============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. HIS 8 0.900 6.520 95.076 83.911 -99.200 -91.000 HIS 18 0.900 3.162 88.150 92.882 -99.200 -91.000 PHE 30 1.000 8.337 53.118 101.053 -99.200 -91.000 TYR 31 0.840 16.747 60.243 99.067 -99.200 -91.000 PHE 34 1.000 12.189 50.502 96.459 -99.200 -91.000 PHE 54 1.000 14.649 78.234 85.982 -99.200 -91.000 PHE 59 1.000 10.413 82.789 78.501 -99.200 -91.000 TYR 62 0.840 7.661 78.944 73.111 -99.200 -91.000 HIS 73 0.900 5.314 64.885 48.604 -99.200 -91.000 HIS 80 0.900 -4.765 57.916 53.910 -99.200 -91.000 TYR 81 0.840 -5.990 62.195 60.838 -99.200 -91.000 PHE 102 1.000 -21.884 69.998 86.291 -99.200 -91.000 PHE 118 1.000 -5.642 87.693 83.413 -99.200 -91.000 TYR 120 0.840 -11.913 83.005 86.285 -99.200 -91.000 TYR 148 0.840 -13.328 88.326 85.418 -99.200 -91.000 PHE 157 1.000 -0.006 78.087 86.803 -99.200 -91.000 PHE 187 1.000 -9.698 76.179 71.891 -99.200 -91.000 PHE 191 1.000 -12.706 72.840 67.690 -99.200 -91.000 PHE 195 1.000 -11.559 68.385 72.068 -99.200 -91.000 PHE 198 1.000 -9.612 62.115 67.000 -99.200 -91.000 HIS 199 0.900 -11.264 61.874 74.969 -99.200 -91.000 PHE 217 1.000 -5.325 51.323 72.012 -99.200 -91.000 TRP 218 1.040 0.900 47.984 75.580 -99.200 -91.000 TRP6 218 1.020 0.416 50.283 75.358 -99.200 -91.000 PHE 233 1.000 9.683 58.681 63.581 -99.200 -91.000 TYR 235 0.840 7.881 63.886 66.347 -99.200 -91.000 TYR 238 0.840 4.570 66.699 68.110 -99.200 -91.000 HIS 243 0.900 6.335 76.747 59.528 -99.200 -91.000 TRP 246 1.040 4.011 70.670 60.698 -99.200 -91.000 TRP6 246 1.020 3.920 69.008 59.013 -99.200 -91.000 PHE 247 1.000 -0.308 75.075 65.499 -99.200 -91.000 PHE 259 1.000 -16.204 69.475 64.683 -99.200 -91.000 TYR 269 0.840 -0.170 82.684 63.768 -99.200 -91.000 HIS 272 0.900 1.869 81.291 75.628 -99.200 -91.000 PHE 274 1.000 7.937 82.253 83.916 -99.200 -91.000 TYR 278 0.840 0.679 89.845 76.057 -99.200 -91.000 TYR 279 0.840 5.754 84.043 77.081 -99.200 -91.000 PHE 295 1.000 -7.853 70.745 68.650 -99.200 -91.000 TYR 312 0.840 10.704 54.962 51.891 -99.200 -91.000 TYR 325 0.840 -2.244 60.205 75.089 -99.200 -91.000 PHE 331 1.000 5.806 55.319 61.848 -99.200 -91.000 TYR 333 0.840 3.941 50.891 53.322 -99.200 -91.000 TYR 335 0.840 7.055 48.008 50.633 -99.200 -91.000 TYR 349 0.840 8.069 69.436 56.088 -99.200 -91.000 PHE 362 1.000 16.639 57.133 63.257 -99.200 -91.000 TYR 367 0.840 3.919 44.582 68.006 -99.200 -91.000 PHE 372 1.000 1.512 54.558 71.583 -99.200 -91.000 PHE 377 1.000 3.380 47.219 72.670 -99.200 -91.000 HIS 383 0.900 -5.476 32.513 79.122 -99.200 -91.000 PHE 385 1.000 -6.349 35.256 73.960 -99.200 -91.000 HIS 388 0.900 1.042 40.794 81.659 -99.200 -91.000 PHE 391 1.000 6.052 53.311 84.095 -99.200 -91.000 TYR 397 0.840 13.199 49.485 91.155 -99.200 -91.000 TRP 402 1.040 12.857 62.130 95.165 -99.200 -91.000 TRP6 402 1.020 13.852 64.043 96.140 -99.200 -91.000 HIS 412 0.900 4.547 57.791 95.104 -99.200 -91.000 HIS 418 0.900 -3.582 48.824 90.402 -99.200 -91.000 TRP 421 1.040 -0.128 44.048 87.734 -99.200 -91.000 TRP6 421 1.020 -0.976 42.267 86.438 -99.200 -91.000 HIS 422 0.900 0.089 45.092 83.622 -99.200 -91.000 TYR 428 0.840 3.312 43.273 92.799 -99.200 -91.000 PHE 431 1.000 7.551 48.512 93.872 -99.200 -91.000 TYR 445 0.840 -4.051 45.709 99.963 -99.200 -91.000 TYR 449 0.840 1.759 38.247 89.343 -99.200 -91.000 HIS 454 0.900 -8.686 35.183 87.823 -99.200 -91.000 TRP 456 1.040 -4.374 42.699 82.442 -99.200 -91.000 TRP6 456 1.020 -3.088 41.035 81.361 -99.200 -91.000 TYR 457 0.840 -5.834 36.028 83.124 -99.200 -91.000 PHE 460 1.000 -7.567 41.773 78.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xr6A1 GLY 1 HA2 0.06 0.10 0.01 -0.51 4.01 3.67 1xr6A1 GLY 1 HA3 0.29 -0.05 -0.08 -0.51 4.01 3.67 1xr6A1 GLN 2 H -0.03 0.36 0.08 -0.55 8.47 8.33 1xr6A1 GLN 2 HA 0.05 0.18 0.72 -0.75 4.36 4.55 1xr6A1 GLN 2 HB2 0.02 -0.10 -0.12 -0.04 2.15 1.92 1xr6A1 GLN 2 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 1xr6A1 GLN 2 HG2 0.01 -0.07 -0.06 -0.04 2.40 2.24 1xr6A1 GLN 2 HG3 0.01 -0.01 -0.48 -0.04 2.39 1.86 1xr6A1 GLN 2 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.92 1xr6A1 GLN 2 HE22 0.01 -0.05 -0.05 -0.04 7.69 7.56 1xr6A1 ILE 3 H 0.02 0.26 0.07 -0.55 8.25 8.05 1xr6A1 ILE 3 HA -0.05 0.15 0.71 -0.75 4.18 4.24 1xr6A1 ILE 3 HB 0.01 0.01 0.13 -0.04 1.89 2.01 1xr6A1 ILE 3 HG12 0.04 -0.03 -0.06 -0.04 1.49 1.40 1xr6A1 ILE 3 HG13 -0.00 0.00 -0.02 -0.04 1.21 1.15 1xr6A1 ILE 3 HG23 0.01 -0.01 -0.20 -0.04 0.93 0.69 1xr6A1 ILE 3 HD13 0.17 0.01 0.00 -0.04 0.88 1.02 1xr6A1 LYS 4 H -0.02 0.51 0.43 -0.55 8.42 8.79 1xr6A1 LYS 4 HA 0.00 0.15 0.81 -0.75 4.32 4.53 1xr6A1 LYS 4 HB2 0.00 -0.05 0.03 -0.04 1.87 1.81 1xr6A1 LYS 4 HB3 0.01 0.01 0.03 -0.04 1.79 1.79 1xr6A1 LYS 4 HG2 0.01 0.03 -0.08 -0.04 1.46 1.37 1xr6A1 LYS 4 HG3 -0.01 0.00 0.06 -0.04 1.46 1.47 1xr6A1 LYS 4 HD2 -0.00 -0.03 -0.10 -0.04 1.69 1.52 1xr6A1 LYS 4 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 1xr6A1 LYS 4 HE2 0.01 0.02 -0.23 -0.04 2.99 2.75 1xr6A1 LYS 4 HE3 -0.00 -0.02 -0.11 -0.04 2.99 2.83 1xr6A1 ILE 5 H -0.00 0.28 0.26 -0.55 8.25 8.24 1xr6A1 ILE 5 HA 0.02 0.16 0.84 -0.75 4.18 4.44 1xr6A1 ILE 5 HB -0.02 -0.08 0.12 -0.04 1.89 1.87 1xr6A1 ILE 5 HG12 0.01 -0.06 -0.37 -0.04 1.49 1.02 1xr6A1 ILE 5 HG13 0.04 0.01 -0.09 -0.04 1.21 1.13 1xr6A1 ILE 5 HG23 0.10 0.01 -0.19 -0.04 0.93 0.81 1xr6A1 ILE 5 HD13 0.03 0.05 -0.01 -0.04 0.88 0.91 1xr6A1 SER 6 H 0.03 0.22 0.05 -0.55 8.46 8.21 1xr6A1 SER 6 HA 0.06 0.27 0.79 -0.75 4.49 4.85 1xr6A1 SER 6 HB2 -0.03 0.03 -0.18 -0.04 3.95 3.73 1xr6A1 SER 6 HB3 -0.04 -0.02 0.09 -0.04 3.93 3.92 1xr6A1 LYS 7 H 0.12 0.70 0.26 -0.55 8.42 8.94 1xr6A1 LYS 7 HA 0.06 0.13 0.88 -0.75 4.32 4.64 1xr6A1 LYS 7 HB2 0.16 0.05 -0.05 -0.04 1.87 1.98 1xr6A1 LYS 7 HB3 0.09 -0.03 0.09 -0.04 1.79 1.90 1xr6A1 LYS 7 HG2 0.05 0.07 -0.07 -0.04 1.46 1.48 1xr6A1 LYS 7 HG3 0.08 -0.15 -0.46 -0.04 1.46 0.89 1xr6A1 LYS 7 HD2 0.09 0.03 -0.09 -0.04 1.69 1.67 1xr6A1 LYS 7 HD3 0.05 0.00 -0.03 -0.04 1.68 1.66 1xr6A1 LYS 7 HE2 0.05 -0.03 -0.05 -0.04 2.99 2.93 1xr6A1 LYS 7 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 1xr6A1 HIS 8 H 0.15 0.11 0.18 -0.55 8.41 8.30 1xr6A1 HIS 8 HA 0.03 0.29 0.75 -0.75 4.63 4.95 1xr6A1 HIS 8 HB2 0.01 0.04 0.19 -0.04 3.26 3.47 1xr6A1 HIS 8 HB3 0.01 -0.09 0.10 -0.04 3.20 3.18 1xr6A1 HIS 8 HD2 0.00 0.01 0.08 -0.04 6.97 7.02 1xr6A1 HIS 8 HE1 -0.00 0.01 0.07 -0.04 7.75 7.78 1xr6A1 ALA 9 H -0.31 0.51 0.16 -0.55 8.40 8.21 1xr6A1 ALA 9 HA 0.03 0.09 0.25 -0.75 4.34 3.96 1xr6A1 ALA 9 HB3 -0.05 -0.01 -0.29 -0.04 1.41 1.02 1xr6A1 ASN 10 H 0.31 0.05 -0.09 -0.55 8.53 8.26 1xr6A1 ASN 10 HA 0.05 0.21 0.48 -0.75 4.76 4.75 1xr6A1 ASN 10 HB2 0.14 -0.04 0.01 -0.04 2.88 2.95 1xr6A1 ASN 10 HB3 0.05 0.03 0.06 -0.04 2.79 2.89 1xr6A1 ASN 10 HD21 0.07 -0.18 0.08 -0.04 7.03 6.96 1xr6A1 ASN 10 HD22 0.07 0.47 0.08 -0.04 7.74 8.31 1xr6A1 GLU 11 H 0.12 0.24 -0.57 -0.55 8.60 7.83 1xr6A1 GLU 11 HA 0.01 0.10 0.60 -0.75 4.29 4.24 1xr6A1 GLU 11 HB2 0.06 -0.13 0.06 -0.04 2.09 2.04 1xr6A1 GLU 11 HB3 0.06 0.18 0.01 -0.04 1.99 2.20 1xr6A1 GLU 11 HG2 0.01 0.04 0.12 -0.04 2.34 2.47 1xr6A1 GLU 11 HG3 0.01 -0.03 0.07 -0.04 2.34 2.35 1xr6A1 CYS 12 H -0.04 0.42 -0.34 -0.55 8.50 7.99 1xr6A1 CYS 12 HA -0.12 0.16 0.77 -0.75 4.58 4.64 1xr6A1 CYS 12 HB2 -0.40 0.03 0.06 -0.04 2.97 2.61 1xr6A1 CYS 12 HB3 -0.52 -0.01 0.11 -0.04 2.97 2.51 1xr6A1 GLY 13 H -0.05 0.16 -0.26 -0.55 8.43 7.74 1xr6A1 GLY 13 HA2 -0.03 -0.00 0.24 -0.51 4.01 3.71 1xr6A1 GLY 13 HA3 -0.07 0.06 0.26 -0.51 4.01 3.75 1xr6A1 LEU 14 H -0.04 0.30 -0.07 -0.55 8.37 8.02 1xr6A1 LEU 14 HA 0.02 0.19 0.87 -0.75 4.35 4.68 1xr6A1 LEU 14 HB2 -0.11 -0.05 -0.14 -0.04 1.64 1.30 1xr6A1 LEU 14 HB3 -0.13 0.04 -0.07 -0.04 1.64 1.43 1xr6A1 LEU 14 HG -0.23 0.13 -0.56 -0.04 1.64 0.94 1xr6A1 LEU 14 HD13 -0.36 -0.03 -0.08 -0.04 0.93 0.42 1xr6A1 LEU 14 HD23 -0.52 -0.01 -0.01 -0.04 0.89 0.32 1xr6A1 PRO 15 HA 0.04 0.03 0.57 -0.51 4.44 4.57 1xr6A1 PRO 15 HB2 0.04 0.18 -0.07 -0.04 2.28 2.38 1xr6A1 PRO 15 HB3 0.06 0.02 0.06 -0.04 2.02 2.12 1xr6A1 PRO 15 HG2 0.22 -0.00 -0.08 -0.04 2.03 2.12 1xr6A1 PRO 15 HG3 0.18 0.03 0.03 -0.04 2.03 2.22 1xr6A1 PRO 15 HD2 0.21 0.10 0.17 -0.04 3.68 4.11 1xr6A1 PRO 15 HD3 0.21 0.19 0.15 -0.04 3.65 4.16 1xr6A1 THR 16 H -0.01 0.07 0.13 -0.55 8.28 7.92 1xr6A1 THR 16 HA -0.11 0.17 0.72 -0.75 4.39 4.41 1xr6A1 THR 16 HB -0.10 -0.02 0.11 -0.04 4.32 4.27 1xr6A1 THR 16 HG23 -0.21 0.00 -0.24 -0.04 1.22 0.73 1xr6A1 ILE 17 H -0.15 0.65 0.21 -0.55 8.25 8.42 1xr6A1 ILE 17 HA -0.14 0.13 0.73 -0.75 4.18 4.14 1xr6A1 ILE 17 HB -0.11 -0.11 0.04 -0.04 1.89 1.66 1xr6A1 ILE 17 HG12 -0.04 0.14 -0.08 -0.04 1.49 1.47 1xr6A1 ILE 17 HG13 -0.02 -0.01 -0.08 -0.04 1.21 1.06 1xr6A1 ILE 17 HG23 -0.02 0.00 -0.12 -0.04 0.93 0.75 1xr6A1 ILE 17 HD13 0.10 0.00 -0.20 -0.04 0.88 0.73 1xr6A1 HIS 18 H 0.01 0.20 0.07 -0.55 8.41 8.15 1xr6A1 HIS 18 HA -0.01 0.10 0.85 -0.75 4.63 4.82 1xr6A1 HIS 18 HB2 0.04 0.01 0.13 -0.04 3.26 3.39 1xr6A1 HIS 18 HB3 0.03 0.04 -0.03 -0.04 3.20 3.19 1xr6A1 HIS 18 HD2 0.02 0.03 -0.01 -0.04 6.97 6.97 1xr6A1 HIS 18 HE1 0.01 -0.03 -0.07 -0.04 7.75 7.61 1xr6A1 THR 19 H 0.04 0.13 0.15 -0.55 8.28 8.05 1xr6A1 THR 19 HA 0.15 0.16 0.64 -0.75 4.39 4.58 1xr6A1 THR 19 HB 0.00 -0.04 0.07 -0.04 4.32 4.32 1xr6A1 THR 19 HG23 -0.01 -0.01 0.06 -0.04 1.22 1.22 1xr6A1 PRO 20 HA 0.07 0.03 0.66 -0.51 4.44 4.69 1xr6A1 PRO 20 HB2 0.07 0.04 0.07 -0.04 2.28 2.41 1xr6A1 PRO 20 HB3 0.07 0.04 0.15 -0.04 2.02 2.24 1xr6A1 PRO 20 HG2 0.13 0.03 0.19 -0.04 2.03 2.33 1xr6A1 PRO 20 HG3 0.10 0.04 0.14 -0.04 2.03 2.26 1xr6A1 PRO 20 HD2 0.23 0.04 0.31 -0.04 3.68 4.22 1xr6A1 PRO 20 HD3 0.18 0.21 0.25 -0.04 3.65 4.25 1xr6A1 SER 21 H 0.05 0.14 0.16 -0.55 8.46 8.26 1xr6A1 SER 21 HA 0.08 0.30 0.70 -0.75 4.49 4.81 1xr6A1 SER 21 HB2 0.04 -0.04 0.10 -0.04 3.95 4.01 1xr6A1 SER 21 HB3 0.06 0.05 0.02 -0.04 3.93 4.02 1xr6A1 LYS 22 H 0.04 0.16 -0.27 -0.55 8.42 7.80 1xr6A1 LYS 22 HA 0.02 0.14 0.90 -0.75 4.32 4.63 1xr6A1 LYS 22 HB2 0.03 -0.06 0.05 -0.04 1.87 1.85 1xr6A1 LYS 22 HB3 0.02 0.13 -0.03 -0.04 1.79 1.87 1xr6A1 LYS 22 HG2 0.02 0.05 -0.04 -0.04 1.46 1.45 1xr6A1 LYS 22 HG3 0.02 0.03 -0.51 -0.04 1.46 0.96 1xr6A1 LYS 22 HD2 0.02 0.03 -0.03 -0.04 1.69 1.68 1xr6A1 LYS 22 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 1xr6A1 LYS 22 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 1xr6A1 LYS 22 HE3 0.03 -0.13 0.02 -0.04 2.99 2.87 1xr6A1 THR 23 H 0.02 0.15 0.09 -0.55 8.28 7.99 1xr6A1 THR 23 HA 0.02 0.02 0.44 -0.75 4.39 4.11 1xr6A1 THR 23 HB -0.01 0.09 0.06 -0.04 4.32 4.42 1xr6A1 THR 23 HG23 0.04 0.04 -0.01 -0.04 1.22 1.25 1xr6A1 LYS 24 H 0.03 0.08 0.17 -0.55 8.42 8.15 1xr6A1 LYS 24 HA 0.05 0.20 0.78 -0.75 4.32 4.60 1xr6A1 LYS 24 HB2 0.03 -0.06 0.09 -0.04 1.87 1.89 1xr6A1 LYS 24 HB3 0.04 0.08 0.19 -0.04 1.79 2.06 1xr6A1 LYS 24 HG2 0.03 0.08 -0.04 -0.04 1.46 1.49 1xr6A1 LYS 24 HG3 0.02 -0.02 0.07 -0.04 1.46 1.48 1xr6A1 LYS 24 HD2 0.01 -0.02 0.03 -0.04 1.69 1.68 1xr6A1 LYS 24 HD3 0.02 -0.02 0.05 -0.04 1.68 1.69 1xr6A1 LYS 24 HE2 0.03 0.07 0.11 -0.04 2.99 3.16 1xr6A1 LYS 24 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 1xr6A1 LEU 25 H 0.05 -0.07 -0.11 -0.55 8.37 7.69 1xr6A1 LEU 25 HA 0.18 0.12 0.35 -0.75 4.35 4.25 1xr6A1 LEU 25 HB2 -0.02 -0.04 -0.01 -0.04 1.64 1.53 1xr6A1 LEU 25 HB3 0.14 0.05 -0.18 -0.04 1.64 1.60 1xr6A1 LEU 25 HG 0.02 -0.05 -0.15 -0.04 1.64 1.42 1xr6A1 LEU 25 HD13 -0.16 -0.01 -0.24 -0.04 0.93 0.48 1xr6A1 LEU 25 HD23 0.11 0.01 -0.24 -0.04 0.89 0.73 1xr6A1 GLN 26 H 0.32 0.35 0.30 -0.55 8.47 8.90 1xr6A1 GLN 26 HA 0.24 0.15 0.78 -0.75 4.36 4.78 1xr6A1 GLN 26 HB2 0.10 0.09 -0.11 -0.04 2.15 2.19 1xr6A1 GLN 26 HB3 0.05 -0.02 -0.04 -0.04 2.02 1.97 1xr6A1 GLN 26 HG2 0.01 -0.07 -0.02 -0.04 2.40 2.28 1xr6A1 GLN 26 HG3 -0.01 0.03 0.08 -0.04 2.39 2.45 1xr6A1 GLN 26 HE21 0.05 -0.03 -0.01 -0.04 6.97 6.94 1xr6A1 GLN 26 HE22 0.03 -0.01 0.05 -0.04 7.69 7.72 1xr6A1 PRO 27 HA -0.83 0.19 0.66 -0.51 4.44 3.95 1xr6A1 PRO 27 HB2 -0.48 -0.02 0.10 -0.04 2.28 1.84 1xr6A1 PRO 27 HB3 -1.22 0.05 0.15 -0.04 2.02 0.96 1xr6A1 PRO 27 HG2 -0.51 0.01 0.10 -0.04 2.03 1.59 1xr6A1 PRO 27 HG3 -1.05 0.06 0.10 -0.04 2.03 1.10 1xr6A1 PRO 27 HD2 -0.14 0.08 0.22 -0.04 3.68 3.80 1xr6A1 PRO 27 HD3 -0.02 0.14 0.16 -0.04 3.65 3.89 1xr6A1 SER 28 H -0.15 0.66 0.22 -0.55 8.46 8.64 1xr6A1 SER 28 HA -0.05 0.12 0.60 -0.75 4.49 4.40 1xr6A1 SER 28 HB2 0.03 -0.09 0.02 -0.04 3.95 3.87 1xr6A1 SER 28 HB3 0.10 0.03 -0.41 -0.04 3.93 3.61 1xr6A1 VAL 29 H -0.21 0.16 0.12 -0.55 8.24 7.76 1xr6A1 VAL 29 HA -0.19 0.13 0.49 -0.75 4.13 3.81 1xr6A1 VAL 29 HB -0.26 0.02 0.13 -0.04 2.12 1.97 1xr6A1 VAL 29 HG13 -0.97 0.01 -0.07 -0.04 0.97 -0.11 1xr6A1 VAL 29 HG23 -0.27 -0.01 0.08 -0.04 0.95 0.72 1xr6A1 PHE 30 H -0.10 0.11 -0.40 -0.55 8.34 7.41 1xr6A1 PHE 30 HA 0.04 0.18 0.82 -0.75 4.62 4.91 1xr6A1 PHE 30 HB2 0.08 0.24 -0.10 -0.04 3.15 3.34 1xr6A1 PHE 30 HB3 0.36 0.00 0.03 -0.04 3.06 3.40 1xr6A1 PHE 30 HD2 -0.01 0.12 -0.01 -0.04 7.28 7.34 1xr6A1 PHE 30 HE2 -0.05 0.09 0.01 -0.04 7.38 7.39 1xr6A1 PHE 30 HZ -0.05 0.03 -0.13 -0.04 7.32 7.14 1xr6A1 TYR 31 H 0.10 0.41 -0.25 -0.55 8.29 8.00 1xr6A1 TYR 31 HA -0.06 0.06 0.40 -0.75 4.56 4.21 1xr6A1 TYR 31 HB2 -0.27 0.08 0.24 -0.04 3.06 3.06 1xr6A1 TYR 31 HB3 -0.15 -0.07 0.11 -0.04 2.98 2.82 1xr6A1 TYR 31 HD2 -0.52 0.10 -0.03 -0.04 7.15 6.66 1xr6A1 TYR 31 HE2 -0.36 -0.02 -0.04 -0.04 6.85 6.39 1xr6A1 ASP 32 H 0.11 0.07 -0.20 -0.55 8.40 7.84 1xr6A1 ASP 32 HA -0.02 0.19 0.63 -0.75 4.63 4.67 1xr6A1 ASP 32 HB2 0.02 -0.01 -0.01 -0.04 2.71 2.67 1xr6A1 ASP 32 HB3 0.00 0.01 0.06 -0.04 2.70 2.73 1xr6A1 VAL 33 H 0.06 0.16 -0.45 -0.55 8.24 7.45 1xr6A1 VAL 33 HA -0.15 0.07 0.56 -0.75 4.13 3.86 1xr6A1 VAL 33 HB 0.10 0.05 0.08 -0.04 2.12 2.31 1xr6A1 VAL 33 HG13 -0.62 0.02 -0.15 -0.04 0.97 0.18 1xr6A1 VAL 33 HG23 0.03 -0.02 -0.02 -0.04 0.95 0.89 1xr6A1 PHE 34 H 0.12 0.38 -0.09 -0.55 8.34 8.20 1xr6A1 PHE 34 HA -0.14 0.14 0.87 -0.75 4.62 4.74 1xr6A1 PHE 34 HB2 0.01 0.06 -0.03 -0.04 3.15 3.16 1xr6A1 PHE 34 HB3 -0.04 0.02 -0.00 -0.04 3.06 2.99 1xr6A1 PHE 34 HD2 -0.26 0.04 -0.04 -0.04 7.28 6.97 1xr6A1 PHE 34 HE2 -0.22 -0.04 -0.08 -0.04 7.38 6.99 1xr6A1 PHE 34 HZ -0.45 0.05 -0.06 -0.04 7.32 6.82 1xr6A1 PRO 35 HA -0.01 0.15 0.58 -0.51 4.44 4.65 1xr6A1 PRO 35 HB2 0.05 -0.04 -0.05 -0.04 2.28 2.20 1xr6A1 PRO 35 HB3 -0.00 0.04 0.05 -0.04 2.02 2.06 1xr6A1 PRO 35 HG2 0.10 -0.04 0.02 -0.04 2.03 2.08 1xr6A1 PRO 35 HG3 -0.01 0.02 0.04 -0.04 2.03 2.03 1xr6A1 PRO 35 HD2 -0.00 0.04 0.19 -0.04 3.68 3.87 1xr6A1 PRO 35 HD3 -0.09 0.19 0.17 -0.04 3.65 3.87 1xr6A1 GLY 36 H 0.02 0.27 0.20 -0.55 8.43 8.37 1xr6A1 GLY 36 HA2 0.09 -0.05 0.35 -0.51 4.01 3.88 1xr6A1 GLY 36 HA3 0.10 0.15 0.36 -0.51 4.01 4.11 1xr6A1 SER 37 H 0.09 -0.01 0.16 -0.55 8.46 8.16 1xr6A1 SER 37 HA 0.11 0.27 0.69 -0.75 4.49 4.80 1xr6A1 SER 37 HB2 0.06 0.01 0.17 -0.04 3.95 4.15 1xr6A1 SER 37 HB3 0.05 0.05 -0.12 -0.04 3.93 3.87 1xr6A1 LYS 38 H 0.12 -0.02 0.12 -0.55 8.42 8.09 1xr6A1 LYS 38 HA 0.01 0.07 0.65 -0.75 4.32 4.30 1xr6A1 LYS 38 HB2 0.06 0.00 0.02 -0.04 1.87 1.91 1xr6A1 LYS 38 HB3 -0.09 0.03 -0.14 -0.04 1.79 1.55 1xr6A1 LYS 38 HG2 -0.00 -0.05 -0.40 -0.04 1.46 0.97 1xr6A1 LYS 38 HG3 0.03 -0.09 -0.07 -0.04 1.46 1.29 1xr6A1 LYS 38 HD2 0.00 0.04 -0.20 -0.04 1.69 1.49 1xr6A1 LYS 38 HD3 -0.04 0.00 -0.48 -0.04 1.68 1.12 1xr6A1 LYS 38 HE2 -0.01 -0.08 -0.16 -0.04 2.99 2.70 1xr6A1 LYS 38 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.83 1xr6A1 GLU 39 H -0.09 0.47 0.25 -0.55 8.60 8.68 1xr6A1 GLU 39 HA -0.40 0.18 0.73 -0.75 4.29 4.05 1xr6A1 GLU 39 HB2 -0.03 -0.06 -0.02 -0.04 2.09 1.94 1xr6A1 GLU 39 HB3 -0.07 0.10 0.00 -0.04 1.99 1.98 1xr6A1 GLU 39 HG2 0.24 0.01 -0.04 -0.04 2.34 2.51 1xr6A1 GLU 39 HG3 0.17 0.07 -0.45 -0.04 2.34 2.09 1xr6A1 PRO 40 HA -0.31 0.04 0.30 -0.51 4.44 3.96 1xr6A1 PRO 40 HB2 -0.13 0.08 -0.08 -0.04 2.28 2.12 1xr6A1 PRO 40 HB3 -0.18 -0.08 0.01 -0.04 2.02 1.72 1xr6A1 PRO 40 HG2 -0.11 0.09 0.00 -0.04 2.03 1.97 1xr6A1 PRO 40 HG3 -0.60 0.00 -0.08 -0.04 2.03 1.31 1xr6A1 PRO 40 HD2 -0.23 0.11 0.13 -0.04 3.68 3.65 1xr6A1 PRO 40 HD3 -1.53 0.16 0.09 -0.04 3.65 2.33 1xr6A1 ALA 41 H -0.10 0.19 0.23 -0.55 8.40 8.17 1xr6A1 ALA 41 HA -0.05 0.02 0.29 -0.75 4.34 3.85 1xr6A1 ALA 41 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1xr6A1 VAL 42 H -0.01 0.10 0.09 -0.55 8.24 7.87 1xr6A1 VAL 42 HA -0.12 0.02 0.55 -0.75 4.13 3.84 1xr6A1 VAL 42 HB -0.03 -0.00 0.08 -0.04 2.12 2.12 1xr6A1 VAL 42 HG13 -0.75 -0.03 -0.05 -0.04 0.97 0.10 1xr6A1 VAL 42 HG23 -0.07 0.01 0.06 -0.04 0.95 0.91 1xr6A1 LEU 43 H -0.15 0.06 0.18 -0.55 8.37 7.92 1xr6A1 LEU 43 HA 0.15 0.18 0.68 -0.75 4.35 4.60 1xr6A1 LEU 43 HB2 0.01 0.02 -0.15 -0.04 1.64 1.47 1xr6A1 LEU 43 HB3 0.08 0.01 0.02 -0.04 1.64 1.71 1xr6A1 LEU 43 HG 0.07 0.19 -0.48 -0.04 1.64 1.38 1xr6A1 LEU 43 HD13 0.01 0.01 -0.24 -0.04 0.93 0.67 1xr6A1 LEU 43 HD23 0.10 -0.02 -0.20 -0.04 0.89 0.73 1xr6A1 THR 44 H -0.34 0.11 0.13 -0.55 8.28 7.63 1xr6A1 THR 44 HA 0.01 0.16 0.74 -0.75 4.39 4.55 1xr6A1 THR 44 HB -0.08 0.13 -0.14 -0.04 4.32 4.19 1xr6A1 THR 44 HG23 0.02 -0.05 0.15 -0.04 1.22 1.29 1xr6A1 ASP 45 H 0.05 0.15 0.13 -0.55 8.40 8.18 1xr6A1 ASP 45 HA 0.00 0.09 0.59 -0.75 4.63 4.55 1xr6A1 ASP 45 HB2 0.07 0.03 0.06 -0.04 2.71 2.83 1xr6A1 ASP 45 HB3 0.11 -0.02 0.12 -0.04 2.70 2.88 1xr6A1 ASN 46 H -0.01 0.03 -0.05 -0.55 8.53 7.96 1xr6A1 ASN 46 HA -0.01 0.12 0.62 -0.75 4.76 4.73 1xr6A1 ASN 46 HB2 -0.01 -0.06 0.18 -0.04 2.88 2.95 1xr6A1 ASN 46 HB3 -0.01 0.05 0.13 -0.04 2.79 2.92 1xr6A1 ASN 46 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 1xr6A1 ASN 46 HD22 0.02 -0.06 0.05 -0.04 7.74 7.71 1xr6A1 ASP 47 H -0.04 0.40 -0.04 -0.55 8.40 8.17 1xr6A1 ASP 47 HA -0.05 0.18 0.70 -0.75 4.63 4.72 1xr6A1 ASP 47 HB2 -0.17 0.10 -0.29 -0.04 2.71 2.31 1xr6A1 ASP 47 HB3 -0.12 -0.02 0.10 -0.04 2.70 2.61 1xr6A1 PRO 48 HA -0.00 0.09 0.43 -0.51 4.44 4.45 1xr6A1 PRO 48 HB2 0.01 0.02 0.02 -0.04 2.28 2.28 1xr6A1 PRO 48 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1xr6A1 PRO 48 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 1xr6A1 PRO 48 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 1xr6A1 PRO 48 HD2 -0.02 0.12 0.19 -0.04 3.68 3.93 1xr6A1 PRO 48 HD3 -0.01 0.13 -0.02 -0.04 3.65 3.71 1xr6A1 ARG 49 H -0.02 0.02 -0.33 -0.55 8.46 7.58 1xr6A1 ARG 49 HA 0.01 0.08 0.34 -0.75 4.34 4.01 1xr6A1 ARG 49 HB2 -0.02 -0.02 -0.03 -0.04 1.90 1.78 1xr6A1 ARG 49 HB3 0.00 -0.02 -0.10 -0.04 1.80 1.63 1xr6A1 ARG 49 HG2 0.02 0.00 -0.03 -0.04 1.67 1.62 1xr6A1 ARG 49 HG3 0.02 0.01 -0.04 -0.04 1.67 1.61 1xr6A1 ARG 49 HD2 0.03 0.02 -0.03 -0.04 3.22 3.20 1xr6A1 ARG 49 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 1xr6A1 LEU 50 H -0.02 0.28 -0.23 -0.55 8.37 7.85 1xr6A1 LEU 50 HA 0.01 0.09 0.44 -0.75 4.35 4.14 1xr6A1 LEU 50 HB2 -0.01 0.15 0.19 -0.04 1.64 1.93 1xr6A1 LEU 50 HB3 0.02 0.02 0.12 -0.04 1.64 1.75 1xr6A1 LEU 50 HG -0.09 -0.10 0.10 -0.04 1.64 1.51 1xr6A1 LEU 50 HD13 -0.10 -0.01 0.14 -0.04 0.93 0.92 1xr6A1 LEU 50 HD23 0.06 0.04 0.04 -0.04 0.89 1.00 1xr6A1 LYS 51 H 0.03 0.42 0.38 -0.55 8.42 8.69 1xr6A1 LYS 51 HA 0.02 0.13 0.56 -0.75 4.32 4.28 1xr6A1 LYS 51 HB2 0.02 -0.04 0.05 -0.04 1.87 1.86 1xr6A1 LYS 51 HB3 0.02 -0.07 0.17 -0.04 1.79 1.87 1xr6A1 LYS 51 HG2 0.01 -0.02 0.12 -0.04 1.46 1.53 1xr6A1 LYS 51 HG3 0.01 0.24 -0.26 -0.04 1.46 1.41 1xr6A1 LYS 51 HD2 0.02 -0.06 0.00 -0.04 1.69 1.61 1xr6A1 LYS 51 HD3 0.01 -0.06 0.02 -0.04 1.68 1.62 1xr6A1 LYS 51 HE2 0.01 -0.04 0.01 -0.04 2.99 2.94 1xr6A1 LYS 51 HE3 0.01 0.13 -0.01 -0.04 2.99 3.08 1xr6A1 VAL 52 H 0.05 0.19 0.24 -0.55 8.24 8.17 1xr6A1 VAL 52 HA 0.04 0.12 0.72 -0.75 4.13 4.25 1xr6A1 VAL 52 HB 0.06 0.06 -0.09 -0.04 2.12 2.10 1xr6A1 VAL 52 HG13 0.04 0.03 0.06 -0.04 0.97 1.06 1xr6A1 VAL 52 HG23 0.03 0.00 -0.22 -0.04 0.95 0.72 1xr6A1 ASN 53 H 0.05 0.14 0.12 -0.55 8.53 8.29 1xr6A1 ASN 53 HA 0.09 0.13 0.75 -0.75 4.76 4.98 1xr6A1 ASN 53 HB2 0.04 0.09 0.12 -0.04 2.88 3.08 1xr6A1 ASN 53 HB3 0.04 -0.00 0.11 -0.04 2.79 2.89 1xr6A1 ASN 53 HD21 0.05 -0.00 0.05 -0.04 7.03 7.09 1xr6A1 ASN 53 HD22 0.05 0.10 0.06 -0.04 7.74 7.91 1xr6A1 PHE 54 H 0.22 0.14 0.20 -0.55 8.34 8.35 1xr6A1 PHE 54 HA 0.03 0.20 0.28 -0.75 4.62 4.39 1xr6A1 PHE 54 HB2 0.04 0.12 0.11 -0.04 3.15 3.38 1xr6A1 PHE 54 HB3 0.06 -0.11 0.07 -0.04 3.06 3.04 1xr6A1 PHE 54 HD2 0.06 -0.05 -0.13 -0.04 7.28 7.12 1xr6A1 PHE 54 HE2 0.07 0.05 -0.20 -0.04 7.38 7.25 1xr6A1 PHE 54 HZ 0.04 0.15 -0.22 -0.04 7.32 7.25 1xr6A1 LYS 55 H 0.12 0.06 0.02 -0.55 8.42 8.06 1xr6A1 LYS 55 HA -0.03 0.12 0.33 -0.75 4.32 3.98 1xr6A1 LYS 55 HB2 0.01 -0.02 0.04 -0.04 1.87 1.85 1xr6A1 LYS 55 HB3 -0.04 0.08 -0.02 -0.04 1.79 1.78 1xr6A1 LYS 55 HG2 0.14 -0.10 0.07 -0.04 1.46 1.53 1xr6A1 LYS 55 HG3 0.06 0.04 0.02 -0.04 1.46 1.54 1xr6A1 LYS 55 HD2 0.15 0.05 -0.01 -0.04 1.69 1.85 1xr6A1 LYS 55 HD3 0.22 0.01 -0.05 -0.04 1.68 1.81 1xr6A1 LYS 55 HE2 0.16 0.02 -0.02 -0.04 2.99 3.11 1xr6A1 LYS 55 HE3 0.15 -0.05 0.00 -0.04 2.99 3.05 1xr6A1 GLU 56 H 0.01 0.02 -0.33 -0.55 8.60 7.76 1xr6A1 GLU 56 HA -0.00 0.10 0.38 -0.75 4.29 4.02 1xr6A1 GLU 56 HB2 0.01 -0.03 0.01 -0.04 2.09 2.04 1xr6A1 GLU 56 HB3 0.00 0.09 -0.10 -0.04 1.99 1.94 1xr6A1 GLU 56 HG2 -0.01 0.08 -0.01 -0.04 2.34 2.36 1xr6A1 GLU 56 HG3 -0.02 -0.05 -0.03 -0.04 2.34 2.20 1xr6A1 ALA 57 H -0.02 0.26 -0.28 -0.55 8.40 7.81 1xr6A1 ALA 57 HA -0.03 0.02 0.35 -0.75 4.34 3.92 1xr6A1 ALA 57 HB3 -0.02 0.05 0.07 -0.04 1.41 1.47 1xr6A1 LEU 58 H -0.21 0.33 -0.21 -0.55 8.37 7.74 1xr6A1 LEU 58 HA -0.31 0.11 0.38 -0.75 4.35 3.78 1xr6A1 LEU 58 HB2 -0.19 0.06 0.08 -0.04 1.64 1.55 1xr6A1 LEU 58 HB3 -0.63 -0.06 -0.03 -0.04 1.64 0.88 1xr6A1 LEU 58 HG -0.91 0.13 0.04 -0.04 1.64 0.86 1xr6A1 LEU 58 HD13 -0.58 -0.05 -0.11 -0.04 0.93 0.15 1xr6A1 LEU 58 HD23 -0.37 0.01 -0.02 -0.04 0.89 0.47 1xr6A1 PHE 59 H 0.11 0.30 -0.35 -0.55 8.34 7.85 1xr6A1 PHE 59 HA -0.13 0.12 0.65 -0.75 4.62 4.51 1xr6A1 PHE 59 HB2 -0.12 0.08 0.05 -0.04 3.15 3.11 1xr6A1 PHE 59 HB3 -0.08 0.01 0.07 -0.04 3.06 3.02 1xr6A1 PHE 59 HD2 -0.26 0.14 -0.02 -0.04 7.28 7.10 1xr6A1 PHE 59 HE2 -1.00 -0.04 -0.09 -0.04 7.38 6.21 1xr6A1 PHE 59 HZ -0.27 -0.05 -0.08 -0.04 7.32 6.89 1xr6A1 SER 60 H -0.03 0.33 -0.24 -0.55 8.46 7.97 1xr6A1 SER 60 HA 0.01 0.13 0.41 -0.75 4.49 4.29 1xr6A1 SER 60 HB2 -0.02 -0.05 0.00 -0.04 3.95 3.84 1xr6A1 SER 60 HB3 -0.01 0.01 0.04 -0.04 3.93 3.93 1xr6A1 LYS 61 H -0.20 0.18 -0.41 -0.55 8.42 7.45 1xr6A1 LYS 61 HA -0.20 -0.03 0.42 -0.75 4.32 3.76 1xr6A1 LYS 61 HB2 -0.34 0.02 0.04 -0.04 1.87 1.54 1xr6A1 LYS 61 HB3 -0.68 0.06 -0.05 -0.04 1.79 1.09 1xr6A1 LYS 61 HG2 -0.79 0.08 -0.22 -0.04 1.46 0.48 1xr6A1 LYS 61 HG3 -0.33 -0.14 0.02 -0.04 1.46 0.97 1xr6A1 LYS 61 HD2 -0.37 -0.00 -0.00 -0.04 1.69 1.28 1xr6A1 LYS 61 HD3 -0.81 0.07 -0.08 -0.04 1.68 0.81 1xr6A1 LYS 61 HE2 -0.20 -0.16 -0.01 -0.04 2.99 2.57 1xr6A1 LYS 61 HE3 -0.18 -0.04 -0.01 -0.04 2.99 2.71 1xr6A1 TYR 62 H -0.11 0.35 -0.56 -0.55 8.29 7.42 1xr6A1 TYR 62 HA -0.01 0.25 0.69 -0.75 4.56 4.74 1xr6A1 TYR 62 HB2 0.02 0.07 0.11 -0.04 3.06 3.21 1xr6A1 TYR 62 HB3 0.01 -0.09 -0.26 -0.04 2.98 2.60 1xr6A1 TYR 62 HD2 -0.05 0.10 -0.15 -0.04 7.15 7.01 1xr6A1 TYR 62 HE2 -0.14 0.00 -0.17 -0.04 6.85 6.50 1xr6A1 LYS 63 H 0.06 0.28 0.05 -0.55 8.42 8.26 1xr6A1 LYS 63 HA 0.05 0.01 0.53 -0.75 4.32 4.15 1xr6A1 LYS 63 HB2 0.04 0.11 0.09 -0.04 1.87 2.08 1xr6A1 LYS 63 HB3 0.03 -0.12 0.02 -0.04 1.79 1.68 1xr6A1 LYS 63 HG2 0.01 0.00 -0.01 -0.04 1.46 1.42 1xr6A1 LYS 63 HG3 -0.00 0.12 -0.02 -0.04 1.46 1.51 1xr6A1 LYS 63 HD2 0.00 -0.06 -0.03 -0.04 1.69 1.57 1xr6A1 LYS 63 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1xr6A1 LYS 63 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1xr6A1 LYS 63 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.88 1xr6A1 GLY 64 H 0.08 0.46 0.09 -0.55 8.43 8.51 1xr6A1 GLY 64 HA2 0.05 -0.09 0.17 -0.51 4.01 3.64 1xr6A1 GLY 64 HA3 0.05 0.10 0.76 -0.51 4.01 4.40 1xr6A1 ASN 65 H 0.04 0.09 0.08 -0.55 8.53 8.19 1xr6A1 ASN 65 HA 0.12 0.23 0.87 -0.75 4.76 5.22 1xr6A1 ASN 65 HB2 -0.01 -0.08 0.08 -0.04 2.88 2.82 1xr6A1 ASN 65 HB3 -0.06 0.02 0.06 -0.04 2.79 2.77 1xr6A1 ASN 65 HD21 -0.09 0.47 -0.12 -0.04 7.03 7.25 1xr6A1 ASN 65 HD22 -0.08 -0.12 -0.04 -0.04 7.74 7.46 1xr6A1 THR 66 H 0.23 0.18 0.08 -0.55 8.28 8.22 1xr6A1 THR 66 HA 0.08 0.07 0.57 -0.75 4.39 4.36 1xr6A1 THR 66 HB 0.05 0.05 -0.19 -0.04 4.32 4.18 1xr6A1 THR 66 HG23 0.02 -0.02 0.06 -0.04 1.22 1.24 1xr6A1 GLU 67 H 0.04 0.12 0.14 -0.55 8.60 8.35 1xr6A1 GLU 67 HA 0.09 0.09 0.72 -0.75 4.29 4.44 1xr6A1 GLU 67 HB2 0.03 0.02 0.12 -0.04 2.09 2.23 1xr6A1 GLU 67 HB3 0.01 -0.01 0.20 -0.04 1.99 2.14 1xr6A1 GLU 67 HG2 0.01 -0.02 0.01 -0.04 2.34 2.29 1xr6A1 GLU 67 HG3 0.00 -0.04 -0.13 -0.04 2.34 2.14 1xr6A1 CYS 68 H -0.03 0.33 0.20 -0.55 8.50 8.46 1xr6A1 CYS 68 HA -0.07 0.05 0.26 -0.75 4.58 4.06 1xr6A1 CYS 68 HB2 -0.09 -0.07 0.10 -0.04 2.97 2.86 1xr6A1 CYS 68 HB3 -0.12 0.26 0.08 -0.04 2.97 3.15 1xr6A1 SER 69 H -0.07 0.20 0.14 -0.55 8.46 8.19 1xr6A1 SER 69 HA -0.05 0.17 0.83 -0.75 4.49 4.69 1xr6A1 SER 69 HB2 -0.03 0.04 -0.12 -0.04 3.95 3.80 1xr6A1 SER 69 HB3 -0.04 -0.01 -0.04 -0.04 3.93 3.80 1xr6A1 LEU 70 H -0.06 0.16 0.10 -0.55 8.37 8.02 1xr6A1 LEU 70 HA -0.17 0.04 0.48 -0.75 4.35 3.94 1xr6A1 LEU 70 HB2 -0.06 -0.01 0.14 -0.04 1.64 1.67 1xr6A1 LEU 70 HB3 -0.04 0.01 0.17 -0.04 1.64 1.74 1xr6A1 LEU 70 HG -0.10 -0.01 -0.02 -0.04 1.64 1.47 1xr6A1 LEU 70 HD13 -0.02 0.02 -0.08 -0.04 0.93 0.80 1xr6A1 LEU 70 HD23 -0.01 0.02 -0.18 -0.04 0.89 0.68 1xr6A1 ASN 71 H -0.09 0.14 0.27 -0.55 8.53 8.30 1xr6A1 ASN 71 HA -0.05 0.20 0.52 -0.75 4.76 4.68 1xr6A1 ASN 71 HB2 -0.07 -0.07 0.17 -0.04 2.88 2.87 1xr6A1 ASN 71 HB3 -0.03 0.14 0.08 -0.04 2.79 2.94 1xr6A1 ASN 71 HD21 0.33 0.06 0.02 -0.04 7.03 7.40 1xr6A1 ASN 71 HD22 0.12 0.08 0.06 -0.04 7.74 7.96 1xr6A1 GLN 72 H -0.09 0.20 0.16 -0.55 8.47 8.20 1xr6A1 GLN 72 HA -0.02 0.10 0.39 -0.75 4.36 4.07 1xr6A1 GLN 72 HB2 -0.12 0.02 0.18 -0.04 2.15 2.18 1xr6A1 GLN 72 HB3 -0.21 0.05 0.01 -0.04 2.02 1.83 1xr6A1 GLN 72 HG2 -0.01 -0.01 0.08 -0.04 2.40 2.42 1xr6A1 GLN 72 HG3 -0.04 0.03 0.05 -0.04 2.39 2.39 1xr6A1 GLN 72 HE21 0.04 0.04 -0.02 -0.04 6.97 6.99 1xr6A1 GLN 72 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.64 1xr6A1 HIS 73 H -0.14 0.11 -0.15 -0.55 8.41 7.69 1xr6A1 HIS 73 HA 0.04 0.10 0.42 -0.75 4.63 4.44 1xr6A1 HIS 73 HB2 0.07 -0.04 0.05 -0.04 3.26 3.30 1xr6A1 HIS 73 HB3 0.07 0.10 -0.00 -0.04 3.20 3.33 1xr6A1 HIS 73 HD2 0.03 -0.03 -0.07 -0.04 6.97 6.86 1xr6A1 HIS 73 HE1 0.02 0.06 -0.06 -0.04 7.75 7.72 1xr6A1 MET 74 H 0.08 0.10 -0.22 -0.55 8.47 7.88 1xr6A1 MET 74 HA 0.11 0.10 0.53 -0.75 4.52 4.51 1xr6A1 MET 74 HB2 -0.05 0.14 0.07 -0.04 2.15 2.28 1xr6A1 MET 74 HB3 -0.02 0.01 -0.03 -0.04 2.03 1.94 1xr6A1 MET 74 HG2 -0.10 0.07 -0.01 -0.04 2.63 2.55 1xr6A1 MET 74 HG3 -0.10 -0.05 0.03 -0.04 2.56 2.40 1xr6A1 MET 74 HE3 -1.03 0.04 -0.05 -0.04 2.10 1.02 1xr6A1 GLU 75 H 0.04 0.40 -0.21 -0.55 8.60 8.29 1xr6A1 GLU 75 HA 0.05 0.02 0.37 -0.75 4.29 3.98 1xr6A1 GLU 75 HB2 0.03 0.09 0.17 -0.04 2.09 2.33 1xr6A1 GLU 75 HB3 0.04 -0.00 -0.04 -0.04 1.99 1.95 1xr6A1 GLU 75 HG2 0.03 -0.01 -0.00 -0.04 2.34 2.32 1xr6A1 GLU 75 HG3 0.01 -0.02 -0.06 -0.04 2.34 2.23 1xr6A1 ILE 76 H 0.09 0.46 -0.12 -0.55 8.25 8.13 1xr6A1 ILE 76 HA 0.09 0.03 0.50 -0.75 4.18 4.04 1xr6A1 ILE 76 HB 0.11 0.12 0.14 -0.04 1.89 2.22 1xr6A1 ILE 76 HG12 0.07 -0.02 0.04 -0.04 1.49 1.53 1xr6A1 ILE 76 HG13 0.08 0.01 0.04 -0.04 1.21 1.30 1xr6A1 ILE 76 HG23 0.06 -0.01 -0.07 -0.04 0.93 0.87 1xr6A1 ILE 76 HD13 0.13 -0.01 -0.03 -0.04 0.88 0.92 1xr6A1 ALA 77 H 0.11 0.43 -0.22 -0.55 8.40 8.17 1xr6A1 ALA 77 HA 0.13 0.01 0.44 -0.75 4.34 4.17 1xr6A1 ALA 77 HB3 0.11 0.03 0.14 -0.04 1.41 1.65 1xr6A1 ILE 78 H 0.12 0.61 -0.07 -0.55 8.25 8.36 1xr6A1 ILE 78 HA 0.20 0.05 0.43 -0.75 4.18 4.10 1xr6A1 ILE 78 HB 0.13 0.00 0.06 -0.04 1.89 2.04 1xr6A1 ILE 78 HG12 0.07 -0.06 -0.01 -0.04 1.49 1.45 1xr6A1 ILE 78 HG13 0.09 0.12 -0.06 -0.04 1.21 1.31 1xr6A1 ILE 78 HG23 0.10 0.08 0.03 -0.04 0.93 1.10 1xr6A1 ILE 78 HD13 0.07 -0.03 -0.27 -0.04 0.88 0.61 1xr6A1 ALA 79 H 0.11 0.41 -0.22 -0.55 8.40 8.15 1xr6A1 ALA 79 HA 0.07 0.04 0.41 -0.75 4.34 4.10 1xr6A1 ALA 79 HB3 0.08 0.02 0.12 -0.04 1.41 1.59 1xr6A1 HIS 80 H 0.21 0.54 -0.15 -0.55 8.41 8.48 1xr6A1 HIS 80 HA 0.07 0.00 0.41 -0.75 4.63 4.36 1xr6A1 HIS 80 HB2 0.07 0.01 0.12 -0.04 3.26 3.42 1xr6A1 HIS 80 HB3 0.10 0.11 0.14 -0.04 3.20 3.49 1xr6A1 HIS 80 HD2 0.05 -0.04 0.00 -0.04 6.97 6.94 1xr6A1 HIS 80 HE1 0.06 0.24 -0.11 -0.04 7.75 7.90 1xr6A1 TYR 81 H 0.27 0.53 -0.09 -0.55 8.29 8.45 1xr6A1 TYR 81 HA -0.02 0.09 0.49 -0.75 4.56 4.36 1xr6A1 TYR 81 HB2 0.10 0.03 0.06 -0.04 3.06 3.21 1xr6A1 TYR 81 HB3 0.08 0.01 0.10 -0.04 2.98 3.13 1xr6A1 TYR 81 HD2 0.06 -0.02 0.01 -0.04 7.15 7.16 1xr6A1 TYR 81 HE2 0.08 0.02 -0.07 -0.04 6.85 6.83 1xr6A1 SER 82 H 0.07 0.47 -0.26 -0.55 8.46 8.19 1xr6A1 SER 82 HA -0.13 0.02 0.37 -0.75 4.49 4.00 1xr6A1 SER 82 HB2 0.03 0.09 0.17 -0.04 3.95 4.20 1xr6A1 SER 82 HB3 0.01 -0.04 0.01 -0.04 3.93 3.87 1xr6A1 ALA 83 H -0.04 0.42 -0.21 -0.55 8.40 8.03 1xr6A1 ALA 83 HA -0.03 0.01 0.45 -0.75 4.34 4.02 1xr6A1 ALA 83 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 1xr6A1 GLN 84 H -0.14 0.38 -0.14 -0.55 8.47 8.02 1xr6A1 GLN 84 HA -0.07 -0.03 0.48 -0.75 4.36 3.97 1xr6A1 GLN 84 HB2 -0.07 0.18 0.22 -0.04 2.15 2.44 1xr6A1 GLN 84 HB3 -0.04 0.15 0.13 -0.04 2.02 2.22 1xr6A1 GLN 84 HG2 -0.09 -0.11 0.12 -0.04 2.40 2.28 1xr6A1 GLN 84 HG3 -0.26 0.10 0.15 -0.04 2.39 2.34 1xr6A1 GLN 84 HE21 0.14 0.05 0.08 -0.04 6.97 7.19 1xr6A1 GLN 84 HE22 -0.01 -0.10 0.03 -0.04 7.69 7.58 1xr6A1 LEU 85 H -0.18 0.38 -0.26 -0.55 8.37 7.76 1xr6A1 LEU 85 HA -0.10 0.04 0.29 -0.75 4.35 3.82 1xr6A1 LEU 85 HB2 -0.15 0.08 0.12 -0.04 1.64 1.65 1xr6A1 LEU 85 HB3 -0.03 -0.10 0.04 -0.04 1.64 1.51 1xr6A1 LEU 85 HG -0.72 0.28 0.07 -0.04 1.64 1.23 1xr6A1 LEU 85 HD13 -0.19 -0.04 -0.04 -0.04 0.93 0.63 1xr6A1 LEU 85 HD23 -0.19 0.02 -0.01 -0.04 0.89 0.67 1xr6A1 ILE 86 H -0.05 0.56 -0.10 -0.55 8.25 8.11 1xr6A1 ILE 86 HA 0.01 -0.01 0.53 -0.75 4.18 3.96 1xr6A1 ILE 86 HB -0.02 0.10 0.19 -0.04 1.89 2.12 1xr6A1 ILE 86 HG12 0.01 -0.01 0.08 -0.04 1.49 1.53 1xr6A1 ILE 86 HG13 0.00 0.04 0.03 -0.04 1.21 1.24 1xr6A1 ILE 86 HG23 -0.00 -0.03 -0.05 -0.04 0.93 0.81 1xr6A1 ILE 86 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.73 1xr6A1 THR 87 H -0.03 0.45 -0.34 -0.55 8.28 7.81 1xr6A1 THR 87 HA -0.01 -0.03 0.46 -0.75 4.39 4.06 1xr6A1 THR 87 HB -0.04 0.53 0.23 -0.04 4.32 5.00 1xr6A1 THR 87 HG23 -0.02 -0.05 -0.14 -0.04 1.22 0.97 1xr6A1 LEU 88 H -0.01 0.40 -0.45 -0.55 8.37 7.76 1xr6A1 LEU 88 HA -0.00 0.08 0.49 -0.75 4.35 4.17 1xr6A1 LEU 88 HB2 0.01 0.06 -0.02 -0.04 1.64 1.65 1xr6A1 LEU 88 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 1xr6A1 LEU 88 HG -0.05 0.11 -0.02 -0.04 1.64 1.63 1xr6A1 LEU 88 HD13 -0.12 -0.01 -0.09 -0.04 0.93 0.66 1xr6A1 LEU 88 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.67 1xr6A1 ASP 89 H 0.01 0.33 -0.24 -0.55 8.40 7.96 1xr6A1 ASP 89 HA 0.02 0.04 0.34 -0.75 4.63 4.27 1xr6A1 ASP 89 HB2 0.01 0.03 -0.14 -0.04 2.71 2.57 1xr6A1 ASP 89 HB3 0.01 0.10 -0.01 -0.04 2.70 2.76 1xr6A1 ILE 90 H 0.06 0.11 -0.01 -0.55 8.25 7.86 1xr6A1 ILE 90 HA 0.08 0.09 0.46 -0.75 4.18 4.06 1xr6A1 ILE 90 HB 0.19 0.01 0.01 -0.04 1.89 2.06 1xr6A1 ILE 90 HG12 0.13 0.02 -0.06 -0.04 1.49 1.54 1xr6A1 ILE 90 HG13 0.09 -0.02 -0.16 -0.04 1.21 1.07 1xr6A1 ILE 90 HG23 0.30 0.01 -0.34 -0.04 0.93 0.85 1xr6A1 ILE 90 HD13 0.19 -0.01 -0.02 -0.04 0.88 0.99 1xr6A1 ASP 91 H 0.06 0.14 0.13 -0.55 8.40 8.18 1xr6A1 ASP 91 HA -0.04 0.06 0.65 -0.75 4.63 4.55 1xr6A1 ASP 91 HB2 0.02 0.05 0.15 -0.04 2.71 2.89 1xr6A1 ASP 91 HB3 0.02 -0.01 0.18 -0.04 2.70 2.85 1xr6A1 SER 92 H -0.20 0.19 0.16 -0.55 8.46 8.06 1xr6A1 SER 92 HA -1.19 0.08 0.47 -0.75 4.49 3.09 1xr6A1 SER 92 HB2 -0.85 0.02 -0.14 -0.04 3.95 2.94 1xr6A1 SER 92 HB3 -0.66 0.25 0.01 -0.04 3.93 3.49 1xr6A1 LYS 93 H -0.15 -0.07 -0.22 -0.55 8.42 7.42 1xr6A1 LYS 93 HA -0.12 0.05 0.57 -0.75 4.32 4.07 1xr6A1 LYS 93 HB2 -0.06 -0.10 0.07 -0.04 1.87 1.73 1xr6A1 LYS 93 HB3 -0.04 0.15 -0.07 -0.04 1.79 1.78 1xr6A1 LYS 93 HG2 -0.05 0.03 0.09 -0.04 1.46 1.49 1xr6A1 LYS 93 HG3 -0.07 -0.04 0.05 -0.04 1.46 1.37 1xr6A1 LYS 93 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.60 1xr6A1 LYS 93 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.60 1xr6A1 LYS 93 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1xr6A1 LYS 93 HE3 -0.02 0.16 0.00 -0.04 2.99 3.09 1xr6A1 PRO 94 HA -0.03 0.21 0.70 -0.51 4.44 4.81 1xr6A1 PRO 94 HB2 -0.03 0.10 0.05 -0.04 2.28 2.35 1xr6A1 PRO 94 HB3 -0.07 -0.04 0.14 -0.04 2.02 2.01 1xr6A1 PRO 94 HG2 -0.03 -0.04 0.04 -0.04 2.03 1.95 1xr6A1 PRO 94 HG3 -0.05 -0.03 0.08 -0.04 2.03 1.99 1xr6A1 PRO 94 HD2 -0.06 -0.00 0.26 -0.04 3.68 3.84 1xr6A1 PRO 94 HD3 -0.08 0.15 0.25 -0.04 3.65 3.93 1xr6A1 ILE 95 H -0.00 0.41 0.27 -0.55 8.25 8.38 1xr6A1 ILE 95 HA 0.01 0.15 0.83 -0.75 4.18 4.42 1xr6A1 ILE 95 HB 0.04 -0.15 0.08 -0.04 1.89 1.82 1xr6A1 ILE 95 HG12 0.02 0.05 0.11 -0.04 1.49 1.63 1xr6A1 ILE 95 HG13 0.03 -0.04 -0.14 -0.04 1.21 1.01 1xr6A1 ILE 95 HG23 0.04 0.02 -0.09 -0.04 0.93 0.85 1xr6A1 ILE 95 HD13 0.06 -0.02 -0.21 -0.04 0.88 0.66 1xr6A1 ALA 96 H 0.03 0.09 0.12 -0.55 8.40 8.09 1xr6A1 ALA 96 HA 0.02 0.19 0.51 -0.75 4.34 4.30 1xr6A1 ALA 96 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 1xr6A1 LEU 97 H 0.03 0.20 0.16 -0.55 8.37 8.21 1xr6A1 LEU 97 HA 0.03 0.15 0.36 -0.75 4.35 4.14 1xr6A1 LEU 97 HB2 0.03 0.08 0.12 -0.04 1.64 1.83 1xr6A1 LEU 97 HB3 0.04 -0.04 0.14 -0.04 1.64 1.73 1xr6A1 LEU 97 HG 0.03 -0.01 -0.24 -0.04 1.64 1.37 1xr6A1 LEU 97 HD13 0.02 0.01 -0.02 -0.04 0.93 0.89 1xr6A1 LEU 97 HD23 0.03 0.01 -0.02 -0.04 0.89 0.86 1xr6A1 GLU 98 H 0.06 0.09 -0.13 -0.55 8.60 8.08 1xr6A1 GLU 98 HA 0.14 0.10 0.39 -0.75 4.29 4.17 1xr6A1 GLU 98 HB2 0.17 0.10 -0.06 -0.04 2.09 2.25 1xr6A1 GLU 98 HB3 0.17 0.06 0.08 -0.04 1.99 2.26 1xr6A1 GLU 98 HG2 0.07 -0.10 0.02 -0.04 2.34 2.29 1xr6A1 GLU 98 HG3 0.06 0.09 0.01 -0.04 2.34 2.47 1xr6A1 ASP 99 H 0.07 0.08 -0.35 -0.55 8.40 7.65 1xr6A1 ASP 99 HA 0.12 0.20 0.40 -0.75 4.63 4.60 1xr6A1 ASP 99 HB2 0.05 0.02 0.03 -0.04 2.71 2.77 1xr6A1 ASP 99 HB3 0.07 0.06 -0.12 -0.04 2.70 2.66 1xr6A1 SER 100 H 0.04 0.36 -0.27 -0.55 8.46 8.05 1xr6A1 SER 100 HA 0.06 0.11 0.45 -0.75 4.49 4.35 1xr6A1 SER 100 HB2 0.06 -0.07 -0.07 -0.04 3.95 3.83 1xr6A1 SER 100 HB3 0.04 0.08 -0.10 -0.04 3.93 3.91 1xr6A1 VAL 101 H -0.03 0.19 -0.46 -0.55 8.24 7.39 1xr6A1 VAL 101 HA -0.18 0.08 0.70 -0.75 4.13 3.98 1xr6A1 VAL 101 HB -0.38 0.08 0.15 -0.04 2.12 1.93 1xr6A1 VAL 101 HG13 -0.92 -0.02 -0.14 -0.04 0.97 -0.16 1xr6A1 VAL 101 HG23 -0.12 0.03 -0.04 -0.04 0.95 0.78 1xr6A1 PHE 102 H 0.04 0.55 0.10 -0.55 8.34 8.47 1xr6A1 PHE 102 HA 0.02 0.08 0.64 -0.75 4.62 4.61 1xr6A1 PHE 102 HB2 0.02 0.09 0.11 -0.04 3.15 3.32 1xr6A1 PHE 102 HB3 0.02 -0.01 0.16 -0.04 3.06 3.19 1xr6A1 PHE 102 HD2 0.01 0.06 0.04 -0.04 7.28 7.36 1xr6A1 PHE 102 HE2 0.01 -0.04 -0.11 -0.04 7.38 7.20 1xr6A1 PHE 102 HZ 0.01 -0.06 -0.27 -0.04 7.32 6.96 1xr6A1 GLY 103 H 0.07 0.18 -0.36 -0.55 8.43 7.77 1xr6A1 GLY 103 HA2 0.07 0.17 0.17 -0.51 4.01 3.91 1xr6A1 GLY 103 HA3 0.08 -0.03 0.25 -0.51 4.01 3.80 1xr6A1 ILE 104 H 0.08 0.61 0.22 -0.55 8.25 8.60 1xr6A1 ILE 104 HA 0.06 0.11 0.62 -0.75 4.18 4.22 1xr6A1 ILE 104 HB 0.07 0.00 -0.18 -0.04 1.89 1.74 1xr6A1 ILE 104 HG12 0.05 -0.05 0.11 -0.04 1.49 1.56 1xr6A1 ILE 104 HG13 0.05 0.05 0.13 -0.04 1.21 1.40 1xr6A1 ILE 104 HG23 0.08 0.04 -0.14 -0.04 0.93 0.87 1xr6A1 ILE 104 HD13 0.05 -0.02 -0.02 -0.04 0.88 0.85 1xr6A1 GLU 105 H 0.05 0.13 0.11 -0.55 8.60 8.35 1xr6A1 GLU 105 HA 0.05 0.07 0.54 -0.75 4.29 4.19 1xr6A1 GLU 105 HB2 0.05 0.02 0.14 -0.04 2.09 2.26 1xr6A1 GLU 105 HB3 0.04 0.06 0.06 -0.04 1.99 2.10 1xr6A1 GLU 105 HG2 0.04 0.00 0.00 -0.04 2.34 2.34 1xr6A1 GLU 105 HG3 0.04 -0.03 0.10 -0.04 2.34 2.41 1xr6A1 GLY 106 H 0.06 0.16 0.10 -0.55 8.43 8.21 1xr6A1 GLY 106 HA2 0.10 0.05 0.33 -0.51 4.01 3.98 1xr6A1 GLY 106 HA3 0.13 0.20 0.70 -0.51 4.01 4.53 1xr6A1 LEU 107 H 0.11 0.22 -0.69 -0.55 8.37 7.46 1xr6A1 LEU 107 HA 0.19 0.12 0.81 -0.75 4.35 4.72 1xr6A1 LEU 107 HB2 0.20 0.04 -0.10 -0.04 1.64 1.74 1xr6A1 LEU 107 HB3 0.12 -0.11 0.04 -0.04 1.64 1.65 1xr6A1 LEU 107 HG 0.12 0.17 -0.19 -0.04 1.64 1.70 1xr6A1 LEU 107 HD13 0.27 -0.03 -0.04 -0.04 0.93 1.09 1xr6A1 LEU 107 HD23 0.13 -0.01 -0.04 -0.04 0.89 0.94 1xr6A1 GLU 108 H -0.02 0.13 0.01 -0.55 8.60 8.17 1xr6A1 GLU 108 HA 0.02 0.06 0.32 -0.75 4.29 3.94 1xr6A1 GLU 108 HB2 -0.05 -0.03 0.03 -0.04 2.09 2.01 1xr6A1 GLU 108 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 1xr6A1 GLU 108 HG2 -0.02 0.01 -0.00 -0.04 2.34 2.29 1xr6A1 GLU 108 HG3 -0.08 0.03 0.01 -0.04 2.34 2.26 1xr6A1 ALA 109 H 0.03 0.05 0.06 -0.55 8.40 7.99 1xr6A1 ALA 109 HA 0.03 0.07 0.09 -0.75 4.34 3.77 1xr6A1 ALA 109 HB3 0.06 0.05 0.00 -0.04 1.41 1.48 1xr6A1 LEU 110 H -0.05 0.56 0.16 -0.55 8.37 8.49 1xr6A1 LEU 110 HA -0.01 -0.03 0.45 -0.75 4.35 4.01 1xr6A1 LEU 110 HB2 -0.07 0.18 0.25 -0.04 1.64 1.96 1xr6A1 LEU 110 HB3 -0.10 -0.06 0.05 -0.04 1.64 1.49 1xr6A1 LEU 110 HG -0.03 0.06 -0.03 -0.04 1.64 1.60 1xr6A1 LEU 110 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 1xr6A1 LEU 110 HD23 -0.05 -0.03 -0.04 -0.04 0.89 0.73 1xr6A1 ASP 111 H -0.01 0.09 0.17 -0.55 8.40 8.09 1xr6A1 ASP 111 HA -0.01 0.08 0.52 -0.75 4.63 4.47 1xr6A1 ASP 111 HB2 -0.02 0.10 0.15 -0.04 2.71 2.91 1xr6A1 ASP 111 HB3 -0.01 -0.04 0.16 -0.04 2.70 2.77 1xr6A1 LEU 112 H -0.01 0.18 0.17 -0.55 8.37 8.15 1xr6A1 LEU 112 HA -0.03 0.19 0.62 -0.75 4.35 4.37 1xr6A1 LEU 112 HB2 -0.00 -0.01 0.06 -0.04 1.64 1.65 1xr6A1 LEU 112 HB3 -0.01 -0.07 0.10 -0.04 1.64 1.61 1xr6A1 LEU 112 HG -0.01 0.19 -0.02 -0.04 1.64 1.75 1xr6A1 LEU 112 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.89 1xr6A1 LEU 112 HD23 -0.06 0.01 -0.19 -0.04 0.89 0.61 1xr6A1 ASN 113 H -0.02 -0.04 -0.22 -0.55 8.53 7.70 1xr6A1 ASN 113 HA -0.02 0.18 0.84 -0.75 4.76 5.01 1xr6A1 ASN 113 HB2 -0.02 -0.02 0.00 -0.04 2.88 2.80 1xr6A1 ASN 113 HB3 -0.02 0.03 0.03 -0.04 2.79 2.79 1xr6A1 ASN 113 HD21 -0.00 0.03 -0.02 -0.04 7.03 7.00 1xr6A1 ASN 113 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 1xr6A1 THR 114 H -0.02 -0.04 -0.07 -0.55 8.28 7.60 1xr6A1 THR 114 HA -0.05 0.08 0.60 -0.75 4.39 4.27 1xr6A1 THR 114 HB -0.01 0.11 0.03 -0.04 4.32 4.42 1xr6A1 THR 114 HG23 -0.02 -0.01 0.04 -0.04 1.22 1.19 1xr6A1 SER 115 H -0.06 0.08 0.14 -0.55 8.46 8.08 1xr6A1 SER 115 HA 0.00 0.08 0.38 -0.75 4.49 4.20 1xr6A1 SER 115 HB2 0.09 -0.07 0.13 -0.04 3.95 4.06 1xr6A1 SER 115 HB3 -0.13 0.08 0.14 -0.04 3.93 3.98 1xr6A1 ALA 116 H 0.07 0.16 0.17 -0.55 8.40 8.24 1xr6A1 ALA 116 HA 0.04 0.17 0.63 -0.75 4.34 4.42 1xr6A1 ALA 116 HB3 -0.06 0.01 0.04 -0.04 1.41 1.35 1xr6A1 GLY 117 H 0.19 -0.03 -0.18 -0.55 8.43 7.86 1xr6A1 GLY 117 HA2 0.23 0.06 0.19 -0.51 4.01 3.97 1xr6A1 GLY 117 HA3 0.19 0.18 0.20 -0.51 4.01 4.06 1xr6A1 PHE 118 H 0.22 0.23 0.16 -0.55 8.34 8.39 1xr6A1 PHE 118 HA -0.10 -0.06 0.48 -0.75 4.62 4.19 1xr6A1 PHE 118 HB2 -0.05 0.00 0.10 -0.04 3.15 3.16 1xr6A1 PHE 118 HB3 -0.05 0.12 0.13 -0.04 3.06 3.22 1xr6A1 PHE 118 HD2 -0.09 -0.04 -0.11 -0.04 7.28 7.00 1xr6A1 PHE 118 HE2 -0.08 0.04 0.01 -0.04 7.38 7.32 1xr6A1 PHE 118 HZ -0.07 0.07 0.06 -0.04 7.32 7.34 1xr6A1 PRO 119 HA -1.59 0.03 0.39 -0.51 4.44 2.76 1xr6A1 PRO 119 HB2 -0.98 0.02 0.07 -0.04 2.28 1.35 1xr6A1 PRO 119 HB3 -1.68 0.10 0.11 -0.04 2.02 0.51 1xr6A1 PRO 119 HG2 -2.01 0.02 0.01 -0.04 2.03 -0.00 1xr6A1 PRO 119 HG3 -1.23 0.12 0.06 -0.04 2.03 0.94 1xr6A1 PRO 119 HD2 -1.98 0.02 0.22 -0.04 3.68 1.90 1xr6A1 PRO 119 HD3 -0.64 0.20 0.31 -0.04 3.65 3.48 1xr6A1 TYR 120 H -0.63 0.32 -0.11 -0.55 8.29 7.32 1xr6A1 TYR 120 HA -0.17 0.03 0.24 -0.75 4.56 3.90 1xr6A1 TYR 120 HB2 -0.04 -0.01 -0.04 -0.04 3.06 2.93 1xr6A1 TYR 120 HB3 -0.04 0.11 0.02 -0.04 2.98 3.02 1xr6A1 TYR 120 HD2 -0.05 0.08 -0.19 -0.04 7.15 6.95 1xr6A1 TYR 120 HE2 0.09 -0.06 0.00 -0.04 6.85 6.84 1xr6A1 VAL 121 H 0.03 0.40 -0.18 -0.55 8.24 7.95 1xr6A1 VAL 121 HA 0.09 0.06 0.39 -0.75 4.13 3.92 1xr6A1 VAL 121 HB 0.10 -0.01 -0.13 -0.04 2.12 2.04 1xr6A1 VAL 121 HG13 0.17 0.02 -0.12 -0.04 0.97 1.00 1xr6A1 VAL 121 HG23 0.24 0.02 -0.00 -0.04 0.95 1.17 1xr6A1 THR 122 H -0.11 0.33 -0.35 -0.55 8.28 7.60 1xr6A1 THR 122 HA 0.03 0.07 0.44 -0.75 4.39 4.18 1xr6A1 THR 122 HB -0.10 0.03 -0.04 -0.04 4.32 4.18 1xr6A1 THR 122 HG23 0.02 -0.01 0.03 -0.04 1.22 1.22 1xr6A1 MET 123 H -0.03 0.31 -0.32 -0.55 8.47 7.88 1xr6A1 MET 123 HA 0.01 0.22 0.89 -0.75 4.52 4.88 1xr6A1 MET 123 HB2 -0.00 -0.03 0.07 -0.04 2.15 2.15 1xr6A1 MET 123 HB3 0.02 -0.01 0.18 -0.04 2.03 2.17 1xr6A1 MET 123 HG2 -0.01 0.04 -0.09 -0.04 2.63 2.53 1xr6A1 MET 123 HG3 -0.08 -0.05 -0.30 -0.04 2.56 2.09 1xr6A1 MET 123 HE3 -0.27 0.02 -0.12 -0.04 2.10 1.69 1xr6A1 GLY 124 H 0.04 0.29 -0.19 -0.55 8.43 8.02 1xr6A1 GLY 124 HA2 0.04 0.01 0.28 -0.51 4.01 3.84 1xr6A1 GLY 124 HA3 0.03 0.05 0.34 -0.51 4.01 3.92 1xr6A1 ILE 125 H 0.06 0.20 -0.47 -0.55 8.25 7.49 1xr6A1 ILE 125 HA 0.04 0.03 0.53 -0.75 4.18 4.03 1xr6A1 ILE 125 HB 0.19 -0.07 0.11 -0.04 1.89 2.07 1xr6A1 ILE 125 HG12 0.07 0.01 -0.03 -0.04 1.49 1.50 1xr6A1 ILE 125 HG13 0.07 0.16 -0.07 -0.04 1.21 1.34 1xr6A1 ILE 125 HG23 0.03 -0.02 -0.18 -0.04 0.93 0.72 1xr6A1 ILE 125 HD13 0.15 -0.01 -0.03 -0.04 0.88 0.95 1xr6A1 LYS 126 H 0.01 0.14 0.22 -0.55 8.42 8.24 1xr6A1 LYS 126 HA -0.00 0.15 0.78 -0.75 4.32 4.50 1xr6A1 LYS 126 HB2 0.00 0.02 0.13 -0.04 1.87 1.99 1xr6A1 LYS 126 HB3 -0.01 -0.07 0.13 -0.04 1.79 1.81 1xr6A1 LYS 126 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 1xr6A1 LYS 126 HG3 0.02 0.07 -0.22 -0.04 1.46 1.29 1xr6A1 LYS 126 HD2 0.00 -0.04 0.03 -0.04 1.69 1.65 1xr6A1 LYS 126 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 1xr6A1 LYS 126 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 1xr6A1 LYS 126 HE3 0.02 0.14 0.07 -0.04 2.99 3.17 1xr6A1 LYS 127 H -0.03 0.28 0.13 -0.55 8.42 8.25 1xr6A1 LYS 127 HA -0.11 0.04 0.37 -0.75 4.32 3.87 1xr6A1 LYS 127 HB2 -0.03 0.20 0.12 -0.04 1.87 2.12 1xr6A1 LYS 127 HB3 -0.05 0.01 0.02 -0.04 1.79 1.73 1xr6A1 LYS 127 HG2 -0.08 -0.08 0.01 -0.04 1.46 1.27 1xr6A1 LYS 127 HG3 -0.04 -0.04 -0.07 -0.04 1.46 1.28 1xr6A1 LYS 127 HD2 -0.03 0.02 -0.07 -0.04 1.69 1.58 1xr6A1 LYS 127 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.57 1xr6A1 LYS 127 HE2 -0.01 -0.13 -0.04 -0.04 2.99 2.76 1xr6A1 LYS 127 HE3 -0.00 0.11 -0.37 -0.04 2.99 2.69 1xr6A1 ARG 128 H -0.02 0.12 -0.13 -0.55 8.46 7.88 1xr6A1 ARG 128 HA -0.00 0.28 0.59 -0.75 4.34 4.45 1xr6A1 ARG 128 HB2 -0.00 -0.03 0.07 -0.04 1.90 1.90 1xr6A1 ARG 128 HB3 0.01 -0.00 0.10 -0.04 1.80 1.86 1xr6A1 ARG 128 HG2 0.00 0.01 0.08 -0.04 1.67 1.73 1xr6A1 ARG 128 HG3 -0.00 0.12 0.11 -0.04 1.67 1.85 1xr6A1 ARG 128 HD2 0.01 0.01 0.02 -0.04 3.22 3.21 1xr6A1 ARG 128 HD3 0.01 0.00 0.04 -0.04 3.22 3.22 1xr6A1 ASP 129 H -0.02 0.23 -0.36 -0.55 8.40 7.71 1xr6A1 ASP 129 HA 0.00 0.10 0.57 -0.75 4.63 4.55 1xr6A1 ASP 129 HB2 -0.01 0.15 0.05 -0.04 2.71 2.86 1xr6A1 ASP 129 HB3 0.01 0.00 0.05 -0.04 2.70 2.72 1xr6A1 LEU 130 H -0.05 0.30 -0.31 -0.55 8.37 7.76 1xr6A1 LEU 130 HA -0.02 0.06 0.66 -0.75 4.35 4.29 1xr6A1 LEU 130 HB2 -0.11 0.13 0.05 -0.04 1.64 1.68 1xr6A1 LEU 130 HB3 -0.07 -0.13 -0.08 -0.04 1.64 1.32 1xr6A1 LEU 130 HG -0.15 0.05 -0.18 -0.04 1.64 1.33 1xr6A1 LEU 130 HD13 -0.52 -0.01 -0.10 -0.04 0.93 0.26 1xr6A1 LEU 130 HD23 -0.03 0.02 -0.22 -0.04 0.89 0.61 1xr6A1 ILE 131 H -0.02 0.45 0.02 -0.55 8.25 8.16 1xr6A1 ILE 131 HA 0.04 0.11 0.86 -0.75 4.18 4.44 1xr6A1 ILE 131 HB -0.05 0.06 0.07 -0.04 1.89 1.94 1xr6A1 ILE 131 HG12 -0.10 -0.00 -0.12 -0.04 1.49 1.22 1xr6A1 ILE 131 HG13 -0.06 -0.15 -0.42 -0.04 1.21 0.53 1xr6A1 ILE 131 HG23 -0.08 -0.01 -0.26 -0.04 0.93 0.54 1xr6A1 ILE 131 HD13 -0.13 0.01 -0.07 -0.04 0.88 0.65 1xr6A1 ASN 132 H 0.11 0.56 0.18 -0.55 8.53 8.83 1xr6A1 ASN 132 HA 0.06 0.19 0.91 -0.75 4.76 5.16 1xr6A1 ASN 132 HB2 0.04 0.12 0.08 -0.04 2.88 3.09 1xr6A1 ASN 132 HB3 0.06 -0.18 0.23 -0.04 2.79 2.86 1xr6A1 ASN 132 HD21 0.02 0.03 0.04 -0.04 7.03 7.08 1xr6A1 ASN 132 HD22 0.02 0.08 0.04 -0.04 7.74 7.84 1xr6A1 ASN 133 H 0.07 0.21 0.17 -0.55 8.53 8.43 1xr6A1 ASN 133 HA 0.25 0.17 0.33 -0.75 4.76 4.76 1xr6A1 ASN 133 HB2 0.10 0.04 0.07 -0.04 2.88 3.05 1xr6A1 ASN 133 HB3 0.06 -0.01 0.04 -0.04 2.79 2.84 1xr6A1 ASN 133 HD21 0.07 0.04 -0.01 -0.04 7.03 7.09 1xr6A1 ASN 133 HD22 0.05 -0.03 -0.04 -0.04 7.74 7.68 1xr6A1 LYS 134 H 0.03 0.00 -0.01 -0.55 8.42 7.89 1xr6A1 LYS 134 HA -0.01 0.22 0.70 -0.75 4.32 4.48 1xr6A1 LYS 134 HB2 0.01 -0.08 0.12 -0.04 1.87 1.87 1xr6A1 LYS 134 HB3 -0.00 0.07 0.01 -0.04 1.79 1.83 1xr6A1 LYS 134 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 1xr6A1 LYS 134 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 1xr6A1 LYS 134 HD2 0.00 0.08 0.00 -0.04 1.69 1.73 1xr6A1 LYS 134 HD3 0.02 -0.08 -0.29 -0.04 1.68 1.28 1xr6A1 LYS 134 HE2 0.01 0.02 -0.04 -0.04 2.99 2.95 1xr6A1 LYS 134 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1xr6A1 THR 135 H 0.01 -0.01 -0.05 -0.55 8.28 7.68 1xr6A1 THR 135 HA -0.02 0.17 0.55 -0.75 4.39 4.33 1xr6A1 THR 135 HB 0.02 -0.10 0.07 -0.04 4.32 4.26 1xr6A1 THR 135 HG23 0.00 0.02 0.02 -0.04 1.22 1.22 1xr6A1 LYS 136 H -0.03 0.05 -0.61 -0.55 8.42 7.28 1xr6A1 LYS 136 HA -0.19 0.12 0.25 -0.75 4.32 3.75 1xr6A1 LYS 136 HB2 -0.24 0.11 0.17 -0.04 1.87 1.86 1xr6A1 LYS 136 HB3 -0.80 -0.06 0.16 -0.04 1.79 1.05 1xr6A1 LYS 136 HG2 -0.21 0.05 -0.43 -0.04 1.46 0.83 1xr6A1 LYS 136 HG3 -0.27 -0.02 -0.10 -0.04 1.46 1.03 1xr6A1 LYS 136 HD2 -0.89 -0.05 0.02 -0.04 1.69 0.73 1xr6A1 LYS 136 HD3 -0.69 -0.01 0.04 -0.04 1.68 0.97 1xr6A1 LYS 136 HE2 -0.13 0.18 0.10 -0.04 2.99 3.10 1xr6A1 LYS 136 HE3 -0.17 -0.07 0.02 -0.04 2.99 2.73 1xr6A1 ASP 137 H 0.06 0.05 -0.18 -0.55 8.40 7.79 1xr6A1 ASP 137 HA 0.06 0.13 0.60 -0.75 4.63 4.67 1xr6A1 ASP 137 HB2 0.02 0.13 -0.02 -0.04 2.71 2.80 1xr6A1 ASP 137 HB3 0.03 -0.07 0.07 -0.04 2.70 2.70 1xr6A1 ILE 138 H 0.09 0.22 0.13 -0.55 8.25 8.13 1xr6A1 ILE 138 HA 0.06 0.34 1.01 -0.75 4.18 4.84 1xr6A1 ILE 138 HB 0.04 -0.06 0.18 -0.04 1.89 2.01 1xr6A1 ILE 138 HG12 0.18 0.15 0.02 -0.04 1.49 1.80 1xr6A1 ILE 138 HG13 0.08 -0.02 -0.00 -0.04 1.21 1.22 1xr6A1 ILE 138 HG23 0.12 0.03 -0.21 -0.04 0.93 0.83 1xr6A1 ILE 138 HD13 0.08 -0.00 -0.05 -0.04 0.88 0.86 1xr6A1 SER 139 H 0.04 0.18 -0.07 -0.55 8.46 8.06 1xr6A1 SER 139 HA 0.03 0.10 0.46 -0.75 4.49 4.32 1xr6A1 SER 139 HB2 0.02 0.05 0.03 -0.04 3.95 4.01 1xr6A1 SER 139 HB3 0.02 0.06 0.07 -0.04 3.93 4.04 1xr6A1 ARG 140 H 0.03 0.17 -0.03 -0.55 8.46 8.07 1xr6A1 ARG 140 HA 0.03 0.07 0.44 -0.75 4.34 4.12 1xr6A1 ARG 140 HB2 0.02 0.12 0.19 -0.04 1.90 2.18 1xr6A1 ARG 140 HB3 0.02 0.01 0.03 -0.04 1.80 1.82 1xr6A1 ARG 140 HG2 0.02 0.19 0.08 -0.04 1.67 1.92 1xr6A1 ARG 140 HG3 0.03 -0.02 0.05 -0.04 1.67 1.68 1xr6A1 ARG 140 HD2 0.02 -0.20 -0.03 -0.04 3.22 2.97 1xr6A1 ARG 140 HD3 0.02 0.04 0.02 -0.04 3.22 3.26 1xr6A1 LEU 141 H 0.01 0.24 -0.27 -0.55 8.37 7.81 1xr6A1 LEU 141 HA -0.01 0.05 0.46 -0.75 4.35 4.10 1xr6A1 LEU 141 HB2 -0.03 0.04 -0.05 -0.04 1.64 1.56 1xr6A1 LEU 141 HB3 0.01 0.11 0.08 -0.04 1.64 1.80 1xr6A1 LEU 141 HG 0.01 -0.02 -0.27 -0.04 1.64 1.32 1xr6A1 LEU 141 HD13 -0.05 -0.00 -0.08 -0.04 0.93 0.76 1xr6A1 LEU 141 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.73 1xr6A1 LYS 142 H 0.03 0.45 -0.08 -0.55 8.42 8.26 1xr6A1 LYS 142 HA 0.03 0.03 0.43 -0.75 4.32 4.06 1xr6A1 LYS 142 HB2 0.03 0.12 0.19 -0.04 1.87 2.17 1xr6A1 LYS 142 HB3 0.02 -0.01 0.03 -0.04 1.79 1.79 1xr6A1 LYS 142 HG2 0.03 -0.05 0.05 -0.04 1.46 1.45 1xr6A1 LYS 142 HG3 0.03 0.22 0.12 -0.04 1.46 1.79 1xr6A1 LYS 142 HD2 0.03 0.01 0.02 -0.04 1.69 1.71 1xr6A1 LYS 142 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 1xr6A1 LYS 142 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 1xr6A1 LYS 142 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.92 1xr6A1 GLU 143 H 0.03 0.49 -0.16 -0.55 8.60 8.40 1xr6A1 GLU 143 HA 0.01 0.03 0.49 -0.75 4.29 4.07 1xr6A1 GLU 143 HB2 0.03 0.07 0.21 -0.04 2.09 2.35 1xr6A1 GLU 143 HB3 0.02 0.01 -0.04 -0.04 1.99 1.94 1xr6A1 GLU 143 HG2 0.00 -0.01 0.05 -0.04 2.34 2.34 1xr6A1 GLU 143 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 1xr6A1 ALA 144 H 0.07 0.40 -0.28 -0.55 8.40 8.04 1xr6A1 ALA 144 HA 0.12 0.02 0.45 -0.75 4.34 4.17 1xr6A1 ALA 144 HB3 0.26 0.01 0.11 -0.04 1.41 1.76 1xr6A1 LEU 145 H 0.08 0.36 -0.26 -0.55 8.37 8.00 1xr6A1 LEU 145 HA 0.14 0.08 0.53 -0.75 4.35 4.35 1xr6A1 LEU 145 HB2 0.05 0.07 0.15 -0.04 1.64 1.87 1xr6A1 LEU 145 HB3 0.07 -0.02 -0.01 -0.04 1.64 1.64 1xr6A1 LEU 145 HG 0.07 0.18 -0.00 -0.04 1.64 1.85 1xr6A1 LEU 145 HD13 0.04 -0.04 -0.09 -0.04 0.93 0.80 1xr6A1 LEU 145 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.91 1xr6A1 ASP 146 H 0.03 0.40 -0.04 -0.55 8.40 8.25 1xr6A1 ASP 146 HA 0.02 0.03 0.42 -0.75 4.63 4.35 1xr6A1 ASP 146 HB2 -0.01 0.06 0.17 -0.04 2.71 2.89 1xr6A1 ASP 146 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.66 1xr6A1 LYS 147 H -0.05 0.39 -0.18 -0.55 8.42 8.03 1xr6A1 LYS 147 HA -0.13 0.02 0.36 -0.75 4.32 3.81 1xr6A1 LYS 147 HB2 -0.21 -0.00 0.12 -0.04 1.87 1.73 1xr6A1 LYS 147 HB3 -0.34 -0.02 0.19 -0.04 1.79 1.58 1xr6A1 LYS 147 HG2 -1.70 -0.02 -0.09 -0.04 1.46 -0.40 1xr6A1 LYS 147 HG3 -0.49 0.01 -0.12 -0.04 1.46 0.82 1xr6A1 LYS 147 HD2 -0.22 -0.02 -0.01 -0.04 1.69 1.40 1xr6A1 LYS 147 HD3 -0.27 -0.02 -0.02 -0.04 1.68 1.33 1xr6A1 LYS 147 HE2 -0.15 -0.03 -0.03 -0.04 2.99 2.74 1xr6A1 LYS 147 HE3 -0.56 0.02 -0.05 -0.04 2.99 2.36 1xr6A1 TYR 148 H -0.03 0.39 -0.03 -0.55 8.29 8.08 1xr6A1 TYR 148 HA 0.00 0.07 0.40 -0.75 4.56 4.28 1xr6A1 TYR 148 HB2 0.02 0.13 0.14 -0.04 3.06 3.31 1xr6A1 TYR 148 HB3 -0.05 -0.05 0.07 -0.04 2.98 2.91 1xr6A1 TYR 148 HD2 0.01 0.08 0.05 -0.04 7.15 7.25 1xr6A1 TYR 148 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.77 1xr6A1 GLY 149 H 0.11 0.30 -0.25 -0.55 8.43 8.04 1xr6A1 GLY 149 HA2 0.07 0.09 0.28 -0.51 4.01 3.95 1xr6A1 GLY 149 HA3 0.08 0.04 0.34 -0.51 4.01 3.95 1xr6A1 VAL 150 H 0.07 0.26 0.20 -0.55 8.24 8.22 1xr6A1 VAL 150 HA 0.11 0.03 0.69 -0.75 4.13 4.20 1xr6A1 VAL 150 HB 0.06 0.01 -0.03 -0.04 2.12 2.12 1xr6A1 VAL 150 HG13 0.07 -0.04 -0.07 -0.04 0.97 0.89 1xr6A1 VAL 150 HG23 0.09 0.01 -0.17 -0.04 0.95 0.83 1xr6A1 ASP 151 H 0.11 0.04 0.12 -0.55 8.40 8.11 1xr6A1 ASP 151 HA 0.08 -0.00 0.36 -0.75 4.63 4.31 1xr6A1 ASP 151 HB2 0.06 -0.09 -0.08 -0.04 2.71 2.56 1xr6A1 ASP 151 HB3 0.04 0.19 0.13 -0.04 2.70 3.02 1xr6A1 LEU 152 H 0.08 -0.09 0.02 -0.55 8.37 7.83 1xr6A1 LEU 152 HA 0.02 0.26 0.63 -0.75 4.35 4.50 1xr6A1 LEU 152 HB2 0.12 -0.19 0.03 -0.04 1.64 1.56 1xr6A1 LEU 152 HB3 0.17 0.06 0.02 -0.04 1.64 1.85 1xr6A1 LEU 152 HG 0.11 -0.14 -0.45 -0.04 1.64 1.12 1xr6A1 LEU 152 HD13 0.13 -0.00 -0.13 -0.04 0.93 0.89 1xr6A1 LEU 152 HD23 0.18 0.09 -0.13 -0.04 0.89 0.99 1xr6A1 PRO 153 HA -0.13 0.14 0.42 -0.51 4.44 4.36 1xr6A1 PRO 153 HB2 -0.19 -0.01 -0.28 -0.04 2.28 1.76 1xr6A1 PRO 153 HB3 -0.04 0.06 -0.13 -0.04 2.02 1.87 1xr6A1 PRO 153 HG2 -0.89 -0.07 0.01 -0.04 2.03 1.04 1xr6A1 PRO 153 HG3 -0.48 0.11 -0.01 -0.04 2.03 1.62 1xr6A1 PRO 153 HD2 -0.23 0.05 0.17 -0.04 3.68 3.63 1xr6A1 PRO 153 HD3 -0.17 0.24 0.14 -0.04 3.65 3.81 1xr6A1 MET 154 H -0.22 0.70 0.29 -0.55 8.47 8.69 1xr6A1 MET 154 HA -0.01 0.07 0.72 -0.75 4.52 4.55 1xr6A1 MET 154 HB2 -0.15 0.08 0.12 -0.04 2.15 2.16 1xr6A1 MET 154 HB3 0.03 -0.04 -0.41 -0.04 2.03 1.57 1xr6A1 MET 154 HG2 -0.03 -0.15 -0.18 -0.04 2.63 2.23 1xr6A1 MET 154 HG3 -0.13 0.07 0.05 -0.04 2.56 2.51 1xr6A1 MET 154 HE3 -0.10 -0.02 0.03 -0.04 2.10 1.98 1xr6A1 ILE 155 H 0.02 0.31 0.25 -0.55 8.25 8.28 1xr6A1 ILE 155 HA -0.08 0.24 0.74 -0.75 4.18 4.32 1xr6A1 ILE 155 HB -0.16 -0.07 0.15 -0.04 1.89 1.76 1xr6A1 ILE 155 HG12 -0.00 0.10 -0.03 -0.04 1.49 1.52 1xr6A1 ILE 155 HG13 0.06 0.03 0.00 -0.04 1.21 1.26 1xr6A1 ILE 155 HG23 -0.68 0.01 -0.16 -0.04 0.93 0.05 1xr6A1 ILE 155 HD13 0.15 -0.05 -0.11 -0.04 0.88 0.83 1xr6A1 THR 156 H -0.01 0.47 0.26 -0.55 8.28 8.45 1xr6A1 THR 156 HA -0.01 0.32 1.06 -0.75 4.39 5.00 1xr6A1 THR 156 HB -0.05 0.03 -0.08 -0.04 4.32 4.18 1xr6A1 THR 156 HG23 0.11 0.02 -0.18 -0.04 1.22 1.13 1xr6A1 PHE 157 H 0.15 0.59 0.37 -0.55 8.34 8.90 1xr6A1 PHE 157 HA 0.16 0.07 0.87 -0.75 4.62 4.97 1xr6A1 PHE 157 HB2 0.05 -0.03 0.16 -0.04 3.15 3.29 1xr6A1 PHE 157 HB3 0.07 0.13 0.07 -0.04 3.06 3.28 1xr6A1 PHE 157 HD2 0.07 0.04 0.06 -0.04 7.28 7.41 1xr6A1 PHE 157 HE2 0.07 -0.01 -0.00 -0.04 7.38 7.40 1xr6A1 PHE 157 HZ 0.07 -0.09 -0.02 -0.04 7.32 7.24 1xr6A1 LEU 158 H 0.30 0.11 0.16 -0.55 8.37 8.39 1xr6A1 LEU 158 HA 0.08 0.20 0.71 -0.75 4.35 4.59 1xr6A1 LEU 158 HB2 0.22 -0.02 0.13 -0.04 1.64 1.93 1xr6A1 LEU 158 HB3 0.16 0.06 -0.07 -0.04 1.64 1.75 1xr6A1 LEU 158 HG 0.22 0.10 -0.01 -0.04 1.64 1.91 1xr6A1 LEU 158 HD13 0.05 -0.00 -0.09 -0.04 0.93 0.85 1xr6A1 LEU 158 HD23 0.40 -0.02 0.00 -0.04 0.89 1.23 1xr6A1 LYS 159 H 0.05 0.51 0.13 -0.55 8.42 8.56 1xr6A1 LYS 159 HA 0.04 0.08 0.63 -0.75 4.32 4.31 1xr6A1 LYS 159 HB2 0.02 0.01 -0.20 -0.04 1.87 1.65 1xr6A1 LYS 159 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 1xr6A1 LYS 159 HG2 -0.01 -0.04 -0.19 -0.04 1.46 1.18 1xr6A1 LYS 159 HG3 -0.01 0.05 -0.38 -0.04 1.46 1.08 1xr6A1 LYS 159 HD2 -0.01 -0.00 -0.12 -0.04 1.69 1.52 1xr6A1 LYS 159 HD3 0.00 0.02 -0.13 -0.04 1.68 1.53 1xr6A1 LYS 159 HE2 -0.01 0.01 -0.17 -0.04 2.99 2.78 1xr6A1 LYS 159 HE3 -0.02 -0.02 -0.10 -0.04 2.99 2.81 1xr6A1 ASP 160 H 0.02 0.20 0.09 -0.55 8.40 8.16 1xr6A1 ASP 160 HA 0.00 0.09 0.51 -0.75 4.63 4.48 1xr6A1 ASP 160 HB2 0.02 0.10 0.04 -0.04 2.71 2.83 1xr6A1 ASP 160 HB3 0.00 -0.01 0.20 -0.04 2.70 2.86 1xr6A1 GLU 161 H -0.04 0.32 0.28 -0.55 8.60 8.61 1xr6A1 GLU 161 HA -0.06 0.06 0.58 -0.75 4.29 4.12 1xr6A1 GLU 161 HB2 -0.05 -0.00 0.02 -0.04 2.09 2.02 1xr6A1 GLU 161 HB3 -0.03 0.04 -0.35 -0.04 1.99 1.60 1xr6A1 GLU 161 HG2 -0.03 0.13 -0.23 -0.04 2.34 2.17 1xr6A1 GLU 161 HG3 -0.05 0.09 -0.39 -0.04 2.34 1.95 1xr6A1 LEU 162 H -0.11 0.11 0.05 -0.55 8.37 7.88 1xr6A1 LEU 162 HA -0.28 0.13 0.29 -0.75 4.35 3.73 1xr6A1 LEU 162 HB2 -0.11 -0.04 0.03 -0.04 1.64 1.49 1xr6A1 LEU 162 HB3 -0.12 -0.01 -0.22 -0.04 1.64 1.25 1xr6A1 LEU 162 HG -0.34 0.02 -0.28 -0.04 1.64 1.00 1xr6A1 LEU 162 HD13 -1.14 -0.01 -0.37 -0.04 0.93 -0.63 1xr6A1 LEU 162 HD23 0.01 0.00 -0.15 -0.04 0.89 0.71 1xr6A1 ARG 163 H -0.15 0.70 0.25 -0.55 8.46 8.72 1xr6A1 ARG 163 HA -0.05 0.10 0.66 -0.75 4.34 4.30 1xr6A1 ARG 163 HB2 -0.05 0.06 -0.09 -0.04 1.90 1.78 1xr6A1 ARG 163 HB3 -0.03 -0.07 0.05 -0.04 1.80 1.71 1xr6A1 ARG 163 HG2 -0.05 0.12 -0.49 -0.04 1.67 1.21 1xr6A1 ARG 163 HG3 -0.04 -0.02 -0.12 -0.04 1.67 1.45 1xr6A1 ARG 163 HD2 -0.01 -0.08 0.10 -0.04 3.22 3.19 1xr6A1 ARG 163 HD3 -0.01 0.10 0.03 -0.04 3.22 3.29 1xr6A1 LYS 164 H -0.02 0.13 0.11 -0.55 8.42 8.08 1xr6A1 LYS 164 HA -0.00 0.10 0.54 -0.75 4.32 4.21 1xr6A1 LYS 164 HB2 -0.00 -0.06 0.05 -0.04 1.87 1.81 1xr6A1 LYS 164 HB3 0.00 -0.02 0.10 -0.04 1.79 1.84 1xr6A1 LYS 164 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 1xr6A1 LYS 164 HG3 -0.01 0.04 0.05 -0.04 1.46 1.50 1xr6A1 LYS 164 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 1xr6A1 LYS 164 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 1xr6A1 LYS 164 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.90 1xr6A1 LYS 164 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 1xr6A1 LYS 165 H 0.02 0.19 0.13 -0.55 8.42 8.20 1xr6A1 LYS 165 HA 0.01 0.14 0.38 -0.75 4.32 4.10 1xr6A1 LYS 165 HB2 0.03 -0.02 0.18 -0.04 1.87 2.01 1xr6A1 LYS 165 HB3 0.02 0.02 -0.02 -0.04 1.79 1.77 1xr6A1 LYS 165 HG2 0.03 -0.02 0.06 -0.04 1.46 1.49 1xr6A1 LYS 165 HG3 0.05 0.18 0.11 -0.04 1.46 1.75 1xr6A1 LYS 165 HD2 0.04 -0.06 0.05 -0.04 1.69 1.68 1xr6A1 LYS 165 HD3 0.04 -0.01 0.02 -0.04 1.68 1.68 1xr6A1 LYS 165 HE2 0.07 -0.01 0.02 -0.04 2.99 3.03 1xr6A1 LYS 165 HE3 0.08 0.18 0.10 -0.04 2.99 3.31 1xr6A1 GLU 166 H 0.01 0.08 -0.12 -0.55 8.60 8.02 1xr6A1 GLU 166 HA 0.01 0.11 0.36 -0.75 4.29 4.01 1xr6A1 GLU 166 HB2 0.00 0.01 -0.05 -0.04 2.09 2.01 1xr6A1 GLU 166 HB3 0.01 0.07 0.03 -0.04 1.99 2.06 1xr6A1 GLU 166 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 1xr6A1 GLU 166 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1xr6A1 LYS 167 H 0.00 0.14 -0.43 -0.55 8.42 7.58 1xr6A1 LYS 167 HA 0.01 0.06 0.45 -0.75 4.32 4.09 1xr6A1 LYS 167 HB2 -0.01 0.08 0.01 -0.04 1.87 1.91 1xr6A1 LYS 167 HB3 0.00 0.19 0.07 -0.04 1.79 2.01 1xr6A1 LYS 167 HG2 -0.00 0.06 -0.01 -0.04 1.46 1.47 1xr6A1 LYS 167 HG3 -0.00 -0.13 -0.06 -0.04 1.46 1.23 1xr6A1 LYS 167 HD2 -0.01 -0.17 0.05 -0.04 1.69 1.52 1xr6A1 LYS 167 HD3 -0.01 0.11 0.05 -0.04 1.68 1.78 1xr6A1 LYS 167 HE2 -0.01 0.06 0.00 -0.04 2.99 2.99 1xr6A1 LYS 167 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1xr6A1 ILE 168 H 0.00 0.36 -0.34 -0.55 8.25 7.72 1xr6A1 ILE 168 HA 0.01 0.02 0.53 -0.75 4.18 3.97 1xr6A1 ILE 168 HB 0.01 0.12 0.12 -0.04 1.89 2.10 1xr6A1 ILE 168 HG12 -0.01 0.14 -0.10 -0.04 1.49 1.49 1xr6A1 ILE 168 HG13 -0.01 -0.02 -0.09 -0.04 1.21 1.04 1xr6A1 ILE 168 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 1xr6A1 ILE 168 HD13 -0.04 0.05 -0.23 -0.04 0.88 0.61 1xr6A1 SER 169 H 0.01 0.35 -0.04 -0.55 8.46 8.24 1xr6A1 SER 169 HA 0.02 0.22 0.39 -0.75 4.49 4.37 1xr6A1 SER 169 HB2 0.02 0.04 0.10 -0.04 3.95 4.07 1xr6A1 SER 169 HB3 0.02 0.00 0.05 -0.04 3.93 3.96 1xr6A1 ALA 170 H 0.02 0.36 -0.20 -0.55 8.40 8.04 1xr6A1 ALA 170 HA 0.04 0.07 0.28 -0.75 4.34 3.98 1xr6A1 ALA 170 HB3 0.02 -0.00 0.06 -0.04 1.41 1.45 1xr6A1 GLY 171 H 0.07 0.33 -0.83 -0.55 8.43 7.45 1xr6A1 GLY 171 HA2 0.22 0.03 0.23 -0.51 4.01 3.97 1xr6A1 GLY 171 HA3 0.22 0.01 0.26 -0.51 4.01 3.99 1xr6A1 LYS 172 H 0.05 0.24 -0.33 -0.55 8.42 7.82 1xr6A1 LYS 172 HA -0.01 0.17 0.34 -0.75 4.32 4.07 1xr6A1 LYS 172 HB2 0.01 -0.09 0.16 -0.04 1.87 1.91 1xr6A1 LYS 172 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.76 1xr6A1 LYS 172 HG2 0.00 0.18 -0.20 -0.04 1.46 1.40 1xr6A1 LYS 172 HG3 0.01 -0.09 -0.07 -0.04 1.46 1.27 1xr6A1 LYS 172 HD2 -0.01 0.00 -0.06 -0.04 1.69 1.58 1xr6A1 LYS 172 HD3 -0.01 -0.09 -0.04 -0.04 1.68 1.49 1xr6A1 LYS 172 HE2 -0.04 0.01 -0.08 -0.04 2.99 2.84 1xr6A1 LYS 172 HE3 -0.04 0.11 -0.08 -0.04 2.99 2.94 1xr6A1 THR 173 H 0.06 0.54 0.02 -0.55 8.28 8.35 1xr6A1 THR 173 HA 0.02 0.06 0.87 -0.75 4.39 4.59 1xr6A1 THR 173 HB 0.07 -0.09 0.08 -0.04 4.32 4.35 1xr6A1 THR 173 HG23 0.32 0.10 -0.07 -0.04 1.22 1.52 1xr6A1 ARG 174 H -0.01 0.09 0.14 -0.55 8.46 8.13 1xr6A1 ARG 174 HA -0.08 0.14 0.36 -0.75 4.34 4.01 1xr6A1 ARG 174 HB2 -0.02 -0.02 0.04 -0.04 1.90 1.85 1xr6A1 ARG 174 HB3 -0.04 -0.01 0.10 -0.04 1.80 1.81 1xr6A1 ARG 174 HG2 -0.04 0.05 -0.09 -0.04 1.67 1.55 1xr6A1 ARG 174 HG3 -0.03 0.02 0.04 -0.04 1.67 1.66 1xr6A1 ARG 174 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.15 1xr6A1 ARG 174 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.13 1xr6A1 VAL 175 H -0.08 0.17 0.21 -0.55 8.24 7.99 1xr6A1 VAL 175 HA -0.04 0.25 1.00 -0.75 4.13 4.60 1xr6A1 VAL 175 HB -0.15 -0.05 -0.06 -0.04 2.12 1.81 1xr6A1 VAL 175 HG13 -0.20 0.01 -0.15 -0.04 0.97 0.58 1xr6A1 VAL 175 HG23 -0.26 0.04 -0.11 -0.04 0.95 0.57 1xr6A1 ILE 176 H 0.06 0.68 0.29 -0.55 8.25 8.74 1xr6A1 ILE 176 HA 0.03 0.35 0.91 -0.75 4.18 4.71 1xr6A1 ILE 176 HB 0.05 0.06 0.13 -0.04 1.89 2.09 1xr6A1 ILE 176 HG12 0.25 -0.07 0.02 -0.04 1.49 1.65 1xr6A1 ILE 176 HG13 0.18 0.02 -0.49 -0.04 1.21 0.87 1xr6A1 ILE 176 HG23 0.06 0.02 -0.16 -0.04 0.93 0.82 1xr6A1 ILE 176 HD13 0.07 0.02 0.02 -0.04 0.88 0.94 1xr6A1 GLU 177 H 0.06 0.57 -0.03 -0.55 8.60 8.65 1xr6A1 GLU 177 HA 0.07 0.18 0.60 -0.75 4.29 4.39 1xr6A1 GLU 177 HB2 0.07 -0.09 -0.08 -0.04 2.09 1.95 1xr6A1 GLU 177 HB3 0.17 0.03 -0.10 -0.04 1.99 2.04 1xr6A1 GLU 177 HG2 -0.04 0.05 -0.19 -0.04 2.34 2.12 1xr6A1 GLU 177 HG3 -0.02 0.01 -0.38 -0.04 2.34 1.90 1xr6A1 ALA 178 H 0.14 0.60 0.18 -0.55 8.40 8.76 1xr6A1 ALA 178 HA 0.10 0.05 0.48 -0.75 4.34 4.21 1xr6A1 ALA 178 HB3 0.29 0.01 0.07 -0.04 1.41 1.73 1xr6A1 SER 179 H 0.05 0.05 0.22 -0.55 8.46 8.23 1xr6A1 SER 179 HA 0.04 0.16 0.69 -0.75 4.49 4.63 1xr6A1 SER 179 HB2 0.03 0.02 0.09 -0.04 3.95 4.05 1xr6A1 SER 179 HB3 -0.02 0.11 0.09 -0.04 3.93 4.07 1xr6A1 SER 180 H 0.10 0.20 0.16 -0.55 8.46 8.37 1xr6A1 SER 180 HA 0.18 0.24 0.64 -0.75 4.49 4.80 1xr6A1 SER 180 HB2 0.16 0.17 0.22 -0.04 3.95 4.46 1xr6A1 SER 180 HB3 0.14 -0.24 0.14 -0.04 3.93 3.94 1xr6A1 ILE 181 H 0.18 0.65 0.29 -0.55 8.25 8.82 1xr6A1 ILE 181 HA 0.07 0.05 0.47 -0.75 4.18 4.01 1xr6A1 ILE 181 HB -0.01 0.05 0.19 -0.04 1.89 2.09 1xr6A1 ILE 181 HG12 -0.00 -0.03 -0.09 -0.04 1.49 1.32 1xr6A1 ILE 181 HG13 -0.00 0.01 0.06 -0.04 1.21 1.24 1xr6A1 ILE 181 HG23 -0.05 0.02 -0.05 -0.04 0.93 0.82 1xr6A1 ILE 181 HD13 -0.09 0.01 -0.03 -0.04 0.88 0.73 1xr6A1 ASN 182 H 0.21 0.17 -0.23 -0.55 8.53 8.14 1xr6A1 ASN 182 HA 0.13 0.06 0.33 -0.75 4.76 4.52 1xr6A1 ASN 182 HB2 0.18 -0.08 0.07 -0.04 2.88 3.01 1xr6A1 ASN 182 HB3 0.15 0.20 0.07 -0.04 2.79 3.16 1xr6A1 ASN 182 HD21 0.32 0.13 0.03 -0.04 7.03 7.47 1xr6A1 ASN 182 HD22 0.20 0.69 0.08 -0.04 7.74 8.66 1xr6A1 ASP 183 H 0.14 0.20 -0.27 -0.55 8.40 7.92 1xr6A1 ASP 183 HA 0.22 0.10 0.69 -0.75 4.63 4.88 1xr6A1 ASP 183 HB2 0.11 0.08 0.12 -0.04 2.71 2.98 1xr6A1 ASP 183 HB3 0.20 0.03 0.05 -0.04 2.70 2.95 1xr6A1 THR 184 H 0.11 0.49 -0.06 -0.55 8.28 8.27 1xr6A1 THR 184 HA 0.12 -0.01 0.46 -0.75 4.39 4.21 1xr6A1 THR 184 HB 0.07 -0.05 0.04 -0.04 4.32 4.34 1xr6A1 THR 184 HG23 0.03 0.05 -0.03 -0.04 1.22 1.23 1xr6A1 ILE 185 H 0.11 0.67 -0.15 -0.55 8.25 8.34 1xr6A1 ILE 185 HA 0.09 0.05 0.41 -0.75 4.18 3.98 1xr6A1 ILE 185 HB 0.09 0.15 0.07 -0.04 1.89 2.16 1xr6A1 ILE 185 HG12 0.04 0.16 0.03 -0.04 1.49 1.68 1xr6A1 ILE 185 HG13 0.02 -0.06 -0.08 -0.04 1.21 1.05 1xr6A1 ILE 185 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.75 1xr6A1 ILE 185 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.73 1xr6A1 LEU 186 H 0.18 0.29 -0.35 -0.55 8.37 7.94 1xr6A1 LEU 186 HA 0.07 0.05 0.46 -0.75 4.35 4.17 1xr6A1 LEU 186 HB2 0.11 0.13 0.17 -0.04 1.64 2.01 1xr6A1 LEU 186 HB3 0.23 0.08 0.19 -0.04 1.64 2.10 1xr6A1 LEU 186 HG -0.05 -0.03 -0.14 -0.04 1.64 1.37 1xr6A1 LEU 186 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.93 1xr6A1 LEU 186 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.89 1xr6A1 PHE 187 H 0.49 0.53 -0.12 -0.55 8.34 8.68 1xr6A1 PHE 187 HA 0.25 0.03 0.51 -0.75 4.62 4.65 1xr6A1 PHE 187 HB2 0.24 0.07 0.13 -0.04 3.15 3.54 1xr6A1 PHE 187 HB3 0.43 -0.02 -0.11 -0.04 3.06 3.33 1xr6A1 PHE 187 HD2 0.37 0.13 0.04 -0.04 7.28 7.77 1xr6A1 PHE 187 HE2 0.14 -0.03 -0.06 -0.04 7.38 7.39 1xr6A1 PHE 187 HZ 0.11 0.15 -0.03 -0.04 7.32 7.51 1xr6A1 ARG 188 H 0.27 0.53 -0.19 -0.55 8.46 8.52 1xr6A1 ARG 188 HA 0.18 0.01 0.41 -0.75 4.34 4.18 1xr6A1 ARG 188 HB2 0.13 0.10 0.12 -0.04 1.90 2.21 1xr6A1 ARG 188 HB3 0.12 -0.02 -0.01 -0.04 1.80 1.85 1xr6A1 ARG 188 HG2 0.30 -0.07 -0.01 -0.04 1.67 1.85 1xr6A1 ARG 188 HG3 0.24 0.11 0.03 -0.04 1.67 2.01 1xr6A1 ARG 188 HD2 0.10 -0.08 -0.12 -0.04 3.22 3.07 1xr6A1 ARG 188 HD3 0.09 0.18 0.03 -0.04 3.22 3.48 1xr6A1 THR 189 H 0.08 0.39 -0.32 -0.55 8.28 7.87 1xr6A1 THR 189 HA 0.01 0.02 0.39 -0.75 4.39 4.05 1xr6A1 THR 189 HB 0.02 0.09 0.23 -0.04 4.32 4.62 1xr6A1 THR 189 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.07 1xr6A1 THR 190 H -0.11 0.34 -0.20 -0.55 8.28 7.76 1xr6A1 THR 190 HA -0.18 0.11 0.57 -0.75 4.39 4.15 1xr6A1 THR 190 HB -0.65 -0.02 0.07 -0.04 4.32 3.68 1xr6A1 THR 190 HG23 -0.20 0.02 0.05 -0.04 1.22 1.04 1xr6A1 PHE 191 H -0.17 0.57 -0.00 -0.55 8.34 8.19 1xr6A1 PHE 191 HA -0.21 0.22 0.65 -0.75 4.62 4.53 1xr6A1 PHE 191 HB2 -0.71 0.14 0.09 -0.04 3.15 2.63 1xr6A1 PHE 191 HB3 -0.85 -0.11 0.16 -0.04 3.06 2.23 1xr6A1 PHE 191 HD2 -0.33 0.06 0.04 -0.04 7.28 7.00 1xr6A1 PHE 191 HE2 -0.22 0.00 -0.03 -0.04 7.38 7.09 1xr6A1 PHE 191 HZ -0.11 -0.05 -0.02 -0.04 7.32 7.10 1xr6A1 GLY 192 H -0.08 0.33 -0.39 -0.55 8.43 7.75 1xr6A1 GLY 192 HA2 -0.10 -0.05 0.30 -0.51 4.01 3.65 1xr6A1 GLY 192 HA3 0.00 0.17 0.32 -0.51 4.01 3.99 1xr6A1 ASN 193 H 0.08 0.27 -0.21 -0.55 8.53 8.12 1xr6A1 ASN 193 HA 0.09 0.05 0.50 -0.75 4.76 4.64 1xr6A1 ASN 193 HB2 0.19 0.30 0.10 -0.04 2.88 3.42 1xr6A1 ASN 193 HB3 0.13 -0.11 0.08 -0.04 2.79 2.84 1xr6A1 ASN 193 HD21 0.05 -0.04 -0.03 -0.04 7.03 6.97 1xr6A1 ASN 193 HD22 0.07 -0.02 0.04 -0.04 7.74 7.78 1xr6A1 LEU 194 H 0.04 0.21 -0.26 -0.55 8.37 7.81 1xr6A1 LEU 194 HA 0.15 0.10 0.54 -0.75 4.35 4.39 1xr6A1 LEU 194 HB2 -0.39 0.04 0.06 -0.04 1.64 1.31 1xr6A1 LEU 194 HB3 -0.37 0.17 0.18 -0.04 1.64 1.58 1xr6A1 LEU 194 HG -0.19 -0.05 -0.31 -0.04 1.64 1.05 1xr6A1 LEU 194 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 1xr6A1 LEU 194 HD23 -0.30 -0.01 -0.04 -0.04 0.89 0.50 1xr6A1 PHE 195 H -0.20 0.49 -0.04 -0.55 8.34 8.03 1xr6A1 PHE 195 HA -0.32 -0.03 0.31 -0.75 4.62 3.82 1xr6A1 PHE 195 HB2 0.00 0.15 0.07 -0.04 3.15 3.34 1xr6A1 PHE 195 HB3 -0.12 -0.05 -0.00 -0.04 3.06 2.85 1xr6A1 PHE 195 HD2 -0.19 0.00 -0.07 -0.04 7.28 6.98 1xr6A1 PHE 195 HE2 -0.46 -0.02 -0.10 -0.04 7.38 6.75 1xr6A1 PHE 195 HZ -0.14 0.03 -0.00 -0.04 7.32 7.17 1xr6A1 SER 196 H 0.14 0.41 -0.36 -0.55 8.46 8.11 1xr6A1 SER 196 HA 0.22 0.03 0.10 -0.75 4.49 4.09 1xr6A1 SER 196 HB2 0.13 -0.05 0.00 -0.04 3.95 3.99 1xr6A1 SER 196 HB3 0.11 0.05 0.16 -0.04 3.93 4.21 1xr6A1 LYS 197 H 0.14 0.45 -0.19 -0.55 8.42 8.26 1xr6A1 LYS 197 HA 0.08 0.02 0.33 -0.75 4.32 3.99 1xr6A1 LYS 197 HB2 0.17 0.10 0.18 -0.04 1.87 2.28 1xr6A1 LYS 197 HB3 0.08 -0.01 -0.06 -0.04 1.79 1.76 1xr6A1 LYS 197 HG2 0.09 -0.06 0.06 -0.04 1.46 1.50 1xr6A1 LYS 197 HG3 0.10 -0.06 0.02 -0.04 1.46 1.49 1xr6A1 LYS 197 HD2 0.04 -0.00 -0.05 -0.04 1.69 1.63 1xr6A1 LYS 197 HD3 0.04 -0.06 0.02 -0.04 1.68 1.64 1xr6A1 LYS 197 HE2 0.05 -0.13 0.02 -0.04 2.99 2.89 1xr6A1 LYS 197 HE3 0.05 0.13 -0.15 -0.04 2.99 2.98 1xr6A1 PHE 198 H 0.29 0.44 -0.27 -0.55 8.34 8.25 1xr6A1 PHE 198 HA -0.03 0.05 0.42 -0.75 4.62 4.31 1xr6A1 PHE 198 HB2 -0.17 0.10 0.12 -0.04 3.15 3.15 1xr6A1 PHE 198 HB3 -0.21 -0.08 -0.06 -0.04 3.06 2.66 1xr6A1 PHE 198 HD2 -0.05 0.02 -0.02 -0.04 7.28 7.19 1xr6A1 PHE 198 HE2 0.03 0.02 -0.05 -0.04 7.38 7.34 1xr6A1 PHE 198 HZ 0.09 0.04 0.00 -0.04 7.32 7.41 1xr6A1 HIS 199 H -0.00 0.49 -0.13 -0.55 8.41 8.22 1xr6A1 HIS 199 HA 0.01 0.13 0.34 -0.75 4.63 4.35 1xr6A1 HIS 199 HB2 0.06 0.16 0.23 -0.04 3.26 3.67 1xr6A1 HIS 199 HB3 0.02 -0.10 0.11 -0.04 3.20 3.19 1xr6A1 HIS 199 HD2 -0.06 0.13 -0.33 -0.04 6.97 6.66 1xr6A1 HIS 199 HE1 -0.06 -0.12 -0.02 -0.04 7.75 7.50 1xr6A1 LEU 200 H 0.11 0.38 -0.25 -0.55 8.37 8.06 1xr6A1 LEU 200 HA 0.07 0.04 0.62 -0.75 4.35 4.32 1xr6A1 LEU 200 HB2 0.06 0.10 0.03 -0.04 1.64 1.78 1xr6A1 LEU 200 HB3 0.05 -0.07 0.06 -0.04 1.64 1.64 1xr6A1 LEU 200 HG 0.10 0.08 0.02 -0.04 1.64 1.81 1xr6A1 LEU 200 HD13 0.06 -0.02 -0.16 -0.04 0.93 0.77 1xr6A1 LEU 200 HD23 0.06 -0.04 -0.03 -0.04 0.89 0.83 1xr6A1 ASN 201 H 0.01 0.32 -0.43 -0.55 8.53 7.89 1xr6A1 ASN 201 HA 0.03 0.16 0.88 -0.75 4.76 5.08 1xr6A1 ASN 201 HB2 -0.08 0.10 0.16 -0.04 2.88 3.02 1xr6A1 ASN 201 HB3 -0.03 -0.15 0.11 -0.04 2.79 2.68 1xr6A1 ASN 201 HD21 0.02 -0.07 -0.09 -0.04 7.03 6.85 1xr6A1 ASN 201 HD22 0.01 0.42 0.04 -0.04 7.74 8.17 1xr6A1 PRO 202 HA -0.04 0.10 0.56 -0.51 4.44 4.55 1xr6A1 PRO 202 HB2 -0.60 -0.08 -0.01 -0.04 2.28 1.55 1xr6A1 PRO 202 HB3 -0.21 0.03 -0.06 -0.04 2.02 1.73 1xr6A1 PRO 202 HG2 0.12 -0.05 0.04 -0.04 2.03 2.11 1xr6A1 PRO 202 HG3 -0.08 -0.01 -0.04 -0.04 2.03 1.86 1xr6A1 PRO 202 HD2 0.06 0.18 -0.22 -0.04 3.68 3.66 1xr6A1 PRO 202 HD3 0.02 0.31 -0.39 -0.04 3.65 3.54 1xr6A1 GLY 203 H 0.11 0.51 0.43 -0.55 8.43 8.93 1xr6A1 GLY 203 HA2 0.33 0.03 0.26 -0.51 4.01 4.12 1xr6A1 GLY 203 HA3 0.17 0.13 0.77 -0.51 4.01 4.57 1xr6A1 VAL 204 H 0.05 0.20 0.15 -0.55 8.24 8.09 1xr6A1 VAL 204 HA 0.05 0.29 0.31 -0.75 4.13 4.02 1xr6A1 VAL 204 HB 0.02 -0.04 -0.00 -0.04 2.12 2.06 1xr6A1 VAL 204 HG13 0.01 0.03 -0.04 -0.04 0.97 0.93 1xr6A1 VAL 204 HG23 0.02 0.03 0.07 -0.04 0.95 1.03 1xr6A1 VAL 205 H 0.01 0.03 -0.12 -0.55 8.24 7.61 1xr6A1 VAL 205 HA 0.00 0.19 0.81 -0.75 4.13 4.38 1xr6A1 VAL 205 HB -0.04 -0.01 0.05 -0.04 2.12 2.07 1xr6A1 VAL 205 HG13 -0.05 0.01 -0.11 -0.04 0.97 0.78 1xr6A1 VAL 205 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 1xr6A1 THR 206 H -0.11 0.12 0.01 -0.55 8.28 7.76 1xr6A1 THR 206 HA -0.33 0.12 0.65 -0.75 4.39 4.08 1xr6A1 THR 206 HB -1.03 -0.09 0.05 -0.04 4.32 3.21 1xr6A1 THR 206 HG23 -0.52 0.01 0.03 -0.04 1.22 0.70 1xr6A1 GLY 207 H 0.02 0.08 -0.14 -0.55 8.43 7.84 1xr6A1 GLY 207 HA2 0.06 0.33 0.45 -0.51 4.01 4.34 1xr6A1 GLY 207 HA3 0.09 0.03 0.51 -0.51 4.01 4.13 1xr6A1 SER 208 H 0.02 0.19 0.08 -0.55 8.46 8.20 1xr6A1 SER 208 HA 0.11 0.29 1.14 -0.75 4.49 5.27 1xr6A1 SER 208 HB2 0.06 -0.25 0.15 -0.04 3.95 3.86 1xr6A1 SER 208 HB3 0.25 0.09 -0.14 -0.04 3.93 4.09 1xr6A1 ALA 209 H 0.06 0.47 0.24 -0.55 8.40 8.62 1xr6A1 ALA 209 HA -0.21 0.21 0.75 -0.75 4.34 4.34 1xr6A1 ALA 209 HB3 0.35 -0.01 -0.08 -0.04 1.41 1.63 1xr6A1 VAL 210 H -0.20 0.11 -0.01 -0.55 8.24 7.59 1xr6A1 VAL 210 HA -1.18 -0.03 0.42 -0.75 4.13 2.59 1xr6A1 VAL 210 HB -0.15 0.10 0.03 -0.04 2.12 2.06 1xr6A1 VAL 210 HG13 -0.15 -0.01 -0.14 -0.04 0.97 0.63 1xr6A1 VAL 210 HG23 -0.57 -0.01 0.01 -0.04 0.95 0.34 1xr6A1 GLY 211 H -0.03 0.07 0.22 -0.55 8.43 8.14 1xr6A1 GLY 211 HA2 -0.05 -0.05 0.36 -0.51 4.01 3.75 1xr6A1 GLY 211 HA3 0.01 0.18 0.62 -0.51 4.01 4.30 1xr6A1 CYS 212 H -0.05 0.32 -0.25 -0.55 8.50 7.98 1xr6A1 CYS 212 HA -0.09 0.12 0.28 -0.75 4.58 4.14 1xr6A1 CYS 212 HB2 -0.61 -0.03 0.00 -0.04 2.97 2.29 1xr6A1 CYS 212 HB3 -0.41 0.09 -0.02 -0.04 2.97 2.60 1xr6A1 ASP 213 H 0.06 0.19 0.15 -0.55 8.40 8.24 1xr6A1 ASP 213 HA 0.03 0.22 0.86 -0.75 4.63 4.99 1xr6A1 ASP 213 HB2 0.03 0.13 0.11 -0.04 2.71 2.94 1xr6A1 ASP 213 HB3 0.07 -0.03 0.26 -0.04 2.70 2.96 1xr6A1 PRO 214 HA 0.43 0.01 0.30 -0.51 4.44 4.67 1xr6A1 PRO 214 HB2 -0.48 0.08 -0.04 -0.04 2.28 1.79 1xr6A1 PRO 214 HB3 -1.13 0.07 0.04 -0.04 2.02 0.96 1xr6A1 PRO 214 HG2 -0.23 0.06 0.04 -0.04 2.03 1.86 1xr6A1 PRO 214 HG3 -0.08 0.04 -0.01 -0.04 2.03 1.94 1xr6A1 PRO 214 HD2 -0.06 0.09 0.18 -0.04 3.68 3.85 1xr6A1 PRO 214 HD3 0.01 0.41 0.05 -0.04 3.65 4.09 1xr6A1 GLU 215 H 0.04 0.07 -0.36 -0.55 8.60 7.80 1xr6A1 GLU 215 HA 0.16 0.14 0.48 -0.75 4.29 4.31 1xr6A1 GLU 215 HB2 0.18 -0.02 0.02 -0.04 2.09 2.23 1xr6A1 GLU 215 HB3 0.56 0.06 0.03 -0.04 1.99 2.59 1xr6A1 GLU 215 HG2 0.02 0.04 0.01 -0.04 2.34 2.36 1xr6A1 GLU 215 HG3 0.06 -0.05 0.02 -0.04 2.34 2.33 1xr6A1 THR 216 H 0.14 0.19 -0.08 -0.55 8.28 7.98 1xr6A1 THR 216 HA -0.09 0.21 0.94 -0.75 4.39 4.69 1xr6A1 THR 216 HB -0.07 -0.00 0.03 -0.04 4.32 4.24 1xr6A1 THR 216 HG23 -0.42 0.01 -0.07 -0.04 1.22 0.70 1xr6A1 PHE 217 H 0.40 0.56 0.15 -0.55 8.34 8.88 1xr6A1 PHE 217 HA 0.19 0.06 0.30 -0.75 4.62 4.43 1xr6A1 PHE 217 HB2 0.22 -0.02 0.01 -0.04 3.15 3.32 1xr6A1 PHE 217 HB3 0.47 -0.02 -0.13 -0.04 3.06 3.34 1xr6A1 PHE 217 HD2 0.28 0.02 -0.12 -0.04 7.28 7.42 1xr6A1 PHE 217 HE2 0.15 0.13 -0.21 -0.04 7.38 7.41 1xr6A1 PHE 217 HZ 0.09 -0.02 -0.23 -0.04 7.32 7.12 1xr6A1 TRP 218 H 0.65 0.42 -0.34 -0.55 7.97 8.15 1xr6A1 TRP 218 HA 0.13 -0.01 0.29 -0.75 4.62 4.27 1xr6A1 TRP 218 HB2 0.08 0.33 0.09 -0.04 3.23 3.69 1xr6A1 TRP 218 HB3 0.07 0.08 -0.21 -0.04 3.23 3.12 1xr6A1 TRP 218 HD1 -0.47 0.03 -0.21 -0.04 7.22 6.53 1xr6A1 TRP 218 HE1 -1.29 0.27 -0.20 -0.04 10.20 8.94 1xr6A1 TRP 218 HE3 0.27 -0.13 -0.14 -0.04 7.59 7.56 1xr6A1 TRP 218 HZ2 -0.08 0.19 0.07 -0.04 7.44 7.58 1xr6A1 TRP 218 HZ3 0.31 -0.06 -0.14 -0.04 7.13 7.20 1xr6A1 TRP 218 HH2 -0.03 -0.08 -0.21 -0.04 7.19 6.82 1xr6A1 SER 219 H 0.35 0.31 -0.23 -0.55 8.46 8.35 1xr6A1 SER 219 HA 0.13 0.04 0.54 -0.75 4.49 4.44 1xr6A1 SER 219 HB2 0.29 0.11 0.12 -0.04 3.95 4.43 1xr6A1 SER 219 HB3 0.12 0.16 0.20 -0.04 3.93 4.38 1xr6A1 LYS 220 H -0.00 0.27 -0.32 -0.55 8.42 7.82 1xr6A1 LYS 220 HA -0.06 0.07 0.58 -0.75 4.32 4.16 1xr6A1 LYS 220 HB2 -0.18 0.08 0.11 -0.04 1.87 1.84 1xr6A1 LYS 220 HB3 -0.20 -0.04 0.01 -0.04 1.79 1.53 1xr6A1 LYS 220 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 1xr6A1 LYS 220 HG3 0.03 -0.01 -0.06 -0.04 1.46 1.37 1xr6A1 LYS 220 HD2 0.09 -0.03 -0.03 -0.04 1.69 1.68 1xr6A1 LYS 220 HD3 0.11 0.07 -0.06 -0.04 1.68 1.76 1xr6A1 LYS 220 HE2 0.22 -0.01 -0.03 -0.04 2.99 3.14 1xr6A1 LYS 220 HE3 0.10 0.01 -0.00 -0.04 2.99 3.06 1xr6A1 ILE 221 H -0.25 0.33 -0.26 -0.55 8.25 7.51 1xr6A1 ILE 221 HA -0.31 -0.03 0.28 -0.75 4.18 3.36 1xr6A1 ILE 221 HB -0.21 0.19 0.08 -0.04 1.89 1.91 1xr6A1 ILE 221 HG12 -0.29 -0.07 -0.10 -0.04 1.49 0.99 1xr6A1 ILE 221 HG13 -0.76 0.13 -0.08 -0.04 1.21 0.45 1xr6A1 ILE 221 HG23 -0.20 -0.02 -0.24 -0.04 0.93 0.42 1xr6A1 ILE 221 HD13 -0.49 -0.02 -0.15 -0.04 0.88 0.18 1xr6A1 PRO 222 HA -0.18 0.17 0.38 -0.51 4.44 4.30 1xr6A1 PRO 222 HB2 -0.30 0.04 -0.10 -0.04 2.28 1.88 1xr6A1 PRO 222 HB3 -0.83 -0.03 0.04 -0.04 2.02 1.15 1xr6A1 PRO 222 HG2 -0.35 0.04 -0.00 -0.04 2.03 1.68 1xr6A1 PRO 222 HG3 -0.92 -0.03 -0.02 -0.04 2.03 1.02 1xr6A1 PRO 222 HD2 -0.16 0.32 -0.27 -0.04 3.68 3.53 1xr6A1 PRO 222 HD3 -0.18 0.22 0.06 -0.04 3.65 3.71 1xr6A1 VAL 223 H -0.12 0.24 -0.48 -0.55 8.24 7.33 1xr6A1 VAL 223 HA -0.07 0.11 0.68 -0.75 4.13 4.10 1xr6A1 VAL 223 HB -0.05 -0.06 0.05 -0.04 2.12 2.01 1xr6A1 VAL 223 HG13 -0.06 0.02 -0.02 -0.04 0.97 0.87 1xr6A1 VAL 223 HG23 -0.05 0.02 -0.11 -0.04 0.95 0.77 1xr6A1 MET 224 H -0.10 0.39 -0.07 -0.55 8.47 8.14 1xr6A1 MET 224 HA -0.04 0.03 0.54 -0.75 4.52 4.30 1xr6A1 MET 224 HB2 -0.10 0.09 0.11 -0.04 2.15 2.21 1xr6A1 MET 224 HB3 -0.03 -0.10 -0.03 -0.04 2.03 1.82 1xr6A1 MET 224 HG2 -0.02 -0.07 0.05 -0.04 2.63 2.54 1xr6A1 MET 224 HG3 -0.08 0.12 0.06 -0.04 2.56 2.62 1xr6A1 MET 224 HE3 0.09 0.05 0.06 -0.04 2.10 2.26 1xr6A1 LEU 225 H -0.08 0.64 -0.09 -0.55 8.37 8.29 1xr6A1 LEU 225 HA -0.05 0.09 0.60 -0.75 4.35 4.25 1xr6A1 LEU 225 HB2 -0.07 0.13 0.03 -0.04 1.64 1.69 1xr6A1 LEU 225 HB3 -0.06 -0.01 0.01 -0.04 1.64 1.53 1xr6A1 LEU 225 HG -0.08 0.02 -0.21 -0.04 1.64 1.34 1xr6A1 LEU 225 HD13 -0.06 -0.00 -0.36 -0.04 0.93 0.47 1xr6A1 LEU 225 HD23 -0.18 -0.00 -0.30 -0.04 0.89 0.37 1xr6A1 ASP 226 H -0.04 0.27 -0.41 -0.55 8.40 7.67 1xr6A1 ASP 226 HA -0.03 0.20 0.71 -0.75 4.63 4.76 1xr6A1 ASP 226 HB2 -0.04 -0.20 0.10 -0.04 2.71 2.53 1xr6A1 ASP 226 HB3 -0.04 0.12 0.01 -0.04 2.70 2.75 1xr6A1 GLY 227 H -0.05 0.02 -0.00 -0.55 8.43 7.85 1xr6A1 GLY 227 HA2 -0.09 -0.09 0.39 -0.51 4.01 3.72 1xr6A1 GLY 227 HA3 -0.10 0.27 0.63 -0.51 4.01 4.29 1xr6A1 ASP 228 H -0.07 0.17 0.11 -0.55 8.40 8.06 1xr6A1 ASP 228 HA -0.05 0.05 0.22 -0.75 4.63 4.10 1xr6A1 ASP 228 HB2 -0.03 0.02 0.14 -0.04 2.71 2.80 1xr6A1 ASP 228 HB3 -0.03 -0.06 0.00 -0.04 2.70 2.57 1xr6A1 CYS 229 H -0.09 0.25 -0.25 -0.55 8.50 7.87 1xr6A1 CYS 229 HA -0.12 0.08 0.51 -0.75 4.58 4.29 1xr6A1 CYS 229 HB2 -0.05 -0.11 -0.32 -0.04 2.97 2.44 1xr6A1 CYS 229 HB3 -0.09 -0.06 0.10 -0.04 2.97 2.88 1xr6A1 ILE 230 H -0.22 0.25 0.31 -0.55 8.25 8.04 1xr6A1 ILE 230 HA -0.34 0.27 0.85 -0.75 4.18 4.20 1xr6A1 ILE 230 HB -0.40 0.03 0.10 -0.04 1.89 1.58 1xr6A1 ILE 230 HG12 -1.15 -0.11 -0.11 -0.04 1.49 0.08 1xr6A1 ILE 230 HG13 -0.43 0.10 -0.05 -0.04 1.21 0.78 1xr6A1 ILE 230 HG23 -0.48 -0.04 -0.30 -0.04 0.93 0.06 1xr6A1 ILE 230 HD13 -0.24 0.02 -0.17 -0.04 0.88 0.45 1xr6A1 MET 231 H -0.58 0.86 0.38 -0.55 8.47 8.59 1xr6A1 MET 231 HA -0.41 0.09 0.93 -0.75 4.52 4.38 1xr6A1 MET 231 HB2 -1.88 0.07 -0.11 -0.04 2.15 0.18 1xr6A1 MET 231 HB3 -1.03 -0.05 -0.06 -0.04 2.03 0.85 1xr6A1 MET 231 HG2 -0.30 -0.04 -0.11 -0.04 2.63 2.14 1xr6A1 MET 231 HG3 -0.40 0.01 -0.70 -0.04 2.56 1.42 1xr6A1 MET 231 HE3 -0.23 0.05 -0.25 -0.04 2.10 1.62 1xr6A1 ALA 232 H -0.28 0.30 0.27 -0.55 8.40 8.15 1xr6A1 ALA 232 HA -0.21 0.15 0.38 -0.75 4.34 3.90 1xr6A1 ALA 232 HB3 -0.06 0.02 0.19 -0.04 1.41 1.52 1xr6A1 PHE 233 H -0.01 0.40 0.25 -0.55 8.34 8.42 1xr6A1 PHE 233 HA 0.05 -0.08 0.24 -0.75 4.62 4.07 1xr6A1 PHE 233 HB2 0.08 0.25 0.10 -0.04 3.15 3.55 1xr6A1 PHE 233 HB3 0.21 0.02 0.25 -0.04 3.06 3.51 1xr6A1 PHE 233 HD2 -0.00 -0.02 -0.21 -0.04 7.28 7.01 1xr6A1 PHE 233 HE2 -0.02 -0.00 -0.17 -0.04 7.38 7.14 1xr6A1 PHE 233 HZ -0.10 0.02 -0.21 -0.04 7.32 6.99 1xr6A1 ASP 234 H 0.13 0.48 0.02 -0.55 8.40 8.49 1xr6A1 ASP 234 HA 0.12 0.12 0.84 -0.75 4.63 4.96 1xr6A1 ASP 234 HB2 0.01 0.13 -0.06 -0.04 2.71 2.75 1xr6A1 ASP 234 HB3 0.05 0.07 -0.06 -0.04 2.70 2.72 1xr6A1 TYR 235 H 0.22 0.14 0.19 -0.55 8.29 8.29 1xr6A1 TYR 235 HA 0.04 0.32 0.95 -0.75 4.56 5.11 1xr6A1 TYR 235 HB2 0.09 -0.13 0.11 -0.04 3.06 3.10 1xr6A1 TYR 235 HB3 0.16 0.03 -0.14 -0.04 2.98 2.99 1xr6A1 TYR 235 HD2 0.05 0.06 -0.04 -0.04 7.15 7.18 1xr6A1 TYR 235 HE2 0.03 0.05 -0.10 -0.04 6.85 6.79 1xr6A1 THR 236 H 0.12 0.74 0.18 -0.55 8.28 8.77 1xr6A1 THR 236 HA 0.06 0.03 0.82 -0.75 4.39 4.55 1xr6A1 THR 236 HB 0.05 0.07 0.15 -0.04 4.32 4.55 1xr6A1 THR 236 HG23 0.02 0.01 -0.12 -0.04 1.22 1.09 1xr6A1 ASN 237 H 0.05 0.12 0.07 -0.55 8.53 8.22 1xr6A1 ASN 237 HA 0.01 -0.07 0.33 -0.75 4.76 4.28 1xr6A1 ASN 237 HB2 -0.02 -0.02 -0.07 -0.04 2.88 2.73 1xr6A1 ASN 237 HB3 0.00 0.27 0.04 -0.04 2.79 3.05 1xr6A1 ASN 237 HD21 -0.13 0.32 0.14 -0.04 7.03 7.31 1xr6A1 ASN 237 HD22 -0.05 0.08 0.04 -0.04 7.74 7.77 1xr6A1 TYR 238 H 0.15 0.06 -0.07 -0.55 8.29 7.87 1xr6A1 TYR 238 HA -0.13 0.19 0.23 -0.75 4.56 4.10 1xr6A1 TYR 238 HB2 -0.17 0.03 0.03 -0.04 3.06 2.91 1xr6A1 TYR 238 HB3 -0.12 -0.14 0.13 -0.04 2.98 2.81 1xr6A1 TYR 238 HD2 -1.02 -0.03 -0.12 -0.04 7.15 5.93 1xr6A1 TYR 238 HE2 -0.52 -0.01 -0.12 -0.04 6.85 6.15 1xr6A1 ASP 239 H 0.12 0.01 -0.03 -0.55 8.40 7.95 1xr6A1 ASP 239 HA -0.01 0.01 0.35 -0.75 4.63 4.23 1xr6A1 ASP 239 HB2 -0.00 -0.07 0.12 -0.04 2.71 2.71 1xr6A1 ASP 239 HB3 0.02 0.32 0.02 -0.04 2.70 3.02 1xr6A1 GLY 240 H -0.06 -0.00 -0.20 -0.55 8.43 7.62 1xr6A1 GLY 240 HA2 0.04 0.03 0.33 -0.51 4.01 3.89 1xr6A1 GLY 240 HA3 -0.13 0.12 0.27 -0.51 4.01 3.75 1xr6A1 SER 241 H -0.07 0.22 -0.43 -0.55 8.46 7.63 1xr6A1 SER 241 HA 0.04 0.27 0.73 -0.75 4.49 4.78 1xr6A1 SER 241 HB2 0.04 0.16 0.27 -0.04 3.95 4.38 1xr6A1 SER 241 HB3 0.01 0.06 0.19 -0.04 3.93 4.15 1xr6A1 ILE 242 H -0.03 0.22 -0.20 -0.55 8.25 7.69 1xr6A1 ILE 242 HA 0.06 0.04 0.61 -0.75 4.18 4.14 1xr6A1 ILE 242 HB -0.11 0.02 0.16 -0.04 1.89 1.92 1xr6A1 ILE 242 HG12 -0.68 -0.07 -0.07 -0.04 1.49 0.63 1xr6A1 ILE 242 HG13 -0.59 0.08 -0.15 -0.04 1.21 0.51 1xr6A1 ILE 242 HG23 -0.13 -0.03 -0.18 -0.04 0.93 0.54 1xr6A1 ILE 242 HD13 -1.24 -0.00 -0.11 -0.04 0.88 -0.52 1xr6A1 HIS 243 H 0.53 0.19 0.25 -0.55 8.41 8.84 1xr6A1 HIS 243 HA 0.13 0.22 0.42 -0.75 4.63 4.65 1xr6A1 HIS 243 HB2 0.18 0.37 0.25 -0.04 3.26 4.01 1xr6A1 HIS 243 HB3 -0.03 -0.22 0.14 -0.04 3.20 3.05 1xr6A1 HIS 243 HD2 0.07 -0.04 0.11 -0.04 6.97 7.06 1xr6A1 HIS 243 HE1 -0.01 0.02 0.09 -0.04 7.75 7.80 1xr6A1 PRO 244 HA 0.16 0.07 0.52 -0.51 4.44 4.68 1xr6A1 PRO 244 HB2 -0.03 0.02 0.02 -0.04 2.28 2.26 1xr6A1 PRO 244 HB3 -0.11 0.02 0.10 -0.04 2.02 1.98 1xr6A1 PRO 244 HG2 -0.27 0.08 0.05 -0.04 2.03 1.85 1xr6A1 PRO 244 HG3 -0.30 0.05 0.02 -0.04 2.03 1.76 1xr6A1 PRO 244 HD2 -1.42 0.14 0.24 -0.04 3.68 2.60 1xr6A1 PRO 244 HD3 -0.29 0.29 0.20 -0.04 3.65 3.80 1xr6A1 VAL 245 H 0.55 0.19 -0.47 -0.55 8.24 7.96 1xr6A1 VAL 245 HA 0.01 0.03 0.24 -0.75 4.13 3.65 1xr6A1 VAL 245 HB -0.05 0.12 -0.03 -0.04 2.12 2.12 1xr6A1 VAL 245 HG13 -0.97 0.01 -0.23 -0.04 0.97 -0.26 1xr6A1 VAL 245 HG23 -0.19 -0.01 -0.19 -0.04 0.95 0.51 1xr6A1 TRP 246 H 0.00 0.45 -0.27 -0.55 7.97 7.61 1xr6A1 TRP 246 HA -0.08 0.06 0.54 -0.75 4.62 4.39 1xr6A1 TRP 246 HB2 -0.27 0.13 -0.04 -0.04 3.23 3.01 1xr6A1 TRP 246 HB3 -0.21 -0.00 0.01 -0.04 3.23 2.98 1xr6A1 TRP 246 HD1 -0.05 -0.00 0.09 -0.04 7.22 7.21 1xr6A1 TRP 246 HE1 -0.06 0.15 0.03 -0.04 10.20 10.27 1xr6A1 TRP 246 HE3 -0.13 -0.03 -0.07 -0.04 7.59 7.32 1xr6A1 TRP 246 HZ2 -0.76 0.05 -0.03 -0.04 7.44 6.65 1xr6A1 TRP 246 HZ3 -0.17 0.05 -0.20 -0.04 7.13 6.77 1xr6A1 TRP 246 HH2 -0.54 0.01 -0.07 -0.04 7.19 6.56 1xr6A1 PHE 247 H 0.29 0.32 -0.26 -0.55 8.34 8.14 1xr6A1 PHE 247 HA 0.03 0.06 0.55 -0.75 4.62 4.51 1xr6A1 PHE 247 HB2 -0.04 0.20 0.14 -0.04 3.15 3.41 1xr6A1 PHE 247 HB3 -0.03 -0.05 -0.06 -0.04 3.06 2.88 1xr6A1 PHE 247 HD2 -0.05 -0.03 -0.03 -0.04 7.28 7.14 1xr6A1 PHE 247 HE2 -0.03 0.04 -0.21 -0.04 7.38 7.14 1xr6A1 PHE 247 HZ -0.03 0.09 -0.60 -0.04 7.32 6.74 1xr6A1 GLN 248 H 0.15 0.45 -0.08 -0.55 8.47 8.44 1xr6A1 GLN 248 HA 0.09 0.04 0.46 -0.75 4.36 4.18 1xr6A1 GLN 248 HB2 0.02 0.15 0.12 -0.04 2.15 2.39 1xr6A1 GLN 248 HB3 0.04 -0.02 -0.02 -0.04 2.02 1.97 1xr6A1 GLN 248 HG2 0.07 -0.01 0.01 -0.04 2.40 2.43 1xr6A1 GLN 248 HG3 0.10 0.11 -0.01 -0.04 2.39 2.55 1xr6A1 GLN 248 HE21 0.06 0.00 -0.04 -0.04 6.97 6.96 1xr6A1 GLN 248 HE22 0.09 0.02 -0.18 -0.04 7.69 7.58 1xr6A1 ALA 249 H 0.05 0.43 -0.26 -0.55 8.40 8.08 1xr6A1 ALA 249 HA 0.06 0.01 0.35 -0.75 4.34 4.00 1xr6A1 ALA 249 HB3 0.11 0.04 0.08 -0.04 1.41 1.60 1xr6A1 LEU 250 H 0.08 0.39 -0.38 -0.55 8.37 7.91 1xr6A1 LEU 250 HA 0.08 0.04 0.36 -0.75 4.35 4.08 1xr6A1 LEU 250 HB2 -0.01 0.05 0.09 -0.04 1.64 1.72 1xr6A1 LEU 250 HB3 0.00 0.11 0.17 -0.04 1.64 1.89 1xr6A1 LEU 250 HG -0.12 -0.02 -0.28 -0.04 1.64 1.18 1xr6A1 LEU 250 HD13 0.06 -0.01 0.00 -0.04 0.93 0.94 1xr6A1 LEU 250 HD23 -0.24 -0.00 -0.02 -0.04 0.89 0.58 1xr6A1 LYS 251 H 0.06 0.52 -0.21 -0.55 8.42 8.24 1xr6A1 LYS 251 HA 0.02 0.00 0.40 -0.75 4.32 3.99 1xr6A1 LYS 251 HB2 0.06 0.16 0.16 -0.04 1.87 2.21 1xr6A1 LYS 251 HB3 0.05 -0.09 0.01 -0.04 1.79 1.73 1xr6A1 LYS 251 HG2 0.04 -0.00 0.06 -0.04 1.46 1.52 1xr6A1 LYS 251 HG3 0.05 0.09 0.05 -0.04 1.46 1.61 1xr6A1 LYS 251 HD2 0.09 -0.06 -0.16 -0.04 1.69 1.52 1xr6A1 LYS 251 HD3 0.09 0.00 -0.08 -0.04 1.68 1.65 1xr6A1 LYS 251 HE2 0.05 -0.04 -0.07 -0.04 2.99 2.90 1xr6A1 LYS 251 HE3 0.06 -0.03 -0.11 -0.04 2.99 2.86 1xr6A1 LYS 252 H 0.06 0.43 -0.31 -0.55 8.42 8.04 1xr6A1 LYS 252 HA 0.06 0.01 0.39 -0.75 4.32 4.03 1xr6A1 LYS 252 HB2 0.05 0.11 0.11 -0.04 1.87 2.11 1xr6A1 LYS 252 HB3 0.06 0.06 -0.03 -0.04 1.79 1.84 1xr6A1 LYS 252 HG2 0.05 -0.00 0.00 -0.04 1.46 1.46 1xr6A1 LYS 252 HG3 0.04 -0.03 0.01 -0.04 1.46 1.44 1xr6A1 LYS 252 HD2 0.04 -0.00 -0.04 -0.04 1.69 1.64 1xr6A1 LYS 252 HD3 0.04 0.01 -0.04 -0.04 1.68 1.65 1xr6A1 LYS 252 HE2 0.03 0.00 -0.03 -0.04 2.99 2.96 1xr6A1 LYS 252 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.95 1xr6A1 VAL 253 H 0.08 0.39 -0.20 -0.55 8.24 7.96 1xr6A1 VAL 253 HA 0.07 0.06 0.47 -0.75 4.13 3.98 1xr6A1 VAL 253 HB 0.10 0.12 0.13 -0.04 2.12 2.43 1xr6A1 VAL 253 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 1xr6A1 VAL 253 HG23 0.18 0.07 0.05 -0.04 0.95 1.20 1xr6A1 LEU 254 H 0.07 0.42 -0.21 -0.55 8.37 8.10 1xr6A1 LEU 254 HA 0.14 0.06 0.43 -0.75 4.35 4.22 1xr6A1 LEU 254 HB2 0.09 0.09 0.06 -0.04 1.64 1.83 1xr6A1 LEU 254 HB3 0.19 -0.03 -0.07 -0.04 1.64 1.69 1xr6A1 LEU 254 HG -0.00 0.15 0.03 -0.04 1.64 1.77 1xr6A1 LEU 254 HD13 -0.24 -0.03 -0.07 -0.04 0.93 0.55 1xr6A1 LEU 254 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.70 1xr6A1 GLU 255 H 0.09 0.46 -0.17 -0.55 8.60 8.44 1xr6A1 GLU 255 HA 0.10 0.21 0.49 -0.75 4.29 4.34 1xr6A1 GLU 255 HB2 0.06 0.06 0.17 -0.04 2.09 2.34 1xr6A1 GLU 255 HB3 0.05 -0.05 -0.01 -0.04 1.99 1.95 1xr6A1 GLU 255 HG2 0.05 -0.05 0.04 -0.04 2.34 2.35 1xr6A1 GLU 255 HG3 0.08 0.02 0.02 -0.04 2.34 2.41 1xr6A1 ASN 256 H 0.08 0.43 -0.30 -0.55 8.53 8.19 1xr6A1 ASN 256 HA 0.04 0.02 0.55 -0.75 4.76 4.63 1xr6A1 ASN 256 HB2 0.05 0.15 0.15 -0.04 2.88 3.19 1xr6A1 ASN 256 HB3 0.04 -0.04 0.05 -0.04 2.79 2.80 1xr6A1 ASN 256 HD21 0.05 -0.10 -0.08 -0.04 7.03 6.85 1xr6A1 ASN 256 HD22 0.05 0.01 -0.05 -0.04 7.74 7.71 1xr6A1 LEU 257 H 0.14 0.26 -0.46 -0.55 8.37 7.76 1xr6A1 LEU 257 HA 0.08 0.14 0.78 -0.75 4.35 4.60 1xr6A1 LEU 257 HB2 0.41 0.03 0.08 -0.04 1.64 2.12 1xr6A1 LEU 257 HB3 0.31 -0.05 0.11 -0.04 1.64 1.96 1xr6A1 LEU 257 HG 0.10 0.19 -0.01 -0.04 1.64 1.87 1xr6A1 LEU 257 HD13 0.14 -0.04 -0.06 -0.04 0.93 0.93 1xr6A1 LEU 257 HD23 0.07 -0.00 -0.14 -0.04 0.89 0.77 1xr6A1 SER 258 H 0.08 0.29 -0.44 -0.55 8.46 7.85 1xr6A1 SER 258 HA 0.01 0.07 0.30 -0.75 4.49 4.11 1xr6A1 SER 258 HB2 -0.13 0.17 0.15 -0.04 3.95 4.10 1xr6A1 SER 258 HB3 -0.09 -0.11 0.17 -0.04 3.93 3.86 1xr6A1 PHE 259 H 0.30 0.37 -0.15 -0.55 8.34 8.31 1xr6A1 PHE 259 HA -0.01 0.16 0.79 -0.75 4.62 4.80 1xr6A1 PHE 259 HB2 0.17 -0.01 -0.03 -0.04 3.15 3.23 1xr6A1 PHE 259 HB3 0.18 0.01 0.01 -0.04 3.06 3.22 1xr6A1 PHE 259 HD2 -0.03 0.01 -0.04 -0.04 7.28 7.18 1xr6A1 PHE 259 HE2 0.02 0.06 -0.02 -0.04 7.38 7.39 1xr6A1 PHE 259 HZ 0.04 -0.04 -0.17 -0.04 7.32 7.10 1xr6A1 GLN 260 H 0.07 0.14 0.12 -0.55 8.47 8.25 1xr6A1 GLN 260 HA 0.06 0.15 0.66 -0.75 4.36 4.48 1xr6A1 GLN 260 HB2 -0.03 -0.05 0.00 -0.04 2.15 2.03 1xr6A1 GLN 260 HB3 0.00 -0.11 0.12 -0.04 2.02 2.00 1xr6A1 GLN 260 HG2 -0.02 0.01 0.04 -0.04 2.40 2.38 1xr6A1 GLN 260 HG3 -0.02 0.09 0.05 -0.04 2.39 2.46 1xr6A1 GLN 260 HE21 -0.09 0.00 0.05 -0.04 6.97 6.89 1xr6A1 GLN 260 HE22 -0.07 0.06 0.05 -0.04 7.69 7.70 1xr6A1 SER 261 H 0.06 0.11 0.16 -0.55 8.46 8.25 1xr6A1 SER 261 HA 0.13 0.23 0.59 -0.75 4.49 4.68 1xr6A1 SER 261 HB2 0.05 -0.00 0.05 -0.04 3.95 4.00 1xr6A1 SER 261 HB3 0.05 -0.04 0.01 -0.04 3.93 3.91 1xr6A1 ASN 262 H 0.03 0.09 0.03 -0.55 8.53 8.13 1xr6A1 ASN 262 HA 0.03 0.08 0.24 -0.75 4.76 4.35 1xr6A1 ASN 262 HB2 -0.00 -0.02 0.10 -0.04 2.88 2.92 1xr6A1 ASN 262 HB3 0.00 0.07 -0.05 -0.04 2.79 2.77 1xr6A1 ASN 262 HD21 0.01 0.06 0.03 -0.04 7.03 7.09 1xr6A1 ASN 262 HD22 0.01 -0.09 0.08 -0.04 7.74 7.70 1xr6A1 LEU 263 H 0.01 0.12 -0.31 -0.55 8.37 7.64 1xr6A1 LEU 263 HA -0.01 0.09 0.34 -0.75 4.35 4.02 1xr6A1 LEU 263 HB2 -0.05 0.06 -0.01 -0.04 1.64 1.59 1xr6A1 LEU 263 HB3 -0.78 0.02 0.01 -0.04 1.64 0.85 1xr6A1 LEU 263 HG -0.14 -0.07 -0.03 -0.04 1.64 1.36 1xr6A1 LEU 263 HD13 -0.46 0.02 -0.05 -0.04 0.93 0.39 1xr6A1 LEU 263 HD23 -0.12 0.01 -0.05 -0.04 0.89 0.69 1xr6A1 ILE 264 H 0.03 0.39 -0.19 -0.55 8.25 7.92 1xr6A1 ILE 264 HA 0.06 0.05 0.51 -0.75 4.18 4.04 1xr6A1 ILE 264 HB -0.02 0.21 0.14 -0.04 1.89 2.17 1xr6A1 ILE 264 HG12 -0.35 0.03 -0.03 -0.04 1.49 1.11 1xr6A1 ILE 264 HG13 -0.37 -0.02 0.03 -0.04 1.21 0.81 1xr6A1 ILE 264 HG23 0.14 0.01 -0.12 -0.04 0.93 0.91 1xr6A1 ILE 264 HD13 -0.74 0.00 -0.06 -0.04 0.88 0.04 1xr6A1 ASP 265 H 0.05 0.37 -0.23 -0.55 8.40 8.04 1xr6A1 ASP 265 HA 0.03 -0.01 0.53 -0.75 4.63 4.43 1xr6A1 ASP 265 HB2 0.06 0.21 0.11 -0.04 2.71 3.05 1xr6A1 ASP 265 HB3 0.12 0.00 0.08 -0.04 2.70 2.86 1xr6A1 ARG 266 H 0.10 0.38 -0.40 -0.55 8.46 7.99 1xr6A1 ARG 266 HA 0.04 0.24 0.54 -0.75 4.34 4.41 1xr6A1 ARG 266 HB2 0.28 0.06 0.04 -0.04 1.90 2.24 1xr6A1 ARG 266 HB3 0.11 -0.04 0.09 -0.04 1.80 1.92 1xr6A1 ARG 266 HG2 0.08 -0.05 -0.02 -0.04 1.67 1.64 1xr6A1 ARG 266 HG3 0.14 -0.05 0.09 -0.04 1.67 1.81 1xr6A1 ARG 266 HD2 0.08 0.02 0.03 -0.04 3.22 3.31 1xr6A1 ARG 266 HD3 0.05 0.02 -0.03 -0.04 3.22 3.23 1xr6A1 LEU 267 H 0.06 0.21 -0.22 -0.55 8.37 7.87 1xr6A1 LEU 267 HA -0.01 0.09 0.73 -0.75 4.35 4.41 1xr6A1 LEU 267 HB2 0.13 0.08 0.09 -0.04 1.64 1.89 1xr6A1 LEU 267 HB3 0.15 -0.04 0.05 -0.04 1.64 1.76 1xr6A1 LEU 267 HG 0.24 0.03 0.05 -0.04 1.64 1.92 1xr6A1 LEU 267 HD13 0.22 -0.01 -0.04 -0.04 0.93 1.05 1xr6A1 LEU 267 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.65 1xr6A1 CYS 268 H -0.34 0.28 -0.05 -0.55 8.50 7.84 1xr6A1 CYS 268 HA -1.35 0.16 0.35 -0.75 4.58 2.98 1xr6A1 CYS 268 HB2 -1.23 -0.03 0.08 -0.04 2.97 1.74 1xr6A1 CYS 268 HB3 -0.68 -0.02 0.17 -0.04 2.97 2.39 1xr6A1 TYR 269 H -0.17 0.44 0.01 -0.55 8.29 8.02 1xr6A1 TYR 269 HA -0.14 0.32 0.96 -0.75 4.56 4.94 1xr6A1 TYR 269 HB2 -0.09 0.06 0.25 -0.04 3.06 3.24 1xr6A1 TYR 269 HB3 -0.09 -0.03 0.08 -0.04 2.98 2.89 1xr6A1 TYR 269 HD2 -0.10 0.07 0.08 -0.04 7.15 7.15 1xr6A1 TYR 269 HE2 -0.08 -0.02 0.00 -0.04 6.85 6.71 1xr6A1 SER 270 H -0.09 0.52 0.08 -0.55 8.46 8.42 1xr6A1 SER 270 HA -0.12 0.20 0.56 -0.75 4.49 4.37 1xr6A1 SER 270 HB2 -0.41 -0.11 0.02 -0.04 3.95 3.41 1xr6A1 SER 270 HB3 -0.11 0.17 -0.09 -0.04 3.93 3.86 1xr6A1 LYS 271 H -0.35 0.20 0.22 -0.55 8.42 7.94 1xr6A1 LYS 271 HA -0.37 0.19 0.89 -0.75 4.32 4.27 1xr6A1 LYS 271 HB2 -0.14 -0.01 0.08 -0.04 1.87 1.75 1xr6A1 LYS 271 HB3 -0.02 -0.01 -0.03 -0.04 1.79 1.68 1xr6A1 LYS 271 HG2 0.12 0.00 -0.05 -0.04 1.46 1.49 1xr6A1 LYS 271 HG3 -0.05 0.02 -0.18 -0.04 1.46 1.21 1xr6A1 LYS 271 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 1xr6A1 LYS 271 HD3 -0.01 -0.01 -0.07 -0.04 1.68 1.55 1xr6A1 LYS 271 HE2 -0.00 0.32 -0.13 -0.04 2.99 3.13 1xr6A1 LYS 271 HE3 -0.01 -0.13 -0.25 -0.04 2.99 2.57 1xr6A1 HIS 272 H -0.61 0.65 0.42 -0.55 8.41 8.32 1xr6A1 HIS 272 HA -0.30 0.25 1.07 -0.75 4.63 4.89 1xr6A1 HIS 272 HB2 -1.96 0.01 -0.03 -0.04 3.26 1.24 1xr6A1 HIS 272 HB3 -0.75 -0.05 -0.03 -0.04 3.20 2.32 1xr6A1 HIS 272 HD2 -0.48 0.03 -0.31 -0.04 6.97 6.17 1xr6A1 HIS 272 HE1 -0.07 -0.06 -0.13 -0.04 7.75 7.44 1xr6A1 LEU 273 H -0.04 0.53 0.20 -0.55 8.37 8.51 1xr6A1 LEU 273 HA 0.10 0.30 0.86 -0.75 4.35 4.86 1xr6A1 LEU 273 HB2 -0.06 0.01 -0.25 -0.04 1.64 1.29 1xr6A1 LEU 273 HB3 -0.05 -0.09 0.02 -0.04 1.64 1.49 1xr6A1 LEU 273 HG -0.02 -0.06 -0.17 -0.04 1.64 1.35 1xr6A1 LEU 273 HD13 0.03 0.07 -0.20 -0.04 0.93 0.79 1xr6A1 LEU 273 HD23 -0.15 0.02 -0.10 -0.04 0.89 0.62 1xr6A1 PHE 274 H 0.42 0.59 0.16 -0.55 8.34 8.96 1xr6A1 PHE 274 HA 0.04 0.15 0.90 -0.75 4.62 4.95 1xr6A1 PHE 274 HB2 0.27 0.01 0.02 -0.04 3.15 3.41 1xr6A1 PHE 274 HB3 0.32 0.00 0.12 -0.04 3.06 3.46 1xr6A1 PHE 274 HD2 0.13 0.13 0.04 -0.04 7.28 7.54 1xr6A1 PHE 274 HE2 0.09 -0.04 -0.04 -0.04 7.38 7.35 1xr6A1 PHE 274 HZ 0.09 0.01 -0.06 -0.04 7.32 7.31 1xr6A1 LYS 275 H -0.33 0.18 0.06 -0.55 8.42 7.79 1xr6A1 LYS 275 HA -0.28 0.28 0.43 -0.75 4.32 4.00 1xr6A1 LYS 275 HB2 -0.49 0.09 -0.09 -0.04 1.87 1.35 1xr6A1 LYS 275 HB3 -0.24 -0.04 0.25 -0.04 1.79 1.72 1xr6A1 LYS 275 HG2 -0.27 0.02 0.12 -0.04 1.46 1.28 1xr6A1 LYS 275 HG3 -0.85 -0.01 0.05 -0.04 1.46 0.61 1xr6A1 LYS 275 HD2 -0.51 0.04 -0.01 -0.04 1.69 1.16 1xr6A1 LYS 275 HD3 -0.35 -0.00 -0.02 -0.04 1.68 1.27 1xr6A1 LYS 275 HE2 -0.08 0.00 0.05 -0.04 2.99 2.92 1xr6A1 LYS 275 HE3 -0.04 0.03 0.05 -0.04 2.99 2.99 1xr6A1 SER 276 H -0.16 0.16 0.27 -0.55 8.46 8.18 1xr6A1 SER 276 HA -0.19 0.16 0.88 -0.75 4.49 4.59 1xr6A1 SER 276 HB2 -0.51 -0.08 0.26 -0.04 3.95 3.58 1xr6A1 SER 276 HB3 -0.14 0.02 0.07 -0.04 3.93 3.84 1xr6A1 THR 277 H -0.02 0.58 -0.20 -0.55 8.28 8.09 1xr6A1 THR 277 HA -0.02 0.23 0.97 -0.75 4.39 4.82 1xr6A1 THR 277 HB 0.15 0.07 0.16 -0.04 4.32 4.67 1xr6A1 THR 277 HG23 0.01 0.01 -0.22 -0.04 1.22 0.97 1xr6A1 TYR 278 H 0.17 0.43 0.14 -0.55 8.29 8.47 1xr6A1 TYR 278 HA 0.05 0.29 1.00 -0.75 4.56 5.14 1xr6A1 TYR 278 HB2 -0.05 -0.03 0.03 -0.04 3.06 2.97 1xr6A1 TYR 278 HB3 -0.00 -0.03 -0.01 -0.04 2.98 2.90 1xr6A1 TYR 278 HD2 -0.07 -0.05 -0.10 -0.04 7.15 6.90 1xr6A1 TYR 278 HE2 -0.09 -0.05 -0.09 -0.04 6.85 6.58 1xr6A1 TYR 279 H -0.44 0.57 0.27 -0.55 8.29 8.13 1xr6A1 TYR 279 HA -0.28 0.20 0.69 -0.75 4.56 4.42 1xr6A1 TYR 279 HB2 -0.07 0.11 0.16 -0.04 3.06 3.22 1xr6A1 TYR 279 HB3 -0.04 -0.05 -0.05 -0.04 2.98 2.80 1xr6A1 TYR 279 HD2 -0.00 0.04 -0.31 -0.04 7.15 6.84 1xr6A1 TYR 279 HE2 -0.04 -0.03 -0.17 -0.04 6.85 6.56 1xr6A1 GLU 280 H -0.07 0.43 0.36 -0.55 8.60 8.78 1xr6A1 GLU 280 HA -0.21 0.39 1.09 -0.75 4.29 4.80 1xr6A1 GLU 280 HB2 -0.06 -0.16 0.13 -0.04 2.09 1.96 1xr6A1 GLU 280 HB3 -0.07 0.12 0.01 -0.04 1.99 2.01 1xr6A1 GLU 280 HG2 -0.27 0.06 -0.09 -0.04 2.34 2.00 1xr6A1 GLU 280 HG3 -0.28 -0.10 -0.23 -0.04 2.34 1.69 1xr6A1 VAL 281 H -0.07 0.48 0.23 -0.55 8.24 8.33 1xr6A1 VAL 281 HA -0.10 0.21 1.11 -0.75 4.13 4.59 1xr6A1 VAL 281 HB -0.42 0.04 -0.20 -0.04 2.12 1.50 1xr6A1 VAL 281 HG13 -0.47 -0.04 -0.34 -0.04 0.97 0.08 1xr6A1 VAL 281 HG23 -0.26 0.03 -0.12 -0.04 0.95 0.57 1xr6A1 ALA 282 H -0.06 0.60 0.35 -0.55 8.40 8.74 1xr6A1 ALA 282 HA -0.16 0.18 0.99 -0.75 4.34 4.59 1xr6A1 ALA 282 HB3 0.07 -0.04 0.11 -0.04 1.41 1.51 1xr6A1 GLY 283 H -0.50 0.18 0.18 -0.55 8.43 7.75 1xr6A1 GLY 283 HA2 -0.13 -0.12 0.35 -0.51 4.01 3.61 1xr6A1 GLY 283 HA3 -0.07 0.10 0.74 -0.51 4.01 4.27 1xr6A1 GLY 284 H 0.21 0.63 0.14 -0.55 8.43 8.86 1xr6A1 GLY 284 HA2 0.12 0.08 0.49 -0.51 4.01 4.19 1xr6A1 GLY 284 HA3 0.19 0.06 0.40 -0.51 4.01 4.14 1xr6A1 VAL 285 H 0.11 0.46 0.19 -0.55 8.24 8.44 1xr6A1 VAL 285 HA 0.28 0.24 0.70 -0.75 4.13 4.59 1xr6A1 VAL 285 HB 0.08 -0.15 0.04 -0.04 2.12 2.06 1xr6A1 VAL 285 HG13 0.13 0.01 -0.13 -0.04 0.97 0.94 1xr6A1 VAL 285 HG23 0.03 0.01 -0.07 -0.04 0.95 0.88 1xr6A1 PRO 286 HA 0.11 0.06 0.39 -0.51 4.44 4.50 1xr6A1 PRO 286 HB2 0.07 -0.10 -0.02 -0.04 2.28 2.19 1xr6A1 PRO 286 HB3 0.19 0.06 -0.01 -0.04 2.02 2.21 1xr6A1 PRO 286 HG2 0.03 -0.06 0.08 -0.04 2.03 2.05 1xr6A1 PRO 286 HG3 0.08 0.22 0.06 -0.04 2.03 2.35 1xr6A1 PRO 286 HD2 0.11 -0.09 0.14 -0.04 3.68 3.80 1xr6A1 PRO 286 HD3 0.11 0.52 0.23 -0.04 3.65 4.47 1xr6A1 SER 287 H 0.03 0.18 0.10 -0.55 8.46 8.23 1xr6A1 SER 287 HA 0.03 -0.04 0.32 -0.75 4.49 4.05 1xr6A1 SER 287 HB2 -0.02 0.09 0.22 -0.04 3.95 4.20 1xr6A1 SER 287 HB3 -0.01 -0.00 0.12 -0.04 3.93 3.99 1xr6A1 GLY 288 H 0.02 0.13 0.23 -0.55 8.43 8.26 1xr6A1 GLY 288 HA2 0.00 -0.06 0.33 -0.51 4.01 3.77 1xr6A1 GLY 288 HA3 0.01 0.10 0.31 -0.51 4.01 3.93 1xr6A1 CYS 289 H -0.01 0.03 0.08 -0.55 8.50 8.05 1xr6A1 CYS 289 HA -0.01 0.12 0.51 -0.75 4.58 4.45 1xr6A1 CYS 289 HB2 -0.01 -0.22 0.29 -0.04 2.97 2.98 1xr6A1 CYS 289 HB3 0.03 0.28 -0.06 -0.04 2.97 3.17 1xr6A1 SER 290 H -0.10 0.22 0.11 -0.55 8.46 8.14 1xr6A1 SER 290 HA -0.07 0.02 0.17 -0.75 4.49 3.86 1xr6A1 SER 290 HB2 -0.54 0.06 0.05 -0.04 3.95 3.48 1xr6A1 SER 290 HB3 -0.19 -0.03 0.05 -0.04 3.93 3.72 1xr6A1 GLY 291 H -0.12 0.21 0.32 -0.55 8.43 8.29 1xr6A1 GLY 291 HA2 -0.59 0.01 0.37 -0.51 4.01 3.28 1xr6A1 GLY 291 HA3 -0.29 0.15 0.53 -0.51 4.01 3.88 1xr6A1 THR 292 H -0.14 0.44 0.04 -0.55 8.28 8.07 1xr6A1 THR 292 HA 0.04 0.17 0.15 -0.75 4.39 4.00 1xr6A1 THR 292 HB -0.04 -0.03 0.05 -0.04 4.32 4.26 1xr6A1 THR 292 HG23 0.01 -0.06 -0.09 -0.04 1.22 1.04 1xr6A1 SER 293 H -0.16 0.12 -0.03 -0.55 8.46 7.84 1xr6A1 SER 293 HA -0.02 0.05 0.37 -0.75 4.49 4.13 1xr6A1 SER 293 HB2 -0.11 0.01 0.11 -0.04 3.95 3.92 1xr6A1 SER 293 HB3 -0.14 0.07 -0.06 -0.04 3.93 3.76 1xr6A1 ILE 294 H -0.49 0.16 -0.31 -0.55 8.25 7.05 1xr6A1 ILE 294 HA -0.32 0.10 0.42 -0.75 4.18 3.62 1xr6A1 ILE 294 HB -0.96 0.09 0.06 -0.04 1.89 1.04 1xr6A1 ILE 294 HG12 -0.58 -0.18 -0.02 -0.04 1.49 0.66 1xr6A1 ILE 294 HG13 -0.91 0.05 0.01 -0.04 1.21 0.31 1xr6A1 ILE 294 HG23 -0.80 0.03 -0.12 -0.04 0.93 -0.01 1xr6A1 ILE 294 HD13 -0.42 0.03 -0.05 -0.04 0.88 0.40 1xr6A1 PHE 295 H -0.42 0.32 -0.09 -0.55 8.34 7.59 1xr6A1 PHE 295 HA -0.12 0.10 0.45 -0.75 4.62 4.29 1xr6A1 PHE 295 HB2 -0.05 0.05 0.08 -0.04 3.15 3.19 1xr6A1 PHE 295 HB3 -0.06 -0.01 0.01 -0.04 3.06 2.97 1xr6A1 PHE 295 HD2 -0.08 -0.01 -0.06 -0.04 7.28 7.09 1xr6A1 PHE 295 HE2 -0.09 0.04 -0.02 -0.04 7.38 7.26 1xr6A1 PHE 295 HZ -1.01 -0.01 -0.01 -0.04 7.32 6.26 1xr6A1 ASN 296 H 0.03 0.51 -0.14 -0.55 8.53 8.38 1xr6A1 ASN 296 HA 0.06 0.07 0.46 -0.75 4.76 4.60 1xr6A1 ASN 296 HB2 0.02 0.10 0.15 -0.04 2.88 3.11 1xr6A1 ASN 296 HB3 0.04 -0.14 -0.10 -0.04 2.79 2.56 1xr6A1 ASN 296 HD21 0.10 0.00 -0.07 -0.04 7.03 7.02 1xr6A1 ASN 296 HD22 0.06 -0.08 -0.04 -0.04 7.74 7.64 1xr6A1 THR 297 H -0.03 0.32 -0.34 -0.55 8.28 7.68 1xr6A1 THR 297 HA -0.00 0.13 0.47 -0.75 4.39 4.24 1xr6A1 THR 297 HB 0.01 0.20 0.16 -0.04 4.32 4.66 1xr6A1 THR 297 HG23 0.10 -0.02 -0.07 -0.04 1.22 1.19 1xr6A1 MET 298 H 0.04 0.36 -0.14 -0.55 8.47 8.19 1xr6A1 MET 298 HA 0.19 0.14 0.43 -0.75 4.52 4.53 1xr6A1 MET 298 HB2 0.13 0.02 0.17 -0.04 2.15 2.43 1xr6A1 MET 298 HB3 0.28 -0.03 0.01 -0.04 2.03 2.25 1xr6A1 MET 298 HG2 0.43 0.07 0.01 -0.04 2.63 3.10 1xr6A1 MET 298 HG3 -0.02 0.14 0.07 -0.04 2.56 2.71 1xr6A1 MET 298 HE3 0.11 0.01 -0.06 -0.04 2.10 2.12 1xr6A1 ILE 299 H 0.01 0.54 -0.18 -0.55 8.25 8.07 1xr6A1 ILE 299 HA -0.04 0.01 0.41 -0.75 4.18 3.81 1xr6A1 ILE 299 HB -0.09 0.09 0.10 -0.04 1.89 1.96 1xr6A1 ILE 299 HG12 -0.14 0.01 -0.10 -0.04 1.49 1.22 1xr6A1 ILE 299 HG13 -0.08 0.01 0.01 -0.04 1.21 1.11 1xr6A1 ILE 299 HG23 -0.34 -0.02 -0.17 -0.04 0.93 0.35 1xr6A1 ILE 299 HD13 -0.41 -0.02 -0.17 -0.04 0.88 0.24 1xr6A1 ASN 300 H -0.04 0.48 -0.32 -0.55 8.53 8.11 1xr6A1 ASN 300 HA -0.12 -0.05 0.31 -0.75 4.76 4.15 1xr6A1 ASN 300 HB2 -0.08 0.20 0.12 -0.04 2.88 3.08 1xr6A1 ASN 300 HB3 -0.06 0.07 -0.00 -0.04 2.79 2.76 1xr6A1 ASN 300 HD21 0.09 0.02 -0.13 -0.04 7.03 6.98 1xr6A1 ASN 300 HD22 -0.16 0.46 -0.01 -0.04 7.74 7.99 1xr6A1 ASN 301 H -0.17 0.50 -0.29 -0.55 8.53 8.02 1xr6A1 ASN 301 HA -0.24 -0.01 0.40 -0.75 4.76 4.16 1xr6A1 ASN 301 HB2 -0.67 0.13 0.20 -0.04 2.88 2.50 1xr6A1 ASN 301 HB3 -1.18 -0.05 -0.01 -0.04 2.79 1.50 1xr6A1 ASN 301 HD21 -0.01 0.33 0.09 -0.04 7.03 7.41 1xr6A1 ASN 301 HD22 -0.09 0.41 0.09 -0.04 7.74 8.11 1xr6A1 ILE 302 H -0.17 0.44 -0.23 -0.55 8.25 7.74 1xr6A1 ILE 302 HA 0.00 0.03 0.45 -0.75 4.18 3.91 1xr6A1 ILE 302 HB 0.05 0.12 0.13 -0.04 1.89 2.15 1xr6A1 ILE 302 HG12 0.17 -0.06 -0.11 -0.04 1.49 1.46 1xr6A1 ILE 302 HG13 0.05 0.11 -0.03 -0.04 1.21 1.30 1xr6A1 ILE 302 HG23 0.32 -0.04 -0.11 -0.04 0.93 1.06 1xr6A1 ILE 302 HD13 0.16 -0.03 -0.19 -0.04 0.88 0.77 1xr6A1 ILE 303 H -0.29 0.61 -0.14 -0.55 8.25 7.88 1xr6A1 ILE 303 HA -0.57 -0.04 0.36 -0.75 4.18 3.17 1xr6A1 ILE 303 HB -0.33 0.12 0.12 -0.04 1.89 1.76 1xr6A1 ILE 303 HG12 -2.94 -0.08 -0.04 -0.04 1.49 -1.61 1xr6A1 ILE 303 HG13 -1.12 0.17 -0.02 -0.04 1.21 0.20 1xr6A1 ILE 303 HG23 -0.25 -0.02 -0.19 -0.04 0.93 0.43 1xr6A1 ILE 303 HD13 -0.90 -0.02 -0.14 -0.04 0.88 -0.22 1xr6A1 ILE 304 H -0.17 0.76 -0.09 -0.55 8.25 8.21 1xr6A1 ILE 304 HA -0.11 -0.02 0.24 -0.75 4.18 3.53 1xr6A1 ILE 304 HB -0.24 0.12 0.06 -0.04 1.89 1.78 1xr6A1 ILE 304 HG12 -0.14 0.22 -0.01 -0.04 1.49 1.52 1xr6A1 ILE 304 HG13 -0.38 -0.00 -0.14 -0.04 1.21 0.64 1xr6A1 ILE 304 HG23 -0.60 -0.02 -0.24 -0.04 0.93 0.03 1xr6A1 ILE 304 HD13 -0.20 -0.03 -0.16 -0.04 0.88 0.46 1xr6A1 ARG 305 H -0.10 0.48 -0.17 -0.55 8.46 8.12 1xr6A1 ARG 305 HA -0.06 0.01 0.39 -0.75 4.34 3.93 1xr6A1 ARG 305 HB2 0.01 0.13 0.16 -0.04 1.90 2.16 1xr6A1 ARG 305 HB3 0.02 -0.10 0.00 -0.04 1.80 1.68 1xr6A1 ARG 305 HG2 -0.00 -0.06 0.07 -0.04 1.67 1.63 1xr6A1 ARG 305 HG3 -0.03 0.10 0.10 -0.04 1.67 1.80 1xr6A1 ARG 305 HD2 0.07 0.06 0.02 -0.04 3.22 3.34 1xr6A1 ARG 305 HD3 0.17 -0.10 0.10 -0.04 3.22 3.35 1xr6A1 THR 306 H 0.04 0.54 -0.29 -0.55 8.28 8.03 1xr6A1 THR 306 HA 0.10 -0.03 0.22 -0.75 4.39 3.92 1xr6A1 THR 306 HB 0.24 0.16 0.10 -0.04 4.32 4.78 1xr6A1 THR 306 HG23 0.20 -0.06 -0.17 -0.04 1.22 1.15 1xr6A1 LEU 307 H 0.05 0.66 -0.16 -0.55 8.37 8.38 1xr6A1 LEU 307 HA 0.16 0.02 0.39 -0.75 4.35 4.16 1xr6A1 LEU 307 HB2 0.05 0.07 0.03 -0.04 1.64 1.75 1xr6A1 LEU 307 HB3 0.07 0.05 -0.02 -0.04 1.64 1.71 1xr6A1 LEU 307 HG 0.05 0.29 -0.03 -0.04 1.64 1.91 1xr6A1 LEU 307 HD13 0.03 -0.00 -0.16 -0.04 0.93 0.76 1xr6A1 LEU 307 HD23 0.32 -0.05 -0.25 -0.04 0.89 0.86 1xr6A1 VAL 308 H 0.00 0.57 -0.20 -0.55 8.24 8.07 1xr6A1 VAL 308 HA 0.09 -0.03 0.38 -0.75 4.13 3.81 1xr6A1 VAL 308 HB -0.06 0.17 0.09 -0.04 2.12 2.29 1xr6A1 VAL 308 HG13 -0.13 -0.02 -0.16 -0.04 0.97 0.62 1xr6A1 VAL 308 HG23 0.02 0.02 -0.07 -0.04 0.95 0.87 1xr6A1 LEU 309 H -0.05 0.52 -0.16 -0.55 8.37 8.13 1xr6A1 LEU 309 HA -0.15 0.13 0.43 -0.75 4.35 4.01 1xr6A1 LEU 309 HB2 -0.12 0.13 0.14 -0.04 1.64 1.75 1xr6A1 LEU 309 HB3 -0.72 -0.09 -0.08 -0.04 1.64 0.71 1xr6A1 LEU 309 HG -0.14 -0.08 0.02 -0.04 1.64 1.40 1xr6A1 LEU 309 HD13 -0.09 0.01 -0.02 -0.04 0.93 0.79 1xr6A1 LEU 309 HD23 0.01 0.05 -0.08 -0.04 0.89 0.82 1xr6A1 ASP 310 H -0.05 0.43 -0.27 -0.55 8.40 7.97 1xr6A1 ASP 310 HA -0.01 -0.04 0.33 -0.75 4.63 4.16 1xr6A1 ASP 310 HB2 0.08 0.16 0.15 -0.04 2.71 3.05 1xr6A1 ASP 310 HB3 0.05 -0.06 0.02 -0.04 2.70 2.67 1xr6A1 ALA 311 H -0.05 0.29 -0.44 -0.55 8.40 7.65 1xr6A1 ALA 311 HA -0.19 0.07 0.51 -0.75 4.34 3.98 1xr6A1 ALA 311 HB3 -0.20 -0.02 -0.07 -0.04 1.41 1.09 1xr6A1 TYR 312 H -0.02 0.55 -0.19 -0.55 8.29 8.08 1xr6A1 TYR 312 HA -0.02 0.03 0.87 -0.75 4.56 4.68 1xr6A1 TYR 312 HB2 -0.11 0.13 0.02 -0.04 3.06 3.05 1xr6A1 TYR 312 HB3 -0.05 0.03 -0.10 -0.04 2.98 2.82 1xr6A1 TYR 312 HD2 -0.03 0.04 -0.02 -0.04 7.15 7.09 1xr6A1 TYR 312 HE2 -0.00 -0.03 -0.02 -0.04 6.85 6.76 1xr6A1 LYS 313 H 0.05 0.11 0.08 -0.55 8.42 8.11 1xr6A1 LYS 313 HA 0.02 0.15 0.42 -0.75 4.32 4.16 1xr6A1 LYS 313 HB2 0.05 -0.05 0.11 -0.04 1.87 1.93 1xr6A1 LYS 313 HB3 0.04 -0.02 0.05 -0.04 1.79 1.82 1xr6A1 LYS 313 HG2 0.02 0.10 -0.04 -0.04 1.46 1.50 1xr6A1 LYS 313 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 1xr6A1 LYS 313 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 1xr6A1 LYS 313 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 1xr6A1 LYS 313 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.98 1xr6A1 LYS 313 HE3 0.01 0.05 -0.01 -0.04 2.99 3.00 1xr6A1 ASN 314 H 0.11 0.06 -0.14 -0.55 8.53 8.01 1xr6A1 ASN 314 HA 0.05 0.18 0.91 -0.75 4.76 5.15 1xr6A1 ASN 314 HB2 0.11 -0.03 0.11 -0.04 2.88 3.03 1xr6A1 ASN 314 HB3 0.09 -0.00 -0.04 -0.04 2.79 2.80 1xr6A1 ASN 314 HD21 0.05 0.02 -0.07 -0.04 7.03 6.99 1xr6A1 ASN 314 HD22 0.07 -0.04 -0.02 -0.04 7.74 7.71 1xr6A1 ILE 315 H 0.02 0.33 0.08 -0.55 8.25 8.13 1xr6A1 ILE 315 HA 0.01 0.05 0.52 -0.75 4.18 4.01 1xr6A1 ILE 315 HB -0.10 0.13 -0.36 -0.04 1.89 1.52 1xr6A1 ILE 315 HG12 -0.35 0.02 -0.20 -0.04 1.49 0.92 1xr6A1 ILE 315 HG13 -0.34 -0.08 -0.17 -0.04 1.21 0.58 1xr6A1 ILE 315 HG23 -0.08 -0.01 -0.20 -0.04 0.93 0.59 1xr6A1 ILE 315 HD13 -1.02 0.01 -0.03 -0.04 0.88 -0.20 1xr6A1 ASP 316 H 0.23 0.19 0.04 -0.55 8.40 8.31 1xr6A1 ASP 316 HA 0.03 0.18 0.91 -0.75 4.63 5.00 1xr6A1 ASP 316 HB2 0.08 0.06 0.06 -0.04 2.71 2.86 1xr6A1 ASP 316 HB3 0.10 -0.00 0.20 -0.04 2.70 2.95 1xr6A1 LEU 317 H -0.09 0.28 0.03 -0.55 8.37 8.05 1xr6A1 LEU 317 HA -0.11 0.10 0.35 -0.75 4.35 3.93 1xr6A1 LEU 317 HB2 -0.65 -0.02 0.07 -0.04 1.64 1.00 1xr6A1 LEU 317 HB3 -0.91 0.10 0.05 -0.04 1.64 0.84 1xr6A1 LEU 317 HG -0.16 0.01 -0.00 -0.04 1.64 1.44 1xr6A1 LEU 317 HD13 -0.15 0.01 -0.05 -0.04 0.93 0.71 1xr6A1 LEU 317 HD23 -0.12 0.01 -0.04 -0.04 0.89 0.69 1xr6A1 ASP 318 H 0.02 -0.00 -0.32 -0.55 8.40 7.55 1xr6A1 ASP 318 HA 0.27 0.18 0.47 -0.75 4.63 4.81 1xr6A1 ASP 318 HB2 0.07 -0.08 -0.00 -0.04 2.71 2.66 1xr6A1 ASP 318 HB3 0.09 0.06 0.01 -0.04 2.70 2.82 1xr6A1 LYS 319 H 0.08 0.30 -0.29 -0.55 8.42 7.95 1xr6A1 LYS 319 HA -0.00 0.23 0.75 -0.75 4.32 4.54 1xr6A1 LYS 319 HB2 -0.07 -0.01 0.12 -0.04 1.87 1.86 1xr6A1 LYS 319 HB3 -0.31 -0.15 0.17 -0.04 1.79 1.47 1xr6A1 LYS 319 HG2 -0.13 -0.06 0.02 -0.04 1.46 1.25 1xr6A1 LYS 319 HG3 -0.10 0.06 0.03 -0.04 1.46 1.41 1xr6A1 LYS 319 HD2 -0.00 0.20 -0.44 -0.04 1.69 1.41 1xr6A1 LYS 319 HD3 -0.01 -0.11 -0.16 -0.04 1.68 1.36 1xr6A1 LYS 319 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 1xr6A1 LYS 319 HE3 -0.00 0.03 -0.07 -0.04 2.99 2.90 1xr6A1 LEU 320 H 0.11 0.27 -0.42 -0.55 8.37 7.78 1xr6A1 LEU 320 HA 0.22 0.28 0.96 -0.75 4.35 5.05 1xr6A1 LEU 320 HB2 0.03 -0.13 0.03 -0.04 1.64 1.52 1xr6A1 LEU 320 HB3 0.02 0.10 0.23 -0.04 1.64 1.96 1xr6A1 LEU 320 HG 0.05 0.05 -0.22 -0.04 1.64 1.48 1xr6A1 LEU 320 HD13 0.07 0.04 -0.11 -0.04 0.93 0.88 1xr6A1 LEU 320 HD23 -0.08 -0.03 -0.11 -0.04 0.89 0.63 1xr6A1 LYS 321 H 0.07 0.45 0.11 -0.55 8.42 8.50 1xr6A1 LYS 321 HA 0.06 0.13 0.52 -0.75 4.32 4.28 1xr6A1 LYS 321 HB2 0.00 0.01 0.13 -0.04 1.87 1.96 1xr6A1 LYS 321 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 1xr6A1 LYS 321 HG2 0.03 0.03 -0.03 -0.04 1.46 1.44 1xr6A1 LYS 321 HG3 0.03 -0.10 -0.30 -0.04 1.46 1.05 1xr6A1 LYS 321 HD2 -0.03 0.04 0.01 -0.04 1.69 1.67 1xr6A1 LYS 321 HD3 -0.02 0.31 0.15 -0.04 1.68 2.09 1xr6A1 LYS 321 HE2 0.01 0.03 0.03 -0.04 2.99 3.01 1xr6A1 LYS 321 HE3 -0.02 -0.08 0.02 -0.04 2.99 2.87 1xr6A1 ILE 322 H 0.04 0.28 0.23 -0.55 8.25 8.25 1xr6A1 ILE 322 HA 0.05 0.14 1.01 -0.75 4.18 4.63 1xr6A1 ILE 322 HB -0.02 0.04 0.10 -0.04 1.89 1.97 1xr6A1 ILE 322 HG12 -0.17 -0.07 -0.19 -0.04 1.49 1.02 1xr6A1 ILE 322 HG13 0.03 0.02 -0.75 -0.04 1.21 0.47 1xr6A1 ILE 322 HG23 -0.09 -0.01 -0.22 -0.04 0.93 0.57 1xr6A1 ILE 322 HD13 -0.08 0.00 -0.06 -0.04 0.88 0.69 1xr6A1 ILE 323 H -0.04 0.72 0.30 -0.55 8.25 8.69 1xr6A1 ILE 323 HA 0.06 0.15 0.43 -0.75 4.18 4.06 1xr6A1 ILE 323 HB -0.21 -0.01 0.00 -0.04 1.89 1.63 1xr6A1 ILE 323 HG12 0.09 0.05 -0.34 -0.04 1.49 1.24 1xr6A1 ILE 323 HG13 -0.02 -0.04 -0.66 -0.04 1.21 0.45 1xr6A1 ILE 323 HG23 0.29 -0.02 -0.38 -0.04 0.93 0.78 1xr6A1 ILE 323 HD13 0.00 -0.01 -0.18 -0.04 0.88 0.65 1xr6A1 ALA 324 H 0.12 0.49 0.15 -0.55 8.40 8.61 1xr6A1 ALA 324 HA 0.26 0.19 1.01 -0.75 4.34 5.03 1xr6A1 ALA 324 HB3 0.04 0.07 0.01 -0.04 1.41 1.49 1xr6A1 TYR 325 H 0.32 0.73 0.04 -0.55 8.29 8.83 1xr6A1 TYR 325 HA 0.05 0.02 0.62 -0.75 4.56 4.50 1xr6A1 TYR 325 HB2 0.05 0.03 -0.13 -0.04 3.06 2.97 1xr6A1 TYR 325 HB3 -0.06 -0.06 0.14 -0.04 2.98 2.96 1xr6A1 TYR 325 HD2 -0.05 0.06 -0.27 -0.04 7.15 6.85 1xr6A1 TYR 325 HE2 -0.05 0.02 0.01 -0.04 6.85 6.80 1xr6A1 GLY 326 H 0.07 0.19 0.02 -0.55 8.43 8.17 1xr6A1 GLY 326 HA2 -0.02 -0.00 0.09 -0.51 4.01 3.57 1xr6A1 GLY 326 HA3 0.01 -0.06 0.56 -0.51 4.01 4.00 1xr6A1 ASP 327 H -0.27 0.04 0.21 -0.55 8.40 7.83 1xr6A1 ASP 327 HA -1.21 0.17 0.46 -0.75 4.63 3.30 1xr6A1 ASP 327 HB2 -0.61 0.01 0.10 -0.04 2.71 2.17 1xr6A1 ASP 327 HB3 -0.79 -0.07 0.10 -0.04 2.70 1.90 1xr6A1 ASP 328 H -0.03 0.23 0.01 -0.55 8.40 8.06 1xr6A1 ASP 328 HA 0.15 0.04 0.65 -0.75 4.63 4.72 1xr6A1 ASP 328 HB2 0.00 0.17 0.23 -0.04 2.71 3.07 1xr6A1 ASP 328 HB3 0.19 -0.02 -0.01 -0.04 2.70 2.81 1xr6A1 VAL 329 H 0.25 0.21 0.28 -0.55 8.24 8.43 1xr6A1 VAL 329 HA 0.20 0.22 0.77 -0.75 4.13 4.57 1xr6A1 VAL 329 HB 0.10 0.08 -0.28 -0.04 2.12 1.99 1xr6A1 VAL 329 HG13 0.12 -0.01 -0.05 -0.04 0.97 0.99 1xr6A1 VAL 329 HG23 -0.04 0.01 -0.21 -0.04 0.95 0.67 1xr6A1 ILE 330 H -0.22 0.76 0.35 -0.55 8.25 8.59 1xr6A1 ILE 330 HA -0.10 0.21 0.79 -0.75 4.18 4.33 1xr6A1 ILE 330 HB -0.35 -0.04 0.00 -0.04 1.89 1.47 1xr6A1 ILE 330 HG12 -0.30 0.06 -0.07 -0.04 1.49 1.14 1xr6A1 ILE 330 HG13 -0.26 0.05 0.08 -0.04 1.21 1.04 1xr6A1 ILE 330 HG23 -0.89 -0.00 -0.06 -0.04 0.93 -0.06 1xr6A1 ILE 330 HD13 -0.28 -0.02 -0.18 -0.04 0.88 0.37 1xr6A1 PHE 331 H -0.29 0.65 0.35 -0.55 8.34 8.50 1xr6A1 PHE 331 HA -0.16 0.17 0.72 -0.75 4.62 4.60 1xr6A1 PHE 331 HB2 -0.11 0.19 0.10 -0.04 3.15 3.29 1xr6A1 PHE 331 HB3 -0.14 -0.05 -0.11 -0.04 3.06 2.72 1xr6A1 PHE 331 HD2 -0.20 0.01 -0.34 -0.04 7.28 6.71 1xr6A1 PHE 331 HE2 -0.59 -0.06 -0.28 -0.04 7.38 6.40 1xr6A1 PHE 331 HZ -0.41 -0.05 -0.22 -0.04 7.32 6.60 1xr6A1 SER 332 H 0.06 0.70 0.35 -0.55 8.46 9.02 1xr6A1 SER 332 HA -0.22 0.23 0.92 -0.75 4.49 4.67 1xr6A1 SER 332 HB2 -0.11 0.10 -0.09 -0.04 3.95 3.81 1xr6A1 SER 332 HB3 -0.15 -0.06 -0.20 -0.04 3.93 3.47 1xr6A1 TYR 333 H -0.06 0.37 0.25 -0.55 8.29 8.30 1xr6A1 TYR 333 HA -0.13 0.43 0.75 -0.75 4.56 4.87 1xr6A1 TYR 333 HB2 -0.16 0.01 -0.04 -0.04 3.06 2.83 1xr6A1 TYR 333 HB3 -0.26 0.10 0.09 -0.04 2.98 2.87 1xr6A1 TYR 333 HD2 -0.45 0.20 -0.08 -0.04 7.15 6.78 1xr6A1 TYR 333 HE2 -0.74 0.15 -0.04 -0.04 6.85 6.18 1xr6A1 LYS 334 H -1.45 0.16 0.17 -0.55 8.42 6.74 1xr6A1 LYS 334 HA -0.25 0.05 0.57 -0.75 4.32 3.94 1xr6A1 LYS 334 HB2 -0.22 -0.01 0.13 -0.04 1.87 1.73 1xr6A1 LYS 334 HB3 -0.38 0.09 0.15 -0.04 1.79 1.60 1xr6A1 LYS 334 HG2 -1.57 -0.01 0.11 -0.04 1.46 -0.05 1xr6A1 LYS 334 HG3 -0.53 -0.00 -0.12 -0.04 1.46 0.77 1xr6A1 LYS 334 HD2 -0.13 0.01 0.01 -0.04 1.69 1.53 1xr6A1 LYS 334 HD3 -0.27 0.01 0.04 -0.04 1.68 1.42 1xr6A1 LYS 334 HE2 -0.11 -0.02 -0.01 -0.04 2.99 2.80 1xr6A1 LYS 334 HE3 0.15 0.00 -0.04 -0.04 2.99 3.07 1xr6A1 TYR 335 H -0.60 0.15 -0.10 -0.55 8.29 7.19 1xr6A1 TYR 335 HA -0.08 0.11 0.37 -0.75 4.56 4.21 1xr6A1 TYR 335 HB2 -0.03 -0.08 0.17 -0.04 3.06 3.07 1xr6A1 TYR 335 HB3 -0.08 0.10 0.07 -0.04 2.98 3.04 1xr6A1 TYR 335 HD2 -0.05 0.11 -0.24 -0.04 7.15 6.92 1xr6A1 TYR 335 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.75 1xr6A1 THR 336 H 0.17 0.12 0.10 -0.55 8.28 8.13 1xr6A1 THR 336 HA 0.01 0.03 0.34 -0.75 4.39 4.02 1xr6A1 THR 336 HB 0.07 -0.02 0.16 -0.04 4.32 4.48 1xr6A1 THR 336 HG23 0.01 0.00 -0.12 -0.04 1.22 1.08 1xr6A1 LEU 337 H -0.05 0.16 0.22 -0.55 8.37 8.15 1xr6A1 LEU 337 HA -0.14 0.17 0.76 -0.75 4.35 4.39 1xr6A1 LEU 337 HB2 -0.13 0.03 0.02 -0.04 1.64 1.51 1xr6A1 LEU 337 HB3 -0.06 -0.02 -0.13 -0.04 1.64 1.38 1xr6A1 LEU 337 HG -0.99 0.00 -0.02 -0.04 1.64 0.60 1xr6A1 LEU 337 HD13 -0.45 0.07 -0.18 -0.04 0.93 0.33 1xr6A1 LEU 337 HD23 -0.47 0.01 -0.09 -0.04 0.89 0.30 1xr6A1 ASP 338 H 0.26 0.23 0.05 -0.55 8.40 8.40 1xr6A1 ASP 338 HA 0.03 0.16 0.74 -0.75 4.63 4.81 1xr6A1 ASP 338 HB2 0.12 0.11 0.01 -0.04 2.71 2.91 1xr6A1 ASP 338 HB3 0.12 0.01 0.18 -0.04 2.70 2.96 1xr6A1 MET 339 H -0.01 0.29 0.10 -0.55 8.47 8.30 1xr6A1 MET 339 HA 0.10 0.11 0.29 -0.75 4.52 4.26 1xr6A1 MET 339 HB2 0.05 -0.03 0.11 -0.04 2.15 2.23 1xr6A1 MET 339 HB3 0.18 0.06 -0.03 -0.04 2.03 2.19 1xr6A1 MET 339 HG2 -0.01 0.01 -0.02 -0.04 2.63 2.57 1xr6A1 MET 339 HG3 -0.05 0.03 0.02 -0.04 2.56 2.51 1xr6A1 MET 339 HE3 -0.02 0.02 0.11 -0.04 2.10 2.17 1xr6A1 GLU 340 H -0.33 0.08 -0.19 -0.55 8.60 7.62 1xr6A1 GLU 340 HA -1.30 0.12 0.39 -0.75 4.29 2.75 1xr6A1 GLU 340 HB2 -0.39 -0.01 0.09 -0.04 2.09 1.74 1xr6A1 GLU 340 HB3 -0.18 -0.02 0.02 -0.04 1.99 1.77 1xr6A1 GLU 340 HG2 -0.11 0.03 -0.20 -0.04 2.34 2.02 1xr6A1 GLU 340 HG3 -0.12 0.03 0.05 -0.04 2.34 2.26 1xr6A1 ALA 341 H -0.12 0.11 -0.28 -0.55 8.40 7.56 1xr6A1 ALA 341 HA -0.11 0.08 0.49 -0.75 4.34 4.04 1xr6A1 ALA 341 HB3 -0.12 0.04 0.08 -0.04 1.41 1.37 1xr6A1 ILE 342 H -0.02 0.31 -0.22 -0.55 8.25 7.77 1xr6A1 ILE 342 HA 0.01 0.13 0.32 -0.75 4.18 3.89 1xr6A1 ILE 342 HB 0.21 0.08 0.03 -0.04 1.89 2.18 1xr6A1 ILE 342 HG12 0.19 0.03 -0.13 -0.04 1.49 1.54 1xr6A1 ILE 342 HG13 0.20 -0.00 -0.05 -0.04 1.21 1.32 1xr6A1 ILE 342 HG23 0.19 -0.01 -0.27 -0.04 0.93 0.80 1xr6A1 ILE 342 HD13 0.22 -0.03 -0.22 -0.04 0.88 0.82 1xr6A1 ALA 343 H -0.17 0.48 -0.16 -0.55 8.40 8.01 1xr6A1 ALA 343 HA -0.31 0.01 0.31 -0.75 4.34 3.60 1xr6A1 ALA 343 HB3 -0.25 0.05 0.02 -0.04 1.41 1.19 1xr6A1 ASN 344 H -0.12 0.42 -0.27 -0.55 8.53 8.01 1xr6A1 ASN 344 HA -0.04 0.02 0.39 -0.75 4.76 4.37 1xr6A1 ASN 344 HB2 -0.07 0.16 0.11 -0.04 2.88 3.03 1xr6A1 ASN 344 HB3 -0.05 -0.05 0.04 -0.04 2.79 2.69 1xr6A1 ASN 344 HD21 -0.04 -0.08 -0.03 -0.04 7.03 6.84 1xr6A1 ASN 344 HD22 -0.06 -0.02 0.01 -0.04 7.74 7.63 1xr6A1 GLU 345 H -0.04 0.38 -0.44 -0.55 8.60 7.96 1xr6A1 GLU 345 HA -0.03 0.02 0.52 -0.75 4.29 4.05 1xr6A1 GLU 345 HB2 0.05 0.19 0.10 -0.04 2.09 2.39 1xr6A1 GLU 345 HB3 0.09 -0.10 0.09 -0.04 1.99 2.03 1xr6A1 GLU 345 HG2 -0.04 0.22 0.05 -0.04 2.34 2.53 1xr6A1 GLU 345 HG3 -0.01 0.03 -0.09 -0.04 2.34 2.23 1xr6A1 GLY 346 H 0.01 0.54 -0.31 -0.55 8.43 8.12 1xr6A1 GLY 346 HA2 0.31 -0.00 0.47 -0.51 4.01 4.27 1xr6A1 GLY 346 HA3 0.09 0.10 0.28 -0.51 4.01 3.96 1xr6A1 LYS 347 H 0.00 0.32 -0.18 -0.55 8.42 8.01 1xr6A1 LYS 347 HA 0.04 0.16 0.28 -0.75 4.32 4.04 1xr6A1 LYS 347 HB2 -0.03 0.08 0.14 -0.04 1.87 2.02 1xr6A1 LYS 347 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.73 1xr6A1 LYS 347 HG2 0.01 -0.01 0.07 -0.04 1.46 1.49 1xr6A1 LYS 347 HG3 -0.00 0.04 0.14 -0.04 1.46 1.60 1xr6A1 LYS 347 HD2 -0.02 0.06 0.11 -0.04 1.69 1.80 1xr6A1 LYS 347 HD3 -0.00 -0.04 0.04 -0.04 1.68 1.63 1xr6A1 LYS 347 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 1xr6A1 LYS 347 HE3 -0.00 0.01 0.04 -0.04 2.99 2.99 1xr6A1 LYS 348 H -0.12 0.22 -0.22 -0.55 8.42 7.74 1xr6A1 LYS 348 HA -0.09 0.08 0.43 -0.75 4.32 3.98 1xr6A1 LYS 348 HB2 -0.26 -0.01 0.08 -0.04 1.87 1.64 1xr6A1 LYS 348 HB3 -0.18 -0.02 0.10 -0.04 1.79 1.65 1xr6A1 LYS 348 HG2 -0.40 0.17 0.05 -0.04 1.46 1.24 1xr6A1 LYS 348 HG3 -1.20 -0.01 -0.11 -0.04 1.46 0.10 1xr6A1 LYS 348 HD2 -0.48 -0.07 -0.00 -0.04 1.69 1.10 1xr6A1 LYS 348 HD3 -0.23 -0.04 0.03 -0.04 1.68 1.40 1xr6A1 LYS 348 HE2 -0.10 -0.06 0.03 -0.04 2.99 2.83 1xr6A1 LYS 348 HE3 -0.14 -0.00 0.05 -0.04 2.99 2.86 1xr6A1 TYR 349 H -0.01 0.32 -0.34 -0.55 8.29 7.70 1xr6A1 TYR 349 HA -0.03 0.09 0.66 -0.75 4.56 4.52 1xr6A1 TYR 349 HB2 0.29 0.13 0.09 -0.04 3.06 3.53 1xr6A1 TYR 349 HB3 0.40 -0.09 0.11 -0.04 2.98 3.36 1xr6A1 TYR 349 HD2 0.04 0.03 -0.01 -0.04 7.15 7.17 1xr6A1 TYR 349 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.76 1xr6A1 GLY 350 H 0.12 0.35 -0.28 -0.55 8.43 8.07 1xr6A1 GLY 350 HA2 0.10 0.03 0.27 -0.51 4.01 3.91 1xr6A1 GLY 350 HA3 0.17 0.10 0.67 -0.51 4.01 4.44 1xr6A1 LEU 351 H 0.20 0.38 -0.07 -0.55 8.37 8.33 1xr6A1 LEU 351 HA 0.12 0.19 0.75 -0.75 4.35 4.65 1xr6A1 LEU 351 HB2 0.18 -0.07 0.06 -0.04 1.64 1.77 1xr6A1 LEU 351 HB3 0.20 -0.04 -0.13 -0.04 1.64 1.64 1xr6A1 LEU 351 HG 0.26 0.05 -0.20 -0.04 1.64 1.71 1xr6A1 LEU 351 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.81 1xr6A1 LEU 351 HD23 -0.12 0.01 -0.13 -0.04 0.89 0.61 1xr6A1 THR 352 H 0.11 0.29 0.10 -0.55 8.28 8.22 1xr6A1 THR 352 HA 0.03 0.14 0.83 -0.75 4.39 4.64 1xr6A1 THR 352 HB 0.06 0.05 0.20 -0.04 4.32 4.59 1xr6A1 THR 352 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.05 1xr6A1 ILE 353 H -0.04 0.28 0.07 -0.55 8.25 8.02 1xr6A1 ILE 353 HA -0.13 0.20 1.05 -0.75 4.18 4.55 1xr6A1 ILE 353 HB -0.70 0.09 -0.00 -0.04 1.89 1.23 1xr6A1 ILE 353 HG12 -0.33 -0.08 -0.12 -0.04 1.49 0.92 1xr6A1 ILE 353 HG13 -0.50 0.09 -0.28 -0.04 1.21 0.48 1xr6A1 ILE 353 HG23 -0.21 0.01 -0.27 -0.04 0.93 0.42 1xr6A1 ILE 353 HD13 -1.75 -0.01 -0.16 -0.04 0.88 -1.09 1xr6A1 THR 354 H -0.07 0.48 0.19 -0.55 8.28 8.33 1xr6A1 THR 354 HA -0.01 0.16 0.76 -0.75 4.39 4.55 1xr6A1 THR 354 HB -0.13 0.12 0.03 -0.04 4.32 4.30 1xr6A1 THR 354 HG23 -0.02 -0.01 -0.28 -0.04 1.22 0.86 1xr6A1 PRO 355 HA -0.41 0.01 0.42 -0.51 4.44 3.94 1xr6A1 PRO 355 HB2 -0.30 0.17 -0.30 -0.04 2.28 1.81 1xr6A1 PRO 355 HB3 -0.47 0.01 -0.29 -0.04 2.02 1.22 1xr6A1 PRO 355 HG2 -0.47 0.19 -0.48 -0.04 2.03 1.22 1xr6A1 PRO 355 HG3 -1.78 -0.12 -0.19 -0.04 2.03 -0.11 1xr6A1 PRO 355 HD2 -0.31 0.22 0.05 -0.04 3.68 3.59 1xr6A1 PRO 355 HD3 -0.58 0.11 0.13 -0.04 3.65 3.26 1xr6A1 ALA 356 H 0.02 0.16 0.16 -0.55 8.40 8.19 1xr6A1 ALA 356 HA 0.05 -0.05 0.32 -0.75 4.34 3.91 1xr6A1 ALA 356 HB3 0.05 0.04 -0.06 -0.04 1.41 1.40 1xr6A1 ASP 357 H 0.02 0.08 0.12 -0.55 8.40 8.07 1xr6A1 ASP 357 HA -0.01 -0.01 0.33 -0.75 4.63 4.19 1xr6A1 ASP 357 HB2 -0.01 0.17 -0.01 -0.04 2.71 2.82 1xr6A1 ASP 357 HB3 -0.01 0.01 0.10 -0.04 2.70 2.76 1xr6A1 LYS 358 H -0.02 0.08 -0.06 -0.55 8.42 7.87 1xr6A1 LYS 358 HA -0.04 0.03 0.20 -0.75 4.32 3.76 1xr6A1 LYS 358 HB2 -0.03 0.14 -0.09 -0.04 1.87 1.85 1xr6A1 LYS 358 HB3 -0.03 -0.01 0.09 -0.04 1.79 1.80 1xr6A1 LYS 358 HG2 -0.02 0.00 -0.04 -0.04 1.46 1.36 1xr6A1 LYS 358 HG3 -0.02 -0.11 -0.30 -0.04 1.46 0.99 1xr6A1 LYS 358 HD2 -0.02 0.04 -0.09 -0.04 1.69 1.57 1xr6A1 LYS 358 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.57 1xr6A1 LYS 358 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.87 1xr6A1 LYS 358 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1xr6A1 SER 359 H -0.06 0.17 -0.99 -0.55 8.46 7.03 1xr6A1 SER 359 HA -0.05 -0.01 0.23 -0.75 4.49 3.91 1xr6A1 SER 359 HB2 -0.05 0.12 0.03 -0.04 3.95 4.02 1xr6A1 SER 359 HB3 -0.10 -0.08 -0.16 -0.04 3.93 3.54 1xr6A1 THR 360 H -0.05 0.05 0.16 -0.55 8.28 7.89 1xr6A1 THR 360 HA -0.06 0.14 0.37 -0.75 4.39 4.08 1xr6A1 THR 360 HB -0.03 0.03 0.11 -0.04 4.32 4.39 1xr6A1 THR 360 HG23 -0.02 -0.01 0.06 -0.04 1.22 1.21 1xr6A1 GLU 361 H -0.06 0.09 0.02 -0.55 8.60 8.11 1xr6A1 GLU 361 HA -0.13 0.23 0.68 -0.75 4.29 4.32 1xr6A1 GLU 361 HB2 0.05 0.06 0.02 -0.04 2.09 2.18 1xr6A1 GLU 361 HB3 0.02 0.06 0.09 -0.04 1.99 2.11 1xr6A1 GLU 361 HG2 -0.01 -0.09 -0.03 -0.04 2.34 2.16 1xr6A1 GLU 361 HG3 0.02 0.03 -0.07 -0.04 2.34 2.28 1xr6A1 PHE 362 H 0.15 0.13 0.10 -0.55 8.34 8.17 1xr6A1 PHE 362 HA 0.02 0.04 0.53 -0.75 4.62 4.46 1xr6A1 PHE 362 HB2 0.02 -0.02 0.16 -0.04 3.15 3.27 1xr6A1 PHE 362 HB3 0.03 -0.01 0.01 -0.04 3.06 3.05 1xr6A1 PHE 362 HD2 0.05 0.02 0.03 -0.04 7.28 7.34 1xr6A1 PHE 362 HE2 0.05 0.09 -0.15 -0.04 7.38 7.33 1xr6A1 PHE 362 HZ -0.07 0.17 -0.24 -0.04 7.32 7.15 1xr6A1 LYS 363 H 0.08 0.21 0.27 -0.55 8.42 8.42 1xr6A1 LYS 363 HA 0.05 0.11 0.86 -0.75 4.32 4.59 1xr6A1 LYS 363 HB2 0.01 0.03 -0.07 -0.04 1.87 1.80 1xr6A1 LYS 363 HB3 0.01 0.05 0.04 -0.04 1.79 1.85 1xr6A1 LYS 363 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.44 1xr6A1 LYS 363 HG3 0.00 0.08 0.09 -0.04 1.46 1.59 1xr6A1 LYS 363 HD2 0.02 0.03 0.12 -0.04 1.69 1.82 1xr6A1 LYS 363 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 1xr6A1 LYS 363 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 1xr6A1 LYS 363 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 1xr6A1 LYS 364 H 0.01 0.09 0.15 -0.55 8.42 8.11 1xr6A1 LYS 364 HA -0.02 0.05 0.54 -0.75 4.32 4.14 1xr6A1 LYS 364 HB2 -0.01 -0.03 0.15 -0.04 1.87 1.95 1xr6A1 LYS 364 HB3 -0.02 -0.01 0.04 -0.04 1.79 1.76 1xr6A1 LYS 364 HG2 -0.06 0.10 0.08 -0.04 1.46 1.54 1xr6A1 LYS 364 HG3 -0.03 -0.02 0.08 -0.04 1.46 1.45 1xr6A1 LYS 364 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.60 1xr6A1 LYS 364 HD3 -0.03 -0.02 -0.09 -0.04 1.68 1.49 1xr6A1 LYS 364 HE2 -0.05 0.09 -0.00 -0.04 2.99 2.99 1xr6A1 LYS 364 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.91 1xr6A1 LEU 365 H -0.09 0.25 0.30 -0.55 8.37 8.27 1xr6A1 LEU 365 HA -0.08 0.10 0.94 -0.75 4.35 4.55 1xr6A1 LEU 365 HB2 -0.18 0.23 0.11 -0.04 1.64 1.75 1xr6A1 LEU 365 HB3 -0.17 0.01 -0.01 -0.04 1.64 1.42 1xr6A1 LEU 365 HG -0.05 0.12 -0.17 -0.04 1.64 1.50 1xr6A1 LEU 365 HD13 -0.09 -0.04 0.04 -0.04 0.93 0.80 1xr6A1 LEU 365 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.70 1xr6A1 ASP 366 H -0.12 0.07 0.15 -0.55 8.40 7.96 1xr6A1 ASP 366 HA -0.32 0.27 0.45 -0.75 4.63 4.27 1xr6A1 ASP 366 HB2 -0.08 -0.07 0.26 -0.04 2.71 2.78 1xr6A1 ASP 366 HB3 -0.10 0.15 0.14 -0.04 2.70 2.84 1xr6A1 TYR 367 H -0.06 0.22 0.16 -0.55 8.29 8.06 1xr6A1 TYR 367 HA -0.23 0.16 0.56 -0.75 4.56 4.30 1xr6A1 TYR 367 HB2 -0.10 -0.01 0.11 -0.04 3.06 3.02 1xr6A1 TYR 367 HB3 -0.10 0.06 0.09 -0.04 2.98 2.99 1xr6A1 TYR 367 HD2 -0.66 -0.02 0.01 -0.04 7.15 6.44 1xr6A1 TYR 367 HE2 -0.54 0.07 -0.08 -0.04 6.85 6.26 1xr6A1 ASN 368 H 0.02 -0.01 -0.20 -0.55 8.53 7.79 1xr6A1 ASN 368 HA 0.11 0.31 0.86 -0.75 4.76 5.27 1xr6A1 ASN 368 HB2 0.02 -0.06 0.03 -0.04 2.88 2.84 1xr6A1 ASN 368 HB3 0.04 0.04 0.11 -0.04 2.79 2.93 1xr6A1 ASN 368 HD21 0.04 0.02 0.01 -0.04 7.03 7.06 1xr6A1 ASN 368 HD22 0.02 -0.02 0.01 -0.04 7.74 7.72 1xr6A1 ASN 369 H -0.00 0.06 -0.15 -0.55 8.53 7.89 1xr6A1 ASN 369 HA 0.04 0.22 0.78 -0.75 4.76 5.05 1xr6A1 ASN 369 HB2 0.00 0.02 0.10 -0.04 2.88 2.96 1xr6A1 ASN 369 HB3 0.01 -0.00 -0.17 -0.04 2.79 2.58 1xr6A1 ASN 369 HD21 -0.03 0.30 0.16 -0.04 7.03 7.42 1xr6A1 ASN 369 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.67 1xr6A1 VAL 370 H -0.02 0.13 0.11 -0.55 8.24 7.92 1xr6A1 VAL 370 HA -0.01 0.05 0.59 -0.75 4.13 4.01 1xr6A1 VAL 370 HB -0.23 0.05 0.03 -0.04 2.12 1.93 1xr6A1 VAL 370 HG13 -0.34 -0.02 -0.12 -0.04 0.97 0.46 1xr6A1 VAL 370 HG23 -0.14 0.01 -0.13 -0.04 0.95 0.66 1xr6A1 THR 371 H 0.10 0.15 0.13 -0.55 8.28 8.12 1xr6A1 THR 371 HA 0.32 0.40 0.63 -0.75 4.39 4.99 1xr6A1 THR 371 HB 0.10 -0.06 -0.03 -0.04 4.32 4.28 1xr6A1 THR 371 HG23 0.09 -0.05 -0.38 -0.04 1.22 0.84 1xr6A1 PHE 372 H 0.45 0.61 0.10 -0.55 8.34 8.94 1xr6A1 PHE 372 HA 0.17 0.02 0.58 -0.75 4.62 4.64 1xr6A1 PHE 372 HB2 0.20 0.09 -0.29 -0.04 3.15 3.11 1xr6A1 PHE 372 HB3 0.25 0.10 -0.05 -0.04 3.06 3.32 1xr6A1 PHE 372 HD2 -0.03 0.02 -0.13 -0.04 7.28 7.09 1xr6A1 PHE 372 HE2 0.22 -0.01 -0.33 -0.04 7.38 7.22 1xr6A1 PHE 372 HZ 0.21 -0.06 -0.47 -0.04 7.32 6.95 1xr6A1 LEU 373 H -0.13 0.14 0.08 -0.55 8.37 7.91 1xr6A1 LEU 373 HA -0.19 0.00 0.32 -0.75 4.35 3.73 1xr6A1 LEU 373 HB2 -0.06 0.19 0.19 -0.04 1.64 1.92 1xr6A1 LEU 373 HB3 -0.21 -0.00 0.16 -0.04 1.64 1.55 1xr6A1 LEU 373 HG -0.88 -0.01 -0.42 -0.04 1.64 0.30 1xr6A1 LEU 373 HD13 0.01 0.02 -0.07 -0.04 0.93 0.84 1xr6A1 LEU 373 HD23 -0.58 -0.02 -0.01 -0.04 0.89 0.23 1xr6A1 LYS 374 H 0.01 0.00 -0.28 -0.55 8.42 7.61 1xr6A1 LYS 374 HA -0.06 -0.04 0.17 -0.75 4.32 3.63 1xr6A1 LYS 374 HB2 -0.15 0.28 0.09 -0.04 1.87 2.04 1xr6A1 LYS 374 HB3 -0.34 -0.03 0.17 -0.04 1.79 1.55 1xr6A1 LYS 374 HG2 -0.13 -0.02 -0.02 -0.04 1.46 1.25 1xr6A1 LYS 374 HG3 -0.08 -0.11 -0.14 -0.04 1.46 1.10 1xr6A1 LYS 374 HD2 -0.06 -0.04 -0.09 -0.04 1.69 1.45 1xr6A1 LYS 374 HD3 -0.05 0.11 -0.21 -0.04 1.68 1.48 1xr6A1 LYS 374 HE2 -0.12 0.03 -0.03 -0.04 2.99 2.84 1xr6A1 LYS 374 HE3 -0.06 -0.04 -0.03 -0.04 2.99 2.82 1xr6A1 ARG 375 H 0.13 0.28 -0.55 -0.55 8.46 7.78 1xr6A1 ARG 375 HA -0.10 0.37 0.84 -0.75 4.34 4.70 1xr6A1 ARG 375 HB2 0.02 0.03 0.05 -0.04 1.90 1.96 1xr6A1 ARG 375 HB3 -0.35 -0.05 -0.18 -0.04 1.80 1.19 1xr6A1 ARG 375 HG2 -0.09 -0.05 -0.34 -0.04 1.67 1.15 1xr6A1 ARG 375 HG3 -0.23 0.07 -0.04 -0.04 1.67 1.43 1xr6A1 ARG 375 HD2 -0.90 -0.04 -0.11 -0.04 3.22 2.13 1xr6A1 ARG 375 HD3 -0.30 0.01 -0.31 -0.04 3.22 2.57 1xr6A1 GLY 376 H -0.00 0.42 0.25 -0.55 8.43 8.55 1xr6A1 GLY 376 HA2 0.33 0.31 0.66 -0.51 4.01 4.80 1xr6A1 GLY 376 HA3 0.14 -0.01 0.32 -0.51 4.01 3.95 1xr6A1 PHE 377 H 0.43 0.27 0.17 -0.55 8.34 8.66 1xr6A1 PHE 377 HA 0.38 0.28 0.89 -0.75 4.62 5.41 1xr6A1 PHE 377 HB2 0.21 0.19 0.20 -0.04 3.15 3.71 1xr6A1 PHE 377 HB3 0.13 -0.05 -0.03 -0.04 3.06 3.07 1xr6A1 PHE 377 HD2 0.04 0.06 -0.09 -0.04 7.28 7.25 1xr6A1 PHE 377 HE2 -0.38 -0.03 -0.17 -0.04 7.38 6.76 1xr6A1 PHE 377 HZ -0.63 -0.07 -0.16 -0.04 7.32 6.42 1xr6A1 LYS 378 H 0.24 0.48 0.11 -0.55 8.42 8.70 1xr6A1 LYS 378 HA 0.15 0.07 0.80 -0.75 4.32 4.59 1xr6A1 LYS 378 HB2 0.10 0.00 -0.23 -0.04 1.87 1.70 1xr6A1 LYS 378 HB3 0.11 0.02 -0.00 -0.04 1.79 1.88 1xr6A1 LYS 378 HG2 0.14 0.15 -0.19 -0.04 1.46 1.52 1xr6A1 LYS 378 HG3 0.09 -0.05 0.04 -0.04 1.46 1.50 1xr6A1 LYS 378 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.61 1xr6A1 LYS 378 HD3 0.01 0.10 -0.06 -0.04 1.68 1.69 1xr6A1 LYS 378 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.99 1xr6A1 LYS 378 HE3 0.04 -0.05 0.02 -0.04 2.99 2.95 1xr6A1 GLN 379 H 0.11 0.09 0.09 -0.55 8.47 8.22 1xr6A1 GLN 379 HA 0.08 0.12 0.44 -0.75 4.36 4.24 1xr6A1 GLN 379 HB2 0.03 0.11 -0.02 -0.04 2.15 2.23 1xr6A1 GLN 379 HB3 0.04 0.15 0.05 -0.04 2.02 2.22 1xr6A1 GLN 379 HG2 0.07 -0.04 0.06 -0.04 2.40 2.44 1xr6A1 GLN 379 HG3 0.06 -0.06 0.02 -0.04 2.39 2.37 1xr6A1 GLN 379 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 1xr6A1 GLN 379 HE22 0.04 -0.04 -0.01 -0.04 7.69 7.64 1xr6A1 ASP 380 H -0.00 0.67 0.31 -0.55 8.40 8.83 1xr6A1 ASP 380 HA 0.15 0.03 0.64 -0.75 4.63 4.69 1xr6A1 ASP 380 HB2 0.09 0.17 0.20 -0.04 2.71 3.14 1xr6A1 ASP 380 HB3 -0.07 0.19 0.11 -0.04 2.70 2.89 1xr6A1 GLU 381 H 0.11 0.12 0.13 -0.55 8.60 8.41 1xr6A1 GLU 381 HA 0.04 0.16 0.30 -0.75 4.29 4.04 1xr6A1 GLU 381 HB2 0.06 -0.06 0.08 -0.04 2.09 2.13 1xr6A1 GLU 381 HB3 0.04 0.02 0.07 -0.04 1.99 2.08 1xr6A1 GLU 381 HG2 0.06 0.05 0.00 -0.04 2.34 2.41 1xr6A1 GLU 381 HG3 0.09 0.04 0.07 -0.04 2.34 2.50 1xr6A1 LYS 382 H -0.02 -0.05 -0.26 -0.55 8.42 7.55 1xr6A1 LYS 382 HA 0.01 0.19 0.72 -0.75 4.32 4.48 1xr6A1 LYS 382 HB2 -0.06 -0.03 0.03 -0.04 1.87 1.77 1xr6A1 LYS 382 HB3 -0.42 -0.06 0.09 -0.04 1.79 1.36 1xr6A1 LYS 382 HG2 0.01 0.02 -0.12 -0.04 1.46 1.34 1xr6A1 LYS 382 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 1xr6A1 LYS 382 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1xr6A1 LYS 382 HD3 -0.33 -0.00 -0.02 -0.04 1.68 1.29 1xr6A1 LYS 382 HE2 0.27 0.01 -0.03 -0.04 2.99 3.19 1xr6A1 LYS 382 HE3 0.10 -0.00 -0.01 -0.04 2.99 3.04 1xr6A1 HIS 383 H -0.23 0.04 -0.07 -0.55 8.41 7.61 1xr6A1 HIS 383 HA -0.19 0.18 0.84 -0.75 4.63 4.71 1xr6A1 HIS 383 HB2 -0.64 0.00 0.24 -0.04 3.26 2.82 1xr6A1 HIS 383 HB3 -1.16 0.02 0.10 -0.04 3.20 2.12 1xr6A1 HIS 383 HD2 -0.04 0.16 -0.39 -0.04 6.97 6.66 1xr6A1 HIS 383 HE1 -0.20 0.02 -0.01 -0.04 7.75 7.52 1xr6A1 THR 384 H 0.01 0.24 -0.04 -0.55 8.28 7.94 1xr6A1 THR 384 HA -0.05 0.26 0.24 -0.75 4.39 4.09 1xr6A1 THR 384 HB 0.03 -0.01 0.08 -0.04 4.32 4.37 1xr6A1 THR 384 HG23 0.03 0.04 -0.09 -0.04 1.22 1.16 1xr6A1 PHE 385 H -0.28 -0.00 -0.42 -0.55 8.34 7.08 1xr6A1 PHE 385 HA -0.06 0.19 0.72 -0.75 4.62 4.71 1xr6A1 PHE 385 HB2 -0.10 0.06 0.09 -0.04 3.15 3.16 1xr6A1 PHE 385 HB3 -0.08 -0.01 0.03 -0.04 3.06 2.96 1xr6A1 PHE 385 HD2 -0.14 0.00 -0.10 -0.04 7.28 7.00 1xr6A1 PHE 385 HE2 -0.24 0.01 -0.01 -0.04 7.38 7.10 1xr6A1 PHE 385 HZ -0.37 -0.00 -0.01 -0.04 7.32 6.90 1xr6A1 LEU 386 H -0.54 0.41 -0.10 -0.55 8.37 7.59 1xr6A1 LEU 386 HA -0.36 0.14 0.81 -0.75 4.35 4.18 1xr6A1 LEU 386 HB2 -0.45 0.03 0.27 -0.04 1.64 1.46 1xr6A1 LEU 386 HB3 -0.81 0.04 0.02 -0.04 1.64 0.85 1xr6A1 LEU 386 HG -1.27 -0.10 -0.01 -0.04 1.64 0.22 1xr6A1 LEU 386 HD13 -0.86 -0.02 0.05 -0.04 0.93 0.06 1xr6A1 LEU 386 HD23 -1.67 0.04 -0.01 -0.04 0.89 -0.79 1xr6A1 ILE 387 H 0.16 0.19 0.05 -0.55 8.25 8.11 1xr6A1 ILE 387 HA 0.14 0.10 0.73 -0.75 4.18 4.40 1xr6A1 ILE 387 HB 0.24 0.01 -0.25 -0.04 1.89 1.84 1xr6A1 ILE 387 HG12 0.07 -0.00 -0.16 -0.04 1.49 1.36 1xr6A1 ILE 387 HG13 0.09 -0.05 -0.30 -0.04 1.21 0.91 1xr6A1 ILE 387 HG23 0.42 -0.03 -0.32 -0.04 0.93 0.96 1xr6A1 ILE 387 HD13 0.02 -0.01 -0.34 -0.04 0.88 0.50 1xr6A1 HIS 388 H 0.09 0.61 0.24 -0.55 8.41 8.81 1xr6A1 HIS 388 HA -0.25 0.10 0.56 -0.75 4.63 4.28 1xr6A1 HIS 388 HB2 -0.11 0.08 0.12 -0.04 3.26 3.31 1xr6A1 HIS 388 HB3 -0.37 0.02 -0.17 -0.04 3.20 2.63 1xr6A1 HIS 388 HD2 -0.04 0.06 -0.14 -0.04 6.97 6.81 1xr6A1 HIS 388 HE1 -0.50 -0.07 -0.03 -0.04 7.75 7.10 1xr6A1 PRO 389 HA -0.71 0.30 0.72 -0.51 4.44 4.25 1xr6A1 PRO 389 HB2 -0.93 -0.03 -0.08 -0.04 2.28 1.21 1xr6A1 PRO 389 HB3 -1.99 0.04 0.03 -0.04 2.02 0.05 1xr6A1 PRO 389 HG2 -1.07 -0.01 0.07 -0.04 2.03 0.98 1xr6A1 PRO 389 HG3 -0.62 -0.02 -0.27 -0.04 2.03 1.08 1xr6A1 PRO 389 HD2 -1.02 0.01 0.25 -0.04 3.68 2.88 1xr6A1 PRO 389 HD3 -0.16 0.33 0.21 -0.04 3.65 3.99 1xr6A1 THR 390 H -0.17 0.59 -0.07 -0.55 8.28 8.08 1xr6A1 THR 390 HA -0.18 0.07 0.40 -0.75 4.39 3.93 1xr6A1 THR 390 HB -0.02 -0.17 0.00 -0.04 4.32 4.10 1xr6A1 THR 390 HG23 -0.05 -0.01 -0.19 -0.04 1.22 0.93 1xr6A1 PHE 391 H -0.05 0.24 0.13 -0.55 8.34 8.11 1xr6A1 PHE 391 HA -0.17 0.24 0.73 -0.75 4.62 4.67 1xr6A1 PHE 391 HB2 -0.22 0.06 -0.01 -0.04 3.15 2.95 1xr6A1 PHE 391 HB3 -0.19 -0.02 -0.05 -0.04 3.06 2.75 1xr6A1 PHE 391 HD2 -0.19 0.01 -0.19 -0.04 7.28 6.87 1xr6A1 PHE 391 HE2 -0.13 -0.06 -0.09 -0.04 7.38 7.07 1xr6A1 PHE 391 HZ -0.09 -0.05 -0.06 -0.04 7.32 7.08 1xr6A1 PRO 392 HA -0.19 0.02 0.48 -0.51 4.44 4.24 1xr6A1 PRO 392 HB2 -0.25 -0.17 0.04 -0.04 2.28 1.85 1xr6A1 PRO 392 HB3 -0.24 0.11 0.11 -0.04 2.02 1.96 1xr6A1 PRO 392 HG2 -0.79 -0.09 0.14 -0.04 2.03 1.25 1xr6A1 PRO 392 HG3 -0.50 0.08 0.13 -0.04 2.03 1.70 1xr6A1 PRO 392 HD2 -2.30 0.07 0.21 -0.04 3.68 1.61 1xr6A1 PRO 392 HD3 -0.59 0.54 0.32 -0.04 3.65 3.88 1xr6A1 VAL 393 H -0.15 0.20 0.22 -0.55 8.24 7.96 1xr6A1 VAL 393 HA -0.36 0.11 0.33 -0.75 4.13 3.45 1xr6A1 VAL 393 HB -0.13 -0.01 0.20 -0.04 2.12 2.14 1xr6A1 VAL 393 HG13 -0.21 -0.00 -0.10 -0.04 0.97 0.62 1xr6A1 VAL 393 HG23 -0.14 0.04 0.05 -0.04 0.95 0.86 1xr6A1 GLU 394 H -0.16 0.09 -0.13 -0.55 8.60 7.85 1xr6A1 GLU 394 HA -0.06 0.11 0.37 -0.75 4.29 3.96 1xr6A1 GLU 394 HB2 -0.01 0.03 0.07 -0.04 2.09 2.13 1xr6A1 GLU 394 HB3 -0.06 -0.01 0.02 -0.04 1.99 1.89 1xr6A1 GLU 394 HG2 0.02 -0.02 -0.17 -0.04 2.34 2.13 1xr6A1 GLU 394 HG3 0.07 0.04 0.01 -0.04 2.34 2.42 1xr6A1 GLU 395 H -0.13 0.22 -0.30 -0.55 8.60 7.84 1xr6A1 GLU 395 HA 0.01 0.02 0.42 -0.75 4.29 3.99 1xr6A1 GLU 395 HB2 0.01 0.20 0.06 -0.04 2.09 2.32 1xr6A1 GLU 395 HB3 0.13 -0.00 -0.02 -0.04 1.99 2.06 1xr6A1 GLU 395 HG2 -0.19 -0.03 0.02 -0.04 2.34 2.10 1xr6A1 GLU 395 HG3 -0.14 0.03 0.01 -0.04 2.34 2.20 1xr6A1 ILE 396 H -0.10 0.34 -0.21 -0.55 8.25 7.74 1xr6A1 ILE 396 HA -0.03 0.03 0.48 -0.75 4.18 3.91 1xr6A1 ILE 396 HB -0.45 0.15 0.14 -0.04 1.89 1.69 1xr6A1 ILE 396 HG12 -0.25 -0.00 0.02 -0.04 1.49 1.21 1xr6A1 ILE 396 HG13 0.02 -0.04 -0.07 -0.04 1.21 1.08 1xr6A1 ILE 396 HG23 -0.51 -0.01 -0.14 -0.04 0.93 0.23 1xr6A1 ILE 396 HD13 -0.18 -0.00 -0.18 -0.04 0.88 0.48 1xr6A1 TYR 397 H -0.36 0.40 -0.08 -0.55 8.29 7.71 1xr6A1 TYR 397 HA -0.31 0.02 0.33 -0.75 4.56 3.85 1xr6A1 TYR 397 HB2 0.04 0.05 0.11 -0.04 3.06 3.22 1xr6A1 TYR 397 HB3 0.11 0.09 0.03 -0.04 2.98 3.16 1xr6A1 TYR 397 HD2 -0.07 -0.03 -0.05 -0.04 7.15 6.97 1xr6A1 TYR 397 HE2 0.10 -0.04 -0.05 -0.04 6.85 6.82 1xr6A1 GLU 398 H 0.10 0.39 -0.21 -0.55 8.60 8.34 1xr6A1 GLU 398 HA 0.18 0.03 0.42 -0.75 4.29 4.18 1xr6A1 GLU 398 HB2 0.09 0.19 0.17 -0.04 2.09 2.50 1xr6A1 GLU 398 HB3 0.09 0.11 0.07 -0.04 1.99 2.22 1xr6A1 GLU 398 HG2 0.06 -0.04 -0.04 -0.04 2.34 2.27 1xr6A1 GLU 398 HG3 0.12 0.02 -0.06 -0.04 2.34 2.37 1xr6A1 SER 399 H 0.11 0.44 -0.28 -0.55 8.46 8.18 1xr6A1 SER 399 HA 0.21 -0.03 0.27 -0.75 4.49 4.20 1xr6A1 SER 399 HB2 0.11 -0.03 0.08 -0.04 3.95 4.06 1xr6A1 SER 399 HB3 0.13 0.12 0.18 -0.04 3.93 4.32 1xr6A1 ILE 400 H 0.07 0.48 -0.14 -0.55 8.25 8.11 1xr6A1 ILE 400 HA -0.18 0.03 0.38 -0.75 4.18 3.65 1xr6A1 ILE 400 HB -0.13 0.05 0.07 -0.04 1.89 1.83 1xr6A1 ILE 400 HG12 -0.07 -0.08 0.01 -0.04 1.49 1.32 1xr6A1 ILE 400 HG13 -0.32 -0.05 0.04 -0.04 1.21 0.84 1xr6A1 ILE 400 HG23 -0.41 0.05 -0.14 -0.04 0.93 0.39 1xr6A1 ILE 400 HD13 -0.63 0.00 -0.04 -0.04 0.88 0.17 1xr6A1 ARG 401 H 0.22 0.35 -0.59 -0.55 8.46 7.89 1xr6A1 ARG 401 HA 0.13 -0.06 0.26 -0.75 4.34 3.91 1xr6A1 ARG 401 HB2 0.24 0.15 -0.00 -0.04 1.90 2.24 1xr6A1 ARG 401 HB3 -0.22 -0.10 0.08 -0.04 1.80 1.52 1xr6A1 ARG 401 HG2 0.05 0.05 -0.07 -0.04 1.67 1.66 1xr6A1 ARG 401 HG3 0.13 0.13 -0.10 -0.04 1.67 1.79 1xr6A1 ARG 401 HD2 0.10 0.03 -0.59 -0.04 3.22 2.72 1xr6A1 ARG 401 HD3 0.10 -0.14 -0.19 -0.04 3.22 2.95 1xr6A1 TRP 402 H 0.42 0.45 -0.36 -0.55 7.97 7.93 1xr6A1 TRP 402 HA 0.16 0.17 0.88 -0.75 4.62 5.07 1xr6A1 TRP 402 HB2 0.13 0.05 -0.08 -0.04 3.23 3.29 1xr6A1 TRP 402 HB3 0.11 -0.12 -0.10 -0.04 3.23 3.08 1xr6A1 TRP 402 HD1 0.13 0.19 -0.19 -0.04 7.22 7.31 1xr6A1 TRP 402 HE1 0.13 0.08 -0.11 -0.04 10.20 10.26 1xr6A1 TRP 402 HE3 0.07 -0.09 -0.50 -0.04 7.59 7.02 1xr6A1 TRP 402 HZ2 0.24 0.08 -0.01 -0.04 7.44 7.72 1xr6A1 TRP 402 HZ3 0.03 0.08 -0.16 -0.04 7.13 7.03 1xr6A1 TRP 402 HH2 0.08 -0.01 -0.02 -0.04 7.19 7.19 1xr6A1 THR 403 H 0.36 0.43 0.22 -0.55 8.28 8.74 1xr6A1 THR 403 HA 0.24 0.07 0.61 -0.75 4.39 4.56 1xr6A1 THR 403 HB 0.21 0.16 -0.30 -0.04 4.32 4.36 1xr6A1 THR 403 HG23 0.08 0.04 -0.20 -0.04 1.22 1.11 1xr6A1 LYS 404 H 0.10 0.13 0.10 -0.55 8.42 8.20 1xr6A1 LYS 404 HA 0.09 0.47 0.75 -0.75 4.32 4.87 1xr6A1 LYS 404 HB2 0.04 -0.03 0.05 -0.04 1.87 1.90 1xr6A1 LYS 404 HB3 0.04 0.02 0.02 -0.04 1.79 1.83 1xr6A1 LYS 404 HG2 0.05 -0.05 -0.29 -0.04 1.46 1.13 1xr6A1 LYS 404 HG3 0.05 -0.04 -0.15 -0.04 1.46 1.29 1xr6A1 LYS 404 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1xr6A1 LYS 404 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1xr6A1 LYS 404 HE2 0.01 -0.13 -0.05 -0.04 2.99 2.77 1xr6A1 LYS 404 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.86 1xr6A1 LYS 405 H 0.08 0.02 -0.15 -0.55 8.42 7.81 1xr6A1 LYS 405 HA 0.04 0.24 0.74 -0.75 4.32 4.58 1xr6A1 LYS 405 HB2 0.03 0.05 -0.26 -0.04 1.87 1.65 1xr6A1 LYS 405 HB3 0.04 -0.07 0.14 -0.04 1.79 1.87 1xr6A1 LYS 405 HG2 0.03 -0.11 -0.02 -0.04 1.46 1.31 1xr6A1 LYS 405 HG3 0.03 0.09 0.06 -0.04 1.46 1.59 1xr6A1 LYS 405 HD2 0.02 0.07 -0.01 -0.04 1.69 1.73 1xr6A1 LYS 405 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1xr6A1 LYS 405 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1xr6A1 LYS 405 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 1xr6A1 PRO 406 HA 0.05 0.05 0.33 -0.51 4.44 4.37 1xr6A1 PRO 406 HB2 0.00 0.04 -0.02 -0.04 2.28 2.27 1xr6A1 PRO 406 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1xr6A1 PRO 406 HG2 0.01 0.09 0.01 -0.04 2.03 2.10 1xr6A1 PRO 406 HG3 0.02 0.12 -0.03 -0.04 2.03 2.09 1xr6A1 PRO 406 HD2 0.03 0.12 0.12 -0.04 3.68 3.91 1xr6A1 PRO 406 HD3 0.04 0.27 -0.15 -0.04 3.65 3.77 1xr6A1 SER 407 H 0.03 0.13 -0.36 -0.55 8.46 7.71 1xr6A1 SER 407 HA 0.02 0.13 0.56 -0.75 4.49 4.45 1xr6A1 SER 407 HB2 0.02 0.03 0.11 -0.04 3.95 4.07 1xr6A1 SER 407 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 1xr6A1 GLN 408 H 0.06 0.54 -0.29 -0.55 8.47 8.23 1xr6A1 GLN 408 HA 0.06 0.16 0.88 -0.75 4.36 4.71 1xr6A1 GLN 408 HB2 0.06 0.13 0.14 -0.04 2.15 2.45 1xr6A1 GLN 408 HB3 0.06 -0.08 0.22 -0.04 2.02 2.18 1xr6A1 GLN 408 HG2 0.04 0.06 -0.06 -0.04 2.40 2.39 1xr6A1 GLN 408 HG3 0.04 -0.06 -0.19 -0.04 2.39 2.13 1xr6A1 GLN 408 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 1xr6A1 GLN 408 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 1xr6A1 MET 409 H 0.07 0.37 -0.22 -0.55 8.47 8.14 1xr6A1 MET 409 HA 0.16 0.08 0.53 -0.75 4.52 4.54 1xr6A1 MET 409 HB2 0.06 0.13 0.14 -0.04 2.15 2.44 1xr6A1 MET 409 HB3 0.14 0.05 -0.06 -0.04 2.03 2.11 1xr6A1 MET 409 HG2 0.08 -0.02 0.07 -0.04 2.63 2.72 1xr6A1 MET 409 HG3 0.00 -0.02 0.05 -0.04 2.56 2.55 1xr6A1 MET 409 HE3 0.18 0.03 -0.02 -0.04 2.10 2.24 1xr6A1 GLN 410 H 0.08 0.15 -0.18 -0.55 8.47 7.97 1xr6A1 GLN 410 HA 0.08 0.14 0.44 -0.75 4.36 4.27 1xr6A1 GLN 410 HB2 0.07 0.05 0.10 -0.04 2.15 2.33 1xr6A1 GLN 410 HB3 0.07 -0.03 0.08 -0.04 2.02 2.10 1xr6A1 GLN 410 HG2 0.08 0.02 0.00 -0.04 2.40 2.47 1xr6A1 GLN 410 HG3 0.10 0.00 -0.19 -0.04 2.39 2.25 1xr6A1 GLN 410 HE21 0.09 0.47 0.17 -0.04 6.97 7.66 1xr6A1 GLN 410 HE22 0.10 -0.11 0.13 -0.04 7.69 7.76 1xr6A1 GLU 411 H 0.09 0.10 -0.21 -0.55 8.60 8.04 1xr6A1 GLU 411 HA 0.09 0.09 0.50 -0.75 4.29 4.22 1xr6A1 GLU 411 HB2 0.08 0.08 0.14 -0.04 2.09 2.34 1xr6A1 GLU 411 HB3 0.06 0.02 0.02 -0.04 1.99 2.05 1xr6A1 GLU 411 HG2 0.05 0.03 0.03 -0.04 2.34 2.41 1xr6A1 GLU 411 HG3 0.06 -0.00 -0.00 -0.04 2.34 2.36 1xr6A1 HIS 412 H 0.19 0.43 -0.08 -0.55 8.41 8.42 1xr6A1 HIS 412 HA 0.04 0.01 0.47 -0.75 4.63 4.40 1xr6A1 HIS 412 HB2 0.07 0.01 0.16 -0.04 3.26 3.46 1xr6A1 HIS 412 HB3 0.09 0.08 0.21 -0.04 3.20 3.54 1xr6A1 HIS 412 HD2 0.04 -0.10 -0.01 -0.04 6.97 6.85 1xr6A1 HIS 412 HE1 0.14 0.46 0.02 -0.04 7.75 8.33 1xr6A1 VAL 413 H 0.11 0.63 -0.13 -0.55 8.24 8.30 1xr6A1 VAL 413 HA -0.00 0.00 0.37 -0.75 4.13 3.74 1xr6A1 VAL 413 HB 0.02 0.10 0.16 -0.04 2.12 2.36 1xr6A1 VAL 413 HG13 -0.11 0.00 -0.12 -0.04 0.97 0.70 1xr6A1 VAL 413 HG23 -0.11 0.01 0.03 -0.04 0.95 0.83 1xr6A1 LEU 414 H 0.08 0.42 -0.23 -0.55 8.37 8.10 1xr6A1 LEU 414 HA -0.00 0.03 0.51 -0.75 4.35 4.14 1xr6A1 LEU 414 HB2 0.10 0.08 0.22 -0.04 1.64 2.01 1xr6A1 LEU 414 HB3 0.13 -0.05 0.01 -0.04 1.64 1.69 1xr6A1 LEU 414 HG 0.09 0.15 0.10 -0.04 1.64 1.94 1xr6A1 LEU 414 HD13 0.14 -0.03 -0.02 -0.04 0.93 0.97 1xr6A1 LEU 414 HD23 0.05 -0.02 0.03 -0.04 0.89 0.91 1xr6A1 SER 415 H 0.12 0.54 -0.13 -0.55 8.46 8.43 1xr6A1 SER 415 HA 0.13 0.01 0.46 -0.75 4.49 4.33 1xr6A1 SER 415 HB2 0.10 0.24 0.21 -0.04 3.95 4.47 1xr6A1 SER 415 HB3 0.00 -0.06 0.00 -0.04 3.93 3.83 1xr6A1 LEU 416 H 0.11 0.43 -0.20 -0.55 8.37 8.17 1xr6A1 LEU 416 HA -0.09 0.01 0.38 -0.75 4.35 3.90 1xr6A1 LEU 416 HB2 0.20 0.13 0.09 -0.04 1.64 2.02 1xr6A1 LEU 416 HB3 -0.00 -0.07 0.04 -0.04 1.64 1.57 1xr6A1 LEU 416 HG 0.21 0.31 0.06 -0.04 1.64 2.18 1xr6A1 LEU 416 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.88 1xr6A1 LEU 416 HD23 0.04 -0.04 -0.05 -0.04 0.89 0.81 1xr6A1 CYS 417 H 0.10 0.47 -0.23 -0.55 8.50 8.28 1xr6A1 CYS 417 HA 0.35 -0.01 0.51 -0.75 4.58 4.66 1xr6A1 CYS 417 HB2 -0.06 0.15 0.22 -0.04 2.97 3.24 1xr6A1 CYS 417 HB3 0.09 -0.05 0.01 -0.04 2.97 2.97 1xr6A1 HIS 418 H 0.04 0.51 -0.10 -0.55 8.41 8.32 1xr6A1 HIS 418 HA 0.23 0.01 0.41 -0.75 4.63 4.52 1xr6A1 HIS 418 HB2 0.02 0.14 0.15 -0.04 3.26 3.54 1xr6A1 HIS 418 HB3 0.08 -0.03 0.01 -0.04 3.20 3.22 1xr6A1 HIS 418 HD2 0.03 0.03 -0.09 -0.04 6.97 6.89 1xr6A1 HIS 418 HE1 -0.04 -0.03 -0.03 -0.04 7.75 7.61 1xr6A1 LEU 419 H 0.00 0.31 -0.31 -0.55 8.37 7.82 1xr6A1 LEU 419 HA -0.13 0.08 0.55 -0.75 4.35 4.10 1xr6A1 LEU 419 HB2 -0.26 0.10 0.15 -0.04 1.64 1.59 1xr6A1 LEU 419 HB3 -0.39 -0.05 -0.08 -0.04 1.64 1.09 1xr6A1 LEU 419 HG -1.31 -0.05 -0.02 -0.04 1.64 0.22 1xr6A1 LEU 419 HD13 -0.29 0.01 -0.04 -0.04 0.93 0.58 1xr6A1 LEU 419 HD23 -0.65 0.01 -0.07 -0.04 0.89 0.14 1xr6A1 MET 420 H -0.04 0.39 -0.14 -0.55 8.47 8.14 1xr6A1 MET 420 HA -0.15 0.03 0.21 -0.75 4.52 3.85 1xr6A1 MET 420 HB2 -0.41 0.04 0.09 -0.04 2.15 1.83 1xr6A1 MET 420 HB3 0.06 0.06 0.19 -0.04 2.03 2.29 1xr6A1 MET 420 HG2 -0.31 -0.00 -0.05 -0.04 2.63 2.23 1xr6A1 MET 420 HG3 0.16 -0.06 -0.33 -0.04 2.56 2.30 1xr6A1 MET 420 HE3 -0.65 0.01 -0.01 -0.04 2.10 1.41 1xr6A1 TRP 421 H 0.10 0.56 0.00 -0.55 7.97 8.08 1xr6A1 TRP 421 HA -0.15 -0.01 0.28 -0.75 4.62 3.98 1xr6A1 TRP 421 HB2 -0.83 -0.12 0.07 -0.04 3.23 2.31 1xr6A1 TRP 421 HB3 -1.08 0.08 0.12 -0.04 3.23 2.31 1xr6A1 TRP 421 HD1 -0.41 0.23 0.12 -0.04 7.22 7.12 1xr6A1 TRP 421 HE1 -0.47 0.04 0.04 -0.04 10.20 9.78 1xr6A1 TRP 421 HE3 -0.96 -0.11 -0.17 -0.04 7.59 6.31 1xr6A1 TRP 421 HZ2 -0.62 0.03 -0.05 -0.04 7.44 6.76 1xr6A1 TRP 421 HZ3 -0.38 -0.08 -0.08 -0.04 7.13 6.55 1xr6A1 TRP 421 HH2 -0.44 0.00 -0.04 -0.04 7.19 6.67 1xr6A1 HIS 422 H -1.03 0.28 -0.54 -0.55 8.41 6.57 1xr6A1 HIS 422 HA -1.74 0.00 0.40 -0.75 4.63 2.54 1xr6A1 HIS 422 HB2 -0.69 0.16 0.12 -0.04 3.26 2.81 1xr6A1 HIS 422 HB3 -0.69 -0.02 -0.16 -0.04 3.20 2.28 1xr6A1 HIS 422 HD2 -0.60 0.13 0.13 -0.04 6.97 6.59 1xr6A1 HIS 422 HE1 -1.19 -0.02 0.02 -0.04 7.75 6.52 1xr6A1 ASN 423 H -0.26 0.39 -0.13 -0.55 8.53 7.99 1xr6A1 ASN 423 HA -0.15 0.04 0.43 -0.75 4.76 4.33 1xr6A1 ASN 423 HB2 -0.08 0.13 0.08 -0.04 2.88 2.97 1xr6A1 ASN 423 HB3 -0.06 -0.11 0.06 -0.04 2.79 2.63 1xr6A1 ASN 423 HD21 -0.08 0.30 0.06 -0.04 7.03 7.27 1xr6A1 ASN 423 HD22 -0.12 -0.07 0.06 -0.04 7.74 7.57 1xr6A1 GLY 424 H -0.09 0.37 -0.45 -0.55 8.43 7.71 1xr6A1 GLY 424 HA2 -0.02 0.05 0.28 -0.51 4.01 3.82 1xr6A1 GLY 424 HA3 -0.02 0.10 0.77 -0.51 4.01 4.36 1xr6A1 ARG 425 H -0.10 0.19 0.16 -0.55 8.46 8.16 1xr6A1 ARG 425 HA -0.45 0.11 0.44 -0.75 4.34 3.68 1xr6A1 ARG 425 HB2 -0.61 0.06 0.16 -0.04 1.90 1.47 1xr6A1 ARG 425 HB3 -0.21 -0.04 0.18 -0.04 1.80 1.69 1xr6A1 ARG 425 HG2 -0.20 0.02 -0.18 -0.04 1.67 1.27 1xr6A1 ARG 425 HG3 -0.55 -0.04 0.04 -0.04 1.67 1.08 1xr6A1 ARG 425 HD2 -0.28 0.02 0.03 -0.04 3.22 2.96 1xr6A1 ARG 425 HD3 -0.15 0.03 -0.00 -0.04 3.22 3.06 1xr6A1 LYS 426 H -0.05 0.15 0.01 -0.55 8.42 7.97 1xr6A1 LYS 426 HA -0.01 0.09 0.38 -0.75 4.32 4.03 1xr6A1 LYS 426 HB2 -0.02 0.03 0.10 -0.04 1.87 1.94 1xr6A1 LYS 426 HB3 -0.00 -0.00 0.09 -0.04 1.79 1.83 1xr6A1 LYS 426 HG2 0.00 0.04 -0.04 -0.04 1.46 1.43 1xr6A1 LYS 426 HG3 0.02 0.02 -0.27 -0.04 1.46 1.19 1xr6A1 LYS 426 HD2 0.00 -0.03 0.03 -0.04 1.69 1.66 1xr6A1 LYS 426 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 1xr6A1 LYS 426 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1xr6A1 LYS 426 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1xr6A1 VAL 427 H 0.04 0.10 -0.37 -0.55 8.24 7.46 1xr6A1 VAL 427 HA 0.08 0.07 0.32 -0.75 4.13 3.85 1xr6A1 VAL 427 HB 0.06 0.16 -0.12 -0.04 2.12 2.17 1xr6A1 VAL 427 HG13 0.07 0.00 -0.05 -0.04 0.97 0.95 1xr6A1 VAL 427 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.86 1xr6A1 TYR 428 H 0.22 0.42 -0.24 -0.55 8.29 8.13 1xr6A1 TYR 428 HA 0.16 0.05 0.48 -0.75 4.56 4.50 1xr6A1 TYR 428 HB2 0.21 0.12 0.08 -0.04 3.06 3.42 1xr6A1 TYR 428 HB3 0.19 0.06 0.18 -0.04 2.98 3.36 1xr6A1 TYR 428 HD2 0.17 -0.05 -0.07 -0.04 7.15 7.15 1xr6A1 TYR 428 HE2 0.06 0.02 0.01 -0.04 6.85 6.90 1xr6A1 GLU 429 H 0.12 0.51 -0.07 -0.55 8.60 8.62 1xr6A1 GLU 429 HA -0.06 0.04 0.48 -0.75 4.29 4.00 1xr6A1 GLU 429 HB2 0.01 0.08 0.06 -0.04 2.09 2.21 1xr6A1 GLU 429 HB3 -0.01 -0.02 0.10 -0.04 1.99 2.02 1xr6A1 GLU 429 HG2 0.07 0.23 0.11 -0.04 2.34 2.71 1xr6A1 GLU 429 HG3 -0.00 -0.05 0.00 -0.04 2.34 2.26 1xr6A1 ASP 430 H 0.06 0.30 -0.43 -0.55 8.40 7.78 1xr6A1 ASP 430 HA 0.00 0.06 0.59 -0.75 4.63 4.53 1xr6A1 ASP 430 HB2 0.06 0.13 0.16 -0.04 2.71 3.03 1xr6A1 ASP 430 HB3 0.11 0.05 -0.01 -0.04 2.70 2.81 1xr6A1 PHE 431 H 0.20 0.43 -0.09 -0.55 8.34 8.33 1xr6A1 PHE 431 HA 0.15 0.04 0.45 -0.75 4.62 4.51 1xr6A1 PHE 431 HB2 0.09 0.06 0.14 -0.04 3.15 3.40 1xr6A1 PHE 431 HB3 -0.17 0.14 0.18 -0.04 3.06 3.17 1xr6A1 PHE 431 HD2 0.04 0.01 -0.03 -0.04 7.28 7.25 1xr6A1 PHE 431 HE2 -0.29 0.01 -0.15 -0.04 7.38 6.91 1xr6A1 PHE 431 HZ -0.22 -0.01 -0.08 -0.04 7.32 6.97 1xr6A1 SER 432 H -0.15 0.46 -0.17 -0.55 8.46 8.06 1xr6A1 SER 432 HA -0.37 0.05 0.31 -0.75 4.49 3.72 1xr6A1 SER 432 HB2 -0.18 0.02 0.10 -0.04 3.95 3.85 1xr6A1 SER 432 HB3 -0.20 0.00 -0.04 -0.04 3.93 3.64 1xr6A1 SER 433 H -0.10 0.40 -0.25 -0.55 8.46 7.96 1xr6A1 SER 433 HA -0.09 0.03 0.38 -0.75 4.49 4.06 1xr6A1 SER 433 HB2 -0.07 0.09 0.12 -0.04 3.95 4.06 1xr6A1 SER 433 HB3 -0.07 -0.04 -0.02 -0.04 3.93 3.76 1xr6A1 LYS 434 H -0.13 0.42 -0.31 -0.55 8.42 7.85 1xr6A1 LYS 434 HA -0.21 0.04 0.42 -0.75 4.32 3.81 1xr6A1 LYS 434 HB2 -0.23 0.08 0.12 -0.04 1.87 1.79 1xr6A1 LYS 434 HB3 -0.82 0.01 -0.04 -0.04 1.79 0.90 1xr6A1 LYS 434 HG2 -0.24 -0.05 0.02 -0.04 1.46 1.15 1xr6A1 LYS 434 HG3 -0.15 0.14 0.06 -0.04 1.46 1.47 1xr6A1 LYS 434 HD2 -0.65 -0.01 -0.01 -0.04 1.69 0.98 1xr6A1 LYS 434 HD3 -0.41 0.08 0.04 -0.04 1.68 1.36 1xr6A1 LYS 434 HE2 -0.19 -0.03 0.00 -0.04 2.99 2.73 1xr6A1 LYS 434 HE3 -0.13 -0.04 -0.01 -0.04 2.99 2.77 1xr6A1 ILE 435 H -0.24 0.49 -0.17 -0.55 8.25 7.77 1xr6A1 ILE 435 HA -0.25 -0.02 0.45 -0.75 4.18 3.60 1xr6A1 ILE 435 HB -0.36 0.17 0.14 -0.04 1.89 1.80 1xr6A1 ILE 435 HG12 -0.96 -0.08 0.00 -0.04 1.49 0.41 1xr6A1 ILE 435 HG13 -0.47 0.03 0.02 -0.04 1.21 0.75 1xr6A1 ILE 435 HG23 -0.28 -0.02 -0.12 -0.04 0.93 0.47 1xr6A1 ILE 435 HD13 -1.19 -0.02 -0.12 -0.04 0.88 -0.49 1xr6A1 ARG 436 H -0.13 0.41 -0.39 -0.55 8.46 7.81 1xr6A1 ARG 436 HA -0.01 -0.01 0.22 -0.75 4.34 3.79 1xr6A1 ARG 436 HB2 -0.07 0.04 0.06 -0.04 1.90 1.88 1xr6A1 ARG 436 HB3 -0.04 -0.08 0.10 -0.04 1.80 1.73 1xr6A1 ARG 436 HG2 -0.05 0.10 -0.18 -0.04 1.67 1.50 1xr6A1 ARG 436 HG3 -0.12 0.08 -0.05 -0.04 1.67 1.53 1xr6A1 ARG 436 HD2 -0.11 -0.06 -0.08 -0.04 3.22 2.93 1xr6A1 ARG 436 HD3 -0.08 -0.07 -0.13 -0.04 3.22 2.90 1xr6A1 SER 437 H -0.07 0.37 -0.67 -0.55 8.46 7.54 1xr6A1 SER 437 HA -0.05 0.06 0.64 -0.75 4.49 4.39 1xr6A1 SER 437 HB2 -0.08 -0.11 0.16 -0.04 3.95 3.88 1xr6A1 SER 437 HB3 -0.10 0.07 0.12 -0.04 3.93 3.97 1xr6A1 VAL 438 H 0.01 0.29 -0.37 -0.55 8.24 7.62 1xr6A1 VAL 438 HA -0.02 0.11 0.76 -0.75 4.13 4.22 1xr6A1 VAL 438 HB 0.04 0.12 -0.10 -0.04 2.12 2.15 1xr6A1 VAL 438 HG13 -0.04 -0.05 -0.07 -0.04 0.97 0.77 1xr6A1 VAL 438 HG23 -0.03 0.03 0.01 -0.04 0.95 0.92 1xr6A1 SER 439 H -0.03 0.19 0.14 -0.55 8.46 8.21 1xr6A1 SER 439 HA -0.01 0.10 0.31 -0.75 4.49 4.13 1xr6A1 SER 439 HB2 -0.04 -0.06 0.16 -0.04 3.95 3.96 1xr6A1 SER 439 HB3 -0.03 0.04 -0.02 -0.04 3.93 3.88 1xr6A1 ALA 440 H -0.07 0.10 -0.09 -0.55 8.40 7.80 1xr6A1 ALA 440 HA -0.03 0.06 0.36 -0.75 4.34 3.97 1xr6A1 ALA 440 HB3 -0.18 0.01 0.06 -0.04 1.41 1.26 1xr6A1 GLY 441 H 0.07 0.19 -0.32 -0.55 8.43 7.82 1xr6A1 GLY 441 HA2 0.28 -0.03 0.45 -0.51 4.01 4.20 1xr6A1 GLY 441 HA3 0.25 0.48 0.26 -0.51 4.01 4.48 1xr6A1 ARG 442 H 0.03 0.38 -0.04 -0.55 8.46 8.27 1xr6A1 ARG 442 HA -0.00 0.06 0.46 -0.75 4.34 4.10 1xr6A1 ARG 442 HB2 0.00 0.07 0.10 -0.04 1.90 2.03 1xr6A1 ARG 442 HB3 -0.00 -0.06 -0.02 -0.04 1.80 1.68 1xr6A1 ARG 442 HG2 -0.01 0.06 0.04 -0.04 1.67 1.72 1xr6A1 ARG 442 HG3 -0.01 -0.09 -0.11 -0.04 1.67 1.42 1xr6A1 ARG 442 HD2 -0.01 -0.09 -0.01 -0.04 3.22 3.07 1xr6A1 ARG 442 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.17 1xr6A1 ALA 443 H 0.02 0.28 -0.33 -0.55 8.40 7.83 1xr6A1 ALA 443 HA 0.02 0.02 0.42 -0.75 4.34 4.04 1xr6A1 ALA 443 HB3 0.01 0.00 0.05 -0.04 1.41 1.44 1xr6A1 LEU 444 H 0.05 0.26 -0.45 -0.55 8.37 7.69 1xr6A1 LEU 444 HA 0.07 -0.05 0.46 -0.75 4.35 4.08 1xr6A1 LEU 444 HB2 0.03 0.14 -0.02 -0.04 1.64 1.75 1xr6A1 LEU 444 HB3 0.05 -0.02 0.01 -0.04 1.64 1.63 1xr6A1 LEU 444 HG 0.10 0.28 0.12 -0.04 1.64 2.11 1xr6A1 LEU 444 HD13 0.18 -0.03 -0.10 -0.04 0.93 0.94 1xr6A1 LEU 444 HD23 0.07 -0.06 -0.08 -0.04 0.89 0.78 1xr6A1 TYR 445 H 0.17 0.03 0.16 -0.55 8.29 8.09 1xr6A1 TYR 445 HA -0.01 0.13 0.69 -0.75 4.56 4.61 1xr6A1 TYR 445 HB2 0.00 0.03 0.08 -0.04 3.06 3.13 1xr6A1 TYR 445 HB3 0.00 -0.06 0.13 -0.04 2.98 3.02 1xr6A1 TYR 445 HD2 -0.00 0.01 -0.06 -0.04 7.15 7.05 1xr6A1 TYR 445 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.71 1xr6A1 ILE 446 H -0.39 0.22 0.08 -0.55 8.25 7.61 1xr6A1 ILE 446 HA -0.35 0.18 0.79 -0.75 4.18 4.05 1xr6A1 ILE 446 HB -0.21 0.00 -0.08 -0.04 1.89 1.56 1xr6A1 ILE 446 HG12 -0.14 0.10 -0.03 -0.04 1.49 1.39 1xr6A1 ILE 446 HG13 -0.17 -0.05 0.14 -0.04 1.21 1.09 1xr6A1 ILE 446 HG23 -0.20 0.02 -0.19 -0.04 0.93 0.53 1xr6A1 ILE 446 HD13 -0.10 -0.03 -0.06 -0.04 0.88 0.64 1xr6A1 PRO 447 HA -0.27 0.06 0.41 -0.51 4.44 4.13 1xr6A1 PRO 447 HB2 -0.20 0.01 0.02 -0.04 2.28 2.06 1xr6A1 PRO 447 HB3 -0.10 0.00 0.05 -0.04 2.02 1.93 1xr6A1 PRO 447 HG2 -0.23 0.04 0.04 -0.04 2.03 1.84 1xr6A1 PRO 447 HG3 -0.09 0.03 0.01 -0.04 2.03 1.95 1xr6A1 PRO 447 HD2 -0.13 0.08 0.14 -0.04 3.68 3.73 1xr6A1 PRO 447 HD3 -0.36 0.23 0.10 -0.04 3.65 3.57 1xr6A1 PRO 448 HA 0.08 0.11 0.54 -0.51 4.44 4.66 1xr6A1 PRO 448 HB2 -0.01 -0.23 0.02 -0.04 2.28 2.02 1xr6A1 PRO 448 HB3 0.03 0.05 0.14 -0.04 2.02 2.20 1xr6A1 PRO 448 HG2 0.04 0.03 0.09 -0.04 2.03 2.15 1xr6A1 PRO 448 HG3 0.03 0.13 0.12 -0.04 2.03 2.27 1xr6A1 PRO 448 HD2 0.04 0.03 0.22 -0.04 3.68 3.93 1xr6A1 PRO 448 HD3 0.00 0.28 0.24 -0.04 3.65 4.14 1xr6A1 TYR 449 H 0.21 0.17 0.17 -0.55 8.29 8.29 1xr6A1 TYR 449 HA -0.40 0.17 0.46 -0.75 4.56 4.03 1xr6A1 TYR 449 HB2 0.09 0.07 0.16 -0.04 3.06 3.34 1xr6A1 TYR 449 HB3 -0.01 -0.06 0.15 -0.04 2.98 3.02 1xr6A1 TYR 449 HD2 -0.07 0.01 -0.09 -0.04 7.15 6.96 1xr6A1 TYR 449 HE2 0.08 0.12 -0.10 -0.04 6.85 6.91 1xr6A1 ASP 450 H 0.07 0.11 -0.10 -0.55 8.40 7.94 1xr6A1 ASP 450 HA -0.06 0.06 0.28 -0.75 4.63 4.16 1xr6A1 ASP 450 HB2 0.00 0.01 -0.01 -0.04 2.71 2.67 1xr6A1 ASP 450 HB3 -0.01 0.06 0.01 -0.04 2.70 2.72 1xr6A1 LEU 451 H -0.12 0.11 -0.50 -0.55 8.37 7.31 1xr6A1 LEU 451 HA -0.08 0.08 0.56 -0.75 4.35 4.16 1xr6A1 LEU 451 HB2 -0.05 -0.06 0.08 -0.04 1.64 1.58 1xr6A1 LEU 451 HB3 -0.14 0.16 0.06 -0.04 1.64 1.67 1xr6A1 LEU 451 HG -0.03 -0.01 0.03 -0.04 1.64 1.59 1xr6A1 LEU 451 HD13 0.07 -0.00 0.02 -0.04 0.93 0.97 1xr6A1 LEU 451 HD23 -0.04 0.01 -0.17 -0.04 0.89 0.64 1xr6A1 LEU 452 H -0.51 0.43 -0.10 -0.55 8.37 7.64 1xr6A1 LEU 452 HA -0.55 0.04 0.35 -0.75 4.35 3.44 1xr6A1 LEU 452 HB2 -1.40 0.14 0.17 -0.04 1.64 0.50 1xr6A1 LEU 452 HB3 -3.05 0.00 -0.08 -0.04 1.64 -1.53 1xr6A1 LEU 452 HG -1.37 0.03 -0.05 -0.04 1.64 0.21 1xr6A1 LEU 452 HD13 -0.40 -0.02 -0.05 -0.04 0.93 0.42 1xr6A1 LEU 452 HD23 -0.64 0.02 -0.10 -0.04 0.89 0.12 1xr6A1 LYS 453 H -0.78 0.44 -0.16 -0.55 8.42 7.37 1xr6A1 LYS 453 HA -0.51 0.08 0.37 -0.75 4.32 3.50 1xr6A1 LYS 453 HB2 -0.49 0.01 0.02 -0.04 1.87 1.37 1xr6A1 LYS 453 HB3 -0.25 -0.00 0.08 -0.04 1.79 1.57 1xr6A1 LYS 453 HG2 -0.18 -0.01 -0.09 -0.04 1.46 1.14 1xr6A1 LYS 453 HG3 -0.44 -0.01 -0.03 -0.04 1.46 0.93 1xr6A1 LYS 453 HD2 0.30 0.04 0.01 -0.04 1.69 1.99 1xr6A1 LYS 453 HD3 0.28 -0.02 -0.02 -0.04 1.68 1.88 1xr6A1 LYS 453 HE2 0.07 0.01 -0.02 -0.04 2.99 3.01 1xr6A1 LYS 453 HE3 0.08 -0.01 0.00 -0.04 2.99 3.02 1xr6A1 HIS 454 H -0.12 0.42 -0.25 -0.55 8.41 7.91 1xr6A1 HIS 454 HA -0.08 0.04 0.64 -0.75 4.63 4.47 1xr6A1 HIS 454 HB2 -0.08 0.18 0.17 -0.04 3.26 3.48 1xr6A1 HIS 454 HB3 -0.01 0.03 0.01 -0.04 3.20 3.18 1xr6A1 HIS 454 HD2 -0.11 -0.03 -0.06 -0.04 6.97 6.73 1xr6A1 HIS 454 HE1 0.15 0.01 -0.01 -0.04 7.75 7.86 1xr6A1 GLU 455 H -0.05 0.54 -0.08 -0.55 8.60 8.46 1xr6A1 GLU 455 HA 0.07 0.04 0.46 -0.75 4.29 4.11 1xr6A1 GLU 455 HB2 -0.05 0.13 0.11 -0.04 2.09 2.24 1xr6A1 GLU 455 HB3 0.04 0.04 -0.07 -0.04 1.99 1.97 1xr6A1 GLU 455 HG2 0.05 -0.01 -0.03 -0.04 2.34 2.30 1xr6A1 GLU 455 HG3 0.05 0.02 0.04 -0.04 2.34 2.41 1xr6A1 TRP 456 H 0.20 0.30 -0.48 -0.55 7.97 7.44 1xr6A1 TRP 456 HA 0.20 0.06 0.39 -0.75 4.62 4.51 1xr6A1 TRP 456 HB2 0.37 0.11 0.10 -0.04 3.23 3.77 1xr6A1 TRP 456 HB3 0.30 0.13 0.14 -0.04 3.23 3.76 1xr6A1 TRP 456 HD1 0.36 -0.05 0.00 -0.04 7.22 7.48 1xr6A1 TRP 456 HE1 0.32 0.29 0.13 -0.04 10.20 10.90 1xr6A1 TRP 456 HE3 0.49 0.02 -0.00 -0.04 7.59 8.05 1xr6A1 TRP 456 HZ2 0.14 0.21 -0.32 -0.04 7.44 7.44 1xr6A1 TRP 456 HZ3 0.09 -0.10 -0.02 -0.04 7.13 7.06 1xr6A1 TRP 456 HH2 -0.47 0.03 -0.37 -0.04 7.19 6.33 1xr6A1 TYR 457 H 0.27 0.40 0.02 -0.55 8.29 8.42 1xr6A1 TYR 457 HA -0.07 0.03 0.53 -0.75 4.56 4.29 1xr6A1 TYR 457 HB2 -0.34 0.04 0.21 -0.04 3.06 2.93 1xr6A1 TYR 457 HB3 -0.18 -0.02 -0.00 -0.04 2.98 2.73 1xr6A1 TYR 457 HD2 -0.20 -0.00 -0.01 -0.04 7.15 6.90 1xr6A1 TYR 457 HE2 0.13 -0.02 0.01 -0.04 6.85 6.93 1xr6A1 GLU 458 H 0.12 0.63 -0.15 -0.55 8.60 8.65 1xr6A1 GLU 458 HA 0.09 0.01 0.40 -0.75 4.29 4.03 1xr6A1 GLU 458 HB2 0.10 0.09 0.12 -0.04 2.09 2.36 1xr6A1 GLU 458 HB3 0.08 -0.05 0.17 -0.04 1.99 2.15 1xr6A1 GLU 458 HG2 0.15 -0.06 0.03 -0.04 2.34 2.42 1xr6A1 GLU 458 HG3 0.17 -0.03 0.07 -0.04 2.34 2.52 1xr6A1 LYS 459 H 0.09 0.07 -1.32 -0.55 8.42 6.71 1xr6A1 LYS 459 HA -0.02 0.10 0.80 -0.75 4.32 4.44 1xr6A1 LYS 459 HB2 0.05 0.16 0.03 -0.04 1.87 2.07 1xr6A1 LYS 459 HB3 -0.28 0.03 -0.04 -0.04 1.79 1.45 1xr6A1 LYS 459 HG2 -0.10 -0.10 -0.00 -0.04 1.46 1.22 1xr6A1 LYS 459 HG3 -0.02 -0.01 0.07 -0.04 1.46 1.46 1xr6A1 LYS 459 HD2 0.07 -0.00 -0.05 -0.04 1.69 1.67 1xr6A1 LYS 459 HD3 0.19 0.03 -0.05 -0.04 1.68 1.80 1xr6A1 LYS 459 HE2 0.09 -0.04 -0.04 -0.04 2.99 2.96 1xr6A1 LYS 459 HE3 0.12 -0.07 -0.05 -0.04 2.99 2.95 1xr6A1 PHE 460 H 0.15 0.23 0.03 -0.55 8.34 8.20 1xr6A1 PHE 460 HA -0.05 0.15 0.57 -0.75 4.62 4.53 1xr6A1 PHE 460 HB2 -0.16 0.07 0.18 -0.04 3.15 3.19 1xr6A1 PHE 460 HB3 -0.09 -0.03 0.10 -0.04 3.06 3.00 1xr6A1 PHE 460 HD2 -0.25 0.04 0.11 -0.04 7.28 7.14 1xr6A1 PHE 460 HE2 -1.07 -0.00 0.03 -0.04 7.38 6.29 1xr6A1 PHE 460 HZ -0.20 0.14 0.12 -0.04 7.32 7.34