============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. PHE 4 1.000 119.660 29.617 115.281 -99.200 -91.000 PHE 5 1.000 120.048 23.724 110.547 -99.200 -91.000 PHE 11 1.000 122.899 21.272 122.589 -99.200 -91.000 PHE 12 1.000 117.497 13.994 116.955 -99.200 -91.000 HIS 52 0.900 104.382 19.016 107.029 -99.200 -91.000 PHE 58 1.000 102.823 38.637 104.994 -99.200 -91.000 TRP 67 1.040 99.877 47.580 98.317 -99.200 -91.000 TRP6 67 1.020 98.370 49.196 97.466 -99.200 -91.000 TYR 73 0.840 111.430 32.623 105.670 -99.200 -91.000 HIS 77 0.900 111.246 18.363 115.259 -99.200 -91.000 HIS 80 0.900 105.770 13.797 118.799 -99.200 -91.000 TYR 90 0.840 105.578 40.140 114.067 -99.200 -91.000 TYR 108 0.840 114.107 17.129 119.707 -99.200 -91.000 PHE 117 1.000 100.096 21.928 122.834 -99.200 -91.000 TYR 131 0.840 107.281 47.452 109.163 -99.200 -91.000 PHE 143 1.000 103.228 34.982 109.567 -99.200 -91.000 PHE 152 1.000 102.712 25.387 107.799 -99.200 -91.000 TRP 173 1.040 96.157 43.222 116.828 -99.200 -91.000 TRP6 173 1.020 98.296 44.138 116.375 -99.200 -91.000 TYR 178 0.840 91.723 29.990 113.107 -99.200 -91.000 HIS 184 0.900 81.270 32.153 111.163 -99.200 -91.000 TYR 185 0.840 80.395 28.440 109.393 -99.200 -91.000 HIS 190 0.900 87.464 33.374 120.076 -99.200 -91.000 HIS 204 0.900 93.049 35.698 135.362 -99.200 -91.000 PHE 215 1.000 111.096 28.921 143.608 -99.200 -91.000 HIS 216 0.900 107.685 26.138 141.044 -99.200 -91.000 PHE 221 1.000 118.007 19.048 138.490 -99.200 -91.000 TYR 227 0.840 121.487 15.376 140.488 -99.200 -91.000 PHE 237 1.000 129.485 33.040 154.743 -99.200 -91.000 PHE 242 1.000 118.636 35.226 143.274 -99.200 -91.000 PHE 247 1.000 114.472 43.283 137.731 -99.200 -91.000 HIS 253 0.900 107.529 37.859 136.638 -99.200 -91.000 TYR 257 0.840 107.441 33.607 141.575 -99.200 -91.000 HIS 259 0.900 113.559 38.622 148.601 -99.200 -91.000 PHE 261 1.000 109.166 29.688 147.864 -99.200 -91.000 TRP 276 1.040 128.962 44.340 144.972 -99.200 -91.000 TRP6 276 1.020 129.994 42.221 144.748 -99.200 -91.000 PHE 289 1.000 116.180 53.116 140.612 -99.200 -91.000 HIS 293 0.900 113.824 55.814 137.914 -99.200 -91.000 PHE 299 1.000 117.443 49.232 143.996 -99.200 -91.000 TYR 305 0.840 130.269 42.692 139.814 -99.200 -91.000 PHE 355 1.000 130.045 26.907 132.564 -99.200 -91.000 TYR 367 0.840 113.544 20.977 134.378 -99.200 -91.000 TYR 377 0.840 98.582 20.385 128.081 -99.200 -91.000 PHE 378 1.000 99.070 23.659 132.813 -99.200 -91.000 TRP 380 1.040 95.086 24.118 122.483 -99.200 -91.000 TRP6 380 1.020 94.956 21.815 122.846 -99.200 -91.000 HIS 386 0.900 84.661 26.669 124.469 -99.200 -91.000 TYR 389 0.840 92.389 25.205 134.051 -99.200 -91.000 PHE 394 1.000 89.383 28.640 142.808 -99.200 -91.000 TYR 396 0.840 81.879 20.180 146.353 -99.200 -91.000 TYR 402 0.840 85.322 27.862 156.179 -99.200 -91.000 HIS 403 0.900 80.179 20.965 155.861 -99.200 -91.000 PHE 416 1.000 85.918 20.601 179.147 -99.200 -91.000 HIS 419 0.900 77.743 23.652 175.143 -99.200 -91.000 PHE 431 1.000 92.836 26.248 154.420 -99.200 -91.000 HIS 445 0.900 101.468 31.083 139.543 -99.200 -91.000 TYR 450 0.840 101.509 16.397 139.337 -99.200 -91.000 TYR 466 0.840 119.643 6.504 128.427 -99.200 -91.000 TYR 477 0.840 118.726 19.029 123.791 -99.200 -91.000 PHE 485 1.000 111.831 4.308 119.419 -99.200 -91.000 TYR 488 0.840 107.453 9.771 114.681 -99.200 -91.000 PHE 495 1.000 103.728 1.055 105.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nr1E1 ASP 10 HA -0.01 -0.14 0.25 -0.75 4.63 3.97 1nr1E1 ASP 10 HB2 -0.00 -0.03 0.01 -0.04 2.71 2.64 1nr1E1 ASP 10 HB3 -0.00 -0.04 0.07 -0.04 2.70 2.69 1nr1E1 PRO 11 HA -0.04 0.16 0.48 -0.51 4.44 4.54 1nr1E1 PRO 11 HB2 -0.05 -0.08 0.03 -0.04 2.28 2.14 1nr1E1 PRO 11 HB3 -0.05 0.03 0.13 -0.04 2.02 2.09 1nr1E1 PRO 11 HG2 -0.03 -0.02 0.05 -0.04 2.03 1.98 1nr1E1 PRO 11 HG3 -0.03 0.13 0.01 -0.04 2.03 2.10 1nr1E1 PRO 11 HD2 -0.01 0.01 0.12 -0.04 3.68 3.76 1nr1E1 PRO 11 HD3 -0.01 0.17 0.16 -0.04 3.65 3.93 1nr1E1 ASN 12 H -0.06 0.16 0.17 -0.55 8.53 8.25 1nr1E1 ASN 12 HA -0.27 0.22 0.82 -0.75 4.76 4.77 1nr1E1 ASN 12 HB2 -0.41 -0.03 0.04 -0.04 2.88 2.44 1nr1E1 ASN 12 HB3 -0.17 0.21 -0.08 -0.04 2.79 2.70 1nr1E1 ASN 12 HD21 0.18 0.09 0.02 -0.04 7.03 7.28 1nr1E1 ASN 12 HD22 0.04 0.05 -0.01 -0.04 7.74 7.79 1nr1E1 PHE 13 H -0.30 0.28 0.10 -0.55 8.34 7.86 1nr1E1 PHE 13 HA 0.04 0.02 0.33 -0.75 4.62 4.26 1nr1E1 PHE 13 HB2 0.11 0.08 -0.04 -0.04 3.15 3.26 1nr1E1 PHE 13 HB3 0.09 0.07 0.10 -0.04 3.06 3.28 1nr1E1 PHE 13 HD2 0.10 -0.03 -0.00 -0.04 7.28 7.31 1nr1E1 PHE 13 HE2 0.00 0.01 -0.07 -0.04 7.38 7.28 1nr1E1 PHE 13 HZ 0.00 -0.01 0.04 -0.04 7.32 7.30 1nr1E1 PHE 14 H 0.82 0.04 -0.42 -0.55 8.34 8.23 1nr1E1 PHE 14 HA 0.19 0.09 0.25 -0.75 4.62 4.40 1nr1E1 PHE 14 HB2 0.33 -0.08 -0.00 -0.04 3.15 3.35 1nr1E1 PHE 14 HB3 0.09 -0.01 0.05 -0.04 3.06 3.14 1nr1E1 PHE 14 HD2 0.06 -0.03 -0.03 -0.04 7.28 7.25 1nr1E1 PHE 14 HE2 0.02 0.07 -0.05 -0.04 7.38 7.37 1nr1E1 PHE 14 HZ 0.01 0.08 -0.03 -0.04 7.32 7.34 1nr1E1 LYS 15 H 0.11 0.22 0.04 -0.55 8.42 8.23 1nr1E1 LYS 15 HA -0.17 0.13 0.52 -0.75 4.32 4.05 1nr1E1 LYS 15 HB2 -0.04 -0.12 0.22 -0.04 1.87 1.88 1nr1E1 LYS 15 HB3 -0.08 0.04 0.07 -0.04 1.79 1.78 1nr1E1 LYS 15 HG2 0.04 -0.07 0.08 -0.04 1.46 1.47 1nr1E1 LYS 15 HG3 -0.02 0.05 0.06 -0.04 1.46 1.50 1nr1E1 LYS 15 HD2 -0.10 0.05 0.03 -0.04 1.69 1.62 1nr1E1 LYS 15 HD3 -0.21 -0.00 -0.09 -0.04 1.68 1.33 1nr1E1 LYS 15 HE2 0.07 -0.05 -0.02 -0.04 2.99 2.94 1nr1E1 LYS 15 HE3 -0.02 0.04 -0.00 -0.04 2.99 2.96 1nr1E1 MET 16 H -0.06 0.34 -0.19 -0.55 8.47 8.01 1nr1E1 MET 16 HA -0.42 0.04 0.37 -0.75 4.52 3.75 1nr1E1 MET 16 HB2 -0.05 -0.05 0.06 -0.04 2.15 2.08 1nr1E1 MET 16 HB3 -0.42 0.02 -0.00 -0.04 2.03 1.59 1nr1E1 MET 16 HG2 -0.14 0.02 0.02 -0.04 2.63 2.48 1nr1E1 MET 16 HG3 -0.07 -0.08 -0.20 -0.04 2.56 2.17 1nr1E1 MET 16 HE3 0.06 0.01 -0.18 -0.04 2.10 1.94 1nr1E1 VAL 17 H -0.02 0.91 0.13 -0.55 8.24 8.71 1nr1E1 VAL 17 HA 0.07 -0.05 0.36 -0.75 4.13 3.76 1nr1E1 VAL 17 HB 0.17 0.10 -0.03 -0.04 2.12 2.32 1nr1E1 VAL 17 HG13 0.31 0.02 0.05 -0.04 0.97 1.31 1nr1E1 VAL 17 HG23 0.27 -0.03 0.03 -0.04 0.95 1.17 1nr1E1 GLU 18 H -0.13 0.25 -0.76 -0.55 8.60 7.41 1nr1E1 GLU 18 HA -0.01 0.14 0.76 -0.75 4.29 4.43 1nr1E1 GLU 18 HB2 -0.27 0.36 0.24 -0.04 2.09 2.37 1nr1E1 GLU 18 HB3 -0.18 -0.02 0.16 -0.04 1.99 1.91 1nr1E1 GLU 18 HG2 -0.09 -0.05 0.04 -0.04 2.34 2.20 1nr1E1 GLU 18 HG3 -0.18 0.06 0.07 -0.04 2.34 2.25 1nr1E1 GLY 19 H -0.23 0.74 0.20 -0.55 8.43 8.59 1nr1E1 GLY 19 HA2 -0.09 0.01 0.45 -0.51 4.01 3.87 1nr1E1 GLY 19 HA3 -0.20 0.02 0.41 -0.51 4.01 3.74 1nr1E1 PHE 20 H -0.33 0.52 -0.12 -0.55 8.34 7.85 1nr1E1 PHE 20 HA -0.30 -0.00 0.40 -0.75 4.62 3.96 1nr1E1 PHE 20 HB2 -0.55 0.11 0.06 -0.04 3.15 2.72 1nr1E1 PHE 20 HB3 -1.77 -0.02 -0.04 -0.04 3.06 1.19 1nr1E1 PHE 20 HD2 -0.12 0.02 -0.06 -0.04 7.28 7.07 1nr1E1 PHE 20 HE2 0.06 -0.04 -0.03 -0.04 7.38 7.33 1nr1E1 PHE 20 HZ 0.06 -0.01 -0.00 -0.04 7.32 7.32 1nr1E1 PHE 21 H 0.07 0.29 -0.43 -0.55 8.34 7.72 1nr1E1 PHE 21 HA -0.20 0.04 0.45 -0.75 4.62 4.15 1nr1E1 PHE 21 HB2 -0.03 0.04 0.14 -0.04 3.15 3.26 1nr1E1 PHE 21 HB3 -0.03 0.13 0.17 -0.04 3.06 3.29 1nr1E1 PHE 21 HD2 -0.25 -0.02 -0.15 -0.04 7.28 6.82 1nr1E1 PHE 21 HE2 0.09 0.02 -0.02 -0.04 7.38 7.43 1nr1E1 PHE 21 HZ 0.08 0.07 0.09 -0.04 7.32 7.51 1nr1E1 ASP 22 H 0.05 0.47 -0.13 -0.55 8.40 8.24 1nr1E1 ASP 22 HA -0.04 0.11 0.63 -0.75 4.63 4.57 1nr1E1 ASP 22 HB2 -0.00 0.03 0.18 -0.04 2.71 2.88 1nr1E1 ASP 22 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.63 1nr1E1 ARG 23 H -0.05 0.63 0.05 -0.55 8.46 8.54 1nr1E1 ARG 23 HA -0.06 0.01 0.31 -0.75 4.34 3.85 1nr1E1 ARG 23 HB2 -0.01 0.12 0.18 -0.04 1.90 2.14 1nr1E1 ARG 23 HB3 -0.03 -0.00 0.12 -0.04 1.80 1.84 1nr1E1 ARG 23 HG2 -0.02 -0.00 0.04 -0.04 1.67 1.65 1nr1E1 ARG 23 HG3 0.01 -0.06 0.00 -0.04 1.67 1.58 1nr1E1 ARG 23 HD2 -0.05 -0.04 -0.19 -0.04 3.22 2.91 1nr1E1 ARG 23 HD3 -0.07 0.03 -0.28 -0.04 3.22 2.86 1nr1E1 GLY 24 H -0.18 0.37 -0.36 -0.55 8.43 7.72 1nr1E1 GLY 24 HA2 -0.19 0.05 0.45 -0.51 4.01 3.81 1nr1E1 GLY 24 HA3 -0.22 0.07 0.24 -0.51 4.01 3.59 1nr1E1 ALA 25 H -0.39 0.40 -0.24 -0.55 8.40 7.62 1nr1E1 ALA 25 HA -0.36 -0.02 0.39 -0.75 4.34 3.60 1nr1E1 ALA 25 HB3 -0.48 0.07 0.23 -0.04 1.41 1.19 1nr1E1 SER 26 H -0.15 0.66 -0.19 -0.55 8.46 8.23 1nr1E1 SER 26 HA -0.08 0.00 0.42 -0.75 4.49 4.08 1nr1E1 SER 26 HB2 -0.05 -0.06 0.05 -0.04 3.95 3.85 1nr1E1 SER 26 HB3 -0.06 -0.03 0.04 -0.04 3.93 3.84 1nr1E1 ILE 27 H -0.17 0.37 -0.39 -0.55 8.25 7.51 1nr1E1 ILE 27 HA -0.07 0.06 0.61 -0.75 4.18 4.03 1nr1E1 ILE 27 HB -0.31 0.07 0.14 -0.04 1.89 1.75 1nr1E1 ILE 27 HG12 -0.07 -0.07 -0.01 -0.04 1.49 1.29 1nr1E1 ILE 27 HG13 -0.13 0.41 0.21 -0.04 1.21 1.66 1nr1E1 ILE 27 HG23 -0.12 -0.01 -0.01 -0.04 0.93 0.75 1nr1E1 ILE 27 HD13 -0.08 -0.03 -0.03 -0.04 0.88 0.69 1nr1E1 VAL 28 H -0.23 0.57 0.00 -0.55 8.24 8.04 1nr1E1 VAL 28 HA -0.14 0.00 0.36 -0.75 4.13 3.59 1nr1E1 VAL 28 HB -0.21 0.15 0.19 -0.04 2.12 2.22 1nr1E1 VAL 28 HG13 -0.21 -0.01 -0.18 -0.04 0.97 0.53 1nr1E1 VAL 28 HG23 -0.24 0.00 -0.01 -0.04 0.95 0.66 1nr1E1 GLU 29 H -0.13 0.54 -0.13 -0.55 8.60 8.34 1nr1E1 GLU 29 HA -0.12 0.01 0.24 -0.75 4.29 3.66 1nr1E1 GLU 29 HB2 -0.07 0.09 0.12 -0.04 2.09 2.19 1nr1E1 GLU 29 HB3 -0.06 0.06 0.11 -0.04 1.99 2.06 1nr1E1 GLU 29 HG2 -0.04 -0.03 -0.10 -0.04 2.34 2.13 1nr1E1 GLU 29 HG3 -0.04 -0.00 -0.04 -0.04 2.34 2.22 1nr1E1 ASP 30 H -0.03 0.22 -0.07 -0.55 8.40 7.97 1nr1E1 ASP 30 HA -0.02 -0.06 0.32 -0.75 4.63 4.12 1nr1E1 ASP 30 HB2 0.02 0.00 0.12 -0.04 2.71 2.80 1nr1E1 ASP 30 HB3 0.00 -0.04 0.04 -0.04 2.70 2.66 1nr1E1 LYS 31 H 0.04 0.27 -0.13 -0.55 8.42 8.05 1nr1E1 LYS 31 HA -0.00 -0.09 0.37 -0.75 4.32 3.85 1nr1E1 LYS 31 HB2 0.23 0.18 0.14 -0.04 1.87 2.37 1nr1E1 LYS 31 HB3 0.08 0.01 -0.04 -0.04 1.79 1.79 1nr1E1 LYS 31 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 1nr1E1 LYS 31 HG3 -0.15 0.05 -0.01 -0.04 1.46 1.31 1nr1E1 LYS 31 HD2 -0.08 -0.01 -0.06 -0.04 1.69 1.49 1nr1E1 LYS 31 HD3 -0.06 -0.09 0.02 -0.04 1.68 1.51 1nr1E1 LYS 31 HE2 -0.30 0.03 -0.03 -0.04 2.99 2.64 1nr1E1 LYS 31 HE3 -0.13 -0.06 -0.00 -0.04 2.99 2.76 1nr1E1 LEU 32 H -0.03 0.84 0.07 -0.55 8.37 8.70 1nr1E1 LEU 32 HA -0.09 -0.09 0.27 -0.75 4.35 3.68 1nr1E1 LEU 32 HB2 -0.23 -0.07 -0.01 -0.04 1.64 1.29 1nr1E1 LEU 32 HB3 -0.23 0.09 -0.07 -0.04 1.64 1.39 1nr1E1 LEU 32 HG -0.63 -0.01 -0.21 -0.04 1.64 0.75 1nr1E1 LEU 32 HD13 -0.43 -0.01 0.03 -0.04 0.93 0.48 1nr1E1 LEU 32 HD23 -1.49 -0.03 -0.10 -0.04 0.89 -0.78 1nr1E1 VAL 33 H -0.06 0.57 -0.54 -0.55 8.24 7.65 1nr1E1 VAL 33 HA -0.02 -0.02 0.37 -0.75 4.13 3.70 1nr1E1 VAL 33 HB -0.02 -0.13 0.26 -0.04 2.12 2.19 1nr1E1 VAL 33 HG13 -0.00 -0.05 -0.14 -0.04 0.97 0.73 1nr1E1 VAL 33 HG23 -0.03 0.09 -0.21 -0.04 0.95 0.76 1nr1E1 GLU 34 H -0.01 0.23 0.13 -0.55 8.60 8.40 1nr1E1 GLU 34 HA -0.00 -0.03 0.28 -0.75 4.29 3.79 1nr1E1 GLU 34 HB2 -0.01 -0.16 0.27 -0.04 2.09 2.14 1nr1E1 GLU 34 HB3 -0.01 -0.03 0.19 -0.04 1.99 2.10 1nr1E1 GLU 34 HG2 -0.01 0.39 0.17 -0.04 2.34 2.85 1nr1E1 GLU 34 HG3 -0.02 0.01 0.08 -0.04 2.34 2.37 1nr1E1 ASP 35 H -0.01 0.05 0.12 -0.55 8.40 8.01 1nr1E1 ASP 35 HA -0.01 0.02 0.30 -0.75 4.63 4.19 1nr1E1 ASP 35 HB2 -0.02 0.03 -0.00 -0.04 2.71 2.67 1nr1E1 ASP 35 HB3 -0.02 -0.03 0.12 -0.04 2.70 2.73 1nr1E1 LEU 36 H -0.01 0.12 -0.19 -0.55 8.37 7.74 1nr1E1 LEU 36 HA 0.01 -0.07 0.31 -0.75 4.35 3.85 1nr1E1 LEU 36 HB2 -0.00 0.24 0.02 -0.04 1.64 1.86 1nr1E1 LEU 36 HB3 0.03 -0.04 0.03 -0.04 1.64 1.62 1nr1E1 LEU 36 HG -0.02 -0.04 -0.09 -0.04 1.64 1.45 1nr1E1 LEU 36 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.78 1nr1E1 LEU 36 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1nr1E1 ARG 37 H 0.02 0.69 0.06 -0.55 8.46 8.68 1nr1E1 ARG 37 HA 0.04 0.10 0.96 -0.75 4.34 4.69 1nr1E1 ARG 37 HB2 0.08 -0.15 0.08 -0.04 1.90 1.87 1nr1E1 ARG 37 HB3 0.10 0.01 -0.09 -0.04 1.80 1.78 1nr1E1 ARG 37 HG2 0.06 0.22 0.18 -0.04 1.67 2.09 1nr1E1 ARG 37 HG3 0.03 0.49 0.35 -0.04 1.67 2.50 1nr1E1 ARG 37 HD2 0.07 -0.06 0.01 -0.04 3.22 3.20 1nr1E1 ARG 37 HD3 0.06 -0.19 -0.18 -0.04 3.22 2.86 1nr1E1 THR 38 H 0.02 1.01 0.25 -0.55 8.28 9.01 1nr1E1 THR 38 HA 0.02 -0.09 0.36 -0.75 4.39 3.92 1nr1E1 THR 38 HB 0.00 -0.17 0.03 -0.04 4.32 4.14 1nr1E1 THR 38 HG23 0.01 -0.04 -0.01 -0.04 1.22 1.14 1nr1E1 ARG 39 H 0.02 0.55 0.03 -0.55 8.46 8.50 1nr1E1 ARG 39 HA 0.01 0.10 0.63 -0.75 4.34 4.32 1nr1E1 ARG 39 HB2 0.02 0.02 -0.00 -0.04 1.90 1.90 1nr1E1 ARG 39 HB3 0.01 -0.06 0.02 -0.04 1.80 1.73 1nr1E1 ARG 39 HG2 0.01 -0.06 -0.09 -0.04 1.67 1.48 1nr1E1 ARG 39 HG3 0.01 0.03 -0.57 -0.04 1.67 1.10 1nr1E1 ARG 39 HD2 0.02 0.25 -0.21 -0.04 3.22 3.23 1nr1E1 ARG 39 HD3 0.02 0.00 -0.05 -0.04 3.22 3.16 1nr1E1 GLU 40 H 0.02 0.24 0.22 -0.55 8.60 8.54 1nr1E1 GLU 40 HA 0.01 0.19 0.75 -0.75 4.29 4.49 1nr1E1 GLU 40 HB2 0.01 -0.04 0.18 -0.04 2.09 2.21 1nr1E1 GLU 40 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 1nr1E1 GLU 40 HG2 0.02 0.11 0.15 -0.04 2.34 2.59 1nr1E1 GLU 40 HG3 0.03 -0.03 0.12 -0.04 2.34 2.42 1nr1E1 SER 41 H 0.01 0.23 -0.41 -0.55 8.46 7.74 1nr1E1 SER 41 HA 0.02 0.08 0.46 -0.75 4.49 4.30 1nr1E1 SER 41 HB2 0.01 -0.12 0.04 -0.04 3.95 3.84 1nr1E1 SER 41 HB3 0.01 0.04 0.02 -0.04 3.93 3.96 1nr1E1 GLU 42 H 0.01 0.41 0.36 -0.55 8.60 8.84 1nr1E1 GLU 42 HA 0.01 0.08 0.62 -0.75 4.29 4.25 1nr1E1 GLU 42 HB2 0.01 0.01 0.18 -0.04 2.09 2.26 1nr1E1 GLU 42 HB3 0.01 -0.00 0.03 -0.04 1.99 1.98 1nr1E1 GLU 42 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 1nr1E1 GLU 42 HG3 0.01 -0.00 -0.09 -0.04 2.34 2.21 1nr1E1 GLU 43 H 0.00 0.23 0.16 -0.55 8.60 8.45 1nr1E1 GLU 43 HA 0.00 0.07 0.30 -0.75 4.29 3.91 1nr1E1 GLU 43 HB2 0.00 0.15 -0.16 -0.04 2.09 2.05 1nr1E1 GLU 43 HB3 0.00 0.02 0.14 -0.04 1.99 2.12 1nr1E1 GLU 43 HG2 0.00 -0.05 -0.10 -0.04 2.34 2.15 1nr1E1 GLU 43 HG3 -0.00 0.04 -0.05 -0.04 2.34 2.29 1nr1E1 GLN 44 H 0.01 0.17 -1.04 -0.55 8.47 7.06 1nr1E1 GLN 44 HA 0.01 -0.02 0.18 -0.75 4.36 3.77 1nr1E1 GLN 44 HB2 0.00 0.01 -0.13 -0.04 2.15 1.99 1nr1E1 GLN 44 HB3 0.00 0.13 0.03 -0.04 2.02 2.15 1nr1E1 GLN 44 HG2 0.00 0.03 0.04 -0.04 2.40 2.43 1nr1E1 GLN 44 HG3 0.00 0.03 0.04 -0.04 2.39 2.42 1nr1E1 GLN 44 HE21 0.00 -0.04 0.07 -0.04 6.97 6.95 1nr1E1 GLN 44 HE22 0.00 0.05 0.08 -0.04 7.69 7.78 1nr1E1 LYS 45 H 0.01 0.45 -0.52 -0.55 8.42 7.81 1nr1E1 LYS 45 HA 0.01 0.13 0.71 -0.75 4.32 4.42 1nr1E1 LYS 45 HB2 0.01 0.12 0.01 -0.04 1.87 1.97 1nr1E1 LYS 45 HB3 0.01 -0.06 0.14 -0.04 1.79 1.84 1nr1E1 LYS 45 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 1nr1E1 LYS 45 HG3 0.01 0.11 -0.01 -0.04 1.46 1.52 1nr1E1 LYS 45 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1nr1E1 LYS 45 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1nr1E1 LYS 45 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1nr1E1 LYS 45 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1nr1E1 ARG 46 H 0.02 0.02 -0.47 -0.55 8.46 7.47 1nr1E1 ARG 46 HA 0.04 0.13 0.32 -0.75 4.34 4.08 1nr1E1 ARG 46 HB2 0.01 -0.01 -0.10 -0.04 1.90 1.76 1nr1E1 ARG 46 HB3 0.03 0.14 -0.06 -0.04 1.80 1.87 1nr1E1 ARG 46 HG2 0.02 -0.16 -0.01 -0.04 1.67 1.48 1nr1E1 ARG 46 HG3 0.02 0.04 -0.04 -0.04 1.67 1.64 1nr1E1 ARG 46 HD2 0.02 -0.09 -0.09 -0.04 3.22 3.02 1nr1E1 ARG 46 HD3 0.03 0.15 -0.14 -0.04 3.22 3.23 1nr1E1 ASN 47 H 0.01 0.13 -0.41 -0.55 8.53 7.72 1nr1E1 ASN 47 HA 0.01 0.10 0.35 -0.75 4.76 4.46 1nr1E1 ASN 47 HB2 0.00 0.02 0.04 -0.04 2.88 2.90 1nr1E1 ASN 47 HB3 0.01 0.01 0.04 -0.04 2.79 2.80 1nr1E1 ASN 47 HD21 0.00 -0.00 -0.11 -0.04 7.03 6.88 1nr1E1 ASN 47 HD22 0.01 -0.01 -0.16 -0.04 7.74 7.54 1nr1E1 ARG 48 H 0.02 0.05 -0.31 -0.55 8.46 7.67 1nr1E1 ARG 48 HA 0.02 0.03 0.34 -0.75 4.34 3.98 1nr1E1 ARG 48 HB2 0.02 -0.06 0.17 -0.04 1.90 1.99 1nr1E1 ARG 48 HB3 0.02 0.06 -0.02 -0.04 1.80 1.82 1nr1E1 ARG 48 HG2 0.02 -0.00 0.03 -0.04 1.67 1.67 1nr1E1 ARG 48 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 1nr1E1 ARG 48 HD2 0.01 -0.00 0.05 -0.04 3.22 3.23 1nr1E1 ARG 48 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1nr1E1 VAL 49 H 0.05 0.40 -0.29 -0.55 8.24 7.84 1nr1E1 VAL 49 HA 0.06 0.03 0.47 -0.75 4.13 3.94 1nr1E1 VAL 49 HB 0.06 -0.01 0.09 -0.04 2.12 2.21 1nr1E1 VAL 49 HG13 0.12 0.10 -0.04 -0.04 0.97 1.12 1nr1E1 VAL 49 HG23 0.07 -0.01 0.11 -0.04 0.95 1.08 1nr1E1 ARG 50 H 0.06 0.50 -0.67 -0.55 8.46 7.80 1nr1E1 ARG 50 HA 0.17 0.07 0.48 -0.75 4.34 4.31 1nr1E1 ARG 50 HB2 0.02 -0.09 0.14 -0.04 1.90 1.92 1nr1E1 ARG 50 HB3 0.02 0.08 0.11 -0.04 1.80 1.97 1nr1E1 ARG 50 HG2 0.02 0.55 0.06 -0.04 1.67 2.27 1nr1E1 ARG 50 HG3 0.03 -0.08 -0.54 -0.04 1.67 1.04 1nr1E1 ARG 50 HD2 0.01 -0.07 -0.05 -0.04 3.22 3.07 1nr1E1 ARG 50 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.13 1nr1E1 GLY 51 H 0.06 0.24 -0.80 -0.55 8.43 7.39 1nr1E1 GLY 51 HA2 0.03 0.03 0.43 -0.51 4.01 4.00 1nr1E1 GLY 51 HA3 0.02 0.09 0.25 -0.51 4.01 3.86 1nr1E1 ILE 52 H 0.06 0.40 -0.25 -0.55 8.25 7.91 1nr1E1 ILE 52 HA -0.17 0.08 0.37 -0.75 4.18 3.70 1nr1E1 ILE 52 HB 0.27 -0.06 0.11 -0.04 1.89 2.16 1nr1E1 ILE 52 HG12 0.07 0.39 0.22 -0.04 1.49 2.14 1nr1E1 ILE 52 HG13 -0.20 0.02 0.06 -0.04 1.21 1.05 1nr1E1 ILE 52 HG23 -0.20 0.01 -0.09 -0.04 0.93 0.61 1nr1E1 ILE 52 HD13 -0.07 -0.02 0.04 -0.04 0.88 0.78 1nr1E1 LEU 53 H 0.14 0.23 -0.27 -0.55 8.37 7.92 1nr1E1 LEU 53 HA 0.19 0.00 0.36 -0.75 4.35 4.15 1nr1E1 LEU 53 HB2 0.08 0.24 0.12 -0.04 1.64 2.04 1nr1E1 LEU 53 HB3 0.12 -0.03 -0.06 -0.04 1.64 1.63 1nr1E1 LEU 53 HG 0.07 -0.03 0.08 -0.04 1.64 1.71 1nr1E1 LEU 53 HD13 0.11 -0.00 0.01 -0.04 0.93 1.01 1nr1E1 LEU 53 HD23 -0.09 -0.01 0.05 -0.04 0.89 0.80 1nr1E1 ARG 54 H 0.03 0.49 -0.41 -0.55 8.46 8.02 1nr1E1 ARG 54 HA 0.06 0.08 0.82 -0.75 4.34 4.55 1nr1E1 ARG 54 HB2 0.01 -0.05 0.10 -0.04 1.90 1.92 1nr1E1 ARG 54 HB3 0.03 -0.06 0.06 -0.04 1.80 1.79 1nr1E1 ARG 54 HG2 0.01 0.07 0.24 -0.04 1.67 1.95 1nr1E1 ARG 54 HG3 -0.01 0.01 -0.05 -0.04 1.67 1.58 1nr1E1 ARG 54 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 1nr1E1 ARG 54 HD3 0.01 -0.03 0.01 -0.04 3.22 3.16 1nr1E1 ILE 55 H -0.07 0.47 -0.03 -0.55 8.25 8.08 1nr1E1 ILE 55 HA -0.09 0.01 0.48 -0.75 4.18 3.83 1nr1E1 ILE 55 HB -0.28 0.24 0.29 -0.04 1.89 2.10 1nr1E1 ILE 55 HG12 -0.09 -0.03 0.02 -0.04 1.49 1.34 1nr1E1 ILE 55 HG13 -0.08 -0.02 -0.04 -0.04 1.21 1.03 1nr1E1 ILE 55 HG23 -0.35 -0.01 -0.18 -0.04 0.93 0.35 1nr1E1 ILE 55 HD13 -0.11 -0.03 -0.05 -0.04 0.88 0.65 1nr1E1 ILE 56 H -0.09 0.42 0.00 -0.55 8.25 8.03 1nr1E1 ILE 56 HA -0.01 0.03 0.39 -0.75 4.18 3.85 1nr1E1 ILE 56 HB 0.22 0.00 0.12 -0.04 1.89 2.19 1nr1E1 ILE 56 HG12 0.20 -0.03 -0.06 -0.04 1.49 1.56 1nr1E1 ILE 56 HG13 -0.29 0.11 -0.06 -0.04 1.21 0.93 1nr1E1 ILE 56 HG23 0.44 -0.02 -0.18 -0.04 0.93 1.12 1nr1E1 ILE 56 HD13 0.25 -0.03 -0.19 -0.04 0.88 0.87 1nr1E1 LYS 57 H -0.03 0.29 -0.19 -0.55 8.42 7.93 1nr1E1 LYS 57 HA -0.57 -0.07 0.18 -0.75 4.32 3.10 1nr1E1 LYS 57 HB2 -0.48 0.04 0.13 -0.04 1.87 1.51 1nr1E1 LYS 57 HB3 -0.15 0.10 0.03 -0.04 1.79 1.73 1nr1E1 LYS 57 HG2 -0.27 -0.03 -0.16 -0.04 1.46 0.96 1nr1E1 LYS 57 HG3 -0.89 -0.08 0.06 -0.04 1.46 0.51 1nr1E1 LYS 57 HD2 0.12 -0.01 -0.02 -0.04 1.69 1.73 1nr1E1 LYS 57 HD3 -0.04 0.05 -0.04 -0.04 1.68 1.60 1nr1E1 LYS 57 HE2 -0.12 -0.02 -0.03 -0.04 2.99 2.78 1nr1E1 LYS 57 HE3 -0.04 -0.04 0.02 -0.04 2.99 2.90 1nr1E1 PRO 58 HA -0.07 -0.07 0.73 -0.51 4.44 4.53 1nr1E1 PRO 58 HB2 -0.06 0.01 -0.09 -0.04 2.28 2.10 1nr1E1 PRO 58 HB3 -0.06 -0.08 -0.00 -0.04 2.02 1.83 1nr1E1 PRO 58 HG2 -0.11 0.10 0.08 -0.04 2.03 2.05 1nr1E1 PRO 58 HG3 -0.07 -0.00 0.07 -0.04 2.03 1.98 1nr1E1 PRO 58 HD2 -0.13 0.29 -1.28 -0.04 3.68 2.53 1nr1E1 PRO 58 HD3 -0.09 0.17 -0.23 -0.04 3.65 3.45 1nr1E1 CYS 59 H -0.01 -0.00 0.12 -0.55 8.50 8.06 1nr1E1 CYS 59 HA -0.25 0.08 0.45 -0.75 4.58 4.10 1nr1E1 CYS 59 HB2 0.03 -0.08 0.06 -0.04 2.97 2.95 1nr1E1 CYS 59 HB3 0.06 -0.05 -0.08 -0.04 2.97 2.86 1nr1E1 ASN 60 H -0.17 0.35 0.36 -0.55 8.53 8.53 1nr1E1 ASN 60 HA -0.15 0.04 0.33 -0.75 4.76 4.22 1nr1E1 ASN 60 HB2 0.00 0.04 0.07 -0.04 2.88 2.95 1nr1E1 ASN 60 HB3 -0.35 -0.09 -0.06 -0.04 2.79 2.26 1nr1E1 ASN 60 HD21 0.06 -0.08 0.05 -0.04 7.03 7.03 1nr1E1 ASN 60 HD22 0.05 -0.07 -0.07 -0.04 7.74 7.61 1nr1E1 HIS 61 H 0.14 0.46 0.11 -0.55 8.41 8.58 1nr1E1 HIS 61 HA 0.08 0.22 1.01 -0.75 4.63 5.18 1nr1E1 HIS 61 HB2 0.17 -0.04 0.03 -0.04 3.26 3.38 1nr1E1 HIS 61 HB3 0.28 0.01 0.00 -0.04 3.20 3.45 1nr1E1 HIS 61 HD2 0.08 -0.02 -0.00 -0.04 6.97 6.99 1nr1E1 HIS 61 HE1 -0.02 -0.00 -0.07 -0.04 7.75 7.61 1nr1E1 VAL 62 H 0.17 0.33 0.16 -0.55 8.24 8.35 1nr1E1 VAL 62 HA 0.14 0.15 0.89 -0.75 4.13 4.56 1nr1E1 VAL 62 HB 0.05 0.05 -0.17 -0.04 2.12 2.00 1nr1E1 VAL 62 HG13 0.02 0.00 -0.01 -0.04 0.97 0.94 1nr1E1 VAL 62 HG23 -0.01 -0.04 -0.17 -0.04 0.95 0.69 1nr1E1 LEU 63 H -0.09 0.49 0.20 -0.55 8.37 8.42 1nr1E1 LEU 63 HA -0.12 0.18 1.00 -0.75 4.35 4.65 1nr1E1 LEU 63 HB2 -1.15 0.10 -0.06 -0.04 1.64 0.49 1nr1E1 LEU 63 HB3 -0.87 -0.05 0.16 -0.04 1.64 0.85 1nr1E1 LEU 63 HG -0.22 -0.05 -0.40 -0.04 1.64 0.93 1nr1E1 LEU 63 HD13 -0.16 0.01 0.03 -0.04 0.93 0.77 1nr1E1 LEU 63 HD23 -0.48 0.01 -0.16 -0.04 0.89 0.22 1nr1E1 SER 64 H 0.01 0.24 0.18 -0.55 8.46 8.34 1nr1E1 SER 64 HA 0.35 0.21 1.10 -0.75 4.49 5.39 1nr1E1 SER 64 HB2 0.11 0.01 0.08 -0.04 3.95 4.12 1nr1E1 SER 64 HB3 0.42 0.02 0.06 -0.04 3.93 4.39 1nr1E1 LEU 65 H -0.03 0.87 0.43 -0.55 8.37 9.09 1nr1E1 LEU 65 HA 0.03 0.29 1.10 -0.75 4.35 5.03 1nr1E1 LEU 65 HB2 0.11 -0.19 0.01 -0.04 1.64 1.54 1nr1E1 LEU 65 HB3 0.22 -0.05 -0.01 -0.04 1.64 1.76 1nr1E1 LEU 65 HG 0.08 0.02 -0.31 -0.04 1.64 1.38 1nr1E1 LEU 65 HD13 0.46 -0.01 -0.13 -0.04 0.93 1.20 1nr1E1 LEU 65 HD23 0.04 0.04 -0.16 -0.04 0.89 0.76 1nr1E1 SER 66 H 0.03 0.29 -0.00 -0.55 8.46 8.24 1nr1E1 SER 66 HA -0.24 0.27 0.76 -0.75 4.49 4.53 1nr1E1 SER 66 HB2 -0.05 -0.02 0.04 -0.04 3.95 3.88 1nr1E1 SER 66 HB3 -0.05 0.06 -0.09 -0.04 3.93 3.80 1nr1E1 PHE 67 H -0.63 0.64 0.37 -0.55 8.34 8.16 1nr1E1 PHE 67 HA 0.02 0.23 0.92 -0.75 4.62 5.03 1nr1E1 PHE 67 HB2 0.04 0.12 0.08 -0.04 3.15 3.35 1nr1E1 PHE 67 HB3 0.03 -0.00 -0.08 -0.04 3.06 2.97 1nr1E1 PHE 67 HD2 0.07 0.05 -0.42 -0.04 7.28 6.94 1nr1E1 PHE 67 HE2 0.18 -0.03 -0.14 -0.04 7.38 7.35 1nr1E1 PHE 67 HZ -0.21 -0.02 -0.15 -0.04 7.32 6.90 1nr1E1 PRO 68 HA 0.21 0.27 1.12 -0.51 4.44 5.53 1nr1E1 PRO 68 HB2 0.35 0.04 -0.05 -0.04 2.28 2.58 1nr1E1 PRO 68 HB3 0.14 -0.02 -0.09 -0.04 2.02 2.02 1nr1E1 PRO 68 HG2 0.20 0.03 -0.07 -0.04 2.03 2.14 1nr1E1 PRO 68 HG3 0.09 0.05 0.00 -0.04 2.03 2.13 1nr1E1 PRO 68 HD2 0.20 0.10 0.24 -0.04 3.68 4.18 1nr1E1 PRO 68 HD3 0.14 0.16 0.17 -0.04 3.65 4.08 1nr1E1 ILE 69 H 0.23 0.59 0.39 -0.55 8.25 8.91 1nr1E1 ILE 69 HA 0.13 0.16 0.60 -0.75 4.18 4.31 1nr1E1 ILE 69 HB 0.00 -0.03 -0.05 -0.04 1.89 1.77 1nr1E1 ILE 69 HG12 0.09 0.08 -0.04 -0.04 1.49 1.58 1nr1E1 ILE 69 HG13 0.01 -0.09 -0.45 -0.04 1.21 0.63 1nr1E1 ILE 69 HG23 0.12 0.02 -0.28 -0.04 0.93 0.75 1nr1E1 ILE 69 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.73 1nr1E1 ARG 70 H -0.10 0.17 0.03 -0.55 8.46 8.02 1nr1E1 ARG 70 HA -0.97 0.30 0.99 -0.75 4.34 3.91 1nr1E1 ARG 70 HB2 -0.71 -0.04 0.01 -0.04 1.90 1.13 1nr1E1 ARG 70 HB3 -0.32 -0.08 0.17 -0.04 1.80 1.52 1nr1E1 ARG 70 HG2 -0.73 0.20 -0.26 -0.04 1.67 0.83 1nr1E1 ARG 70 HG3 -1.96 0.07 -0.10 -0.04 1.67 -0.35 1nr1E1 ARG 70 HD2 -0.27 -0.08 0.02 -0.04 3.22 2.85 1nr1E1 ARG 70 HD3 -0.36 -0.02 0.02 -0.04 3.22 2.81 1nr1E1 ARG 71 H -0.23 0.18 -0.10 -0.55 8.46 7.76 1nr1E1 ARG 71 HA -0.07 -0.06 0.24 -0.75 4.34 3.70 1nr1E1 ARG 71 HB2 -0.12 0.02 -0.16 -0.04 1.90 1.60 1nr1E1 ARG 71 HB3 -0.07 0.00 0.03 -0.04 1.80 1.72 1nr1E1 ARG 71 HG2 0.04 -0.02 -0.05 -0.04 1.67 1.60 1nr1E1 ARG 71 HG3 -0.05 0.07 -0.11 -0.04 1.67 1.53 1nr1E1 ARG 71 HD2 0.02 0.03 -0.10 -0.04 3.22 3.13 1nr1E1 ARG 71 HD3 -0.05 -0.00 -0.08 -0.04 3.22 3.05 1nr1E1 ASP 72 H -0.06 0.00 0.12 -0.55 8.40 7.91 1nr1E1 ASP 72 HA -0.10 0.13 0.42 -0.75 4.63 4.33 1nr1E1 ASP 72 HB2 -0.05 -0.06 0.14 -0.04 2.71 2.69 1nr1E1 ASP 72 HB3 -0.05 0.06 0.04 -0.04 2.70 2.71 1nr1E1 ASP 73 H -0.08 0.01 -0.21 -0.55 8.40 7.58 1nr1E1 ASP 73 HA -0.07 0.11 0.41 -0.75 4.63 4.33 1nr1E1 ASP 73 HB2 -0.05 0.06 0.15 -0.04 2.71 2.83 1nr1E1 ASP 73 HB3 -0.05 -0.01 0.10 -0.04 2.70 2.69 1nr1E1 GLY 74 H -0.14 0.75 0.07 -0.55 8.43 8.55 1nr1E1 GLY 74 HA2 -0.30 0.07 0.29 -0.51 4.01 3.56 1nr1E1 GLY 74 HA3 -0.14 -0.06 0.26 -0.51 4.01 3.57 1nr1E1 SER 75 H -0.16 0.29 -0.47 -0.55 8.46 7.58 1nr1E1 SER 75 HA 0.00 0.10 0.51 -0.75 4.49 4.35 1nr1E1 SER 75 HB2 0.02 -0.05 0.15 -0.04 3.95 4.03 1nr1E1 SER 75 HB3 -0.03 0.06 0.13 -0.04 3.93 4.05 1nr1E1 TRP 76 H 0.20 0.19 0.19 -0.55 7.97 7.99 1nr1E1 TRP 76 HA 0.02 0.25 1.08 -0.75 4.62 5.22 1nr1E1 TRP 76 HB2 0.01 -0.03 0.06 -0.04 3.23 3.23 1nr1E1 TRP 76 HB3 0.01 -0.02 -0.05 -0.04 3.23 3.14 1nr1E1 TRP 76 HD1 0.02 -0.03 -0.11 -0.04 7.22 7.06 1nr1E1 TRP 76 HE1 0.01 -0.05 -0.21 -0.04 10.20 9.91 1nr1E1 TRP 76 HE3 0.00 -0.07 -0.07 -0.04 7.59 7.41 1nr1E1 TRP 76 HZ2 -0.00 -0.03 -0.05 -0.04 7.44 7.32 1nr1E1 TRP 76 HZ3 -0.00 -0.02 0.00 -0.04 7.13 7.07 1nr1E1 TRP 76 HH2 -0.00 -0.03 -0.01 -0.04 7.19 7.10 1nr1E1 GLU 77 H 0.16 0.54 0.33 -0.55 8.60 9.09 1nr1E1 GLU 77 HA 0.11 0.17 0.90 -0.75 4.29 4.71 1nr1E1 GLU 77 HB2 0.06 0.02 -0.07 -0.04 2.09 2.06 1nr1E1 GLU 77 HB3 0.08 -0.07 0.03 -0.04 1.99 1.98 1nr1E1 GLU 77 HG2 0.04 0.14 -0.43 -0.04 2.34 2.05 1nr1E1 GLU 77 HG3 0.04 0.01 0.07 -0.04 2.34 2.42 1nr1E1 VAL 78 H 0.04 0.17 0.17 -0.55 8.24 8.07 1nr1E1 VAL 78 HA 0.05 0.17 0.82 -0.75 4.13 4.41 1nr1E1 VAL 78 HB -0.04 0.05 -0.11 -0.04 2.12 1.98 1nr1E1 VAL 78 HG13 0.04 -0.00 -0.11 -0.04 0.97 0.85 1nr1E1 VAL 78 HG23 -0.04 -0.01 -0.11 -0.04 0.95 0.74 1nr1E1 ILE 79 H -0.32 1.03 0.47 -0.55 8.25 8.88 1nr1E1 ILE 79 HA -0.24 0.15 0.86 -0.75 4.18 4.18 1nr1E1 ILE 79 HB -1.00 0.01 0.02 -0.04 1.89 0.89 1nr1E1 ILE 79 HG12 -0.07 -0.05 -0.12 -0.04 1.49 1.21 1nr1E1 ILE 79 HG13 -0.13 0.03 -0.12 -0.04 1.21 0.96 1nr1E1 ILE 79 HG23 -0.42 0.01 -0.18 -0.04 0.93 0.30 1nr1E1 ILE 79 HD13 0.07 -0.07 -0.37 -0.04 0.88 0.47 1nr1E1 GLU 80 H -0.32 0.23 0.19 -0.55 8.60 8.15 1nr1E1 GLU 80 HA -0.41 0.31 0.96 -0.75 4.29 4.40 1nr1E1 GLU 80 HB2 -0.24 0.08 0.11 -0.04 2.09 2.00 1nr1E1 GLU 80 HB3 -0.17 0.02 0.06 -0.04 1.99 1.85 1nr1E1 GLU 80 HG2 -0.15 -0.01 0.13 -0.04 2.34 2.27 1nr1E1 GLU 80 HG3 -0.21 -0.09 0.16 -0.04 2.34 2.16 1nr1E1 GLY 81 H -0.34 0.25 0.16 -0.55 8.43 7.95 1nr1E1 GLY 81 HA2 -0.56 0.06 0.92 -0.51 4.01 3.92 1nr1E1 GLY 81 HA3 -0.25 0.04 0.42 -0.51 4.01 3.71 1nr1E1 TYR 82 H -0.04 0.77 0.43 -0.55 8.29 8.89 1nr1E1 TYR 82 HA 0.04 0.42 1.06 -0.75 4.56 5.33 1nr1E1 TYR 82 HB2 0.02 -0.12 -0.05 -0.04 3.06 2.86 1nr1E1 TYR 82 HB3 -0.00 0.07 -0.02 -0.04 2.98 3.00 1nr1E1 TYR 82 HD2 -0.01 -0.01 -0.12 -0.04 7.15 6.96 1nr1E1 TYR 82 HE2 -0.03 0.12 -0.07 -0.04 6.85 6.83 1nr1E1 ARG 83 H 0.04 0.58 0.32 -0.55 8.46 8.85 1nr1E1 ARG 83 HA 0.17 0.16 1.02 -0.75 4.34 4.95 1nr1E1 ARG 83 HB2 0.15 -0.06 -0.07 -0.04 1.90 1.88 1nr1E1 ARG 83 HB3 -0.04 0.00 0.09 -0.04 1.80 1.81 1nr1E1 ARG 83 HG2 0.69 0.05 -0.18 -0.04 1.67 2.19 1nr1E1 ARG 83 HG3 0.24 0.05 -0.19 -0.04 1.67 1.73 1nr1E1 ARG 83 HD2 0.15 -0.14 -0.14 -0.04 3.22 3.05 1nr1E1 ARG 83 HD3 0.12 0.11 -0.07 -0.04 3.22 3.34 1nr1E1 ALA 84 H 0.14 0.77 0.35 -0.55 8.40 9.11 1nr1E1 ALA 84 HA 0.23 0.30 1.15 -0.75 4.34 5.27 1nr1E1 ALA 84 HB3 0.08 -0.03 -0.08 -0.04 1.41 1.34 1nr1E1 GLN 85 H 0.21 0.89 0.25 -0.55 8.47 9.27 1nr1E1 GLN 85 HA 0.06 0.21 1.04 -0.75 4.36 4.91 1nr1E1 GLN 85 HB2 0.09 -0.05 0.16 -0.04 2.15 2.31 1nr1E1 GLN 85 HB3 0.00 0.06 -0.02 -0.04 2.02 2.02 1nr1E1 GLN 85 HG2 -0.09 0.05 -0.10 -0.04 2.40 2.21 1nr1E1 GLN 85 HG3 0.05 -0.11 -0.42 -0.04 2.39 1.86 1nr1E1 GLN 85 HE21 -1.12 0.44 0.12 -0.04 6.97 6.37 1nr1E1 GLN 85 HE22 -0.73 -0.11 -0.07 -0.04 7.69 6.73 1nr1E1 HIS 86 H 0.14 0.39 -0.04 -0.55 8.41 8.35 1nr1E1 HIS 86 HA 0.02 -0.09 0.45 -0.75 4.63 4.26 1nr1E1 HIS 86 HB2 -0.03 -0.14 -0.36 -0.04 3.26 2.70 1nr1E1 HIS 86 HB3 -0.05 0.04 -0.04 -0.04 3.20 3.11 1nr1E1 HIS 86 HD2 -0.05 -0.05 -0.02 -0.04 6.97 6.80 1nr1E1 HIS 86 HE1 -0.06 -0.03 -0.11 -0.04 7.75 7.51 1nr1E1 SER 87 H 0.13 0.36 0.01 -0.55 8.46 8.41 1nr1E1 SER 87 HA 0.07 0.20 0.61 -0.75 4.49 4.62 1nr1E1 SER 87 HB2 0.29 0.21 -0.03 -0.04 3.95 4.38 1nr1E1 SER 87 HB3 0.33 -0.14 0.08 -0.04 3.93 4.16 1nr1E1 GLN 88 H 0.10 0.22 -0.00 -0.55 8.47 8.24 1nr1E1 GLN 88 HA -0.01 0.38 0.82 -0.75 4.36 4.79 1nr1E1 GLN 88 HB2 0.03 -0.03 0.03 -0.04 2.15 2.15 1nr1E1 GLN 88 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 1nr1E1 GLN 88 HG2 -0.05 0.02 -0.04 -0.04 2.40 2.30 1nr1E1 GLN 88 HG3 -0.04 0.14 -0.14 -0.04 2.39 2.31 1nr1E1 GLN 88 HE21 0.57 -0.03 -0.10 -0.04 6.97 7.36 1nr1E1 GLN 88 HE22 -0.10 0.06 -0.11 -0.04 7.69 7.50 1nr1E1 HIS 89 H 0.26 0.08 -0.18 -0.55 8.41 8.03 1nr1E1 HIS 89 HA -0.26 0.15 0.50 -0.75 4.63 4.27 1nr1E1 HIS 89 HB2 -0.51 0.06 0.01 -0.04 3.26 2.78 1nr1E1 HIS 89 HB3 -0.48 -0.03 0.04 -0.04 3.20 2.68 1nr1E1 HIS 89 HD2 -0.09 0.01 -0.14 -0.04 6.97 6.70 1nr1E1 HIS 89 HE1 0.03 0.01 -0.01 -0.04 7.75 7.74 1nr1E1 ARG 90 H -0.29 0.03 -0.56 -0.55 8.46 7.10 1nr1E1 ARG 90 HA -0.24 0.11 0.55 -0.75 4.34 4.01 1nr1E1 ARG 90 HB2 -0.44 -0.06 -0.51 -0.04 1.90 0.85 1nr1E1 ARG 90 HB3 -0.25 0.14 -0.67 -0.04 1.80 0.98 1nr1E1 ARG 90 HG2 -1.24 -0.10 -0.51 -0.04 1.67 -0.22 1nr1E1 ARG 90 HG3 -0.42 0.04 -0.25 -0.04 1.67 1.00 1nr1E1 ARG 90 HD2 -0.21 0.02 -0.13 -0.04 3.22 2.86 1nr1E1 ARG 90 HD3 -0.23 0.18 -0.05 -0.04 3.22 3.08 1nr1E1 THR 91 H -0.08 0.09 -0.07 -0.55 8.28 7.67 1nr1E1 THR 91 HA -0.06 -0.02 0.17 -0.75 4.39 3.73 1nr1E1 THR 91 HB 0.02 0.15 -0.03 -0.04 4.32 4.41 1nr1E1 THR 91 HG23 -0.00 -0.03 0.04 -0.04 1.22 1.19 1nr1E1 PRO 92 HA -0.18 0.43 0.57 -0.51 4.44 4.75 1nr1E1 PRO 92 HB2 -0.66 -0.09 -0.04 -0.04 2.28 1.45 1nr1E1 PRO 92 HB3 -0.49 0.05 -0.23 -0.04 2.02 1.31 1nr1E1 PRO 92 HG2 -0.29 -0.02 0.00 -0.04 2.03 1.69 1nr1E1 PRO 92 HG3 0.02 -0.03 -0.15 -0.04 2.03 1.84 1nr1E1 PRO 92 HD2 -0.02 0.17 0.09 -0.04 3.68 3.89 1nr1E1 PRO 92 HD3 0.04 -0.03 0.07 -0.04 3.65 3.69 1nr1E1 CYS 93 H -0.22 0.78 0.55 -0.55 8.50 9.07 1nr1E1 CYS 93 HA -0.14 0.07 0.88 -0.75 4.58 4.63 1nr1E1 CYS 93 HB2 -0.16 -0.17 0.05 -0.04 2.97 2.64 1nr1E1 CYS 93 HB3 -0.09 0.05 -0.13 -0.04 2.97 2.75 1nr1E1 LYS 94 H -0.18 0.66 0.25 -0.55 8.42 8.59 1nr1E1 LYS 94 HA -0.42 0.30 0.78 -0.75 4.32 4.23 1nr1E1 LYS 94 HB2 -0.74 0.09 -0.13 -0.04 1.87 1.05 1nr1E1 LYS 94 HB3 -0.12 -0.09 -0.05 -0.04 1.79 1.48 1nr1E1 LYS 94 HG2 -0.10 -0.03 -0.13 -0.04 1.46 1.16 1nr1E1 LYS 94 HG3 -0.17 -0.15 -0.12 -0.04 1.46 0.98 1nr1E1 LYS 94 HD2 -0.56 0.34 0.16 -0.04 1.69 1.59 1nr1E1 LYS 94 HD3 -1.30 0.02 -0.11 -0.04 1.68 0.25 1nr1E1 LYS 94 HE2 -0.21 0.10 -0.10 -0.04 2.99 2.74 1nr1E1 LYS 94 HE3 -0.12 -0.10 -0.16 -0.04 2.99 2.57 1nr1E1 GLY 95 H -0.15 0.42 0.08 -0.55 8.43 8.22 1nr1E1 GLY 95 HA2 -0.06 -0.07 0.35 -0.51 4.01 3.72 1nr1E1 GLY 95 HA3 -0.05 0.14 0.21 -0.51 4.01 3.80 1nr1E1 GLY 96 H -0.02 0.08 0.11 -0.55 8.43 8.05 1nr1E1 GLY 96 HA2 -0.02 0.19 0.48 -0.51 4.01 4.14 1nr1E1 GLY 96 HA3 -0.02 0.05 0.25 -0.51 4.01 3.79 1nr1E1 ILE 97 H -0.02 0.45 0.25 -0.55 8.25 8.39 1nr1E1 ILE 97 HA 0.09 0.25 0.94 -0.75 4.18 4.71 1nr1E1 ILE 97 HB -0.01 -0.12 0.04 -0.04 1.89 1.76 1nr1E1 ILE 97 HG12 0.17 0.09 -0.15 -0.04 1.49 1.56 1nr1E1 ILE 97 HG13 0.05 -0.00 -0.01 -0.04 1.21 1.21 1nr1E1 ILE 97 HG23 0.25 -0.01 -0.25 -0.04 0.93 0.88 1nr1E1 ILE 97 HD13 0.20 -0.00 -0.12 -0.04 0.88 0.91 1nr1E1 ARG 98 H 0.07 0.78 0.41 -0.55 8.46 9.18 1nr1E1 ARG 98 HA -0.01 0.14 1.07 -0.75 4.34 4.78 1nr1E1 ARG 98 HB2 0.03 0.02 -0.01 -0.04 1.90 1.90 1nr1E1 ARG 98 HB3 0.05 0.03 0.19 -0.04 1.80 2.02 1nr1E1 ARG 98 HG2 0.07 -0.08 -0.17 -0.04 1.67 1.46 1nr1E1 ARG 98 HG3 0.04 -0.03 0.06 -0.04 1.67 1.71 1nr1E1 ARG 98 HD2 0.04 0.01 -0.03 -0.04 3.22 3.20 1nr1E1 ARG 98 HD3 0.05 0.01 -0.04 -0.04 3.22 3.20 1nr1E1 TYR 99 H 0.09 0.15 0.12 -0.55 8.29 8.10 1nr1E1 TYR 99 HA -0.08 0.29 0.99 -0.75 4.56 5.01 1nr1E1 TYR 99 HB2 -0.01 -0.01 0.15 -0.04 3.06 3.14 1nr1E1 TYR 99 HB3 -0.03 -0.00 0.03 -0.04 2.98 2.94 1nr1E1 TYR 99 HD2 -0.05 0.07 -0.36 -0.04 7.15 6.77 1nr1E1 TYR 99 HE2 -0.03 0.02 -0.16 -0.04 6.85 6.63 1nr1E1 SER 100 H 0.05 0.32 0.16 -0.55 8.46 8.45 1nr1E1 SER 100 HA 0.06 0.29 0.95 -0.75 4.49 5.04 1nr1E1 SER 100 HB2 0.07 0.08 -0.14 -0.04 3.95 3.91 1nr1E1 SER 100 HB3 0.06 -0.08 0.06 -0.04 3.93 3.93 1nr1E1 THR 101 H 0.04 0.24 0.12 -0.55 8.28 8.14 1nr1E1 THR 101 HA 0.01 0.01 0.30 -0.75 4.39 3.95 1nr1E1 THR 101 HB 0.02 0.06 0.11 -0.04 4.32 4.48 1nr1E1 THR 101 HG23 0.04 -0.02 -0.11 -0.04 1.22 1.09 1nr1E1 ASP 102 H 0.05 0.06 -0.68 -0.55 8.40 7.28 1nr1E1 ASP 102 HA 0.05 0.27 0.91 -0.75 4.63 5.11 1nr1E1 ASP 102 HB2 0.06 -0.01 0.13 -0.04 2.71 2.85 1nr1E1 ASP 102 HB3 0.04 0.04 -0.03 -0.04 2.70 2.71 1nr1E1 VAL 103 H 0.06 0.56 0.17 -0.55 8.24 8.48 1nr1E1 VAL 103 HA 0.10 -0.04 0.38 -0.75 4.13 3.81 1nr1E1 VAL 103 HB 0.10 -0.00 -0.04 -0.04 2.12 2.13 1nr1E1 VAL 103 HG13 0.06 0.16 0.12 -0.04 0.97 1.28 1nr1E1 VAL 103 HG23 0.04 -0.01 -0.19 -0.04 0.95 0.74 1nr1E1 SER 104 H 0.10 0.06 0.23 -0.55 8.46 8.30 1nr1E1 SER 104 HA 0.09 0.33 0.94 -0.75 4.49 5.09 1nr1E1 SER 104 HB2 -0.03 0.05 0.13 -0.04 3.95 4.06 1nr1E1 SER 104 HB3 0.05 0.22 0.01 -0.04 3.93 4.17 1nr1E1 VAL 105 H -0.29 0.25 0.13 -0.55 8.24 7.78 1nr1E1 VAL 105 HA -0.31 0.12 0.29 -0.75 4.13 3.48 1nr1E1 VAL 105 HB -0.26 -0.01 0.03 -0.04 2.12 1.84 1nr1E1 VAL 105 HG13 -0.20 0.03 -0.09 -0.04 0.97 0.67 1nr1E1 VAL 105 HG23 -0.78 0.03 0.02 -0.04 0.95 0.18 1nr1E1 ASP 106 H -0.19 0.08 -0.14 -0.55 8.40 7.60 1nr1E1 ASP 106 HA -0.53 0.19 0.47 -0.75 4.63 4.01 1nr1E1 ASP 106 HB2 -0.17 -0.07 0.09 -0.04 2.71 2.52 1nr1E1 ASP 106 HB3 -0.87 0.03 0.02 -0.04 2.70 1.84 1nr1E1 GLU 107 H -0.01 0.03 -0.20 -0.55 8.60 7.88 1nr1E1 GLU 107 HA -0.69 -0.04 0.25 -0.75 4.29 3.06 1nr1E1 GLU 107 HB2 0.38 0.01 0.12 -0.04 2.09 2.55 1nr1E1 GLU 107 HB3 0.04 0.04 0.15 -0.04 1.99 2.18 1nr1E1 GLU 107 HG2 -0.10 0.08 -0.29 -0.04 2.34 1.99 1nr1E1 GLU 107 HG3 -0.34 -0.04 0.03 -0.04 2.34 1.95 1nr1E1 VAL 108 H -0.08 0.33 -0.48 -0.55 8.24 7.46 1nr1E1 VAL 108 HA -0.06 0.06 0.56 -0.75 4.13 3.94 1nr1E1 VAL 108 HB 0.04 0.12 -0.12 -0.04 2.12 2.13 1nr1E1 VAL 108 HG13 0.08 -0.00 -0.24 -0.04 0.97 0.76 1nr1E1 VAL 108 HG23 0.00 0.05 0.05 -0.04 0.95 1.01 1nr1E1 LYS 109 H -0.09 0.61 0.06 -0.55 8.42 8.45 1nr1E1 LYS 109 HA 0.03 0.02 0.28 -0.75 4.32 3.89 1nr1E1 LYS 109 HB2 -0.17 -0.03 0.24 -0.04 1.87 1.87 1nr1E1 LYS 109 HB3 0.06 -0.01 0.01 -0.04 1.79 1.81 1nr1E1 LYS 109 HG2 -0.00 0.01 0.01 -0.04 1.46 1.44 1nr1E1 LYS 109 HG3 -0.10 0.16 0.06 -0.04 1.46 1.54 1nr1E1 LYS 109 HD2 -0.09 -0.11 -0.06 -0.04 1.69 1.40 1nr1E1 LYS 109 HD3 0.04 0.05 -0.01 -0.04 1.68 1.71 1nr1E1 LYS 109 HE2 -0.01 0.08 -0.07 -0.04 2.99 2.94 1nr1E1 LYS 109 HE3 -0.07 -0.10 -0.09 -0.04 2.99 2.69 1nr1E1 ALA 110 H -0.11 0.63 -0.45 -0.55 8.40 7.93 1nr1E1 ALA 110 HA 0.18 0.13 0.48 -0.75 4.34 4.38 1nr1E1 ALA 110 HB3 0.03 -0.03 -0.10 -0.04 1.41 1.26 1nr1E1 LEU 111 H -0.20 0.44 -0.02 -0.55 8.37 8.04 1nr1E1 LEU 111 HA -0.04 -0.05 0.47 -0.75 4.35 3.98 1nr1E1 LEU 111 HB2 -0.11 0.15 0.19 -0.04 1.64 1.82 1nr1E1 LEU 111 HB3 -0.06 -0.02 0.05 -0.04 1.64 1.57 1nr1E1 LEU 111 HG -0.45 0.02 0.11 -0.04 1.64 1.29 1nr1E1 LEU 111 HD13 -0.10 -0.01 -0.01 -0.04 0.93 0.77 1nr1E1 LEU 111 HD23 -0.05 -0.03 0.00 -0.04 0.89 0.77 1nr1E1 ALA 112 H -0.02 0.73 -0.32 -0.55 8.40 8.25 1nr1E1 ALA 112 HA -0.01 0.26 0.24 -0.75 4.34 4.08 1nr1E1 ALA 112 HB3 0.06 0.02 -0.26 -0.04 1.41 1.19 1nr1E1 SER 113 H 0.02 0.30 -0.41 -0.55 8.46 7.83 1nr1E1 SER 113 HA -0.93 0.07 0.35 -0.75 4.49 3.23 1nr1E1 SER 113 HB2 0.15 0.12 0.22 -0.04 3.95 4.39 1nr1E1 SER 113 HB3 0.07 0.16 0.28 -0.04 3.93 4.39 1nr1E1 LEU 114 H 0.02 0.53 0.01 -0.55 8.37 8.39 1nr1E1 LEU 114 HA 0.23 -0.04 0.29 -0.75 4.35 4.08 1nr1E1 LEU 114 HB2 0.14 -0.04 0.12 -0.04 1.64 1.82 1nr1E1 LEU 114 HB3 0.04 0.19 0.14 -0.04 1.64 1.97 1nr1E1 LEU 114 HG 0.07 0.05 -0.13 -0.04 1.64 1.59 1nr1E1 LEU 114 HD13 0.29 -0.03 0.03 -0.04 0.93 1.18 1nr1E1 LEU 114 HD23 0.09 -0.03 -0.05 -0.04 0.89 0.86 1nr1E1 MET 115 H -0.08 0.45 -0.55 -0.55 8.47 7.75 1nr1E1 MET 115 HA -0.03 -0.07 0.38 -0.75 4.52 4.04 1nr1E1 MET 115 HB2 -0.06 0.21 0.42 -0.04 2.15 2.68 1nr1E1 MET 115 HB3 -0.05 0.02 0.13 -0.04 2.03 2.08 1nr1E1 MET 115 HG2 -0.03 0.03 0.19 -0.04 2.63 2.78 1nr1E1 MET 115 HG3 -0.04 0.20 0.21 -0.04 2.56 2.88 1nr1E1 MET 115 HE3 -0.02 0.01 -0.05 -0.04 2.10 2.00 1nr1E1 THR 116 H -0.25 0.48 0.17 -0.55 8.28 8.14 1nr1E1 THR 116 HA -0.04 0.12 0.36 -0.75 4.39 4.08 1nr1E1 THR 116 HB 0.04 0.04 0.15 -0.04 4.32 4.50 1nr1E1 THR 116 HG23 -0.04 -0.45 0.26 -0.04 1.22 0.96 1nr1E1 TYR 117 H -0.39 0.38 -0.21 -0.55 8.29 7.53 1nr1E1 TYR 117 HA 0.05 0.06 0.48 -0.75 4.56 4.39 1nr1E1 TYR 117 HB2 0.04 0.05 0.03 -0.04 3.06 3.14 1nr1E1 TYR 117 HB3 0.04 -0.08 0.03 -0.04 2.98 2.93 1nr1E1 TYR 117 HD2 0.20 -0.05 -0.12 -0.04 7.15 7.13 1nr1E1 TYR 117 HE2 0.24 0.01 -0.09 -0.04 6.85 6.97 1nr1E1 LYS 118 H 0.03 0.53 -0.09 -0.55 8.42 8.33 1nr1E1 LYS 118 HA -0.00 0.06 0.53 -0.75 4.32 4.15 1nr1E1 LYS 118 HB2 0.00 -0.11 0.15 -0.04 1.87 1.87 1nr1E1 LYS 118 HB3 -0.01 0.18 0.27 -0.04 1.79 2.20 1nr1E1 LYS 118 HG2 -0.01 -0.02 -0.26 -0.04 1.46 1.13 1nr1E1 LYS 118 HG3 -0.01 0.18 0.05 -0.04 1.46 1.64 1nr1E1 LYS 118 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.58 1nr1E1 LYS 118 HD3 -0.02 -0.11 -0.06 -0.04 1.68 1.45 1nr1E1 LYS 118 HE2 -0.02 0.10 -0.14 -0.04 2.99 2.89 1nr1E1 LYS 118 HE3 0.00 -0.05 -0.04 -0.04 2.99 2.86 1nr1E1 CYS 119 H -0.01 0.75 0.05 -0.55 8.50 8.74 1nr1E1 CYS 119 HA -0.04 -0.05 0.34 -0.75 4.58 4.08 1nr1E1 CYS 119 HB2 -0.01 0.12 0.11 -0.04 2.97 3.14 1nr1E1 CYS 119 HB3 -0.07 0.20 0.02 -0.04 2.97 3.07 1nr1E1 ALA 120 H 0.05 0.35 -0.35 -0.55 8.40 7.90 1nr1E1 ALA 120 HA 0.03 0.03 0.42 -0.75 4.34 4.08 1nr1E1 ALA 120 HB3 0.12 0.04 0.18 -0.04 1.41 1.71 1nr1E1 VAL 121 H 0.03 0.48 -0.09 -0.55 8.24 8.12 1nr1E1 VAL 121 HA -0.00 -0.02 0.27 -0.75 4.13 3.62 1nr1E1 VAL 121 HB 0.02 0.27 0.19 -0.04 2.12 2.56 1nr1E1 VAL 121 HG13 0.07 -0.04 -0.20 -0.04 0.97 0.75 1nr1E1 VAL 121 HG23 -0.05 0.03 -0.01 -0.04 0.95 0.87 1nr1E1 VAL 122 H 0.01 0.41 -0.30 -0.55 8.24 7.81 1nr1E1 VAL 122 HA 0.04 0.10 0.73 -0.75 4.13 4.24 1nr1E1 VAL 122 HB 0.03 -0.10 0.03 -0.04 2.12 2.04 1nr1E1 VAL 122 HG13 0.08 -0.00 -0.09 -0.04 0.97 0.91 1nr1E1 VAL 122 HG23 -0.04 0.03 -0.04 -0.04 0.95 0.86 1nr1E1 ASP 123 H -0.00 0.55 -0.58 -0.55 8.40 7.82 1nr1E1 ASP 123 HA -0.04 0.10 0.35 -0.75 4.63 4.29 1nr1E1 ASP 123 HB2 0.02 -0.07 -0.13 -0.04 2.71 2.49 1nr1E1 ASP 123 HB3 0.00 -0.06 0.13 -0.04 2.70 2.73 1nr1E1 VAL 124 H -0.14 0.87 -0.01 -0.55 8.24 8.42 1nr1E1 VAL 124 HA -0.60 0.15 0.88 -0.75 4.13 3.81 1nr1E1 VAL 124 HB -0.22 -0.08 0.10 -0.04 2.12 1.88 1nr1E1 VAL 124 HG13 -0.78 -0.03 -0.20 -0.04 0.97 -0.07 1nr1E1 VAL 124 HG23 -0.17 0.00 -0.18 -0.04 0.95 0.56 1nr1E1 PRO 125 HA -0.31 0.10 0.36 -0.51 4.44 4.08 1nr1E1 PRO 125 HB2 -0.23 0.01 0.14 -0.04 2.28 2.16 1nr1E1 PRO 125 HB3 -0.20 0.01 0.03 -0.04 2.02 1.82 1nr1E1 PRO 125 HG2 -0.63 0.03 0.05 -0.04 2.03 1.44 1nr1E1 PRO 125 HG3 -0.15 -0.00 0.05 -0.04 2.03 1.89 1nr1E1 PRO 125 HD2 -1.85 0.03 0.12 -0.04 3.68 1.93 1nr1E1 PRO 125 HD3 -0.52 0.20 0.13 -0.04 3.65 3.42 1nr1E1 PHE 126 H -0.25 0.65 0.18 -0.55 8.34 8.36 1nr1E1 PHE 126 HA -0.30 0.44 0.84 -0.75 4.62 4.85 1nr1E1 PHE 126 HB2 -0.24 -0.12 -0.13 -0.04 3.15 2.62 1nr1E1 PHE 126 HB3 -0.23 -0.02 -0.04 -0.04 3.06 2.73 1nr1E1 PHE 126 HD2 -0.36 0.12 -0.05 -0.04 7.28 6.96 1nr1E1 PHE 126 HE2 -0.88 -0.06 -0.11 -0.04 7.38 6.29 1nr1E1 PHE 126 HZ -0.61 -0.04 -0.06 -0.04 7.32 6.57 1nr1E1 GLY 127 H -0.05 0.62 0.17 -0.55 8.43 8.62 1nr1E1 GLY 127 HA2 0.05 -0.02 0.84 -0.51 4.01 4.37 1nr1E1 GLY 127 HA3 0.00 0.35 0.38 -0.51 4.01 4.23 1nr1E1 GLY 128 H 0.04 0.02 0.25 -0.55 8.43 8.19 1nr1E1 GLY 128 HA2 -0.04 0.12 0.55 -0.51 4.01 4.13 1nr1E1 GLY 128 HA3 -0.07 0.04 0.57 -0.51 4.01 4.05 1nr1E1 ALA 129 H -0.03 0.38 0.51 -0.55 8.40 8.71 1nr1E1 ALA 129 HA 0.04 0.18 0.82 -0.75 4.34 4.63 1nr1E1 ALA 129 HB3 -0.03 0.01 -0.31 -0.04 1.41 1.03 1nr1E1 LYS 130 H 0.07 0.47 0.23 -0.55 8.42 8.64 1nr1E1 LYS 130 HA 0.03 0.17 0.33 -0.75 4.32 4.09 1nr1E1 LYS 130 HB2 -0.00 0.35 0.17 -0.04 1.87 2.34 1nr1E1 LYS 130 HB3 0.01 -0.09 -0.12 -0.04 1.79 1.54 1nr1E1 LYS 130 HG2 -0.03 -0.12 -0.03 -0.04 1.46 1.24 1nr1E1 LYS 130 HG3 0.02 -0.03 -0.13 -0.04 1.46 1.27 1nr1E1 LYS 130 HD2 0.02 0.55 0.14 -0.04 1.69 2.36 1nr1E1 LYS 130 HD3 -0.01 -0.06 0.14 -0.04 1.68 1.72 1nr1E1 LYS 130 HE2 -0.00 -0.07 -0.12 -0.04 2.99 2.76 1nr1E1 LYS 130 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1nr1E1 ALA 131 H 0.08 0.75 0.41 -0.55 8.40 9.10 1nr1E1 ALA 131 HA 0.15 0.20 1.15 -0.75 4.34 5.08 1nr1E1 ALA 131 HB3 0.26 0.00 0.03 -0.04 1.41 1.66 1nr1E1 GLY 132 H 0.16 0.77 0.47 -0.55 8.43 9.29 1nr1E1 GLY 132 HA2 0.07 0.20 0.98 -0.51 4.01 4.75 1nr1E1 GLY 132 HA3 0.08 -0.07 0.32 -0.51 4.01 3.83 1nr1E1 VAL 133 H -0.02 0.62 0.33 -0.55 8.24 8.62 1nr1E1 VAL 133 HA -0.37 0.12 0.83 -0.75 4.13 3.95 1nr1E1 VAL 133 HB -0.35 -0.02 0.07 -0.04 2.12 1.78 1nr1E1 VAL 133 HG13 -0.52 -0.01 -0.31 -0.04 0.97 0.09 1nr1E1 VAL 133 HG23 -0.97 -0.01 -0.27 -0.04 0.95 -0.33 1nr1E1 LYS 134 H -0.28 0.69 0.26 -0.55 8.42 8.55 1nr1E1 LYS 134 HA -0.05 0.01 0.46 -0.75 4.32 3.98 1nr1E1 LYS 134 HB2 -0.08 0.08 0.15 -0.04 1.87 1.98 1nr1E1 LYS 134 HB3 -0.14 -0.02 0.26 -0.04 1.79 1.86 1nr1E1 LYS 134 HG2 -0.03 -0.05 -0.08 -0.04 1.46 1.26 1nr1E1 LYS 134 HG3 -0.01 -0.14 0.01 -0.04 1.46 1.28 1nr1E1 LYS 134 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 1nr1E1 LYS 134 HD3 0.02 0.06 0.01 -0.04 1.68 1.72 1nr1E1 LYS 134 HE2 0.06 -0.08 -0.21 -0.04 2.99 2.72 1nr1E1 LYS 134 HE3 0.09 0.03 0.00 -0.04 2.99 3.07 1nr1E1 ILE 135 H -0.04 0.14 -0.05 -0.55 8.25 7.74 1nr1E1 ILE 135 HA -0.03 0.08 0.33 -0.75 4.18 3.81 1nr1E1 ILE 135 HB -0.34 0.07 -0.77 -0.04 1.89 0.81 1nr1E1 ILE 135 HG12 -0.62 0.00 -0.12 -0.04 1.49 0.71 1nr1E1 ILE 135 HG13 -0.57 -0.05 -0.14 -0.04 1.21 0.41 1nr1E1 ILE 135 HG23 -0.36 -0.04 -0.39 -0.04 0.93 0.11 1nr1E1 ILE 135 HD13 0.03 0.03 0.08 -0.04 0.88 0.98 1nr1E1 ASN 136 H 0.23 0.28 0.04 -0.55 8.53 8.53 1nr1E1 ASN 136 HA 0.09 0.25 0.96 -0.75 4.76 5.30 1nr1E1 ASN 136 HB2 0.08 0.04 0.08 -0.04 2.88 3.04 1nr1E1 ASN 136 HB3 0.13 0.02 0.24 -0.04 2.79 3.14 1nr1E1 ASN 136 HD21 0.04 0.06 0.05 -0.04 7.03 7.14 1nr1E1 ASN 136 HD22 0.04 0.04 0.06 -0.04 7.74 7.84 1nr1E1 PRO 137 HA 0.18 0.06 0.29 -0.51 4.44 4.45 1nr1E1 PRO 137 HB2 0.13 0.03 0.03 -0.04 2.28 2.43 1nr1E1 PRO 137 HB3 0.19 0.02 0.14 -0.04 2.02 2.33 1nr1E1 PRO 137 HG2 0.16 0.13 0.21 -0.04 2.03 2.49 1nr1E1 PRO 137 HG3 0.28 -0.03 0.04 -0.04 2.03 2.28 1nr1E1 PRO 137 HD2 0.11 0.06 0.23 -0.04 3.68 4.04 1nr1E1 PRO 137 HD3 0.11 0.35 0.14 -0.04 3.65 4.21 1nr1E1 LYS 138 H 0.13 -0.10 -0.90 -0.55 8.42 7.01 1nr1E1 LYS 138 HA 0.08 0.20 0.75 -0.75 4.32 4.59 1nr1E1 LYS 138 HB2 0.05 -0.02 0.05 -0.04 1.87 1.91 1nr1E1 LYS 138 HB3 0.04 0.04 0.07 -0.04 1.79 1.90 1nr1E1 LYS 138 HG2 0.07 -0.07 0.00 -0.04 1.46 1.42 1nr1E1 LYS 138 HG3 0.05 0.03 0.02 -0.04 1.46 1.52 1nr1E1 LYS 138 HD2 0.05 0.04 -0.01 -0.04 1.69 1.72 1nr1E1 LYS 138 HD3 0.08 0.01 -0.37 -0.04 1.68 1.36 1nr1E1 LYS 138 HE2 0.05 0.04 -0.02 -0.04 2.99 3.02 1nr1E1 LYS 138 HE3 0.06 -0.02 0.01 -0.04 2.99 3.00 1nr1E1 ASN 139 H 0.09 0.21 0.00 -0.55 8.53 8.29 1nr1E1 ASN 139 HA -0.10 0.15 0.59 -0.75 4.76 4.64 1nr1E1 ASN 139 HB2 -0.33 0.01 0.21 -0.04 2.88 2.72 1nr1E1 ASN 139 HB3 -0.21 0.02 0.18 -0.04 2.79 2.73 1nr1E1 ASN 139 HD21 0.01 -0.01 0.06 -0.04 7.03 7.05 1nr1E1 ASN 139 HD22 -0.01 0.01 0.09 -0.04 7.74 7.79 1nr1E1 TYR 140 H 0.08 0.48 -0.76 -0.55 8.29 7.54 1nr1E1 TYR 140 HA -0.01 0.03 0.65 -0.75 4.56 4.48 1nr1E1 TYR 140 HB2 0.03 0.03 -0.18 -0.04 3.06 2.90 1nr1E1 TYR 140 HB3 0.01 -0.05 -0.15 -0.04 2.98 2.75 1nr1E1 TYR 140 HD2 -0.01 0.07 -0.16 -0.04 7.15 7.01 1nr1E1 TYR 140 HE2 -0.03 -0.15 -0.03 -0.04 6.85 6.59 1nr1E1 THR 141 H 0.08 0.06 0.14 -0.55 8.28 8.01 1nr1E1 THR 141 HA 0.06 0.23 0.52 -0.75 4.39 4.45 1nr1E1 THR 141 HB 0.02 0.15 0.14 -0.04 4.32 4.59 1nr1E1 THR 141 HG23 0.02 -0.11 0.12 -0.04 1.22 1.21 1nr1E1 ASP 142 H 0.08 0.23 0.20 -0.55 8.40 8.36 1nr1E1 ASP 142 HA 0.20 0.13 0.34 -0.75 4.63 4.55 1nr1E1 ASP 142 HB2 0.10 -0.04 0.12 -0.04 2.71 2.85 1nr1E1 ASP 142 HB3 0.22 0.04 -0.01 -0.04 2.70 2.91 1nr1E1 ASN 143 H 0.03 0.10 -0.15 -0.55 8.53 7.96 1nr1E1 ASN 143 HA -0.11 0.11 0.40 -0.75 4.76 4.41 1nr1E1 ASN 143 HB2 -0.02 0.02 0.09 -0.04 2.88 2.93 1nr1E1 ASN 143 HB3 -0.03 -0.06 0.00 -0.04 2.79 2.66 1nr1E1 ASN 143 HD21 -0.08 0.08 0.01 -0.04 7.03 7.00 1nr1E1 ASN 143 HD22 -0.08 -0.04 0.05 -0.04 7.74 7.63 1nr1E1 GLU 144 H 0.02 0.08 -0.32 -0.55 8.60 7.84 1nr1E1 GLU 144 HA -0.03 0.11 0.45 -0.75 4.29 4.06 1nr1E1 GLU 144 HB2 0.13 0.06 0.16 -0.04 2.09 2.39 1nr1E1 GLU 144 HB3 0.21 0.07 -0.06 -0.04 1.99 2.16 1nr1E1 GLU 144 HG2 0.05 0.08 0.02 -0.04 2.34 2.45 1nr1E1 GLU 144 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 1nr1E1 LEU 145 H 0.06 0.48 -0.24 -0.55 8.37 8.12 1nr1E1 LEU 145 HA 0.00 0.02 0.33 -0.75 4.35 3.95 1nr1E1 LEU 145 HB2 0.28 0.16 0.14 -0.04 1.64 2.18 1nr1E1 LEU 145 HB3 0.52 -0.06 -0.10 -0.04 1.64 1.96 1nr1E1 LEU 145 HG 0.19 0.08 -0.21 -0.04 1.64 1.65 1nr1E1 LEU 145 HD13 0.24 0.01 -0.02 -0.04 0.93 1.12 1nr1E1 LEU 145 HD23 0.10 -0.02 -0.08 -0.04 0.89 0.85 1nr1E1 GLU 146 H -0.40 0.52 -0.13 -0.55 8.60 8.04 1nr1E1 GLU 146 HA -1.79 0.01 0.39 -0.75 4.29 2.15 1nr1E1 GLU 146 HB2 -1.49 0.00 0.07 -0.04 2.09 0.64 1nr1E1 GLU 146 HB3 -0.61 0.10 0.13 -0.04 1.99 1.56 1nr1E1 GLU 146 HG2 -0.64 0.04 -0.19 -0.04 2.34 1.50 1nr1E1 GLU 146 HG3 -1.75 -0.03 -0.03 -0.04 2.34 0.49 1nr1E1 LYS 147 H -0.26 0.41 -0.24 -0.55 8.42 7.77 1nr1E1 LYS 147 HA -0.17 0.03 0.30 -0.75 4.32 3.73 1nr1E1 LYS 147 HB2 -0.10 0.11 0.11 -0.04 1.87 1.95 1nr1E1 LYS 147 HB3 -0.08 -0.04 0.01 -0.04 1.79 1.63 1nr1E1 LYS 147 HG2 -0.15 -0.05 0.04 -0.04 1.46 1.26 1nr1E1 LYS 147 HG3 -0.13 0.28 0.09 -0.04 1.46 1.65 1nr1E1 LYS 147 HD2 -0.07 -0.02 0.01 -0.04 1.69 1.57 1nr1E1 LYS 147 HD3 -0.09 0.00 -0.02 -0.04 1.68 1.53 1nr1E1 LYS 147 HE2 -0.08 -0.10 -0.12 -0.04 2.99 2.65 1nr1E1 LYS 147 HE3 -0.11 0.06 -0.00 -0.04 2.99 2.89 1nr1E1 ILE 148 H -0.11 0.47 -0.26 -0.55 8.25 7.81 1nr1E1 ILE 148 HA -0.07 0.05 0.39 -0.75 4.18 3.80 1nr1E1 ILE 148 HB -0.13 0.08 0.05 -0.04 1.89 1.85 1nr1E1 ILE 148 HG12 -0.05 -0.03 -0.09 -0.04 1.49 1.28 1nr1E1 ILE 148 HG13 -0.10 0.31 0.03 -0.04 1.21 1.41 1nr1E1 ILE 148 HG23 -0.09 -0.02 -0.20 -0.04 0.93 0.59 1nr1E1 ILE 148 HD13 -0.50 -0.04 -0.17 -0.04 0.88 0.12 1nr1E1 THR 149 H 0.05 0.61 -0.13 -0.55 8.28 8.26 1nr1E1 THR 149 HA 0.24 0.02 0.21 -0.75 4.39 4.10 1nr1E1 THR 149 HB 0.40 -0.05 0.02 -0.04 4.32 4.64 1nr1E1 THR 149 HG23 0.63 0.07 -0.00 -0.04 1.22 1.87 1nr1E1 ARG 150 H -0.06 0.42 -0.37 -0.55 8.46 7.90 1nr1E1 ARG 150 HA 0.05 0.13 0.62 -0.75 4.34 4.38 1nr1E1 ARG 150 HB2 -0.09 0.03 -0.01 -0.04 1.90 1.79 1nr1E1 ARG 150 HB3 -0.04 -0.01 0.01 -0.04 1.80 1.72 1nr1E1 ARG 150 HG2 -0.02 -0.06 -0.17 -0.04 1.67 1.38 1nr1E1 ARG 150 HG3 -0.18 0.65 0.04 -0.04 1.67 2.15 1nr1E1 ARG 150 HD2 -0.38 -0.11 -0.17 -0.04 3.22 2.51 1nr1E1 ARG 150 HD3 -0.17 -0.01 -0.12 -0.04 3.22 2.89 1nr1E1 ARG 151 H -0.14 0.48 -0.06 -0.55 8.46 8.19 1nr1E1 ARG 151 HA -0.15 0.03 0.40 -0.75 4.34 3.87 1nr1E1 ARG 151 HB2 -0.62 -0.04 0.13 -0.04 1.90 1.33 1nr1E1 ARG 151 HB3 -0.30 -0.00 0.06 -0.04 1.80 1.51 1nr1E1 ARG 151 HG2 -0.11 -0.13 0.12 -0.04 1.67 1.50 1nr1E1 ARG 151 HG3 -0.14 0.42 0.17 -0.04 1.67 2.08 1nr1E1 ARG 151 HD2 0.00 0.33 0.16 -0.04 3.22 3.67 1nr1E1 ARG 151 HD3 -0.03 -0.05 0.06 -0.04 3.22 3.17 1nr1E1 PHE 152 H -0.33 0.57 -0.12 -0.55 8.34 7.92 1nr1E1 PHE 152 HA -0.44 -0.05 0.17 -0.75 4.62 3.55 1nr1E1 PHE 152 HB2 -0.16 0.10 0.02 -0.04 3.15 3.07 1nr1E1 PHE 152 HB3 -0.03 0.02 -0.02 -0.04 3.06 2.99 1nr1E1 PHE 152 HD2 0.29 -0.00 -0.14 -0.04 7.28 7.39 1nr1E1 PHE 152 HE2 0.10 -0.03 -0.20 -0.04 7.38 7.21 1nr1E1 PHE 152 HZ 0.07 0.02 -0.25 -0.04 7.32 7.12 1nr1E1 THR 153 H 0.07 0.41 -0.44 -0.55 8.28 7.78 1nr1E1 THR 153 HA -0.13 -0.03 0.29 -0.75 4.39 3.77 1nr1E1 THR 153 HB 0.04 0.10 0.17 -0.04 4.32 4.59 1nr1E1 THR 153 HG23 0.10 0.00 -0.19 -0.04 1.22 1.09 1nr1E1 MET 154 H -0.04 0.69 -0.04 -0.55 8.47 8.53 1nr1E1 MET 154 HA -0.02 -0.08 0.32 -0.75 4.52 3.99 1nr1E1 MET 154 HB2 -0.09 0.29 0.27 -0.04 2.15 2.58 1nr1E1 MET 154 HB3 -0.05 -0.08 -0.02 -0.04 2.03 1.84 1nr1E1 MET 154 HG2 -0.05 0.26 0.05 -0.04 2.63 2.85 1nr1E1 MET 154 HG3 -0.06 -0.10 -0.02 -0.04 2.56 2.34 1nr1E1 MET 154 HE3 -0.04 -0.01 -0.00 -0.04 2.10 2.01 1nr1E1 GLU 155 H -0.12 0.56 -0.35 -0.55 8.60 8.14 1nr1E1 GLU 155 HA -0.03 -0.02 0.41 -0.75 4.29 3.90 1nr1E1 GLU 155 HB2 -0.12 0.16 0.11 -0.04 2.09 2.21 1nr1E1 GLU 155 HB3 -0.01 -0.07 -0.04 -0.04 1.99 1.83 1nr1E1 GLU 155 HG2 -0.12 0.14 -0.14 -0.04 2.34 2.18 1nr1E1 GLU 155 HG3 0.12 -0.10 -0.09 -0.04 2.34 2.23 1nr1E1 LEU 156 H -0.26 0.64 0.09 -0.55 8.37 8.29 1nr1E1 LEU 156 HA -0.07 -0.04 0.23 -0.75 4.35 3.72 1nr1E1 LEU 156 HB2 -0.24 0.13 0.10 -0.04 1.64 1.59 1nr1E1 LEU 156 HB3 -0.06 -0.03 -0.29 -0.04 1.64 1.22 1nr1E1 LEU 156 HG -0.19 0.00 -0.10 -0.04 1.64 1.32 1nr1E1 LEU 156 HD13 -0.79 0.06 -0.09 -0.04 0.93 0.07 1nr1E1 LEU 156 HD23 -0.64 -0.02 -0.21 -0.04 0.89 -0.02 1nr1E1 ALA 157 H -0.00 0.70 -0.46 -0.55 8.40 8.09 1nr1E1 ALA 157 HA 0.10 0.05 0.50 -0.75 4.34 4.23 1nr1E1 ALA 157 HB3 0.16 0.01 0.02 -0.04 1.41 1.55 1nr1E1 LYS 158 H 0.02 0.62 -0.05 -0.55 8.42 8.45 1nr1E1 LYS 158 HA 0.03 0.08 0.67 -0.75 4.32 4.34 1nr1E1 LYS 158 HB2 0.01 0.08 0.22 -0.04 1.87 2.14 1nr1E1 LYS 158 HB3 0.02 -0.07 0.08 -0.04 1.79 1.78 1nr1E1 LYS 158 HG2 0.01 -0.04 0.06 -0.04 1.46 1.45 1nr1E1 LYS 158 HG3 -0.00 0.16 0.07 -0.04 1.46 1.64 1nr1E1 LYS 158 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.63 1nr1E1 LYS 158 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1nr1E1 LYS 158 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 1nr1E1 LYS 158 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1nr1E1 LYS 159 H 0.07 0.35 -0.17 -0.55 8.42 8.12 1nr1E1 LYS 159 HA 0.08 0.17 0.73 -0.75 4.32 4.55 1nr1E1 LYS 159 HB2 0.07 0.01 -0.03 -0.04 1.87 1.88 1nr1E1 LYS 159 HB3 0.10 -0.02 0.10 -0.04 1.79 1.93 1nr1E1 LYS 159 HG2 0.02 0.03 -0.08 -0.04 1.46 1.39 1nr1E1 LYS 159 HG3 -0.00 -0.05 -0.05 -0.04 1.46 1.31 1nr1E1 LYS 159 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.66 1nr1E1 LYS 159 HD3 0.04 0.14 -0.38 -0.04 1.68 1.44 1nr1E1 LYS 159 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.88 1nr1E1 LYS 159 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1nr1E1 GLY 160 H 0.08 0.21 -0.42 -0.55 8.43 7.75 1nr1E1 GLY 160 HA2 -0.04 0.00 0.25 -0.51 4.01 3.72 1nr1E1 GLY 160 HA3 -0.08 0.06 0.40 -0.51 4.01 3.88 1nr1E1 PHE 161 H 0.13 0.67 0.07 -0.55 8.34 8.66 1nr1E1 PHE 161 HA -0.08 0.22 0.80 -0.75 4.62 4.81 1nr1E1 PHE 161 HB2 -0.09 -0.00 -0.02 -0.04 3.15 2.99 1nr1E1 PHE 161 HB3 -0.08 -0.11 0.04 -0.04 3.06 2.87 1nr1E1 PHE 161 HD2 -0.04 -0.06 -0.49 -0.04 7.28 6.65 1nr1E1 PHE 161 HE2 -0.02 0.03 -0.14 -0.04 7.38 7.21 1nr1E1 PHE 161 HZ -0.01 -0.10 -0.20 -0.04 7.32 6.96 1nr1E1 ILE 162 H -0.03 0.24 -0.11 -0.55 8.25 7.79 1nr1E1 ILE 162 HA -0.12 0.29 0.45 -0.75 4.18 4.04 1nr1E1 ILE 162 HB -0.06 0.05 -0.14 -0.04 1.89 1.70 1nr1E1 ILE 162 HG12 -0.38 -0.05 -0.21 -0.04 1.49 0.81 1nr1E1 ILE 162 HG13 -0.18 0.27 0.08 -0.04 1.21 1.34 1nr1E1 ILE 162 HG23 0.03 -0.04 -0.27 -0.04 0.93 0.60 1nr1E1 ILE 162 HD13 -0.05 -0.05 -0.15 -0.04 0.88 0.59 1nr1E1 GLY 163 H -0.19 1.34 0.38 -0.55 8.43 9.41 1nr1E1 GLY 163 HA2 -0.31 0.10 0.43 -0.51 4.01 3.73 1nr1E1 GLY 163 HA3 -0.07 0.00 0.39 -0.51 4.01 3.82 1nr1E1 PRO 164 HA 0.19 0.26 0.26 -0.51 4.44 4.64 1nr1E1 PRO 164 HB2 0.20 0.05 -0.15 -0.04 2.28 2.34 1nr1E1 PRO 164 HB3 0.12 0.02 -0.27 -0.04 2.02 1.84 1nr1E1 PRO 164 HG2 0.11 -0.01 -0.05 -0.04 2.03 2.04 1nr1E1 PRO 164 HG3 0.11 -0.02 -0.23 -0.04 2.03 1.84 1nr1E1 PRO 164 HD2 0.04 0.09 0.16 -0.04 3.68 3.93 1nr1E1 PRO 164 HD3 -0.20 0.16 0.07 -0.04 3.65 3.64 1nr1E1 GLY 165 H 0.07 0.03 -0.34 -0.55 8.43 7.65 1nr1E1 GLY 165 HA2 0.21 0.26 0.69 -0.51 4.01 4.66 1nr1E1 GLY 165 HA3 0.11 -0.04 0.18 -0.51 4.01 3.75 1nr1E1 ILE 166 H -0.03 0.10 -0.62 -0.55 8.25 7.14 1nr1E1 ILE 166 HA -0.09 0.26 0.74 -0.75 4.18 4.34 1nr1E1 ILE 166 HB -0.08 -0.15 -0.04 -0.04 1.89 1.58 1nr1E1 ILE 166 HG12 -0.06 0.11 -0.14 -0.04 1.49 1.36 1nr1E1 ILE 166 HG13 -0.02 -0.14 -0.28 -0.04 1.21 0.73 1nr1E1 ILE 166 HG23 -0.18 -0.00 -0.25 -0.04 0.93 0.45 1nr1E1 ILE 166 HD13 -0.04 0.01 -0.07 -0.04 0.88 0.74 1nr1E1 ASP 167 H -0.15 0.10 0.11 -0.55 8.40 7.92 1nr1E1 ASP 167 HA -0.23 0.27 0.96 -0.75 4.63 4.88 1nr1E1 ASP 167 HB2 -0.23 -0.03 -0.43 -0.04 2.71 1.98 1nr1E1 ASP 167 HB3 -0.15 -0.03 -0.65 -0.04 2.70 1.83 1nr1E1 VAL 168 H -0.32 0.87 0.25 -0.55 8.24 8.49 1nr1E1 VAL 168 HA -0.17 0.45 1.05 -0.75 4.13 4.71 1nr1E1 VAL 168 HB -0.56 -0.11 0.08 -0.04 2.12 1.49 1nr1E1 VAL 168 HG13 -0.07 -0.01 -0.52 -0.04 0.97 0.33 1nr1E1 VAL 168 HG23 -0.26 -0.02 -0.27 -0.04 0.95 0.37 1nr1E1 PRO 169 HA -0.07 0.45 0.54 -0.51 4.44 4.85 1nr1E1 PRO 169 HB2 -0.01 -0.09 -0.07 -0.04 2.28 2.08 1nr1E1 PRO 169 HB3 0.02 -0.04 0.08 -0.04 2.02 2.04 1nr1E1 PRO 169 HG2 -0.02 -0.04 -0.02 -0.04 2.03 1.91 1nr1E1 PRO 169 HG3 -0.03 0.11 -0.03 -0.04 2.03 2.05 1nr1E1 PRO 169 HD2 -0.09 0.13 0.20 -0.04 3.68 3.89 1nr1E1 PRO 169 HD3 -0.12 0.25 0.06 -0.04 3.65 3.79 1nr1E1 ALA 170 H -0.02 0.31 0.25 -0.55 8.40 8.39 1nr1E1 ALA 170 HA -0.04 0.33 0.51 -0.75 4.34 4.39 1nr1E1 ALA 170 HB3 -0.05 -0.00 -0.20 -0.04 1.41 1.13 1nr1E1 PRO 171 HA -0.09 0.12 0.44 -0.51 4.44 4.40 1nr1E1 PRO 171 HB2 -0.07 0.02 -0.06 -0.04 2.28 2.13 1nr1E1 PRO 171 HB3 -0.10 -0.04 -0.21 -0.04 2.02 1.63 1nr1E1 PRO 171 HG2 -0.05 -0.02 -0.01 -0.04 2.03 1.91 1nr1E1 PRO 171 HG3 -0.06 0.10 -0.05 -0.04 2.03 1.97 1nr1E1 PRO 171 HD2 -0.04 0.06 0.03 -0.04 3.68 3.69 1nr1E1 PRO 171 HD3 -0.04 0.32 0.13 -0.04 3.65 4.02 1nr1E1 ASP 172 H -0.09 0.12 -0.00 -0.55 8.40 7.88 1nr1E1 ASP 172 HA -0.03 0.04 0.45 -0.75 4.63 4.33 1nr1E1 ASP 172 HB2 -0.03 0.22 -0.14 -0.04 2.71 2.73 1nr1E1 ASP 172 HB3 -0.04 0.12 -0.03 -0.04 2.70 2.72 1nr1E1 MET 173 H -0.03 0.16 0.13 -0.55 8.47 8.18 1nr1E1 MET 173 HA -0.02 0.03 0.46 -0.75 4.52 4.23 1nr1E1 MET 173 HB2 0.01 0.02 -0.03 -0.04 2.15 2.10 1nr1E1 MET 173 HB3 0.01 0.04 0.03 -0.04 2.03 2.06 1nr1E1 MET 173 HG2 0.00 -0.04 -0.00 -0.04 2.63 2.55 1nr1E1 MET 173 HG3 0.02 0.03 -0.01 -0.04 2.56 2.56 1nr1E1 MET 173 HE3 0.02 -0.00 0.03 -0.04 2.10 2.11 1nr1E1 SER 174 H -0.02 0.60 0.84 -0.55 8.46 9.34 1nr1E1 SER 174 HA 0.01 0.06 0.65 -0.75 4.49 4.46 1nr1E1 SER 174 HB2 0.07 0.17 0.28 -0.04 3.95 4.43 1nr1E1 SER 174 HB3 0.04 -0.01 0.22 -0.04 3.93 4.14 1nr1E1 THR 175 H -0.12 0.17 -0.28 -0.55 8.28 7.50 1nr1E1 THR 175 HA -0.19 0.25 0.94 -0.75 4.39 4.63 1nr1E1 THR 175 HB -0.30 -0.07 0.11 -0.04 4.32 4.02 1nr1E1 THR 175 HG23 -0.95 0.00 -0.16 -0.04 1.22 0.07 1nr1E1 GLY 176 H -0.20 0.10 0.14 -0.55 8.43 7.93 1nr1E1 GLY 176 HA2 -0.10 0.20 0.66 -0.51 4.01 4.25 1nr1E1 GLY 176 HA3 -0.12 0.06 0.32 -0.51 4.01 3.76 1nr1E1 GLU 177 H -0.11 0.19 0.13 -0.55 8.60 8.27 1nr1E1 GLU 177 HA -0.12 0.25 0.31 -0.75 4.29 3.97 1nr1E1 GLU 177 HB2 -0.10 -0.03 -0.03 -0.04 2.09 1.89 1nr1E1 GLU 177 HB3 -0.07 0.25 0.07 -0.04 1.99 2.20 1nr1E1 GLU 177 HG2 -0.07 -0.01 0.11 -0.04 2.34 2.33 1nr1E1 GLU 177 HG3 -0.12 -0.09 0.05 -0.04 2.34 2.13 1nr1E1 ARG 178 H -0.28 -0.01 -0.42 -0.55 8.46 7.20 1nr1E1 ARG 178 HA -0.54 0.13 0.38 -0.75 4.34 3.55 1nr1E1 ARG 178 HB2 -0.55 -0.15 0.08 -0.04 1.90 1.24 1nr1E1 ARG 178 HB3 -1.27 0.09 -0.06 -0.04 1.80 0.52 1nr1E1 ARG 178 HG2 -0.27 0.05 -0.01 -0.04 1.67 1.40 1nr1E1 ARG 178 HG3 -0.22 -0.05 0.00 -0.04 1.67 1.37 1nr1E1 ARG 178 HD2 -0.11 0.03 -0.02 -0.04 3.22 3.07 1nr1E1 ARG 178 HD3 -0.07 0.04 -0.01 -0.04 3.22 3.14 1nr1E1 GLU 179 H -0.55 -0.00 -0.06 -0.55 8.60 7.43 1nr1E1 GLU 179 HA -0.15 0.06 0.28 -0.75 4.29 3.73 1nr1E1 GLU 179 HB2 -0.22 0.02 0.14 -0.04 2.09 1.98 1nr1E1 GLU 179 HB3 -0.07 0.11 -0.07 -0.04 1.99 1.91 1nr1E1 GLU 179 HG2 -0.36 0.03 0.03 -0.04 2.34 2.00 1nr1E1 GLU 179 HG3 0.16 0.08 -0.00 -0.04 2.34 2.54 1nr1E1 MET 180 H -0.17 0.36 -0.32 -0.55 8.47 7.79 1nr1E1 MET 180 HA -0.01 0.04 0.18 -0.75 4.52 3.98 1nr1E1 MET 180 HB2 -0.10 -0.02 -0.16 -0.04 2.15 1.83 1nr1E1 MET 180 HB3 -0.05 0.02 -0.38 -0.04 2.03 1.59 1nr1E1 MET 180 HG2 -0.03 0.31 -0.34 -0.04 2.63 2.53 1nr1E1 MET 180 HG3 -0.02 0.00 -0.27 -0.04 2.56 2.23 1nr1E1 MET 180 HE3 -0.04 -0.02 -0.30 -0.04 2.10 1.70 1nr1E1 SER 181 H -0.14 0.53 -0.11 -0.55 8.46 8.19 1nr1E1 SER 181 HA 0.02 0.02 0.35 -0.75 4.49 4.12 1nr1E1 SER 181 HB2 -0.05 -0.09 0.17 -0.04 3.95 3.93 1nr1E1 SER 181 HB3 -0.20 0.15 0.22 -0.04 3.93 4.05 1nr1E1 TRP 182 H 0.00 0.54 -0.44 -0.55 7.97 7.52 1nr1E1 TRP 182 HA 0.02 -0.00 0.40 -0.75 4.62 4.29 1nr1E1 TRP 182 HB2 0.04 0.21 0.10 -0.04 3.23 3.53 1nr1E1 TRP 182 HB3 0.03 -0.05 -0.08 -0.04 3.23 3.09 1nr1E1 TRP 182 HD1 0.02 0.03 -0.12 -0.04 7.22 7.11 1nr1E1 TRP 182 HE1 0.02 -0.02 -0.08 -0.04 10.20 10.08 1nr1E1 TRP 182 HE3 0.06 0.07 -0.07 -0.04 7.59 7.61 1nr1E1 TRP 182 HZ2 0.02 -0.01 -0.08 -0.04 7.44 7.33 1nr1E1 TRP 182 HZ3 0.08 0.02 -0.34 -0.04 7.13 6.84 1nr1E1 TRP 182 HH2 0.04 -0.01 -0.06 -0.04 7.19 7.12 1nr1E1 ILE 183 H 0.21 0.55 0.01 -0.55 8.25 8.47 1nr1E1 ILE 183 HA 0.16 -0.02 0.28 -0.75 4.18 3.84 1nr1E1 ILE 183 HB 0.07 0.07 0.07 -0.04 1.89 2.07 1nr1E1 ILE 183 HG12 0.21 -0.02 -0.05 -0.04 1.49 1.60 1nr1E1 ILE 183 HG13 0.13 0.16 -0.22 -0.04 1.21 1.24 1nr1E1 ILE 183 HG23 0.07 -0.01 -0.15 -0.04 0.93 0.80 1nr1E1 ILE 183 HD13 0.13 -0.03 -0.16 -0.04 0.88 0.78 1nr1E1 ALA 184 H 0.07 0.75 -0.08 -0.55 8.40 8.60 1nr1E1 ALA 184 HA 0.04 0.01 0.26 -0.75 4.34 3.90 1nr1E1 ALA 184 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 1nr1E1 ASP 185 H 0.09 0.53 -0.24 -0.55 8.40 8.23 1nr1E1 ASP 185 HA -0.01 -0.02 0.31 -0.75 4.63 4.15 1nr1E1 ASP 185 HB2 0.11 0.06 0.16 -0.04 2.71 3.00 1nr1E1 ASP 185 HB3 0.14 0.03 0.19 -0.04 2.70 3.02 1nr1E1 THR 186 H 0.10 0.93 0.03 -0.55 8.28 8.79 1nr1E1 THR 186 HA 0.00 -0.03 0.36 -0.75 4.39 3.97 1nr1E1 THR 186 HB 0.07 0.08 0.14 -0.04 4.32 4.57 1nr1E1 THR 186 HG23 -0.01 0.00 -0.09 -0.04 1.22 1.07 1nr1E1 TYR 187 H 0.14 0.70 -0.16 -0.55 8.29 8.42 1nr1E1 TYR 187 HA -0.02 -0.11 0.41 -0.75 4.56 4.08 1nr1E1 TYR 187 HB2 -0.01 -0.06 0.02 -0.04 3.06 2.97 1nr1E1 TYR 187 HB3 -0.04 0.30 0.12 -0.04 2.98 3.31 1nr1E1 TYR 187 HD2 -0.03 0.08 -0.13 -0.04 7.15 7.03 1nr1E1 TYR 187 HE2 0.00 0.04 0.03 -0.04 6.85 6.89 1nr1E1 ALA 188 H -0.02 0.52 -0.14 -0.55 8.40 8.21 1nr1E1 ALA 188 HA -0.12 0.11 0.38 -0.75 4.34 3.95 1nr1E1 ALA 188 HB3 -0.25 -0.00 -0.05 -0.04 1.41 1.07 1nr1E1 SER 189 H -0.06 0.51 -0.19 -0.55 8.46 8.17 1nr1E1 SER 189 HA 0.00 0.13 0.71 -0.75 4.49 4.58 1nr1E1 SER 189 HB2 -0.03 -0.07 0.03 -0.04 3.95 3.83 1nr1E1 SER 189 HB3 -0.00 -0.07 0.07 -0.04 3.93 3.88 1nr1E1 THR 190 H -0.15 0.15 -0.50 -0.55 8.28 7.23 1nr1E1 THR 190 HA -0.10 0.13 0.74 -0.75 4.39 4.40 1nr1E1 THR 190 HB -0.13 0.26 0.22 -0.04 4.32 4.63 1nr1E1 THR 190 HG23 -0.09 -0.22 0.13 -0.04 1.22 1.00 1nr1E1 ILE 191 H -0.18 0.15 0.15 -0.55 8.25 7.81 1nr1E1 ILE 191 HA -0.08 0.03 0.37 -0.75 4.18 3.75 1nr1E1 ILE 191 HB -0.17 -0.02 0.15 -0.04 1.89 1.81 1nr1E1 ILE 191 HG12 -0.02 0.01 0.06 -0.04 1.49 1.51 1nr1E1 ILE 191 HG13 -0.05 -0.08 0.06 -0.04 1.21 1.10 1nr1E1 ILE 191 HG23 -0.01 0.04 -0.04 -0.04 0.93 0.88 1nr1E1 ILE 191 HD13 -0.00 0.03 -0.10 -0.04 0.88 0.76 1nr1E1 GLY 192 H -0.66 0.47 -0.24 -0.55 8.43 7.46 1nr1E1 GLY 192 HA2 -0.13 0.05 0.67 -0.51 4.01 4.09 1nr1E1 GLY 192 HA3 -0.62 0.02 0.35 -0.51 4.01 3.25 1nr1E1 HIS 193 H -0.07 0.50 -0.34 -0.55 8.41 7.95 1nr1E1 HIS 193 HA -0.15 0.36 0.43 -0.75 4.63 4.53 1nr1E1 HIS 193 HB2 -0.23 0.08 -0.08 -0.04 3.26 2.99 1nr1E1 HIS 193 HB3 -0.36 -0.02 0.07 -0.04 3.20 2.85 1nr1E1 HIS 193 HD2 -0.16 0.05 0.06 -0.04 6.97 6.87 1nr1E1 HIS 193 HE1 -0.32 -0.05 -0.05 -0.04 7.75 7.28 1nr1E1 TYR 194 H 0.04 0.14 -0.15 -0.55 8.29 7.77 1nr1E1 TYR 194 HA -0.22 0.18 0.61 -0.75 4.56 4.38 1nr1E1 TYR 194 HB2 0.01 0.03 0.07 -0.04 3.06 3.14 1nr1E1 TYR 194 HB3 -0.01 -0.02 0.16 -0.04 2.98 3.06 1nr1E1 TYR 194 HD2 0.02 0.04 0.01 -0.04 7.15 7.17 1nr1E1 TYR 194 HE2 0.10 -0.01 -0.01 -0.04 6.85 6.89 1nr1E1 ASP 195 H 0.02 0.46 -0.53 -0.55 8.40 7.80 1nr1E1 ASP 195 HA 0.08 0.11 0.86 -0.75 4.63 4.92 1nr1E1 ASP 195 HB2 0.12 0.04 0.02 -0.04 2.71 2.84 1nr1E1 ASP 195 HB3 0.15 0.09 0.19 -0.04 2.70 3.10 1nr1E1 ILE 196 H 0.05 0.23 0.18 -0.55 8.25 8.17 1nr1E1 ILE 196 HA 0.04 0.11 0.37 -0.75 4.18 3.94 1nr1E1 ILE 196 HB 0.01 0.00 0.16 -0.04 1.89 2.02 1nr1E1 ILE 196 HG12 -0.20 0.04 0.15 -0.04 1.49 1.44 1nr1E1 ILE 196 HG13 -0.08 -0.01 0.08 -0.04 1.21 1.16 1nr1E1 ILE 196 HG23 0.10 -0.00 -0.18 -0.04 0.93 0.82 1nr1E1 ILE 196 HD13 -0.12 0.00 0.03 -0.04 0.88 0.75 1nr1E1 ASN 197 H 0.11 -0.06 -0.60 -0.55 8.53 7.43 1nr1E1 ASN 197 HA 0.09 0.33 0.82 -0.75 4.76 5.25 1nr1E1 ASN 197 HB2 0.06 -0.05 -0.08 -0.04 2.88 2.76 1nr1E1 ASN 197 HB3 -0.04 0.03 0.04 -0.04 2.79 2.77 1nr1E1 ASN 197 HD21 0.02 0.03 -0.06 -0.04 7.03 6.98 1nr1E1 ASN 197 HD22 0.04 -0.05 -0.07 -0.04 7.74 7.63 1nr1E1 ALA 198 H 0.16 0.74 -0.14 -0.55 8.40 8.62 1nr1E1 ALA 198 HA 0.26 -0.04 0.31 -0.75 4.34 4.11 1nr1E1 ALA 198 HB3 0.16 0.02 0.16 -0.04 1.41 1.71 1nr1E1 HIS 199 H 0.33 0.18 -0.51 -0.55 8.41 7.86 1nr1E1 HIS 199 HA 0.08 0.05 0.47 -0.75 4.63 4.48 1nr1E1 HIS 199 HB2 0.02 0.07 0.00 -0.04 3.26 3.31 1nr1E1 HIS 199 HB3 0.03 0.04 0.18 -0.04 3.20 3.41 1nr1E1 HIS 199 HD2 0.04 0.04 0.01 -0.04 6.97 7.02 1nr1E1 HIS 199 HE1 0.04 0.04 -0.05 -0.04 7.75 7.74 1nr1E1 ALA 200 H 0.08 0.56 -0.51 -0.55 8.40 7.98 1nr1E1 ALA 200 HA 0.08 0.13 0.72 -0.75 4.34 4.52 1nr1E1 ALA 200 HB3 -0.08 0.00 0.03 -0.04 1.41 1.32 1nr1E1 CYS 201 H -0.01 0.34 -0.18 -0.55 8.50 8.10 1nr1E1 CYS 201 HA -0.09 0.04 0.15 -0.75 4.58 3.93 1nr1E1 CYS 201 HB2 -0.57 -0.07 -0.05 -0.04 2.97 2.23 1nr1E1 CYS 201 HB3 -0.66 0.00 0.06 -0.04 2.97 2.33 1nr1E1 VAL 202 H 0.02 0.23 -0.48 -0.55 8.24 7.45 1nr1E1 VAL 202 HA -0.04 0.23 0.56 -0.75 4.13 4.12 1nr1E1 VAL 202 HB -0.04 0.09 -0.26 -0.04 2.12 1.86 1nr1E1 VAL 202 HG13 0.01 -0.05 -0.24 -0.04 0.97 0.65 1nr1E1 VAL 202 HG23 -0.01 0.01 -0.44 -0.04 0.95 0.46 1nr1E1 THR 203 H -0.02 0.58 0.10 -0.55 8.28 8.40 1nr1E1 THR 203 HA 0.05 0.18 0.75 -0.75 4.39 4.62 1nr1E1 THR 203 HB 0.07 -0.19 0.09 -0.04 4.32 4.25 1nr1E1 THR 203 HG23 0.14 0.08 -0.14 -0.04 1.22 1.26 1nr1E1 GLY 204 H 0.02 0.15 0.13 -0.55 8.43 8.18 1nr1E1 GLY 204 HA2 -0.01 -0.05 0.30 -0.51 4.01 3.74 1nr1E1 GLY 204 HA3 -0.03 0.12 0.70 -0.51 4.01 4.29 1nr1E1 LYS 205 H 0.00 0.12 -0.16 -0.55 8.42 7.83 1nr1E1 LYS 205 HA -0.04 0.06 0.29 -0.75 4.32 3.87 1nr1E1 LYS 205 HB2 0.01 -0.03 -0.37 -0.04 1.87 1.44 1nr1E1 LYS 205 HB3 0.01 0.04 -0.10 -0.04 1.79 1.70 1nr1E1 LYS 205 HG2 0.01 -0.12 -0.28 -0.04 1.46 1.04 1nr1E1 LYS 205 HG3 0.03 0.00 -0.12 -0.04 1.46 1.33 1nr1E1 LYS 205 HD2 0.08 0.05 -0.08 -0.04 1.69 1.69 1nr1E1 LYS 205 HD3 0.06 -0.02 -0.05 -0.04 1.68 1.63 1nr1E1 LYS 205 HE2 0.05 -0.17 -0.35 -0.04 2.99 2.48 1nr1E1 LYS 205 HE3 0.10 0.26 0.12 -0.04 2.99 3.43 1nr1E1 PRO 206 HA -0.04 0.09 0.56 -0.51 4.44 4.54 1nr1E1 PRO 206 HB2 -0.02 -0.08 0.02 -0.04 2.28 2.16 1nr1E1 PRO 206 HB3 -0.04 0.05 0.10 -0.04 2.02 2.09 1nr1E1 PRO 206 HG2 -0.06 0.10 0.04 -0.04 2.03 2.08 1nr1E1 PRO 206 HG3 -0.08 0.01 -0.01 -0.04 2.03 1.91 1nr1E1 PRO 206 HD2 -0.01 0.13 0.19 -0.04 3.68 3.95 1nr1E1 PRO 206 HD3 -0.05 0.19 0.24 -0.04 3.65 3.99 1nr1E1 ILE 207 H -0.06 0.17 0.13 -0.55 8.25 7.95 1nr1E1 ILE 207 HA -0.11 0.08 0.20 -0.75 4.18 3.59 1nr1E1 ILE 207 HB -0.08 0.01 0.04 -0.04 1.89 1.82 1nr1E1 ILE 207 HG12 -0.14 -0.05 0.04 -0.04 1.49 1.31 1nr1E1 ILE 207 HG13 -0.50 -0.00 -0.05 -0.04 1.21 0.62 1nr1E1 ILE 207 HG23 -0.20 0.05 -0.08 -0.04 0.93 0.65 1nr1E1 ILE 207 HD13 -0.32 0.02 -0.47 -0.04 0.88 0.06 1nr1E1 SER 208 H -0.02 0.02 -0.36 -0.55 8.46 7.55 1nr1E1 SER 208 HA -0.00 0.15 0.42 -0.75 4.49 4.31 1nr1E1 SER 208 HB2 0.01 0.08 0.08 -0.04 3.95 4.08 1nr1E1 SER 208 HB3 0.00 -0.07 0.05 -0.04 3.93 3.87 1nr1E1 GLN 209 H -0.01 0.29 -0.50 -0.55 8.47 7.70 1nr1E1 GLN 209 HA 0.05 0.22 0.75 -0.75 4.36 4.62 1nr1E1 GLN 209 HB2 0.01 0.02 0.10 -0.04 2.15 2.24 1nr1E1 GLN 209 HB3 0.06 0.06 0.13 -0.04 2.02 2.22 1nr1E1 GLN 209 HG2 0.01 -0.18 -0.16 -0.04 2.40 2.03 1nr1E1 GLN 209 HG3 0.01 -0.05 0.03 -0.04 2.39 2.34 1nr1E1 GLN 209 HE21 0.07 0.05 -0.06 -0.04 6.97 6.98 1nr1E1 GLN 209 HE22 0.04 -0.11 -0.19 -0.04 7.69 7.39 1nr1E1 GLY 210 H -0.01 0.17 -0.21 -0.55 8.43 7.82 1nr1E1 GLY 210 HA2 -0.02 0.03 0.24 -0.51 4.01 3.75 1nr1E1 GLY 210 HA3 0.01 0.26 0.85 -0.51 4.01 4.62 1nr1E1 GLY 211 H -0.03 0.18 -0.15 -0.55 8.43 7.88 1nr1E1 GLY 211 HA2 0.00 0.03 0.33 -0.51 4.01 3.87 1nr1E1 GLY 211 HA3 -0.04 0.03 -0.18 -0.51 4.01 3.31 1nr1E1 ILE 212 H -0.00 0.09 0.11 -0.55 8.25 7.90 1nr1E1 ILE 212 HA 0.01 0.25 0.88 -0.75 4.18 4.56 1nr1E1 ILE 212 HB 0.10 0.10 -0.06 -0.04 1.89 1.99 1nr1E1 ILE 212 HG12 0.12 -0.01 -0.01 -0.04 1.49 1.56 1nr1E1 ILE 212 HG13 0.16 0.03 0.09 -0.04 1.21 1.45 1nr1E1 ILE 212 HG23 0.09 -0.02 -0.27 -0.04 0.93 0.68 1nr1E1 ILE 212 HD13 0.20 0.04 -0.25 -0.04 0.88 0.83 1nr1E1 HIS 213 H 0.13 0.19 0.15 -0.55 8.41 8.33 1nr1E1 HIS 213 HA 0.02 0.09 0.80 -0.75 4.63 4.78 1nr1E1 HIS 213 HB2 0.02 -0.08 0.21 -0.04 3.26 3.38 1nr1E1 HIS 213 HB3 -0.00 -0.01 0.05 -0.04 3.20 3.20 1nr1E1 HIS 213 HD2 0.02 -0.02 0.04 -0.04 6.97 6.97 1nr1E1 HIS 213 HE1 0.03 0.10 0.02 -0.04 7.75 7.85 1nr1E1 GLY 214 H 0.10 0.10 0.23 -0.55 8.43 8.31 1nr1E1 GLY 214 HA2 0.02 0.03 0.30 -0.51 4.01 3.85 1nr1E1 GLY 214 HA3 -0.08 0.26 0.78 -0.51 4.01 4.46 1nr1E1 ARG 215 H 0.06 0.13 0.02 -0.55 8.46 8.12 1nr1E1 ARG 215 HA 0.06 0.16 0.38 -0.75 4.34 4.18 1nr1E1 ARG 215 HB2 0.03 0.11 0.03 -0.04 1.90 2.03 1nr1E1 ARG 215 HB3 0.02 -0.04 0.16 -0.04 1.80 1.90 1nr1E1 ARG 215 HG2 0.00 -0.03 -0.30 -0.04 1.67 1.30 1nr1E1 ARG 215 HG3 0.02 0.04 -0.02 -0.04 1.67 1.66 1nr1E1 ARG 215 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.14 1nr1E1 ARG 215 HD3 -0.01 0.06 0.01 -0.04 3.22 3.24 1nr1E1 ILE 216 H 0.04 0.07 0.05 -0.55 8.25 7.86 1nr1E1 ILE 216 HA -0.03 0.09 0.34 -0.75 4.18 3.83 1nr1E1 ILE 216 HB 0.09 0.01 0.02 -0.04 1.89 1.97 1nr1E1 ILE 216 HG12 0.05 -0.16 0.16 -0.04 1.49 1.50 1nr1E1 ILE 216 HG13 0.06 0.10 0.07 -0.04 1.21 1.39 1nr1E1 ILE 216 HG23 0.05 0.02 0.01 -0.04 0.93 0.97 1nr1E1 ILE 216 HD13 0.01 0.02 0.05 -0.04 0.88 0.92 1nr1E1 SER 217 H 0.07 0.03 -0.28 -0.55 8.46 7.73 1nr1E1 SER 217 HA -0.70 0.11 0.45 -0.75 4.49 3.61 1nr1E1 SER 217 HB2 0.38 0.03 0.05 -0.04 3.95 4.38 1nr1E1 SER 217 HB3 0.27 -0.02 0.03 -0.04 3.93 4.16 1nr1E1 ALA 218 H 0.04 0.18 -0.55 -0.55 8.40 7.52 1nr1E1 ALA 218 HA 0.05 0.06 0.31 -0.75 4.34 4.01 1nr1E1 ALA 218 HB3 0.03 0.07 0.04 -0.04 1.41 1.51 1nr1E1 THR 219 H -0.05 0.24 -0.12 -0.55 8.28 7.80 1nr1E1 THR 219 HA -0.04 -0.10 0.28 -0.75 4.39 3.78 1nr1E1 THR 219 HB -0.06 0.02 0.08 -0.04 4.32 4.33 1nr1E1 THR 219 HG23 -0.02 0.01 -0.12 -0.04 1.22 1.05 1nr1E1 GLY 220 H -0.08 0.14 -0.31 -0.55 8.43 7.63 1nr1E1 GLY 220 HA2 0.05 0.01 0.37 -0.51 4.01 3.93 1nr1E1 GLY 220 HA3 0.11 0.03 0.23 -0.51 4.01 3.86 1nr1E1 ARG 221 H -0.01 0.65 0.04 -0.55 8.46 8.59 1nr1E1 ARG 221 HA -0.51 -0.00 0.35 -0.75 4.34 3.43 1nr1E1 ARG 221 HB2 -0.20 0.13 0.08 -0.04 1.90 1.86 1nr1E1 ARG 221 HB3 -0.12 0.02 -0.09 -0.04 1.80 1.57 1nr1E1 ARG 221 HG2 -0.70 0.03 -0.01 -0.04 1.67 0.95 1nr1E1 ARG 221 HG3 -1.68 -0.04 0.02 -0.04 1.67 -0.07 1nr1E1 ARG 221 HD2 -0.78 -0.06 -0.13 -0.04 3.22 2.21 1nr1E1 ARG 221 HD3 -0.89 0.03 -0.03 -0.04 3.22 2.28 1nr1E1 GLY 222 H -0.02 0.68 -0.24 -0.55 8.43 8.30 1nr1E1 GLY 222 HA2 0.06 -0.02 0.29 -0.51 4.01 3.83 1nr1E1 GLY 222 HA3 -0.03 -0.07 0.27 -0.51 4.01 3.67 1nr1E1 VAL 223 H -0.03 0.38 -0.02 -0.55 8.24 8.03 1nr1E1 VAL 223 HA -0.12 0.12 0.44 -0.75 4.13 3.82 1nr1E1 VAL 223 HB 0.01 0.09 0.22 -0.04 2.12 2.40 1nr1E1 VAL 223 HG13 -0.04 -0.03 -0.26 -0.04 0.97 0.61 1nr1E1 VAL 223 HG23 -0.04 -0.03 -0.06 -0.04 0.95 0.78 1nr1E1 PHE 224 H 0.08 0.58 -0.06 -0.55 8.34 8.39 1nr1E1 PHE 224 HA -0.14 -0.07 0.26 -0.75 4.62 3.92 1nr1E1 PHE 224 HB2 -0.05 -0.08 0.04 -0.04 3.15 3.02 1nr1E1 PHE 224 HB3 -0.34 0.19 0.22 -0.04 3.06 3.09 1nr1E1 PHE 224 HD2 -0.64 -0.04 -0.24 -0.04 7.28 6.31 1nr1E1 PHE 224 HE2 -0.30 0.03 -0.07 -0.04 7.38 7.00 1nr1E1 PHE 224 HZ -1.21 0.02 -0.06 -0.04 7.32 6.04 1nr1E1 HIS 225 H -0.09 0.59 -0.07 -0.55 8.41 8.29 1nr1E1 HIS 225 HA -0.35 -0.04 0.33 -0.75 4.63 3.82 1nr1E1 HIS 225 HB2 -0.05 0.08 0.06 -0.04 3.26 3.31 1nr1E1 HIS 225 HB3 -0.05 -0.01 -0.06 -0.04 3.20 3.04 1nr1E1 HIS 225 HD2 0.03 0.01 -0.01 -0.04 6.97 6.96 1nr1E1 HIS 225 HE1 -0.16 -0.07 -0.07 -0.04 7.75 7.40 1nr1E1 GLY 226 H -0.10 0.67 -0.13 -0.55 8.43 8.32 1nr1E1 GLY 226 HA2 0.08 0.01 0.36 -0.51 4.01 3.95 1nr1E1 GLY 226 HA3 -0.20 0.00 0.33 -0.51 4.01 3.63 1nr1E1 ILE 227 H -0.16 0.54 0.00 -0.55 8.25 8.08 1nr1E1 ILE 227 HA -0.08 -0.08 0.28 -0.75 4.18 3.54 1nr1E1 ILE 227 HB -0.28 0.15 0.07 -0.04 1.89 1.80 1nr1E1 ILE 227 HG12 -0.12 -0.08 -0.03 -0.04 1.49 1.21 1nr1E1 ILE 227 HG13 -0.14 0.15 -0.03 -0.04 1.21 1.15 1nr1E1 ILE 227 HG23 -0.14 -0.02 -0.14 -0.04 0.93 0.58 1nr1E1 ILE 227 HD13 -0.13 -0.03 -0.13 -0.04 0.88 0.55 1nr1E1 GLU 228 H -0.42 0.66 -0.29 -0.55 8.60 8.00 1nr1E1 GLU 228 HA -0.27 -0.04 0.36 -0.75 4.29 3.58 1nr1E1 GLU 228 HB2 -0.99 -0.02 0.01 -0.04 2.09 1.05 1nr1E1 GLU 228 HB3 -0.39 0.11 0.20 -0.04 1.99 1.87 1nr1E1 GLU 228 HG2 -0.15 0.02 -0.30 -0.04 2.34 1.87 1nr1E1 GLU 228 HG3 -0.24 -0.03 -0.04 -0.04 2.34 1.98 1nr1E1 ASN 229 H -0.06 0.80 0.13 -0.55 8.53 8.85 1nr1E1 ASN 229 HA -0.09 -0.03 0.37 -0.75 4.76 4.26 1nr1E1 ASN 229 HB2 0.05 0.19 0.15 -0.04 2.88 3.24 1nr1E1 ASN 229 HB3 -0.16 -0.06 0.02 -0.04 2.79 2.54 1nr1E1 ASN 229 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.89 1nr1E1 ASN 229 HD22 0.04 0.14 -0.14 -0.04 7.74 7.74 1nr1E1 PHE 230 H 0.15 0.39 -0.44 -0.55 8.34 7.90 1nr1E1 PHE 230 HA -0.09 0.10 0.77 -0.75 4.62 4.64 1nr1E1 PHE 230 HB2 -0.11 0.10 0.04 -0.04 3.15 3.13 1nr1E1 PHE 230 HB3 -0.15 -0.04 -0.07 -0.04 3.06 2.77 1nr1E1 PHE 230 HD2 -0.36 0.09 -0.05 -0.04 7.28 6.92 1nr1E1 PHE 230 HE2 -0.44 -0.01 -0.04 -0.04 7.38 6.86 1nr1E1 PHE 230 HZ -0.30 -0.01 -0.02 -0.04 7.32 6.95 1nr1E1 ILE 231 H 0.03 0.55 0.14 -0.55 8.25 8.42 1nr1E1 ILE 231 HA 0.04 -0.01 0.46 -0.75 4.18 3.92 1nr1E1 ILE 231 HB -0.05 0.19 0.15 -0.04 1.89 2.14 1nr1E1 ILE 231 HG12 0.00 -0.05 0.07 -0.04 1.49 1.46 1nr1E1 ILE 231 HG13 -0.03 -0.06 -0.00 -0.04 1.21 1.08 1nr1E1 ILE 231 HG23 -0.06 0.03 -0.07 -0.04 0.93 0.79 1nr1E1 ILE 231 HD13 0.00 0.01 0.02 -0.04 0.88 0.88 1nr1E1 ASN 232 H -0.03 0.59 -0.12 -0.55 8.53 8.42 1nr1E1 ASN 232 HA -0.01 0.05 0.36 -0.75 4.76 4.41 1nr1E1 ASN 232 HB2 -0.06 0.11 -0.02 -0.04 2.88 2.87 1nr1E1 ASN 232 HB3 -0.03 -0.08 0.03 -0.04 2.79 2.67 1nr1E1 ASN 232 HD21 -0.08 -0.05 -0.04 -0.04 7.03 6.82 1nr1E1 ASN 232 HD22 -0.07 -0.02 -0.12 -0.04 7.74 7.49 1nr1E1 GLU 233 H 0.01 0.29 -0.80 -0.55 8.60 7.56 1nr1E1 GLU 233 HA -0.00 0.06 0.82 -0.75 4.29 4.42 1nr1E1 GLU 233 HB2 -0.06 0.16 0.10 -0.04 2.09 2.25 1nr1E1 GLU 233 HB3 0.09 0.13 0.20 -0.04 1.99 2.36 1nr1E1 GLU 233 HG2 0.26 0.03 0.01 -0.04 2.34 2.60 1nr1E1 GLU 233 HG3 0.16 -0.29 -0.26 -0.04 2.34 1.92 1nr1E1 ALA 234 H 0.01 0.19 0.14 -0.55 8.40 8.19 1nr1E1 ALA 234 HA 0.02 0.15 0.26 -0.75 4.34 4.01 1nr1E1 ALA 234 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.45 1nr1E1 SER 235 H -0.04 0.09 -0.02 -0.55 8.46 7.94 1nr1E1 SER 235 HA -0.09 0.04 0.34 -0.75 4.49 4.03 1nr1E1 SER 235 HB2 -0.40 -0.02 0.04 -0.04 3.95 3.52 1nr1E1 SER 235 HB3 -0.25 0.06 0.05 -0.04 3.93 3.75 1nr1E1 TYR 236 H 0.01 0.09 -0.28 -0.55 8.29 7.56 1nr1E1 TYR 236 HA 0.04 0.03 0.46 -0.75 4.56 4.33 1nr1E1 TYR 236 HB2 0.08 0.20 0.12 -0.04 3.06 3.41 1nr1E1 TYR 236 HB3 0.12 -0.02 -0.02 -0.04 2.98 3.01 1nr1E1 TYR 236 HD2 0.02 0.01 0.01 -0.04 7.15 7.15 1nr1E1 TYR 236 HE2 -0.01 0.08 -0.00 -0.04 6.85 6.88 1nr1E1 MET 237 H 0.14 0.62 0.03 -0.55 8.47 8.71 1nr1E1 MET 237 HA 0.09 -0.03 0.39 -0.75 4.52 4.21 1nr1E1 MET 237 HB2 0.05 0.13 0.01 -0.04 2.15 2.30 1nr1E1 MET 237 HB3 0.04 -0.13 -0.14 -0.04 2.03 1.76 1nr1E1 MET 237 HG2 0.08 0.25 0.14 -0.04 2.63 3.06 1nr1E1 MET 237 HG3 0.04 0.05 0.16 -0.04 2.56 2.77 1nr1E1 MET 237 HE3 0.14 0.04 -0.24 -0.04 2.10 2.00 1nr1E1 SER 238 H 0.03 0.40 -0.68 -0.55 8.46 7.67 1nr1E1 SER 238 HA 0.02 0.11 0.67 -0.75 4.49 4.54 1nr1E1 SER 238 HB2 -0.01 0.17 0.17 -0.04 3.95 4.24 1nr1E1 SER 238 HB3 0.00 -0.06 0.01 -0.04 3.93 3.84 1nr1E1 ILE 239 H 0.01 0.37 0.15 -0.55 8.25 8.24 1nr1E1 ILE 239 HA 0.02 -0.01 0.33 -0.75 4.18 3.77 1nr1E1 ILE 239 HB 0.06 0.11 0.16 -0.04 1.89 2.18 1nr1E1 ILE 239 HG12 -0.01 -0.05 0.08 -0.04 1.49 1.47 1nr1E1 ILE 239 HG13 -0.03 0.13 0.20 -0.04 1.21 1.48 1nr1E1 ILE 239 HG23 0.04 -0.01 0.02 -0.04 0.93 0.95 1nr1E1 ILE 239 HD13 -0.06 -0.04 -0.03 -0.04 0.88 0.71 1nr1E1 LEU 240 H 0.05 -0.05 -1.01 -0.55 8.37 6.82 1nr1E1 LEU 240 HA 0.04 0.28 0.93 -0.75 4.35 4.85 1nr1E1 LEU 240 HB2 0.05 -0.10 -0.06 -0.04 1.64 1.49 1nr1E1 LEU 240 HB3 0.04 0.01 0.10 -0.04 1.64 1.75 1nr1E1 LEU 240 HG 0.08 0.20 -0.07 -0.04 1.64 1.82 1nr1E1 LEU 240 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.83 1nr1E1 LEU 240 HD23 0.06 0.03 -0.12 -0.04 0.89 0.81 1nr1E1 GLY 241 H 0.04 0.29 -0.02 -0.55 8.43 8.19 1nr1E1 GLY 241 HA2 0.03 -0.01 0.41 -0.51 4.01 3.94 1nr1E1 GLY 241 HA3 0.03 0.02 0.65 -0.51 4.01 4.20 1nr1E1 MET 242 H 0.04 0.55 0.20 -0.55 8.47 8.71 1nr1E1 MET 242 HA 0.03 0.11 0.77 -0.75 4.52 4.67 1nr1E1 MET 242 HB2 0.04 0.05 0.19 -0.04 2.15 2.39 1nr1E1 MET 242 HB3 0.03 -0.34 0.26 -0.04 2.03 1.93 1nr1E1 MET 242 HG2 0.03 0.09 -0.30 -0.04 2.63 2.41 1nr1E1 MET 242 HG3 0.03 -0.01 -0.05 -0.04 2.56 2.49 1nr1E1 MET 242 HE3 0.02 0.02 -0.05 -0.04 2.10 2.05 1nr1E1 THR 243 H 0.02 0.08 0.16 -0.55 8.28 7.99 1nr1E1 THR 243 HA 0.02 0.02 0.34 -0.75 4.39 4.02 1nr1E1 THR 243 HB 0.03 0.04 0.01 -0.04 4.32 4.35 1nr1E1 THR 243 HG23 0.02 0.03 -0.01 -0.04 1.22 1.22 1nr1E1 PRO 244 HA 0.03 0.23 0.38 -0.51 4.44 4.57 1nr1E1 PRO 244 HB2 0.03 -0.50 0.11 -0.04 2.28 1.87 1nr1E1 PRO 244 HB3 0.04 0.13 0.16 -0.04 2.02 2.32 1nr1E1 PRO 244 HG2 0.01 -0.01 -0.05 -0.04 2.03 1.94 1nr1E1 PRO 244 HG3 0.03 0.24 0.06 -0.04 2.03 2.31 1nr1E1 PRO 244 HD2 0.01 0.18 0.11 -0.04 3.68 3.94 1nr1E1 PRO 244 HD3 0.02 -0.10 0.20 -0.04 3.65 3.72 1nr1E1 GLY 245 H 0.07 -0.09 0.17 -0.55 8.43 8.03 1nr1E1 GLY 245 HA2 0.05 0.25 0.78 -0.51 4.01 4.57 1nr1E1 GLY 245 HA3 0.07 0.04 0.32 -0.51 4.01 3.92 1nr1E1 PHE 246 H 0.19 0.03 0.19 -0.55 8.34 8.19 1nr1E1 PHE 246 HA 0.01 0.21 0.63 -0.75 4.62 4.71 1nr1E1 PHE 246 HB2 0.01 0.00 0.08 -0.04 3.15 3.20 1nr1E1 PHE 246 HB3 0.01 -0.04 0.12 -0.04 3.06 3.11 1nr1E1 PHE 246 HD2 0.00 0.01 -0.01 -0.04 7.28 7.24 1nr1E1 PHE 246 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 1nr1E1 PHE 246 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.24 1nr1E1 GLY 247 H 0.06 -0.06 0.05 -0.55 8.43 7.94 1nr1E1 GLY 247 HA2 -0.22 0.11 0.37 -0.51 4.01 3.76 1nr1E1 GLY 247 HA3 -0.04 0.07 0.24 -0.51 4.01 3.77 1nr1E1 ASP 248 H -0.01 -0.12 -0.37 -0.55 8.40 7.36 1nr1E1 ASP 248 HA 0.00 0.07 0.09 -0.75 4.63 4.04 1nr1E1 ASP 248 HB2 -0.02 0.14 -0.31 -0.04 2.71 2.47 1nr1E1 ASP 248 HB3 -0.07 0.14 -0.18 -0.04 2.70 2.55 1nr1E1 LYS 249 H -0.04 0.36 0.24 -0.55 8.42 8.43 1nr1E1 LYS 249 HA 0.03 0.01 0.70 -0.75 4.32 4.30 1nr1E1 LYS 249 HB2 0.06 0.07 0.03 -0.04 1.87 1.98 1nr1E1 LYS 249 HB3 0.08 -0.08 0.02 -0.04 1.79 1.76 1nr1E1 LYS 249 HG2 0.02 0.06 -0.12 -0.04 1.46 1.38 1nr1E1 LYS 249 HG3 0.02 -0.11 -0.70 -0.04 1.46 0.63 1nr1E1 LYS 249 HD2 0.06 0.03 -0.20 -0.04 1.69 1.54 1nr1E1 LYS 249 HD3 0.06 -0.03 -0.08 -0.04 1.68 1.60 1nr1E1 LYS 249 HE2 0.03 -0.02 -0.09 -0.04 2.99 2.88 1nr1E1 LYS 249 HE3 0.06 0.07 -0.02 -0.04 2.99 3.07 1nr1E1 THR 250 H 0.04 0.11 0.14 -0.55 8.28 8.01 1nr1E1 THR 250 HA -0.01 0.22 0.94 -0.75 4.39 4.79 1nr1E1 THR 250 HB -0.14 0.06 0.18 -0.04 4.32 4.38 1nr1E1 THR 250 HG23 -0.14 0.08 -0.10 -0.04 1.22 1.02 1nr1E1 PHE 251 H -0.04 0.50 0.30 -0.55 8.34 8.55 1nr1E1 PHE 251 HA -0.02 0.32 1.27 -0.75 4.62 5.43 1nr1E1 PHE 251 HB2 0.01 0.00 -0.03 -0.04 3.15 3.09 1nr1E1 PHE 251 HB3 0.00 -0.06 -0.05 -0.04 3.06 2.91 1nr1E1 PHE 251 HD2 0.03 -0.04 -0.26 -0.04 7.28 6.96 1nr1E1 PHE 251 HE2 0.07 0.03 -0.32 -0.04 7.38 7.12 1nr1E1 PHE 251 HZ 0.09 0.13 -0.06 -0.04 7.32 7.44 1nr1E1 VAL 252 H 0.16 0.60 0.39 -0.55 8.24 8.84 1nr1E1 VAL 252 HA -0.09 0.14 1.05 -0.75 4.13 4.48 1nr1E1 VAL 252 HB 0.04 0.02 0.13 -0.04 2.12 2.27 1nr1E1 VAL 252 HG13 0.02 -0.00 -0.27 -0.04 0.97 0.68 1nr1E1 VAL 252 HG23 -0.06 -0.02 -0.21 -0.04 0.95 0.62 1nr1E1 VAL 253 H 0.07 0.48 0.29 -0.55 8.24 8.53 1nr1E1 VAL 253 HA 0.15 0.15 1.07 -0.75 4.13 4.75 1nr1E1 VAL 253 HB 0.28 -0.01 0.05 -0.04 2.12 2.39 1nr1E1 VAL 253 HG13 0.19 -0.01 0.12 -0.04 0.97 1.23 1nr1E1 VAL 253 HG23 0.19 -0.01 -0.17 -0.04 0.95 0.92 1nr1E1 GLN 254 H 0.10 0.54 0.25 -0.55 8.47 8.82 1nr1E1 GLN 254 HA 0.09 0.00 0.78 -0.75 4.36 4.48 1nr1E1 GLN 254 HB2 0.08 0.03 -0.06 -0.04 2.15 2.16 1nr1E1 GLN 254 HB3 0.08 -0.07 0.21 -0.04 2.02 2.20 1nr1E1 GLN 254 HG2 0.08 -0.02 -0.37 -0.04 2.40 2.05 1nr1E1 GLN 254 HG3 0.08 0.02 -0.14 -0.04 2.39 2.31 1nr1E1 GLN 254 HE21 0.07 0.11 -0.11 -0.04 6.97 6.99 1nr1E1 GLN 254 HE22 0.07 -0.16 -0.12 -0.04 7.69 7.43 1nr1E1 GLY 255 H 0.11 0.47 0.17 -0.55 8.43 8.64 1nr1E1 GLY 255 HA2 0.11 -0.07 0.43 -0.51 4.01 3.97 1nr1E1 GLY 255 HA3 0.10 0.22 0.81 -0.51 4.01 4.63 1nr1E1 PHE 256 H 0.19 0.12 0.06 -0.55 8.34 8.16 1nr1E1 PHE 256 HA 0.03 0.18 0.76 -0.75 4.62 4.83 1nr1E1 PHE 256 HB2 0.01 -0.01 -0.12 -0.04 3.15 2.99 1nr1E1 PHE 256 HB3 0.00 0.00 0.13 -0.04 3.06 3.15 1nr1E1 PHE 256 HD2 -0.02 0.03 -0.08 -0.04 7.28 7.18 1nr1E1 PHE 256 HE2 -0.07 0.07 -0.09 -0.04 7.38 7.24 1nr1E1 PHE 256 HZ -0.12 0.03 -0.13 -0.04 7.32 7.05 1nr1E1 GLY 257 H 0.05 0.10 -0.31 -0.55 8.43 7.72 1nr1E1 GLY 257 HA2 -0.02 0.25 0.59 -0.51 4.01 4.31 1nr1E1 GLY 257 HA3 0.00 -0.03 0.38 -0.51 4.01 3.85 1nr1E1 ASN 258 H -0.01 0.12 0.15 -0.55 8.53 8.24 1nr1E1 ASN 258 HA 0.04 0.19 0.53 -0.75 4.76 4.76 1nr1E1 ASN 258 HB2 0.02 0.07 0.11 -0.04 2.88 3.03 1nr1E1 ASN 258 HB3 -0.01 -0.05 0.20 -0.04 2.79 2.90 1nr1E1 ASN 258 HD21 -0.07 0.03 0.01 -0.04 7.03 6.97 1nr1E1 ASN 258 HD22 -0.03 -0.05 0.05 -0.04 7.74 7.67 1nr1E1 VAL 259 H 0.01 0.06 0.01 -0.55 8.24 7.77 1nr1E1 VAL 259 HA 0.01 0.04 0.39 -0.75 4.13 3.83 1nr1E1 VAL 259 HB -0.00 0.03 0.03 -0.04 2.12 2.14 1nr1E1 VAL 259 HG13 0.02 -0.04 0.07 -0.04 0.97 0.98 1nr1E1 VAL 259 HG23 0.03 0.06 -0.22 -0.04 0.95 0.77 1nr1E1 GLY 260 H 0.04 0.10 -0.11 -0.55 8.43 7.92 1nr1E1 GLY 260 HA2 0.10 0.03 0.27 -0.51 4.01 3.90 1nr1E1 GLY 260 HA3 0.11 0.32 0.23 -0.51 4.01 4.15 1nr1E1 LEU 261 H -0.12 0.21 -0.73 -0.55 8.37 7.19 1nr1E1 LEU 261 HA -0.27 0.05 0.38 -0.75 4.35 3.76 1nr1E1 LEU 261 HB2 -1.30 0.07 0.01 -0.04 1.64 0.37 1nr1E1 LEU 261 HB3 -0.32 0.17 0.13 -0.04 1.64 1.57 1nr1E1 LEU 261 HG -0.62 -0.08 -0.09 -0.04 1.64 0.81 1nr1E1 LEU 261 HD13 -0.32 -0.02 -0.16 -0.04 0.93 0.38 1nr1E1 LEU 261 HD23 -0.46 0.01 -0.01 -0.04 0.89 0.39 1nr1E1 HIS 262 H 0.21 0.40 0.07 -0.55 8.41 8.55 1nr1E1 HIS 262 HA -0.15 -0.01 0.31 -0.75 4.63 4.03 1nr1E1 HIS 262 HB2 0.08 0.01 0.11 -0.04 3.26 3.43 1nr1E1 HIS 262 HB3 0.18 -0.04 0.04 -0.04 3.20 3.34 1nr1E1 HIS 262 HD2 0.05 -0.02 0.02 -0.04 6.97 6.98 1nr1E1 HIS 262 HE1 -0.05 -0.05 0.01 -0.04 7.75 7.61 1nr1E1 SER 263 H 0.14 0.57 -0.44 -0.55 8.46 8.19 1nr1E1 SER 263 HA 0.17 0.03 0.32 -0.75 4.49 4.25 1nr1E1 SER 263 HB2 0.10 0.16 0.05 -0.04 3.95 4.23 1nr1E1 SER 263 HB3 0.04 -0.01 -0.08 -0.04 3.93 3.84 1nr1E1 MET 264 H 0.16 0.58 -0.04 -0.55 8.47 8.63 1nr1E1 MET 264 HA 0.31 -0.04 0.26 -0.75 4.52 4.30 1nr1E1 MET 264 HB2 0.35 0.01 0.14 -0.04 2.15 2.61 1nr1E1 MET 264 HB3 0.26 0.14 0.17 -0.04 2.03 2.57 1nr1E1 MET 264 HG2 0.20 -0.02 -0.17 -0.04 2.63 2.60 1nr1E1 MET 264 HG3 0.36 -0.04 -0.00 -0.04 2.56 2.84 1nr1E1 MET 264 HE3 0.20 -0.03 -0.06 -0.04 2.10 2.17 1nr1E1 ARG 265 H -0.01 0.40 -0.29 -0.55 8.46 8.01 1nr1E1 ARG 265 HA -0.08 -0.04 0.37 -0.75 4.34 3.84 1nr1E1 ARG 265 HB2 -0.45 0.14 0.20 -0.04 1.90 1.75 1nr1E1 ARG 265 HB3 -0.49 -0.03 -0.04 -0.04 1.80 1.19 1nr1E1 ARG 265 HG2 -0.16 -0.02 -0.08 -0.04 1.67 1.37 1nr1E1 ARG 265 HG3 -0.34 -0.06 -0.15 -0.04 1.67 1.08 1nr1E1 ARG 265 HD2 -0.19 -0.04 -0.05 -0.04 3.22 2.89 1nr1E1 ARG 265 HD3 -0.23 0.00 -0.10 -0.04 3.22 2.85 1nr1E1 TYR 266 H -0.08 0.66 0.03 -0.55 8.29 8.34 1nr1E1 TYR 266 HA -0.16 0.01 0.50 -0.75 4.56 4.16 1nr1E1 TYR 266 HB2 -0.15 0.09 0.06 -0.04 3.06 3.02 1nr1E1 TYR 266 HB3 -1.00 0.00 0.02 -0.04 2.98 1.95 1nr1E1 TYR 266 HD2 -0.11 0.07 -0.11 -0.04 7.15 6.96 1nr1E1 TYR 266 HE2 -0.00 -0.05 -0.02 -0.04 6.85 6.74 1nr1E1 LEU 267 H 0.14 0.60 -0.14 -0.55 8.37 8.42 1nr1E1 LEU 267 HA 0.38 0.08 0.43 -0.75 4.35 4.48 1nr1E1 LEU 267 HB2 -0.34 0.12 -0.01 -0.04 1.64 1.37 1nr1E1 LEU 267 HB3 -0.68 -0.04 -0.16 -0.04 1.64 0.72 1nr1E1 LEU 267 HG -0.69 -0.08 -0.17 -0.04 1.64 0.66 1nr1E1 LEU 267 HD13 -0.35 -0.00 -0.08 -0.04 0.93 0.46 1nr1E1 LEU 267 HD23 0.12 0.03 -0.09 -0.04 0.89 0.91 1nr1E1 HIS 268 H 0.25 0.34 -0.37 -0.55 8.41 8.08 1nr1E1 HIS 268 HA 0.19 0.24 0.48 -0.75 4.63 4.79 1nr1E1 HIS 268 HB2 0.20 -0.02 0.10 -0.04 3.26 3.51 1nr1E1 HIS 268 HB3 0.06 0.11 0.25 -0.04 3.20 3.58 1nr1E1 HIS 268 HD2 0.03 0.03 0.09 -0.04 6.97 7.07 1nr1E1 HIS 268 HE1 -0.02 -0.06 -0.02 -0.04 7.75 7.60 1nr1E1 ARG 269 H 0.08 0.50 0.12 -0.55 8.46 8.61 1nr1E1 ARG 269 HA -0.12 -0.00 0.36 -0.75 4.34 3.82 1nr1E1 ARG 269 HB2 -0.13 -0.03 0.14 -0.04 1.90 1.84 1nr1E1 ARG 269 HB3 -0.27 0.04 0.10 -0.04 1.80 1.62 1nr1E1 ARG 269 HG2 -0.80 0.05 -0.11 -0.04 1.67 0.77 1nr1E1 ARG 269 HG3 -0.27 -0.04 0.09 -0.04 1.67 1.41 1nr1E1 ARG 269 HD2 -0.38 0.01 -0.04 -0.04 3.22 2.78 1nr1E1 ARG 269 HD3 -0.27 -0.03 -0.02 -0.04 3.22 2.86 1nr1E1 PHE 270 H 0.13 0.13 -1.11 -0.55 8.34 6.94 1nr1E1 PHE 270 HA 0.03 0.17 0.92 -0.75 4.62 4.98 1nr1E1 PHE 270 HB2 0.26 0.14 0.05 -0.04 3.15 3.56 1nr1E1 PHE 270 HB3 0.18 -0.03 0.19 -0.04 3.06 3.36 1nr1E1 PHE 270 HD2 -0.24 0.20 0.02 -0.04 7.28 7.22 1nr1E1 PHE 270 HE2 -0.24 -0.06 -0.04 -0.04 7.38 7.00 1nr1E1 PHE 270 HZ -0.02 -0.06 -0.05 -0.04 7.32 7.16 1nr1E1 GLY 271 H -0.05 0.42 -0.20 -0.55 8.43 8.05 1nr1E1 GLY 271 HA2 -0.02 -0.04 0.35 -0.51 4.01 3.79 1nr1E1 GLY 271 HA3 0.07 0.10 0.57 -0.51 4.01 4.23 1nr1E1 ALA 272 H 0.14 0.37 -0.11 -0.55 8.40 8.26 1nr1E1 ALA 272 HA 0.11 0.16 0.49 -0.75 4.34 4.34 1nr1E1 ALA 272 HB3 0.33 -0.04 -0.13 -0.04 1.41 1.53 1nr1E1 LYS 273 H 0.10 0.32 0.16 -0.55 8.42 8.45 1nr1E1 LYS 273 HA 0.01 0.18 0.98 -0.75 4.32 4.74 1nr1E1 LYS 273 HB2 -0.05 0.12 0.16 -0.04 1.87 2.06 1nr1E1 LYS 273 HB3 -0.12 -0.11 0.24 -0.04 1.79 1.75 1nr1E1 LYS 273 HG2 -0.12 -0.12 -0.10 -0.04 1.46 1.08 1nr1E1 LYS 273 HG3 -0.06 0.04 0.09 -0.04 1.46 1.49 1nr1E1 LYS 273 HD2 -0.17 -0.10 -0.03 -0.04 1.69 1.35 1nr1E1 LYS 273 HD3 -0.13 0.15 -0.25 -0.04 1.68 1.41 1nr1E1 LYS 273 HE2 -0.07 -0.02 0.07 -0.04 2.99 2.93 1nr1E1 LYS 273 HE3 -0.11 -0.02 0.07 -0.04 2.99 2.90 1nr1E1 CYS 274 H -0.15 0.26 0.14 -0.55 8.50 8.19 1nr1E1 CYS 274 HA -1.45 0.16 0.82 -0.75 4.58 3.36 1nr1E1 CYS 274 HB2 -0.48 0.02 0.07 -0.04 2.97 2.53 1nr1E1 CYS 274 HB3 -0.27 0.03 0.23 -0.04 2.97 2.93 1nr1E1 ILE 275 H -0.44 0.53 0.29 -0.55 8.25 8.07 1nr1E1 ILE 275 HA -0.35 0.21 0.50 -0.75 4.18 3.78 1nr1E1 ILE 275 HB -0.28 0.06 0.05 -0.04 1.89 1.67 1nr1E1 ILE 275 HG12 -0.45 0.06 -0.07 -0.04 1.49 0.98 1nr1E1 ILE 275 HG13 -0.32 0.09 0.01 -0.04 1.21 0.95 1nr1E1 ILE 275 HG23 -0.29 -0.03 -0.21 -0.04 0.93 0.36 1nr1E1 ILE 275 HD13 -0.76 -0.01 -0.02 -0.04 0.88 0.05 1nr1E1 ALA 276 H -0.24 0.25 0.19 -0.55 8.40 8.05 1nr1E1 ALA 276 HA -0.09 0.17 0.69 -0.75 4.34 4.36 1nr1E1 ALA 276 HB3 -0.07 0.01 -0.07 -0.04 1.41 1.24 1nr1E1 VAL 277 H -0.02 0.24 0.07 -0.55 8.24 7.99 1nr1E1 VAL 277 HA -0.00 0.42 1.00 -0.75 4.13 4.80 1nr1E1 VAL 277 HB -0.18 -0.05 0.07 -0.04 2.12 1.93 1nr1E1 VAL 277 HG13 -0.19 0.00 -0.12 -0.04 0.97 0.61 1nr1E1 VAL 277 HG23 -0.18 0.02 -0.28 -0.04 0.95 0.46 1nr1E1 GLY 278 H 0.06 0.39 0.30 -0.55 8.43 8.64 1nr1E1 GLY 278 HA2 0.07 0.19 1.18 -0.51 4.01 4.94 1nr1E1 GLY 278 HA3 0.09 0.01 0.34 -0.51 4.01 3.94 1nr1E1 GLU 279 H 0.07 0.57 0.25 -0.55 8.60 8.94 1nr1E1 GLU 279 HA 0.08 0.14 0.95 -0.75 4.29 4.71 1nr1E1 GLU 279 HB2 0.07 0.04 0.09 -0.04 2.09 2.24 1nr1E1 GLU 279 HB3 0.07 -0.19 0.25 -0.04 1.99 2.09 1nr1E1 GLU 279 HG2 0.12 -0.13 0.13 -0.04 2.34 2.42 1nr1E1 GLU 279 HG3 0.10 0.09 -0.20 -0.04 2.34 2.29 1nr1E1 SER 280 H 0.06 0.14 0.14 -0.55 8.46 8.25 1nr1E1 SER 280 HA 0.05 0.16 0.56 -0.75 4.49 4.51 1nr1E1 SER 280 HB2 0.04 0.07 0.19 -0.04 3.95 4.21 1nr1E1 SER 280 HB3 0.05 -0.05 0.12 -0.04 3.93 4.01 1nr1E1 ASP 281 H 0.06 -0.10 -0.58 -0.55 8.40 7.23 1nr1E1 ASP 281 HA 0.04 0.23 0.83 -0.75 4.63 4.97 1nr1E1 ASP 281 HB2 0.06 -0.35 0.22 -0.04 2.71 2.60 1nr1E1 ASP 281 HB3 0.05 0.10 0.09 -0.04 2.70 2.89 1nr1E1 GLY 282 H 0.06 0.00 0.09 -0.55 8.43 8.03 1nr1E1 GLY 282 HA2 0.04 0.25 0.83 -0.51 4.01 4.62 1nr1E1 GLY 282 HA3 0.05 0.06 0.38 -0.51 4.01 3.99 1nr1E1 SER 283 H 0.08 0.37 0.27 -0.55 8.46 8.63 1nr1E1 SER 283 HA 0.09 0.11 1.00 -0.75 4.49 4.94 1nr1E1 SER 283 HB2 0.24 0.12 -0.12 -0.04 3.95 4.14 1nr1E1 SER 283 HB3 0.21 0.04 -0.02 -0.04 3.93 4.11 1nr1E1 ILE 284 H 0.10 0.42 0.27 -0.55 8.25 8.49 1nr1E1 ILE 284 HA 0.16 0.27 0.92 -0.75 4.18 4.77 1nr1E1 ILE 284 HB 0.01 -0.10 0.19 -0.04 1.89 1.95 1nr1E1 ILE 284 HG12 0.04 -0.10 -0.06 -0.04 1.49 1.32 1nr1E1 ILE 284 HG13 -0.00 0.05 0.03 -0.04 1.21 1.24 1nr1E1 ILE 284 HG23 0.09 0.04 0.03 -0.04 0.93 1.05 1nr1E1 ILE 284 HD13 0.13 0.09 -0.03 -0.04 0.88 1.03 1nr1E1 TRP 285 H 0.21 0.32 0.30 -0.55 7.97 8.26 1nr1E1 TRP 285 HA -0.11 0.22 0.62 -0.75 4.62 4.59 1nr1E1 TRP 285 HB2 -0.12 0.06 0.01 -0.04 3.23 3.13 1nr1E1 TRP 285 HB3 0.10 0.05 -0.22 -0.04 3.23 3.11 1nr1E1 TRP 285 HD1 0.03 -0.09 -0.22 -0.04 7.22 6.89 1nr1E1 TRP 285 HE1 0.03 -0.01 -0.04 -0.04 10.20 10.14 1nr1E1 TRP 285 HE3 -0.74 -0.01 -0.04 -0.04 7.59 6.76 1nr1E1 TRP 285 HZ2 0.03 0.00 0.00 -0.04 7.44 7.43 1nr1E1 TRP 285 HZ3 -0.22 -0.04 -0.01 -0.04 7.13 6.83 1nr1E1 TRP 285 HH2 0.01 0.03 0.02 -0.04 7.19 7.21 1nr1E1 ASN 286 H -0.71 0.35 0.06 -0.55 8.53 7.68 1nr1E1 ASN 286 HA -0.32 0.02 0.36 -0.75 4.76 4.07 1nr1E1 ASN 286 HB2 -0.06 0.22 0.25 -0.04 2.88 3.25 1nr1E1 ASN 286 HB3 -0.14 0.01 0.03 -0.04 2.79 2.65 1nr1E1 ASN 286 HD21 -0.07 -0.09 -0.02 -0.04 7.03 6.81 1nr1E1 ASN 286 HD22 -0.07 0.48 -0.04 -0.04 7.74 8.07 1nr1E1 PRO 287 HA -0.51 0.08 0.39 -0.51 4.44 3.89 1nr1E1 PRO 287 HB2 -0.16 0.02 0.05 -0.04 2.28 2.15 1nr1E1 PRO 287 HB3 -0.22 0.08 0.09 -0.04 2.02 1.93 1nr1E1 PRO 287 HG2 -0.05 0.06 0.08 -0.04 2.03 2.07 1nr1E1 PRO 287 HG3 -0.68 0.05 0.11 -0.04 2.03 1.47 1nr1E1 PRO 287 HD2 -0.20 0.10 0.14 -0.04 3.68 3.69 1nr1E1 PRO 287 HD3 -0.67 0.11 0.16 -0.04 3.65 3.21 1nr1E1 ASP 288 H -0.17 0.00 -0.30 -0.55 8.40 7.39 1nr1E1 ASP 288 HA -0.09 0.06 0.42 -0.75 4.63 4.26 1nr1E1 ASP 288 HB2 -0.08 0.02 0.03 -0.04 2.71 2.64 1nr1E1 ASP 288 HB3 -0.06 0.02 0.04 -0.04 2.70 2.65 1nr1E1 GLY 289 H -0.17 0.31 -0.19 -0.55 8.43 7.83 1nr1E1 GLY 289 HA2 -0.17 0.16 0.26 -0.51 4.01 3.75 1nr1E1 GLY 289 HA3 -0.08 0.15 0.92 -0.51 4.01 4.49 1nr1E1 ILE 290 H -0.14 0.48 0.28 -0.55 8.25 8.32 1nr1E1 ILE 290 HA 0.01 0.24 0.97 -0.75 4.18 4.65 1nr1E1 ILE 290 HB -0.15 -0.10 -0.11 -0.04 1.89 1.48 1nr1E1 ILE 290 HG12 -0.17 0.33 -0.11 -0.04 1.49 1.49 1nr1E1 ILE 290 HG13 -0.14 -0.16 -0.22 -0.04 1.21 0.65 1nr1E1 ILE 290 HG23 -0.02 0.02 -0.02 -0.04 0.93 0.87 1nr1E1 ILE 290 HD13 -0.04 0.02 -0.23 -0.04 0.88 0.58 1nr1E1 ASP 291 H 0.04 0.18 0.12 -0.55 8.40 8.19 1nr1E1 ASP 291 HA -0.27 0.26 0.69 -0.75 4.63 4.56 1nr1E1 ASP 291 HB2 -0.01 0.14 0.06 -0.04 2.71 2.86 1nr1E1 ASP 291 HB3 0.00 -0.11 0.13 -0.04 2.70 2.69 1nr1E1 PRO 292 HA -0.07 0.08 0.35 -0.51 4.44 4.29 1nr1E1 PRO 292 HB2 -0.17 -0.04 0.10 -0.04 2.28 2.12 1nr1E1 PRO 292 HB3 -0.07 0.01 -0.06 -0.04 2.02 1.86 1nr1E1 PRO 292 HG2 -0.28 0.14 0.08 -0.04 2.03 1.92 1nr1E1 PRO 292 HG3 -0.11 0.09 -0.06 -0.04 2.03 1.91 1nr1E1 PRO 292 HD2 -0.79 0.06 0.22 -0.04 3.68 3.13 1nr1E1 PRO 292 HD3 -0.73 0.39 0.35 -0.04 3.65 3.62 1nr1E1 LYS 293 H -0.13 0.20 -0.04 -0.55 8.42 7.91 1nr1E1 LYS 293 HA -0.05 0.08 0.38 -0.75 4.32 3.97 1nr1E1 LYS 293 HB2 -0.06 0.03 0.08 -0.04 1.87 1.89 1nr1E1 LYS 293 HB3 -0.04 -0.01 0.07 -0.04 1.79 1.76 1nr1E1 LYS 293 HG2 -0.01 0.04 -0.08 -0.04 1.46 1.37 1nr1E1 LYS 293 HG3 -0.01 0.00 -0.27 -0.04 1.46 1.15 1nr1E1 LYS 293 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.61 1nr1E1 LYS 293 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.62 1nr1E1 LYS 293 HE2 -0.06 -0.04 0.01 -0.04 2.99 2.86 1nr1E1 LYS 293 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 1nr1E1 GLU 294 H -0.03 0.09 -0.32 -0.55 8.60 7.80 1nr1E1 GLU 294 HA 0.06 0.09 0.45 -0.75 4.29 4.14 1nr1E1 GLU 294 HB2 0.15 0.08 0.08 -0.04 2.09 2.35 1nr1E1 GLU 294 HB3 0.25 0.07 0.03 -0.04 1.99 2.29 1nr1E1 GLU 294 HG2 0.05 0.01 -0.03 -0.04 2.34 2.33 1nr1E1 GLU 294 HG3 0.02 -0.08 0.01 -0.04 2.34 2.24 1nr1E1 LEU 295 H -0.21 0.55 -0.07 -0.55 8.37 8.09 1nr1E1 LEU 295 HA -0.94 0.11 0.58 -0.75 4.35 3.35 1nr1E1 LEU 295 HB2 -0.80 0.05 0.05 -0.04 1.64 0.90 1nr1E1 LEU 295 HB3 -0.43 0.04 0.01 -0.04 1.64 1.22 1nr1E1 LEU 295 HG -0.75 -0.07 0.00 -0.04 1.64 0.78 1nr1E1 LEU 295 HD13 -0.91 0.01 0.07 -0.04 0.93 0.06 1nr1E1 LEU 295 HD23 -0.96 -0.01 -0.08 -0.04 0.89 -0.21 1nr1E1 GLU 296 H -0.01 0.48 -0.32 -0.55 8.60 8.21 1nr1E1 GLU 296 HA 0.32 0.04 0.52 -0.75 4.29 4.42 1nr1E1 GLU 296 HB2 0.07 -0.01 0.04 -0.04 2.09 2.15 1nr1E1 GLU 296 HB3 -0.01 0.08 0.08 -0.04 1.99 2.10 1nr1E1 GLU 296 HG2 -0.05 0.00 -0.00 -0.04 2.34 2.25 1nr1E1 GLU 296 HG3 -0.16 -0.05 0.03 -0.04 2.34 2.12 1nr1E1 ASP 297 H 0.02 0.28 -0.31 -0.55 8.40 7.84 1nr1E1 ASP 297 HA 0.01 0.07 0.72 -0.75 4.63 4.67 1nr1E1 ASP 297 HB2 0.06 0.09 0.14 -0.04 2.71 2.97 1nr1E1 ASP 297 HB3 0.06 -0.02 0.01 -0.04 2.70 2.70 1nr1E1 PHE 298 H 0.10 0.21 -0.25 -0.55 8.34 7.85 1nr1E1 PHE 298 HA -0.16 0.05 0.48 -0.75 4.62 4.24 1nr1E1 PHE 298 HB2 0.01 0.12 0.20 -0.04 3.15 3.44 1nr1E1 PHE 298 HB3 -0.22 -0.02 0.21 -0.04 3.06 2.99 1nr1E1 PHE 298 HD2 0.08 -0.06 -0.03 -0.04 7.28 7.23 1nr1E1 PHE 298 HE2 0.24 -0.01 -0.37 -0.04 7.38 7.21 1nr1E1 PHE 298 HZ 0.26 0.11 -0.09 -0.04 7.32 7.55 1nr1E1 LYS 299 H 0.06 0.44 0.01 -0.55 8.42 8.38 1nr1E1 LYS 299 HA -0.05 0.33 0.13 -0.75 4.32 3.98 1nr1E1 LYS 299 HB2 0.22 -0.09 0.04 -0.04 1.87 2.00 1nr1E1 LYS 299 HB3 0.19 -0.05 0.08 -0.04 1.79 1.96 1nr1E1 LYS 299 HG2 0.14 -0.05 -0.04 -0.04 1.46 1.46 1nr1E1 LYS 299 HG3 0.04 0.09 -0.38 -0.04 1.46 1.17 1nr1E1 LYS 299 HD2 0.07 0.15 0.10 -0.04 1.69 1.98 1nr1E1 LYS 299 HD3 0.23 -0.15 -0.02 -0.04 1.68 1.69 1nr1E1 LYS 299 HE2 0.09 0.06 0.01 -0.04 2.99 3.11 1nr1E1 LYS 299 HE3 0.05 0.07 -0.00 -0.04 2.99 3.06 1nr1E1 LEU 300 H -0.02 0.08 -0.68 -0.55 8.37 7.20 1nr1E1 LEU 300 HA -0.04 -0.01 0.34 -0.75 4.35 3.89 1nr1E1 LEU 300 HB2 -0.02 0.24 0.13 -0.04 1.64 1.95 1nr1E1 LEU 300 HB3 -0.03 -0.03 0.12 -0.04 1.64 1.66 1nr1E1 LEU 300 HG -0.02 -0.04 0.02 -0.04 1.64 1.55 1nr1E1 LEU 300 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1nr1E1 LEU 300 HD23 -0.03 -0.02 -0.00 -0.04 0.89 0.80 1nr1E1 GLN 301 H -0.09 0.46 -0.02 -0.55 8.47 8.27 1nr1E1 GLN 301 HA -0.02 -0.12 0.31 -0.75 4.36 3.78 1nr1E1 GLN 301 HB2 -0.02 0.01 0.20 -0.04 2.15 2.29 1nr1E1 GLN 301 HB3 -0.20 0.09 0.11 -0.04 2.02 1.98 1nr1E1 GLN 301 HG2 0.14 -0.01 -0.02 -0.04 2.40 2.47 1nr1E1 GLN 301 HG3 0.05 -0.08 0.10 -0.04 2.39 2.41 1nr1E1 GLN 301 HE21 0.20 -0.06 -0.02 -0.04 6.97 7.05 1nr1E1 GLN 301 HE22 0.33 0.09 -0.06 -0.04 7.69 8.00 1nr1E1 HIS 302 H -0.38 0.56 -0.71 -0.55 8.41 7.33 1nr1E1 HIS 302 HA -0.07 -0.04 0.47 -0.75 4.63 4.24 1nr1E1 HIS 302 HB2 -0.12 -0.14 0.01 -0.04 3.26 2.98 1nr1E1 HIS 302 HB3 -0.10 0.11 0.05 -0.04 3.20 3.22 1nr1E1 HIS 302 HD2 -0.34 -0.09 -0.26 -0.04 6.97 6.23 1nr1E1 HIS 302 HE1 -0.27 -0.05 -0.05 -0.04 7.75 7.34 1nr1E1 GLY 303 H 0.04 0.03 0.12 -0.55 8.43 8.08 1nr1E1 GLY 303 HA2 0.02 -0.06 0.39 -0.51 4.01 3.86 1nr1E1 GLY 303 HA3 0.04 -0.14 0.38 -0.51 4.01 3.78 1nr1E1 SER 304 H 0.05 -0.02 0.09 -0.55 8.46 8.03 1nr1E1 SER 304 HA 0.05 0.25 0.92 -0.75 4.49 4.94 1nr1E1 SER 304 HB2 0.08 -0.31 0.25 -0.04 3.95 3.92 1nr1E1 SER 304 HB3 0.06 0.02 0.07 -0.04 3.93 4.04 1nr1E1 ILE 305 H 0.09 -0.02 0.12 -0.55 8.25 7.90 1nr1E1 ILE 305 HA 0.32 0.31 0.73 -0.75 4.18 4.79 1nr1E1 ILE 305 HB -0.11 0.03 0.12 -0.04 1.89 1.89 1nr1E1 ILE 305 HG12 -0.02 -0.03 -0.08 -0.04 1.49 1.32 1nr1E1 ILE 305 HG13 0.05 -0.12 -0.05 -0.04 1.21 1.05 1nr1E1 ILE 305 HG23 -0.09 0.01 -0.08 -0.04 0.93 0.73 1nr1E1 ILE 305 HD13 -0.05 -0.01 -0.15 -0.04 0.88 0.63 1nr1E1 LEU 306 H 0.15 -0.04 -0.08 -0.55 8.37 7.86 1nr1E1 LEU 306 HA 0.14 0.05 0.48 -0.75 4.35 4.27 1nr1E1 LEU 306 HB2 0.11 -0.03 0.09 -0.04 1.64 1.77 1nr1E1 LEU 306 HB3 0.11 0.11 -0.06 -0.04 1.64 1.76 1nr1E1 LEU 306 HG 0.08 0.06 0.01 -0.04 1.64 1.75 1nr1E1 LEU 306 HD13 0.08 -0.10 -0.00 -0.04 0.93 0.86 1nr1E1 LEU 306 HD23 0.06 0.01 0.01 -0.04 0.89 0.93 1nr1E1 GLY 307 H 0.14 0.11 0.12 -0.55 8.43 8.26 1nr1E1 GLY 307 HA2 0.10 0.05 0.26 -0.51 4.01 3.91 1nr1E1 GLY 307 HA3 0.19 0.06 0.41 -0.51 4.01 4.16 1nr1E1 PHE 308 H 0.16 0.04 -0.07 -0.55 8.34 7.91 1nr1E1 PHE 308 HA -1.35 0.11 0.45 -0.75 4.62 3.08 1nr1E1 PHE 308 HB2 -0.25 0.04 0.03 -0.04 3.15 2.92 1nr1E1 PHE 308 HB3 -0.19 -0.09 0.06 -0.04 3.06 2.80 1nr1E1 PHE 308 HD2 -0.86 -0.05 -0.04 -0.04 7.28 6.29 1nr1E1 PHE 308 HE2 -0.19 -0.04 -0.05 -0.04 7.38 7.06 1nr1E1 PHE 308 HZ -0.14 -0.17 -0.10 -0.04 7.32 6.87 1nr1E1 PRO 309 HA -0.28 0.03 0.46 -0.51 4.44 4.14 1nr1E1 PRO 309 HB2 -0.44 -0.00 -0.01 -0.04 2.28 1.78 1nr1E1 PRO 309 HB3 -0.22 -0.01 0.11 -0.04 2.02 1.86 1nr1E1 PRO 309 HG2 -0.14 0.00 0.07 -0.04 2.03 1.92 1nr1E1 PRO 309 HG3 -0.12 0.07 0.07 -0.04 2.03 2.01 1nr1E1 PRO 309 HD2 -0.88 0.04 0.16 -0.04 3.68 2.96 1nr1E1 PRO 309 HD3 -0.88 0.22 0.24 -0.04 3.65 3.20 1nr1E1 LYS 310 H -0.25 0.08 0.14 -0.55 8.42 7.84 1nr1E1 LYS 310 HA -0.18 -0.03 0.34 -0.75 4.32 3.69 1nr1E1 LYS 310 HB2 -0.69 0.30 0.11 -0.04 1.87 1.55 1nr1E1 LYS 310 HB3 -0.21 -0.01 0.22 -0.04 1.79 1.75 1nr1E1 LYS 310 HG2 -0.18 -0.01 -0.02 -0.04 1.46 1.21 1nr1E1 LYS 310 HG3 -0.34 -0.10 -0.38 -0.04 1.46 0.61 1nr1E1 LYS 310 HD2 -0.22 0.00 -0.07 -0.04 1.69 1.36 1nr1E1 LYS 310 HD3 -0.11 0.01 -0.00 -0.04 1.68 1.53 1nr1E1 LYS 310 HE2 -0.09 0.00 -0.02 -0.04 2.99 2.84 1nr1E1 LYS 310 HE3 -0.13 -0.01 -0.06 -0.04 2.99 2.75 1nr1E1 ALA 311 H -0.14 0.14 -0.11 -0.55 8.40 7.74 1nr1E1 ALA 311 HA 0.03 0.18 0.60 -0.75 4.34 4.40 1nr1E1 ALA 311 HB3 0.12 0.02 -0.04 -0.04 1.41 1.47 1nr1E1 LYS 312 H 0.20 0.50 0.30 -0.55 8.42 8.86 1nr1E1 LYS 312 HA 0.08 0.13 0.71 -0.75 4.32 4.47 1nr1E1 LYS 312 HB2 0.19 -0.04 0.07 -0.04 1.87 2.05 1nr1E1 LYS 312 HB3 0.34 -0.03 -0.01 -0.04 1.79 2.04 1nr1E1 LYS 312 HG2 0.07 -0.03 -0.03 -0.04 1.46 1.43 1nr1E1 LYS 312 HG3 0.05 0.16 0.01 -0.04 1.46 1.64 1nr1E1 LYS 312 HD2 0.04 0.02 0.08 -0.04 1.69 1.80 1nr1E1 LYS 312 HD3 0.07 -0.04 0.01 -0.04 1.68 1.68 1nr1E1 LYS 312 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1nr1E1 LYS 312 HE3 0.01 0.04 0.04 -0.04 2.99 3.03 1nr1E1 PRO 313 HA 0.11 0.24 0.85 -0.51 4.44 5.13 1nr1E1 PRO 313 HB2 0.02 -0.01 0.15 -0.04 2.28 2.40 1nr1E1 PRO 313 HB3 0.05 -0.03 0.15 -0.04 2.02 2.14 1nr1E1 PRO 313 HG2 0.04 0.01 0.11 -0.04 2.03 2.15 1nr1E1 PRO 313 HG3 0.07 -0.03 0.07 -0.04 2.03 2.10 1nr1E1 PRO 313 HD2 0.03 0.07 0.24 -0.04 3.68 3.98 1nr1E1 PRO 313 HD3 0.05 0.21 0.24 -0.04 3.65 4.11 1nr1E1 TYR 314 H 0.22 0.37 0.03 -0.55 8.29 8.36 1nr1E1 TYR 314 HA -0.22 0.11 0.47 -0.75 4.56 4.16 1nr1E1 TYR 314 HB2 0.20 0.05 -0.31 -0.04 3.06 2.95 1nr1E1 TYR 314 HB3 0.08 -0.11 -0.27 -0.04 2.98 2.64 1nr1E1 TYR 314 HD2 -0.46 -0.08 -0.19 -0.04 7.15 6.38 1nr1E1 TYR 314 HE2 -0.31 -0.01 -0.23 -0.04 6.85 6.26 1nr1E1 GLU 315 H -0.86 0.31 0.08 -0.55 8.60 7.58 1nr1E1 GLU 315 HA -0.24 0.03 0.63 -0.75 4.29 3.95 1nr1E1 GLU 315 HB2 -0.15 0.07 -0.23 -0.04 2.09 1.74 1nr1E1 GLU 315 HB3 -0.24 0.04 -0.01 -0.04 1.99 1.73 1nr1E1 GLU 315 HG2 -0.10 0.02 -0.05 -0.04 2.34 2.17 1nr1E1 GLU 315 HG3 -0.14 0.01 -0.18 -0.04 2.34 1.98 1nr1E1 GLY 316 H -0.17 0.04 -0.03 -0.55 8.43 7.72 1nr1E1 GLY 316 HA2 -0.11 -0.01 0.32 -0.51 4.01 3.70 1nr1E1 GLY 316 HA3 -0.22 0.28 0.82 -0.51 4.01 4.38 1nr1E1 SER 317 H -0.01 0.10 0.07 -0.55 8.46 8.07 1nr1E1 SER 317 HA 0.08 -0.04 0.33 -0.75 4.49 4.10 1nr1E1 SER 317 HB2 0.07 -0.06 0.02 -0.04 3.95 3.94 1nr1E1 SER 317 HB3 0.04 0.07 0.10 -0.04 3.93 4.09 1nr1E1 ILE 318 H 0.18 0.09 -0.05 -0.55 8.25 7.93 1nr1E1 ILE 318 HA 0.45 0.21 0.28 -0.75 4.18 4.37 1nr1E1 ILE 318 HB 0.10 0.06 -0.05 -0.04 1.89 1.96 1nr1E1 ILE 318 HG12 0.12 -0.09 -0.15 -0.04 1.49 1.33 1nr1E1 ILE 318 HG13 0.10 0.08 -0.51 -0.04 1.21 0.84 1nr1E1 ILE 318 HG23 0.30 -0.01 -0.14 -0.04 0.93 1.05 1nr1E1 ILE 318 HD13 0.09 -0.01 -0.24 -0.04 0.88 0.67 1nr1E1 LEU 319 H 0.13 -0.05 -0.77 -0.55 8.37 7.13 1nr1E1 LEU 319 HA 0.10 0.04 0.30 -0.75 4.35 4.03 1nr1E1 LEU 319 HB2 0.10 0.03 -0.09 -0.04 1.64 1.63 1nr1E1 LEU 319 HB3 0.11 0.05 -0.11 -0.04 1.64 1.65 1nr1E1 LEU 319 HG 0.09 -0.01 -0.09 -0.04 1.64 1.59 1nr1E1 LEU 319 HD13 0.09 -0.03 -0.14 -0.04 0.93 0.81 1nr1E1 LEU 319 HD23 0.09 -0.01 -0.17 -0.04 0.89 0.76 1nr1E1 GLU 320 H 0.14 0.45 -0.21 -0.55 8.60 8.43 1nr1E1 GLU 320 HA 0.11 0.12 0.68 -0.75 4.29 4.45 1nr1E1 GLU 320 HB2 0.11 0.09 0.02 -0.04 2.09 2.26 1nr1E1 GLU 320 HB3 0.10 0.03 0.09 -0.04 1.99 2.17 1nr1E1 GLU 320 HG2 0.06 0.17 0.00 -0.04 2.34 2.53 1nr1E1 GLU 320 HG3 0.09 -0.08 -0.30 -0.04 2.34 2.00 1nr1E1 ALA 321 H 0.15 0.20 -0.59 -0.55 8.40 7.62 1nr1E1 ALA 321 HA 0.21 0.01 0.31 -0.75 4.34 4.12 1nr1E1 ALA 321 HB3 0.04 -0.02 -0.03 -0.04 1.41 1.36 1nr1E1 ASP 322 H 0.20 0.09 0.11 -0.55 8.40 8.24 1nr1E1 ASP 322 HA 0.08 0.17 0.75 -0.75 4.63 4.88 1nr1E1 ASP 322 HB2 0.13 0.02 0.09 -0.04 2.71 2.91 1nr1E1 ASP 322 HB3 0.12 -0.07 0.15 -0.04 2.70 2.86 1nr1E1 CYS 323 H 0.04 0.43 0.05 -0.55 8.50 8.47 1nr1E1 CYS 323 HA -0.03 0.09 0.41 -0.75 4.58 4.29 1nr1E1 CYS 323 HB2 -0.01 0.26 0.08 -0.04 2.97 3.26 1nr1E1 CYS 323 HB3 -0.05 0.03 -0.24 -0.04 2.97 2.66 1nr1E1 ASP 324 H 0.01 0.66 0.37 -0.55 8.40 8.89 1nr1E1 ASP 324 HA 0.02 0.19 0.82 -0.75 4.63 4.91 1nr1E1 ASP 324 HB2 0.03 -0.15 0.23 -0.04 2.71 2.77 1nr1E1 ASP 324 HB3 0.02 0.02 0.04 -0.04 2.70 2.74 1nr1E1 ILE 325 H 0.07 0.23 0.20 -0.55 8.25 8.20 1nr1E1 ILE 325 HA 0.01 0.31 1.04 -0.75 4.18 4.78 1nr1E1 ILE 325 HB 0.08 -0.10 -0.05 -0.04 1.89 1.79 1nr1E1 ILE 325 HG12 0.00 0.09 -0.11 -0.04 1.49 1.44 1nr1E1 ILE 325 HG13 0.06 -0.10 0.03 -0.04 1.21 1.17 1nr1E1 ILE 325 HG23 -0.04 0.01 -0.10 -0.04 0.93 0.76 1nr1E1 ILE 325 HD13 -0.02 0.02 -0.07 -0.04 0.88 0.77 1nr1E1 LEU 326 H -0.00 0.69 0.35 -0.55 8.37 8.86 1nr1E1 LEU 326 HA 0.08 0.17 0.93 -0.75 4.35 4.78 1nr1E1 LEU 326 HB2 0.04 0.06 -0.02 -0.04 1.64 1.68 1nr1E1 LEU 326 HB3 -0.01 0.07 0.22 -0.04 1.64 1.88 1nr1E1 LEU 326 HG 0.06 0.15 0.03 -0.04 1.64 1.84 1nr1E1 LEU 326 HD13 0.00 -0.04 -0.14 -0.04 0.93 0.71 1nr1E1 LEU 326 HD23 0.07 -0.02 -0.11 -0.04 0.89 0.78 1nr1E1 ILE 327 H 0.10 0.52 0.21 -0.55 8.25 8.53 1nr1E1 ILE 327 HA 0.00 0.30 1.17 -0.75 4.18 4.90 1nr1E1 ILE 327 HB 0.01 0.11 0.06 -0.04 1.89 2.02 1nr1E1 ILE 327 HG12 0.14 -0.00 0.13 -0.04 1.49 1.71 1nr1E1 ILE 327 HG13 0.08 -0.08 0.03 -0.04 1.21 1.20 1nr1E1 ILE 327 HG23 -0.02 -0.01 -0.25 -0.04 0.93 0.61 1nr1E1 ILE 327 HD13 0.01 0.01 -0.13 -0.04 0.88 0.73 1nr1E1 PRO 328 HA 0.06 0.06 0.62 -0.51 4.44 4.66 1nr1E1 PRO 328 HB2 0.04 -0.08 0.23 -0.04 2.28 2.42 1nr1E1 PRO 328 HB3 0.05 0.06 0.09 -0.04 2.02 2.18 1nr1E1 PRO 328 HG2 0.01 0.01 -0.04 -0.04 2.03 1.98 1nr1E1 PRO 328 HG3 0.03 0.07 -0.07 -0.04 2.03 2.02 1nr1E1 PRO 328 HD2 -0.01 0.08 0.00 -0.04 3.68 3.71 1nr1E1 PRO 328 HD3 -0.00 0.37 -0.02 -0.04 3.65 3.96 1nr1E1 ALA 329 H 0.07 0.55 0.31 -0.55 8.40 8.79 1nr1E1 ALA 329 HA 0.04 0.10 0.88 -0.75 4.34 4.62 1nr1E1 ALA 329 HB3 0.06 -0.02 0.05 -0.04 1.41 1.46 1nr1E1 ALA 330 H 0.05 0.30 -0.24 -0.55 8.40 7.96 1nr1E1 ALA 330 HA 0.05 0.02 0.45 -0.75 4.34 4.10 1nr1E1 ALA 330 HB3 0.06 -0.01 -0.02 -0.04 1.41 1.41 1nr1E1 SER 331 H 0.06 0.06 0.06 -0.55 8.46 8.10 1nr1E1 SER 331 HA 0.06 -0.05 0.33 -0.75 4.49 4.07 1nr1E1 SER 331 HB2 0.06 -0.00 -0.07 -0.04 3.95 3.89 1nr1E1 SER 331 HB3 0.05 0.13 0.02 -0.04 3.93 4.09 1nr1E1 GLU 332 H 0.06 0.01 0.11 -0.55 8.60 8.24 1nr1E1 GLU 332 HA 0.08 0.15 0.41 -0.75 4.29 4.17 1nr1E1 GLU 332 HB2 0.09 -0.03 0.10 -0.04 2.09 2.21 1nr1E1 GLU 332 HB3 0.07 -0.03 0.06 -0.04 1.99 2.05 1nr1E1 GLU 332 HG2 0.08 0.05 -0.03 -0.04 2.34 2.39 1nr1E1 GLU 332 HG3 0.12 0.12 0.16 -0.04 2.34 2.70 1nr1E1 LYS 333 H 0.09 0.77 0.29 -0.55 8.42 9.02 1nr1E1 LYS 333 HA 0.08 -0.05 -0.05 -0.75 4.32 3.55 1nr1E1 LYS 333 HB2 0.05 -0.03 0.00 -0.04 1.87 1.86 1nr1E1 LYS 333 HB3 0.07 -0.05 -0.06 -0.04 1.79 1.70 1nr1E1 LYS 333 HG2 0.05 -0.14 -0.46 -0.04 1.46 0.86 1nr1E1 LYS 333 HG3 0.04 0.13 -0.17 -0.04 1.46 1.41 1nr1E1 LYS 333 HD2 -0.00 0.03 -0.07 -0.04 1.69 1.61 1nr1E1 LYS 333 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.61 1nr1E1 LYS 333 HE2 -0.00 0.05 -0.13 -0.04 2.99 2.86 1nr1E1 LYS 333 HE3 0.04 -0.03 -0.09 -0.04 2.99 2.88 1nr1E1 GLN 334 H 0.08 0.34 0.04 -0.55 8.47 8.38 1nr1E1 GLN 334 HA 0.06 0.13 0.57 -0.75 4.36 4.37 1nr1E1 GLN 334 HB2 0.07 0.07 0.04 -0.04 2.15 2.29 1nr1E1 GLN 334 HB3 0.08 -0.05 0.00 -0.04 2.02 2.01 1nr1E1 GLN 334 HG2 0.07 -0.07 -0.09 -0.04 2.40 2.27 1nr1E1 GLN 334 HG3 0.06 -0.04 -0.04 -0.04 2.39 2.33 1nr1E1 GLN 334 HE21 0.05 -0.01 -0.07 -0.04 6.97 6.90 1nr1E1 GLN 334 HE22 0.05 -0.04 -0.05 -0.04 7.69 7.61 1nr1E1 LEU 335 H 0.11 0.31 0.18 -0.55 8.37 8.43 1nr1E1 LEU 335 HA 0.13 0.06 0.54 -0.75 4.35 4.32 1nr1E1 LEU 335 HB2 0.24 -0.09 0.19 -0.04 1.64 1.94 1nr1E1 LEU 335 HB3 0.41 0.07 -0.00 -0.04 1.64 2.08 1nr1E1 LEU 335 HG 0.11 -0.06 0.04 -0.04 1.64 1.70 1nr1E1 LEU 335 HD13 0.06 0.02 -0.07 -0.04 0.93 0.89 1nr1E1 LEU 335 HD23 0.17 0.03 -0.11 -0.04 0.89 0.94 1nr1E1 THR 336 H 0.06 0.16 0.29 -0.55 8.28 8.24 1nr1E1 THR 336 HA 0.04 0.11 0.95 -0.75 4.39 4.74 1nr1E1 THR 336 HB 0.01 -0.03 0.17 -0.04 4.32 4.43 1nr1E1 THR 336 HG23 0.04 0.08 -0.22 -0.04 1.22 1.07 1nr1E1 LYS 337 H -0.01 0.19 0.13 -0.55 8.42 8.18 1nr1E1 LYS 337 HA -0.09 0.11 0.28 -0.75 4.32 3.87 1nr1E1 LYS 337 HB2 -0.03 -0.12 0.00 -0.04 1.87 1.68 1nr1E1 LYS 337 HB3 -0.02 0.05 0.02 -0.04 1.79 1.80 1nr1E1 LYS 337 HG2 -0.05 0.06 0.15 -0.04 1.46 1.57 1nr1E1 LYS 337 HG3 -0.04 0.04 0.01 -0.04 1.46 1.43 1nr1E1 LYS 337 HD2 -0.02 -0.01 -0.10 -0.04 1.69 1.52 1nr1E1 LYS 337 HD3 -0.03 0.06 -0.00 -0.04 1.68 1.67 1nr1E1 LYS 337 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.95 1nr1E1 LYS 337 HE3 -0.02 0.03 0.00 -0.04 2.99 2.96 1nr1E1 SER 338 H -0.01 -0.15 -0.83 -0.55 8.46 6.92 1nr1E1 SER 338 HA -0.01 0.19 0.51 -0.75 4.49 4.42 1nr1E1 SER 338 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 1nr1E1 SER 338 HB3 0.01 -0.06 0.06 -0.04 3.93 3.90 1nr1E1 ASN 339 H 0.00 -0.00 0.07 -0.55 8.53 8.06 1nr1E1 ASN 339 HA 0.01 0.25 0.74 -0.75 4.76 5.01 1nr1E1 ASN 339 HB2 0.05 0.05 -0.06 -0.04 2.88 2.89 1nr1E1 ASN 339 HB3 0.03 0.01 -0.01 -0.04 2.79 2.78 1nr1E1 ASN 339 HD21 0.08 0.12 0.01 -0.04 7.03 7.20 1nr1E1 ASN 339 HD22 0.07 -0.02 -0.07 -0.04 7.74 7.68 1nr1E1 ALA 340 H -0.06 0.50 0.05 -0.55 8.40 8.35 1nr1E1 ALA 340 HA -0.19 -0.04 0.25 -0.75 4.34 3.60 1nr1E1 ALA 340 HB3 -0.43 -0.00 -0.04 -0.04 1.41 0.89 1nr1E1 PRO 341 HA -0.06 0.09 0.37 -0.51 4.44 4.33 1nr1E1 PRO 341 HB2 -0.02 0.04 -0.07 -0.04 2.28 2.18 1nr1E1 PRO 341 HB3 -0.03 0.03 0.06 -0.04 2.02 2.03 1nr1E1 PRO 341 HG2 -0.05 0.07 -0.01 -0.04 2.03 2.01 1nr1E1 PRO 341 HG3 -0.08 -0.02 -0.01 -0.04 2.03 1.88 1nr1E1 PRO 341 HD2 -0.06 0.17 -0.49 -0.04 3.68 3.26 1nr1E1 PRO 341 HD3 -0.13 -0.05 -0.10 -0.04 3.65 3.34 1nr1E1 ARG 342 H 0.00 0.65 -0.43 -0.55 8.46 8.14 1nr1E1 ARG 342 HA 0.04 0.21 0.78 -0.75 4.34 4.61 1nr1E1 ARG 342 HB2 0.02 -0.06 -0.00 -0.04 1.90 1.81 1nr1E1 ARG 342 HB3 0.04 -0.04 0.08 -0.04 1.80 1.84 1nr1E1 ARG 342 HG2 0.05 -0.05 0.10 -0.04 1.67 1.73 1nr1E1 ARG 342 HG3 0.04 0.07 0.10 -0.04 1.67 1.84 1nr1E1 ARG 342 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 1nr1E1 ARG 342 HD3 0.02 0.00 -0.00 -0.04 3.22 3.20 1nr1E1 VAL 343 H 0.10 0.36 -0.24 -0.55 8.24 7.91 1nr1E1 VAL 343 HA 0.12 0.01 0.49 -0.75 4.13 4.00 1nr1E1 VAL 343 HB 0.20 -0.05 -0.02 -0.04 2.12 2.21 1nr1E1 VAL 343 HG13 0.32 -0.03 -0.11 -0.04 0.97 1.11 1nr1E1 VAL 343 HG23 0.42 0.09 -0.06 -0.04 0.95 1.36 1nr1E1 LYS 344 H 0.10 0.13 0.19 -0.55 8.42 8.28 1nr1E1 LYS 344 HA 0.08 0.22 0.92 -0.75 4.32 4.79 1nr1E1 LYS 344 HB2 0.09 0.33 0.05 -0.04 1.87 2.29 1nr1E1 LYS 344 HB3 0.07 -0.13 0.07 -0.04 1.79 1.77 1nr1E1 LYS 344 HG2 0.09 0.25 -0.09 -0.04 1.46 1.67 1nr1E1 LYS 344 HG3 0.09 -0.16 -0.11 -0.04 1.46 1.24 1nr1E1 LYS 344 HD2 0.07 -0.09 -0.04 -0.04 1.69 1.59 1nr1E1 LYS 344 HD3 0.07 0.18 -0.33 -0.04 1.68 1.56 1nr1E1 LYS 344 HE2 0.07 0.18 -0.08 -0.04 2.99 3.12 1nr1E1 LYS 344 HE3 0.07 -0.11 -0.04 -0.04 2.99 2.87 1nr1E1 ALA 345 H 0.07 -0.04 0.08 -0.55 8.40 7.96 1nr1E1 ALA 345 HA 0.04 0.41 0.39 -0.75 4.34 4.42 1nr1E1 ALA 345 HB3 0.02 -0.02 -0.09 -0.04 1.41 1.28 1nr1E1 LYS 346 H 0.02 0.49 0.48 -0.55 8.42 8.86 1nr1E1 LYS 346 HA 0.03 0.24 0.85 -0.75 4.32 4.70 1nr1E1 LYS 346 HB2 0.02 -0.10 0.17 -0.04 1.87 1.91 1nr1E1 LYS 346 HB3 0.03 -0.02 0.16 -0.04 1.79 1.92 1nr1E1 LYS 346 HG2 0.04 0.03 0.02 -0.04 1.46 1.50 1nr1E1 LYS 346 HG3 0.04 0.02 0.05 -0.04 1.46 1.52 1nr1E1 LYS 346 HD2 0.05 0.12 -0.01 -0.04 1.69 1.81 1nr1E1 LYS 346 HD3 0.05 -0.03 0.04 -0.04 1.68 1.69 1nr1E1 LYS 346 HE2 0.04 0.13 0.18 -0.04 2.99 3.30 1nr1E1 LYS 346 HE3 0.04 -0.11 0.22 -0.04 2.99 3.10 1nr1E1 ILE 347 H -0.02 0.42 0.31 -0.55 8.25 8.42 1nr1E1 ILE 347 HA -0.08 0.34 1.03 -0.75 4.18 4.71 1nr1E1 ILE 347 HB -0.03 -0.05 0.05 -0.04 1.89 1.82 1nr1E1 ILE 347 HG12 -0.05 0.07 0.02 -0.04 1.49 1.49 1nr1E1 ILE 347 HG13 -0.01 0.02 -0.24 -0.04 1.21 0.94 1nr1E1 ILE 347 HG23 -0.09 -0.04 -0.28 -0.04 0.93 0.48 1nr1E1 ILE 347 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.71 1nr1E1 ILE 348 H -0.17 0.87 0.35 -0.55 8.25 8.75 1nr1E1 ILE 348 HA -0.12 0.27 1.03 -0.75 4.18 4.60 1nr1E1 ILE 348 HB -0.29 -0.14 0.12 -0.04 1.89 1.54 1nr1E1 ILE 348 HG12 -0.38 0.07 -0.40 -0.04 1.49 0.74 1nr1E1 ILE 348 HG13 -1.06 -0.05 -0.20 -0.04 1.21 -0.14 1nr1E1 ILE 348 HG23 -0.18 -0.03 -0.10 -0.04 0.93 0.57 1nr1E1 ILE 348 HD13 -0.27 0.03 -0.17 -0.04 0.88 0.43 1nr1E1 ALA 349 H -0.07 0.67 0.25 -0.55 8.40 8.71 1nr1E1 ALA 349 HA -0.11 0.12 0.95 -0.75 4.34 4.55 1nr1E1 ALA 349 HB3 -0.08 0.01 -0.03 -0.04 1.41 1.26 1nr1E1 GLU 350 H -0.08 0.58 0.16 -0.55 8.60 8.71 1nr1E1 GLU 350 HA -0.02 0.02 0.50 -0.75 4.29 4.04 1nr1E1 GLU 350 HB2 -0.04 -0.03 0.22 -0.04 2.09 2.20 1nr1E1 GLU 350 HB3 -0.00 0.07 0.15 -0.04 1.99 2.17 1nr1E1 GLU 350 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.24 1nr1E1 GLU 350 HG3 -0.06 0.19 -0.04 -0.04 2.34 2.39 1nr1E1 GLY 351 H -0.00 0.30 0.24 -0.55 8.43 8.43 1nr1E1 GLY 351 HA2 -0.03 0.13 0.49 -0.51 4.01 4.09 1nr1E1 GLY 351 HA3 -0.00 -0.05 0.20 -0.51 4.01 3.65 1nr1E1 ALA 352 H 0.02 0.20 0.08 -0.55 8.40 8.15 1nr1E1 ALA 352 HA 0.02 0.11 0.74 -0.75 4.34 4.46 1nr1E1 ALA 352 HB3 0.04 -0.04 0.01 -0.04 1.41 1.38 1nr1E1 ASN 353 H 0.05 0.14 0.07 -0.55 8.53 8.24 1nr1E1 ASN 353 HA 0.06 0.10 0.74 -0.75 4.76 4.91 1nr1E1 ASN 353 HB2 0.05 -0.03 0.12 -0.04 2.88 2.98 1nr1E1 ASN 353 HB3 0.09 -0.01 -0.03 -0.04 2.79 2.80 1nr1E1 ASN 353 HD21 0.01 0.11 -0.07 -0.04 7.03 7.04 1nr1E1 ASN 353 HD22 0.02 -0.07 -0.03 -0.04 7.74 7.62 1nr1E1 GLY 354 H 0.11 0.11 0.16 -0.55 8.43 8.26 1nr1E1 GLY 354 HA2 0.16 0.04 0.35 -0.51 4.01 4.05 1nr1E1 GLY 354 HA3 0.16 0.04 0.40 -0.51 4.01 4.10 1nr1E1 PRO 355 HA 0.08 0.11 0.52 -0.51 4.44 4.64 1nr1E1 PRO 355 HB2 0.06 -0.02 0.07 -0.04 2.28 2.34 1nr1E1 PRO 355 HB3 0.05 0.14 0.02 -0.04 2.02 2.20 1nr1E1 PRO 355 HG2 0.05 0.04 -0.07 -0.04 2.03 2.01 1nr1E1 PRO 355 HG3 0.03 0.04 0.05 -0.04 2.03 2.10 1nr1E1 PRO 355 HD2 0.07 -0.01 0.15 -0.04 3.68 3.85 1nr1E1 PRO 355 HD3 0.06 0.25 -0.35 -0.04 3.65 3.57 1nr1E1 THR 356 H 0.11 0.12 -0.32 -0.55 8.28 7.64 1nr1E1 THR 356 HA 0.14 0.30 0.97 -0.75 4.39 5.04 1nr1E1 THR 356 HB 0.23 0.04 -0.11 -0.04 4.32 4.44 1nr1E1 THR 356 HG23 0.09 -0.00 -0.20 -0.04 1.22 1.07 1nr1E1 THR 357 H 0.12 0.49 0.20 -0.55 8.28 8.55 1nr1E1 THR 357 HA 0.11 0.20 0.65 -0.75 4.39 4.60 1nr1E1 THR 357 HB 0.05 0.11 0.09 -0.04 4.32 4.53 1nr1E1 THR 357 HG23 0.06 0.01 0.15 -0.04 1.22 1.40 1nr1E1 PRO 358 HA 0.17 0.06 0.37 -0.51 4.44 4.54 1nr1E1 PRO 358 HB2 0.02 0.04 0.04 -0.04 2.28 2.33 1nr1E1 PRO 358 HB3 0.07 0.11 0.08 -0.04 2.02 2.24 1nr1E1 PRO 358 HG2 -0.11 0.03 0.09 -0.04 2.03 2.00 1nr1E1 PRO 358 HG3 0.16 0.07 0.11 -0.04 2.03 2.32 1nr1E1 PRO 358 HD2 0.04 0.11 0.22 -0.04 3.68 4.00 1nr1E1 PRO 358 HD3 0.15 0.22 0.28 -0.04 3.65 4.26 1nr1E1 GLU 359 H 0.04 0.04 -0.44 -0.55 8.60 7.70 1nr1E1 GLU 359 HA 0.01 0.21 0.68 -0.75 4.29 4.44 1nr1E1 GLU 359 HB2 0.00 -0.09 0.09 -0.04 2.09 2.05 1nr1E1 GLU 359 HB3 -0.01 0.07 0.05 -0.04 1.99 2.05 1nr1E1 GLU 359 HG2 0.00 -0.06 -0.03 -0.04 2.34 2.21 1nr1E1 GLU 359 HG3 -0.01 0.07 0.02 -0.04 2.34 2.38 1nr1E1 ALA 360 H 0.04 0.43 0.06 -0.55 8.40 8.37 1nr1E1 ALA 360 HA -0.19 0.10 0.35 -0.75 4.34 3.85 1nr1E1 ALA 360 HB3 0.04 -0.04 -0.12 -0.04 1.41 1.25 1nr1E1 ASP 361 H 0.14 0.32 -0.23 -0.55 8.40 8.08 1nr1E1 ASP 361 HA 0.35 0.05 0.27 -0.75 4.63 4.54 1nr1E1 ASP 361 HB2 0.14 0.07 -0.01 -0.04 2.71 2.87 1nr1E1 ASP 361 HB3 0.12 0.05 -0.10 -0.04 2.70 2.72 1nr1E1 LYS 362 H 0.05 0.15 -0.65 -0.55 8.42 7.41 1nr1E1 LYS 362 HA 0.04 0.04 0.39 -0.75 4.32 4.04 1nr1E1 LYS 362 HB2 -0.00 0.20 0.16 -0.04 1.87 2.19 1nr1E1 LYS 362 HB3 0.00 0.01 -0.01 -0.04 1.79 1.75 1nr1E1 LYS 362 HG2 0.03 -0.02 0.04 -0.04 1.46 1.47 1nr1E1 LYS 362 HG3 0.04 0.18 0.13 -0.04 1.46 1.77 1nr1E1 LYS 362 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.62 1nr1E1 LYS 362 HD3 0.01 -0.05 0.06 -0.04 1.68 1.66 1nr1E1 LYS 362 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 1nr1E1 LYS 362 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1nr1E1 ILE 363 H -0.10 0.25 -0.17 -0.55 8.25 7.68 1nr1E1 ILE 363 HA -0.06 0.06 0.44 -0.75 4.18 3.87 1nr1E1 ILE 363 HB -0.30 -0.04 0.18 -0.04 1.89 1.68 1nr1E1 ILE 363 HG12 -0.09 -0.02 0.03 -0.04 1.49 1.37 1nr1E1 ILE 363 HG13 -0.13 -0.01 -0.00 -0.04 1.21 1.02 1nr1E1 ILE 363 HG23 -0.37 -0.02 -0.40 -0.04 0.93 0.10 1nr1E1 ILE 363 HD13 -0.06 0.02 0.00 -0.04 0.88 0.80 1nr1E1 PHE 364 H -0.26 0.58 -0.07 -0.55 8.34 8.05 1nr1E1 PHE 364 HA 0.02 0.09 0.26 -0.75 4.62 4.24 1nr1E1 PHE 364 HB2 0.02 -0.01 0.08 -0.04 3.15 3.19 1nr1E1 PHE 364 HB3 0.01 0.11 -0.07 -0.04 3.06 3.07 1nr1E1 PHE 364 HD2 0.03 -0.00 -0.25 -0.04 7.28 7.01 1nr1E1 PHE 364 HE2 0.03 -0.01 -0.14 -0.04 7.38 7.22 1nr1E1 PHE 364 HZ 0.03 -0.09 -0.10 -0.04 7.32 7.12 1nr1E1 LEU 365 H 0.15 0.53 -0.23 -0.55 8.37 8.27 1nr1E1 LEU 365 HA 0.09 0.02 0.39 -0.75 4.35 4.09 1nr1E1 LEU 365 HB2 0.08 0.00 0.13 -0.04 1.64 1.81 1nr1E1 LEU 365 HB3 0.06 0.13 0.12 -0.04 1.64 1.90 1nr1E1 LEU 365 HG 0.05 0.06 -0.10 -0.04 1.64 1.61 1nr1E1 LEU 365 HD13 0.05 -0.04 -0.01 -0.04 0.93 0.89 1nr1E1 LEU 365 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.86 1nr1E1 GLU 366 H 0.04 0.40 -0.29 -0.55 8.60 8.20 1nr1E1 GLU 366 HA 0.03 0.01 0.52 -0.75 4.29 4.09 1nr1E1 GLU 366 HB2 0.01 0.11 0.19 -0.04 2.09 2.36 1nr1E1 GLU 366 HB3 0.01 -0.07 0.07 -0.04 1.99 1.96 1nr1E1 GLU 366 HG2 0.01 -0.09 0.05 -0.04 2.34 2.27 1nr1E1 GLU 366 HG3 0.01 0.54 0.22 -0.04 2.34 3.07 1nr1E1 ARG 367 H 0.05 0.49 -0.02 -0.55 8.46 8.42 1nr1E1 ARG 367 HA 0.04 0.07 0.57 -0.75 4.34 4.27 1nr1E1 ARG 367 HB2 0.10 0.01 0.01 -0.04 1.90 1.97 1nr1E1 ARG 367 HB3 0.05 0.01 0.13 -0.04 1.80 1.95 1nr1E1 ARG 367 HG2 0.01 -0.10 -0.05 -0.04 1.67 1.50 1nr1E1 ARG 367 HG3 0.01 0.19 -0.07 -0.04 1.67 1.76 1nr1E1 ARG 367 HD2 0.02 0.01 0.02 -0.04 3.22 3.22 1nr1E1 ARG 367 HD3 -0.02 -0.12 -0.02 -0.04 3.22 3.01 1nr1E1 ASN 368 H 0.07 0.16 -0.78 -0.55 8.53 7.43 1nr1E1 ASN 368 HA 0.06 -0.02 0.25 -0.75 4.76 4.30 1nr1E1 ASN 368 HB2 0.05 0.13 -0.19 -0.04 2.88 2.83 1nr1E1 ASN 368 HB3 0.05 0.03 0.29 -0.04 2.79 3.12 1nr1E1 ASN 368 HD21 0.03 -0.09 0.02 -0.04 7.03 6.95 1nr1E1 ASN 368 HD22 0.03 0.01 -0.05 -0.04 7.74 7.70 1nr1E1 ILE 369 H 0.12 0.55 -0.05 -0.55 8.25 8.33 1nr1E1 ILE 369 HA 0.05 0.31 0.77 -0.75 4.18 4.56 1nr1E1 ILE 369 HB 0.23 -0.22 -0.02 -0.04 1.89 1.84 1nr1E1 ILE 369 HG12 0.16 0.10 -0.26 -0.04 1.49 1.45 1nr1E1 ILE 369 HG13 0.43 -0.12 -0.11 -0.04 1.21 1.36 1nr1E1 ILE 369 HG23 -0.18 -0.04 -0.51 -0.04 0.93 0.17 1nr1E1 ILE 369 HD13 0.09 -0.02 -0.07 -0.04 0.88 0.84 1nr1E1 MET 370 H -0.02 0.69 0.30 -0.55 8.47 8.89 1nr1E1 MET 370 HA -0.04 0.11 0.68 -0.75 4.52 4.53 1nr1E1 MET 370 HB2 0.01 0.11 0.05 -0.04 2.15 2.28 1nr1E1 MET 370 HB3 -0.05 -0.00 0.21 -0.04 2.03 2.14 1nr1E1 MET 370 HG2 -0.21 -0.10 -0.37 -0.04 2.63 1.91 1nr1E1 MET 370 HG3 -0.10 -0.02 -0.01 -0.04 2.56 2.39 1nr1E1 MET 370 HE3 -0.43 -0.03 -0.15 -0.04 2.10 1.45 1nr1E1 VAL 371 H -0.10 0.28 0.24 -0.55 8.24 8.11 1nr1E1 VAL 371 HA -0.19 0.26 1.11 -0.75 4.13 4.55 1nr1E1 VAL 371 HB -0.09 -0.07 0.17 -0.04 2.12 2.09 1nr1E1 VAL 371 HG13 -0.12 -0.04 -0.21 -0.04 0.97 0.56 1nr1E1 VAL 371 HG23 -0.32 0.03 -0.18 -0.04 0.95 0.45 1nr1E1 ILE 372 H -0.18 0.69 0.31 -0.55 8.25 8.52 1nr1E1 ILE 372 HA -0.30 0.13 0.69 -0.75 4.18 3.95 1nr1E1 ILE 372 HB -0.17 -0.13 0.18 -0.04 1.89 1.74 1nr1E1 ILE 372 HG12 -0.60 0.06 -0.12 -0.04 1.49 0.79 1nr1E1 ILE 372 HG13 -0.26 0.04 -0.08 -0.04 1.21 0.87 1nr1E1 ILE 372 HG23 -0.15 0.01 -0.10 -0.04 0.93 0.65 1nr1E1 ILE 372 HD13 -0.18 0.01 -0.13 -0.04 0.88 0.54 1nr1E1 PRO 373 HA -0.06 -0.02 0.52 -0.51 4.44 4.37 1nr1E1 PRO 373 HB2 -0.11 -0.07 0.03 -0.04 2.28 2.09 1nr1E1 PRO 373 HB3 -0.10 -0.00 0.13 -0.04 2.02 2.00 1nr1E1 PRO 373 HG2 -0.02 -0.00 0.04 -0.04 2.03 2.00 1nr1E1 PRO 373 HG3 -0.11 0.14 -0.28 -0.04 2.03 1.74 1nr1E1 PRO 373 HD2 -0.17 0.16 0.23 -0.04 3.68 3.86 1nr1E1 PRO 373 HD3 -0.15 0.27 0.28 -0.04 3.65 4.01 1nr1E1 ASP 374 H -0.02 0.12 0.24 -0.55 8.40 8.20 1nr1E1 ASP 374 HA -0.03 0.30 0.41 -0.75 4.63 4.56 1nr1E1 ASP 374 HB2 0.03 0.08 0.09 -0.04 2.71 2.86 1nr1E1 ASP 374 HB3 0.02 0.09 0.26 -0.04 2.70 3.03 1nr1E1 LEU 375 H -0.06 0.01 -0.26 -0.55 8.37 7.51 1nr1E1 LEU 375 HA -0.04 0.09 0.35 -0.75 4.35 4.00 1nr1E1 LEU 375 HB2 -0.29 -0.08 0.05 -0.04 1.64 1.27 1nr1E1 LEU 375 HB3 -0.24 -0.02 -0.08 -0.04 1.64 1.26 1nr1E1 LEU 375 HG -0.15 0.11 -0.11 -0.04 1.64 1.45 1nr1E1 LEU 375 HD13 -0.20 -0.01 -0.07 -0.04 0.93 0.61 1nr1E1 LEU 375 HD23 -0.73 0.01 -0.17 -0.04 0.89 -0.04 1nr1E1 TYR 376 H 0.02 0.25 -0.52 -0.55 8.29 7.49 1nr1E1 TYR 376 HA -0.06 0.24 0.86 -0.75 4.56 4.84 1nr1E1 TYR 376 HB2 -0.08 0.01 -0.09 -0.04 3.06 2.85 1nr1E1 TYR 376 HB3 -0.10 -0.00 0.05 -0.04 2.98 2.88 1nr1E1 TYR 376 HD2 -0.06 -0.04 -0.10 -0.04 7.15 6.91 1nr1E1 TYR 376 HE2 0.08 0.04 -0.07 -0.04 6.85 6.86 1nr1E1 LEU 377 H -0.08 0.75 0.12 -0.55 8.37 8.62 1nr1E1 LEU 377 HA -0.55 0.07 0.25 -0.75 4.35 3.37 1nr1E1 LEU 377 HB2 -0.13 -0.01 -0.12 -0.04 1.64 1.34 1nr1E1 LEU 377 HB3 -0.11 0.36 -0.09 -0.04 1.64 1.76 1nr1E1 LEU 377 HG -0.13 -0.08 -0.11 -0.04 1.64 1.28 1nr1E1 LEU 377 HD13 -0.23 0.03 0.06 -0.04 0.93 0.76 1nr1E1 LEU 377 HD23 -0.10 -0.01 -0.37 -0.04 0.89 0.36 1nr1E1 ASN 378 H -0.10 0.31 -0.33 -0.55 8.53 7.86 1nr1E1 ASN 378 HA -0.09 0.22 1.10 -0.75 4.76 5.24 1nr1E1 ASN 378 HB2 -0.03 -0.18 0.22 -0.04 2.88 2.84 1nr1E1 ASN 378 HB3 -0.04 0.13 0.07 -0.04 2.79 2.91 1nr1E1 ASN 378 HD21 0.00 -0.09 -0.20 -0.04 7.03 6.71 1nr1E1 ASN 378 HD22 -0.01 -0.12 -0.02 -0.04 7.74 7.54 1nr1E1 ALA 379 H -0.15 0.60 -0.41 -0.55 8.40 7.90 1nr1E1 ALA 379 HA -0.04 0.10 0.62 -0.75 4.34 4.26 1nr1E1 ALA 379 HB3 -0.03 0.09 0.02 -0.04 1.41 1.44 1nr1E1 GLY 380 H -0.08 0.14 -0.42 -0.55 8.43 7.53 1nr1E1 GLY 380 HA2 -0.05 0.15 0.33 -0.51 4.01 3.94 1nr1E1 GLY 380 HA3 -0.04 0.09 0.14 -0.51 4.01 3.70 1nr1E1 GLY 381 H -0.04 0.20 -0.22 -0.55 8.43 7.83 1nr1E1 GLY 381 HA2 -0.02 0.00 0.34 -0.51 4.01 3.83 1nr1E1 GLY 381 HA3 -0.02 0.06 0.23 -0.51 4.01 3.76 1nr1E1 VAL 382 H -0.03 0.13 -0.28 -0.55 8.24 7.50 1nr1E1 VAL 382 HA -0.00 0.03 0.27 -0.75 4.13 3.67 1nr1E1 VAL 382 HB -0.04 0.23 -0.08 -0.04 2.12 2.19 1nr1E1 VAL 382 HG13 0.00 0.02 -0.11 -0.04 0.97 0.84 1nr1E1 VAL 382 HG23 -0.03 -0.05 -0.03 -0.04 0.95 0.81 1nr1E1 THR 383 H -0.08 0.42 -0.37 -0.55 8.28 7.70 1nr1E1 THR 383 HA -0.19 0.12 0.29 -0.75 4.39 3.86 1nr1E1 THR 383 HB -0.13 0.05 0.20 -0.04 4.32 4.40 1nr1E1 THR 383 HG23 -0.39 -0.02 -0.16 -0.04 1.22 0.62 1nr1E1 VAL 384 H -0.13 0.54 -0.03 -0.55 8.24 8.07 1nr1E1 VAL 384 HA -0.18 -0.02 0.35 -0.75 4.13 3.52 1nr1E1 VAL 384 HB 0.02 0.03 0.08 -0.04 2.12 2.20 1nr1E1 VAL 384 HG13 0.13 -0.04 -0.22 -0.04 0.97 0.80 1nr1E1 VAL 384 HG23 0.07 0.10 0.03 -0.04 0.95 1.09 1nr1E1 SER 385 H -0.01 0.80 -0.19 -0.55 8.46 8.51 1nr1E1 SER 385 HA 0.10 -0.15 0.32 -0.75 4.49 4.01 1nr1E1 SER 385 HB2 0.07 0.02 -0.07 -0.04 3.95 3.93 1nr1E1 SER 385 HB3 0.03 -0.12 -0.00 -0.04 3.93 3.80 1nr1E1 TYR 386 H 0.14 0.58 -0.25 -0.55 8.29 8.21 1nr1E1 TYR 386 HA 0.42 0.08 0.38 -0.75 4.56 4.68 1nr1E1 TYR 386 HB2 -0.14 0.06 0.14 -0.04 3.06 3.08 1nr1E1 TYR 386 HB3 -0.36 0.15 0.24 -0.04 2.98 2.97 1nr1E1 TYR 386 HD2 0.11 -0.01 0.03 -0.04 7.15 7.25 1nr1E1 TYR 386 HE2 0.19 0.04 0.00 -0.04 6.85 7.04 1nr1E1 PHE 387 H -0.05 0.42 -0.04 -0.55 8.34 8.12 1nr1E1 PHE 387 HA -0.10 -0.00 0.40 -0.75 4.62 4.17 1nr1E1 PHE 387 HB2 0.01 0.29 0.20 -0.04 3.15 3.61 1nr1E1 PHE 387 HB3 -0.15 -0.15 0.04 -0.04 3.06 2.76 1nr1E1 PHE 387 HD2 -0.21 -0.08 -0.02 -0.04 7.28 6.93 1nr1E1 PHE 387 HE2 -0.03 0.00 -0.08 -0.04 7.38 7.22 1nr1E1 PHE 387 HZ 0.04 0.06 -0.14 -0.04 7.32 7.23 1nr1E1 GLU 388 H 0.26 0.44 -0.32 -0.55 8.60 8.43 1nr1E1 GLU 388 HA 0.17 -0.02 0.52 -0.75 4.29 4.20 1nr1E1 GLU 388 HB2 0.12 -0.20 0.03 -0.04 2.09 2.00 1nr1E1 GLU 388 HB3 0.17 0.17 0.15 -0.04 1.99 2.44 1nr1E1 GLU 388 HG2 0.13 0.19 -0.32 -0.04 2.34 2.30 1nr1E1 GLU 388 HG3 0.08 0.14 0.01 -0.04 2.34 2.53 1nr1E1 TRP 389 H 0.45 0.57 -0.07 -0.55 7.97 8.38 1nr1E1 TRP 389 HA 0.06 0.07 0.46 -0.75 4.62 4.46 1nr1E1 TRP 389 HB2 0.17 -0.02 0.10 -0.04 3.23 3.44 1nr1E1 TRP 389 HB3 0.36 0.20 0.25 -0.04 3.23 4.00 1nr1E1 TRP 389 HD1 -0.00 0.20 0.05 -0.04 7.22 7.42 1nr1E1 TRP 389 HE1 0.00 0.08 0.02 -0.04 10.20 10.26 1nr1E1 TRP 389 HE3 0.47 0.01 -0.07 -0.04 7.59 7.96 1nr1E1 TRP 389 HZ2 0.10 0.07 -0.04 -0.04 7.44 7.53 1nr1E1 TRP 389 HZ3 0.28 -0.04 -0.05 -0.04 7.13 7.28 1nr1E1 TRP 389 HH2 0.15 -0.03 -0.03 -0.04 7.19 7.23 1nr1E1 LEU 390 H 0.30 0.57 -0.05 -0.55 8.37 8.66 1nr1E1 LEU 390 HA -0.25 0.06 0.40 -0.75 4.35 3.80 1nr1E1 LEU 390 HB2 0.13 -0.02 0.19 -0.04 1.64 1.90 1nr1E1 LEU 390 HB3 0.02 -0.07 0.01 -0.04 1.64 1.56 1nr1E1 LEU 390 HG 0.19 0.18 -0.07 -0.04 1.64 1.90 1nr1E1 LEU 390 HD13 -0.70 -0.03 -0.12 -0.04 0.93 0.03 1nr1E1 LEU 390 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 1nr1E1 LYS 391 H 0.16 0.73 -0.07 -0.55 8.42 8.68 1nr1E1 LYS 391 HA -0.21 -0.05 0.35 -0.75 4.32 3.65 1nr1E1 LYS 391 HB2 0.25 -0.00 0.23 -0.04 1.87 2.30 1nr1E1 LYS 391 HB3 0.05 0.21 0.14 -0.04 1.79 2.15 1nr1E1 LYS 391 HG2 -0.07 0.04 -0.24 -0.04 1.46 1.15 1nr1E1 LYS 391 HG3 -0.13 0.13 0.13 -0.04 1.46 1.56 1nr1E1 LYS 391 HD2 0.15 -0.24 0.09 -0.04 1.69 1.65 1nr1E1 LYS 391 HD3 0.06 0.10 -0.06 -0.04 1.68 1.74 1nr1E1 LYS 391 HE2 -0.02 0.11 -0.14 -0.04 2.99 2.91 1nr1E1 LYS 391 HE3 0.02 -0.20 -0.02 -0.04 2.99 2.74 1nr1E1 ASN 392 H -0.10 0.50 -0.48 -0.55 8.53 7.90 1nr1E1 ASN 392 HA -0.26 -0.03 0.46 -0.75 4.76 4.18 1nr1E1 ASN 392 HB2 -0.19 0.17 0.14 -0.04 2.88 2.96 1nr1E1 ASN 392 HB3 -0.20 -0.08 -0.08 -0.04 2.79 2.39 1nr1E1 ASN 392 HD21 -0.01 0.03 0.08 -0.04 7.03 7.09 1nr1E1 ASN 392 HD22 -0.11 -0.10 0.02 -0.04 7.74 7.51 1nr1E1 LEU 393 H -0.39 0.62 -0.08 -0.55 8.37 7.97 1nr1E1 LEU 393 HA -0.36 0.04 0.58 -0.75 4.35 3.85 1nr1E1 LEU 393 HB2 -0.35 -0.01 0.14 -0.04 1.64 1.37 1nr1E1 LEU 393 HB3 -0.29 -0.08 0.06 -0.04 1.64 1.29 1nr1E1 LEU 393 HG -1.01 0.34 0.12 -0.04 1.64 1.05 1nr1E1 LEU 393 HD13 -1.00 -0.03 -0.04 -0.04 0.93 -0.18 1nr1E1 LEU 393 HD23 -0.57 -0.04 -0.10 -0.04 0.89 0.14 1nr1E1 ASN 394 H -0.26 0.55 -0.03 -0.55 8.53 8.25 1nr1E1 ASN 394 HA -0.12 -0.01 0.25 -0.75 4.76 4.12 1nr1E1 ASN 394 HB2 -0.27 0.13 0.12 -0.04 2.88 2.82 1nr1E1 ASN 394 HB3 -0.23 -0.12 0.03 -0.04 2.79 2.44 1nr1E1 ASN 394 HD21 -0.12 -0.07 -0.17 -0.04 7.03 6.63 1nr1E1 ASN 394 HD22 -0.41 -0.04 -0.18 -0.04 7.74 7.08 1nr1E1 HIS 395 H -0.34 0.34 -0.51 -0.55 8.41 7.36 1nr1E1 HIS 395 HA -0.10 0.03 0.24 -0.75 4.63 4.04 1nr1E1 HIS 395 HB2 -0.10 0.20 -0.23 -0.04 3.26 3.09 1nr1E1 HIS 395 HB3 -0.08 -0.14 0.22 -0.04 3.20 3.15 1nr1E1 HIS 395 HD2 -0.09 -0.14 0.08 -0.04 6.97 6.78 1nr1E1 HIS 395 HE1 -0.05 -0.15 -0.06 -0.04 7.75 7.44 1nr1E1 VAL 396 H -0.16 0.26 -0.30 -0.55 8.24 7.49 1nr1E1 VAL 396 HA -0.08 0.10 0.70 -0.75 4.13 4.10 1nr1E1 VAL 396 HB -0.18 -0.02 -0.16 -0.04 2.12 1.71 1nr1E1 VAL 396 HG13 -0.14 -0.01 -0.09 -0.04 0.97 0.69 1nr1E1 VAL 396 HG23 -0.07 0.05 -0.29 -0.04 0.95 0.60 1nr1E1 SER 397 H -0.08 0.15 0.13 -0.55 8.46 8.12 1nr1E1 SER 397 HA -0.07 0.11 0.69 -0.75 4.49 4.47 1nr1E1 SER 397 HB2 0.05 -0.04 0.08 -0.04 3.95 4.01 1nr1E1 SER 397 HB3 0.03 0.07 0.11 -0.04 3.93 4.10 1nr1E1 TYR 398 H 0.04 0.13 0.22 -0.55 8.29 8.13 1nr1E1 TYR 398 HA -0.15 0.09 0.41 -0.75 4.56 4.16 1nr1E1 TYR 398 HB2 -0.05 -0.11 0.22 -0.04 3.06 3.08 1nr1E1 TYR 398 HB3 -0.12 0.01 0.04 -0.04 2.98 2.86 1nr1E1 TYR 398 HD2 -0.11 -0.07 0.08 -0.04 7.15 7.01 1nr1E1 TYR 398 HE2 -0.13 0.13 0.06 -0.04 6.85 6.87 1nr1E1 GLY 399 H -0.24 0.20 0.15 -0.55 8.43 7.99 1nr1E1 GLY 399 HA2 -0.86 -0.02 0.38 -0.51 4.01 3.00 1nr1E1 GLY 399 HA3 -1.45 0.19 0.56 -0.51 4.01 2.80 1nr1E1 ARG 400 H -0.22 0.53 -0.56 -0.55 8.46 7.65 1nr1E1 ARG 400 HA -0.09 0.04 0.25 -0.75 4.34 3.79 1nr1E1 ARG 400 HB2 -0.11 0.30 0.18 -0.04 1.90 2.22 1nr1E1 ARG 400 HB3 -0.10 0.01 0.02 -0.04 1.80 1.69 1nr1E1 ARG 400 HG2 -0.02 -0.04 0.07 -0.04 1.67 1.65 1nr1E1 ARG 400 HG3 -0.04 0.01 0.07 -0.04 1.67 1.66 1nr1E1 ARG 400 HD2 -0.04 0.02 -0.07 -0.04 3.22 3.09 1nr1E1 ARG 400 HD3 -0.01 -0.03 0.12 -0.04 3.22 3.25 1nr1E1 LEU 401 H -0.18 0.03 -0.29 -0.55 8.37 7.38 1nr1E1 LEU 401 HA -0.06 0.40 1.27 -0.75 4.35 5.20 1nr1E1 LEU 401 HB2 -0.12 -0.02 0.02 -0.04 1.64 1.49 1nr1E1 LEU 401 HB3 -0.08 0.02 0.18 -0.04 1.64 1.72 1nr1E1 LEU 401 HG -0.07 0.05 -0.18 -0.04 1.64 1.40 1nr1E1 LEU 401 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.71 1nr1E1 LEU 401 HD23 -0.06 0.01 0.00 -0.04 0.89 0.80 1nr1E1 THR 402 H -0.22 0.29 -0.12 -0.55 8.28 7.68 1nr1E1 THR 402 HA 0.01 0.28 1.15 -0.75 4.39 5.07 1nr1E1 THR 402 HB -0.01 0.02 0.00 -0.04 4.32 4.29 1nr1E1 THR 402 HG23 -0.14 0.01 -0.22 -0.04 1.22 0.83 1nr1E1 PHE 403 H -0.24 0.43 0.16 -0.55 8.34 8.13 1nr1E1 PHE 403 HA 0.02 0.03 0.36 -0.75 4.62 4.28 1nr1E1 PHE 403 HB2 -0.00 0.05 0.11 -0.04 3.15 3.27 1nr1E1 PHE 403 HB3 -0.01 0.10 -0.02 -0.04 3.06 3.09 1nr1E1 PHE 403 HD2 0.00 0.04 -0.04 -0.04 7.28 7.23 1nr1E1 PHE 403 HE2 -0.00 -0.04 -0.17 -0.04 7.38 7.13 1nr1E1 PHE 403 HZ 0.00 0.03 -0.26 -0.04 7.32 7.05 1nr1E1 LYS 404 H 0.16 0.17 -0.18 -0.55 8.42 8.01 1nr1E1 LYS 404 HA 0.04 0.08 0.46 -0.75 4.32 4.14 1nr1E1 LYS 404 HB2 0.06 0.05 0.08 -0.04 1.87 2.02 1nr1E1 LYS 404 HB3 0.07 0.01 0.06 -0.04 1.79 1.90 1nr1E1 LYS 404 HG2 0.04 0.04 -0.03 -0.04 1.46 1.47 1nr1E1 LYS 404 HG3 0.03 0.00 -0.24 -0.04 1.46 1.21 1nr1E1 LYS 404 HD2 -0.01 -0.07 0.07 -0.04 1.69 1.63 1nr1E1 LYS 404 HD3 0.01 0.04 0.02 -0.04 1.68 1.71 1nr1E1 LYS 404 HE2 0.02 0.03 -0.01 -0.04 2.99 2.98 1nr1E1 LYS 404 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.93 1nr1E1 TYR 405 H 0.18 0.09 -0.24 -0.55 8.29 7.77 1nr1E1 TYR 405 HA 0.01 0.01 0.29 -0.75 4.56 4.12 1nr1E1 TYR 405 HB2 -0.01 0.04 0.14 -0.04 3.06 3.19 1nr1E1 TYR 405 HB3 0.00 0.07 0.15 -0.04 2.98 3.16 1nr1E1 TYR 405 HD2 -0.00 -0.00 -0.15 -0.04 7.15 6.96 1nr1E1 TYR 405 HE2 -0.01 -0.00 -0.04 -0.04 6.85 6.76 1nr1E1 GLU 406 H 0.21 0.92 -0.21 -0.55 8.60 8.97 1nr1E1 GLU 406 HA 0.13 -0.02 0.42 -0.75 4.29 4.08 1nr1E1 GLU 406 HB2 0.18 0.14 -0.01 -0.04 2.09 2.36 1nr1E1 GLU 406 HB3 0.15 0.07 0.08 -0.04 1.99 2.25 1nr1E1 GLU 406 HG2 0.12 -0.03 0.05 -0.04 2.34 2.44 1nr1E1 GLU 406 HG3 0.13 -0.04 -0.03 -0.04 2.34 2.36 1nr1E1 ARG 407 H 0.01 0.64 0.02 -0.55 8.46 8.59 1nr1E1 ARG 407 HA -0.21 -0.03 0.43 -0.75 4.34 3.77 1nr1E1 ARG 407 HB2 -0.10 0.11 0.22 -0.04 1.90 2.09 1nr1E1 ARG 407 HB3 -0.13 -0.03 0.28 -0.04 1.80 1.87 1nr1E1 ARG 407 HG2 -0.65 -0.07 0.01 -0.04 1.67 0.91 1nr1E1 ARG 407 HG3 -0.27 0.05 0.04 -0.04 1.67 1.45 1nr1E1 ARG 407 HD2 -0.17 0.01 -0.02 -0.04 3.22 3.00 1nr1E1 ARG 407 HD3 -0.11 -0.01 0.03 -0.04 3.22 3.09 1nr1E1 ASP 408 H -0.10 0.60 0.07 -0.55 8.40 8.42 1nr1E1 ASP 408 HA -0.02 -0.06 0.31 -0.75 4.63 4.11 1nr1E1 ASP 408 HB2 -0.14 0.17 0.10 -0.04 2.71 2.80 1nr1E1 ASP 408 HB3 -0.05 -0.04 -0.01 -0.04 2.70 2.56 1nr1E1 SER 409 H -0.09 0.34 -0.84 -0.55 8.46 7.32 1nr1E1 SER 409 HA -0.00 0.03 0.71 -0.75 4.49 4.47 1nr1E1 SER 409 HB2 -0.04 0.15 0.22 -0.04 3.95 4.24 1nr1E1 SER 409 HB3 0.00 -0.08 0.02 -0.04 3.93 3.83 1nr1E1 ASN 410 H 0.01 0.70 0.29 -0.55 8.53 8.98 1nr1E1 ASN 410 HA 0.13 -0.03 0.41 -0.75 4.76 4.52 1nr1E1 ASN 410 HB2 -0.04 0.04 0.20 -0.04 2.88 3.04 1nr1E1 ASN 410 HB3 0.34 -0.07 0.10 -0.04 2.79 3.11 1nr1E1 ASN 410 HD21 0.16 -0.06 -0.09 -0.04 7.03 7.00 1nr1E1 ASN 410 HD22 0.17 -0.04 0.01 -0.04 7.74 7.84 1nr1E1 TYR 411 H -0.00 0.54 -0.22 -0.55 8.29 8.06 1nr1E1 TYR 411 HA -0.00 0.01 0.32 -0.75 4.56 4.13 1nr1E1 TYR 411 HB2 -0.04 0.11 -0.00 -0.04 3.06 3.08 1nr1E1 TYR 411 HB3 -0.11 -0.03 -0.05 -0.04 2.98 2.76 1nr1E1 TYR 411 HD2 -0.05 -0.02 -0.07 -0.04 7.15 6.97 1nr1E1 TYR 411 HE2 -0.12 0.00 -0.02 -0.04 6.85 6.67 1nr1E1 HIS 412 H 0.24 0.43 -0.19 -0.55 8.41 8.34 1nr1E1 HIS 412 HA 0.05 -0.00 0.49 -0.75 4.63 4.42 1nr1E1 HIS 412 HB2 0.01 0.14 0.19 -0.04 3.26 3.56 1nr1E1 HIS 412 HB3 0.02 -0.05 0.02 -0.04 3.20 3.14 1nr1E1 HIS 412 HD2 0.01 -0.03 0.03 -0.04 6.97 6.93 1nr1E1 HIS 412 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.68 1nr1E1 LEU 413 H 0.15 0.59 -0.26 -0.55 8.37 8.30 1nr1E1 LEU 413 HA 0.08 0.02 0.44 -0.75 4.35 4.15 1nr1E1 LEU 413 HB2 0.11 0.26 0.27 -0.04 1.64 2.24 1nr1E1 LEU 413 HB3 0.09 -0.05 -0.03 -0.04 1.64 1.62 1nr1E1 LEU 413 HG 0.06 -0.03 -0.01 -0.04 1.64 1.62 1nr1E1 LEU 413 HD13 0.04 -0.02 -0.00 -0.04 0.93 0.91 1nr1E1 LEU 413 HD23 0.06 0.01 -0.05 -0.04 0.89 0.87 1nr1E1 LEU 414 H 0.13 0.58 0.04 -0.55 8.37 8.58 1nr1E1 LEU 414 HA 0.07 0.03 0.50 -0.75 4.35 4.20 1nr1E1 LEU 414 HB2 0.11 0.10 0.13 -0.04 1.64 1.94 1nr1E1 LEU 414 HB3 0.06 -0.09 -0.10 -0.04 1.64 1.47 1nr1E1 LEU 414 HG 0.22 0.11 -0.03 -0.04 1.64 1.90 1nr1E1 LEU 414 HD13 0.24 0.02 -0.19 -0.04 0.93 0.96 1nr1E1 LEU 414 HD23 0.10 -0.03 -0.14 -0.04 0.89 0.79 1nr1E1 MET 415 H 0.03 0.78 -0.08 -0.55 8.47 8.66 1nr1E1 MET 415 HA -0.02 -0.04 0.54 -0.75 4.52 4.24 1nr1E1 MET 415 HB2 -0.07 0.31 0.19 -0.04 2.15 2.54 1nr1E1 MET 415 HB3 -0.04 0.01 -0.01 -0.04 2.03 1.94 1nr1E1 MET 415 HG2 -0.12 0.01 0.03 -0.04 2.63 2.51 1nr1E1 MET 415 HG3 -0.12 0.00 0.02 -0.04 2.56 2.42 1nr1E1 MET 415 HE3 -0.03 0.01 0.04 -0.04 2.10 2.09 1nr1E1 SER 416 H 0.05 0.26 -0.72 -0.55 8.46 7.50 1nr1E1 SER 416 HA 0.04 0.06 0.68 -0.75 4.49 4.51 1nr1E1 SER 416 HB2 0.06 0.19 0.22 -0.04 3.95 4.38 1nr1E1 SER 416 HB3 0.04 -0.08 0.02 -0.04 3.93 3.87 1nr1E1 VAL 417 H 0.04 0.24 -0.18 -0.55 8.24 7.79 1nr1E1 VAL 417 HA 0.02 0.10 0.51 -0.75 4.13 4.01 1nr1E1 VAL 417 HB 0.03 0.06 0.19 -0.04 2.12 2.36 1nr1E1 VAL 417 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.80 1nr1E1 VAL 417 HG23 0.03 0.05 0.04 -0.04 0.95 1.03 1nr1E1 GLN 418 H 0.02 0.41 -0.14 -0.55 8.47 8.21 1nr1E1 GLN 418 HA 0.01 0.02 0.35 -0.75 4.36 3.99 1nr1E1 GLN 418 HB2 -0.00 -0.13 0.14 -0.04 2.15 2.12 1nr1E1 GLN 418 HB3 -0.00 0.02 0.17 -0.04 2.02 2.16 1nr1E1 GLN 418 HG2 0.01 0.05 -0.28 -0.04 2.40 2.14 1nr1E1 GLN 418 HG3 0.01 -0.05 -0.19 -0.04 2.39 2.11 1nr1E1 GLN 418 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.87 1nr1E1 GLN 418 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.61 1nr1E1 GLU 419 H 0.01 0.45 -0.11 -0.55 8.60 8.40 1nr1E1 GLU 419 HA 0.02 0.01 0.30 -0.75 4.29 3.86 1nr1E1 GLU 419 HB2 0.01 0.32 0.25 -0.04 2.09 2.62 1nr1E1 GLU 419 HB3 0.02 0.01 0.01 -0.04 1.99 1.99 1nr1E1 GLU 419 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 1nr1E1 GLU 419 HG3 0.01 -0.04 0.06 -0.04 2.34 2.34 1nr1E1 SER 420 H 0.02 0.33 -0.48 -0.55 8.46 7.78 1nr1E1 SER 420 HA 0.02 -0.01 0.20 -0.75 4.49 3.95 1nr1E1 SER 420 HB2 0.02 0.13 0.12 -0.04 3.95 4.18 1nr1E1 SER 420 HB3 0.02 -0.08 0.01 -0.04 3.93 3.84 1nr1E1 LEU 421 H 0.02 0.56 -0.16 -0.55 8.37 8.24 1nr1E1 LEU 421 HA 0.03 0.00 0.51 -0.75 4.35 4.13 1nr1E1 LEU 421 HB2 0.02 0.31 0.24 -0.04 1.64 2.16 1nr1E1 LEU 421 HB3 0.02 -0.08 0.02 -0.04 1.64 1.55 1nr1E1 LEU 421 HG 0.02 -0.03 0.07 -0.04 1.64 1.65 1nr1E1 LEU 421 HD13 0.02 0.01 0.03 -0.04 0.93 0.94 1nr1E1 LEU 421 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 1nr1E1 GLU 422 H 0.03 0.70 -0.13 -0.55 8.60 8.65 1nr1E1 GLU 422 HA 0.09 0.01 0.38 -0.75 4.29 4.02 1nr1E1 GLU 422 HB2 0.04 0.17 0.13 -0.04 2.09 2.38 1nr1E1 GLU 422 HB3 0.06 0.15 0.29 -0.04 1.99 2.45 1nr1E1 GLU 422 HG2 0.07 -0.21 0.03 -0.04 2.34 2.18 1nr1E1 GLU 422 HG3 0.03 0.02 -0.02 -0.04 2.34 2.33 1nr1E1 ARG 423 H 0.04 0.29 -0.91 -0.55 8.46 7.32 1nr1E1 ARG 423 HA -0.00 0.07 0.71 -0.75 4.34 4.37 1nr1E1 ARG 423 HB2 0.01 0.14 -0.05 -0.04 1.90 1.95 1nr1E1 ARG 423 HB3 0.01 0.01 0.00 -0.04 1.80 1.78 1nr1E1 ARG 423 HG2 -0.01 -0.08 0.12 -0.04 1.67 1.65 1nr1E1 ARG 423 HG3 -0.01 0.01 0.04 -0.04 1.67 1.67 1nr1E1 ARG 423 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1nr1E1 ARG 423 HD3 -0.00 -0.06 0.01 -0.04 3.22 3.12 1nr1E1 LYS 424 H 0.06 0.50 0.08 -0.55 8.42 8.50 1nr1E1 LYS 424 HA 0.04 0.09 0.81 -0.75 4.32 4.51 1nr1E1 LYS 424 HB2 0.04 0.10 0.24 -0.04 1.87 2.21 1nr1E1 LYS 424 HB3 0.06 -0.03 0.33 -0.04 1.79 2.11 1nr1E1 LYS 424 HG2 0.03 -0.04 0.09 -0.04 1.46 1.51 1nr1E1 LYS 424 HG3 0.02 0.02 0.00 -0.04 1.46 1.46 1nr1E1 LYS 424 HD2 0.02 -0.04 0.04 -0.04 1.69 1.67 1nr1E1 LYS 424 HD3 0.02 0.00 0.03 -0.04 1.68 1.70 1nr1E1 LYS 424 HE2 0.02 -0.04 0.05 -0.04 2.99 2.98 1nr1E1 LYS 424 HE3 0.03 0.05 0.11 -0.04 2.99 3.14 1nr1E1 PHE 425 H 0.05 0.19 -0.65 -0.55 8.34 7.37 1nr1E1 PHE 425 HA -0.01 -0.04 0.23 -0.75 4.62 4.06 1nr1E1 PHE 425 HB2 0.00 0.16 0.42 -0.04 3.15 3.69 1nr1E1 PHE 425 HB3 0.00 -0.03 0.07 -0.04 3.06 3.06 1nr1E1 PHE 425 HD2 0.01 -0.05 -0.22 -0.04 7.28 6.98 1nr1E1 PHE 425 HE2 0.02 -0.03 -0.07 -0.04 7.38 7.26 1nr1E1 PHE 425 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.23 1nr1E1 GLY 426 H -0.35 0.10 0.04 -0.55 8.43 7.68 1nr1E1 GLY 426 HA2 -0.13 0.09 0.34 -0.51 4.01 3.79 1nr1E1 GLY 426 HA3 -0.26 -0.01 0.37 -0.51 4.01 3.60 1nr1E1 LYS 427 H 0.02 0.42 0.37 -0.55 8.42 8.68 1nr1E1 LYS 427 HA 0.24 0.06 0.54 -0.75 4.32 4.41 1nr1E1 LYS 427 HB2 0.69 0.14 -0.15 -0.04 1.87 2.50 1nr1E1 LYS 427 HB3 0.30 0.01 0.06 -0.04 1.79 2.12 1nr1E1 LYS 427 HG2 0.14 0.02 0.07 -0.04 1.46 1.65 1nr1E1 LYS 427 HG3 0.18 -0.36 0.07 -0.04 1.46 1.32 1nr1E1 LYS 427 HD2 0.33 0.06 0.16 -0.04 1.69 2.21 1nr1E1 LYS 427 HD3 0.28 0.08 0.04 -0.04 1.68 2.04 1nr1E1 LYS 427 HE2 0.10 -0.06 -0.16 -0.04 2.99 2.83 1nr1E1 LYS 427 HE3 0.08 0.06 -0.04 -0.04 2.99 3.05 1nr1E1 HIS 428 H 0.51 0.16 0.07 -0.55 8.41 8.61 1nr1E1 HIS 428 HA 0.03 0.23 0.83 -0.75 4.63 4.96 1nr1E1 HIS 428 HB2 0.01 0.02 0.24 -0.04 3.26 3.49 1nr1E1 HIS 428 HB3 0.01 0.08 0.10 -0.04 3.20 3.34 1nr1E1 HIS 428 HD2 0.00 0.01 0.00 -0.04 6.97 6.94 1nr1E1 HIS 428 HE1 0.01 0.03 -0.05 -0.04 7.75 7.70 1nr1E1 GLY 429 H 0.10 -0.08 0.05 -0.55 8.43 7.95 1nr1E1 GLY 429 HA2 0.02 0.07 0.27 -0.51 4.01 3.86 1nr1E1 GLY 429 HA3 0.02 0.14 0.60 -0.51 4.01 4.25 1nr1E1 GLY 430 H 0.08 -0.18 0.07 -0.55 8.43 7.85 1nr1E1 GLY 430 HA2 -0.01 0.08 0.36 -0.51 4.01 3.93 1nr1E1 GLY 430 HA3 -0.00 0.00 0.32 -0.51 4.01 3.82 1nr1E1 THR 431 H 0.01 0.02 0.02 -0.55 8.28 7.77 1nr1E1 THR 431 HA -0.03 0.08 0.39 -0.75 4.39 4.08 1nr1E1 THR 431 HB 0.01 -0.02 -0.10 -0.04 4.32 4.17 1nr1E1 THR 431 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 1nr1E1 ILE 432 H -0.01 0.14 -0.06 -0.55 8.25 7.76 1nr1E1 ILE 432 HA -0.01 0.12 0.60 -0.75 4.18 4.14 1nr1E1 ILE 432 HB -0.02 -0.06 0.08 -0.04 1.89 1.85 1nr1E1 ILE 432 HG12 -0.02 0.02 -0.04 -0.04 1.49 1.41 1nr1E1 ILE 432 HG13 -0.02 0.07 -0.22 -0.04 1.21 1.00 1nr1E1 ILE 432 HG23 -0.02 0.06 -0.16 -0.04 0.93 0.78 1nr1E1 ILE 432 HD13 -0.01 -0.01 0.04 -0.04 0.88 0.86 1nr1E1 PRO 433 HA 0.01 0.16 0.59 -0.51 4.44 4.69 1nr1E1 PRO 433 HB2 0.02 0.08 0.12 -0.04 2.28 2.46 1nr1E1 PRO 433 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 1nr1E1 PRO 433 HG2 0.01 0.04 -0.23 -0.04 2.03 1.81 1nr1E1 PRO 433 HG3 0.01 0.06 -0.07 -0.04 2.03 1.98 1nr1E1 PRO 433 HD2 -0.00 0.03 0.09 -0.04 3.68 3.76 1nr1E1 PRO 433 HD3 0.00 0.07 -0.21 -0.04 3.65 3.46 1nr1E1 ILE 434 H -0.01 0.13 -0.04 -0.55 8.25 7.77 1nr1E1 ILE 434 HA -0.02 -0.07 0.13 -0.75 4.18 3.47 1nr1E1 ILE 434 HB -0.16 0.02 -0.06 -0.04 1.89 1.65 1nr1E1 ILE 434 HG12 -0.04 -0.11 -0.22 -0.04 1.49 1.08 1nr1E1 ILE 434 HG13 -0.07 0.07 -0.20 -0.04 1.21 0.98 1nr1E1 ILE 434 HG23 -0.06 -0.01 -0.05 -0.04 0.93 0.77 1nr1E1 ILE 434 HD13 -0.08 0.01 -0.06 -0.04 0.88 0.71 1nr1E1 VAL 435 H -0.02 -0.02 -0.71 -0.55 8.24 6.94 1nr1E1 VAL 435 HA -0.04 -0.02 0.39 -0.75 4.13 3.70 1nr1E1 VAL 435 HB -0.03 -0.11 0.05 -0.04 2.12 2.00 1nr1E1 VAL 435 HG13 0.01 0.03 0.13 -0.04 0.97 1.10 1nr1E1 VAL 435 HG23 -0.01 0.04 -0.05 -0.04 0.95 0.90 1nr1E1 PRO 436 HA 0.25 0.01 0.43 -0.51 4.44 4.61 1nr1E1 PRO 436 HB2 -0.04 0.04 -0.02 -0.04 2.28 2.23 1nr1E1 PRO 436 HB3 -0.07 -0.12 0.06 -0.04 2.02 1.85 1nr1E1 PRO 436 HG2 -0.03 -0.03 0.04 -0.04 2.03 1.98 1nr1E1 PRO 436 HG3 0.07 0.03 0.06 -0.04 2.03 2.15 1nr1E1 PRO 436 HD2 -0.01 -0.02 0.20 -0.04 3.68 3.81 1nr1E1 PRO 436 HD3 -0.01 0.64 0.42 -0.04 3.65 4.65 1nr1E1 THR 437 H 0.27 0.00 0.15 -0.55 8.28 8.15 1nr1E1 THR 437 HA 0.07 0.22 0.53 -0.75 4.39 4.45 1nr1E1 THR 437 HB 0.07 -0.01 0.18 -0.04 4.32 4.51 1nr1E1 THR 437 HG23 0.08 0.05 0.08 -0.04 1.22 1.39 1nr1E1 ALA 438 H 0.05 0.17 0.15 -0.55 8.40 8.22 1nr1E1 ALA 438 HA 0.02 0.17 0.38 -0.75 4.34 4.17 1nr1E1 ALA 438 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1nr1E1 GLU 439 H 0.05 0.11 -0.02 -0.55 8.60 8.20 1nr1E1 GLU 439 HA 0.05 0.07 0.31 -0.75 4.29 3.97 1nr1E1 GLU 439 HB2 0.07 -0.05 0.11 -0.04 2.09 2.17 1nr1E1 GLU 439 HB3 0.07 0.06 -0.03 -0.04 1.99 2.05 1nr1E1 GLU 439 HG2 0.03 0.08 0.04 -0.04 2.34 2.45 1nr1E1 GLU 439 HG3 0.03 0.03 0.04 -0.04 2.34 2.40 1nr1E1 PHE 440 H 0.21 0.03 -0.26 -0.55 8.34 7.77 1nr1E1 PHE 440 HA 0.01 0.03 0.32 -0.75 4.62 4.23 1nr1E1 PHE 440 HB2 0.02 -0.03 0.12 -0.04 3.15 3.22 1nr1E1 PHE 440 HB3 0.03 0.07 0.08 -0.04 3.06 3.19 1nr1E1 PHE 440 HD2 0.02 -0.06 0.09 -0.04 7.28 7.29 1nr1E1 PHE 440 HE2 0.02 0.02 -0.02 -0.04 7.38 7.36 1nr1E1 PHE 440 HZ -0.00 0.01 0.00 -0.04 7.32 7.29 1nr1E1 GLN 441 H 0.07 0.48 -0.47 -0.55 8.47 8.00 1nr1E1 GLN 441 HA -0.19 -0.02 0.33 -0.75 4.36 3.73 1nr1E1 GLN 441 HB2 -0.03 0.11 0.05 -0.04 2.15 2.23 1nr1E1 GLN 441 HB3 -0.01 0.09 0.09 -0.04 2.02 2.16 1nr1E1 GLN 441 HG2 -0.02 -0.01 -0.03 -0.04 2.40 2.29 1nr1E1 GLN 441 HG3 -0.04 -0.05 -0.07 -0.04 2.39 2.18 1nr1E1 GLN 441 HE21 -0.03 0.01 0.00 -0.04 6.97 6.91 1nr1E1 GLN 441 HE22 -0.08 -0.07 0.09 -0.04 7.69 7.59 1nr1E1 ASP 442 H 0.02 0.53 -0.10 -0.55 8.40 8.30 1nr1E1 ASP 442 HA -0.02 0.03 0.42 -0.75 4.63 4.31 1nr1E1 ASP 442 HB2 0.02 0.02 0.21 -0.04 2.71 2.91 1nr1E1 ASP 442 HB3 -0.00 -0.05 -0.02 -0.04 2.70 2.60 1nr1E1 ARG 443 H 0.04 0.41 0.01 -0.55 8.46 8.37 1nr1E1 ARG 443 HA -0.01 -0.05 0.26 -0.75 4.34 3.79 1nr1E1 ARG 443 HB2 0.09 -0.04 0.07 -0.04 1.90 1.97 1nr1E1 ARG 443 HB3 0.18 0.26 0.16 -0.04 1.80 2.37 1nr1E1 ARG 443 HG2 0.08 0.04 -0.24 -0.04 1.67 1.51 1nr1E1 ARG 443 HG3 0.02 -0.08 -0.05 -0.04 1.67 1.52 1nr1E1 ARG 443 HD2 0.07 -0.02 -0.04 -0.04 3.22 3.19 1nr1E1 ARG 443 HD3 0.15 -0.00 -0.03 -0.04 3.22 3.30 1nr1E1 ILE 444 H -0.07 0.60 -0.25 -0.55 8.25 7.97 1nr1E1 ILE 444 HA -0.15 -0.06 0.28 -0.75 4.18 3.49 1nr1E1 ILE 444 HB -0.20 0.16 0.11 -0.04 1.89 1.92 1nr1E1 ILE 444 HG12 -0.44 -0.09 0.02 -0.04 1.49 0.94 1nr1E1 ILE 444 HG13 -0.57 0.32 -0.11 -0.04 1.21 0.80 1nr1E1 ILE 444 HG23 -0.23 -0.02 -0.15 -0.04 0.93 0.49 1nr1E1 ILE 444 HD13 -0.86 -0.03 -0.04 -0.04 0.88 -0.09 1nr1E1 SER 445 H -0.09 0.52 -0.09 -0.55 8.46 8.25 1nr1E1 SER 445 HA -0.09 -0.00 0.58 -0.75 4.49 4.22 1nr1E1 SER 445 HB2 -0.05 0.00 0.18 -0.04 3.95 4.04 1nr1E1 SER 445 HB3 -0.05 -0.09 0.08 -0.04 3.93 3.83 1nr1E1 GLY 446 H -0.08 0.74 -0.02 -0.55 8.43 8.53 1nr1E1 GLY 446 HA2 -0.09 0.02 0.34 -0.51 4.01 3.77 1nr1E1 GLY 446 HA3 -0.07 -0.10 0.23 -0.51 4.01 3.56 1nr1E1 ALA 447 H -0.27 0.34 -0.51 -0.55 8.40 7.41 1nr1E1 ALA 447 HA -0.46 -0.12 0.36 -0.75 4.34 3.37 1nr1E1 ALA 447 HB3 -1.30 0.00 0.07 -0.04 1.41 0.14 1nr1E1 SER 448 H -0.17 0.15 0.31 -0.55 8.46 8.21 1nr1E1 SER 448 HA 0.19 0.18 0.66 -0.75 4.49 4.77 1nr1E1 SER 448 HB2 -0.10 -0.11 0.14 -0.04 3.95 3.84 1nr1E1 SER 448 HB3 -0.09 0.29 -0.18 -0.04 3.93 3.91 1nr1E1 GLU 449 H 0.09 0.22 0.18 -0.55 8.60 8.54 1nr1E1 GLU 449 HA 0.17 0.14 0.40 -0.75 4.29 4.25 1nr1E1 GLU 449 HB2 0.18 0.10 0.26 -0.04 2.09 2.59 1nr1E1 GLU 449 HB3 0.17 -0.11 0.24 -0.04 1.99 2.25 1nr1E1 GLU 449 HG2 0.16 0.05 0.05 -0.04 2.34 2.56 1nr1E1 GLU 449 HG3 0.25 -0.02 0.22 -0.04 2.34 2.75 1nr1E1 LYS 450 H -0.02 0.10 -0.11 -0.55 8.42 7.83 1nr1E1 LYS 450 HA -0.14 0.14 0.15 -0.75 4.32 3.72 1nr1E1 LYS 450 HB2 -0.52 0.01 0.02 -0.04 1.87 1.33 1nr1E1 LYS 450 HB3 -0.08 -0.14 -0.18 -0.04 1.79 1.34 1nr1E1 LYS 450 HG2 -0.08 -0.02 -0.08 -0.04 1.46 1.23 1nr1E1 LYS 450 HG3 -0.08 0.11 -0.26 -0.04 1.46 1.19 1nr1E1 LYS 450 HD2 0.03 0.02 -0.07 -0.04 1.69 1.63 1nr1E1 LYS 450 HD3 0.00 -0.12 -0.04 -0.04 1.68 1.48 1nr1E1 LYS 450 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 1nr1E1 LYS 450 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 1nr1E1 ASP 451 H 0.01 0.43 -0.65 -0.55 8.40 7.64 1nr1E1 ASP 451 HA 0.04 0.06 0.55 -0.75 4.63 4.52 1nr1E1 ASP 451 HB2 0.09 0.25 0.24 -0.04 2.71 3.25 1nr1E1 ASP 451 HB3 0.06 0.01 -0.00 -0.04 2.70 2.72 1nr1E1 ILE 452 H 0.09 0.35 0.15 -0.55 8.25 8.30 1nr1E1 ILE 452 HA -0.01 0.08 0.42 -0.75 4.18 3.91 1nr1E1 ILE 452 HB -0.07 0.01 0.12 -0.04 1.89 1.91 1nr1E1 ILE 452 HG12 0.23 0.09 -0.02 -0.04 1.49 1.75 1nr1E1 ILE 452 HG13 0.01 -0.09 -0.09 -0.04 1.21 0.99 1nr1E1 ILE 452 HG23 -0.17 -0.00 -0.04 -0.04 0.93 0.68 1nr1E1 ILE 452 HD13 0.24 -0.01 -0.06 -0.04 0.88 1.02 1nr1E1 VAL 453 H -0.09 0.41 -0.15 -0.55 8.24 7.86 1nr1E1 VAL 453 HA -0.25 0.06 0.36 -0.75 4.13 3.55 1nr1E1 VAL 453 HB -0.07 -0.01 0.06 -0.04 2.12 2.05 1nr1E1 VAL 453 HG13 0.20 -0.01 -0.22 -0.04 0.97 0.90 1nr1E1 VAL 453 HG23 -0.08 0.01 -0.02 -0.04 0.95 0.81 1nr1E1 HIS 454 H 0.00 0.62 -0.16 -0.55 8.41 8.34 1nr1E1 HIS 454 HA 0.06 -0.04 0.40 -0.75 4.63 4.29 1nr1E1 HIS 454 HB2 0.05 0.20 0.24 -0.04 3.26 3.70 1nr1E1 HIS 454 HB3 0.05 -0.03 0.01 -0.04 3.20 3.19 1nr1E1 HIS 454 HD2 0.06 -0.02 -0.05 -0.04 6.97 6.91 1nr1E1 HIS 454 HE1 0.14 -0.06 -0.03 -0.04 7.75 7.76 1nr1E1 SER 455 H 0.07 0.48 -0.35 -0.55 8.46 8.11 1nr1E1 SER 455 HA 0.03 0.02 0.38 -0.75 4.49 4.17 1nr1E1 SER 455 HB2 0.02 -0.05 0.07 -0.04 3.95 3.95 1nr1E1 SER 455 HB3 0.02 0.22 0.19 -0.04 3.93 4.32 1nr1E1 GLY 456 H -0.05 0.48 -0.14 -0.55 8.43 8.16 1nr1E1 GLY 456 HA2 -0.02 0.04 0.42 -0.51 4.01 3.94 1nr1E1 GLY 456 HA3 -0.15 0.05 0.32 -0.51 4.01 3.72 1nr1E1 LEU 457 H 0.21 0.61 -0.08 -0.55 8.37 8.57 1nr1E1 LEU 457 HA 0.15 0.01 0.41 -0.75 4.35 4.17 1nr1E1 LEU 457 HB2 0.20 0.09 0.12 -0.04 1.64 2.02 1nr1E1 LEU 457 HB3 0.05 0.13 0.08 -0.04 1.64 1.87 1nr1E1 LEU 457 HG 0.06 -0.02 0.02 -0.04 1.64 1.66 1nr1E1 LEU 457 HD13 0.06 -0.00 -0.06 -0.04 0.93 0.88 1nr1E1 LEU 457 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1nr1E1 ALA 458 H -0.05 0.60 -0.21 -0.55 8.40 8.19 1nr1E1 ALA 458 HA -0.48 -0.00 0.41 -0.75 4.34 3.52 1nr1E1 ALA 458 HB3 -0.37 0.01 0.07 -0.04 1.41 1.08 1nr1E1 TYR 459 H 0.13 0.35 -0.42 -0.55 8.29 7.80 1nr1E1 TYR 459 HA -0.03 0.04 0.53 -0.75 4.56 4.34 1nr1E1 TYR 459 HB2 -0.02 0.07 0.12 -0.04 3.06 3.20 1nr1E1 TYR 459 HB3 0.02 0.12 0.20 -0.04 2.98 3.28 1nr1E1 TYR 459 HD2 0.01 0.02 -0.03 -0.04 7.15 7.12 1nr1E1 TYR 459 HE2 0.01 0.01 -0.01 -0.04 6.85 6.81 1nr1E1 THR 460 H 0.18 0.54 0.03 -0.55 8.28 8.48 1nr1E1 THR 460 HA 0.01 0.04 0.45 -0.75 4.39 4.13 1nr1E1 THR 460 HB 0.13 0.05 0.22 -0.04 4.32 4.68 1nr1E1 THR 460 HG23 0.05 0.00 -0.15 -0.04 1.22 1.08 1nr1E1 MET 461 H 0.02 0.60 0.04 -0.55 8.47 8.59 1nr1E1 MET 461 HA 0.15 -0.00 0.23 -0.75 4.52 4.14 1nr1E1 MET 461 HB2 -0.04 0.05 0.02 -0.04 2.15 2.14 1nr1E1 MET 461 HB3 0.04 -0.03 -0.14 -0.04 2.03 1.86 1nr1E1 MET 461 HG2 -0.01 0.09 0.07 -0.04 2.63 2.73 1nr1E1 MET 461 HG3 -0.01 -0.08 -0.01 -0.04 2.56 2.43 1nr1E1 MET 461 HE3 -0.55 0.00 -0.06 -0.04 2.10 1.45 1nr1E1 GLU 462 H -0.04 0.15 -0.94 -0.55 8.60 7.23 1nr1E1 GLU 462 HA -0.02 -0.01 0.35 -0.75 4.29 3.86 1nr1E1 GLU 462 HB2 -0.06 0.14 0.14 -0.04 2.09 2.27 1nr1E1 GLU 462 HB3 -0.13 0.11 0.22 -0.04 1.99 2.15 1nr1E1 GLU 462 HG2 -0.11 -0.02 -0.24 -0.04 2.34 1.93 1nr1E1 GLU 462 HG3 -0.07 -0.04 0.01 -0.04 2.34 2.19 1nr1E1 ALA 463 H -0.21 0.67 0.15 -0.55 8.40 8.47 1nr1E1 ALA 463 HA -0.16 -0.05 0.38 -0.75 4.34 3.76 1nr1E1 ALA 463 HB3 -0.20 -0.01 0.19 -0.04 1.41 1.35 1nr1E1 SER 464 H -0.05 0.33 -0.07 -0.55 8.46 8.13 1nr1E1 SER 464 HA -0.07 -0.05 0.31 -0.75 4.49 3.93 1nr1E1 SER 464 HB2 0.14 0.09 -0.09 -0.04 3.95 4.05 1nr1E1 SER 464 HB3 -0.02 -0.06 -0.09 -0.04 3.93 3.73 1nr1E1 ALA 465 H -0.04 0.58 -0.28 -0.55 8.40 8.11 1nr1E1 ALA 465 HA -0.43 -0.10 0.42 -0.75 4.34 3.47 1nr1E1 ALA 465 HB3 -0.09 0.01 0.13 -0.04 1.41 1.43 1nr1E1 ARG 466 H -0.15 0.70 0.14 -0.55 8.46 8.60 1nr1E1 ARG 466 HA -0.16 -0.05 0.43 -0.75 4.34 3.80 1nr1E1 ARG 466 HB2 -0.10 0.19 0.24 -0.04 1.90 2.18 1nr1E1 ARG 466 HB3 -0.09 -0.10 0.02 -0.04 1.80 1.60 1nr1E1 ARG 466 HG2 -0.14 0.04 0.08 -0.04 1.67 1.61 1nr1E1 ARG 466 HG3 -0.10 -0.04 0.01 -0.04 1.67 1.50 1nr1E1 ARG 466 HD2 -0.08 -0.03 0.01 -0.04 3.22 3.09 1nr1E1 ARG 466 HD3 -0.11 -0.05 0.04 -0.04 3.22 3.07 1nr1E1 GLN 467 H -0.10 0.49 -0.16 -0.55 8.47 8.15 1nr1E1 GLN 467 HA -0.05 -0.03 0.31 -0.75 4.36 3.83 1nr1E1 GLN 467 HB2 -0.08 0.14 0.10 -0.04 2.15 2.27 1nr1E1 GLN 467 HB3 -0.04 -0.00 -0.04 -0.04 2.02 1.90 1nr1E1 GLN 467 HG2 -0.04 -0.03 -0.02 -0.04 2.40 2.27 1nr1E1 GLN 467 HG3 -0.07 -0.01 -0.17 -0.04 2.39 2.10 1nr1E1 GLN 467 HE21 -0.03 0.05 -0.02 -0.04 6.97 6.92 1nr1E1 GLN 467 HE22 -0.07 -0.10 -0.11 -0.04 7.69 7.38 1nr1E1 ILE 468 H -0.14 0.76 -0.20 -0.55 8.25 8.12 1nr1E1 ILE 468 HA -0.06 -0.01 0.34 -0.75 4.18 3.70 1nr1E1 ILE 468 HB -0.19 0.27 0.21 -0.04 1.89 2.13 1nr1E1 ILE 468 HG12 -0.14 -0.12 -0.04 -0.04 1.49 1.15 1nr1E1 ILE 468 HG13 -0.19 0.10 0.02 -0.04 1.21 1.10 1nr1E1 ILE 468 HG23 -0.02 -0.05 -0.21 -0.04 0.93 0.61 1nr1E1 ILE 468 HD13 -0.52 -0.02 -0.07 -0.04 0.88 0.23 1nr1E1 MET 469 H -0.10 0.68 -0.02 -0.55 8.47 8.48 1nr1E1 MET 469 HA 0.10 -0.05 0.37 -0.75 4.52 4.18 1nr1E1 MET 469 HB2 -0.09 0.19 0.32 -0.04 2.15 2.53 1nr1E1 MET 469 HB3 0.05 -0.08 -0.02 -0.04 2.03 1.94 1nr1E1 MET 469 HG2 -0.02 -0.08 0.03 -0.04 2.63 2.52 1nr1E1 MET 469 HG3 -0.41 0.11 0.06 -0.04 2.56 2.28 1nr1E1 MET 469 HE3 -0.96 -0.01 -0.04 -0.04 2.10 1.04 1nr1E1 ARG 470 H -0.03 0.87 0.01 -0.55 8.46 8.76 1nr1E1 ARG 470 HA -0.01 -0.03 0.37 -0.75 4.34 3.91 1nr1E1 ARG 470 HB2 -0.03 0.02 0.05 -0.04 1.90 1.90 1nr1E1 ARG 470 HB3 -0.02 0.15 0.06 -0.04 1.80 1.95 1nr1E1 ARG 470 HG2 -0.03 -0.03 0.00 -0.04 1.67 1.57 1nr1E1 ARG 470 HG3 -0.03 -0.04 0.05 -0.04 1.67 1.61 1nr1E1 ARG 470 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.15 1nr1E1 ARG 470 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 1nr1E1 THR 471 H 0.02 0.46 -0.44 -0.55 8.28 7.78 1nr1E1 THR 471 HA 0.06 0.01 0.55 -0.75 4.39 4.25 1nr1E1 THR 471 HB 0.04 0.16 0.20 -0.04 4.32 4.68 1nr1E1 THR 471 HG23 0.18 -0.01 -0.14 -0.04 1.22 1.21 1nr1E1 ALA 472 H 0.07 0.69 0.09 -0.55 8.40 8.70 1nr1E1 ALA 472 HA 0.10 -0.07 0.36 -0.75 4.34 3.97 1nr1E1 ALA 472 HB3 0.11 0.00 0.00 -0.04 1.41 1.49 1nr1E1 MET 473 H 0.05 0.34 -0.59 -0.55 8.47 7.71 1nr1E1 MET 473 HA 0.01 0.11 0.64 -0.75 4.52 4.53 1nr1E1 MET 473 HB2 -0.01 0.14 0.17 -0.04 2.15 2.41 1nr1E1 MET 473 HB3 -0.02 -0.04 0.01 -0.04 2.03 1.94 1nr1E1 MET 473 HG2 -0.02 -0.00 -0.00 -0.04 2.63 2.56 1nr1E1 MET 473 HG3 0.03 0.08 -0.06 -0.04 2.56 2.57 1nr1E1 MET 473 HE3 -0.05 -0.01 -0.01 -0.04 2.10 1.99 1nr1E1 LYS 474 H -0.03 0.61 0.16 -0.55 8.42 8.61 1nr1E1 LYS 474 HA -0.14 -0.03 0.37 -0.75 4.32 3.76 1nr1E1 LYS 474 HB2 -0.14 0.06 0.19 -0.04 1.87 1.94 1nr1E1 LYS 474 HB3 -0.19 0.05 0.24 -0.04 1.79 1.85 1nr1E1 LYS 474 HG2 -0.91 0.00 -0.20 -0.04 1.46 0.31 1nr1E1 LYS 474 HG3 -0.31 -0.05 0.05 -0.04 1.46 1.11 1nr1E1 LYS 474 HD2 -0.16 -0.01 -0.02 -0.04 1.69 1.47 1nr1E1 LYS 474 HD3 -0.31 0.00 -0.03 -0.04 1.68 1.31 1nr1E1 LYS 474 HE2 -0.44 -0.01 -0.06 -0.04 2.99 2.43 1nr1E1 LYS 474 HE3 -0.21 -0.03 -0.03 -0.04 2.99 2.68 1nr1E1 TYR 475 H 0.09 0.57 -0.29 -0.55 8.29 8.11 1nr1E1 TYR 475 HA -0.02 0.14 0.73 -0.75 4.56 4.66 1nr1E1 TYR 475 HB2 -0.02 0.04 -0.00 -0.04 3.06 3.04 1nr1E1 TYR 475 HB3 -0.02 -0.07 0.10 -0.04 2.98 2.95 1nr1E1 TYR 475 HD2 -0.03 0.07 -0.02 -0.04 7.15 7.13 1nr1E1 TYR 475 HE2 -0.04 0.02 -0.07 -0.04 6.85 6.71 1nr1E1 ASN 476 H 0.03 0.64 -0.53 -0.55 8.53 8.12 1nr1E1 ASN 476 HA 0.03 0.13 0.44 -0.75 4.76 4.60 1nr1E1 ASN 476 HB2 0.01 0.02 -0.03 -0.04 2.88 2.84 1nr1E1 ASN 476 HB3 0.03 0.01 0.02 -0.04 2.79 2.80 1nr1E1 ASN 476 HD21 0.01 -0.06 0.05 -0.04 7.03 6.98 1nr1E1 ASN 476 HD22 0.02 -0.02 0.11 -0.04 7.74 7.81 1nr1E1 LEU 477 H 0.08 0.50 0.05 -0.55 8.37 8.45 1nr1E1 LEU 477 HA 0.04 0.07 0.64 -0.75 4.35 4.35 1nr1E1 LEU 477 HB2 0.07 0.01 0.02 -0.04 1.64 1.70 1nr1E1 LEU 477 HB3 0.04 -0.22 0.10 -0.04 1.64 1.52 1nr1E1 LEU 477 HG 0.07 0.18 -0.27 -0.04 1.64 1.58 1nr1E1 LEU 477 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.78 1nr1E1 LEU 477 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1nr1E1 GLY 478 H 0.05 -0.04 0.10 -0.55 8.43 7.99 1nr1E1 GLY 478 HA2 0.06 0.35 0.90 -0.51 4.01 4.81 1nr1E1 GLY 478 HA3 0.06 0.01 0.39 -0.51 4.01 3.95 1nr1E1 LEU 479 H 0.07 0.23 0.07 -0.55 8.37 8.19 1nr1E1 LEU 479 HA 0.14 0.21 0.68 -0.75 4.35 4.61 1nr1E1 LEU 479 HB2 0.06 0.06 0.03 -0.04 1.64 1.75 1nr1E1 LEU 479 HB3 0.04 -0.07 0.15 -0.04 1.64 1.72 1nr1E1 LEU 479 HG 0.14 -0.02 -0.04 -0.04 1.64 1.68 1nr1E1 LEU 479 HD13 0.14 0.04 -0.24 -0.04 0.93 0.83 1nr1E1 LEU 479 HD23 0.07 0.03 -0.26 -0.04 0.89 0.69 1nr1E1 ASP 480 H 0.05 0.10 -0.44 -0.55 8.40 7.56 1nr1E1 ASP 480 HA 0.01 0.17 0.78 -0.75 4.63 4.84 1nr1E1 ASP 480 HB2 0.03 0.06 0.12 -0.04 2.71 2.88 1nr1E1 ASP 480 HB3 0.02 0.03 0.19 -0.04 2.70 2.91 1nr1E1 LEU 481 H -0.06 0.43 -0.36 -0.55 8.37 7.84 1nr1E1 LEU 481 HA -0.03 0.13 0.29 -0.75 4.35 3.99 1nr1E1 LEU 481 HB2 -0.19 0.20 0.18 -0.04 1.64 1.78 1nr1E1 LEU 481 HB3 -0.18 -0.04 0.01 -0.04 1.64 1.39 1nr1E1 LEU 481 HG -0.44 0.02 -0.03 -0.04 1.64 1.15 1nr1E1 LEU 481 HD13 0.03 -0.00 -0.14 -0.04 0.93 0.78 1nr1E1 LEU 481 HD23 -0.37 0.01 -0.10 -0.04 0.89 0.39 1nr1E1 ARG 482 H -0.07 0.18 -0.09 -0.55 8.46 7.92 1nr1E1 ARG 482 HA -0.11 -0.01 0.37 -0.75 4.34 3.83 1nr1E1 ARG 482 HB2 -0.09 0.04 0.13 -0.04 1.90 1.94 1nr1E1 ARG 482 HB3 -0.09 -0.03 0.09 -0.04 1.80 1.73 1nr1E1 ARG 482 HG2 -0.19 0.05 -0.20 -0.04 1.67 1.30 1nr1E1 ARG 482 HG3 -0.16 -0.11 0.04 -0.04 1.67 1.40 1nr1E1 ARG 482 HD2 -0.43 0.05 -0.03 -0.04 3.22 2.78 1nr1E1 ARG 482 HD3 -1.08 -0.03 -0.02 -0.04 3.22 2.05 1nr1E1 THR 483 H -0.03 0.13 -0.17 -0.55 8.28 7.65 1nr1E1 THR 483 HA 0.04 0.01 0.36 -0.75 4.39 4.05 1nr1E1 THR 483 HB -0.02 -0.05 0.06 -0.04 4.32 4.28 1nr1E1 THR 483 HG23 -0.01 0.02 0.00 -0.04 1.22 1.20 1nr1E1 ALA 484 H -0.02 0.32 -0.26 -0.55 8.40 7.89 1nr1E1 ALA 484 HA -0.03 0.06 0.31 -0.75 4.34 3.93 1nr1E1 ALA 484 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 1nr1E1 ALA 485 H -0.07 0.64 -0.13 -0.55 8.40 8.29 1nr1E1 ALA 485 HA -0.11 0.06 0.38 -0.75 4.34 3.91 1nr1E1 ALA 485 HB3 -0.19 0.04 0.10 -0.04 1.41 1.32 1nr1E1 TYR 486 H -0.13 0.43 0.06 -0.55 8.29 8.10 1nr1E1 TYR 486 HA -0.11 -0.02 0.36 -0.75 4.56 4.04 1nr1E1 TYR 486 HB2 -0.16 0.07 0.13 -0.04 3.06 3.06 1nr1E1 TYR 486 HB3 -0.20 0.04 -0.05 -0.04 2.98 2.72 1nr1E1 TYR 486 HD2 -0.23 0.07 -0.11 -0.04 7.15 6.84 1nr1E1 TYR 486 HE2 -0.24 -0.04 -0.03 -0.04 6.85 6.50 1nr1E1 VAL 487 H -0.05 0.68 -0.31 -0.55 8.24 8.01 1nr1E1 VAL 487 HA -0.19 -0.05 0.36 -0.75 4.13 3.50 1nr1E1 VAL 487 HB -0.16 0.19 0.17 -0.04 2.12 2.28 1nr1E1 VAL 487 HG13 -0.52 -0.01 -0.22 -0.04 0.97 0.18 1nr1E1 VAL 487 HG23 -0.30 0.02 0.04 -0.04 0.95 0.66 1nr1E1 ASN 488 H -0.06 0.65 -0.04 -0.55 8.53 8.53 1nr1E1 ASN 488 HA 0.02 -0.02 0.37 -0.75 4.76 4.38 1nr1E1 ASN 488 HB2 -0.02 0.02 0.11 -0.04 2.88 2.95 1nr1E1 ASN 488 HB3 -0.04 0.10 0.19 -0.04 2.79 2.99 1nr1E1 ASN 488 HD21 -0.02 0.04 -0.07 -0.04 7.03 6.94 1nr1E1 ASN 488 HD22 -0.04 -0.04 -0.07 -0.04 7.74 7.54 1nr1E1 ALA 489 H -0.03 0.46 -0.15 -0.55 8.40 8.14 1nr1E1 ALA 489 HA 0.08 0.04 0.51 -0.75 4.34 4.21 1nr1E1 ALA 489 HB3 0.10 0.01 0.19 -0.04 1.41 1.67 1nr1E1 ILE 490 H -0.04 0.87 0.08 -0.55 8.25 8.60 1nr1E1 ILE 490 HA 0.12 -0.05 0.31 -0.75 4.18 3.81 1nr1E1 ILE 490 HB -0.15 0.11 0.12 -0.04 1.89 1.93 1nr1E1 ILE 490 HG12 -0.21 0.55 0.14 -0.04 1.49 1.93 1nr1E1 ILE 490 HG13 -0.45 -0.09 -0.05 -0.04 1.21 0.57 1nr1E1 ILE 490 HG23 -0.14 -0.03 -0.02 -0.04 0.93 0.70 1nr1E1 ILE 490 HD13 -0.34 -0.04 0.00 -0.04 0.88 0.46 1nr1E1 GLU 491 H 0.01 0.67 -0.23 -0.55 8.60 8.51 1nr1E1 GLU 491 HA 0.06 -0.01 0.38 -0.75 4.29 3.96 1nr1E1 GLU 491 HB2 0.07 0.14 -0.01 -0.04 2.09 2.24 1nr1E1 GLU 491 HB3 0.09 -0.05 -0.01 -0.04 1.99 1.97 1nr1E1 GLU 491 HG2 0.03 -0.08 0.00 -0.04 2.34 2.25 1nr1E1 GLU 491 HG3 0.02 0.18 -0.09 -0.04 2.34 2.41 1nr1E1 LYS 492 H 0.10 0.39 -0.40 -0.55 8.42 7.95 1nr1E1 LYS 492 HA 0.11 0.04 0.58 -0.75 4.32 4.30 1nr1E1 LYS 492 HB2 0.11 0.14 0.31 -0.04 1.87 2.39 1nr1E1 LYS 492 HB3 0.11 -0.06 0.04 -0.04 1.79 1.83 1nr1E1 LYS 492 HG2 0.06 -0.08 0.01 -0.04 1.46 1.41 1nr1E1 LYS 492 HG3 0.06 0.33 0.12 -0.04 1.46 1.93 1nr1E1 LYS 492 HD2 0.05 -0.11 -0.24 -0.04 1.69 1.35 1nr1E1 LYS 492 HD3 0.05 -0.01 -0.03 -0.04 1.68 1.64 1nr1E1 LYS 492 HE2 0.02 -0.07 -0.03 -0.04 2.99 2.87 1nr1E1 LYS 492 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.87 1nr1E1 VAL 493 H 0.16 0.53 0.09 -0.55 8.24 8.47 1nr1E1 VAL 493 HA 0.01 0.01 0.24 -0.75 4.13 3.63 1nr1E1 VAL 493 HB 0.21 0.04 0.06 -0.04 2.12 2.38 1nr1E1 VAL 493 HG13 0.00 -0.01 -0.21 -0.04 0.97 0.72 1nr1E1 VAL 493 HG23 -0.02 -0.00 -0.02 -0.04 0.95 0.87 1nr1E1 PHE 494 H 0.28 0.50 -0.43 -0.55 8.34 8.13 1nr1E1 PHE 494 HA 0.16 -0.06 0.30 -0.75 4.62 4.27 1nr1E1 PHE 494 HB2 0.06 0.00 0.08 -0.04 3.15 3.25 1nr1E1 PHE 494 HB3 0.06 0.14 0.08 -0.04 3.06 3.31 1nr1E1 PHE 494 HD2 0.05 -0.00 -0.12 -0.04 7.28 7.17 1nr1E1 PHE 494 HE2 0.04 0.01 -0.03 -0.04 7.38 7.35 1nr1E1 PHE 494 HZ 0.04 0.02 -0.05 -0.04 7.32 7.29 1nr1E1 LYS 495 H 0.27 0.51 -0.17 -0.55 8.42 8.48 1nr1E1 LYS 495 HA 0.08 -0.03 0.41 -0.75 4.32 4.03 1nr1E1 LYS 495 HB2 0.19 0.11 0.22 -0.04 1.87 2.35 1nr1E1 LYS 495 HB3 0.11 0.08 0.22 -0.04 1.79 2.17 1nr1E1 LYS 495 HG2 0.06 -0.02 -0.11 -0.04 1.46 1.34 1nr1E1 LYS 495 HG3 0.08 -0.05 0.02 -0.04 1.46 1.48 1nr1E1 LYS 495 HD2 0.11 0.01 0.03 -0.04 1.69 1.80 1nr1E1 LYS 495 HD3 0.08 0.00 0.02 -0.04 1.68 1.74 1nr1E1 LYS 495 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.96 1nr1E1 LYS 495 HE3 0.06 -0.00 -0.01 -0.04 2.99 3.00 1nr1E1 VAL 496 H 0.07 0.39 -0.16 -0.55 8.24 7.99 1nr1E1 VAL 496 HA 0.00 -0.01 0.20 -0.75 4.13 3.57 1nr1E1 VAL 496 HB 0.13 0.07 0.02 -0.04 2.12 2.30 1nr1E1 VAL 496 HG13 -0.04 0.02 -0.10 -0.04 0.97 0.80 1nr1E1 VAL 496 HG23 0.07 -0.00 -0.05 -0.04 0.95 0.93 1nr1E1 TYR 497 H 0.02 0.40 -0.32 -0.55 8.29 7.83 1nr1E1 TYR 497 HA -0.05 0.02 0.57 -0.75 4.56 4.35 1nr1E1 TYR 497 HB2 -0.21 0.08 0.20 -0.04 3.06 3.09 1nr1E1 TYR 497 HB3 -0.16 -0.01 0.00 -0.04 2.98 2.77 1nr1E1 TYR 497 HD2 -0.05 0.07 -0.04 -0.04 7.15 7.08 1nr1E1 TYR 497 HE2 -0.05 -0.02 -0.03 -0.04 6.85 6.70 1nr1E1 ASN 498 H -0.37 0.89 0.18 -0.55 8.53 8.69 1nr1E1 ASN 498 HA -0.22 -0.05 0.37 -0.75 4.76 4.10 1nr1E1 ASN 498 HB2 -1.53 0.02 0.10 -0.04 2.88 1.43 1nr1E1 ASN 498 HB3 -0.26 0.07 0.15 -0.04 2.79 2.71 1nr1E1 ASN 498 HD21 0.26 -0.04 -0.02 -0.04 7.03 7.18 1nr1E1 ASN 498 HD22 0.45 0.01 -0.04 -0.04 7.74 8.12 1nr1E1 GLU 499 H -0.06 0.62 -0.27 -0.55 8.60 8.35 1nr1E1 GLU 499 HA 0.00 0.04 0.49 -0.75 4.29 4.07 1nr1E1 GLU 499 HB2 -0.00 0.12 0.03 -0.04 2.09 2.19 1nr1E1 GLU 499 HB3 0.00 -0.00 0.03 -0.04 1.99 1.98 1nr1E1 GLU 499 HG2 0.02 -0.06 0.06 -0.04 2.34 2.32 1nr1E1 GLU 499 HG3 0.02 -0.01 0.10 -0.04 2.34 2.41 1nr1E1 ALA 500 H -0.00 0.41 -0.71 -0.55 8.40 7.55 1nr1E1 ALA 500 HA 0.02 0.09 0.73 -0.75 4.34 4.43 1nr1E1 ALA 500 HB3 0.01 -0.01 0.04 -0.04 1.41 1.40 1nr1E1 GLY 501 H 0.07 0.38 0.13 -0.55 8.43 8.46 1nr1E1 GLY 501 HA2 0.07 0.05 0.34 -0.51 4.01 3.96 1nr1E1 GLY 501 HA3 0.11 0.47 0.65 -0.51 4.01 4.72 1nr1E1 VAL 502 H 0.08 -0.08 -0.66 -0.55 8.24 7.04 1nr1E1 VAL 502 HA 0.10 0.22 0.54 -0.75 4.13 4.23 1nr1E1 VAL 502 HB -0.03 0.05 0.00 -0.04 2.12 2.11 1nr1E1 VAL 502 HG13 0.04 0.07 -0.11 -0.04 0.97 0.93 1nr1E1 VAL 502 HG23 0.13 -0.18 -0.04 -0.04 0.95 0.82 1nr1E1 THR 503 H -0.27 -0.19 0.19 -0.55 8.28 7.47 1nr1E1 THR 503 HA -0.13 0.27 0.71 -0.75 4.39 4.48 1nr1E1 THR 503 HB -0.27 0.05 0.12 -0.04 4.32 4.17 1nr1E1 THR 503 HG23 -0.19 0.02 -0.09 -0.04 1.22 0.91 1nr1E1 PHE 504 H -0.13 -0.41 0.11 -0.55 8.34 7.36 1nr1E1 PHE 504 HA 0.01 0.21 0.61 -0.75 4.62 4.70 1nr1E1 PHE 504 HB2 0.02 0.00 0.17 -0.04 3.15 3.30 1nr1E1 PHE 504 HB3 0.01 0.09 0.18 -0.04 3.06 3.30 1nr1E1 PHE 504 HD2 0.01 0.05 -0.00 -0.04 7.28 7.30 1nr1E1 PHE 504 HE2 0.01 0.02 -0.03 -0.04 7.38 7.35 1nr1E1 PHE 504 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 1nr1E1 THR 505 H 0.03 0.25 -1.02 -0.55 8.28 6.99 1nr1E1 THR 505 HA 0.07 0.29 -0.47 -0.75 4.39 3.53 1nr1E1 THR 505 HB 0.06 -0.04 -0.36 -0.04 4.32 3.94 1nr1E1 THR 505 HG23 -0.01 -0.03 -0.40 -0.04 1.22 0.74