75 4.63 4.28 1xa6A1 ASP 261 HB2 0.14 0.00 0.10 -0.04 2.71 2.92 1xa6A1 ASP 261 HB3 0.13 -0.01 0.02 -0.04 2.70 2.80 1xa6A1 CYS 262 H 0.20 0.01 0.12 -0.55 8.50 8.28 1xa6A1 CYS 262 HA 0.09 -0.10 0.40 -0.75 4.58 4.21 1xa6A1 CYS 262 HB2 -1.40 -0.04 -0.08 -0.04 2.97 1.41 1xa6A1 CYS 262 HB3 -0.39 0.39 -0.38 -0.04 2.97 2.55 1xa6A1 GLN 263 H 0.04 0.14 -0.00 -0.55 8.47 8.10 1xa6A1 GLN 263 HA 0.01 0.29 0.83 -0.75 4.36 4.74 1xa6A1 GLN 263 HB2 0.05 -0.01 0.19 -0.04 2.15 2.34 1xa6A1 GLN 263 HB3 0.03 -0.02 0.07 -0.04 2.02 2.05 1xa6A1 GLN 263 HG2 0.05 0.18 -0.30 -0.04 2.40 2.29 1xa6A1 GLN 263 HG3 0.07 -0.10 -0.33 -0.04 2.39 1.98 1xa6A1 GLN 263 HE21 0.03 0.05 0.19 -0.04 6.97 7.20 1xa6A1 GLN 263 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.68 1xa6A1 PRO 264 HA -0.01 0.10 0.01 -0.51 4.44 4.02 1xa6A1 PRO 264 HB2 -0.01 0.08 -0.04 -0.04 2.28 2.26 1xa6A1 PRO 264 HB3 -0.04 -0.09 -0.06 -0.04 2.02 1.79 1xa6A1 PRO 264 HG2 -0.00 0.03 -0.04 -0.04 2.03 1.97 1xa6A1 PRO 264 HG3 -0.02 0.08 -0.01 -0.04 2.03 2.03 1xa6A1 PRO 264 HD2 -0.01 0.28 0.08 -0.04 3.68 4.00 1xa6A1 PRO 264 HD3 -0.07 0.12 -0.17 -0.04 3.65 3.48 1xa6A1 ASP 265 H 0.01 0.11 -0.63 -0.55 8.40 7.34 1xa6A1 ASP 265 HA 0.01 0.21 0.87 -0.75 4.63 4.96 1xa6A1 ASP 265 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 1xa6A1 ASP 265 HB3 0.01 0.00 -0.02 -0.04 2.70 2.65 1xa6A1 LEU 266 H 0.02 0.85 0.20 -0.55 8.37 8.89 1xa6A1 LEU 266 HA 0.03 0.07 0.47 -0.75 4.35 4.16 1xa6A1 LEU 266 HB2 0.05 -0.06 0.18 -0.04 1.64 1.77 1xa6A1 LEU 266 HB3 0.05 0.08 0.15 -0.04 1.64 1.88 1xa6A1 LEU 266 HG 0.03 -0.02 0.17 -0.04 1.64 1.77 1xa6A1 LEU 266 HD13 0.12 -0.01 0.04 -0.04 0.93 1.04 1xa6A1 LEU 266 HD23 0.13 -0.01 -0.01 -0.04 0.89 0.96 1xa6A1 LYS 267 H 0.02 0.05 -1.02 -0.55 8.42 6.91 1xa6A1 LYS 267 HA 0.02 0.19 0.62 -0.75 4.32 4.40 1xa6A1 LYS 267 HB2 0.03 -0.03 -0.29 -0.04 1.87 1.53 1xa6A1 LYS 267 HB3 0.02 0.10 -0.05 -0.04 1.79 1.82 1xa6A1 LYS 267 HG2 0.02 -0.04 -0.25 -0.04 1.46 1.15 1xa6A1 LYS 267 HG3 0.03 -0.05 -0.16 -0.04 1.46 1.25 1xa6A1 LYS 267 HD2 0.02 0.06 -0.22 -0.04 1.69 1.51 1xa6A1 LYS 267 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1xa6A1 LYS 267 HE2 0.02 -0.06 -0.06 -0.04 2.99 2.85 1xa6A1 LYS 267 HE3 0.04 -0.03 -0.06 -0.04 2.99 2.90 1xa6A1 ARG 268 H 0.01 0.24 -0.10 -0.55 8.46 8.05 1xa6A1 ARG 268 HA 0.01 0.05 0.27 -0.75 4.34 3.93 1xa6A1 ARG 268 HB2 0.01 0.14 0.11 -0.04 1.90 2.13 1xa6A1 ARG 268 HB3 0.01 -0.02 0.11 -0.04 1.80 1.86 1xa6A1 ARG 268 HG2 0.01 -0.00 0.07 -0.04 1.67 1.71 1xa6A1 ARG 268 HG3 0.01 -0.00 0.11 -0.04 1.67 1.75 1xa6A1 ARG 268 HD2 0.01 0.01 0.07 -0.04 3.22 3.27 1xa6A1 ARG 268 HD3 0.01 -0.01 0.05 -0.04 3.22 3.23 1xa6A1 ILE 269 H -0.01 -0.04 -1.50 -0.55 8.25 6.15 1xa6A1 ILE 269 HA -0.01 0.05 0.39 -0.75 4.18 3.86 1xa6A1 ILE 269 HB -0.07 0.18 -0.10 -0.04 1.89 1.85 1xa6A1 ILE 269 HG12 -0.05 0.07 -0.13 -0.04 1.49 1.33 1xa6A1 ILE 269 HG13 -0.02 -0.07 -0.16 -0.04 1.21 0.91 1xa6A1 ILE 269 HG23 -0.18 -0.06 -0.33 -0.04 0.93 0.31 1xa6A1 ILE 269 HD13 -0.23 -0.00 -0.04 -0.04 0.88 0.57 1xa6A1 LYS 270 H -0.01 0.13 -0.03 -0.55 8.42 7.95 1xa6A1 LYS 270 HA 0.03 0.00 0.33 -0.75 4.32 3.93 1xa6A1 LYS 270 HB2 0.06 0.34 0.46 -0.04 1.87 2.68 1xa6A1 LYS 270 HB3 0.07 -0.04 0.08 -0.04 1.79 1.86 1xa6A1 LYS 270 HG2 0.03 -0.02 -0.08 -0.04 1.46 1.36 1xa6A1 LYS 270 HG3 0.03 0.03 -0.52 -0.04 1.46 0.96 1xa6A1 LYS 270 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 1xa6A1 LYS 270 HD3 0.02 -0.04 -0.08 -0.04 1.68 1.55 1xa6A1 LYS 270 HE2 0.03 0.12 -0.06 -0.04 2.99 3.04 1xa6A1 LYS 270 HE3 0.06 0.01 0.04 -0.04 2.99 3.06 1xa6A1 LYS 271 H 0.01 0.09 0.04 -0.55 8.42 8.00 1xa6A1 LYS 271 HA 0.05 -0.02 0.40 -0.75 4.32 4.00 1xa6A1 LYS 271 HB2 0.05 0.02 -0.03 -0.04 1.87 1.87 1xa6A1 LYS 271 HB3 0.08 0.11 -0.02 -0.04 1.79 1.92 1xa6A1 LYS 271 HG2 -0.20 0.01 -0.06 -0.04 1.46 1.16 1xa6A1 LYS 271 HG3 -0.05 -0.09 0.03 -0.04 1.46 1.31 1xa6A1 LYS 271 HD2 0.05 0.00 -0.04 -0.04 1.69 1.67 1xa6A1 LYS 271 HD3 0.09 0.05 -0.05 -0.04 1.68 1.73 1xa6A1 LYS 271 HE2 -0.18 -0.02 -0.06 -0.04 2.99 2.69 1xa6A1 LYS 271 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1xa6A1 VAL 272 H 0.17 -0.03 0.16 -0.55 8.24 8.00 1xa6A1 VAL 272 HA 0.11 0.19 0.73 -0.75 4.13 4.41 1xa6A1 VAL 272 HB 0.02 -0.06 0.01 -0.04 2.12 2.05 1xa6A1 VAL 272 HG13 0.13 0.04 -0.05 -0.04 0.97 1.05 1xa6A1 VAL 272 HG23 0.23 -0.03 -0.23 -0.04 0.95 0.88 1xa6A1 TYR 273 H 0.32 -0.04 0.08 -0.55 8.29 8.10 1xa6A1 TYR 273 HA -0.02 0.08 0.51 -0.75 4.56 4.38 1xa6A1 TYR 273 HB2 0.13 -0.05 0.11 -0.04 3.06 3.21 1xa6A1 TYR 273 HB3 0.07 0.09 -0.08 -0.04 2.98 3.02 1xa6A1 TYR 273 HD2 0.06 0.03 -0.07 -0.04 7.15 7.13 1xa6A1 TYR 273 HE2 -0.09 0.01 -0.07 -0.04 6.85 6.66 1xa6A1 CYS 274 H -0.20 0.17 0.04 -0.55 8.50 7.96 1xa6A1 CYS 274 HA 0.02 0.33 0.19 -0.75 4.58 4.37 1xa6A1 CYS 274 HB2 0.22 0.62 0.62 -0.04 2.97 4.39 1xa6A1 CYS 274 HB3 0.22 -0.08 0.06 -0.04 2.97 3.13 1xa6A1 CYS 275 H -0.07 0.23 -0.24 -0.55 8.50 7.86 1xa6A1 CYS 275 HA -0.24 0.19 0.98 -0.75 4.58 4.76 1xa6A1 CYS 275 HB2 -0.16 -0.03 0.01 -0.04 2.97 2.75 1xa6A1 CYS 275 HB3 -0.12 0.03 -0.10 -0.04 2.97 2.74 1xa6A1 ASP 276 H -0.06 0.21 0.12 -0.55 8.40 8.12 1xa6A1 ASP 276 HA -0.02 -0.00 0.37 -0.75 4.63 4.23 1xa6A1 ASP 276 HB2 0.17 0.15 0.14 -0.04 2.71 3.13 1xa6A1 ASP 276 HB3 0.08 -0.01 0.06 -0.04 2.70 2.79 1xa6A1 LEU 277 H 0.11 0.16 0.17 -0.55 8.37 8.27 1xa6A1 LEU 277 HA 0.08 0.18 0.41 -0.75 4.35 4.27 1xa6A1 LEU 277 HB2 0.23 0.15 0.13 -0.04 1.64 2.11 1xa6A1 LEU 277 HB3 0.29 -0.15 0.13 -0.04 1.64 1.86 1xa6A1 LEU 277 HG 0.13 -0.06 -0.23 -0.04 1.64 1.44 1xa6A1 LEU 277 HD13 0.14 0.02 0.03 -0.04 0.93 1.08 1xa6A1 LEU 277 HD23 0.43 0.02 -0.12 -0.04 0.89 1.18 1xa6A1 THR 278 H 0.02 0.12 0.00 -0.55 8.28 7.88 1xa6A1 THR 278 HA -0.01 0.04 0.31 -0.75 4.39 3.98 1xa6A1 THR 278 HB 0.02 0.09 -0.08 -0.04 4.32 4.30 1xa6A1 THR 278 HG23 -0.06 -0.00 0.05 -0.04 1.22 1.16 1xa6A1 THR 279 H 0.06 0.04 -0.42 -0.55 8.28 7.41 1xa6A1 THR 279 HA 0.07 0.05 0.38 -0.75 4.39 4.14 1xa6A1 THR 279 HB 0.06 0.10 -0.03 -0.04 4.32 4.41 1xa6A1 THR 279 HG23 0.12 0.04 -0.15 -0.04 1.22 1.19 1xa6A1 LEU 280 H 0.06 0.58 -0.15 -0.55 8.37 8.31 1xa6A1 LEU 280 HA 0.16 0.04 0.31 -0.75 4.35 4.10 1xa6A1 LEU 280 HB2 0.07 0.17 0.08 -0.04 1.64 1.92 1xa6A1 LEU 280 HB3 0.07 0.04 0.14 -0.04 1.64 1.85 1xa6A1 LEU 280 HG 0.05 0.02 0.01 -0.04 1.64 1.69 1xa6A1 LEU 280 HD13 -0.03 -0.05 -0.28 -0.04 0.93 0.53 1xa6A1 LEU 280 HD23 0.18 0.00 0.03 -0.04 0.89 1.06 1xa6A1 VAL 281 H 0.06 0.58 -0.18 -0.55 8.24 8.16 1xa6A1 VAL 281 HA 0.05 0.01 0.17 -0.75 4.13 3.61 1xa6A1 VAL 281 HB 0.03 0.07 0.04 -0.04 2.12 2.22 1xa6A1 VAL 281 HG13 0.01 -0.01 -0.29 -0.04 0.97 0.65 1xa6A1 VAL 281 HG23 0.01 0.05 -0.36 -0.04 0.95 0.61 1xa6A1 LYS 282 H 0.04 0.67 -0.05 -0.55 8.42 8.53 1xa6A1 LYS 282 HA 0.03 -0.08 0.36 -0.75 4.32 3.86 1xa6A1 LYS 282 HB2 0.04 0.14 0.19 -0.04 1.87 2.20 1xa6A1 LYS 282 HB3 0.03 0.01 -0.02 -0.04 1.79 1.77 1xa6A1 LYS 282 HG2 0.02 -0.05 0.06 -0.04 1.46 1.45 1xa6A1 LYS 282 HG3 0.02 -0.01 0.07 -0.04 1.46 1.50 1xa6A1 LYS 282 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.61 1xa6A1 LYS 282 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 1xa6A1 LYS 282 HE2 0.01 -0.00 0.00 -0.04 2.99 2.97 1xa6A1 LYS 282 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.91 1xa6A1 ALA 283 H 0.05 0.63 -0.22 -0.55 8.40 8.32 1xa6A1 ALA 283 HA -0.02 0.01 0.44 -0.75 4.34 4.02 1xa6A1 ALA 283 HB3 -0.03 0.00 0.07 -0.04 1.41 1.41 1xa6A1 HIS 284 H 0.13 0.51 -0.15 -0.55 8.41 8.35 1xa6A1 HIS 284 HA 0.01 0.10 0.67 -0.75 4.63 4.67 1xa6A1 HIS 284 HB2 0.00 0.07 0.04 -0.04 3.26 3.34 1xa6A1 HIS 284 HB3 0.00 -0.06 0.05 -0.04 3.20 3.14 1xa6A1 HIS 284 HD2 0.02 -0.01 0.03 -0.04 6.97 6.97 1xa6A1 HIS 284 HE1 0.04 0.03 -0.07 -0.04 7.75 7.71 1xa6A1 ASN 285 H 0.05 0.28 -0.43 -0.55 8.53 7.89 1xa6A1 ASN 285 HA 0.03 -0.03 0.32 -0.75 4.76 4.32 1xa6A1 ASN 285 HB2 0.02 0.02 -0.20 -0.04 2.88 2.68 1xa6A1 ASN 285 HB3 0.03 0.23 0.27 -0.04 2.79 3.28 1xa6A1 ASN 285 HD21 0.01 -0.07 0.02 -0.04 7.03 6.95 1xa6A1 ASN 285 HD22 0.02 0.02 0.05 -0.04 7.74 7.78 1xa6A1 THR 286 H 0.03 0.08 -0.05 -0.55 8.28 7.79 1xa6A1 THR 286 HA 0.00 0.12 0.39 -0.75 4.39 4.15 1xa6A1 THR 286 HB -0.05 -0.04 0.18 -0.04 4.32 4.38 1xa6A1 THR 286 HG23 0.00 0.12 -0.02 -0.04 1.22 1.28 1xa6A1 GLN 287 H 0.00 0.06 -0.03 -0.55 8.47 7.96 1xa6A1 GLN 287 HA 0.00 -0.05 0.34 -0.75 4.36 3.90 1xa6A1 GLN 287 HB2 -0.01 -0.06 -0.48 -0.04 2.15 1.56 1xa6A1 GLN 287 HB3 -0.03 0.14 -0.04 -0.04 2.02 2.05 1xa6A1 GLN 287 HG2 0.01 0.03 -0.10 -0.04 2.40 2.30 1xa6A1 GLN 287 HG3 0.02 -0.01 -0.07 -0.04 2.39 2.29 1xa6A1 GLN 287 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.90 1xa6A1 GLN 287 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.61 1xa6A1 ARG 288 H -0.08 1.23 0.31 -0.55 8.46 9.37 1xa6A1 ARG 288 HA -0.07 0.17 0.78 -0.75 4.34 4.46 1xa6A1 ARG 288 HB2 -0.27 -0.01 -0.05 -0.04 1.90 1.54 1xa6A1 ARG 288 HB3 -0.25 0.01 -0.10 -0.04 1.80 1.42 1xa6A1 ARG 288 HG2 -0.09 0.07 -0.38 -0.04 1.67 1.23 1xa6A1 ARG 288 HG3 -0.12 -0.06 -0.24 -0.04 1.67 1.21 1xa6A1 ARG 288 HD2 -0.45 0.04 -0.09 -0.04 3.22 2.68 1xa6A1 ARG 288 HD3 -0.18 -0.02 -0.10 -0.04 3.22 2.89 1xa6A1 PRO 289 HA -0.16 0.04 0.28 -0.51 4.44 4.08 1xa6A1 PRO 289 HB2 -0.60 -0.16 0.11 -0.04 2.28 1.59 1xa6A1 PRO 289 HB3 -0.29 0.08 0.05 -0.04 2.02 1.82 1xa6A1 PRO 289 HG2 -0.03 0.08 0.05 -0.04 2.03 2.09 1xa6A1 PRO 289 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 1xa6A1 PRO 289 HD2 -0.13 0.11 0.11 -0.04 3.68 3.73 1xa6A1 PRO 289 HD3 -0.03 0.22 0.16 -0.04 3.65 3.95 1xa6A1 MET 290 H -0.21 0.20 0.13 -0.55 8.47 8.04 1xa6A1 MET 290 HA -0.16 0.10 0.34 -0.75 4.52 4.05 1xa6A1 MET 290 HB2 -0.07 0.03 0.09 -0.04 2.15 2.16 1xa6A1 MET 290 HB3 -0.12 0.10 0.13 -0.04 2.03 2.11 1xa6A1 MET 290 HG2 -0.31 0.08 -0.00 -0.04 2.63 2.36 1xa6A1 MET 290 HG3 -0.30 -0.10 0.08 -0.04 2.56 2.20 1xa6A1 MET 290 HE3 0.11 0.13 -0.12 -0.04 2.10 2.18 1xa6A1 VAL 291 H -0.47 0.03 -0.54 -0.55 8.24 6.71 1xa6A1 VAL 291 HA -0.56 0.13 0.52 -0.75 4.13 3.46 1xa6A1 VAL 291 HB -1.22 -0.08 0.08 -0.04 2.12 0.86 1xa6A1 VAL 291 HG13 -1.21 0.01 -0.15 -0.04 0.97 -0.42 1xa6A1 VAL 291 HG23 -0.69 0.02 -0.05 -0.04 0.95 0.19 1xa6A1 VAL 292 H -0.86 0.09 -0.03 -0.55 8.24 6.89 1xa6A1 VAL 292 HA -0.31 -0.03 0.25 -0.75 4.13 3.29 1xa6A1 VAL 292 HB -0.34 0.18 0.01 -0.04 2.12 1.93 1xa6A1 VAL 292 HG13 0.08 0.01 -0.10 -0.04 0.97 0.91 1xa6A1 VAL 292 HG23 -0.79 -0.01 0.05 -0.04 0.95 0.16 1xa6A1 ASP 293 H -0.24 0.19 -1.00 -0.55 8.40 6.80 1xa6A1 ASP 293 HA -0.10 0.03 0.45 -0.75 4.63 4.26 1xa6A1 ASP 293 HB2 -0.20 0.06 -0.06 -0.04 2.71 2.47 1xa6A1 ASP 293 HB3 -0.09 0.02 0.06 -0.04 2.70 2.65 1xa6A1 ILE 294 H -0.03 0.50 0.15 -0.55 8.25 8.32 1xa6A1 ILE 294 HA 0.04 -0.03 0.34 -0.75 4.18 3.78 1xa6A1 ILE 294 HB 0.31 -0.04 0.18 -0.04 1.89 2.30 1xa6A1 ILE 294 HG12 0.06 0.40 0.34 -0.04 1.49 2.24 1xa6A1 ILE 294 HG13 0.22 -0.01 0.11 -0.04 1.21 1.49 1xa6A1 ILE 294 HG23 0.08 -0.04 -0.09 -0.04 0.93 0.84 1xa6A1 ILE 294 HD13 0.03 -0.03 0.08 -0.04 0.88 0.93 1xa6A1 CYS 295 H 0.05 0.53 -0.18 -0.55 8.50 8.35 1xa6A1 CYS 295 HA 0.15 -0.03 0.28 -0.75 4.58 4.23 1xa6A1 CYS 295 HB2 -0.03 0.10 -0.15 -0.04 2.97 2.85 1xa6A1 CYS 295 HB3 0.11 0.02 -0.12 -0.04 2.97 2.93 1xa6A1 ILE 296 H 0.08 0.35 -0.19 -0.55 8.25 7.94 1xa6A1 ILE 296 HA 0.14 -0.04 0.32 -0.75 4.18 3.85 1xa6A1 ILE 296 HB 0.12 0.18 0.16 -0.04 1.89 2.31 1xa6A1 ILE 296 HG12 0.18 -0.04 0.03 -0.04 1.49 1.63 1xa6A1 ILE 296 HG13 0.15 0.16 0.14 -0.04 1.21 1.62 1xa6A1 ILE 296 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.78 1xa6A1 ILE 296 HD13 0.25 -0.04 -0.05 -0.04 0.88 1.00 1xa6A1 ARG 297 H 0.04 0.61 -0.18 -0.55 8.46 8.38 1xa6A1 ARG 297 HA 0.00 -0.06 0.34 -0.75 4.34 3.87 1xa6A1 ARG 297 HB2 0.02 -0.02 0.08 -0.04 1.90 1.93 1xa6A1 ARG 297 HB3 0.04 0.32 0.24 -0.04 1.80 2.35 1xa6A1 ARG 297 HG2 0.03 -0.04 -0.15 -0.04 1.67 1.47 1xa6A1 ARG 297 HG3 0.02 -0.06 -0.03 -0.04 1.67 1.56 1xa6A1 ARG 297 HD2 0.02 0.01 -0.00 -0.04 3.22 3.21 1xa6A1 ARG 297 HD3 0.02 -0.05 -0.03 -0.04 3.22 3.12 1xa6A1 GLU 298 H 0.05 0.54 -0.07 -0.55 8.60 8.57 1xa6A1 GLU 298 HA 0.03 -0.09 0.39 -0.75 4.29 3.87 1xa6A1 GLU 298 HB2 0.06 0.18 0.17 -0.04 2.09 2.46 1xa6A1 GLU 298 HB3 0.05 -0.07 -0.06 -0.04 1.99 1.87 1xa6A1 GLU 298 HG2 0.03 -0.01 -0.03 -0.04 2.34 2.29 1xa6A1 GLU 298 HG3 0.03 0.12 -0.08 -0.04 2.34 2.37 1xa6A1 ILE 299 H 0.07 0.52 0.01 -0.55 8.25 8.30 1xa6A1 ILE 299 HA 0.03 -0.14 0.22 -0.75 4.18 3.54 1xa6A1 ILE 299 HB 0.12 0.09 0.05 -0.04 1.89 2.10 1xa6A1 ILE 299 HG12 0.03 -0.08 -0.02 -0.04 1.49 1.38 1xa6A1 ILE 299 HG13 0.10 -0.01 -0.06 -0.04 1.21 1.20 1xa6A1 ILE 299 HG23 0.02 0.01 -0.24 -0.04 0.93 0.68 1xa6A1 ILE 299 HD13 0.24 -0.02 -0.15 -0.04 0.88 0.91 1xa6A1 GLU 300 H 0.05 0.73 -0.40 -0.55 8.60 8.43 1xa6A1 GLU 300 HA 0.04 -0.00 0.43 -0.75 4.29 4.01 1xa6A1 GLU 300 HB2 0.04 0.14 0.10 -0.04 2.09 2.33 1xa6A1 GLU 300 HB3 0.06 -0.10 -0.01 -0.04 1.99 1.90 1xa6A1 GLU 300 HG2 0.10 -0.04 -0.07 -0.04 2.34 2.29 1xa6A1 GLU 300 HG3 0.08 0.18 -0.08 -0.04 2.34 2.47 1xa6A1 ALA 301 H 0.03 0.56 0.15 -0.55 8.40 8.60 1xa6A1 ALA 301 HA 0.02 -0.08 0.43 -0.75 4.34 3.97 1xa6A1 ALA 301 HB3 0.02 -0.05 0.14 -0.04 1.41 1.48 1xa6A1 ARG 302 H 0.02 0.60 -0.10 -0.55 8.46 8.43 1xa6A1 ARG 302 HA 0.01 0.07 0.60 -0.75 4.34 4.27 1xa6A1 ARG 302 HB2 0.02 0.11 0.05 -0.04 1.90 2.04 1xa6A1 ARG 302 HB3 0.01 -0.27 0.24 -0.04 1.80 1.75 1xa6A1 ARG 302 HG2 0.02 -0.05 0.04 -0.04 1.67 1.64 1xa6A1 ARG 302 HG3 0.02 -0.02 -0.05 -0.04 1.67 1.58 1xa6A1 ARG 302 HD2 0.03 -0.13 0.00 -0.04 3.22 3.08 1xa6A1 ARG 302 HD3 0.03 0.08 -0.07 -0.04 3.22 3.22 1xa6A1 GLY 303 H 0.01 0.02 0.12 -0.55 8.43 8.03 1xa6A1 GLY 303 HA2 0.00 -0.07 0.30 -0.51 4.01 3.73 1xa6A1 GLY 303 HA3 -0.01 -0.07 0.44 -0.51 4.01 3.85 1xa6A1 LEU 304 H 0.00 0.31 0.41 -0.55 8.37 8.55 1xa6A1 LEU 304 HA -0.01 0.12 0.70 -0.75 4.35 4.40 1xa6A1 LEU 304 HB2 0.01 0.27 0.25 -0.04 1.64 2.12 1xa6A1 LEU 304 HB3 0.01 -0.08 0.03 -0.04 1.64 1.56 1xa6A1 LEU 304 HG 0.02 0.08 -0.03 -0.04 1.64 1.67 1xa6A1 LEU 304 HD13 0.03 0.06 0.05 -0.04 0.93 1.03 1xa6A1 LEU 304 HD23 0.02 -0.03 -0.08 -0.04 0.89 0.76 1xa6A1 LYS 305 H 0.00 -0.02 0.01 -0.55 8.42 7.86 1xa6A1 LYS 305 HA 0.01 0.23 0.72 -0.75 4.32 4.52 1xa6A1 LYS 305 HB2 0.01 0.00 0.14 -0.04 1.87 1.99 1xa6A1 LYS 305 HB3 0.01 0.04 0.01 -0.04 1.79 1.80 1xa6A1 LYS 305 HG2 0.01 -0.04 0.05 -0.04 1.46 1.43 1xa6A1 LYS 305 HG3 0.01 -0.03 -0.10 -0.04 1.46 1.31 1xa6A1 LYS 305 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1xa6A1 LYS 305 HD3 0.00 0.03 0.01 -0.04 1.68 1.69 1xa6A1 LYS 305 HE2 0.01 0.05 0.00 -0.04 2.99 3.01 1xa6A1 LYS 305 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1xa6A1 SER 306 H -0.00 0.12 -0.55 -0.55 8.46 7.48 1xa6A1 SER 306 HA 0.01 0.03 0.49 -0.75 4.49 4.28 1xa6A1 SER 306 HB2 -0.01 -0.11 0.11 -0.04 3.95 3.90 1xa6A1 SER 306 HB3 -0.03 0.09 -0.05 -0.04 3.93 3.90 1xa6A1 GLU 307 H 0.02 0.03 0.17 -0.55 8.60 8.27 1xa6A1 GLU 307 HA 0.13 0.13 0.77 -0.75 4.29 4.56 1xa6A1 GLU 307 HB2 -0.05 -0.06 0.04 -0.04 2.09 1.98 1xa6A1 GLU 307 HB3 -0.06 -0.00 0.02 -0.04 1.99 1.91 1xa6A1 GLU 307 HG2 0.11 0.30 0.06 -0.04 2.34 2.78 1xa6A1 GLU 307 HG3 0.02 -0.10 0.14 -0.04 2.34 2.36 1xa6A1 GLY 308 H 0.10 0.67 0.30 -0.55 8.43 8.95 1xa6A1 GLY 308 HA2 0.04 0.11 0.33 -0.51 4.01 3.98 1xa6A1 GLY 308 HA3 -0.02 -0.05 0.36 -0.51 4.01 3.80 1xa6A1 LEU 309 H 0.00 0.21 -0.24 -0.55 8.37 7.80 1xa6A1 LEU 309 HA -0.12 -0.03 0.25 -0.75 4.35 3.70 1xa6A1 LEU 309 HB2 -0.06 0.01 0.05 -0.04 1.64 1.60 1xa6A1 LEU 309 HB3 -0.32 0.01 -0.13 -0.04 1.64 1.16 1xa6A1 LEU 309 HG -0.10 0.08 -0.07 -0.04 1.64 1.51 1xa6A1 LEU 309 HD13 -0.33 0.04 -0.01 -0.04 0.93 0.58 1xa6A1 LEU 309 HD23 -0.23 -0.02 -0.04 -0.04 0.89 0.56 1xa6A1 TYR 310 H -0.10 0.09 0.13 -0.55 8.29 7.86 1xa6A1 TYR 310 HA 0.01 0.03 0.29 -0.75 4.56 4.14 1xa6A1 TYR 310 HB2 0.11 0.23 0.07 -0.04 3.06 3.43 1xa6A1 TYR 310 HB3 -0.06 0.01 0.11 -0.04 2.98 3.00 1xa6A1 TYR 310 HD2 0.17 0.04 -0.06 -0.04 7.15 7.26 1xa6A1 TYR 310 HE2 0.14 -0.03 -0.00 -0.04 6.85 6.92 1xa6A1 ARG 311 H 0.05 0.49 -0.46 -0.55 8.46 7.99 1xa6A1 ARG 311 HA 0.01 0.14 0.83 -0.75 4.34 4.57 1xa6A1 ARG 311 HB2 0.05 -0.00 -0.07 -0.04 1.90 1.83 1xa6A1 ARG 311 HB3 0.01 -0.03 0.08 -0.04 1.80 1.82 1xa6A1 ARG 311 HG2 0.00 0.01 0.05 -0.04 1.67 1.69 1xa6A1 ARG 311 HG3 0.02 -0.02 0.00 -0.04 1.67 1.63 1xa6A1 ARG 311 HD2 -0.01 -0.01 -0.10 -0.04 3.22 3.05 1xa6A1 ARG 311 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1xa6A1 VAL 312 H 0.01 0.44 0.18 -0.55 8.24 8.31 1xa6A1 VAL 312 HA 0.00 0.01 0.45 -0.75 4.13 3.84 1xa6A1 VAL 312 HB -0.00 -0.02 0.03 -0.04 2.12 2.10 1xa6A1 VAL 312 HG13 0.01 -0.03 -0.20 -0.04 0.97 0.71 1xa6A1 VAL 312 HG23 -0.02 0.00 0.03 -0.04 0.95 0.92 1xa6A1 SER 313 H 0.02 0.09 0.17 -0.55 8.46 8.19 1xa6A1 SER 313 HA 0.04 0.21 0.77 -0.75 4.49 4.76 1xa6A1 SER 313 HB2 0.04 0.03 0.06 -0.04 3.95 4.04 1xa6A1 SER 313 HB3 0.02 0.10 0.02 -0.04 3.93 4.04 1xa6A1 GLY 314 H 0.08 0.20 0.03 -0.55 8.43 8.20 1xa6A1 GLY 314 HA2 0.09 0.16 0.67 -0.51 4.01 4.42 1xa6A1 GLY 314 HA3 0.11 0.00 -0.05 -0.51 4.01 3.57 1xa6A1 PHE 315 H 0.27 0.13 0.04 -0.55 8.34 8.23 1xa6A1 PHE 315 HA 0.06 0.10 0.38 -0.75 4.62 4.40 1xa6A1 PHE 315 HB2 0.16 0.07 0.11 -0.04 3.15 3.46 1xa6A1 PHE 315 HB3 0.30 -0.05 0.14 -0.04 3.06 3.41 1xa6A1 PHE 315 HD2 0.19 0.04 -0.02 -0.04 7.28 7.45 1xa6A1 PHE 315 HE2 -0.11 0.07 -0.05 -0.04 7.38 7.25 1xa6A1 PHE 315 HZ -0.05 0.07 -0.03 -0.04 7.32 7.26 1xa6A1 THR 316 H 0.14 0.26 0.27 -0.55 8.28 8.40 1xa6A1 THR 316 HA -0.02 0.10 0.37 -0.75 4.39 4.08 1xa6A1 THR 316 HB -0.00 0.08 0.20 -0.04 4.32 4.56 1xa6A1 THR 316 HG23 -0.17 -0.01 0.01 -0.04 1.22 1.01 1xa6A1 GLU 317 H -0.80 0.14 -0.14 -0.55 8.60 7.26 1xa6A1 GLU 317 HA -0.35 0.07 0.29 -0.75 4.29 3.54 1xa6A1 GLU 317 HB2 -0.59 0.02 0.08 -0.04 2.09 1.56 1xa6A1 GLU 317 HB3 -1.81 -0.00 -0.03 -0.04 1.99 0.10 1xa6A1 GLU 317 HG2 -0.39 0.01 0.12 -0.04 2.34 2.04 1xa6A1 GLU 317 HG3 -0.27 0.03 0.06 -0.04 2.34 2.11 1xa6A1 HIS 318 H -0.23 0.79 -0.77 -0.55 8.41 7.65 1xa6A1 HIS 318 HA 0.02 0.18 0.86 -0.75 4.63 4.93 1xa6A1 HIS 318 HB2 0.28 -0.04 0.09 -0.04 3.26 3.55 1xa6A1 HIS 318 HB3 0.21 -0.03 -0.03 -0.04 3.20 3.31 1xa6A1 HIS 318 HD2 0.03 0.02 0.07 -0.04 6.97 7.04 1xa6A1 HIS 318 HE1 0.10 -0.00 -0.01 -0.04 7.75 7.79 1xa6A1 ILE 319 H 0.02 0.52 0.16 -0.55 8.25 8.41 1xa6A1 ILE 319 HA 0.09 0.02 0.48 -0.75 4.18 4.02 1xa6A1 ILE 319 HB -0.00 0.15 0.21 -0.04 1.89 2.21 1xa6A1 ILE 319 HG12 0.10 -0.02 0.05 -0.04 1.49 1.58 1xa6A1 ILE 319 HG13 0.09 0.11 -0.16 -0.04 1.21 1.21 1xa6A1 ILE 319 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.79 1xa6A1 ILE 319 HD13 0.06 -0.03 -0.06 -0.04 0.88 0.81 1xa6A1 GLU 320 H -0.08 0.46 -0.02 -0.55 8.60 8.42 1xa6A1 GLU 320 HA -0.11 0.03 0.27 -0.75 4.29 3.73 1xa6A1 GLU 320 HB2 -0.14 0.08 -0.06 -0.04 2.09 1.93 1xa6A1 GLU 320 HB3 -0.14 -0.01 -0.04 -0.04 1.99 1.75 1xa6A1 GLU 320 HG2 -0.13 0.10 -0.04 -0.04 2.34 2.23 1xa6A1 GLU 320 HG3 -0.15 0.00 -0.06 -0.04 2.34 2.08 1xa6A1 ASP 321 H 0.01 0.11 -0.72 -0.55 8.40 7.26 1xa6A1 ASP 321 HA 0.02 0.01 0.26 -0.75 4.63 4.17 1xa6A1 ASP 321 HB2 0.39 0.22 0.05 -0.04 2.71 3.32 1xa6A1 ASP 321 HB3 0.25 0.00 -0.03 -0.04 2.70 2.88 1xa6A1 VAL 322 H 0.06 0.37 -0.31 -0.55 8.24 7.81 1xa6A1 VAL 322 HA -0.25 0.08 0.40 -0.75 4.13 3.61 1xa6A1 VAL 322 HB -0.01 0.06 0.22 -0.04 2.12 2.35 1xa6A1 VAL 322 HG13 0.08 -0.02 -0.14 -0.04 0.97 0.85 1xa6A1 VAL 322 HG23 -0.48 0.04 0.01 -0.04 0.95 0.48 1xa6A1 LYS 323 H -0.09 0.45 0.03 -0.55 8.42 8.25 1xa6A1 LYS 323 HA -0.41 -0.03 0.38 -0.75 4.32 3.51 1xa6A1 LYS 323 HB2 -0.87 -0.02 0.07 -0.04 1.87 1.01 1xa6A1 LYS 323 HB3 -0.29 0.09 0.15 -0.04 1.79 1.71 1xa6A1 LYS 323 HG2 -0.19 0.05 -0.30 -0.04 1.46 0.98 1xa6A1 LYS 323 HG3 -1.12 -0.08 -0.06 -0.04 1.46 0.16 1xa6A1 LYS 323 HD2 -0.30 -0.01 -0.05 -0.04 1.69 1.29 1xa6A1 LYS 323 HD3 -0.16 -0.02 -0.02 -0.04 1.68 1.43 1xa6A1 LYS 323 HE2 0.11 0.01 -0.06 -0.04 2.99 3.01 1xa6A1 LYS 323 HE3 0.14 -0.06 -0.09 -0.04 2.99 2.94 1xa6A1 MET 324 H -0.08 0.66 -0.12 -0.55 8.47 8.38 1xa6A1 MET 324 HA 0.27 -0.06 0.31 -0.75 4.52 4.27 1xa6A1 MET 324 HB2 -0.10 -0.07 0.08 -0.04 2.15 2.02 1xa6A1 MET 324 HB3 0.01 0.16 0.00 -0.04 2.03 2.17 1xa6A1 MET 324 HG2 0.15 0.12 -0.02 -0.04 2.63 2.84 1xa6A1 MET 324 HG3 0.28 -0.07 0.08 -0.04 2.56 2.81 1xa6A1 MET 324 HE3 0.04 0.04 -0.02 -0.04 2.10 2.11 1xa6A1 ALA 325 H 0.02 0.40 -0.98 -0.55 8.40 7.29 1xa6A1 ALA 325 HA 0.02 0.06 0.52 -0.75 4.34 4.18 1xa6A1 ALA 325 HB3 -0.12 0.01 0.08 -0.04 1.41 1.34 1xa6A1 PHE 326 H 0.19 0.36 0.14 -0.55 8.34 8.47 1xa6A1 PHE 326 HA 0.05 0.07 0.41 -0.75 4.62 4.40 1xa6A1 PHE 326 HB2 0.27 0.03 0.17 -0.04 3.15 3.58 1xa6A1 PHE 326 HB3 0.18 -0.11 0.00 -0.04 3.06 3.09 1xa6A1 PHE 326 HD2 0.07 0.11 -0.07 -0.04 7.28 7.35 1xa6A1 PHE 326 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.30 1xa6A1 PHE 326 HZ -0.02 -0.04 -0.04 -0.04 7.32 7.18 1xa6A1 ASP 327 H 0.23 0.45 -0.23 -0.55 8.40 8.30 1xa6A1 ASP 327 HA 0.15 -0.04 0.56 -0.75 4.63 4.55 1xa6A1 ASP 327 HB2 0.19 0.09 0.06 -0.04 2.71 3.01 1xa6A1 ASP 327 HB3 -0.02 -0.01 -0.09 -0.04 2.70 2.54 1xa6A1 ARG 328 H 0.09 0.18 0.27 -0.55 8.46 8.46 1xa6A1 ARG 328 HA 0.06 -0.02 0.37 -0.75 4.34 3.99 1xa6A1 ARG 328 HB2 0.03 0.71 0.15 -0.04 1.90 2.75 1xa6A1 ARG 328 HB3 0.02 0.05 0.01 -0.04 1.80 1.84 1xa6A1 ARG 328 HG2 0.02 0.23 0.12 -0.04 1.67 2.00 1xa6A1 ARG 328 HG3 0.03 -0.52 0.22 -0.04 1.67 1.35 1xa6A1 ARG 328 HD2 0.04 0.13 0.17 -0.04 3.22 3.52 1xa6A1 ARG 328 HD3 0.03 0.02 0.11 -0.04 3.22 3.33 1xa6A1 ASP 329 H 0.03 0.12 0.17 -0.55 8.40 8.17 1xa6A1 ASP 329 HA 0.03 -0.08 0.37 -0.75 4.63 4.20 1xa6A1 ASP 329 HB2 0.06 -0.03 0.02 -0.04 2.71 2.72 1xa6A1 ASP 329 HB3 0.04 0.35 0.02 -0.04 2.70 3.08 1xa6A1 GLY 330 H 0.03 -0.18 -1.72 -0.55 8.43 6.01 1xa6A1 GLY 330 HA2 0.00 -0.07 0.32 -0.51 4.01 3.76 1xa6A1 GLY 330 HA3 -0.03 0.29 0.27 -0.51 4.01 4.03 1xa6A1 GLU 331 H 0.04 1.11 0.03 -0.55 8.60 9.23 1xa6A1 GLU 331 HA 0.13 0.71 0.62 -0.75 4.29 4.99 1xa6A1 GLU 331 HB2 0.08 -0.04 0.14 -0.04 2.09 2.23 1xa6A1 GLU 331 HB3 0.07 -0.07 -0.06 -0.04 1.99 1.88 1xa6A1 GLU 331 HG2 0.07 -0.04 -0.03 -0.04 2.34 2.30 1xa6A1 GLU 331 HG3 0.10 0.04 0.09 -0.04 2.34 2.52 1xa6A1 LYS 332 H 0.05 0.19 0.39 -0.55 8.42 8.49 1xa6A1 LYS 332 HA 0.05 0.05 0.64 -0.75 4.32 4.31 1xa6A1 LYS 332 HB2 0.04 -0.01 0.14 -0.04 1.87 1.99 1xa6A1 LYS 332 HB3 0.04 0.03 0.13 -0.04 1.79 1.95 1xa6A1 LYS 332 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 1xa6A1 LYS 332 HG3 0.01 -0.03 0.14 -0.04 1.46 1.54 1xa6A1 LYS 332 HD2 0.04 0.03 0.06 -0.04 1.69 1.78 1xa6A1 LYS 332 HD3 0.03 -0.01 0.03 -0.04 1.68 1.70 1xa6A1 LYS 332 HE2 0.02 -0.04 0.03 -0.04 2.99 2.96 1xa6A1 LYS 332 HE3 0.01 -0.00 0.05 -0.04 2.99 3.01 1xa6A1 ALA 333 H 0.01 1.20 -0.10 -0.55 8.40 8.97 1xa6A1 ALA 333 HA -0.01 0.08 0.78 -0.75 4.34 4.43 1xa6A1 ALA 333 HB3 -0.00 -0.01 0.13 -0.04 1.41 1.49 1xa6A1 ASP 334 H -0.11 0.13 -0.34 -0.55 8.40 7.53 1xa6A1 ASP 334 HA -0.17 0.26 0.50 -0.75 4.63 4.47 1xa6A1 ASP 334 HB2 -0.51 -0.02 0.02 -0.04 2.71 2.15 1xa6A1 ASP 334 HB3 -0.64 -0.09 0.06 -0.04 2.70 1.99 1xa6A1 ILE 335 H -0.27 0.16 0.05 -0.55 8.25 7.64 1xa6A1 ILE 335 HA -0.04 -0.01 0.28 -0.75 4.18 3.64 1xa6A1 ILE 335 HB -0.01 0.27 -0.42 -0.04 1.89 1.69 1xa6A1 ILE 335 HG12 0.10 -0.01 -0.06 -0.04 1.49 1.47 1xa6A1 ILE 335 HG13 0.08 -0.07 -0.05 -0.04 1.21 1.12 1xa6A1 ILE 335 HG23 0.07 0.01 -0.24 -0.04 0.93 0.73 1xa6A1 ILE 335 HD13 0.01 0.01 0.08 -0.04 0.88 0.94 1xa6A1 SER 336 H 0.02 0.09 0.07 -0.55 8.46 8.09 1xa6A1 SER 336 HA 0.02 0.08 0.25 -0.75 4.49 4.08 1xa6A1 SER 336 HB2 0.03 -0.30 0.24 -0.04 3.95 3.88 1xa6A1 SER 336 HB3 0.02 0.07 0.13 -0.04 3.93 4.12 1xa6A1 ALA 337 H 0.04 -0.00 0.13 -0.55 8.40 8.02 1xa6A1 ALA 337 HA 0.05 0.16 0.58 -0.75 4.34 4.37 1xa6A1 ALA 337 HB3 0.02 -0.02 0.08 -0.04 1.41 1.45 1xa6A1 ASN 338 H 0.03 -0.01 0.03 -0.55 8.53 8.04 1xa6A1 ASN 338 HA 0.01 0.13 0.47 -0.75 4.76 4.62 1xa6A1 ASN 338 HB2 -0.01 -0.02 0.13 -0.04 2.88 2.94 1xa6A1 ASN 338 HB3 0.01 0.02 0.08 -0.04 2.79 2.86 1xa6A1 ASN 338 HD21 0.02 0.06 -0.04 -0.04 7.03 7.02 1xa6A1 ASN 338 HD22 0.02 -0.05 0.05 -0.04 7.74 7.71 1xa6A1 VAL 339 H -0.03 0.14 -0.00 -0.55 8.24 7.79 1xa6A1 VAL 339 HA -0.11 0.01 0.32 -0.75 4.13 3.60 1xa6A1 VAL 339 HB 0.21 0.25 0.13 -0.04 2.12 2.67 1xa6A1 VAL 339 HG13 -0.09 0.01 -0.11 -0.04 0.97 0.74 1xa6A1 VAL 339 HG23 0.04 -0.05 -0.35 -0.04 0.95 0.54 1xa6A1 TYR 340 H 0.15 1.07 -1.03 -0.55 8.29 7.92 1xa6A1 TYR 340 HA -0.09 0.06 0.62 -0.75 4.56 4.40 1xa6A1 TYR 340 HB2 -0.00 0.21 0.05 -0.04 3.06 3.28 1xa6A1 TYR 340 HB3 -0.01 -0.15 0.02 -0.04 2.98 2.80 1xa6A1 TYR 340 HD2 0.01 -0.03 -0.18 -0.04 7.15 6.91 1xa6A1 TYR 340 HE2 0.05 0.02 -0.13 -0.04 6.85 6.74 1xa6A1 PRO 341 HA 0.02 0.33 0.55 -0.51 4.44 4.83 1xa6A1 PRO 341 HB2 -0.03 -0.05 0.05 -0.04 2.28 2.21 1xa6A1 PRO 341 HB3 -0.01 0.01 0.05 -0.04 2.02 2.02 1xa6A1 PRO 341 HG2 -0.04 0.03 -0.01 -0.04 2.03 1.97 1xa6A1 PRO 341 HG3 -0.02 -0.05 0.03 -0.04 2.03 1.95 1xa6A1 PRO 341 HD2 -0.11 0.09 -0.05 -0.04 3.68 3.57 1xa6A1 PRO 341 HD3 -0.08 0.01 -0.86 -0.04 3.65 2.68 1xa6A1 ASP 342 H -0.02 0.11 -0.10 -0.55 8.40 7.84 1xa6A1 ASP 342 HA 0.01 0.10 0.55 -0.75 4.63 4.54 1xa6A1 ASP 342 HB2 -0.01 0.07 0.10 -0.04 2.71 2.83 1xa6A1 ASP 342 HB3 0.02 -0.04 0.16 -0.04 2.70 2.80 1xa6A1 ILE 343 H 0.02 0.28 0.29 -0.55 8.25 8.29 1xa6A1 ILE 343 HA 0.05 0.17 0.28 -0.75 4.18 3.92 1xa6A1 ILE 343 HB 0.02 0.03 0.12 -0.04 1.89 2.02 1xa6A1 ILE 343 HG12 -0.01 -0.05 0.05 -0.04 1.49 1.45 1xa6A1 ILE 343 HG13 -0.01 -0.02 -0.54 -0.04 1.21 0.60 1xa6A1 ILE 343 HG23 0.02 0.01 0.18 -0.04 0.93 1.10 1xa6A1 ILE 343 HD13 -0.04 -0.01 0.03 -0.04 0.88 0.82 1xa6A1 ASN 344 H 0.03 0.07 -0.52 -0.55 8.53 7.57 1xa6A1 ASN 344 HA 0.03 0.08 0.29 -0.75 4.76 4.41 1xa6A1 ASN 344 HB2 0.04 -0.06 -0.20 -0.04 2.88 2.62 1xa6A1 ASN 344 HB3 0.05 0.06 -0.42 -0.04 2.79 2.43 1xa6A1 ASN 344 HD21 -0.00 0.09 -0.07 -0.04 7.03 7.00 1xa6A1 ASN 344 HD22 0.01 -0.06 -0.09 -0.04 7.74 7.56 1xa6A1 ILE 345 H 0.08 0.68 -0.50 -0.55 8.25 7.96 1xa6A1 ILE 345 HA 0.12 -0.04 0.39 -0.75 4.18 3.90 1xa6A1 ILE 345 HB 0.12 0.10 0.11 -0.04 1.89 2.18 1xa6A1 ILE 345 HG12 0.18 -0.13 -0.03 -0.04 1.49 1.46 1xa6A1 ILE 345 HG13 0.09 0.02 0.07 -0.04 1.21 1.35 1xa6A1 ILE 345 HG23 0.18 0.00 -0.23 -0.04 0.93 0.84 1xa6A1 ILE 345 HD13 0.09 0.02 -0.05 -0.04 0.88 0.90 1xa6A1 ILE 346 H 0.08 0.24 0.01 -0.55 8.25 8.03 1xa6A1 ILE 346 HA 0.10 -0.01 0.38 -0.75 4.18 3.89 1xa6A1 ILE 346 HB 0.08 0.10 0.22 -0.04 1.89 2.24 1xa6A1 ILE 346 HG12 0.05 0.10 0.08 -0.04 1.49 1.67 1xa6A1 ILE 346 HG13 0.05 -0.01 0.08 -0.04 1.21 1.29 1xa6A1 ILE 346 HG23 0.13 -0.00 -0.19 -0.04 0.93 0.82 1xa6A1 ILE 346 HD13 0.00 0.01 0.06 -0.04 0.88 0.90 1xa6A1 THR 347 H 0.10 0.64 -0.08 -0.55 8.28 8.40 1xa6A1 THR 347 HA 0.39 0.02 0.30 -0.75 4.39 4.35 1xa6A1 THR 347 HB 0.32 -0.01 0.04 -0.04 4.32 4.63 1xa6A1 THR 347 HG23 -0.13 0.02 -0.03 -0.04 1.22 1.04 1xa6A1 GLY 348 H 0.13 0.27 -0.87 -0.55 8.43 7.42 1xa6A1 GLY 348 HA2 0.12 0.05 0.51 -0.51 4.01 4.18 1xa6A1 GLY 348 HA3 0.10 -0.02 0.39 -0.51 4.01 3.98 1xa6A1 ALA 349 H 0.13 0.66 0.18 -0.55 8.40 8.82 1xa6A1 ALA 349 HA 0.16 -0.05 0.39 -0.75 4.34 4.08 1xa6A1 ALA 349 HB3 0.19 0.00 0.09 -0.04 1.41 1.65 1xa6A1 LEU 350 H 0.18 0.77 -0.13 -0.55 8.37 8.65 1xa6A1 LEU 350 HA 0.02 -0.08 0.30 -0.75 4.35 3.84 1xa6A1 LEU 350 HB2 0.16 -0.07 -0.02 -0.04 1.64 1.67 1xa6A1 LEU 350 HB3 0.28 0.14 0.02 -0.04 1.64 2.04 1xa6A1 LEU 350 HG 0.56 0.03 -0.32 -0.04 1.64 1.88 1xa6A1 LEU 350 HD13 -0.10 -0.03 -0.01 -0.04 0.93 0.75 1xa6A1 LEU 350 HD23 0.29 0.01 -0.07 -0.04 0.89 1.07 1xa6A1 LYS 351 H 0.21 0.47 -0.27 -0.55 8.42 8.27 1xa6A1 LYS 351 HA 0.35 -0.01 0.42 -0.75 4.32 4.32 1xa6A1 LYS 351 HB2 0.08 0.09 0.25 -0.04 1.87 2.25 1xa6A1 LYS 351 HB3 -0.00 -0.04 0.07 -0.04 1.79 1.78 1xa6A1 LYS 351 HG2 -0.02 -0.12 0.08 -0.04 1.46 1.36 1xa6A1 LYS 351 HG3 0.11 0.25 0.16 -0.04 1.46 1.93 1xa6A1 LYS 351 HD2 -0.48 0.02 0.05 -0.04 1.69 1.24 1xa6A1 LYS 351 HD3 -0.50 -0.02 0.04 -0.04 1.68 1.17 1xa6A1 LYS 351 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.87 1xa6A1 LYS 351 HE3 -0.05 -0.08 0.03 -0.04 2.99 2.86 1xa6A1 LEU 352 H 0.17 0.74 -0.11 -0.55 8.37 8.62 1xa6A1 LEU 352 HA 0.10 -0.01 0.34 -0.75 4.35 4.03 1xa6A1 LEU 352 HB2 0.13 -0.04 0.05 -0.04 1.64 1.74 1xa6A1 LEU 352 HB3 0.32 0.21 0.27 -0.04 1.64 2.40 1xa6A1 LEU 352 HG 0.31 -0.02 -0.24 -0.04 1.64 1.65 1xa6A1 LEU 352 HD13 0.05 -0.00 -0.01 -0.04 0.93 0.92 1xa6A1 LEU 352 HD23 -0.05 -0.04 -0.08 -0.04 0.89 0.68 1xa6A1 TYR 353 H 0.25 0.72 0.02 -0.55 8.29 8.72 1xa6A1 TYR 353 HA -0.47 -0.08 0.34 -0.75 4.56 3.60 1xa6A1 TYR 353 HB2 -0.83 -0.06 0.06 -0.04 3.06 2.20 1xa6A1 TYR 353 HB3 -0.59 0.21 0.13 -0.04 2.98 2.69 1xa6A1 TYR 353 HD2 -1.34 0.04 -0.17 -0.04 7.15 5.64 1xa6A1 TYR 353 HE2 -0.41 0.06 -0.07 -0.04 6.85 6.39 1xa6A1 PHE 354 H 0.09 0.49 -0.23 -0.55 8.34 8.14 1xa6A1 PHE 354 HA -0.05 -0.05 0.43 -0.75 4.62 4.20 1xa6A1 PHE 354 HB2 0.07 0.18 0.10 -0.04 3.15 3.46 1xa6A1 PHE 354 HB3 0.03 -0.05 0.00 -0.04 3.06 3.01 1xa6A1 PHE 354 HD2 0.10 0.05 0.02 -0.04 7.28 7.42 1xa6A1 PHE 354 HE2 0.02 -0.04 -0.06 -0.04 7.38 7.26 1xa6A1 PHE 354 HZ -0.04 -0.01 -0.01 -0.04 7.32 7.21 1xa6A1 ARG 355 H 0.09 0.43 -0.26 -0.55 8.46 8.17 1xa6A1 ARG 355 HA 0.02 0.07 0.47 -0.75 4.34 4.14 1xa6A1 ARG 355 HB2 0.06 0.12 0.17 -0.04 1.90 2.20 1xa6A1 ARG 355 HB3 0.02 -0.04 0.08 -0.04 1.80 1.82 1xa6A1 ARG 355 HG2 -0.02 -0.06 0.01 -0.04 1.67 1.55 1xa6A1 ARG 355 HG3 -0.00 0.04 0.08 -0.04 1.67 1.74 1xa6A1 ARG 355 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.10 1xa6A1 ARG 355 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 1xa6A1 ASP 356 H -0.08 0.43 -0.11 -0.55 8.40 8.10 1xa6A1 ASP 356 HA 0.00 0.07 0.51 -0.75 4.63 4.46 1xa6A1 ASP 356 HB2 -0.06 0.02 0.02 -0.04 2.71 2.65 1xa6A1 ASP 356 HB3 0.08 -0.11 -0.03 -0.04 2.70 2.60 1xa6A1 LEU 357 H -0.17 0.30 -0.50 -0.55 8.37 7.46 1xa6A1 LEU 357 HA -0.23 -0.02 0.28 -0.75 4.35 3.62 1xa6A1 LEU 357 HB2 -0.13 0.11 -0.06 -0.04 1.64 1.52 1xa6A1 LEU 357 HB3 -0.14 0.00 -0.01 -0.04 1.64 1.45 1xa6A1 LEU 357 HG -0.41 0.20 0.07 -0.04 1.64 1.45 1xa6A1 LEU 357 HD13 0.02 -0.04 0.03 -0.04 0.93 0.90 1xa6A1 LEU 357 HD23 -0.33 -0.08 -0.06 -0.04 0.89 0.38 1xa6A1 PRO 358 HA -0.54 0.13 0.38 -0.51 4.44 3.90 1xa6A1 PRO 358 HB2 -0.57 -0.11 -0.08 -0.04 2.28 1.48 1xa6A1 PRO 358 HB3 -2.41 0.01 -0.02 -0.04 2.02 -0.45 1xa6A1 PRO 358 HG2 -0.39 -0.24 0.00 -0.04 2.03 1.37 1xa6A1 PRO 358 HG3 -0.90 0.45 0.03 -0.04 2.03 1.57 1xa6A1 PRO 358 HD2 -0.19 -0.19 0.00 -0.04 3.68 3.26 1xa6A1 PRO 358 HD3 -0.25 0.17 -0.26 -0.04 3.65 3.27 1xa6A1 ILE 359 H -0.16 0.09 -0.09 -0.55 8.25 7.53 1xa6A1 ILE 359 HA -0.03 0.24 0.83 -0.75 4.18 4.46 1xa6A1 ILE 359 HB 0.04 -0.17 0.09 -0.04 1.89 1.81 1xa6A1 ILE 359 HG12 -0.10 -0.06 -0.00 -0.04 1.49 1.29 1xa6A1 ILE 359 HG13 0.08 0.04 0.04 -0.04 1.21 1.32 1xa6A1 ILE 359 HG23 0.01 0.01 -0.12 -0.04 0.93 0.79 1xa6A1 ILE 359 HD13 -0.31 0.04 -0.38 -0.04 0.88 0.19 1xa6A1 PRO 360 HA -0.17 0.25 0.35 -0.51 4.44 4.36 1xa6A1 PRO 360 HB2 -0.33 -0.13 -0.16 -0.04 2.28 1.63 1xa6A1 PRO 360 HB3 -0.21 0.18 -0.19 -0.04 2.02 1.76 1xa6A1 PRO 360 HG2 -0.98 0.02 -0.15 -0.04 2.03 0.89 1xa6A1 PRO 360 HG3 -0.37 0.23 -0.13 -0.04 2.03 1.72 1xa6A1 PRO 360 HD2 -0.89 -0.13 0.05 -0.04 3.68 2.67 1xa6A1 PRO 360 HD3 -0.55 0.29 0.09 -0.04 3.65 3.43 1xa6A1 VAL 361 H -0.08 0.30 0.15 -0.55 8.24 8.06 1xa6A1 VAL 361 HA -0.25 -0.00 0.42 -0.75 4.13 3.54 1xa6A1 VAL 361 HB -0.05 0.05 0.20 -0.04 2.12 2.28 1xa6A1 VAL 361 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.79 1xa6A1 VAL 361 HG23 0.23 0.01 0.08 -0.04 0.95 1.22 1xa6A1 ILE 362 H -0.08 0.30 -0.18 -0.55 8.25 7.74 1xa6A1 ILE 362 HA 0.13 0.08 0.44 -0.75 4.18 4.08 1xa6A1 ILE 362 HB 0.03 0.65 0.31 -0.04 1.89 2.84 1xa6A1 ILE 362 HG12 -0.02 -0.06 -0.04 -0.04 1.49 1.32 1xa6A1 ILE 362 HG13 0.44 -0.05 0.01 -0.04 1.21 1.58 1xa6A1 ILE 362 HG23 0.21 -0.06 -0.05 -0.04 0.93 0.99 1xa6A1 ILE 362 HD13 -0.10 0.00 -0.10 -0.04 0.88 0.64 1xa6A1 THR 363 H -0.22 0.42 -0.75 -0.55 8.28 7.19 1xa6A1 THR 363 HA -0.15 0.09 0.27 -0.75 4.39 3.84 1xa6A1 THR 363 HB 0.17 -0.18 0.13 -0.04 4.32 4.40 1xa6A1 THR 363 HG23 0.25 0.04 -0.22 -0.04 1.22 1.25 1xa6A1 TYR 364 H 0.24 0.08 0.19 -0.55 8.29 8.24 1xa6A1 TYR 364 HA 0.09 0.27 0.82 -0.75 4.56 4.99 1xa6A1 TYR 364 HB2 0.11 -0.04 0.18 -0.04 3.06 3.26 1xa6A1 TYR 364 HB3 0.07 0.01 0.05 -0.04 2.98 3.07 1xa6A1 TYR 364 HD2 -0.02 -0.05 -0.10 -0.04 7.15 6.94 1xa6A1 TYR 364 HE2 -0.10 0.09 -0.05 -0.04 6.85 6.75 1xa6A1 ASP 365 H 0.27 0.08 0.16 -0.55 8.40 8.36 1xa6A1 ASP 365 HA 0.14 0.06 0.32 -0.75 4.63 4.40 1xa6A1 ASP 365 HB2 0.09 0.08 0.12 -0.04 2.71 2.96 1xa6A1 ASP 365 HB3 0.14 0.03 0.15 -0.04 2.70 2.97 1xa6A1 THR 366 H 0.14 -0.07 -1.19 -0.55 8.28 6.62 1xa6A1 THR 366 HA -0.05 0.17 0.93 -0.75 4.39 4.69 1xa6A1 THR 366 HB 0.06 0.37 -0.03 -0.04 4.32 4.68 1xa6A1 THR 366 HG23 -0.59 -0.03 -0.20 -0.04 1.22 0.36 1xa6A1 TYR 367 H 0.25 0.19 -0.09 -0.55 8.29 8.10 1xa6A1 TYR 367 HA 0.17 0.06 0.31 -0.75 4.56 4.34 1xa6A1 TYR 367 HB2 0.08 0.23 0.31 -0.04 3.06 3.64 1xa6A1 TYR 367 HB3 0.11 -0.09 0.23 -0.04 2.98 3.19 1xa6A1 TYR 367 HD2 0.06 -0.03 -0.07 -0.04 7.15 7.07 1xa6A1 TYR 367 HE2 0.04 -0.02 -0.19 -0.04 6.85 6.64 1xa6A1 SER 368 H 0.25 0.23 -0.17 -0.55 8.46 8.22 1xa6A1 SER 368 HA 0.06 -0.01 0.38 -0.75 4.49 4.17 1xa6A1 SER 368 HB2 0.06 0.00 -0.02 -0.04 3.95 3.94 1xa6A1 SER 368 HB3 0.14 -0.01 0.07 -0.04 3.93 4.09 1xa6A1 LYS 369 H 0.01 0.19 -0.18 -0.55 8.42 7.88 1xa6A1 LYS 369 HA -0.02 -0.04 0.32 -0.75 4.32 3.83 1xa6A1 LYS 369 HB2 -0.13 0.15 0.08 -0.04 1.87 1.93 1xa6A1 LYS 369 HB3 -0.09 -0.01 -0.00 -0.04 1.79 1.65 1xa6A1 LYS 369 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.37 1xa6A1 LYS 369 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 1xa6A1 LYS 369 HD2 -0.06 0.10 0.06 -0.04 1.69 1.75 1xa6A1 LYS 369 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 1xa6A1 LYS 369 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.90 1xa6A1 LYS 369 HE3 0.00 0.02 0.04 -0.04 2.99 3.00 1xa6A1 PHE 370 H 0.03 0.64 -0.34 -0.55 8.34 8.11 1xa6A1 PHE 370 HA -0.02 0.03 0.37 -0.75 4.62 4.24 1xa6A1 PHE 370 HB2 -0.07 0.14 -0.03 -0.04 3.15 3.15 1xa6A1 PHE 370 HB3 -0.07 -0.08 -0.09 -0.04 3.06 2.78 1xa6A1 PHE 370 HD2 0.01 -0.01 -0.07 -0.04 7.28 7.16 1xa6A1 PHE 370 HE2 0.03 0.07 -0.06 -0.04 7.38 7.38 1xa6A1 PHE 370 HZ 0.06 0.02 -0.11 -0.04 7.32 7.25 1xa6A1 ILE 371 H -0.03 0.57 -0.27 -0.55 8.25 7.97 1xa6A1 ILE 371 HA -0.02 0.03 0.58 -0.75 4.18 4.02 1xa6A1 ILE 371 HB -0.12 0.19 0.21 -0.04 1.89 2.13 1xa6A1 ILE 371 HG12 -0.44 0.35 0.01 -0.04 1.49 1.38 1xa6A1 ILE 371 HG13 -0.36 -0.10 -0.06 -0.04 1.21 0.65 1xa6A1 ILE 371 HG23 -0.24 -0.04 -0.14 -0.04 0.93 0.47 1xa6A1 ILE 371 HD13 -0.20 -0.01 -0.16 -0.04 0.88 0.46 1xa6A1 ASP 372 H -0.02 0.48 0.02 -0.55 8.40 8.33 1xa6A1 ASP 372 HA -0.03 -0.01 0.23 -0.75 4.63 4.07 1xa6A1 ASP 372 HB2 -0.00 0.11 0.05 -0.04 2.71 2.82 1xa6A1 ASP 372 HB3 -0.00 -0.03 0.14 -0.04 2.70 2.77 1xa6A1 ALA 373 H 0.05 0.15 -1.69 -0.55 8.40 6.37 1xa6A1 ALA 373 HA 0.05 0.14 0.86 -0.75 4.34 4.64 1xa6A1 ALA 373 HB3 0.11 0.07 -0.08 -0.04 1.41 1.46 1xa6A1 ALA 374 H 0.09 0.41 0.18 -0.55 8.40 8.53 1xa6A1 ALA 374 HA 0.07 -0.01 0.47 -0.75 4.34 4.12 1xa6A1 ALA 374 HB3 0.15 0.02 0.23 -0.04 1.41 1.77 1xa6A1 LYS 375 H 0.09 0.14 -1.30 -0.55 8.42 6.79 1xa6A1 LYS 375 HA 0.23 0.19 0.85 -0.75 4.32 4.83 1xa6A1 LYS 375 HB2 0.03 0.05 -0.19 -0.04 1.87 1.71 1xa6A1 LYS 375 HB3 0.05 -0.01 0.03 -0.04 1.79 1.81 1xa6A1 LYS 375 HG2 0.05 0.01 -0.07 -0.04 1.46 1.41 1xa6A1 LYS 375 HG3 -0.10 0.08 -0.31 -0.04 1.46 1.09 1xa6A1 LYS 375 HD2 -0.11 -0.01 -0.16 -0.04 1.69 1.36 1xa6A1 LYS 375 HD3 -0.07 -0.01 -0.06 -0.04 1.68 1.49 1xa6A1 LYS 375 HE2 -0.46 0.02 -0.05 -0.04 2.99 2.46 1xa6A1 LYS 375 HE3 -0.53 -0.01 -0.12 -0.04 2.99 2.29 1xa6A1 ILE 376 H 0.06 0.39 -0.03 -0.55 8.25 8.12 1xa6A1 ILE 376 HA 0.03 0.18 0.48 -0.75 4.18 4.11 1xa6A1 ILE 376 HB 0.03 -0.04 0.02 -0.04 1.89 1.86 1xa6A1 ILE 376 HG12 0.03 0.04 0.00 -0.04 1.49 1.51 1xa6A1 ILE 376 HG13 0.04 0.16 0.08 -0.04 1.21 1.45 1xa6A1 ILE 376 HG23 0.02 -0.12 -0.01 -0.04 0.93 0.78 1xa6A1 ILE 376 HD13 0.03 -0.01 -0.18 -0.04 0.88 0.67 1xa6A1 SER 377 H 0.04 0.14 -0.29 -0.55 8.46 7.80 1xa6A1 SER 377 HA 0.01 0.03 0.27 -0.75 4.49 4.05 1xa6A1 SER 377 HB2 0.02 0.31 0.14 -0.04 3.95 4.38 1xa6A1 SER 377 HB3 0.01 -0.05 0.05 -0.04 3.93 3.90 1xa6A1 ASN 378 H 0.01 0.40 -1.04 -0.55 8.53 7.36 1xa6A1 ASN 378 HA 0.00 0.18 0.72 -0.75 4.76 4.92 1xa6A1 ASN 378 HB2 0.01 0.15 0.10 -0.04 2.88 3.10 1xa6A1 ASN 378 HB3 0.01 -0.03 0.21 -0.04 2.79 2.94 1xa6A1 ASN 378 HD21 0.00 0.03 0.01 -0.04 7.03 7.03 1xa6A1 ASN 378 HD22 0.00 0.08 0.05 -0.04 7.74 7.83 1xa6A1 ALA 379 H -0.00 0.43 0.00 -0.55 8.40 8.28 1xa6A1 ALA 379 HA -0.00 -0.03 0.21 -0.75 4.34 3.76 1xa6A1 ALA 379 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 1xa6A1 ASP 380 H -0.00 0.04 -0.75 -0.55 8.40 7.14 1xa6A1 ASP 380 HA -0.01 0.13 0.55 -0.75 4.63 4.54 1xa6A1 ASP 380 HB2 0.00 -0.02 0.07 -0.04 2.71 2.72 1xa6A1 ASP 380 HB3 -0.00 0.05 0.01 -0.04 2.70 2.71 1xa6A1 GLU 381 H 0.01 0.52 0.17 -0.55 8.60 8.75 1xa6A1 GLU 381 HA 0.01 0.14 0.61 -0.75 4.29 4.30 1xa6A1 GLU 381 HB2 0.01 0.01 0.12 -0.04 2.09 2.19 1xa6A1 GLU 381 HB3 0.02 0.04 0.04 -0.04 1.99 2.04 1xa6A1 GLU 381 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 1xa6A1 GLU 381 HG3 0.01 -0.07 0.04 -0.04 2.34 2.28 1xa6A1 ARG 382 H 0.01 0.22 -0.23 -0.55 8.46 7.91 1xa6A1 ARG 382 HA 0.03 0.14 0.31 -0.75 4.34 4.07 1xa6A1 ARG 382 HB2 0.00 0.01 0.02 -0.04 1.90 1.89 1xa6A1 ARG 382 HB3 0.01 0.08 -0.09 -0.04 1.80 1.76 1xa6A1 ARG 382 HG2 0.03 0.12 -0.02 -0.04 1.67 1.76 1xa6A1 ARG 382 HG3 0.02 -0.13 -0.28 -0.04 1.67 1.24 1xa6A1 ARG 382 HD2 -0.00 -0.04 -0.07 -0.04 3.22 3.07 1xa6A1 ARG 382 HD3 -0.00 0.07 -0.06 -0.04 3.22 3.19 1xa6A1 LEU 383 H 0.00 0.27 -0.19 -0.55 8.37 7.91 1xa6A1 LEU 383 HA -0.00 0.02 0.27 -0.75 4.35 3.89 1xa6A1 LEU 383 HB2 -0.02 0.02 0.09 -0.04 1.64 1.69 1xa6A1 LEU 383 HB3 -0.01 0.08 0.03 -0.04 1.64 1.69 1xa6A1 LEU 383 HG -0.04 0.01 -0.26 -0.04 1.64 1.31 1xa6A1 LEU 383 HD13 -0.06 -0.00 -0.02 -0.04 0.93 0.80 1xa6A1 LEU 383 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.77 1xa6A1 GLU 384 H 0.02 0.21 -0.36 -0.55 8.60 7.93 1xa6A1 GLU 384 HA 0.06 0.04 0.41 -0.75 4.29 4.04 1xa6A1 GLU 384 HB2 0.01 0.09 0.16 -0.04 2.09 2.31 1xa6A1 GLU 384 HB3 0.03 0.03 0.02 -0.04 1.99 2.03 1xa6A1 GLU 384 HG2 0.06 -0.01 0.06 -0.04 2.34 2.40 1xa6A1 GLU 384 HG3 0.01 0.00 0.06 -0.04 2.34 2.38 1xa6A1 ALA 385 H 0.05 0.75 -0.10 -0.55 8.40 8.55 1xa6A1 ALA 385 HA 0.05 -0.02 0.47 -0.75 4.34 4.08 1xa6A1 ALA 385 HB3 0.05 -0.01 0.15 -0.04 1.41 1.56 1xa6A1 VAL 386 H 0.08 0.62 0.04 -0.55 8.24 8.42 1xa6A1 VAL 386 HA 0.25 -0.01 0.29 -0.75 4.13 3.90 1xa6A1 VAL 386 HB 0.06 0.13 0.08 -0.04 2.12 2.34 1xa6A1 VAL 386 HG13 0.05 -0.00 -0.20 -0.04 0.97 0.78 1xa6A1 VAL 386 HG23 0.05 0.01 -0.10 -0.04 0.95 0.86 1xa6A1 HIS 387 H 0.16 0.65 -0.18 -0.55 8.41 8.50 1xa6A1 HIS 387 HA 0.05 0.00 0.35 -0.75 4.63 4.28 1xa6A1 HIS 387 HB2 -0.01 0.01 0.09 -0.04 3.26 3.31 1xa6A1 HIS 387 HB3 0.02 0.08 0.16 -0.04 3.20 3.41 1xa6A1 HIS 387 HD2 0.02 -0.03 -0.05 -0.04 6.97 6.87 1xa6A1 HIS 387 HE1 0.07 0.05 0.01 -0.04 7.75 7.83 1xa6A1 GLU 388 H 0.10 0.55 -0.12 -0.55 8.60 8.58 1xa6A1 GLU 388 HA -0.08 -0.05 0.35 -0.75 4.29 3.75 1xa6A1 GLU 388 HB2 0.03 0.04 0.22 -0.04 2.09 2.34 1xa6A1 GLU 388 HB3 0.02 0.24 0.25 -0.04 1.99 2.45 1xa6A1 GLU 388 HG2 -0.03 -0.01 -0.23 -0.04 2.34 2.03 1xa6A1 GLU 388 HG3 -0.01 -0.06 0.04 -0.04 2.34 2.27 1xa6A1 VAL 389 H -0.00 0.46 -0.18 -0.55 8.24 7.97 1xa6A1 VAL 389 HA -0.13 0.03 0.59 -0.75 4.13 3.86 1xa6A1 VAL 389 HB -0.19 -0.05 -0.04 -0.04 2.12 1.80 1xa6A1 VAL 389 HG13 0.05 0.11 -0.05 -0.04 0.97 1.03 1xa6A1 VAL 389 HG23 -0.97 -0.01 -0.25 -0.04 0.95 -0.32 1xa6A1 LEU 390 H 0.11 0.87 0.05 -0.55 8.37 8.86 1xa6A1 LEU 390 HA 0.43 -0.06 0.31 -0.75 4.35 4.28 1xa6A1 LEU 390 HB2 0.19 0.18 0.14 -0.04 1.64 2.11 1xa6A1 LEU 390 HB3 0.22 0.01 -0.05 -0.04 1.64 1.77 1xa6A1 LEU 390 HG 0.21 -0.05 -0.10 -0.04 1.64 1.66 1xa6A1 LEU 390 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1xa6A1 LEU 390 HD23 0.36 -0.02 -0.01 -0.04 0.89 1.18 1xa6A1 MET 391 H -0.05 0.32 -0.85 -0.55 8.47 7.34 1xa6A1 MET 391 HA 0.05 0.06 0.59 -0.75 4.52 4.46 1xa6A1 MET 391 HB2 -0.22 0.14 0.04 -0.04 2.15 2.06 1xa6A1 MET 391 HB3 -0.09 0.04 0.01 -0.04 2.03 1.95 1xa6A1 MET 391 HG2 -0.10 -0.06 0.00 -0.04 2.63 2.43 1xa6A1 MET 391 HG3 -0.07 -0.05 0.06 -0.04 2.56 2.46 1xa6A1 MET 391 HE3 -0.23 -0.01 0.05 -0.04 2.10 1.86 1xa6A1 LEU 392 H -0.05 0.50 -0.08 -0.55 8.37 8.20 1xa6A1 LEU 392 HA -0.01 0.04 0.47 -0.75 4.35 4.09 1xa6A1 LEU 392 HB2 -0.09 0.02 0.05 -0.04 1.64 1.58 1xa6A1 LEU 392 HB3 -0.03 -0.09 0.15 -0.04 1.64 1.63 1xa6A1 LEU 392 HG -0.09 0.04 0.31 -0.04 1.64 1.86 1xa6A1 LEU 392 HD13 -0.07 -0.03 0.02 -0.04 0.93 0.80 1xa6A1 LEU 392 HD23 -0.04 -0.03 -0.04 -0.04 0.89 0.73 1xa6A1 LEU 393 H 0.10 0.19 -0.87 -0.55 8.37 7.24 1xa6A1 LEU 393 HA 0.12 0.07 0.54 -0.75 4.35 4.33 1xa6A1 LEU 393 HB2 0.32 0.19 0.01 -0.04 1.64 2.12 1xa6A1 LEU 393 HB3 0.27 -0.09 -0.06 -0.04 1.64 1.72 1xa6A1 LEU 393 HG 0.19 0.04 -0.09 -0.04 1.64 1.74 1xa6A1 LEU 393 HD13 0.32 -0.00 -0.07 -0.04 0.93 1.13 1xa6A1 LEU 393 HD23 0.22 -0.00 -0.10 -0.04 0.89 0.96 1xa6A1 PRO 394 HA 0.02 0.17 0.50 -0.51 4.44 4.63 1xa6A1 PRO 394 HB2 -0.26 -0.17 0.10 -0.04 2.28 1.91 1xa6A1 PRO 394 HB3 -0.06 0.01 0.10 -0.04 2.02 2.03 1xa6A1 PRO 394 HG2 0.14 -0.03 0.08 -0.04 2.03 2.18 1xa6A1 PRO 394 HG3 0.07 0.12 0.06 -0.04 2.03 2.24 1xa6A1 PRO 394 HD2 0.31 0.08 0.18 -0.04 3.68 4.21 1xa6A1 PRO 394 HD3 0.15 0.28 0.21 -0.04 3.65 4.25 1xa6A1 PRO 395 HA 0.02 0.11 0.37 -0.51 4.44 4.42 1xa6A1 PRO 395 HB2 -0.01 -0.16 0.16 -0.04 2.28 2.23 1xa6A1 PRO 395 HB3 -0.00 0.06 0.08 -0.04 2.02 2.12 1xa6A1 PRO 395 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 1xa6A1 PRO 395 HG3 -0.03 0.11 0.13 -0.04 2.03 2.21 1xa6A1 PRO 395 HD2 -0.01 0.03 0.21 -0.04 3.68 3.86 1xa6A1 PRO 395 HD3 -0.01 0.29 0.26 -0.04 3.65 4.15 1xa6A1 ALA 396 H -0.03 0.06 -0.10 -0.55 8.40 7.78 1xa6A1 ALA 396 HA 0.04 0.20 0.34 -0.75 4.34 4.16 1xa6A1 ALA 396 HB3 -0.06 -0.03 -0.01 -0.04 1.41 1.27 1xa6A1 HIS 397 H -0.14 0.05 -0.21 -0.55 8.41 7.57 1xa6A1 HIS 397 HA 0.09 -0.04 0.43 -0.75 4.63 4.35 1xa6A1 HIS 397 HB2 0.12 0.09 0.18 -0.04 3.26 3.61 1xa6A1 HIS 397 HB3 0.11 0.31 0.14 -0.04 3.20 3.71 1xa6A1 HIS 397 HD2 0.08 -0.00 0.03 -0.04 6.97 7.03 1xa6A1 HIS 397 HE1 0.03 -0.22 0.04 -0.04 7.75 7.56 1xa6A1 TYR 398 H 0.31 0.47 -0.17 -0.55 8.29 8.35 1xa6A1 TYR 398 HA 0.13 0.00 0.30 -0.75 4.56 4.24 1xa6A1 TYR 398 HB2 0.10 0.07 -0.07 -0.04 3.06 3.13 1xa6A1 TYR 398 HB3 0.07 0.01 0.12 -0.04 2.98 3.14 1xa6A1 TYR 398 HD2 0.10 0.13 -0.08 -0.04 7.15 7.26 1xa6A1 TYR 398 HE2 0.17 -0.01 -0.09 -0.04 6.85 6.88 1xa6A1 GLU 399 H 0.33 0.47 -0.02 -0.55 8.60 8.84 1xa6A1 GLU 399 HA 0.16 -0.07 0.28 -0.75 4.29 3.90 1xa6A1 GLU 399 HB2 0.09 0.17 0.03 -0.04 2.09 2.35 1xa6A1 GLU 399 HB3 0.05 -0.06 -0.14 -0.04 1.99 1.80 1xa6A1 GLU 399 HG2 0.16 0.03 0.02 -0.04 2.34 2.51 1xa6A1 GLU 399 HG3 0.07 -0.07 -0.06 -0.04 2.34 2.24 1xa6A1 THR 400 H 0.09 0.63 -0.26 -0.55 8.28 8.19 1xa6A1 THR 400 HA 0.02 -0.08 0.45 -0.75 4.39 4.03 1xa6A1 THR 400 HB 0.15 0.11 0.19 -0.04 4.32 4.73 1xa6A1 THR 400 HG23 0.20 -0.05 -0.02 -0.04 1.22 1.31 1xa6A1 LEU 401 H 0.00 0.79 0.10 -0.55 8.37 8.72 1xa6A1 LEU 401 HA -0.14 -0.04 0.31 -0.75 4.35 3.74 1xa6A1 LEU 401 HB2 -0.04 0.01 0.04 -0.04 1.64 1.61 1xa6A1 LEU 401 HB3 -0.23 0.03 0.16 -0.04 1.64 1.55 1xa6A1 LEU 401 HG -0.13 0.01 -0.27 -0.04 1.64 1.21 1xa6A1 LEU 401 HD13 -0.15 -0.01 -0.05 -0.04 0.93 0.68 1xa6A1 LEU 401 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.77 1xa6A1 ARG 402 H -0.53 0.56 -0.11 -0.55 8.46 7.83 1xa6A1 ARG 402 HA -1.80 -0.04 0.15 -0.75 4.34 1.90 1xa6A1 ARG 402 HB2 -0.88 -0.02 -0.06 -0.04 1.90 0.90 1xa6A1 ARG 402 HB3 -0.27 0.15 0.01 -0.04 1.80 1.65 1xa6A1 ARG 402 HG2 -0.20 0.02 -0.43 -0.04 1.67 1.02 1xa6A1 ARG 402 HG3 -0.39 -0.14 -0.09 -0.04 1.67 1.01 1xa6A1 ARG 402 HD2 0.14 -0.02 -0.06 -0.04 3.22 3.24 1xa6A1 ARG 402 HD3 0.05 0.05 -0.05 -0.04 3.22 3.23 1xa6A1 TYR 403 H -0.01 0.50 -0.32 -0.55 8.29 7.91 1xa6A1 TYR 403 HA -0.03 -0.09 0.31 -0.75 4.56 4.00 1xa6A1 TYR 403 HB2 -0.04 0.13 0.11 -0.04 3.06 3.22 1xa6A1 TYR 403 HB3 -0.03 0.07 0.11 -0.04 2.98 3.09 1xa6A1 TYR 403 HD2 0.02 0.03 -0.10 -0.04 7.15 7.06 1xa6A1 TYR 403 HE2 -0.08 0.03 -0.02 -0.04 6.85 6.74 1xa6A1 LEU 404 H 0.06 0.67 -0.06 -0.55 8.37 8.50 1xa6A1 LEU 404 HA -0.05 -0.13 0.40 -0.75 4.35 3.81 1xa6A1 LEU 404 HB2 0.11 -0.07 0.08 -0.04 1.64 1.72 1xa6A1 LEU 404 HB3 -0.15 0.17 0.19 -0.04 1.64 1.80 1xa6A1 LEU 404 HG -0.55 -0.04 -0.04 -0.04 1.64 0.97 1xa6A1 LEU 404 HD13 -0.24 -0.02 -0.08 -0.04 0.93 0.55 1xa6A1 LEU 404 HD23 -1.13 -0.01 -0.00 -0.04 0.89 -0.30 1xa6A1 MET 405 H -0.17 0.47 -0.11 -0.55 8.47 8.12 1xa6A1 MET 405 HA -0.17 -0.08 0.28 -0.75 4.52 3.80 1xa6A1 MET 405 HB2 -0.21 0.35 -0.57 -0.04 2.15 1.67 1xa6A1 MET 405 HB3 -0.14 0.07 0.00 -0.04 2.03 1.92 1xa6A1 MET 405 HG2 0.21 0.02 -0.17 -0.04 2.63 2.65 1xa6A1 MET 405 HG3 -0.03 -0.13 -0.13 -0.04 2.56 2.22 1xa6A1 MET 405 HE3 -0.30 -0.02 -0.02 -0.04 2.10 1.72 1xa6A1 ILE 406 H -0.16 0.05 0.08 -0.55 8.25 7.68 1xa6A1 ILE 406 HA -0.16 0.14 0.54 -0.75 4.18 3.95 1xa6A1 ILE 406 HB -0.40 0.14 0.24 -0.04 1.89 1.84 1xa6A1 ILE 406 HG12 -0.10 -0.08 0.22 -0.04 1.49 1.48 1xa6A1 ILE 406 HG13 -0.14 0.43 -0.41 -0.04 1.21 1.05 1xa6A1 ILE 406 HG23 -0.56 -0.00 -0.02 -0.04 0.93 0.31 1xa6A1 ILE 406 HD13 -0.11 -0.04 -0.05 -0.04 0.88 0.64 1xa6A1 HIS 407 H -0.36 0.54 0.23 -0.55 8.41 8.28 1xa6A1 HIS 407 HA -0.07 0.10 0.33 -0.75 4.63 4.24 1xa6A1 HIS 407 HB2 -0.21 0.06 0.09 -0.04 3.26 3.16 1xa6A1 HIS 407 HB3 -0.07 0.05 0.14 -0.04 3.20 3.27 1xa6A1 HIS 407 HD2 -1.29 0.11 0.06 -0.04 6.97 5.80 1xa6A1 HIS 407 HE1 -0.10 0.01 -0.03 -0.04 7.75 7.59 1xa6A1 LEU 408 H -0.09 -0.13 -3.87 -0.55 8.37 3.74 1xa6A1 LEU 408 HA 0.14 0.18 0.49 -0.75 4.35 4.41 1xa6A1 LEU 408 HB2 -0.18 0.07 -0.29 -0.04 1.64 1.20 1xa6A1 LEU 408 HB3 -0.16 -0.26 -0.10 -0.04 1.64 1.08 1xa6A1 LEU 408 HG -0.60 0.17 -0.25 -0.04 1.64 0.93 1xa6A1 LEU 408 HD13 -0.15 -0.01 -0.33 -0.04 0.93 0.40 1xa6A1 LEU 408 HD23 -0.25 0.00 -0.09 -0.04 0.89 0.51 1xa6A1 LYS 409 H -0.09 -0.01 -0.01 -0.55 8.42 7.75 1xa6A1 LYS 409 HA -0.02 0.02 0.49 -0.75 4.32 4.05 1xa6A1 LYS 409 HB2 -0.04 0.13 0.13 -0.04 1.87 2.05 1xa6A1 LYS 409 HB3 -0.07 0.02 -0.14 -0.04 1.79 1.56 1xa6A1 LYS 409 HG2 -0.03 0.04 0.09 -0.04 1.46 1.51 1xa6A1 LYS 409 HG3 -0.05 -0.05 -0.20 -0.04 1.46 1.11 1xa6A1 LYS 409 HD2 -0.02 -0.24 0.26 -0.04 1.69 1.64 1xa6A1 LYS 409 HD3 -0.02 0.46 0.24 -0.04 1.68 2.31 1xa6A1 LYS 409 HE2 -0.03 -0.06 0.08 -0.04 2.99 2.94 1xa6A1 LYS 409 HE3 -0.02 -0.10 0.10 -0.04 2.99 2.94 1xa6A1 LYS 410 H -0.06 0.87 -0.15 -0.55 8.42 8.52 1xa6A1 LYS 410 HA -0.05 0.07 0.61 -0.75 4.32 4.20 1xa6A1 LYS 410 HB2 -0.06 0.02 -0.04 -0.04 1.87 1.75 1xa6A1 LYS 410 HB3 -0.03 0.05 -0.02 -0.04 1.79 1.75 1xa6A1 LYS 410 HG2 -0.09 0.01 0.01 -0.04 1.46 1.35 1xa6A1 LYS 410 HG3 -0.19 -0.07 -0.12 -0.04 1.46 1.03 1xa6A1 LYS 410 HD2 -0.14 -0.01 -0.05 -0.04 1.69 1.45 1xa6A1 LYS 410 HD3 -0.18 -0.04 -0.12 -0.04 1.68 1.31 1xa6A1 LYS 410 HE2 -0.01 0.05 -0.05 -0.04 2.99 2.93 1xa6A1 LYS 410 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1xa6A1 VAL 411 H 0.02 0.40 -0.42 -0.55 8.24 7.69 1xa6A1 VAL 411 HA 0.02 0.16 0.37 -0.75 4.13 3.93 1xa6A1 VAL 411 HB 0.10 0.39 0.12 -0.04 2.12 2.70 1xa6A1 VAL 411 HG13 0.08 -0.01 -0.18 -0.04 0.97 0.82 1xa6A1 VAL 411 HG23 0.10 -0.02 -0.07 -0.04 0.95 0.92 1xa6A1 THR 412 H 0.01 0.12 -0.38 -0.55 8.28 7.48 1xa6A1 THR 412 HA 0.02 0.08 0.40 -0.75 4.39 4.13 1xa6A1 THR 412 HB -0.01 0.21 0.09 -0.04 4.32 4.57 1xa6A1 THR 412 HG23 -0.00 -0.07 0.09 -0.04 1.22 1.19 1xa6A1 MET 413 H -0.01 0.24 -0.53 -0.55 8.47 7.62 1xa6A1 MET 413 HA -0.02 -0.02 0.50 -0.75 4.52 4.23 1xa6A1 MET 413 HB2 -0.02 0.20 0.24 -0.04 2.15 2.53 1xa6A1 MET 413 HB3 -0.02 -0.06 0.17 -0.04 2.03 2.09 1xa6A1 MET 413 HG2 -0.02 0.12 0.14 -0.04 2.63 2.82 1xa6A1 MET 413 HG3 -0.03 -0.02 0.10 -0.04 2.56 2.57 1xa6A1 MET 413 HE3 -0.02 0.01 -0.06 -0.04 2.10 1.99 1xa6A1 ASN 414 H -0.02 0.31 -0.09 -0.55 8.53 8.18 1xa6A1 ASN 414 HA -0.02 -0.04 0.28 -0.75 4.76 4.22 1xa6A1 ASN 414 HB2 -0.00 0.18 -0.44 -0.04 2.88 2.58 1xa6A1 ASN 414 HB3 -0.00 -0.10 0.13 -0.04 2.79 2.78 1xa6A1 ASN 414 HD21 -0.00 -0.15 0.05 -0.04 7.03 6.89 1xa6A1 ASN 414 HD22 -0.00 0.15 0.03 -0.04 7.74 7.87 1xa6A1 GLU 415 H -0.03 0.30 0.27 -0.55 8.60 8.60 1xa6A1 GLU 415 HA -0.03 -0.14 0.49 -0.75 4.29 3.86 1xa6A1 GLU 415 HB2 -0.05 -0.09 -0.00 -0.04 2.09 1.91 1xa6A1 GLU 415 HB3 -0.01 0.41 0.08 -0.04 1.99 2.43 1xa6A1 GLU 415 HG2 -0.04 0.07 0.14 -0.04 2.34 2.47 1xa6A1 GLU 415 HG3 -0.08 -0.01 -0.18 -0.04 2.34 2.03 1xa6A1 LYS 416 H -0.08 0.09 -0.87 -0.55 8.42 7.00 1xa6A1 LYS 416 HA -0.21 0.11 0.57 -0.75 4.32 4.04 1xa6A1 LYS 416 HB2 -0.07 0.06 -0.05 -0.04 1.87 1.78 1xa6A1 LYS 416 HB3 -0.09 0.02 0.12 -0.04 1.79 1.80 1xa6A1 LYS 416 HG2 -0.06 0.02 -0.00 -0.04 1.46 1.37 1xa6A1 LYS 416 HG3 -0.08 -0.06 -0.09 -0.04 1.46 1.19 1xa6A1 LYS 416 HD2 -0.04 0.01 -0.03 -0.04 1.69 1.59 1xa6A1 LYS 416 HD3 -0.05 -0.08 -0.08 -0.04 1.68 1.44 1xa6A1 LYS 416 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.88 1xa6A1 LYS 416 HE3 -0.03 0.04 -0.05 -0.04 2.99 2.91 1xa6A1 ASP 417 H -0.09 0.31 -0.04 -0.55 8.40 8.03 1xa6A1 ASP 417 HA -0.03 0.15 0.81 -0.75 4.63 4.81 1xa6A1 ASP 417 HB2 -0.01 0.09 0.09 -0.04 2.71 2.84 1xa6A1 ASP 417 HB3 0.02 0.09 0.13 -0.04 2.70 2.91 1xa6A1 ASN 418 H -0.00 -0.01 0.24 -0.55 8.53 8.22 1xa6A1 ASN 418 HA 0.23 0.21 0.94 -0.75 4.76 5.38 1xa6A1 ASN 418 HB2 0.07 -0.27 0.20 -0.04 2.88 2.83 1xa6A1 ASN 418 HB3 0.05 0.25 -0.11 -0.04 2.79 2.94 1xa6A1 ASN 418 HD21 0.02 0.19 -0.05 -0.04 7.03 7.14 1xa6A1 ASN 418 HD22 0.01 0.30 0.10 -0.04 7.74 8.11 1xa6A1 PHE 419 H -0.06 0.10 0.13 -0.55 8.34 7.95 1xa6A1 PHE 419 HA 0.00 0.19 0.42 -0.75 4.62 4.47 1xa6A1 PHE 419 HB2 0.00 0.13 0.01 -0.04 3.15 3.25 1xa6A1 PHE 419 HB3 0.00 -0.02 0.19 -0.04 3.06 3.19 1xa6A1 PHE 419 HD2 -0.00 -0.11 -0.34 -0.04 7.28 6.79 1xa6A1 PHE 419 HE2 -0.00 0.03 -0.11 -0.04 7.38 7.26 1xa6A1 PHE 419 HZ -0.00 -0.00 -0.06 -0.04 7.32 7.22 1xa6A1 MET 420 H 0.10 0.04 -0.53 -0.55 8.47 7.53 1xa6A1 MET 420 HA 0.10 0.12 0.80 -0.75 4.52 4.78 1xa6A1 MET 420 HB2 0.08 0.03 -0.07 -0.04 2.15 2.16 1xa6A1 MET 420 HB3 0.12 0.03 -0.07 -0.04 2.03 2.07 1xa6A1 MET 420 HG2 0.11 0.14 -0.10 -0.04 2.63 2.73 1xa6A1 MET 420 HG3 0.07 0.06 -0.06 -0.04 2.56 2.59 1xa6A1 MET 420 HE3 0.09 0.03 -0.16 -0.04 2.10 2.02 1xa6A1 ASN 421 H 0.06 0.11 0.19 -0.55 8.53 8.34 1xa6A1 ASN 421 HA 0.03 0.26 0.75 -0.75 4.76 5.04 1xa6A1 ASN 421 HB2 0.01 -0.06 0.17 -0.04 2.88 2.96 1xa6A1 ASN 421 HB3 0.01 0.12 -0.15 -0.04 2.79 2.73 1xa6A1 ASN 421 HD21 0.03 0.04 -0.03 -0.04 7.03 7.03 1xa6A1 ASN 421 HD22 0.03 0.14 -0.10 -0.04 7.74 7.77 1xa6A1 ALA 422 H 0.01 0.20 0.12 -0.55 8.40 8.19 1xa6A1 ALA 422 HA 0.01 0.13 0.37 -0.75 4.34 4.10 1xa6A1 ALA 422 HB3 -0.01 0.04 0.16 -0.04 1.41 1.56 1xa6A1 GLU 423 H -0.00 0.15 0.04 -0.55 8.60 8.23 1xa6A1 GLU 423 HA -0.00 0.09 0.30 -0.75 4.29 3.92 1xa6A1 GLU 423 HB2 -0.01 0.02 0.08 -0.04 2.09 2.15 1xa6A1 GLU 423 HB3 0.00 -0.08 0.03 -0.04 1.99 1.90 1xa6A1 GLU 423 HG2 0.00 0.07 -0.40 -0.04 2.34 1.97 1xa6A1 GLU 423 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.27 1xa6A1 ASN 424 H 0.03 -0.11 -0.76 -0.55 8.53 7.13 1xa6A1 ASN 424 HA 0.03 0.05 0.38 -0.75 4.76 4.47 1xa6A1 ASN 424 HB2 0.05 0.03 0.11 -0.04 2.88 3.02 1xa6A1 ASN 424 HB3 0.06 -0.03 0.31 -0.04 2.79 3.08 1xa6A1 ASN 424 HD21 0.06 0.03 0.01 -0.04 7.03 7.09 1xa6A1 ASN 424 HD22 0.05 -0.04 0.07 -0.04 7.74 7.78 1xa6A1 LEU 425 H 0.07 0.86 0.25 -0.55 8.37 9.01 1xa6A1 LEU 425 HA 0.14 0.03 0.46 -0.75 4.35 4.22 1xa6A1 LEU 425 HB2 0.10 0.05 0.08 -0.04 1.64 1.82 1xa6A1 LEU 425 HB3 0.25 -0.03 -0.08 -0.04 1.64 1.74 1xa6A1 LEU 425 HG 0.14 -0.09 -0.02 -0.04 1.64 1.62 1xa6A1 LEU 425 HD13 0.15 -0.02 -0.21 -0.04 0.93 0.81 1xa6A1 LEU 425 HD23 0.35 0.03 -0.07 -0.04 0.89 1.16 1xa6A1 GLY 426 H 0.05 0.84 -0.11 -0.55 8.43 8.66 1xa6A1 GLY 426 HA2 0.04 -0.09 0.26 -0.51 4.01 3.70 1xa6A1 GLY 426 HA3 0.01 0.05 0.28 -0.51 4.01 3.84 1xa6A1 ILE 427 H 0.04 0.32 -1.02 -0.55 8.25 7.04 1xa6A1 ILE 427 HA 0.01 0.01 0.68 -0.75 4.18 4.12 1xa6A1 ILE 427 HB 0.01 0.25 0.30 -0.04 1.89 2.41 1xa6A1 ILE 427 HG12 0.00 -0.09 0.02 -0.04 1.49 1.38 1xa6A1 ILE 427 HG13 0.01 0.32 0.09 -0.04 1.21 1.59 1xa6A1 ILE 427 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1xa6A1 ILE 427 HD13 0.01 -0.04 0.03 -0.04 0.88 0.83 1xa6A1 VAL 428 H 0.00 0.19 0.19 -0.55 8.24 8.08 1xa6A1 VAL 428 HA -0.10 -0.01 0.36 -0.75 4.13 3.63 1xa6A1 VAL 428 HB -0.06 -0.04 0.17 -0.04 2.12 2.14 1xa6A1 VAL 428 HG13 0.04 -0.01 0.11 -0.04 0.97 1.06 1xa6A1 VAL 428 HG23 -0.45 0.08 0.04 -0.04 0.95 0.58 1xa6A1 PHE 429 H 0.07 0.33 -0.54 -0.55 8.34 7.65 1xa6A1 PHE 429 HA -0.09 0.19 0.98 -0.75 4.62 4.94 1xa6A1 PHE 429 HB2 -0.11 0.02 -0.09 -0.04 3.15 2.93 1xa6A1 PHE 429 HB3 -0.17 -0.04 -0.12 -0.04 3.06 2.69 1xa6A1 PHE 429 HD2 -0.22 -0.02 -0.08 -0.04 7.28 6.92 1xa6A1 PHE 429 HE2 -0.41 -0.02 -0.08 -0.04 7.38 6.84 1xa6A1 PHE 429 HZ -0.97 -0.02 -0.06 -0.04 7.32 6.22 1xa6A1 GLY 430 H 0.07 0.29 -0.07 -0.55 8.43 8.16 1xa6A1 GLY 430 HA2 0.01 -0.04 0.18 -0.51 4.01 3.64 1xa6A1 GLY 430 HA3 0.02 0.08 0.18 -0.51 4.01 3.78 1xa6A1 PRO 431 HA 0.03 -0.00 0.42 -0.51 4.44 4.38 1xa6A1 PRO 431 HB2 -0.02 0.07 -0.05 -0.04 2.28 2.24 1xa6A1 PRO 431 HB3 -0.00 -0.04 0.06 -0.04 2.02 1.99 1xa6A1 PRO 431 HG2 -0.01 0.02 0.01 -0.04 2.03 2.02 1xa6A1 PRO 431 HG3 0.02 -0.07 0.05 -0.04 2.03 1.98 1xa6A1 PRO 431 HD2 -0.02 0.27 -0.29 -0.04 3.68 3.60 1xa6A1 PRO 431 HD3 0.01 0.04 0.13 -0.04 3.65 3.80 1xa6A1 THR 432 H -0.01 0.45 -0.15 -0.55 8.28 8.02 1xa6A1 THR 432 HA -0.00 0.22 0.94 -0.75 4.39 4.80 1xa6A1 THR 432 HB 0.03 -0.02 0.03 -0.04 4.32 4.32 1xa6A1 THR 432 HG23 -0.07 0.01 0.01 -0.04 1.22 1.14 1xa6A1 LEU 433 H 0.03 0.60 0.04 -0.55 8.37 8.49 1xa6A1 LEU 433 HA -0.04 -0.00 0.49 -0.75 4.35 4.05 1xa6A1 LEU 433 HB2 -0.05 0.05 -0.10 -0.04 1.64 1.50 1xa6A1 LEU 433 HB3 -0.11 -0.08 0.11 -0.04 1.64 1.51 1xa6A1 LEU 433 HG 0.04 -0.00 -0.04 -0.04 1.64 1.59 1xa6A1 LEU 433 HD13 -0.35 -0.00 -0.04 -0.04 0.93 0.49 1xa6A1 LEU 433 HD23 -0.49 -0.01 -0.04 -0.04 0.89 0.31 1xa6A1 MET 434 H 0.01 0.32 -0.86 -0.55 8.47 7.39 1xa6A1 MET 434 HA 0.04 -0.01 0.61 -0.75 4.52 4.41 1xa6A1 MET 434 HB2 0.13 0.19 -0.08 -0.04 2.15 2.36 1xa6A1 MET 434 HB3 0.38 -0.10 -0.06 -0.04 2.03 2.21 1xa6A1 MET 434 HG2 0.08 0.03 -0.04 -0.04 2.63 2.66 1xa6A1 MET 434 HG3 -0.00 -0.05 -0.54 -0.04 2.56 1.93 1xa6A1 MET 434 HE3 -0.05 -0.01 -0.09 -0.04 2.10 1.91 1xa6A1 ARG 435 H -0.04 0.25 0.09 -0.55 8.46 8.21 1xa6A1 ARG 435 HA -0.09 0.18 0.64 -0.75 4.34 4.31 1xa6A1 ARG 435 HB2 -0.25 -0.11 -0.10 -0.04 1.90 1.39 1xa6A1 ARG 435 HB3 -0.03 0.04 0.01 -0.04 1.80 1.78 1xa6A1 ARG 435 HG2 -0.04 0.22 0.12 -0.04 1.67 1.92 1xa6A1 ARG 435 HG3 -0.10 -0.06 -0.57 -0.04 1.67 0.90 1xa6A1 ARG 435 HD2 -0.00 -0.07 -0.02 -0.04 3.22 3.09 1xa6A1 ARG 435 HD3 -0.04 0.07 -0.01 -0.04 3.22 3.20 1xa6A1 PRO 436 HA -1.08 0.14 0.64 -0.51 4.44 3.64 1xa6A1 PRO 436 HB2 -0.10 -0.07 0.02 -0.04 2.28 2.10 1xa6A1 PRO 436 HB3 -0.10 -0.04 0.07 -0.04 2.02 1.91 1xa6A1 PRO 436 HG2 -0.01 0.01 0.03 -0.04 2.03 2.02 1xa6A1 PRO 436 HG3 -0.03 0.06 -0.05 -0.04 2.03 1.97 1xa6A1 PRO 436 HD2 -0.09 0.12 0.20 -0.04 3.68 3.86 1xa6A1 PRO 436 HD3 -0.10 0.26 0.15 -0.04 3.65 3.92 1xa6A1 PRO 437 HA -0.03 0.08 0.40 -0.51 4.44 4.39 1xa6A1 PRO 437 HB2 0.03 0.10 0.00 -0.04 2.28 2.37 1xa6A1 PRO 437 HB3 0.08 -0.00 0.10 -0.04 2.02 2.15 1xa6A1 PRO 437 HG2 0.03 -0.00 0.04 -0.04 2.03 2.06 1xa6A1 PRO 437 HG3 0.10 0.04 0.05 -0.04 2.03 2.18 1xa6A1 PRO 437 HD2 -0.06 0.02 0.21 -0.04 3.68 3.81 1xa6A1 PRO 437 HD3 0.00 0.17 0.22 -0.04 3.65 4.00 1xa6A1 GLU 438 H -0.03 -0.04 -0.35 -0.55 8.60 7.64 1xa6A1 GLU 438 HA -0.03 -0.12 0.21 -0.75 4.29 3.60 1xa6A1 GLU 438 HB2 -0.03 0.18 -0.28 -0.04 2.09 1.92 1xa6A1 GLU 438 HB3 -0.05 0.23 0.21 -0.04 1.99 2.34 1xa6A1 GLU 438 HG2 -0.07 -0.15 0.18 -0.04 2.34 2.25 1xa6A1 GLU 438 HG3 -0.04 -0.09 0.13 -0.04 2.34 2.29 1xa6A1 ASP 439 H -0.07 0.14 0.16 -0.55 8.40 8.08 1xa6A1 ASP 439 HA -0.11 0.02 0.35 -0.75 4.63 4.14 1xa6A1 ASP 439 HB2 -0.12 0.25 -0.33 -0.04 2.71 2.47 1xa6A1 ASP 439 HB3 -0.11 0.01 0.23 -0.04 2.70 2.78 1xa6A1 SER 440 H -0.03 -0.10 -0.31 -0.55 8.46 7.48 1xa6A1 SER 440 HA -0.01 0.19 0.47 -0.75 4.49 4.38 1xa6A1 SER 440 HB2 0.01 0.18 -0.19 -0.04 3.95 3.90 1xa6A1 SER 440 HB3 0.02 -0.04 -0.14 -0.04 3.93 3.73 1xa6A1 THR 441 H -0.02 0.08 0.04 -0.55 8.28 7.83 1xa6A1 THR 441 HA -0.00 -0.09 0.47 -0.75 4.39 4.02 1xa6A1 THR 441 HB -0.02 0.08 0.01 -0.04 4.32 4.34 1xa6A1 THR 441 HG23 -0.02 -0.02 0.07 -0.04 1.22 1.20 1xa6A1 LEU 442 H 0.01 -0.29 0.22 -0.55 8.37 7.77 1xa6A1 LEU 442 HA 0.00 0.15 0.50 -0.75 4.35 4.25 1xa6A1 LEU 442 HB2 0.02 0.17 -0.28 -0.04 1.64 1.50 1xa6A1 LEU 442 HB3 0.04 -0.10 0.08 -0.04 1.64 1.62 1xa6A1 LEU 442 HG 0.03 0.03 0.07 -0.04 1.64 1.74 1xa6A1 LEU 442 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 1xa6A1 LEU 442 HD23 0.10 -0.01 -0.15 -0.04 0.89 0.79 1xa6A1 THR 443 H 0.06 0.33 0.22 -0.55 8.28 8.34 1xa6A1 THR 443 HA 0.42 0.19 0.65 -0.75 4.39 4.89 1xa6A1 THR 443 HB 0.07 0.05 0.06 -0.04 4.32 4.46 1xa6A1 THR 443 HG23 0.09 0.02 -0.01 -0.04 1.22 1.27 1xa6A1 THR 444 H 0.03 -0.19 -0.04 -0.55 8.28 7.53 1xa6A1 THR 444 HA 0.08 0.14 0.32 -0.75 4.39 4.18 1xa6A1 THR 444 HB 0.03 0.02 0.06 -0.04 4.32 4.39 1xa6A1 THR 444 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.08 1xa6A1 LEU 445 H -0.10 0.17 -0.47 -0.55 8.37 7.42 1xa6A1 LEU 445 HA -0.03 0.14 0.58 -0.75 4.35 4.28 1xa6A1 LEU 445 HB2 -0.33 0.10 0.01 -0.04 1.64 1.37 1xa6A1 LEU 445 HB3 -0.13 0.05 0.05 -0.04 1.64 1.57 1xa6A1 LEU 445 HG -0.08 -0.12 -0.05 -0.04 1.64 1.35 1xa6A1 LEU 445 HD13 -0.08 0.03 -0.01 -0.04 0.93 0.82 1xa6A1 LEU 445 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.77 1xa6A1 HIS 446 H -0.10 0.18 -0.29 -0.55 8.41 7.66 1xa6A1 HIS 446 HA 0.08 0.10 0.53 -0.75 4.63 4.58 1xa6A1 HIS 446 HB2 0.02 0.08 0.16 -0.04 3.26 3.48 1xa6A1 HIS 446 HB3 0.05 -0.00 0.19 -0.04 3.20 3.39 1xa6A1 HIS 446 HD2 0.04 0.03 -0.00 -0.04 6.97 6.99 1xa6A1 HIS 446 HE1 0.02 0.00 -0.00 -0.04 7.75 7.72 1xa6A1 ASP 447 H 0.09 0.07 -0.82 -0.55 8.40 7.19 1xa6A1 ASP 447 HA 0.07 0.16 0.89 -0.75 4.63 5.00 1xa6A1 ASP 447 HB2 0.11 0.13 0.05 -0.04 2.71 2.96 1xa6A1 ASP 447 HB3 0.02 -0.02 -0.06 -0.04 2.70 2.60 1xa6A1 MET 448 H 0.10 0.26 0.03 -0.55 8.47 8.32 1xa6A1 MET 448 HA 0.12 0.06 0.31 -0.75 4.52 4.25 1xa6A1 MET 448 HB2 0.06 0.03 0.16 -0.04 2.15 2.36 1xa6A1 MET 448 HB3 0.06 0.10 0.12 -0.04 2.03 2.27 1xa6A1 MET 448 HG2 0.03 0.00 -0.01 -0.04 2.63 2.61 1xa6A1 MET 448 HG3 0.04 -0.00 -0.32 -0.04 2.56 2.23 1xa6A1 MET 448 HE3 0.02 0.01 0.02 -0.04 2.10 2.11 1xa6A1 ARG 449 H 0.16 0.07 -0.74 -0.55 8.46 7.40 1xa6A1 ARG 449 HA 0.02 0.05 0.37 -0.75 4.34 4.02 1xa6A1 ARG 449 HB2 0.16 0.01 0.02 -0.04 1.90 2.04 1xa6A1 ARG 449 HB3 -0.18 0.00 -0.03 -0.04 1.80 1.55 1xa6A1 ARG 449 HG2 0.06 -0.00 -0.02 -0.04 1.67 1.66 1xa6A1 ARG 449 HG3 0.06 0.03 -0.02 -0.04 1.67 1.71 1xa6A1 ARG 449 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 1xa6A1 ARG 449 HD3 -0.06 -0.01 -0.02 -0.04 3.22 3.09 1xa6A1 TYR 450 H 0.54 0.20 0.01 -0.55 8.29 8.50 1xa6A1 TYR 450 HA -0.02 -0.04 0.36 -0.75 4.56 4.11 1xa6A1 TYR 450 HB2 -0.03 0.08 0.08 -0.04 3.06 3.15 1xa6A1 TYR 450 HB3 -0.03 -0.04 0.11 -0.04 2.98 2.98 1xa6A1 TYR 450 HD2 0.01 0.02 0.04 -0.04 7.15 7.18 1xa6A1 TYR 450 HE2 0.02 0.07 0.07 -0.04 6.85 6.97 1xa6A1 GLN 451 H 0.11 0.31 -0.60 -0.55 8.47 7.75 1xa6A1 GLN 451 HA -0.01 0.01 0.31 -0.75 4.36 3.92 1xa6A1 GLN 451 HB2 0.07 0.29 0.10 -0.04 2.15 2.56 1xa6A1 GLN 451 HB3 0.06 0.03 -0.20 -0.04 2.02 1.87 1xa6A1 GLN 451 HG2 0.12 -0.01 -0.14 -0.04 2.40 2.34 1xa6A1 GLN 451 HG3 0.10 -0.08 -0.18 -0.04 2.39 2.19 1xa6A1 GLN 451 HE21 0.09 0.05 -0.08 -0.04 6.97 6.99 1xa6A1 GLN 451 HE22 0.09 0.03 -0.53 -0.04 7.69 7.24 1xa6A1 LYS 452 H 0.02 0.42 0.07 -0.55 8.42 8.38 1xa6A1 LYS 452 HA 0.00 0.24 0.59 -0.75 4.32 4.40 1xa6A1 LYS 452 HB2 -0.01 0.07 0.16 -0.04 1.87 2.05 1xa6A1 LYS 452 HB3 -0.00 -0.10 -0.14 -0.04 1.79 1.50 1xa6A1 LYS 452 HG2 0.01 0.16 0.37 -0.04 1.46 1.95 1xa6A1 LYS 452 HG3 0.02 -0.01 0.20 -0.04 1.46 1.62 1xa6A1 LYS 452 HD2 0.00 -0.04 0.05 -0.04 1.69 1.67 1xa6A1 LYS 452 HD3 -0.00 -0.07 0.05 -0.04 1.68 1.62 1xa6A1 LYS 452 HE2 -0.00 0.07 0.04 -0.04 2.99 3.06 1xa6A1 LYS 452 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 1xa6A1 LEU 453 H -0.03 0.30 -0.48 -0.55 8.37 7.61 1xa6A1 LEU 453 HA -0.05 -0.06 0.37 -0.75 4.35 3.86 1xa6A1 LEU 453 HB2 -0.12 -0.03 0.04 -0.04 1.64 1.49 1xa6A1 LEU 453 HB3 -0.04 0.20 0.27 -0.04 1.64 2.03 1xa6A1 LEU 453 HG -0.04 -0.01 -0.21 -0.04 1.64 1.34 1xa6A1 LEU 453 HD13 -0.06 -0.03 -0.00 -0.04 0.93 0.80 1xa6A1 LEU 453 HD23 -0.07 -0.02 0.07 -0.04 0.89 0.83 1xa6A1 ILE 454 H -0.03 0.79 0.16 -0.55 8.25 8.62 1xa6A1 ILE 454 HA -0.09 -0.09 0.34 -0.75 4.18 3.59 1xa6A1 ILE 454 HB -0.13 0.15 0.20 -0.04 1.89 2.07 1xa6A1 ILE 454 HG12 -0.01 0.33 0.15 -0.04 1.49 1.91 1xa6A1 ILE 454 HG13 -0.09 -0.04 -0.08 -0.04 1.21 0.96 1xa6A1 ILE 454 HG23 -0.42 -0.02 -0.14 -0.04 0.93 0.31 1xa6A1 ILE 454 HD13 -0.02 -0.04 0.12 -0.04 0.88 0.90 1xa6A1 VAL 455 H -0.08 0.55 -0.15 -0.55 8.24 8.01 1xa6A1 VAL 455 HA -0.12 0.02 0.31 -0.75 4.13 3.59 1xa6A1 VAL 455 HB -0.01 0.15 0.21 -0.04 2.12 2.42 1xa6A1 VAL 455 HG13 -0.03 -0.03 -0.20 -0.04 0.97 0.67 1xa6A1 VAL 455 HG23 -0.04 0.05 -0.06 -0.04 0.95 0.86 1xa6A1 GLN 456 H -0.03 0.69 0.01 -0.55 8.47 8.59 1xa6A1 GLN 456 HA -0.02 -0.10 0.29 -0.75 4.36 3.78 1xa6A1 GLN 456 HB2 -0.01 0.05 0.03 -0.04 2.15 2.17 1xa6A1 GLN 456 HB3 -0.03 0.23 0.23 -0.04 2.02 2.40 1xa6A1 GLN 456 HG2 -0.02 -0.01 -0.30 -0.04 2.40 2.03 1xa6A1 GLN 456 HG3 -0.01 -0.27 -0.35 -0.04 2.39 1.72 1xa6A1 GLN 456 HE21 -0.03 0.02 -0.02 -0.04 6.97 6.90 1xa6A1 GLN 456 HE22 -0.03 -0.01 -0.08 -0.04 7.69 7.53 1xa6A1 ILE 457 H -0.05 0.85 -0.13 -0.55 8.25 8.37 1xa6A1 ILE 457 HA -0.04 -0.11 0.40 -0.75 4.18 3.68 1xa6A1 ILE 457 HB -0.07 0.27 0.10 -0.04 1.89 2.15 1xa6A1 ILE 457 HG12 -0.03 -0.10 -0.02 -0.04 1.49 1.30 1xa6A1 ILE 457 HG13 -0.04 0.18 -0.15 -0.04 1.21 1.15 1xa6A1 ILE 457 HG23 -0.05 -0.03 -0.17 -0.04 0.93 0.64 1xa6A1 ILE 457 HD13 -0.02 -0.03 -0.09 -0.04 0.88 0.70 1xa6A1 LEU 458 H -0.08 0.72 -0.07 -0.55 8.37 8.38 1xa6A1 LEU 458 HA -0.09 -0.01 0.31 -0.75 4.35 3.81 1xa6A1 LEU 458 HB2 -0.07 0.13 0.10 -0.04 1.64 1.76 1xa6A1 LEU 458 HB3 0.05 -0.02 -0.05 -0.04 1.64 1.58 1xa6A1 LEU 458 HG -0.16 0.21 -0.07 -0.04 1.64 1.59 1xa6A1 LEU 458 HD13 -0.20 -0.02 -0.13 -0.04 0.93 0.54 1xa6A1 LEU 458 HD23 -0.12 -0.03 -0.10 -0.04 0.89 0.61 1xa6A1 ILE 459 H -0.05 0.55 -0.17 -0.55 8.25 8.03 1xa6A1 ILE 459 HA -0.03 0.06 0.42 -0.75 4.18 3.87 1xa6A1 ILE 459 HB -0.03 -0.03 0.05 -0.04 1.89 1.83 1xa6A1 ILE 459 HG12 -0.10 -0.01 -0.08 -0.04 1.49 1.26 1xa6A1 ILE 459 HG13 -0.06 0.61 0.02 -0.04 1.21 1.74 1xa6A1 ILE 459 HG23 -0.04 -0.04 -0.08 -0.04 0.93 0.73 1xa6A1 ILE 459 HD13 -0.03 -0.05 -0.21 -0.04 0.88 0.55 1xa6A1 GLU 460 H -0.04 0.49 -0.18 -0.55 8.60 8.33 1xa6A1 GLU 460 HA -0.03 -0.02 0.54 -0.75 4.29 4.03 1xa6A1 GLU 460 HB2 -0.03 0.17 0.24 -0.04 2.09 2.42 1xa6A1 GLU 460 HB3 -0.03 -0.01 0.09 -0.04 1.99 2.00 1xa6A1 GLU 460 HG2 -0.02 -0.00 0.05 -0.04 2.34 2.32 1xa6A1 GLU 460 HG3 -0.02 -0.12 0.08 -0.04 2.34 2.24 1xa6A1 ASN 461 H -0.05 0.55 0.05 -0.55 8.53 8.54 1xa6A1 ASN 461 HA -0.05 0.07 0.43 -0.75 4.76 4.46 1xa6A1 ASN 461 HB2 -0.09 0.05 0.07 -0.04 2.88 2.87 1xa6A1 ASN 461 HB3 -0.07 -0.03 0.07 -0.04 2.79 2.72 1xa6A1 ASN 461 HD21 -0.03 -0.05 -0.00 -0.04 7.03 6.90 1xa6A1 ASN 461 HD22 -0.04 0.02 -0.01 -0.04 7.74 7.66 1xa6A1 GLU 462 H -0.03 0.33 -1.17 -0.55 8.60 7.19 1xa6A1 GLU 462 HA 0.03 0.17 0.39 -0.75 4.29 4.12 1xa6A1 GLU 462 HB2 0.02 0.13 0.14 -0.04 2.09 2.35 1xa6A1 GLU 462 HB3 0.00 -0.10 0.15 -0.04 1.99 2.00 1xa6A1 GLU 462 HG2 0.21 0.03 0.10 -0.04 2.34 2.63 1xa6A1 GLU 462 HG3 0.01 0.04 0.20 -0.04 2.34 2.54 1xa6A1 ASP 463 H -0.01 0.16 -0.10 -0.55 8.40 7.91 1xa6A1 ASP 463 HA 0.04 0.10 0.62 -0.75 4.63 4.64 1xa6A1 ASP 463 HB2 0.00 -0.02 0.12 -0.04 2.71 2.78 1xa6A1 ASP 463 HB3 -0.01 -0.01 0.22 -0.04 2.70 2.86 1xa6A1 VAL 464 H -0.09 0.10 0.19 -0.55 8.24 7.89 1xa6A1 VAL 464 HA -0.06 0.05 0.47 -0.75 4.13 3.84 1xa6A1 VAL 464 HB -0.11 0.15 -0.07 -0.04 2.12 2.05 1xa6A1 VAL 464 HG13 -0.09 -0.03 -0.02 -0.04 0.97 0.79 1xa6A1 VAL 464 HG23 -0.05 -0.05 -0.33 -0.04 0.95 0.47 1xa6A1 LEU 465 H -0.25 0.34 0.25 -0.55 8.37 8.16 1xa6A1 LEU 465 HA -0.18 0.12 0.72 -0.75 4.35 4.26 1xa6A1 LEU 465 HB2 -1.05 0.11 0.12 -0.04 1.64 0.77 1xa6A1 LEU 465 HB3 -0.54 -0.02 0.02 -0.04 1.64 1.07 1xa6A1 LEU 465 HG -0.22 0.00 -0.06 -0.04 1.64 1.33 1xa6A1 LEU 465 HD13 -0.22 0.00 -0.09 -0.04 0.93 0.57 1xa6A1 LEU 465 HD23 -0.06 -0.00 -0.05 -0.04 0.89 0.73 1xa6A1 PHE 466 H -0.12 0.15 0.13 -0.55 8.34 7.96 1xa6A1 PHE 466 HA 0.12 0.11 0.17 -0.75 4.62 4.27 1xa6A1 PHE 466 HB2 0.07 -0.03 0.01 -0.04 3.15 3.15 1xa6A1 PHE 466 HB3 0.20 0.14 0.05 -0.04 3.06 3.41 1xa6A1 PHE 466 HD2 -0.29 0.02 -0.06 -0.04 7.28 6.92 1xa6A1 PHE 466 HE2 -0.16 0.04 -0.04 -0.04 7.38 7.19 1xa6A1 PHE 466 HZ -0.13 -0.01 -0.13 -0.04 7.32 7.00