============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. PHE 5 1.000 76.238 17.308 32.404 -99.200 -91.000 TYR 6 0.840 80.829 9.562 32.050 -99.200 -91.000 PHE 19 1.000 83.334 3.352 13.622 -99.200 -91.000 PHE 37 1.000 89.675 6.734 8.229 -99.200 -91.000 HIS 40 0.900 88.439 7.694 -0.418 -99.200 -91.000 TYR 59 0.840 97.087 4.016 18.443 -99.200 -91.000 PHE 76 1.000 87.431 6.618 12.926 -99.200 -91.000 TYR 79 0.840 94.220 6.299 13.087 -99.200 -91.000 PHE 88 1.000 105.928 17.557 13.187 -99.200 -91.000 HIS 92 0.900 108.587 13.310 7.683 -99.200 -91.000 TYR 96 0.840 112.533 12.340 8.069 -99.200 -91.000 HIS 105 0.900 125.518 20.109 1.061 -99.200 -91.000 TYR 106 0.840 122.738 17.869 7.066 -99.200 -91.000 HIS 112 0.900 121.311 37.532 19.656 -99.200 -91.000 TYR 115 0.840 125.158 36.036 26.918 -99.200 -91.000 TYR 130 0.840 125.001 29.371 27.642 -99.200 -91.000 TRP 146 1.040 132.367 40.493 27.867 -99.200 -91.000 TRP6 146 1.020 133.157 42.421 26.775 -99.200 -91.000 TYR 156 0.840 129.263 41.588 30.937 -99.200 -91.000 HIS 157 0.900 124.073 42.384 24.959 -99.200 -91.000 TYR 159 0.840 131.322 47.153 24.861 -99.200 -91.000 PHE 161 1.000 124.056 49.530 33.481 -99.200 -91.000 PHE 167 1.000 134.823 29.858 28.851 -99.200 -91.000 TYR 177 0.840 121.115 19.503 31.268 -99.200 -91.000 PHE 179 1.000 126.841 15.830 22.182 -99.200 -91.000 TYR 184 0.840 122.994 13.567 14.063 -99.200 -91.000 HIS 193 0.900 134.056 41.082 23.608 -99.200 -91.000 HIS 205 0.900 138.110 27.239 33.583 -99.200 -91.000 TYR 255 0.840 136.485 20.560 10.397 -99.200 -91.000 HIS 260 0.900 135.480 41.595 10.097 -99.200 -91.000 PHE 261 1.000 129.414 38.805 2.191 -99.200 -91.000 PHE 264 1.000 126.886 36.342 -1.211 -99.200 -91.000 PHE 274 1.000 136.475 22.908 4.195 -99.200 -91.000 TYR 275 0.840 139.350 26.885 5.965 -99.200 -91.000 PHE 280 1.000 126.214 37.228 5.911 -99.200 -91.000 PHE 296 1.000 123.289 35.262 2.410 -99.200 -91.000 HIS 299 0.900 128.594 32.514 1.367 -99.200 -91.000 TYR 308 0.840 124.382 39.737 13.899 -99.200 -91.000 TRP 312 1.040 115.421 46.877 15.215 -99.200 -91.000 TRP6 312 1.020 113.362 45.979 15.882 -99.200 -91.000 TYR 319 0.840 116.174 36.818 12.736 -99.200 -91.000 TRP 325 1.040 115.431 28.483 8.372 -99.200 -91.000 TRP6 325 1.020 113.442 28.016 9.558 -99.200 -91.000 PHE 336 1.000 116.411 28.069 20.436 -99.200 -91.000 TYR 346 0.840 115.165 28.459 14.910 -99.200 -91.000 PHE 350 1.000 116.113 23.769 13.178 -99.200 -91.000 TYR 358 0.840 123.536 19.600 13.139 -99.200 -91.000 PHE 364 1.000 114.604 24.285 -3.871 -99.200 -91.000 PHE 372 1.000 114.628 29.009 -4.482 -99.200 -91.000 TRP 382 1.040 112.396 26.786 -8.120 -99.200 -91.000 TRP6 382 1.020 114.478 26.594 -9.175 -99.200 -91.000 TRP 383 1.040 106.098 26.346 -10.554 -99.200 -91.000 TRP6 383 1.020 105.504 28.447 -9.632 -99.200 -91.000 HIS 418 0.900 104.358 31.301 9.178 -99.200 -91.000 PHE 437 1.000 83.944 19.232 26.851 -99.200 -91.000 TRP 441 1.040 85.758 27.778 15.146 -99.200 -91.000 TRP6 441 1.020 87.051 26.585 16.719 -99.200 -91.000 PHE 445 1.000 90.174 28.866 7.178 -99.200 -91.000 PHE 447 1.000 95.571 28.567 3.488 -99.200 -91.000 PHE 459 1.000 96.733 23.445 11.504 -99.200 -91.000 TYR 464 0.840 86.601 39.095 19.263 -99.200 -91.000 PHE 472 1.000 99.733 30.960 21.748 -99.200 -91.000 TRP 480 1.040 103.908 20.740 1.542 -99.200 -91.000 TRP6 480 1.020 101.928 21.993 1.302 -99.200 -91.000 TYR 487 0.840 87.835 12.673 8.400 -99.200 -91.000 HIS 489 0.900 91.780 14.474 17.155 -99.200 -91.000 HIS 491 0.900 97.670 15.689 19.489 -99.200 -91.000 HIS 500 0.900 98.305 23.900 26.726 -99.200 -91.000 PHE 506 1.000 88.518 15.066 13.820 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1djhA1 GLU 200 HA 0.10 -0.17 0.32 -0.75 4.29 3.78 1djhA1 ILE 201 H 0.04 0.29 0.10 -0.55 8.25 8.13 1djhA1 ILE 201 HA 0.15 0.08 0.38 -0.75 4.18 4.04 1djhA1 GLU 202 H 0.07 -0.14 -1.16 -0.55 8.60 6.83 1djhA1 GLU 202 HA -0.10 0.17 0.66 -0.75 4.29 4.27 1djhA1 THR 203 H 0.06 0.08 -0.08 -0.55 8.28 7.79 1djhA1 THR 203 HA 0.06 0.10 0.28 -0.75 4.39 4.07 1djhA1 PHE 204 H 0.24 0.06 0.14 -0.55 8.34 8.23 1djhA1 PHE 204 HA 0.02 0.04 0.30 -0.75 4.62 4.22 1djhA1 PHE 204 HB2 0.02 -0.08 0.15 -0.04 3.15 3.20 1djhA1 PHE 204 HB3 0.04 0.05 0.11 -0.04 3.06 3.22 1djhA1 PHE 204 HD2 -0.01 -0.01 -0.04 -0.04 7.28 7.17 1djhA1 PHE 204 HE2 -0.05 0.01 -0.03 -0.04 7.38 7.27 1djhA1 PHE 204 HZ -0.07 0.01 -0.02 -0.04 7.32 7.19 1djhA1 TYR 205 H 0.34 0.34 -0.21 -0.55 8.29 8.20 1djhA1 TYR 205 HA -0.06 0.01 0.33 -0.75 4.56 4.08 1djhA1 TYR 205 HB2 0.07 -0.05 -0.18 -0.04 3.06 2.86 1djhA1 TYR 205 HB3 0.02 -0.14 -0.25 -0.04 2.98 2.57 1djhA1 TYR 205 HD2 0.01 0.02 -0.20 -0.04 7.15 6.94 1djhA1 TYR 205 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.78 1djhA1 LYS 206 H 0.29 0.61 -0.01 -0.55 8.42 8.76 1djhA1 LYS 206 HA 0.20 0.02 0.48 -0.75 4.32 4.26 1djhA1 LYS 206 HB2 0.08 0.22 0.08 -0.04 1.87 2.21 1djhA1 LYS 206 HB3 0.06 -0.05 -0.02 -0.04 1.79 1.73 1djhA1 LYS 206 HG2 0.03 -0.07 0.03 -0.04 1.46 1.41 1djhA1 LYS 206 HG3 0.19 0.03 0.06 -0.04 1.46 1.69 1djhA1 LYS 206 HD2 -0.26 -0.01 0.01 -0.04 1.69 1.39 1djhA1 LYS 206 HD3 -0.04 -0.00 0.15 -0.04 1.68 1.74 1djhA1 LYS 206 HE2 -0.20 -0.01 0.03 -0.04 2.99 2.77 1djhA1 LYS 206 HE3 -0.21 -0.04 0.05 -0.04 2.99 2.75 1djhA1 MET 207 H 0.02 0.41 -0.50 -0.55 8.47 7.85 1djhA1 MET 207 HA -0.00 -0.02 0.45 -0.75 4.52 4.19 1djhA1 MET 207 HB2 0.02 -0.06 -0.06 -0.04 2.15 2.01 1djhA1 MET 207 HB3 -0.05 0.02 0.03 -0.04 2.03 1.99 1djhA1 MET 207 HG2 -0.03 -0.02 -0.18 -0.04 2.63 2.36 1djhA1 MET 207 HG3 -0.01 0.01 0.03 -0.04 2.56 2.55 1djhA1 MET 207 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.04 1djhA1 LEU 208 H -0.18 0.72 -0.02 -0.55 8.37 8.35 1djhA1 LEU 208 HA -0.09 -0.05 0.50 -0.75 4.35 3.96 1djhA1 LEU 208 HB2 -0.31 0.36 0.37 -0.04 1.64 2.02 1djhA1 LEU 208 HB3 -0.20 -0.07 0.11 -0.04 1.64 1.44 1djhA1 LEU 208 HG -0.98 -0.06 -0.02 -0.04 1.64 0.54 1djhA1 LEU 208 HD13 -0.66 -0.03 0.01 -0.04 0.93 0.22 1djhA1 LEU 208 HD23 -0.46 -0.02 0.02 -0.04 0.89 0.40 1djhA1 THR 209 H -0.08 0.51 0.07 -0.55 8.28 8.23 1djhA1 THR 209 HA 0.02 0.01 0.26 -0.75 4.39 3.92 1djhA1 THR 209 HB 0.01 -0.06 0.23 -0.04 4.32 4.46 1djhA1 THR 209 HG23 -0.07 -0.02 0.03 -0.04 1.22 1.12 1djhA1 GLN 210 H -0.02 0.85 0.18 -0.55 8.47 8.93 1djhA1 GLN 210 HA -0.04 -0.04 0.74 -0.75 4.36 4.27 1djhA1 GLN 210 HB2 -0.01 0.61 -0.15 -0.04 2.15 2.55 1djhA1 GLN 210 HB3 -0.02 0.12 0.04 -0.04 2.02 2.13 1djhA1 GLN 210 HG2 -0.03 -0.15 -0.33 -0.04 2.40 1.85 1djhA1 GLN 210 HG3 -0.02 -0.04 -0.01 -0.04 2.39 2.27 1djhA1 GLN 210 HE21 -0.00 -0.09 -0.09 -0.04 6.97 6.75 1djhA1 GLN 210 HE22 -0.00 0.13 -0.12 -0.04 7.69 7.65 1djhA1 ARG 211 H -0.07 0.16 0.08 -0.55 8.46 8.09 1djhA1 ARG 211 HA -0.07 0.22 1.06 -0.75 4.34 4.79 1djhA1 ARG 211 HB2 -0.15 -0.10 0.11 -0.04 1.90 1.72 1djhA1 ARG 211 HB3 -0.13 0.01 0.01 -0.04 1.80 1.65 1djhA1 ARG 211 HG2 -0.15 0.18 -0.36 -0.04 1.67 1.29 1djhA1 ARG 211 HG3 -0.12 -0.01 -0.13 -0.04 1.67 1.36 1djhA1 ARG 211 HD2 -0.20 0.10 -0.10 -0.04 3.22 2.98 1djhA1 ARG 211 HD3 -0.18 0.02 -0.09 -0.04 3.22 2.93 1djhA1 ALA 212 H -0.04 0.34 0.17 -0.55 8.40 8.32 1djhA1 ALA 212 HA -0.02 0.06 0.37 -0.75 4.34 4.00 1djhA1 ALA 212 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 1djhA1 GLU 213 H -0.01 0.16 -0.15 -0.55 8.60 8.05 1djhA1 GLU 213 HA 0.06 0.09 0.40 -0.75 4.29 4.09 1djhA1 GLU 213 HB2 0.20 0.05 0.02 -0.04 2.09 2.33 1djhA1 GLU 213 HB3 0.08 0.03 0.05 -0.04 1.99 2.11 1djhA1 GLU 213 HG2 -0.18 0.07 -0.27 -0.04 2.34 1.91 1djhA1 GLU 213 HG3 0.27 0.05 -0.11 -0.04 2.34 2.50 1djhA1 ILE 214 H -0.09 0.15 -0.45 -0.55 8.25 7.31 1djhA1 ILE 214 HA -0.05 0.09 0.33 -0.75 4.18 3.80 1djhA1 ILE 214 HB -0.10 0.22 0.16 -0.04 1.89 2.13 1djhA1 ILE 214 HG12 -0.37 -0.11 -0.06 -0.04 1.49 0.92 1djhA1 ILE 214 HG13 -0.25 0.05 -0.03 -0.04 1.21 0.93 1djhA1 ILE 214 HG23 0.03 -0.00 -0.17 -0.04 0.93 0.74 1djhA1 ILE 214 HD13 -0.65 0.02 -0.11 -0.04 0.88 0.10 1djhA1 ASP 215 H -0.02 0.42 -0.01 -0.55 8.40 8.25 1djhA1 ASP 215 HA -0.00 -0.01 0.37 -0.75 4.63 4.24 1djhA1 ASP 215 HB2 -0.00 0.12 0.21 -0.04 2.71 2.99 1djhA1 ASP 215 HB3 0.00 -0.00 -0.03 -0.04 2.70 2.62 1djhA1 ARG 216 H 0.02 0.76 -0.16 -0.55 8.46 8.53 1djhA1 ARG 216 HA 0.03 0.00 0.36 -0.75 4.34 3.98 1djhA1 ARG 216 HB2 0.04 0.14 0.16 -0.04 1.90 2.20 1djhA1 ARG 216 HB3 0.06 0.03 0.07 -0.04 1.80 1.92 1djhA1 ARG 216 HG2 0.04 -0.03 0.01 -0.04 1.67 1.65 1djhA1 ARG 216 HG3 0.03 -0.02 0.00 -0.04 1.67 1.64 1djhA1 ARG 216 HD2 0.07 0.02 -0.03 -0.04 3.22 3.24 1djhA1 ARG 216 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.18 1djhA1 ALA 217 H 0.03 0.57 -0.07 -0.55 8.40 8.39 1djhA1 ALA 217 HA 0.01 -0.03 0.24 -0.75 4.34 3.80 1djhA1 ALA 217 HB3 -0.09 0.02 0.08 -0.04 1.41 1.39 1djhA1 PHE 218 H 0.09 0.65 -0.26 -0.55 8.34 8.27 1djhA1 PHE 218 HA -1.11 -0.03 0.37 -0.75 4.62 3.09 1djhA1 PHE 218 HB2 -0.37 0.02 0.07 -0.04 3.15 2.84 1djhA1 PHE 218 HB3 -0.22 0.14 0.12 -0.04 3.06 3.06 1djhA1 PHE 218 HD2 -0.84 0.07 -0.15 -0.04 7.28 6.32 1djhA1 PHE 218 HE2 -0.17 0.08 -0.37 -0.04 7.38 6.87 1djhA1 PHE 218 HZ -0.12 -0.01 -0.14 -0.04 7.32 7.01 1djhA1 GLU 219 H 0.05 0.67 -0.02 -0.55 8.60 8.75 1djhA1 GLU 219 HA -0.05 0.09 0.35 -0.75 4.29 3.93 1djhA1 GLU 219 HB2 0.01 0.26 0.31 -0.04 2.09 2.63 1djhA1 GLU 219 HB3 -0.00 -0.11 -0.04 -0.04 1.99 1.80 1djhA1 GLU 219 HG2 0.04 -0.00 0.01 -0.04 2.34 2.35 1djhA1 GLU 219 HG3 0.07 0.09 0.07 -0.04 2.34 2.53 1djhA1 GLU 220 H -0.02 0.54 -0.14 -0.55 8.60 8.44 1djhA1 GLU 220 HA 0.00 -0.03 0.35 -0.75 4.29 3.86 1djhA1 GLU 220 HB2 0.12 0.04 -0.07 -0.04 2.09 2.15 1djhA1 GLU 220 HB3 0.08 -0.07 0.03 -0.04 1.99 1.99 1djhA1 GLU 220 HG2 0.03 0.17 -0.05 -0.04 2.34 2.45 1djhA1 GLU 220 HG3 0.13 -0.07 -0.11 -0.04 2.34 2.24 1djhA1 ALA 221 H -0.16 0.55 -0.22 -0.55 8.40 8.02 1djhA1 ALA 221 HA 0.03 -0.03 0.38 -0.75 4.34 3.97 1djhA1 ALA 221 HB3 -0.47 -0.02 0.13 -0.04 1.41 1.01 1djhA1 ALA 222 H -0.63 1.08 0.10 -0.55 8.40 8.40 1djhA1 ALA 222 HA -0.31 -0.09 0.38 -0.75 4.34 3.57 1djhA1 ALA 222 HB3 -0.75 -0.03 -0.21 -0.04 1.41 0.38 1djhA1 GLY 223 H -0.16 0.87 -0.22 -0.55 8.43 8.38 1djhA1 GLY 223 HA2 -0.05 0.02 0.32 -0.51 4.01 3.78 1djhA1 GLY 223 HA3 -0.06 -0.11 0.49 -0.51 4.01 3.81 1djhA1 SER 224 H -0.03 0.04 0.21 -0.55 8.46 8.14 1djhA1 SER 224 HA -0.01 0.08 0.41 -0.75 4.49 4.22 1djhA1 SER 224 HB2 -0.01 -0.03 0.01 -0.04 3.95 3.88 1djhA1 SER 224 HB3 -0.01 -0.02 0.10 -0.04 3.93 3.96 1djhA1 ALA 225 H -0.04 0.16 -0.04 -0.55 8.40 7.94 1djhA1 ALA 225 HA -0.01 -0.05 0.39 -0.75 4.34 3.92 1djhA1 ALA 225 HB3 -0.04 0.00 0.16 -0.04 1.41 1.48 1djhA1 GLU 226 H 0.02 0.07 0.19 -0.55 8.60 8.33 1djhA1 GLU 226 HA 0.10 0.23 0.66 -0.75 4.29 4.53 1djhA1 GLU 226 HB2 0.02 -0.04 0.13 -0.04 2.09 2.17 1djhA1 GLU 226 HB3 0.03 -0.07 0.06 -0.04 1.99 1.97 1djhA1 GLU 226 HG2 0.03 0.09 0.06 -0.04 2.34 2.48 1djhA1 GLU 226 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 1djhA1 THR 227 H 0.03 0.08 -0.17 -0.55 8.28 7.68 1djhA1 THR 227 HA 0.25 0.21 0.86 -0.75 4.39 4.96 1djhA1 THR 227 HB 0.03 -0.08 -0.10 -0.04 4.32 4.13 1djhA1 THR 227 HG23 0.03 -0.03 -0.36 -0.04 1.22 0.83 1djhA1 LEU 228 H 0.08 0.78 0.29 -0.55 8.37 8.97 1djhA1 LEU 228 HA -0.15 0.19 0.93 -0.75 4.35 4.56 1djhA1 LEU 228 HB2 -0.04 0.03 0.15 -0.04 1.64 1.74 1djhA1 LEU 228 HB3 -0.09 -0.03 -0.11 -0.04 1.64 1.37 1djhA1 LEU 228 HG -0.84 0.02 -0.15 -0.04 1.64 0.63 1djhA1 LEU 228 HD13 -0.29 -0.01 -0.13 -0.04 0.93 0.46 1djhA1 LEU 228 HD23 -0.38 -0.00 -0.28 -0.04 0.89 0.19 1djhA1 SER 229 H -0.05 0.19 0.17 -0.55 8.46 8.22 1djhA1 SER 229 HA -0.00 0.31 0.76 -0.75 4.49 4.80 1djhA1 SER 229 HB2 -0.01 0.06 0.15 -0.04 3.95 4.12 1djhA1 SER 229 HB3 -0.02 0.11 0.12 -0.04 3.93 4.10 1djhA1 VAL 230 H 0.00 0.55 0.28 -0.55 8.24 8.51 1djhA1 VAL 230 HA 0.01 0.05 0.28 -0.75 4.13 3.72 1djhA1 VAL 230 HB 0.00 0.01 0.21 -0.04 2.12 2.30 1djhA1 VAL 230 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1djhA1 VAL 230 HG23 0.01 0.09 0.06 -0.04 0.95 1.07 1djhA1 GLU 231 H -0.00 0.10 -0.28 -0.55 8.60 7.87 1djhA1 GLU 231 HA 0.01 0.08 0.34 -0.75 4.29 3.96 1djhA1 GLU 231 HB2 -0.00 0.03 0.08 -0.04 2.09 2.15 1djhA1 GLU 231 HB3 -0.01 -0.04 0.07 -0.04 1.99 1.97 1djhA1 GLU 231 HG2 -0.00 0.02 -0.37 -0.04 2.34 1.95 1djhA1 GLU 231 HG3 -0.00 0.01 -0.00 -0.04 2.34 2.31 1djhA1 ARG 232 H -0.02 0.07 -0.10 -0.55 8.46 7.86 1djhA1 ARG 232 HA -0.00 0.10 0.48 -0.75 4.34 4.16 1djhA1 ARG 232 HB2 -0.07 -0.10 0.18 -0.04 1.90 1.87 1djhA1 ARG 232 HB3 -0.08 0.21 0.06 -0.04 1.80 1.95 1djhA1 ARG 232 HG2 -0.03 -0.10 0.06 -0.04 1.67 1.56 1djhA1 ARG 232 HG3 -0.05 -0.14 0.16 -0.04 1.67 1.60 1djhA1 ARG 232 HD2 -0.05 -0.06 0.06 -0.04 3.22 3.14 1djhA1 ARG 232 HD3 -0.09 0.15 0.11 -0.04 3.22 3.35 1djhA1 LEU 233 H -0.00 0.61 -0.21 -0.55 8.37 8.23 1djhA1 LEU 233 HA 0.06 0.06 0.33 -0.75 4.35 4.06 1djhA1 LEU 233 HB2 0.01 0.01 -0.14 -0.04 1.64 1.47 1djhA1 LEU 233 HB3 0.02 0.05 0.04 -0.04 1.64 1.71 1djhA1 LEU 233 HG 0.03 -0.04 -0.17 -0.04 1.64 1.42 1djhA1 LEU 233 HD13 0.06 -0.00 -0.03 -0.04 0.93 0.91 1djhA1 LEU 233 HD23 -0.00 -0.00 -0.10 -0.04 0.89 0.75 1djhA1 VAL 234 H 0.04 0.64 -0.12 -0.55 8.24 8.25 1djhA1 VAL 234 HA 0.05 -0.06 0.28 -0.75 4.13 3.64 1djhA1 VAL 234 HB 0.02 0.18 0.13 -0.04 2.12 2.42 1djhA1 VAL 234 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.72 1djhA1 VAL 234 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 1djhA1 THR 235 H 0.06 0.44 -0.35 -0.55 8.28 7.87 1djhA1 THR 235 HA 0.06 0.01 0.40 -0.75 4.39 4.11 1djhA1 THR 235 HB 0.07 0.18 0.16 -0.04 4.32 4.69 1djhA1 THR 235 HG23 0.03 -0.02 0.02 -0.04 1.22 1.21 1djhA1 PHE 236 H 0.23 0.47 -0.20 -0.55 8.34 8.28 1djhA1 PHE 236 HA 0.12 0.01 0.48 -0.75 4.62 4.48 1djhA1 PHE 236 HB2 0.07 0.05 0.14 -0.04 3.15 3.36 1djhA1 PHE 236 HB3 0.08 0.14 0.26 -0.04 3.06 3.51 1djhA1 PHE 236 HD2 0.18 0.02 -0.04 -0.04 7.28 7.40 1djhA1 PHE 236 HE2 0.45 0.05 -0.04 -0.04 7.38 7.80 1djhA1 PHE 236 HZ 0.45 0.03 -0.02 -0.04 7.32 7.74 1djhA1 LEU 237 H 0.20 0.73 0.04 -0.55 8.37 8.79 1djhA1 LEU 237 HA -0.02 0.04 0.34 -0.75 4.35 3.96 1djhA1 LEU 237 HB2 0.05 0.06 0.09 -0.04 1.64 1.80 1djhA1 LEU 237 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 1djhA1 LEU 237 HG 0.13 0.14 -0.07 -0.04 1.64 1.80 1djhA1 LEU 237 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.75 1djhA1 LEU 237 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 1djhA1 GLN 238 H 0.04 0.40 -0.45 -0.55 8.47 7.91 1djhA1 GLN 238 HA -0.01 0.12 0.65 -0.75 4.36 4.37 1djhA1 GLN 238 HB2 0.03 0.06 0.07 -0.04 2.15 2.27 1djhA1 GLN 238 HB3 0.05 0.00 0.10 -0.04 2.02 2.13 1djhA1 GLN 238 HG2 0.02 -0.04 -0.07 -0.04 2.40 2.27 1djhA1 GLN 238 HG3 0.01 0.05 0.02 -0.04 2.39 2.43 1djhA1 GLN 238 HE21 0.00 0.06 0.01 -0.04 6.97 7.00 1djhA1 GLN 238 HE22 0.00 0.05 0.02 -0.04 7.69 7.72 1djhA1 HIS 239 H 0.10 0.77 0.18 -0.55 8.41 8.92 1djhA1 HIS 239 HA -0.04 0.09 0.58 -0.75 4.63 4.50 1djhA1 HIS 239 HB2 -0.01 -0.07 0.17 -0.04 3.26 3.32 1djhA1 HIS 239 HB3 -0.00 0.06 0.17 -0.04 3.20 3.38 1djhA1 HIS 239 HD2 -0.02 -0.00 0.08 -0.04 6.97 6.98 1djhA1 HIS 239 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.65 1djhA1 GLN 240 H -0.19 0.50 0.09 -0.55 8.47 8.33 1djhA1 GLN 240 HA -0.37 0.13 0.80 -0.75 4.36 4.16 1djhA1 GLN 240 HB2 -1.07 0.10 0.21 -0.04 2.15 1.35 1djhA1 GLN 240 HB3 -0.42 -0.08 0.01 -0.04 2.02 1.48 1djhA1 GLN 240 HG2 0.05 -0.03 0.01 -0.04 2.40 2.39 1djhA1 GLN 240 HG3 0.27 -0.03 0.02 -0.04 2.39 2.61 1djhA1 GLN 240 HE21 0.12 -0.02 -0.05 -0.04 6.97 6.98 1djhA1 GLN 240 HE22 0.27 0.00 -0.07 -0.04 7.69 7.85 1djhA1 GLN 241 H -0.41 0.39 0.06 -0.55 8.47 7.97 1djhA1 GLN 241 HA -0.19 0.22 0.36 -0.75 4.36 4.00 1djhA1 GLN 241 HB2 -0.08 0.01 0.14 -0.04 2.15 2.19 1djhA1 GLN 241 HB3 -0.02 0.09 0.13 -0.04 2.02 2.18 1djhA1 GLN 241 HG2 -0.74 -0.05 -0.07 -0.04 2.40 1.51 1djhA1 GLN 241 HG3 0.13 -0.07 -0.04 -0.04 2.39 2.37 1djhA1 GLN 241 HE21 0.16 0.51 0.15 -0.04 6.97 7.74 1djhA1 GLN 241 HE22 0.42 -0.08 0.01 -0.04 7.69 8.00 1djhA1 ARG 242 H -0.15 0.04 -0.77 -0.55 8.46 7.02 1djhA1 ARG 242 HA -0.07 0.24 0.33 -0.75 4.34 4.08 1djhA1 ARG 242 HB2 -0.10 -0.04 0.17 -0.04 1.90 1.90 1djhA1 ARG 242 HB3 -0.08 -0.05 0.09 -0.04 1.80 1.72 1djhA1 ARG 242 HG2 -0.17 -0.06 -0.94 -0.04 1.67 0.46 1djhA1 ARG 242 HG3 -0.14 -0.10 -0.17 -0.04 1.67 1.22 1djhA1 ARG 242 HD2 -0.20 0.20 -0.17 -0.04 3.22 3.02 1djhA1 ARG 242 HD3 -0.15 -0.12 0.01 -0.04 3.22 2.92 1djhA1 GLU 243 H -0.05 0.66 -0.06 -0.55 8.60 8.61 1djhA1 GLU 243 HA -0.04 0.10 0.55 -0.75 4.29 4.14 1djhA1 GLU 243 HB2 -0.01 -0.12 -0.05 -0.04 2.09 1.87 1djhA1 GLU 243 HB3 -0.01 -0.15 -0.04 -0.04 1.99 1.75 1djhA1 GLU 243 HG2 -0.02 0.16 -0.10 -0.04 2.34 2.34 1djhA1 GLU 243 HG3 0.03 -0.13 -0.01 -0.04 2.34 2.18 1djhA1 GLU 244 H -0.03 0.17 0.22 -0.55 8.60 8.40 1djhA1 GLU 244 HA -0.02 0.20 0.68 -0.75 4.29 4.40 1djhA1 GLU 244 HB2 -0.03 0.03 0.18 -0.04 2.09 2.22 1djhA1 GLU 244 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.95 1djhA1 GLU 244 HG2 -0.01 0.00 0.08 -0.04 2.34 2.37 1djhA1 GLU 244 HG3 -0.02 0.10 0.03 -0.04 2.34 2.40 1djhA1 GLU 245 H -0.01 0.08 -0.10 -0.55 8.60 8.02 1djhA1 GLU 245 HA -0.00 0.21 0.65 -0.75 4.29 4.40 1djhA1 GLU 245 HB2 -0.00 -0.00 0.06 -0.04 2.09 2.10 1djhA1 GLU 245 HB3 0.00 -0.05 0.14 -0.04 1.99 2.04 1djhA1 GLU 245 HG2 -0.00 0.06 -0.05 -0.04 2.34 2.30 1djhA1 GLU 245 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1djhA1 ALA 246 H -0.00 0.31 -1.00 -0.55 8.40 7.16 1djhA1 ALA 246 HA 0.01 -0.09 0.33 -0.75 4.34 3.84 1djhA1 ALA 246 HB3 0.01 0.05 -0.08 -0.04 1.41 1.34 1djhA1 GLY 247 H 0.01 0.16 0.30 -0.55 8.43 8.36 1djhA1 GLY 247 HA2 0.01 0.11 0.37 -0.51 4.01 3.98 1djhA1 GLY 247 HA3 0.01 0.13 0.41 -0.51 4.01 4.05 1djhA1 PRO 248 HA 0.01 0.04 0.41 -0.51 4.44 4.38 1djhA1 PRO 248 HB2 0.01 0.07 0.01 -0.04 2.28 2.33 1djhA1 PRO 248 HB3 0.01 0.04 0.09 -0.04 2.02 2.11 1djhA1 PRO 248 HG2 0.00 0.10 0.09 -0.04 2.03 2.18 1djhA1 PRO 248 HG3 0.01 0.05 0.10 -0.04 2.03 2.14 1djhA1 PRO 248 HD2 0.01 0.14 0.18 -0.04 3.68 3.97 1djhA1 PRO 248 HD3 0.01 0.21 0.25 -0.04 3.65 4.08 1djhA1 ALA 249 H 0.01 0.15 -0.26 -0.55 8.40 7.75 1djhA1 ALA 249 HA 0.00 0.09 0.41 -0.75 4.34 4.09 1djhA1 ALA 249 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1djhA1 LEU 250 H 0.01 0.16 -0.15 -0.55 8.37 7.84 1djhA1 LEU 250 HA 0.01 0.09 0.43 -0.75 4.35 4.13 1djhA1 LEU 250 HB2 0.01 0.21 0.12 -0.04 1.64 1.94 1djhA1 LEU 250 HB3 0.01 -0.09 0.23 -0.04 1.64 1.75 1djhA1 LEU 250 HG 0.01 -0.03 -0.21 -0.04 1.64 1.36 1djhA1 LEU 250 HD13 0.03 -0.00 0.01 -0.04 0.93 0.93 1djhA1 LEU 250 HD23 0.02 0.00 -0.16 -0.04 0.89 0.71 1djhA1 ALA 251 H 0.01 0.52 0.02 -0.55 8.40 8.40 1djhA1 ALA 251 HA -0.01 0.02 0.30 -0.75 4.34 3.90 1djhA1 ALA 251 HB3 0.01 -0.01 0.05 -0.04 1.41 1.43 1djhA1 LEU 252 H 0.01 0.66 -0.21 -0.55 8.37 8.28 1djhA1 LEU 252 HA 0.01 -0.03 0.41 -0.75 4.35 3.99 1djhA1 LEU 252 HB2 0.00 0.19 0.18 -0.04 1.64 1.98 1djhA1 LEU 252 HB3 0.00 0.08 0.02 -0.04 1.64 1.70 1djhA1 LEU 252 HG 0.00 -0.04 0.13 -0.04 1.64 1.69 1djhA1 LEU 252 HD13 0.00 -0.02 0.04 -0.04 0.93 0.92 1djhA1 LEU 252 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 1djhA1 SER 253 H 0.00 0.49 -0.19 -0.55 8.46 8.22 1djhA1 SER 253 HA -0.02 0.04 0.57 -0.75 4.49 4.32 1djhA1 SER 253 HB2 -0.01 -0.03 0.01 -0.04 3.95 3.88 1djhA1 SER 253 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.97 1djhA1 LEU 254 H 0.02 0.52 -0.12 -0.55 8.37 8.23 1djhA1 LEU 254 HA 0.15 0.05 0.40 -0.75 4.35 4.20 1djhA1 LEU 254 HB2 -0.02 0.11 0.12 -0.04 1.64 1.81 1djhA1 LEU 254 HB3 0.01 -0.04 -0.03 -0.04 1.64 1.54 1djhA1 LEU 254 HG 0.01 0.19 -0.05 -0.04 1.64 1.75 1djhA1 LEU 254 HD13 -0.34 -0.02 -0.10 -0.04 0.93 0.43 1djhA1 LEU 254 HD23 0.24 -0.00 -0.06 -0.04 0.89 1.03 1djhA1 ILE 255 H 0.03 0.51 -0.16 -0.55 8.25 8.08 1djhA1 ILE 255 HA 0.08 -0.05 0.36 -0.75 4.18 3.82 1djhA1 ILE 255 HB 0.02 0.10 0.10 -0.04 1.89 2.07 1djhA1 ILE 255 HG12 0.05 -0.07 -0.28 -0.04 1.49 1.15 1djhA1 ILE 255 HG13 0.03 0.06 -0.08 -0.04 1.21 1.18 1djhA1 ILE 255 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 1djhA1 ILE 255 HD13 0.02 -0.04 -0.32 -0.04 0.88 0.51 1djhA1 GLU 256 H -0.01 0.54 -0.12 -0.55 8.60 8.47 1djhA1 GLU 256 HA -0.01 0.00 0.41 -0.75 4.29 3.94 1djhA1 GLU 256 HB2 -0.04 0.04 0.12 -0.04 2.09 2.17 1djhA1 GLU 256 HB3 -0.03 -0.05 0.05 -0.04 1.99 1.92 1djhA1 GLU 256 HG2 -0.01 -0.08 0.05 -0.04 2.34 2.27 1djhA1 GLU 256 HG3 -0.01 0.36 0.23 -0.04 2.34 2.88 1djhA1 ARG 257 H -0.11 0.50 -0.31 -0.55 8.46 7.99 1djhA1 ARG 257 HA -0.21 0.04 0.56 -0.75 4.34 3.98 1djhA1 ARG 257 HB2 -0.26 0.19 0.15 -0.04 1.90 1.95 1djhA1 ARG 257 HB3 -0.86 -0.01 0.09 -0.04 1.80 0.98 1djhA1 ARG 257 HG2 -1.06 -0.05 -0.05 -0.04 1.67 0.47 1djhA1 ARG 257 HG3 -0.36 -0.01 0.06 -0.04 1.67 1.32 1djhA1 ARG 257 HD2 -0.13 -0.02 -0.01 -0.04 3.22 3.02 1djhA1 ARG 257 HD3 -0.14 -0.02 -0.01 -0.04 3.22 3.02 1djhA1 TYR 258 H -0.02 0.57 -0.01 -0.55 8.29 8.28 1djhA1 TYR 258 HA 0.04 0.27 1.09 -0.75 4.56 5.21 1djhA1 TYR 258 HB2 0.10 0.03 -0.00 -0.04 3.06 3.15 1djhA1 TYR 258 HB3 0.09 -0.11 -0.02 -0.04 2.98 2.90 1djhA1 TYR 258 HD2 0.09 0.03 -0.03 -0.04 7.15 7.19 1djhA1 TYR 258 HE2 0.10 -0.02 -0.01 -0.04 6.85 6.87 1djhA1 GLU 259 H 0.08 0.64 0.07 -0.55 8.60 8.84 1djhA1 GLU 259 HA 0.10 -0.08 0.66 -0.75 4.29 4.21 1djhA1 GLU 259 HB2 0.08 -0.07 0.17 -0.04 2.09 2.22 1djhA1 GLU 259 HB3 0.05 0.22 0.16 -0.04 1.99 2.38 1djhA1 GLU 259 HG2 0.04 0.16 -0.04 -0.04 2.34 2.46 1djhA1 GLU 259 HG3 0.04 -0.04 -0.23 -0.04 2.34 2.07 1djhA1 PRO 260 HA 0.03 0.24 0.54 -0.51 4.44 4.74 1djhA1 PRO 260 HB2 0.02 -0.03 -0.01 -0.04 2.28 2.22 1djhA1 PRO 260 HB3 0.03 0.14 0.05 -0.04 2.02 2.20 1djhA1 PRO 260 HG2 0.02 -0.16 0.12 -0.04 2.03 1.97 1djhA1 PRO 260 HG3 0.03 0.06 -0.03 -0.04 2.03 2.05 1djhA1 PRO 260 HD2 0.06 -0.19 0.32 -0.04 3.68 3.83 1djhA1 PRO 260 HD3 0.08 0.56 0.28 -0.04 3.65 4.53 1djhA1 SER 261 H 0.03 0.03 0.01 -0.55 8.46 7.97 1djhA1 SER 261 HA 0.01 0.12 0.58 -0.75 4.49 4.44 1djhA1 SER 261 HB2 0.01 0.09 0.10 -0.04 3.95 4.10 1djhA1 SER 261 HB3 0.02 -0.01 0.16 -0.04 3.93 4.05 1djhA1 GLU 262 H 0.01 0.20 0.22 -0.55 8.60 8.48 1djhA1 GLU 262 HA 0.01 0.18 0.31 -0.75 4.29 4.04 1djhA1 GLU 262 HB2 0.00 -0.07 0.15 -0.04 2.09 2.14 1djhA1 GLU 262 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 1djhA1 GLU 262 HG2 0.01 0.05 0.14 -0.04 2.34 2.50 1djhA1 GLU 262 HG3 0.00 0.01 0.07 -0.04 2.34 2.38 1djhA1 THR 263 H 0.01 0.04 -0.14 -0.55 8.28 7.63 1djhA1 THR 263 HA 0.01 0.13 0.38 -0.75 4.39 4.15 1djhA1 THR 263 HB 0.01 -0.13 0.08 -0.04 4.32 4.24 1djhA1 THR 263 HG23 0.01 0.03 -0.17 -0.04 1.22 1.04 1djhA1 ALA 264 H 0.01 0.01 -0.17 -0.55 8.40 7.71 1djhA1 ALA 264 HA 0.02 0.04 0.21 -0.75 4.34 3.86 1djhA1 ALA 264 HB3 0.03 0.01 -0.09 -0.04 1.41 1.31 1djhA1 LYS 265 H 0.02 0.59 -0.34 -0.55 8.42 8.13 1djhA1 LYS 265 HA 0.02 0.03 0.34 -0.75 4.32 3.96 1djhA1 LYS 265 HB2 0.02 0.21 -0.03 -0.04 1.87 2.03 1djhA1 LYS 265 HB3 0.01 -0.03 0.10 -0.04 1.79 1.83 1djhA1 LYS 265 HG2 0.01 -0.07 -0.08 -0.04 1.46 1.28 1djhA1 LYS 265 HG3 0.02 0.07 -0.04 -0.04 1.46 1.47 1djhA1 LYS 265 HD2 0.01 0.14 -0.13 -0.04 1.69 1.67 1djhA1 LYS 265 HD3 0.01 -0.13 -0.05 -0.04 1.68 1.47 1djhA1 LYS 265 HE2 -0.01 -0.03 0.09 -0.04 2.99 3.00 1djhA1 LYS 265 HE3 -0.00 0.15 0.01 -0.04 2.99 3.11 1djhA1 ALA 266 H 0.01 0.66 0.03 -0.55 8.40 8.55 1djhA1 ALA 266 HA 0.00 -0.01 0.37 -0.75 4.34 3.95 1djhA1 ALA 266 HB3 0.00 -0.01 0.15 -0.04 1.41 1.52 1djhA1 GLN 267 H 0.01 0.47 -0.43 -0.55 8.47 7.97 1djhA1 GLN 267 HA 0.01 0.12 0.69 -0.75 4.36 4.42 1djhA1 GLN 267 HB2 0.01 -0.04 -0.03 -0.04 2.15 2.04 1djhA1 GLN 267 HB3 0.01 -0.07 0.10 -0.04 2.02 2.02 1djhA1 GLN 267 HG2 0.00 -0.00 -0.11 -0.04 2.40 2.25 1djhA1 GLN 267 HG3 0.01 0.19 -0.03 -0.04 2.39 2.52 1djhA1 GLN 267 HE21 0.00 -0.04 -0.05 -0.04 6.97 6.84 1djhA1 GLN 267 HE22 0.00 0.02 -0.05 -0.04 7.69 7.62 1djhA1 ARG 268 H 0.01 0.63 -0.34 -0.55 8.46 8.21 1djhA1 ARG 268 HA 0.01 0.06 0.38 -0.75 4.34 4.04 1djhA1 ARG 268 HB2 0.01 0.08 -0.08 -0.04 1.90 1.86 1djhA1 ARG 268 HB3 0.01 -0.18 0.26 -0.04 1.80 1.84 1djhA1 ARG 268 HG2 0.01 -0.00 0.08 -0.04 1.67 1.71 1djhA1 ARG 268 HG3 0.01 0.16 -0.02 -0.04 1.67 1.78 1djhA1 ARG 268 HD2 0.00 -0.04 -0.00 -0.04 3.22 3.14 1djhA1 ARG 268 HD3 0.00 -0.07 0.03 -0.04 3.22 3.15 1djhA1 GLN 269 H 0.02 0.72 0.06 -0.55 8.47 8.72 1djhA1 GLN 269 HA 0.02 0.16 0.91 -0.75 4.36 4.70 1djhA1 GLN 269 HB2 0.02 -0.12 -0.11 -0.04 2.15 1.91 1djhA1 GLN 269 HB3 0.03 -0.08 -0.11 -0.04 2.02 1.82 1djhA1 GLN 269 HG2 0.01 -0.08 -0.10 -0.04 2.40 2.18 1djhA1 GLN 269 HG3 0.01 0.35 -0.54 -0.04 2.39 2.17 1djhA1 GLN 269 HE21 0.01 -0.08 -0.10 -0.04 6.97 6.77 1djhA1 GLN 269 HE22 0.01 0.17 -0.08 -0.04 7.69 7.75 1djhA1 MET 270 H 0.05 0.78 0.31 -0.55 8.47 9.06 1djhA1 MET 270 HA 0.09 0.13 1.00 -0.75 4.52 4.99 1djhA1 MET 270 HB2 0.08 0.05 -0.17 -0.04 2.15 2.06 1djhA1 MET 270 HB3 0.09 -0.03 0.06 -0.04 2.03 2.11 1djhA1 MET 270 HG2 0.26 0.13 -0.26 -0.04 2.63 2.72 1djhA1 MET 270 HG3 0.16 -0.07 -0.14 -0.04 2.56 2.48 1djhA1 MET 270 HE3 0.09 0.02 -0.26 -0.04 2.10 1.90 1djhA1 THR 271 H 0.08 0.08 0.17 -0.55 8.28 8.06 1djhA1 THR 271 HA 0.09 0.30 0.77 -0.75 4.39 4.80 1djhA1 THR 271 HB -0.05 0.06 0.23 -0.04 4.32 4.51 1djhA1 THR 271 HG23 0.02 0.04 0.03 -0.04 1.22 1.27 1djhA1 LYS 272 H -0.45 0.27 0.19 -0.55 8.42 7.88 1djhA1 LYS 272 HA -1.01 0.13 0.38 -0.75 4.32 3.07 1djhA1 LYS 272 HB2 -1.04 0.10 0.14 -0.04 1.87 1.03 1djhA1 LYS 272 HB3 -0.38 -0.01 0.05 -0.04 1.79 1.41 1djhA1 LYS 272 HG2 -0.24 -0.01 -0.09 -0.04 1.46 1.07 1djhA1 LYS 272 HG3 -0.74 0.03 0.03 -0.04 1.46 0.74 1djhA1 LYS 272 HD2 -0.18 0.01 -0.05 -0.04 1.69 1.43 1djhA1 LYS 272 HD3 -0.43 0.05 0.01 -0.04 1.68 1.27 1djhA1 LYS 272 HE2 -0.19 -0.03 -0.03 -0.04 2.99 2.70 1djhA1 LYS 272 HE3 -0.13 -0.01 -0.06 -0.04 2.99 2.75 1djhA1 ASP 273 H -0.12 0.03 -0.20 -0.55 8.40 7.56 1djhA1 ASP 273 HA -0.04 0.15 0.44 -0.75 4.63 4.43 1djhA1 ASP 273 HB2 -0.02 -0.13 0.13 -0.04 2.71 2.65 1djhA1 ASP 273 HB3 -0.00 0.12 0.01 -0.04 2.70 2.79 1djhA1 GLY 274 H 0.05 -0.05 -0.10 -0.55 8.43 7.78 1djhA1 GLY 274 HA2 0.12 0.32 0.40 -0.51 4.01 4.34 1djhA1 GLY 274 HA3 0.13 -0.04 0.25 -0.51 4.01 3.84 1djhA1 PHE 275 H 0.23 0.36 -0.48 -0.55 8.34 7.90 1djhA1 PHE 275 HA 0.16 0.01 0.29 -0.75 4.62 4.34 1djhA1 PHE 275 HB2 0.27 0.01 -0.02 -0.04 3.15 3.37 1djhA1 PHE 275 HB3 0.00 0.23 0.16 -0.04 3.06 3.41 1djhA1 PHE 275 HD2 0.01 -0.01 -0.07 -0.04 7.28 7.16 1djhA1 PHE 275 HE2 -0.67 0.00 -0.08 -0.04 7.38 6.59 1djhA1 PHE 275 HZ -0.27 0.02 -0.18 -0.04 7.32 6.85 1djhA1 LEU 276 H 0.10 0.50 -0.11 -0.55 8.37 8.32 1djhA1 LEU 276 HA -0.16 0.01 0.35 -0.75 4.35 3.80 1djhA1 LEU 276 HB2 -0.03 -0.03 0.10 -0.04 1.64 1.64 1djhA1 LEU 276 HB3 -0.04 0.10 0.14 -0.04 1.64 1.81 1djhA1 LEU 276 HG -0.11 0.05 -0.21 -0.04 1.64 1.32 1djhA1 LEU 276 HD13 -0.15 -0.02 -0.03 -0.04 0.93 0.69 1djhA1 LEU 276 HD23 -0.09 -0.02 -0.05 -0.04 0.89 0.69 1djhA1 MET 277 H 0.01 0.54 -0.11 -0.55 8.47 8.36 1djhA1 MET 277 HA -0.06 0.02 0.33 -0.75 4.52 4.05 1djhA1 MET 277 HB2 0.11 0.11 0.13 -0.04 2.15 2.46 1djhA1 MET 277 HB3 0.10 -0.01 -0.01 -0.04 2.03 2.07 1djhA1 MET 277 HG2 0.04 0.21 0.03 -0.04 2.63 2.87 1djhA1 MET 277 HG3 0.09 0.10 0.03 -0.04 2.56 2.74 1djhA1 MET 277 HE3 0.07 0.01 0.00 -0.04 2.10 2.15 1djhA1 TYR 278 H 0.04 0.58 -0.29 -0.55 8.29 8.08 1djhA1 TYR 278 HA -0.96 -0.03 0.41 -0.75 4.56 3.23 1djhA1 TYR 278 HB2 -0.02 -0.07 0.03 -0.04 3.06 2.97 1djhA1 TYR 278 HB3 -0.08 0.14 0.17 -0.04 2.98 3.17 1djhA1 TYR 278 HD2 -0.14 -0.03 -0.05 -0.04 7.15 6.89 1djhA1 TYR 278 HE2 0.20 0.00 -0.15 -0.04 6.85 6.86 1djhA1 LEU 279 H -0.32 0.55 -0.10 -0.55 8.37 7.95 1djhA1 LEU 279 HA -0.61 0.05 0.30 -0.75 4.35 3.34 1djhA1 LEU 279 HB2 -0.21 0.06 0.10 -0.04 1.64 1.54 1djhA1 LEU 279 HB3 0.04 -0.06 -0.09 -0.04 1.64 1.50 1djhA1 LEU 279 HG -0.61 0.08 0.01 -0.04 1.64 1.08 1djhA1 LEU 279 HD13 -0.38 -0.05 -0.13 -0.04 0.93 0.33 1djhA1 LEU 279 HD23 -0.16 -0.02 -0.07 -0.04 0.89 0.60 1djhA1 LEU 280 H -0.19 0.40 -0.46 -0.55 8.37 7.57 1djhA1 LEU 280 HA -0.12 0.09 0.69 -0.75 4.35 4.24 1djhA1 LEU 280 HB2 -0.15 0.07 0.04 -0.04 1.64 1.56 1djhA1 LEU 280 HB3 -0.14 -0.04 0.05 -0.04 1.64 1.46 1djhA1 LEU 280 HG -0.32 0.01 -0.12 -0.04 1.64 1.17 1djhA1 LEU 280 HD13 -0.19 -0.03 -0.11 -0.04 0.93 0.56 1djhA1 LEU 280 HD23 -0.95 -0.00 -0.10 -0.04 0.89 -0.20 1djhA1 SER 281 H -0.28 0.48 -0.22 -0.55 8.46 7.89 1djhA1 SER 281 HA -0.06 0.13 0.61 -0.75 4.49 4.42 1djhA1 SER 281 HB2 -0.04 -0.13 0.20 -0.04 3.95 3.94 1djhA1 SER 281 HB3 -0.67 0.24 0.19 -0.04 3.93 3.66 1djhA1 ALA 282 H 0.03 0.17 0.19 -0.55 8.40 8.25 1djhA1 ALA 282 HA -0.11 0.14 0.42 -0.75 4.34 4.04 1djhA1 ALA 282 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 1djhA1 ASP 283 H 0.02 0.01 -0.34 -0.55 8.40 7.54 1djhA1 ASP 283 HA 0.07 0.08 0.59 -0.75 4.63 4.62 1djhA1 ASP 283 HB2 0.20 0.00 0.04 -0.04 2.71 2.91 1djhA1 ASP 283 HB3 0.37 0.00 -0.04 -0.04 2.70 2.99 1djhA1 GLY 284 H -0.18 0.17 -0.32 -0.55 8.43 7.55 1djhA1 GLY 284 HA2 -0.34 0.07 0.59 -0.51 4.01 3.82 1djhA1 GLY 284 HA3 -0.34 0.05 0.29 -0.51 4.01 3.50 1djhA1 ASN 285 H -0.07 0.08 -0.43 -0.55 8.53 7.56 1djhA1 ASN 285 HA 0.04 0.14 0.48 -0.75 4.76 4.67 1djhA1 ASN 285 HB2 -0.14 -0.01 0.14 -0.04 2.88 2.83 1djhA1 ASN 285 HB3 -0.02 0.19 0.04 -0.04 2.79 2.96 1djhA1 ASN 285 HD21 -0.26 -0.05 0.05 -0.04 7.03 6.74 1djhA1 ASN 285 HD22 -0.41 0.00 0.02 -0.04 7.74 7.32 1djhA1 ALA 286 H 0.02 0.39 0.24 -0.55 8.40 8.50 1djhA1 ALA 286 HA -0.09 0.15 0.33 -0.75 4.34 3.98 1djhA1 ALA 286 HB3 -0.12 -0.04 -0.07 -0.04 1.41 1.14 1djhA1 PHE 287 H 0.12 0.03 -0.35 -0.55 8.34 7.59 1djhA1 PHE 287 HA -0.05 0.14 0.68 -0.75 4.62 4.64 1djhA1 PHE 287 HB2 -0.02 -0.09 0.00 -0.04 3.15 3.00 1djhA1 PHE 287 HB3 -0.04 -0.00 0.07 -0.04 3.06 3.05 1djhA1 PHE 287 HD2 0.00 -0.00 -0.32 -0.04 7.28 6.92 1djhA1 PHE 287 HE2 0.05 0.07 -0.07 -0.04 7.38 7.39 1djhA1 PHE 287 HZ 0.04 -0.01 -0.22 -0.04 7.32 7.10 1djhA1 SER 288 H -0.26 0.78 0.25 -0.55 8.46 8.68 1djhA1 SER 288 HA -0.09 0.04 0.32 -0.75 4.49 4.01 1djhA1 SER 288 HB2 -0.34 0.13 0.07 -0.04 3.95 3.76 1djhA1 SER 288 HB3 -0.41 -0.02 0.24 -0.04 3.93 3.71 1djhA1 LEU 289 H -0.01 0.24 0.23 -0.55 8.37 8.28 1djhA1 LEU 289 HA 0.06 0.13 0.39 -0.75 4.35 4.19 1djhA1 LEU 289 HB2 0.03 0.36 0.16 -0.04 1.64 2.14 1djhA1 LEU 289 HB3 0.02 -0.10 0.13 -0.04 1.64 1.64 1djhA1 LEU 289 HG 0.03 -0.03 -0.26 -0.04 1.64 1.34 1djhA1 LEU 289 HD13 0.03 0.00 0.08 -0.04 0.93 1.00 1djhA1 LEU 289 HD23 0.06 -0.03 -0.14 -0.04 0.89 0.74 1djhA1 ALA 290 H -0.09 0.07 -0.22 -0.55 8.40 7.62 1djhA1 ALA 290 HA 0.00 0.10 0.45 -0.75 4.34 4.14 1djhA1 ALA 290 HB3 -0.13 -0.00 0.04 -0.04 1.41 1.27 1djhA1 HIS 291 H -0.04 0.34 -0.32 -0.55 8.41 7.85 1djhA1 HIS 291 HA -0.40 0.11 0.69 -0.75 4.63 4.27 1djhA1 HIS 291 HB2 0.05 0.21 0.09 -0.04 3.26 3.57 1djhA1 HIS 291 HB3 0.20 -0.14 0.18 -0.04 3.20 3.39 1djhA1 HIS 291 HD2 -0.95 0.04 -0.34 -0.04 6.97 5.67 1djhA1 HIS 291 HE1 -0.11 0.17 0.06 -0.04 7.75 7.83 1djhA1 ARG 292 H 0.15 0.32 -0.55 -0.55 8.46 7.83 1djhA1 ARG 292 HA 0.17 0.18 0.66 -0.75 4.34 4.59 1djhA1 ARG 292 HB2 0.07 0.10 0.17 -0.04 1.90 2.20 1djhA1 ARG 292 HB3 0.03 -0.02 0.20 -0.04 1.80 1.96 1djhA1 ARG 292 HG2 -0.13 0.08 -0.05 -0.04 1.67 1.53 1djhA1 ARG 292 HG3 0.26 0.02 -0.20 -0.04 1.67 1.71 1djhA1 ARG 292 HD2 -0.07 0.00 -0.17 -0.04 3.22 2.95 1djhA1 ARG 292 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.11 1djhA1 ARG 293 H 0.23 0.23 -0.74 -0.55 8.46 7.63 1djhA1 ARG 293 HA 0.12 0.18 0.62 -0.75 4.34 4.50 1djhA1 ARG 293 HB2 0.11 -0.02 0.06 -0.04 1.90 2.01 1djhA1 ARG 293 HB3 0.09 0.05 -0.06 -0.04 1.80 1.84 1djhA1 ARG 293 HG2 0.09 0.01 -0.08 -0.04 1.67 1.66 1djhA1 ARG 293 HG3 0.16 0.05 -0.12 -0.04 1.67 1.72 1djhA1 ARG 293 HD2 0.07 -0.03 -0.03 -0.04 3.22 3.19 1djhA1 ARG 293 HD3 0.06 -0.08 -0.02 -0.04 3.22 3.14 1djhA1 VAL 294 H 0.13 0.17 0.06 -0.55 8.24 8.05 1djhA1 VAL 294 HA 0.08 0.03 0.28 -0.75 4.13 3.76 1djhA1 VAL 294 HB 0.12 -0.04 0.15 -0.04 2.12 2.31 1djhA1 VAL 294 HG13 0.05 -0.01 -0.05 -0.04 0.97 0.93 1djhA1 VAL 294 HG23 0.18 0.07 0.10 -0.04 0.95 1.25 1djhA1 TYR 295 H -0.23 -0.03 0.33 -0.55 8.29 7.80 1djhA1 TYR 295 HA 0.04 0.18 0.88 -0.75 4.56 4.90 1djhA1 TYR 295 HB2 0.04 -0.08 0.14 -0.04 3.06 3.12 1djhA1 TYR 295 HB3 0.06 0.17 -0.14 -0.04 2.98 3.04 1djhA1 TYR 295 HD2 0.01 0.25 0.07 -0.04 7.15 7.43 1djhA1 TYR 295 HE2 -0.20 -0.08 0.14 -0.04 6.85 6.67 1djhA1 GLN 296 H -0.37 -0.01 0.19 -0.55 8.47 7.74 1djhA1 GLN 296 HA -0.20 0.19 0.86 -0.75 4.36 4.45 1djhA1 GLN 296 HB2 -0.29 0.05 0.10 -0.04 2.15 1.97 1djhA1 GLN 296 HB3 -0.17 0.03 0.10 -0.04 2.02 1.94 1djhA1 GLN 296 HG2 -0.40 0.04 0.07 -0.04 2.40 2.06 1djhA1 GLN 296 HG3 -1.39 -0.07 0.03 -0.04 2.39 0.92 1djhA1 GLN 296 HE21 -0.20 0.09 0.04 -0.04 6.97 6.86 1djhA1 GLN 296 HE22 -0.21 -0.01 0.04 -0.04 7.69 7.47 1djhA1 ASP 297 H -0.06 0.15 0.16 -0.55 8.40 8.09 1djhA1 ASP 297 HA -0.00 0.06 0.49 -0.75 4.63 4.42 1djhA1 ASP 297 HB2 -0.02 0.04 0.14 -0.04 2.71 2.83 1djhA1 ASP 297 HB3 -0.02 0.05 0.22 -0.04 2.70 2.90 1djhA1 MET 298 H -0.01 0.21 0.19 -0.55 8.47 8.32 1djhA1 MET 298 HA -0.06 0.24 0.72 -0.75 4.52 4.67 1djhA1 MET 298 HB2 -0.02 -0.01 0.11 -0.04 2.15 2.18 1djhA1 MET 298 HB3 -0.37 -0.01 0.14 -0.04 2.03 1.76 1djhA1 MET 298 HG2 -0.05 0.22 0.01 -0.04 2.63 2.77 1djhA1 MET 298 HG3 -0.13 0.03 -0.01 -0.04 2.56 2.40 1djhA1 MET 298 HE3 -0.76 0.03 -0.05 -0.04 2.10 1.28 1djhA1 ASP 299 H 0.05 0.10 -0.38 -0.55 8.40 7.61 1djhA1 ASP 299 HA -0.03 0.15 0.97 -0.75 4.63 4.97 1djhA1 ASP 299 HB2 -0.00 0.00 0.00 -0.04 2.71 2.67 1djhA1 ASP 299 HB3 -0.02 0.02 0.14 -0.04 2.70 2.80 1djhA1 GLN 300 H 0.19 0.12 -0.14 -0.55 8.47 8.10 1djhA1 GLN 300 HA -0.10 0.15 0.74 -0.75 4.36 4.40 1djhA1 GLN 300 HB2 -0.10 0.11 -0.04 -0.04 2.15 2.07 1djhA1 GLN 300 HB3 -0.26 0.06 0.13 -0.04 2.02 1.91 1djhA1 GLN 300 HG2 -0.02 -0.12 -0.21 -0.04 2.40 2.01 1djhA1 GLN 300 HG3 0.00 0.03 -0.02 -0.04 2.39 2.36 1djhA1 GLN 300 HE21 -0.03 -0.00 0.00 -0.04 6.97 6.90 1djhA1 GLN 300 HE22 -0.03 -0.11 -0.01 -0.04 7.69 7.50 1djhA1 PRO 301 HA -0.11 0.34 0.17 -0.51 4.44 4.32 1djhA1 PRO 301 HB2 -0.21 0.00 0.03 -0.04 2.28 2.06 1djhA1 PRO 301 HB3 -0.17 0.00 0.18 -0.04 2.02 1.99 1djhA1 PRO 301 HG2 -0.45 0.08 0.12 -0.04 2.03 1.73 1djhA1 PRO 301 HG3 -0.25 0.02 0.09 -0.04 2.03 1.85 1djhA1 PRO 301 HD2 -1.25 0.14 0.19 -0.04 3.68 2.72 1djhA1 PRO 301 HD3 -0.34 0.07 0.22 -0.04 3.65 3.56 1djhA1 LEU 302 H -0.01 0.53 0.10 -0.55 8.37 8.44 1djhA1 LEU 302 HA 0.20 0.04 0.28 -0.75 4.35 4.12 1djhA1 LEU 302 HB2 0.10 -0.06 0.02 -0.04 1.64 1.66 1djhA1 LEU 302 HB3 0.18 0.01 -0.10 -0.04 1.64 1.69 1djhA1 LEU 302 HG -0.04 0.17 -0.08 -0.04 1.64 1.66 1djhA1 LEU 302 HD13 0.09 -0.01 -0.14 -0.04 0.93 0.84 1djhA1 LEU 302 HD23 -0.08 -0.00 -0.20 -0.04 0.89 0.56 1djhA1 SER 303 H 0.13 0.02 -0.42 -0.55 8.46 7.64 1djhA1 SER 303 HA 0.17 -0.00 0.13 -0.75 4.49 4.02 1djhA1 SER 303 HB2 0.12 0.25 -0.44 -0.04 3.95 3.84 1djhA1 SER 303 HB3 0.14 -0.12 -0.40 -0.04 3.93 3.50 1djhA1 HIS 304 H 0.25 0.51 -0.67 -0.55 8.41 7.97 1djhA1 HIS 304 HA -0.12 0.23 0.71 -0.75 4.63 4.70 1djhA1 HIS 304 HB2 -0.29 0.09 -0.01 -0.04 3.26 3.01 1djhA1 HIS 304 HB3 -0.36 -0.14 0.13 -0.04 3.20 2.79 1djhA1 HIS 304 HD2 -0.02 -0.04 -0.26 -0.04 6.97 6.60 1djhA1 HIS 304 HE1 -0.05 -0.08 0.07 -0.04 7.75 7.65 1djhA1 TYR 305 H 0.25 0.58 -0.14 -0.55 8.29 8.44 1djhA1 TYR 305 HA -0.01 0.08 0.95 -0.75 4.56 4.83 1djhA1 TYR 305 HB2 0.19 0.09 -0.09 -0.04 3.06 3.21 1djhA1 TYR 305 HB3 0.12 -0.04 -0.14 -0.04 2.98 2.87 1djhA1 TYR 305 HD2 0.01 0.03 -0.34 -0.04 7.15 6.80 1djhA1 TYR 305 HE2 -0.11 0.07 -0.28 -0.04 6.85 6.48 1djhA1 LEU 306 H 0.04 0.72 0.31 -0.55 8.37 8.89 1djhA1 LEU 306 HA 0.08 0.11 0.70 -0.75 4.35 4.49 1djhA1 LEU 306 HB2 -0.25 -0.06 0.13 -0.04 1.64 1.42 1djhA1 LEU 306 HB3 -0.23 -0.02 0.00 -0.04 1.64 1.36 1djhA1 LEU 306 HG -0.30 0.05 -0.07 -0.04 1.64 1.29 1djhA1 LEU 306 HD13 -1.22 -0.04 -0.07 -0.04 0.93 -0.43 1djhA1 LEU 306 HD23 -0.11 0.02 -0.08 -0.04 0.89 0.68 1djhA1 VAL 307 H 0.20 0.57 0.23 -0.55 8.24 8.69 1djhA1 VAL 307 HA -0.22 0.39 1.09 -0.75 4.13 4.65 1djhA1 VAL 307 HB 0.03 -0.10 -0.11 -0.04 2.12 1.89 1djhA1 VAL 307 HG13 -0.35 0.02 -0.19 -0.04 0.97 0.41 1djhA1 VAL 307 HG23 0.03 0.02 -0.33 -0.04 0.95 0.63 1djhA1 SER 308 H -0.68 0.61 0.24 -0.55 8.46 8.08 1djhA1 SER 308 HA -0.56 0.00 0.47 -0.75 4.49 3.65 1djhA1 SER 308 HB2 -1.16 0.06 0.11 -0.04 3.95 2.92 1djhA1 SER 308 HB3 -0.34 -0.01 0.24 -0.04 3.93 3.77 1djhA1 SER 309 H 0.39 0.27 0.29 -0.55 8.46 8.86 1djhA1 SER 309 HA -0.07 0.11 1.07 -0.75 4.49 4.85 1djhA1 SER 309 HB2 0.18 -0.02 -0.53 -0.04 3.95 3.55 1djhA1 SER 309 HB3 0.08 -0.02 -0.15 -0.04 3.93 3.80 1djhA1 SER 310 H -0.15 0.78 0.34 -0.55 8.46 8.88 1djhA1 SER 310 HA -0.13 0.18 0.88 -0.75 4.49 4.67 1djhA1 SER 310 HB2 -0.88 0.06 -0.02 -0.04 3.95 3.06 1djhA1 SER 310 HB3 -0.32 0.12 0.16 -0.04 3.93 3.84 1djhA1 HIS 311 H 0.04 0.72 0.21 -0.55 8.41 8.84 1djhA1 HIS 311 HA -0.04 0.11 0.77 -0.75 4.63 4.71 1djhA1 HIS 311 HB2 0.03 0.06 -0.33 -0.04 3.26 2.98 1djhA1 HIS 311 HB3 -0.05 -0.01 -0.36 -0.04 3.20 2.74 1djhA1 HIS 311 HD2 0.02 0.01 -0.07 -0.04 6.97 6.88 1djhA1 HIS 311 HE1 -0.10 0.00 -0.12 -0.04 7.75 7.49 1djhA1 ASN 312 H -0.35 0.16 0.06 -0.55 8.53 7.86 1djhA1 ASN 312 HA -0.49 -0.00 0.30 -0.75 4.76 3.82 1djhA1 ASN 312 HB2 -0.85 0.15 -0.19 -0.04 2.88 1.95 1djhA1 ASN 312 HB3 -0.99 -0.04 0.16 -0.04 2.79 1.88 1djhA1 ASN 312 HD21 -0.40 0.00 -0.05 -0.04 7.03 6.55 1djhA1 ASN 312 HD22 -0.70 0.04 -0.05 -0.04 7.74 6.98 1djhA1 THR 313 H -0.29 0.06 -0.20 -0.55 8.28 7.29 1djhA1 THR 313 HA -0.39 0.16 0.23 -0.75 4.39 3.64 1djhA1 THR 313 HB -0.60 0.04 -0.03 -0.04 4.32 3.69 1djhA1 THR 313 HG23 -0.48 0.03 -0.15 -0.04 1.22 0.58 1djhA1 TYR 314 H -0.45 0.05 -0.41 -0.55 8.29 6.93 1djhA1 TYR 314 HA -0.48 0.08 0.31 -0.75 4.56 3.71 1djhA1 TYR 314 HB2 0.12 -0.08 -0.09 -0.04 3.06 2.97 1djhA1 TYR 314 HB3 0.29 0.00 -0.03 -0.04 2.98 3.20 1djhA1 TYR 314 HD2 0.06 0.14 -0.15 -0.04 7.15 7.16 1djhA1 TYR 314 HE2 0.02 -0.03 -0.16 -0.04 6.85 6.63 1djhA1 LEU 315 H -0.60 0.52 -0.37 -0.55 8.37 7.37 1djhA1 LEU 315 HA -0.03 0.06 0.69 -0.75 4.35 4.32 1djhA1 LEU 315 HB2 -0.35 0.18 0.06 -0.04 1.64 1.50 1djhA1 LEU 315 HB3 -0.13 0.01 -0.10 -0.04 1.64 1.37 1djhA1 LEU 315 HG -0.76 -0.13 -0.09 -0.04 1.64 0.62 1djhA1 LEU 315 HD13 -0.30 0.03 -0.07 -0.04 0.93 0.55 1djhA1 LEU 315 HD23 0.16 -0.01 -0.17 -0.04 0.89 0.82 1djhA1 LEU 316 H -0.02 0.47 0.27 -0.55 8.37 8.55 1djhA1 LEU 316 HA -0.05 0.20 0.78 -0.75 4.35 4.52 1djhA1 LEU 316 HB2 -0.00 0.01 0.01 -0.04 1.64 1.62 1djhA1 LEU 316 HB3 -0.01 -0.00 0.00 -0.04 1.64 1.59 1djhA1 LEU 316 HG -0.00 -0.01 -0.22 -0.04 1.64 1.36 1djhA1 LEU 316 HD13 0.01 -0.03 -0.16 -0.04 0.93 0.71 1djhA1 LEU 316 HD23 -0.02 -0.00 -0.11 -0.04 0.89 0.71 1djhA1 GLU 317 H -0.02 0.05 -0.02 -0.55 8.60 8.06 1djhA1 GLU 317 HA -0.02 0.30 0.78 -0.75 4.29 4.59 1djhA1 GLU 317 HB2 0.01 -0.12 0.22 -0.04 2.09 2.16 1djhA1 GLU 317 HB3 0.00 -0.03 0.19 -0.04 1.99 2.11 1djhA1 GLU 317 HG2 -0.01 0.20 -0.07 -0.04 2.34 2.43 1djhA1 GLU 317 HG3 -0.00 -0.11 -0.48 -0.04 2.34 1.71 1djhA1 ASP 318 H 0.01 0.00 0.14 -0.55 8.40 8.01 1djhA1 ASP 318 HA -0.00 0.20 0.31 -0.75 4.63 4.39 1djhA1 ASP 318 HB2 0.03 0.21 0.29 -0.04 2.71 3.20 1djhA1 ASP 318 HB3 0.02 0.07 0.17 -0.04 2.70 2.91 1djhA1 GLN 319 H 0.04 0.62 0.24 -0.55 8.47 8.82 1djhA1 GLN 319 HA 0.01 0.20 0.60 -0.75 4.36 4.42 1djhA1 GLN 319 HB2 0.12 -0.05 0.10 -0.04 2.15 2.28 1djhA1 GLN 319 HB3 0.13 0.01 0.11 -0.04 2.02 2.23 1djhA1 GLN 319 HG2 -0.01 -0.05 -0.02 -0.04 2.40 2.27 1djhA1 GLN 319 HG3 0.03 0.06 -0.00 -0.04 2.39 2.43 1djhA1 GLN 319 HE21 -0.17 0.07 -0.10 -0.04 6.97 6.73 1djhA1 GLN 319 HE22 -0.07 0.04 -0.16 -0.04 7.69 7.46 1djhA1 LEU 320 H 0.09 -0.03 -0.14 -0.55 8.37 7.74 1djhA1 LEU 320 HA 0.15 0.28 1.01 -0.75 4.35 5.04 1djhA1 LEU 320 HB2 0.04 -0.05 0.06 -0.04 1.64 1.64 1djhA1 LEU 320 HB3 0.01 0.03 -0.00 -0.04 1.64 1.65 1djhA1 LEU 320 HG 0.07 -0.03 0.02 -0.04 1.64 1.66 1djhA1 LEU 320 HD13 0.03 0.01 -0.00 -0.04 0.93 0.92 1djhA1 LEU 320 HD23 0.10 0.06 -0.19 -0.04 0.89 0.82 1djhA1 THR 321 H 0.07 -0.08 0.04 -0.55 8.28 7.76 1djhA1 THR 321 HA 0.16 0.23 0.19 -0.75 4.39 4.21 1djhA1 THR 321 HB 0.09 0.09 0.12 -0.04 4.32 4.58 1djhA1 THR 321 HG23 -0.02 -0.02 -0.28 -0.04 1.22 0.86 1djhA1 GLY 322 H 0.07 -0.06 0.00 -0.55 8.43 7.90 1djhA1 GLY 322 HA2 0.04 0.13 0.54 -0.51 4.01 4.21 1djhA1 GLY 322 HA3 0.04 -0.05 0.38 -0.51 4.01 3.88 1djhA1 PRO 323 HA 0.06 0.03 0.59 -0.51 4.44 4.61 1djhA1 PRO 323 HB2 0.03 0.10 -0.05 -0.04 2.28 2.32 1djhA1 PRO 323 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 1djhA1 PRO 323 HG2 0.02 0.00 0.06 -0.04 2.03 2.07 1djhA1 PRO 323 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 1djhA1 PRO 323 HD2 0.02 0.04 0.26 -0.04 3.68 3.96 1djhA1 PRO 323 HD3 0.03 0.20 0.18 -0.04 3.65 4.02 1djhA1 SER 324 H 0.08 0.18 0.17 -0.55 8.46 8.34 1djhA1 SER 324 HA 0.12 0.27 0.85 -0.75 4.49 4.97 1djhA1 SER 324 HB2 0.13 -0.02 -0.28 -0.04 3.95 3.75 1djhA1 SER 324 HB3 0.22 -0.07 -0.14 -0.04 3.93 3.91 1djhA1 SER 325 H 0.11 0.72 0.22 -0.55 8.46 8.97 1djhA1 SER 325 HA 0.08 0.07 0.48 -0.75 4.49 4.37 1djhA1 SER 325 HB2 0.04 0.24 -0.03 -0.04 3.95 4.16 1djhA1 SER 325 HB3 0.03 0.04 -0.17 -0.04 3.93 3.79 1djhA1 THR 326 H 0.07 0.21 0.13 -0.55 8.28 8.14 1djhA1 THR 326 HA 0.22 0.11 0.37 -0.75 4.39 4.33 1djhA1 THR 326 HB 0.01 0.09 0.01 -0.04 4.32 4.39 1djhA1 THR 326 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 1djhA1 GLU 327 H 0.03 0.04 -0.29 -0.55 8.60 7.83 1djhA1 GLU 327 HA -0.05 0.09 0.29 -0.75 4.29 3.87 1djhA1 GLU 327 HB2 -0.01 0.01 0.04 -0.04 2.09 2.09 1djhA1 GLU 327 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.91 1djhA1 GLU 327 HG2 -0.02 0.05 -0.13 -0.04 2.34 2.20 1djhA1 GLU 327 HG3 -0.05 -0.04 -0.10 -0.04 2.34 2.11 1djhA1 ALA 328 H 0.01 0.20 -0.46 -0.55 8.40 7.60 1djhA1 ALA 328 HA -0.07 0.04 0.25 -0.75 4.34 3.81 1djhA1 ALA 328 HB3 -0.13 0.07 -0.08 -0.04 1.41 1.22 1djhA1 TYR 329 H 0.11 0.18 -0.42 -0.55 8.29 7.61 1djhA1 TYR 329 HA -0.09 0.05 0.31 -0.75 4.56 4.07 1djhA1 TYR 329 HB2 -0.07 0.11 0.07 -0.04 3.06 3.13 1djhA1 TYR 329 HB3 -0.08 0.03 -0.16 -0.04 2.98 2.73 1djhA1 TYR 329 HD2 -0.03 0.04 -0.10 -0.04 7.15 7.03 1djhA1 TYR 329 HE2 0.06 -0.06 -0.18 -0.04 6.85 6.63 1djhA1 ILE 330 H -0.03 0.34 -0.12 -0.55 8.25 7.88 1djhA1 ILE 330 HA -0.30 0.10 0.37 -0.75 4.18 3.60 1djhA1 ILE 330 HB -0.21 -0.02 0.16 -0.04 1.89 1.78 1djhA1 ILE 330 HG12 -0.75 0.10 -0.04 -0.04 1.49 0.75 1djhA1 ILE 330 HG13 -0.16 0.00 -0.06 -0.04 1.21 0.95 1djhA1 ILE 330 HG23 -0.73 0.01 -0.15 -0.04 0.93 0.02 1djhA1 ILE 330 HD13 -0.16 -0.04 -0.09 -0.04 0.88 0.54 1djhA1 ARG 331 H -0.09 0.69 -0.05 -0.55 8.46 8.45 1djhA1 ARG 331 HA -0.04 0.01 0.29 -0.75 4.34 3.84 1djhA1 ARG 331 HB2 -0.05 0.12 0.09 -0.04 1.90 2.02 1djhA1 ARG 331 HB3 0.00 0.06 -0.12 -0.04 1.80 1.71 1djhA1 ARG 331 HG2 -0.01 0.04 -0.05 -0.04 1.67 1.61 1djhA1 ARG 331 HG3 -0.02 -0.02 -0.00 -0.04 1.67 1.58 1djhA1 ARG 331 HD2 -0.04 0.03 -0.07 -0.04 3.22 3.10 1djhA1 ARG 331 HD3 -0.03 -0.02 -0.13 -0.04 3.22 3.00 1djhA1 ALA 332 H -0.06 0.42 -0.26 -0.55 8.40 7.95 1djhA1 ALA 332 HA 0.12 0.04 0.30 -0.75 4.34 4.05 1djhA1 ALA 332 HB3 -0.29 0.00 0.00 -0.04 1.41 1.09 1djhA1 LEU 333 H -0.06 0.48 -0.29 -0.55 8.37 7.95 1djhA1 LEU 333 HA -0.04 0.20 0.43 -0.75 4.35 4.19 1djhA1 LEU 333 HB2 -0.02 0.06 0.13 -0.04 1.64 1.77 1djhA1 LEU 333 HB3 0.03 0.11 -0.10 -0.04 1.64 1.64 1djhA1 LEU 333 HG -0.03 -0.10 -0.06 -0.04 1.64 1.41 1djhA1 LEU 333 HD13 0.01 -0.07 -0.24 -0.04 0.93 0.58 1djhA1 LEU 333 HD23 -0.08 0.09 -0.02 -0.04 0.89 0.84 1djhA1 CYS 334 H -0.01 0.53 -0.19 -0.55 8.50 8.28 1djhA1 CYS 334 HA 0.08 0.05 0.44 -0.75 4.58 4.40 1djhA1 CYS 334 HB2 0.00 0.06 0.10 -0.04 2.97 3.09 1djhA1 CYS 334 HB3 0.05 -0.07 0.04 -0.04 2.97 2.95 1djhA1 LYS 335 H 0.08 0.30 -0.48 -0.55 8.42 7.77 1djhA1 LYS 335 HA 0.09 0.12 0.74 -0.75 4.32 4.52 1djhA1 LYS 335 HB2 0.33 0.01 0.07 -0.04 1.87 2.24 1djhA1 LYS 335 HB3 0.19 -0.07 0.14 -0.04 1.79 2.01 1djhA1 LYS 335 HG2 0.06 -0.00 -0.03 -0.04 1.46 1.45 1djhA1 LYS 335 HG3 0.09 0.08 -0.10 -0.04 1.46 1.49 1djhA1 LYS 335 HD2 0.18 -0.06 -0.13 -0.04 1.69 1.64 1djhA1 LYS 335 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.57 1djhA1 LYS 335 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.92 1djhA1 LYS 335 HE3 0.02 -0.09 -0.07 -0.04 2.99 2.82 1djhA1 GLY 336 H 0.08 0.37 -0.61 -0.55 8.43 7.72 1djhA1 GLY 336 HA2 0.07 0.08 0.20 -0.51 4.01 3.85 1djhA1 GLY 336 HA3 0.10 0.11 0.43 -0.51 4.01 4.14 1djhA1 CYS 337 H 0.03 0.44 -0.13 -0.55 8.50 8.29 1djhA1 CYS 337 HA -0.12 -0.06 0.27 -0.75 4.58 3.91 1djhA1 CYS 337 HB2 -0.55 0.05 -0.09 -0.04 2.97 2.33 1djhA1 CYS 337 HB3 -0.29 -0.08 -0.34 -0.04 2.97 2.22 1djhA1 ARG 338 H -0.17 0.40 0.32 -0.55 8.46 8.46 1djhA1 ARG 338 HA -0.04 0.26 0.93 -0.75 4.34 4.74 1djhA1 ARG 338 HB2 -0.24 -0.05 0.15 -0.04 1.90 1.71 1djhA1 ARG 338 HB3 0.00 0.10 0.15 -0.04 1.80 2.02 1djhA1 ARG 338 HG2 -0.14 0.05 0.09 -0.04 1.67 1.63 1djhA1 ARG 338 HG3 -0.35 -0.08 -0.01 -0.04 1.67 1.19 1djhA1 ARG 338 HD2 0.30 0.06 -0.02 -0.04 3.22 3.51 1djhA1 ARG 338 HD3 0.23 0.12 -0.13 -0.04 3.22 3.41 1djhA1 CYS 339 H -0.12 0.41 0.32 -0.55 8.50 8.56 1djhA1 CYS 339 HA -0.00 0.26 1.12 -0.75 4.58 5.20 1djhA1 CYS 339 HB2 -0.03 0.14 0.21 -0.04 2.97 3.24 1djhA1 CYS 339 HB3 0.01 -0.12 0.01 -0.04 2.97 2.82 1djhA1 LEU 340 H 0.01 0.71 0.35 -0.55 8.37 8.89 1djhA1 LEU 340 HA -0.06 0.14 0.94 -0.75 4.35 4.61 1djhA1 LEU 340 HB2 0.11 -0.04 -0.09 -0.04 1.64 1.57 1djhA1 LEU 340 HB3 0.14 -0.12 -0.02 -0.04 1.64 1.60 1djhA1 LEU 340 HG -0.02 0.16 -0.25 -0.04 1.64 1.49 1djhA1 LEU 340 HD13 0.07 0.01 -0.15 -0.04 0.93 0.81 1djhA1 LEU 340 HD23 -0.12 0.04 -0.48 -0.04 0.89 0.29 1djhA1 GLU 341 H 0.04 0.07 0.15 -0.55 8.60 8.31 1djhA1 GLU 341 HA 0.10 0.33 1.25 -0.75 4.29 5.21 1djhA1 GLU 341 HB2 -0.04 -0.34 0.16 -0.04 2.09 1.83 1djhA1 GLU 341 HB3 0.08 -0.00 -0.07 -0.04 1.99 1.95 1djhA1 GLU 341 HG2 0.06 0.08 -0.06 -0.04 2.34 2.38 1djhA1 GLU 341 HG3 0.03 0.18 -0.29 -0.04 2.34 2.22 1djhA1 LEU 342 H 0.13 0.97 0.34 -0.55 8.37 9.26 1djhA1 LEU 342 HA 0.30 0.07 0.93 -0.75 4.35 4.89 1djhA1 LEU 342 HB2 0.13 0.07 0.11 -0.04 1.64 1.91 1djhA1 LEU 342 HB3 0.15 -0.04 -0.10 -0.04 1.64 1.61 1djhA1 LEU 342 HG 0.04 -0.00 -0.23 -0.04 1.64 1.41 1djhA1 LEU 342 HD13 0.10 -0.04 -0.43 -0.04 0.93 0.51 1djhA1 LEU 342 HD23 -0.16 0.01 -0.16 -0.04 0.89 0.54 1djhA1 ASP 343 H -0.02 0.16 0.09 -0.55 8.40 8.08 1djhA1 ASP 343 HA 0.06 0.17 0.98 -0.75 4.63 5.08 1djhA1 ASP 343 HB2 -0.08 0.07 0.27 -0.04 2.71 2.93 1djhA1 ASP 343 HB3 0.32 0.00 0.15 -0.04 2.70 3.13 1djhA1 CYS 344 H -0.12 0.71 0.33 -0.55 8.50 8.87 1djhA1 CYS 344 HA 0.08 0.38 1.13 -0.75 4.58 5.42 1djhA1 CYS 344 HB2 -0.20 -0.14 0.04 -0.04 2.97 2.63 1djhA1 CYS 344 HB3 -0.09 0.02 -0.00 -0.04 2.97 2.86 1djhA1 TRP 345 H 0.26 0.73 0.34 -0.55 7.97 8.74 1djhA1 TRP 345 HA 0.04 0.14 0.74 -0.75 4.62 4.79 1djhA1 TRP 345 HB2 0.21 0.00 -0.10 -0.04 3.23 3.30 1djhA1 TRP 345 HB3 0.09 0.04 0.01 -0.04 3.23 3.33 1djhA1 TRP 345 HD1 -0.11 0.14 -0.21 -0.04 7.22 7.00 1djhA1 TRP 345 HE1 -0.37 0.02 -0.10 -0.04 10.20 9.70 1djhA1 TRP 345 HE3 -0.08 0.01 0.05 -0.04 7.59 7.53 1djhA1 TRP 345 HZ2 -0.89 -0.02 -0.01 -0.04 7.44 6.48 1djhA1 TRP 345 HZ3 -0.31 0.02 0.03 -0.04 7.13 6.82 1djhA1 TRP 345 HH2 -1.10 0.02 -0.02 -0.04 7.19 6.05 1djhA1 ASP 346 H 0.21 0.21 0.15 -0.55 8.40 8.42 1djhA1 ASP 346 HA 0.04 -0.04 0.41 -0.75 4.63 4.29 1djhA1 ASP 346 HB2 0.11 0.07 0.18 -0.04 2.71 3.02 1djhA1 ASP 346 HB3 0.05 0.08 -0.03 -0.04 2.70 2.76 1djhA1 GLY 347 H 0.04 0.07 0.02 -0.55 8.43 8.02 1djhA1 GLY 347 HA2 0.02 0.19 0.90 -0.51 4.01 4.61 1djhA1 GLY 347 HA3 0.04 0.24 0.35 -0.51 4.01 4.12 1djhA1 PRO 348 HA -0.00 0.00 0.45 -0.51 4.44 4.38 1djhA1 PRO 348 HB2 -0.01 0.06 -0.05 -0.04 2.28 2.24 1djhA1 PRO 348 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 1djhA1 PRO 348 HG2 -0.02 0.05 0.06 -0.04 2.03 2.09 1djhA1 PRO 348 HG3 -0.03 0.06 0.07 -0.04 2.03 2.09 1djhA1 PRO 348 HD2 -0.02 0.13 0.21 -0.04 3.68 3.96 1djhA1 PRO 348 HD3 -0.03 0.15 0.13 -0.04 3.65 3.86 1djhA1 ASN 349 H 0.00 0.12 0.18 -0.55 8.53 8.29 1djhA1 ASN 349 HA 0.01 0.02 0.32 -0.75 4.76 4.35 1djhA1 ASN 349 HB2 0.01 -0.03 -0.05 -0.04 2.88 2.77 1djhA1 ASN 349 HB3 0.01 0.15 -0.04 -0.04 2.79 2.87 1djhA1 ASN 349 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 1djhA1 ASN 349 HD22 0.00 -0.03 0.03 -0.04 7.74 7.71 1djhA1 GLN 350 H 0.01 0.09 -0.15 -0.55 8.47 7.87 1djhA1 GLN 350 HA 0.01 -0.07 0.24 -0.75 4.36 3.79 1djhA1 GLN 350 HB2 0.00 -0.04 -0.38 -0.04 2.15 1.69 1djhA1 GLN 350 HB3 0.00 0.08 0.20 -0.04 2.02 2.27 1djhA1 GLN 350 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.36 1djhA1 GLN 350 HG3 -0.01 -0.05 -0.01 -0.04 2.39 2.27 1djhA1 GLN 350 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 1djhA1 GLN 350 HE22 -0.01 -0.05 -0.03 -0.04 7.69 7.56 1djhA1 GLU 351 H 0.03 0.38 -0.62 -0.55 8.60 7.85 1djhA1 GLU 351 HA 0.10 0.19 0.90 -0.75 4.29 4.73 1djhA1 GLU 351 HB2 0.04 0.23 0.02 -0.04 2.09 2.34 1djhA1 GLU 351 HB3 0.06 -0.08 -0.03 -0.04 1.99 1.89 1djhA1 GLU 351 HG2 0.07 0.18 -0.16 -0.04 2.34 2.38 1djhA1 GLU 351 HG3 0.06 -0.07 -0.03 -0.04 2.34 2.26 1djhA1 PRO 352 HA 0.03 0.03 0.54 -0.51 4.44 4.52 1djhA1 PRO 352 HB2 -0.16 -0.04 -0.02 -0.04 2.28 2.03 1djhA1 PRO 352 HB3 -0.17 0.03 -0.01 -0.04 2.02 1.83 1djhA1 PRO 352 HG2 -0.21 0.04 0.01 -0.04 2.03 1.83 1djhA1 PRO 352 HG3 -0.11 0.03 0.04 -0.04 2.03 1.95 1djhA1 PRO 352 HD2 0.18 0.04 0.17 -0.04 3.68 4.03 1djhA1 PRO 352 HD3 0.06 0.29 0.14 -0.04 3.65 4.10 1djhA1 ILE 353 H 0.13 0.74 0.32 -0.55 8.25 8.89 1djhA1 ILE 353 HA 0.12 0.07 1.20 -0.75 4.18 4.82 1djhA1 ILE 353 HB 0.09 0.03 0.16 -0.04 1.89 2.12 1djhA1 ILE 353 HG12 0.13 0.04 -0.33 -0.04 1.49 1.30 1djhA1 ILE 353 HG13 0.31 -0.11 -0.21 -0.04 1.21 1.16 1djhA1 ILE 353 HG23 0.03 0.01 -0.10 -0.04 0.93 0.82 1djhA1 ILE 353 HD13 -0.10 -0.00 -0.10 -0.04 0.88 0.64 1djhA1 ILE 354 H 0.12 0.64 0.33 -0.55 8.25 8.79 1djhA1 ILE 354 HA 0.17 0.46 1.03 -0.75 4.18 5.08 1djhA1 ILE 354 HB 0.06 -0.07 -0.10 -0.04 1.89 1.74 1djhA1 ILE 354 HG12 0.14 0.09 -0.30 -0.04 1.49 1.38 1djhA1 ILE 354 HG13 0.20 -0.12 -0.56 -0.04 1.21 0.69 1djhA1 ILE 354 HG23 -0.29 -0.01 -0.10 -0.04 0.93 0.49 1djhA1 ILE 354 HD13 0.06 -0.00 -0.16 -0.04 0.88 0.73 1djhA1 TYR 355 H -0.05 0.63 0.30 -0.55 8.29 8.62 1djhA1 TYR 355 HA -0.19 0.08 0.19 -0.75 4.56 3.89 1djhA1 TYR 355 HB2 -0.03 0.21 -0.01 -0.04 3.06 3.18 1djhA1 TYR 355 HB3 -0.07 0.08 0.06 -0.04 2.98 3.00 1djhA1 TYR 355 HD2 -0.10 0.00 -0.31 -0.04 7.15 6.70 1djhA1 TYR 355 HE2 -0.53 0.02 -0.12 -0.04 6.85 6.18 1djhA1 HIS 356 H 0.23 0.23 -0.01 -0.55 8.41 8.32 1djhA1 HIS 356 HA 0.05 0.03 0.69 -0.75 4.63 4.64 1djhA1 HIS 356 HB2 0.23 -0.02 0.05 -0.04 3.26 3.48 1djhA1 HIS 356 HB3 0.07 -0.03 0.13 -0.04 3.20 3.33 1djhA1 HIS 356 HD2 0.12 -0.10 0.03 -0.04 6.97 6.98 1djhA1 HIS 356 HE1 0.08 -0.08 -0.01 -0.04 7.75 7.69 1djhA1 GLY 357 H -0.06 0.14 0.14 -0.55 8.43 8.10 1djhA1 GLY 357 HA2 -1.80 -0.03 0.25 -0.51 4.01 1.93 1djhA1 GLY 357 HA3 -0.48 0.02 0.28 -0.51 4.01 3.33 1djhA1 TYR 358 H -0.97 0.08 0.16 -0.55 8.29 7.02 1djhA1 TYR 358 HA -0.18 -0.01 0.36 -0.75 4.56 3.97 1djhA1 TYR 358 HB2 -0.14 0.16 0.10 -0.04 3.06 3.14 1djhA1 TYR 358 HB3 -0.07 -0.03 0.19 -0.04 2.98 3.02 1djhA1 TYR 358 HD2 -0.07 0.08 -0.12 -0.04 7.15 6.99 1djhA1 TYR 358 HE2 0.09 0.00 -0.04 -0.04 6.85 6.86 1djhA1 THR 359 H -0.10 0.23 -0.03 -0.55 8.28 7.84 1djhA1 THR 359 HA 0.21 0.16 0.95 -0.75 4.39 4.96 1djhA1 THR 359 HB 0.15 -0.01 0.37 -0.04 4.32 4.78 1djhA1 THR 359 HG23 -0.24 0.10 -0.19 -0.04 1.22 0.85 1djhA1 PHE 360 H 0.38 0.63 0.33 -0.55 8.34 9.12 1djhA1 PHE 360 HA 0.00 0.14 0.81 -0.75 4.62 4.82 1djhA1 PHE 360 HB2 0.02 0.06 0.21 -0.04 3.15 3.40 1djhA1 PHE 360 HB3 0.01 -0.04 0.23 -0.04 3.06 3.22 1djhA1 PHE 360 HD2 -0.00 -0.09 -0.18 -0.04 7.28 6.97 1djhA1 PHE 360 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.27 1djhA1 PHE 360 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.22 1djhA1 THR 361 H 0.22 0.03 -0.33 -0.55 8.28 7.66 1djhA1 THR 361 HA 0.15 0.12 0.21 -0.75 4.39 4.11 1djhA1 THR 361 HB 0.21 0.10 -0.11 -0.04 4.32 4.47 1djhA1 THR 361 HG23 0.21 -0.03 -0.35 -0.04 1.22 1.01 1djhA1 SER 362 H 0.09 0.32 0.12 -0.55 8.46 8.44 1djhA1 SER 362 HA -0.01 0.08 0.43 -0.75 4.49 4.24 1djhA1 SER 362 HB2 0.01 -0.01 0.20 -0.04 3.95 4.11 1djhA1 SER 362 HB3 0.04 0.06 0.14 -0.04 3.93 4.14 1djhA1 LYS 363 H -0.03 0.10 0.20 -0.55 8.42 8.13 1djhA1 LYS 363 HA 0.06 0.36 1.07 -0.75 4.32 5.05 1djhA1 LYS 363 HB2 -0.11 -0.06 0.04 -0.04 1.87 1.70 1djhA1 LYS 363 HB3 -0.08 -0.03 0.05 -0.04 1.79 1.69 1djhA1 LYS 363 HG2 -0.68 -0.01 -0.15 -0.04 1.46 0.58 1djhA1 LYS 363 HG3 -0.35 0.11 -0.28 -0.04 1.46 0.90 1djhA1 LYS 363 HD2 -0.29 -0.02 -0.03 -0.04 1.69 1.31 1djhA1 LYS 363 HD3 -0.30 -0.04 -0.04 -0.04 1.68 1.26 1djhA1 LYS 363 HE2 -1.23 -0.03 -0.10 -0.04 2.99 1.60 1djhA1 LYS 363 HE3 -0.80 0.10 -0.07 -0.04 2.99 2.18 1djhA1 ILE 364 H 0.06 0.49 0.36 -0.55 8.25 8.61 1djhA1 ILE 364 HA 0.02 0.13 0.69 -0.75 4.18 4.27 1djhA1 ILE 364 HB 0.05 -0.08 0.04 -0.04 1.89 1.86 1djhA1 ILE 364 HG12 0.11 0.11 -0.20 -0.04 1.49 1.46 1djhA1 ILE 364 HG13 0.08 -0.08 -0.16 -0.04 1.21 1.00 1djhA1 ILE 364 HG23 0.07 -0.03 -0.43 -0.04 0.93 0.50 1djhA1 ILE 364 HD13 0.19 -0.02 -0.25 -0.04 0.88 0.76 1djhA1 LEU 365 H 0.01 0.14 0.15 -0.55 8.37 8.13 1djhA1 LEU 365 HA 0.06 0.28 0.91 -0.75 4.35 4.84 1djhA1 LEU 365 HB2 -0.02 -0.10 0.14 -0.04 1.64 1.62 1djhA1 LEU 365 HB3 -0.00 -0.06 0.03 -0.04 1.64 1.57 1djhA1 LEU 365 HG 0.01 -0.02 -0.00 -0.04 1.64 1.59 1djhA1 LEU 365 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 1djhA1 LEU 365 HD23 0.03 0.03 -0.08 -0.04 0.89 0.83 1djhA1 PHE 366 H 0.18 0.75 0.24 -0.55 8.34 8.97 1djhA1 PHE 366 HA -0.06 0.06 0.24 -0.75 4.62 4.10 1djhA1 PHE 366 HB2 -0.00 0.03 -0.20 -0.04 3.15 2.93 1djhA1 PHE 366 HB3 -0.02 0.04 0.08 -0.04 3.06 3.12 1djhA1 PHE 366 HD2 -0.01 -0.01 -0.16 -0.04 7.28 7.06 1djhA1 PHE 366 HE2 0.03 0.08 -0.06 -0.04 7.38 7.38 1djhA1 PHE 366 HZ 0.00 0.08 -0.10 -0.04 7.32 7.25 1djhA1 CYS 367 H -0.04 0.14 -0.15 -0.55 8.50 7.90 1djhA1 CYS 367 HA -0.33 0.13 0.28 -0.75 4.58 3.90 1djhA1 CYS 367 HB2 -0.35 0.08 -0.01 -0.04 2.97 2.66 1djhA1 CYS 367 HB3 -1.03 0.04 0.06 -0.04 2.97 2.00 1djhA1 ASP 368 H -0.10 0.03 -0.24 -0.55 8.40 7.54 1djhA1 ASP 368 HA -0.08 0.09 0.36 -0.75 4.63 4.24 1djhA1 ASP 368 HB2 -0.05 0.03 0.12 -0.04 2.71 2.78 1djhA1 ASP 368 HB3 -0.04 0.01 0.03 -0.04 2.70 2.66 1djhA1 VAL 369 H -0.18 0.50 -0.36 -0.55 8.24 7.65 1djhA1 VAL 369 HA -0.25 -0.04 0.32 -0.75 4.13 3.41 1djhA1 VAL 369 HB -0.36 0.17 0.11 -0.04 2.12 1.99 1djhA1 VAL 369 HG13 -0.85 -0.00 -0.23 -0.04 0.97 -0.15 1djhA1 VAL 369 HG23 -0.12 -0.01 -0.13 -0.04 0.95 0.65 1djhA1 LEU 370 H -0.39 0.49 -0.13 -0.55 8.37 7.79 1djhA1 LEU 370 HA -0.29 0.02 0.26 -0.75 4.35 3.59 1djhA1 LEU 370 HB2 -0.27 0.09 0.09 -0.04 1.64 1.51 1djhA1 LEU 370 HB3 -0.18 0.02 -0.07 -0.04 1.64 1.38 1djhA1 LEU 370 HG -0.95 0.08 -0.07 -0.04 1.64 0.65 1djhA1 LEU 370 HD13 -0.12 -0.01 -0.20 -0.04 0.93 0.56 1djhA1 LEU 370 HD23 -0.39 -0.01 -0.10 -0.04 0.89 0.35 1djhA1 ARG 371 H -0.14 0.38 -0.32 -0.55 8.46 7.82 1djhA1 ARG 371 HA -0.05 0.12 0.48 -0.75 4.34 4.13 1djhA1 ARG 371 HB2 -0.05 0.02 0.13 -0.04 1.90 1.97 1djhA1 ARG 371 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.75 1djhA1 ARG 371 HG2 -0.04 0.05 -0.01 -0.04 1.67 1.63 1djhA1 ARG 371 HG3 -0.08 0.11 0.00 -0.04 1.67 1.66 1djhA1 ARG 371 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.16 1djhA1 ARG 371 HD3 -0.04 -0.07 -0.08 -0.04 3.22 2.99 1djhA1 ALA 372 H -0.08 0.44 -0.07 -0.55 8.40 8.15 1djhA1 ALA 372 HA 0.11 0.02 0.34 -0.75 4.34 4.05 1djhA1 ALA 372 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 1djhA1 ILE 373 H -0.13 0.47 -0.23 -0.55 8.25 7.81 1djhA1 ILE 373 HA -0.03 0.06 0.26 -0.75 4.18 3.71 1djhA1 ILE 373 HB -0.16 0.05 0.04 -0.04 1.89 1.78 1djhA1 ILE 373 HG12 -0.08 0.05 -0.12 -0.04 1.49 1.30 1djhA1 ILE 373 HG13 -0.26 -0.03 -0.09 -0.04 1.21 0.79 1djhA1 ILE 373 HG23 -0.10 0.02 -0.22 -0.04 0.93 0.58 1djhA1 ILE 373 HD13 -0.33 -0.04 -0.22 -0.04 0.88 0.26 1djhA1 ARG 374 H -0.06 0.52 -0.21 -0.55 8.46 8.15 1djhA1 ARG 374 HA -0.03 0.04 0.38 -0.75 4.34 3.97 1djhA1 ARG 374 HB2 -0.03 -0.01 0.06 -0.04 1.90 1.88 1djhA1 ARG 374 HB3 -0.03 0.07 0.20 -0.04 1.80 2.00 1djhA1 ARG 374 HG2 -0.00 -0.03 -0.22 -0.04 1.67 1.38 1djhA1 ARG 374 HG3 0.01 0.04 0.03 -0.04 1.67 1.72 1djhA1 ARG 374 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 1djhA1 ARG 374 HD3 -0.01 0.09 -0.01 -0.04 3.22 3.25 1djhA1 ASP 375 H 0.02 0.58 -0.19 -0.55 8.40 8.26 1djhA1 ASP 375 HA -0.08 0.05 0.45 -0.75 4.63 4.30 1djhA1 ASP 375 HB2 0.12 0.04 0.09 -0.04 2.71 2.92 1djhA1 ASP 375 HB3 -0.25 -0.08 0.04 -0.04 2.70 2.37 1djhA1 TYR 376 H 0.10 0.36 -0.35 -0.55 8.29 7.85 1djhA1 TYR 376 HA -0.02 0.20 1.14 -0.75 4.56 5.12 1djhA1 TYR 376 HB2 -0.04 0.07 -0.01 -0.04 3.06 3.04 1djhA1 TYR 376 HB3 -0.03 -0.01 0.04 -0.04 2.98 2.94 1djhA1 TYR 376 HD2 -0.01 0.13 -0.03 -0.04 7.15 7.20 1djhA1 TYR 376 HE2 0.00 -0.05 -0.05 -0.04 6.85 6.71 1djhA1 ALA 377 H -0.10 0.54 0.05 -0.55 8.40 8.35 1djhA1 ALA 377 HA -0.26 0.00 0.37 -0.75 4.34 3.69 1djhA1 ALA 377 HB3 -0.69 0.01 0.05 -0.04 1.41 0.74 1djhA1 PHE 378 H -0.08 0.03 -0.41 -0.55 8.34 7.34 1djhA1 PHE 378 HA 0.02 0.46 1.20 -0.75 4.62 5.55 1djhA1 PHE 378 HB2 -0.02 -0.11 0.03 -0.04 3.15 3.00 1djhA1 PHE 378 HB3 -0.03 0.05 0.21 -0.04 3.06 3.26 1djhA1 PHE 378 HD2 -0.01 0.10 -0.10 -0.04 7.28 7.22 1djhA1 PHE 378 HE2 0.01 0.04 -0.24 -0.04 7.38 7.15 1djhA1 PHE 378 HZ 0.01 0.03 -0.63 -0.04 7.32 6.69 1djhA1 LYS 379 H 0.05 0.43 -0.15 -0.55 8.42 8.20 1djhA1 LYS 379 HA 0.05 0.00 0.41 -0.75 4.32 4.02 1djhA1 LYS 379 HB2 -0.01 -0.05 0.13 -0.04 1.87 1.91 1djhA1 LYS 379 HB3 0.12 0.14 0.15 -0.04 1.79 2.15 1djhA1 LYS 379 HG2 0.11 0.06 -0.17 -0.04 1.46 1.42 1djhA1 LYS 379 HG3 0.06 0.01 -0.08 -0.04 1.46 1.41 1djhA1 LYS 379 HD2 0.02 -0.04 0.03 -0.04 1.69 1.67 1djhA1 LYS 379 HD3 0.22 -0.04 -0.00 -0.04 1.68 1.82 1djhA1 LYS 379 HE2 0.06 0.04 -0.00 -0.04 2.99 3.04 1djhA1 LYS 379 HE3 0.06 -0.09 0.01 -0.04 2.99 2.93 1djhA1 ALA 380 H 0.08 0.18 -0.18 -0.55 8.40 7.94 1djhA1 ALA 380 HA 0.08 0.14 0.91 -0.75 4.34 4.71 1djhA1 ALA 380 HB3 0.08 0.03 0.07 -0.04 1.41 1.55 1djhA1 SER 381 H 0.14 0.21 -0.11 -0.55 8.46 8.15 1djhA1 SER 381 HA 0.12 0.06 0.63 -0.75 4.49 4.55 1djhA1 SER 381 HB2 0.18 0.16 0.06 -0.04 3.95 4.31 1djhA1 SER 381 HB3 0.18 0.04 -0.05 -0.04 3.93 4.06 1djhA1 PRO 382 HA -0.10 0.16 0.71 -0.51 4.44 4.70 1djhA1 PRO 382 HB2 -0.45 -0.04 0.03 -0.04 2.28 1.77 1djhA1 PRO 382 HB3 -0.22 0.01 0.08 -0.04 2.02 1.86 1djhA1 PRO 382 HG2 -1.17 0.01 0.03 -0.04 2.03 0.86 1djhA1 PRO 382 HG3 -0.31 -0.02 0.07 -0.04 2.03 1.72 1djhA1 PRO 382 HD2 0.07 0.14 0.30 -0.04 3.68 4.16 1djhA1 PRO 382 HD3 -0.01 0.16 0.13 -0.04 3.65 3.89 1djhA1 TYR 383 H 0.06 0.12 -0.01 -0.55 8.29 7.90 1djhA1 TYR 383 HA -0.06 0.06 0.61 -0.75 4.56 4.42 1djhA1 TYR 383 HB2 0.16 0.18 0.07 -0.04 3.06 3.43 1djhA1 TYR 383 HB3 -0.38 0.01 0.03 -0.04 2.98 2.59 1djhA1 TYR 383 HD2 -0.11 0.15 -0.01 -0.04 7.15 7.14 1djhA1 TYR 383 HE2 -0.08 -0.04 -0.08 -0.04 6.85 6.60 1djhA1 PRO 384 HA 0.34 0.27 0.48 -0.51 4.44 5.02 1djhA1 PRO 384 HB2 0.15 -0.08 -0.16 -0.04 2.28 2.15 1djhA1 PRO 384 HB3 0.10 0.16 0.08 -0.04 2.02 2.32 1djhA1 PRO 384 HG2 -0.08 -0.04 -0.05 -0.04 2.03 1.83 1djhA1 PRO 384 HG3 -0.06 -0.06 -0.04 -0.04 2.03 1.83 1djhA1 PRO 384 HD2 -0.21 -0.00 0.09 -0.04 3.68 3.52 1djhA1 PRO 384 HD3 0.04 0.23 0.03 -0.04 3.65 3.90 1djhA1 VAL 385 H 0.20 0.43 0.39 -0.55 8.24 8.71 1djhA1 VAL 385 HA 0.08 0.30 0.97 -0.75 4.13 4.72 1djhA1 VAL 385 HB -0.07 -0.08 0.17 -0.04 2.12 2.10 1djhA1 VAL 385 HG13 -0.04 -0.04 -0.20 -0.04 0.97 0.65 1djhA1 VAL 385 HG23 -0.20 0.04 0.07 -0.04 0.95 0.81 1djhA1 ILE 386 H 0.05 0.70 0.36 -0.55 8.25 8.81 1djhA1 ILE 386 HA 0.09 0.25 1.12 -0.75 4.18 4.88 1djhA1 ILE 386 HB 0.07 -0.08 0.08 -0.04 1.89 1.92 1djhA1 ILE 386 HG12 0.13 0.01 -0.27 -0.04 1.49 1.33 1djhA1 ILE 386 HG13 0.14 0.11 -0.33 -0.04 1.21 1.09 1djhA1 ILE 386 HG23 0.10 -0.03 -0.30 -0.04 0.93 0.65 1djhA1 ILE 386 HD13 0.14 -0.02 -0.19 -0.04 0.88 0.77 1djhA1 LEU 387 H 0.06 0.82 0.37 -0.55 8.37 9.07 1djhA1 LEU 387 HA 0.05 0.16 1.00 -0.75 4.35 4.80 1djhA1 LEU 387 HB2 0.04 -0.03 0.07 -0.04 1.64 1.67 1djhA1 LEU 387 HB3 0.03 -0.08 -0.11 -0.04 1.64 1.44 1djhA1 LEU 387 HG 0.01 0.09 -0.21 -0.04 1.64 1.49 1djhA1 LEU 387 HD13 -0.05 -0.02 -0.15 -0.04 0.93 0.68 1djhA1 LEU 387 HD23 -0.01 0.03 -0.27 -0.04 0.89 0.60 1djhA1 SER 388 H 0.06 0.73 0.35 -0.55 8.46 9.06 1djhA1 SER 388 HA 0.05 0.20 0.81 -0.75 4.49 4.80 1djhA1 SER 388 HB2 0.06 0.23 0.23 -0.04 3.95 4.43 1djhA1 SER 388 HB3 0.06 -0.15 -0.02 -0.04 3.93 3.78 1djhA1 LEU 389 H 0.03 0.77 0.37 -0.55 8.37 9.00 1djhA1 LEU 389 HA 0.05 0.20 1.01 -0.75 4.35 4.86 1djhA1 LEU 389 HB2 -0.00 0.00 0.15 -0.04 1.64 1.75 1djhA1 LEU 389 HB3 0.01 -0.08 -0.04 -0.04 1.64 1.48 1djhA1 LEU 389 HG 0.06 0.13 -0.13 -0.04 1.64 1.66 1djhA1 LEU 389 HD13 0.07 -0.00 -0.09 -0.04 0.93 0.86 1djhA1 LEU 389 HD23 0.16 -0.00 -0.19 -0.04 0.89 0.81 1djhA1 GLU 390 H -0.01 0.78 0.38 -0.55 8.60 9.20 1djhA1 GLU 390 HA -0.13 0.12 0.83 -0.75 4.29 4.35 1djhA1 GLU 390 HB2 0.02 0.03 0.03 -0.04 2.09 2.14 1djhA1 GLU 390 HB3 0.00 -0.13 0.30 -0.04 1.99 2.11 1djhA1 GLU 390 HG2 -0.15 0.02 -0.01 -0.04 2.34 2.16 1djhA1 GLU 390 HG3 -0.02 0.04 0.01 -0.04 2.34 2.33 1djhA1 ASN 391 H -0.30 0.23 0.08 -0.55 8.53 8.00 1djhA1 ASN 391 HA -0.35 0.10 1.00 -0.75 4.76 4.75 1djhA1 ASN 391 HB2 -0.17 0.04 -0.04 -0.04 2.88 2.67 1djhA1 ASN 391 HB3 -0.22 0.04 0.17 -0.04 2.79 2.75 1djhA1 ASN 391 HD21 -0.13 -0.03 0.00 -0.04 7.03 6.83 1djhA1 ASN 391 HD22 -0.12 0.05 0.00 -0.04 7.74 7.63 1djhA1 HIS 392 H -0.54 0.67 0.29 -0.55 8.41 8.28 1djhA1 HIS 392 HA -0.39 0.19 0.84 -0.75 4.63 4.52 1djhA1 HIS 392 HB2 -1.89 0.15 0.16 -0.04 3.26 1.64 1djhA1 HIS 392 HB3 -1.12 -0.07 0.21 -0.04 3.20 2.18 1djhA1 HIS 392 HD2 -0.30 0.01 -0.02 -0.04 6.97 6.62 1djhA1 HIS 392 HE1 -0.05 -0.02 -0.09 -0.04 7.75 7.55 1djhA1 CYS 393 H -0.24 0.09 -0.15 -0.55 8.50 7.66 1djhA1 CYS 393 HA -0.06 0.03 0.83 -0.75 4.58 4.62 1djhA1 CYS 393 HB2 -0.17 0.03 -0.05 -0.04 2.97 2.74 1djhA1 CYS 393 HB3 -0.11 -0.00 -0.20 -0.04 2.97 2.62 1djhA1 SER 394 H -0.02 0.02 0.17 -0.55 8.46 8.09 1djhA1 SER 394 HA -0.02 0.21 0.42 -0.75 4.49 4.35 1djhA1 SER 394 HB2 -0.01 0.03 0.17 -0.04 3.95 4.11 1djhA1 SER 394 HB3 0.00 0.11 0.18 -0.04 3.93 4.18 1djhA1 LEU 395 H -0.03 0.20 0.16 -0.55 8.37 8.15 1djhA1 LEU 395 HA -0.05 0.15 0.34 -0.75 4.35 4.04 1djhA1 LEU 395 HB2 -0.02 -0.05 0.15 -0.04 1.64 1.67 1djhA1 LEU 395 HB3 -0.03 0.03 -0.01 -0.04 1.64 1.59 1djhA1 LEU 395 HG -0.02 0.01 0.05 -0.04 1.64 1.64 1djhA1 LEU 395 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.86 1djhA1 LEU 395 HD23 -0.04 0.02 -0.21 -0.04 0.89 0.62 1djhA1 GLU 396 H -0.03 0.08 -0.08 -0.55 8.60 8.03 1djhA1 GLU 396 HA -0.04 0.15 0.43 -0.75 4.29 4.08 1djhA1 GLU 396 HB2 -0.02 0.05 0.10 -0.04 2.09 2.18 1djhA1 GLU 396 HB3 -0.02 -0.09 0.08 -0.04 1.99 1.92 1djhA1 GLU 396 HG2 -0.02 0.04 -0.01 -0.04 2.34 2.32 1djhA1 GLU 396 HG3 -0.03 0.02 -0.18 -0.04 2.34 2.12 1djhA1 GLN 397 H -0.04 0.04 -0.21 -0.55 8.47 7.72 1djhA1 GLN 397 HA -0.06 0.13 0.40 -0.75 4.36 4.08 1djhA1 GLN 397 HB2 -0.05 -0.07 0.05 -0.04 2.15 2.04 1djhA1 GLN 397 HB3 -0.06 0.04 -0.01 -0.04 2.02 1.95 1djhA1 GLN 397 HG2 -0.02 0.11 -0.07 -0.04 2.40 2.38 1djhA1 GLN 397 HG3 -0.01 -0.04 0.02 -0.04 2.39 2.32 1djhA1 GLN 397 HE21 0.02 0.60 0.09 -0.04 6.97 7.64 1djhA1 GLN 397 HE22 0.01 -0.03 0.01 -0.04 7.69 7.63 1djhA1 GLN 398 H -0.08 0.49 -0.53 -0.55 8.47 7.81 1djhA1 GLN 398 HA -0.15 0.01 0.32 -0.75 4.36 3.78 1djhA1 GLN 398 HB2 -0.07 0.19 0.17 -0.04 2.15 2.39 1djhA1 GLN 398 HB3 -0.09 -0.09 0.01 -0.04 2.02 1.81 1djhA1 GLN 398 HG2 -0.13 -0.13 -0.04 -0.04 2.40 2.06 1djhA1 GLN 398 HG3 -0.09 0.44 -0.28 -0.04 2.39 2.41 1djhA1 GLN 398 HE21 -0.07 0.49 0.12 -0.04 6.97 7.47 1djhA1 GLN 398 HE22 -0.09 0.60 -0.02 -0.04 7.69 8.14 1djhA1 ARG 399 H -0.07 0.50 -0.18 -0.55 8.46 8.16 1djhA1 ARG 399 HA -0.06 -0.05 0.40 -0.75 4.34 3.88 1djhA1 ARG 399 HB2 -0.05 0.21 0.32 -0.04 1.90 2.34 1djhA1 ARG 399 HB3 -0.05 -0.02 0.01 -0.04 1.80 1.70 1djhA1 ARG 399 HG2 -0.04 -0.02 0.06 -0.04 1.67 1.64 1djhA1 ARG 399 HG3 -0.04 -0.06 0.07 -0.04 1.67 1.60 1djhA1 ARG 399 HD2 -0.03 -0.01 0.04 -0.04 3.22 3.17 1djhA1 ARG 399 HD3 -0.03 0.01 0.02 -0.04 3.22 3.18 1djhA1 VAL 400 H -0.08 0.32 -0.21 -0.55 8.24 7.72 1djhA1 VAL 400 HA -0.16 0.02 0.39 -0.75 4.13 3.63 1djhA1 VAL 400 HB -0.08 0.08 0.21 -0.04 2.12 2.29 1djhA1 VAL 400 HG13 -0.08 0.02 -0.00 -0.04 0.97 0.87 1djhA1 VAL 400 HG23 -0.06 0.07 0.06 -0.04 0.95 0.97 1djhA1 MET 401 H -0.16 0.59 -0.13 -0.55 8.47 8.22 1djhA1 MET 401 HA -0.11 -0.05 0.33 -0.75 4.52 3.94 1djhA1 MET 401 HB2 -0.22 0.19 0.20 -0.04 2.15 2.28 1djhA1 MET 401 HB3 -0.37 -0.01 -0.03 -0.04 2.03 1.58 1djhA1 MET 401 HG2 -1.42 -0.06 -0.02 -0.04 2.63 1.09 1djhA1 MET 401 HG3 -0.42 0.15 0.04 -0.04 2.56 2.29 1djhA1 MET 401 HE3 -0.38 -0.00 -0.07 -0.04 2.10 1.61 1djhA1 ALA 402 H -0.06 0.54 -0.15 -0.55 8.40 8.18 1djhA1 ALA 402 HA 0.04 0.04 0.29 -0.75 4.34 3.95 1djhA1 ALA 402 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.37 1djhA1 ARG 403 H -0.06 0.43 -0.31 -0.55 8.46 7.97 1djhA1 ARG 403 HA -0.02 0.02 0.40 -0.75 4.34 3.99 1djhA1 ARG 403 HB2 -0.19 0.15 0.24 -0.04 1.90 2.05 1djhA1 ARG 403 HB3 -0.14 -0.05 -0.01 -0.04 1.80 1.56 1djhA1 ARG 403 HG2 -0.05 -0.02 0.03 -0.04 1.67 1.58 1djhA1 ARG 403 HG3 -0.06 0.02 0.02 -0.04 1.67 1.61 1djhA1 ARG 403 HD2 -0.13 -0.01 -0.02 -0.04 3.22 3.02 1djhA1 ARG 403 HD3 -0.07 -0.02 -0.01 -0.04 3.22 3.07 1djhA1 HIS 404 H -0.01 0.64 0.01 -0.55 8.41 8.51 1djhA1 HIS 404 HA 0.06 -0.02 0.41 -0.75 4.63 4.33 1djhA1 HIS 404 HB2 0.31 0.17 0.19 -0.04 3.26 3.90 1djhA1 HIS 404 HB3 0.16 -0.06 -0.03 -0.04 3.20 3.22 1djhA1 HIS 404 HD2 0.17 -0.06 -0.13 -0.04 6.97 6.90 1djhA1 HIS 404 HE1 0.04 0.01 -0.00 -0.04 7.75 7.75 1djhA1 LEU 405 H 0.23 0.68 -0.14 -0.55 8.37 8.59 1djhA1 LEU 405 HA 0.08 -0.04 0.32 -0.75 4.35 3.95 1djhA1 LEU 405 HB2 0.10 0.12 0.13 -0.04 1.64 1.95 1djhA1 LEU 405 HB3 0.07 0.04 -0.08 -0.04 1.64 1.64 1djhA1 LEU 405 HG 0.36 -0.01 -0.04 -0.04 1.64 1.91 1djhA1 LEU 405 HD13 0.15 -0.02 -0.14 -0.04 0.93 0.88 1djhA1 LEU 405 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 1djhA1 ARG 406 H 0.06 0.52 -0.13 -0.55 8.46 8.36 1djhA1 ARG 406 HA 0.03 0.10 0.43 -0.75 4.34 4.15 1djhA1 ARG 406 HB2 0.02 0.17 0.20 -0.04 1.90 2.25 1djhA1 ARG 406 HB3 0.02 -0.03 -0.01 -0.04 1.80 1.74 1djhA1 ARG 406 HG2 0.01 -0.00 0.00 -0.04 1.67 1.65 1djhA1 ARG 406 HG3 0.02 0.03 0.01 -0.04 1.67 1.69 1djhA1 ARG 406 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 1djhA1 ARG 406 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 1djhA1 ALA 407 H 0.05 0.66 -0.02 -0.55 8.40 8.55 1djhA1 ALA 407 HA 0.03 0.02 0.43 -0.75 4.34 4.07 1djhA1 ALA 407 HB3 0.06 -0.04 0.08 -0.04 1.41 1.46 1djhA1 ILE 408 H 0.06 0.78 -0.03 -0.55 8.25 8.52 1djhA1 ILE 408 HA 0.02 0.06 0.60 -0.75 4.18 4.10 1djhA1 ILE 408 HB -0.01 0.02 0.05 -0.04 1.89 1.92 1djhA1 ILE 408 HG12 0.04 -0.04 -0.06 -0.04 1.49 1.39 1djhA1 ILE 408 HG13 0.10 0.19 0.16 -0.04 1.21 1.62 1djhA1 ILE 408 HG23 -0.04 -0.02 -0.23 -0.04 0.93 0.60 1djhA1 ILE 408 HD13 -0.07 -0.05 -0.02 -0.04 0.88 0.69 1djhA1 LEU 409 H 0.02 0.47 0.07 -0.55 8.37 8.38 1djhA1 LEU 409 HA 0.01 0.02 0.41 -0.75 4.35 4.04 1djhA1 LEU 409 HB2 0.02 0.43 0.22 -0.04 1.64 2.28 1djhA1 LEU 409 HB3 0.03 -0.12 -0.02 -0.04 1.64 1.50 1djhA1 LEU 409 HG 0.01 0.01 -0.03 -0.04 1.64 1.59 1djhA1 LEU 409 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.76 1djhA1 LEU 409 HD23 0.00 -0.03 -0.02 -0.04 0.89 0.80 1djhA1 GLY 410 H 0.02 0.26 -0.37 -0.55 8.43 7.80 1djhA1 GLY 410 HA2 0.02 0.12 0.34 -0.51 4.01 3.99 1djhA1 GLY 410 HA3 0.02 0.04 0.36 -0.51 4.01 3.92 1djhA1 PRO 411 HA 0.02 0.08 0.39 -0.51 4.44 4.42 1djhA1 PRO 411 HB2 0.00 0.06 0.04 -0.04 2.28 2.34 1djhA1 PRO 411 HB3 0.01 -0.06 0.13 -0.04 2.02 2.06 1djhA1 PRO 411 HG2 0.01 0.10 0.07 -0.04 2.03 2.16 1djhA1 PRO 411 HG3 0.00 -0.04 0.09 -0.04 2.03 2.04 1djhA1 PRO 411 HD2 0.02 0.19 0.27 -0.04 3.68 4.11 1djhA1 PRO 411 HD3 0.01 0.03 0.21 -0.04 3.65 3.86 1djhA1 ILE 412 H 0.04 0.44 -0.33 -0.55 8.25 7.85 1djhA1 ILE 412 HA 0.05 0.16 0.57 -0.75 4.18 4.21 1djhA1 ILE 412 HB 0.08 0.03 0.12 -0.04 1.89 2.07 1djhA1 ILE 412 HG12 0.16 0.08 0.09 -0.04 1.49 1.78 1djhA1 ILE 412 HG13 0.06 -0.11 0.07 -0.04 1.21 1.19 1djhA1 ILE 412 HG23 0.21 0.02 -0.11 -0.04 0.93 1.02 1djhA1 ILE 412 HD13 0.09 0.02 0.09 -0.04 0.88 1.04 1djhA1 LEU 413 H 0.05 0.25 -0.30 -0.55 8.37 7.82 1djhA1 LEU 413 HA 0.06 0.04 0.47 -0.75 4.35 4.16 1djhA1 LEU 413 HB2 0.04 -0.09 0.01 -0.04 1.64 1.55 1djhA1 LEU 413 HB3 0.04 0.19 0.03 -0.04 1.64 1.85 1djhA1 LEU 413 HG 0.04 -0.01 -0.55 -0.04 1.64 1.08 1djhA1 LEU 413 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 1djhA1 LEU 413 HD23 0.04 -0.03 -0.17 -0.04 0.89 0.67 1djhA1 LEU 414 H 0.07 0.51 0.38 -0.55 8.37 8.79 1djhA1 LEU 414 HA 0.06 0.11 0.78 -0.75 4.35 4.54 1djhA1 LEU 414 HB2 0.09 0.08 0.11 -0.04 1.64 1.88 1djhA1 LEU 414 HB3 0.11 -0.02 0.29 -0.04 1.64 1.98 1djhA1 LEU 414 HG 0.08 -0.06 -0.16 -0.04 1.64 1.46 1djhA1 LEU 414 HD13 0.15 0.01 0.01 -0.04 0.93 1.05 1djhA1 LEU 414 HD23 0.23 -0.04 -0.05 -0.04 0.89 0.99 1djhA1 ASP 415 H 0.03 0.16 0.15 -0.55 8.40 8.20 1djhA1 ASP 415 HA 0.01 0.30 1.05 -0.75 4.63 5.24 1djhA1 ASP 415 HB2 0.00 -0.03 0.13 -0.04 2.71 2.77 1djhA1 ASP 415 HB3 0.02 0.00 -0.17 -0.04 2.70 2.51 1djhA1 GLN 416 H 0.02 0.22 0.09 -0.55 8.47 8.25 1djhA1 GLN 416 HA -0.04 0.18 0.71 -0.75 4.36 4.46 1djhA1 GLN 416 HB2 0.01 -0.07 0.02 -0.04 2.15 2.07 1djhA1 GLN 416 HB3 -0.00 0.06 0.02 -0.04 2.02 2.06 1djhA1 GLN 416 HG2 -0.01 0.16 -0.25 -0.04 2.40 2.26 1djhA1 GLN 416 HG3 -0.00 -0.08 -0.05 -0.04 2.39 2.21 1djhA1 GLN 416 HE21 -0.02 -0.09 0.04 -0.04 6.97 6.86 1djhA1 GLN 416 HE22 -0.02 0.06 0.05 -0.04 7.69 7.73 1djhA1 PRO 417 HA -0.14 0.02 0.34 -0.51 4.44 4.15 1djhA1 PRO 417 HB2 0.01 -0.01 -0.08 -0.04 2.28 2.16 1djhA1 PRO 417 HB3 -0.05 0.07 0.12 -0.04 2.02 2.13 1djhA1 PRO 417 HG2 -0.08 -0.01 0.06 -0.04 2.03 1.97 1djhA1 PRO 417 HG3 -0.19 0.09 0.07 -0.04 2.03 1.96 1djhA1 PRO 417 HD2 -0.04 0.05 0.16 -0.04 3.68 3.80 1djhA1 PRO 417 HD3 -0.09 0.20 0.17 -0.04 3.65 3.89 1djhA1 LEU 418 H 0.41 0.10 0.19 -0.55 8.37 8.53 1djhA1 LEU 418 HA 0.10 0.15 0.65 -0.75 4.35 4.50 1djhA1 LEU 418 HB2 0.21 -0.03 0.16 -0.04 1.64 1.94 1djhA1 LEU 418 HB3 0.08 -0.02 -0.05 -0.04 1.64 1.60 1djhA1 LEU 418 HG 0.08 0.07 0.07 -0.04 1.64 1.81 1djhA1 LEU 418 HD13 0.03 0.03 -0.05 -0.04 0.93 0.90 1djhA1 LEU 418 HD23 0.01 0.01 0.05 -0.04 0.89 0.92 1djhA1 ASP 419 H 0.04 0.18 0.15 -0.55 8.40 8.22 1djhA1 ASP 419 HA 0.04 0.05 0.47 -0.75 4.63 4.44 1djhA1 ASP 419 HB2 0.02 0.04 0.17 -0.04 2.71 2.90 1djhA1 ASP 419 HB3 0.02 -0.00 0.08 -0.04 2.70 2.76 1djhA1 GLY 420 H 0.04 0.19 0.15 -0.55 8.43 8.27 1djhA1 GLY 420 HA2 0.03 -0.03 0.29 -0.51 4.01 3.80 1djhA1 GLY 420 HA3 0.02 0.14 0.60 -0.51 4.01 4.26 1djhA1 VAL 421 H 0.08 0.39 -0.52 -0.55 8.24 7.65 1djhA1 VAL 421 HA 0.01 0.01 0.55 -0.75 4.13 3.95 1djhA1 VAL 421 HB 0.22 0.06 0.18 -0.04 2.12 2.55 1djhA1 VAL 421 HG13 0.13 0.03 -0.05 -0.04 0.97 1.02 1djhA1 VAL 421 HG23 -0.01 0.00 -0.08 -0.04 0.95 0.83 1djhA1 THR 422 H 0.02 0.04 0.24 -0.55 8.28 8.03 1djhA1 THR 422 HA 0.20 0.28 1.07 -0.75 4.39 5.18 1djhA1 THR 422 HB 0.10 -0.02 -0.03 -0.04 4.32 4.32 1djhA1 THR 422 HG23 0.07 -0.03 -0.32 -0.04 1.22 0.91 1djhA1 THR 423 H -0.04 0.02 0.21 -0.55 8.28 7.93 1djhA1 THR 423 HA 0.24 0.27 1.09 -0.75 4.39 5.23 1djhA1 THR 423 HB 0.06 0.03 0.18 -0.04 4.32 4.54 1djhA1 THR 423 HG23 0.07 -0.01 -0.08 -0.04 1.22 1.16 1djhA1 SER 424 H -0.46 0.05 0.08 -0.55 8.46 7.58 1djhA1 SER 424 HA -0.70 0.21 0.82 -0.75 4.49 4.06 1djhA1 SER 424 HB2 -0.22 -0.15 -0.04 -0.04 3.95 3.50 1djhA1 SER 424 HB3 -0.26 0.24 -0.01 -0.04 3.93 3.86 1djhA1 LEU 425 H -0.27 0.17 0.18 -0.55 8.37 7.90 1djhA1 LEU 425 HA -0.07 0.10 0.48 -0.75 4.35 4.10 1djhA1 LEU 425 HB2 -0.02 -0.11 0.18 -0.04 1.64 1.65 1djhA1 LEU 425 HB3 -0.02 0.06 0.08 -0.04 1.64 1.71 1djhA1 LEU 425 HG 0.40 -0.02 -0.00 -0.04 1.64 1.98 1djhA1 LEU 425 HD13 0.17 0.03 0.03 -0.04 0.93 1.11 1djhA1 LEU 425 HD23 0.28 0.04 0.04 -0.04 0.89 1.21 1djhA1 PRO 426 HA -0.17 0.04 0.38 -0.51 4.44 4.18 1djhA1 PRO 426 HB2 -0.21 0.15 -0.10 -0.04 2.28 2.07 1djhA1 PRO 426 HB3 -0.18 -0.01 0.07 -0.04 2.02 1.86 1djhA1 PRO 426 HG2 -0.80 0.07 0.01 -0.04 2.03 1.27 1djhA1 PRO 426 HG3 -0.72 -0.01 0.08 -0.04 2.03 1.34 1djhA1 PRO 426 HD2 -0.47 0.11 0.14 -0.04 3.68 3.41 1djhA1 PRO 426 HD3 -0.80 0.14 0.23 -0.04 3.65 3.17 1djhA1 SER 427 H -0.11 0.02 0.08 -0.55 8.46 7.90 1djhA1 SER 427 HA -0.09 0.48 0.71 -0.75 4.49 4.83 1djhA1 SER 427 HB2 -0.07 0.04 -0.15 -0.04 3.95 3.73 1djhA1 SER 427 HB3 -0.07 0.08 -0.30 -0.04 3.93 3.60 1djhA1 PRO 428 HA -0.33 0.11 0.33 -0.51 4.44 4.04 1djhA1 PRO 428 HB2 -0.69 0.02 0.07 -0.04 2.28 1.64 1djhA1 PRO 428 HB3 -1.05 0.08 0.04 -0.04 2.02 1.05 1djhA1 PRO 428 HG2 -1.54 0.01 -0.03 -0.04 2.03 0.43 1djhA1 PRO 428 HG3 -0.93 0.07 -0.03 -0.04 2.03 1.10 1djhA1 PRO 428 HD2 -0.32 0.06 0.00 -0.04 3.68 3.38 1djhA1 PRO 428 HD3 -0.25 0.23 0.02 -0.04 3.65 3.60 1djhA1 GLU 429 H -0.11 0.48 -0.03 -0.55 8.60 8.40 1djhA1 GLU 429 HA 0.12 0.08 0.43 -0.75 4.29 4.16 1djhA1 GLU 429 HB2 -0.03 0.02 0.12 -0.04 2.09 2.16 1djhA1 GLU 429 HB3 -0.01 -0.03 -0.05 -0.04 1.99 1.86 1djhA1 GLU 429 HG2 0.07 0.05 0.05 -0.04 2.34 2.48 1djhA1 GLU 429 HG3 0.02 -0.12 -0.11 -0.04 2.34 2.09 1djhA1 GLN 430 H -0.06 0.04 -0.28 -0.55 8.47 7.62 1djhA1 GLN 430 HA -0.04 0.04 0.40 -0.75 4.36 4.00 1djhA1 GLN 430 HB2 -0.08 0.02 0.12 -0.04 2.15 2.16 1djhA1 GLN 430 HB3 -0.05 0.01 0.02 -0.04 2.02 1.95 1djhA1 GLN 430 HG2 -0.04 0.03 0.05 -0.04 2.40 2.40 1djhA1 GLN 430 HG3 -0.05 -0.03 0.04 -0.04 2.39 2.31 1djhA1 GLN 430 HE21 -0.06 0.01 -0.03 -0.04 6.97 6.86 1djhA1 GLN 430 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.62 1djhA1 LEU 431 H -0.06 0.34 -0.44 -0.55 8.37 7.66 1djhA1 LEU 431 HA -0.02 0.14 0.76 -0.75 4.35 4.48 1djhA1 LEU 431 HB2 -0.06 0.06 0.00 -0.04 1.64 1.60 1djhA1 LEU 431 HB3 0.02 -0.04 0.09 -0.04 1.64 1.67 1djhA1 LEU 431 HG -0.09 -0.12 -0.26 -0.04 1.64 1.14 1djhA1 LEU 431 HD13 -0.12 -0.01 -0.18 -0.04 0.93 0.57 1djhA1 LEU 431 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 1djhA1 LYS 432 H -0.06 0.25 -0.39 -0.55 8.42 7.66 1djhA1 LYS 432 HA -0.15 0.05 0.50 -0.75 4.32 3.96 1djhA1 LYS 432 HB2 -0.11 0.22 0.26 -0.04 1.87 2.20 1djhA1 LYS 432 HB3 -0.16 -0.09 0.07 -0.04 1.79 1.56 1djhA1 LYS 432 HG2 -0.40 0.15 -0.01 -0.04 1.46 1.16 1djhA1 LYS 432 HG3 -0.58 -0.07 -0.07 -0.04 1.46 0.70 1djhA1 LYS 432 HD2 -0.19 -0.03 -0.01 -0.04 1.69 1.43 1djhA1 LYS 432 HD3 -0.29 -0.05 -0.02 -0.04 1.68 1.29 1djhA1 LYS 432 HE2 -0.20 -0.04 -0.00 -0.04 2.99 2.70 1djhA1 LYS 432 HE3 -0.09 0.09 0.09 -0.04 2.99 3.04 1djhA1 GLY 433 H -0.41 0.75 0.33 -0.55 8.43 8.56 1djhA1 GLY 433 HA2 -1.40 -0.01 0.36 -0.51 4.01 2.44 1djhA1 GLY 433 HA3 -0.44 -0.05 0.43 -0.51 4.01 3.44 1djhA1 LYS 434 H -0.02 0.47 -0.27 -0.55 8.42 8.04 1djhA1 LYS 434 HA 0.10 0.33 1.04 -0.75 4.32 5.04 1djhA1 LYS 434 HB2 0.07 0.06 0.04 -0.04 1.87 2.00 1djhA1 LYS 434 HB3 0.09 -0.07 0.02 -0.04 1.79 1.79 1djhA1 LYS 434 HG2 -0.02 0.15 -0.26 -0.04 1.46 1.28 1djhA1 LYS 434 HG3 0.03 -0.15 -0.02 -0.04 1.46 1.28 1djhA1 LYS 434 HD2 0.03 0.25 0.05 -0.04 1.69 1.98 1djhA1 LYS 434 HD3 -0.02 -0.07 -0.12 -0.04 1.68 1.44 1djhA1 LYS 434 HE2 0.03 -0.16 -0.02 -0.04 2.99 2.80 1djhA1 LYS 434 HE3 0.05 -0.10 -0.16 -0.04 2.99 2.74 1djhA1 ILE 435 H 0.13 0.52 0.21 -0.55 8.25 8.56 1djhA1 ILE 435 HA 0.13 0.24 0.98 -0.75 4.18 4.78 1djhA1 ILE 435 HB 0.08 -0.06 -0.04 -0.04 1.89 1.83 1djhA1 ILE 435 HG12 -0.02 0.05 -0.03 -0.04 1.49 1.45 1djhA1 ILE 435 HG13 0.12 0.07 -0.24 -0.04 1.21 1.11 1djhA1 ILE 435 HG23 0.03 -0.04 -0.28 -0.04 0.93 0.61 1djhA1 ILE 435 HD13 -0.04 -0.03 -0.14 -0.04 0.88 0.64 1djhA1 LEU 436 H 0.10 0.83 0.43 -0.55 8.37 9.18 1djhA1 LEU 436 HA 0.09 0.19 1.06 -0.75 4.35 4.93 1djhA1 LEU 436 HB2 0.15 -0.06 0.20 -0.04 1.64 1.89 1djhA1 LEU 436 HB3 0.14 0.07 -0.14 -0.04 1.64 1.67 1djhA1 LEU 436 HG 0.15 -0.05 -0.12 -0.04 1.64 1.57 1djhA1 LEU 436 HD13 0.24 -0.03 -0.07 -0.04 0.93 1.03 1djhA1 LEU 436 HD23 0.12 0.05 -0.18 -0.04 0.89 0.85 1djhA1 LEU 437 H 0.08 0.26 0.24 -0.55 8.37 8.41 1djhA1 LEU 437 HA 0.06 0.23 1.13 -0.75 4.35 5.02 1djhA1 LEU 437 HB2 0.04 0.05 -0.05 -0.04 1.64 1.64 1djhA1 LEU 437 HB3 0.05 -0.04 -0.03 -0.04 1.64 1.58 1djhA1 LEU 437 HG 0.05 0.10 -0.01 -0.04 1.64 1.74 1djhA1 LEU 437 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 1djhA1 LEU 437 HD23 0.05 -0.01 -0.19 -0.04 0.89 0.70 1djhA1 LYS 438 H 0.06 0.74 0.43 -0.55 8.42 9.10 1djhA1 LYS 438 HA 0.07 0.33 0.99 -0.75 4.32 4.96 1djhA1 LYS 438 HB2 0.09 0.02 -0.16 -0.04 1.87 1.78 1djhA1 LYS 438 HB3 0.07 -0.12 0.06 -0.04 1.79 1.76 1djhA1 LYS 438 HG2 0.08 0.26 -0.01 -0.04 1.46 1.74 1djhA1 LYS 438 HG3 0.10 -0.01 -0.15 -0.04 1.46 1.36 1djhA1 LYS 438 HD2 0.06 -0.09 -0.15 -0.04 1.69 1.47 1djhA1 LYS 438 HD3 0.04 -0.03 -0.48 -0.04 1.68 1.17 1djhA1 LYS 438 HE2 0.06 0.06 -0.16 -0.04 2.99 2.90 1djhA1 LYS 438 HE3 0.09 0.03 -0.20 -0.04 2.99 2.87 1djhA1 GLY 439 H 0.03 0.63 0.38 -0.55 8.43 8.93 1djhA1 GLY 439 HA2 -0.01 0.03 0.48 -0.51 4.01 4.00 1djhA1 GLY 439 HA3 -0.01 0.07 0.50 -0.51 4.01 4.05 1djhA1 LYS 440 H -0.06 0.09 0.21 -0.55 8.42 8.11 1djhA1 LYS 440 HA -0.04 0.15 0.58 -0.75 4.32 4.26 1djhA1 LYS 440 HB2 -0.07 -0.04 0.08 -0.04 1.87 1.80 1djhA1 LYS 440 HB3 -0.06 0.05 0.02 -0.04 1.79 1.76 1djhA1 LYS 440 HG2 -0.08 0.00 0.03 -0.04 1.46 1.37 1djhA1 LYS 440 HG3 -0.10 -0.03 0.11 -0.04 1.46 1.40 1djhA1 LYS 440 HD2 -0.07 -0.00 -0.01 -0.04 1.69 1.57 1djhA1 LYS 440 HD3 -0.10 0.05 -0.01 -0.04 1.68 1.59 1djhA1 LYS 440 HE2 -0.11 -0.03 0.02 -0.04 2.99 2.83 1djhA1 LYS 440 HE3 -0.07 -0.00 -0.01 -0.04 2.99 2.87 1djhA1 LYS 441 H -0.02 0.24 0.25 -0.55 8.42 8.34 1djhA1 LYS 441 HA -0.03 0.13 0.92 -0.75 4.32 4.59 1djhA1 LYS 441 HB2 -0.01 0.03 -0.03 -0.04 1.87 1.82 1djhA1 LYS 441 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.78 1djhA1 LYS 441 HG2 -0.04 -0.03 -0.01 -0.04 1.46 1.33 1djhA1 LYS 441 HG3 -0.04 0.23 0.15 -0.04 1.46 1.76 1djhA1 LYS 441 HD2 -0.06 0.03 -0.03 -0.04 1.69 1.59 1djhA1 LYS 441 HD3 -0.06 -0.09 -0.03 -0.04 1.68 1.45 1djhA1 LYS 441 HE2 -0.14 0.04 0.04 -0.04 2.99 2.89 1djhA1 LYS 441 HE3 -0.09 -0.12 -0.01 -0.04 2.99 2.73 1djhA1 LEU 442 H -0.03 0.12 0.05 -0.55 8.37 7.97 1djhA1 LEU 442 HA -0.02 0.09 0.33 -0.75 4.35 3.98 1djhA1 LEU 442 HB2 -0.03 0.03 0.12 -0.04 1.64 1.72 1djhA1 LEU 442 HB3 -0.02 0.01 0.13 -0.04 1.64 1.72 1djhA1 LEU 442 HG -0.03 -0.05 0.05 -0.04 1.64 1.57 1djhA1 LEU 442 HD13 -0.03 0.04 0.05 -0.04 0.93 0.95 1djhA1 LEU 442 HD23 -0.02 0.03 0.92 -0.04 0.89 1.77 1djhA1 LYS 487 HA -0.03 0.00 0.18 -0.75 4.32 3.72 1djhA1 LYS 487 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.87 1djhA1 LYS 487 HB3 -0.03 0.03 -0.11 -0.04 1.79 1.64 1djhA1 LYS 487 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 1djhA1 LYS 487 HG3 -0.02 0.02 0.01 -0.04 1.46 1.43 1djhA1 LYS 487 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 1djhA1 LYS 487 HD3 -0.02 0.00 0.07 -0.04 1.68 1.70 1djhA1 LYS 487 HE2 -0.00 0.02 0.03 -0.04 2.99 3.00 1djhA1 LYS 487 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1djhA1 LEU 488 H -0.03 0.27 0.13 -0.55 8.37 8.19 1djhA1 LEU 488 HA -0.06 0.11 0.88 -0.75 4.35 4.53 1djhA1 LEU 488 HB2 -0.06 0.05 -0.26 -0.04 1.64 1.33 1djhA1 LEU 488 HB3 -0.04 -0.02 -0.33 -0.04 1.64 1.20 1djhA1 LEU 488 HG -0.04 0.04 -0.35 -0.04 1.64 1.25 1djhA1 LEU 488 HD13 -0.07 -0.02 -0.03 -0.04 0.93 0.77 1djhA1 LEU 488 HD23 -0.04 0.02 -0.30 -0.04 0.89 0.52 1djhA1 VAL 489 H -0.05 0.12 0.10 -0.55 8.24 7.85 1djhA1 VAL 489 HA -0.03 0.18 0.53 -0.75 4.13 4.05 1djhA1 VAL 489 HB -0.04 0.02 0.12 -0.04 2.12 2.19 1djhA1 VAL 489 HG13 -0.04 0.05 0.07 -0.04 0.97 1.01 1djhA1 VAL 489 HG23 -0.05 -0.07 -0.15 -0.04 0.95 0.65 1djhA1 PRO 490 HA -0.03 0.11 0.44 -0.51 4.44 4.45 1djhA1 PRO 490 HB2 -0.02 0.03 0.01 -0.04 2.28 2.26 1djhA1 PRO 490 HB3 -0.02 0.10 0.08 -0.04 2.02 2.13 1djhA1 PRO 490 HG2 -0.02 0.06 0.11 -0.04 2.03 2.13 1djhA1 PRO 490 HG3 -0.02 0.10 0.13 -0.04 2.03 2.20 1djhA1 PRO 490 HD2 -0.03 0.06 0.25 -0.04 3.68 3.92 1djhA1 PRO 490 HD3 -0.03 0.23 0.30 -0.04 3.65 4.11 1djhA1 GLU 491 H -0.03 0.09 -0.13 -0.55 8.60 7.98 1djhA1 GLU 491 HA -0.02 0.13 0.33 -0.75 4.29 3.97 1djhA1 GLU 491 HB2 -0.03 -0.11 0.03 -0.04 2.09 1.94 1djhA1 GLU 491 HB3 -0.03 0.08 -0.00 -0.04 1.99 2.00 1djhA1 GLU 491 HG2 -0.03 0.05 0.03 -0.04 2.34 2.35 1djhA1 GLU 491 HG3 -0.02 0.06 0.04 -0.04 2.34 2.38 1djhA1 LEU 492 H -0.03 0.06 -0.46 -0.55 8.37 7.38 1djhA1 LEU 492 HA -0.02 0.15 0.48 -0.75 4.35 4.21 1djhA1 LEU 492 HB2 -0.05 0.01 0.07 -0.04 1.64 1.62 1djhA1 LEU 492 HB3 -0.04 0.06 -0.14 -0.04 1.64 1.49 1djhA1 LEU 492 HG -0.05 -0.03 -0.08 -0.04 1.64 1.43 1djhA1 LEU 492 HD13 -0.09 -0.02 -0.01 -0.04 0.93 0.77 1djhA1 LEU 492 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.77 1djhA1 SER 493 H -0.03 0.44 0.07 -0.55 8.46 8.39 1djhA1 SER 493 HA -0.03 0.14 0.45 -0.75 4.49 4.29 1djhA1 SER 493 HB2 -0.04 0.01 0.05 -0.04 3.95 3.93 1djhA1 SER 493 HB3 -0.03 -0.01 0.13 -0.04 3.93 3.98 1djhA1 ASP 494 H -0.03 0.73 -0.30 -0.55 8.40 8.25 1djhA1 ASP 494 HA -0.04 0.03 0.28 -0.75 4.63 4.15 1djhA1 ASP 494 HB2 -0.02 0.08 -0.03 -0.04 2.71 2.70 1djhA1 ASP 494 HB3 -0.03 0.01 0.05 -0.04 2.70 2.69 1djhA1 MET 495 H -0.02 0.44 -0.49 -0.55 8.47 7.86 1djhA1 MET 495 HA -0.01 0.19 0.76 -0.75 4.52 4.71 1djhA1 MET 495 HB2 0.00 0.07 0.14 -0.04 2.15 2.33 1djhA1 MET 495 HB3 0.02 -0.06 0.09 -0.04 2.03 2.04 1djhA1 MET 495 HG2 0.01 0.00 0.02 -0.04 2.63 2.62 1djhA1 MET 495 HG3 -0.00 0.06 -0.00 -0.04 2.56 2.57 1djhA1 MET 495 HE3 0.02 0.01 0.00 -0.04 2.10 2.09 1djhA1 ILE 496 H -0.02 0.36 -0.19 -0.55 8.25 7.85 1djhA1 ILE 496 HA 0.01 0.05 0.46 -0.75 4.18 3.96 1djhA1 ILE 496 HB -0.03 0.11 0.13 -0.04 1.89 2.07 1djhA1 ILE 496 HG12 -0.02 0.05 -0.05 -0.04 1.49 1.44 1djhA1 ILE 496 HG13 -0.01 -0.02 -0.34 -0.04 1.21 0.80 1djhA1 ILE 496 HG23 0.01 0.01 -0.32 -0.04 0.93 0.59 1djhA1 ILE 496 HD13 0.01 -0.03 -0.40 -0.04 0.88 0.43 1djhA1 ILE 497 H -0.00 0.11 0.20 -0.55 8.25 8.01 1djhA1 ILE 497 HA -0.20 0.26 0.92 -0.75 4.18 4.41 1djhA1 ILE 497 HB -0.19 -0.09 0.03 -0.04 1.89 1.60 1djhA1 ILE 497 HG12 -0.03 0.25 -0.17 -0.04 1.49 1.49 1djhA1 ILE 497 HG13 -0.05 -0.06 -0.41 -0.04 1.21 0.65 1djhA1 ILE 497 HG23 -0.69 -0.01 -0.23 -0.04 0.93 -0.04 1djhA1 ILE 497 HD13 -0.09 0.03 -0.49 -0.04 0.88 0.29 1djhA1 TYR 498 H 0.14 0.12 0.13 -0.55 8.29 8.13 1djhA1 TYR 498 HA 0.17 0.24 1.00 -0.75 4.56 5.22 1djhA1 TYR 498 HB2 0.14 0.02 0.01 -0.04 3.06 3.19 1djhA1 TYR 498 HB3 0.23 0.02 0.13 -0.04 2.98 3.31 1djhA1 TYR 498 HD2 0.28 0.02 -0.02 -0.04 7.15 7.39 1djhA1 TYR 498 HE2 0.16 0.07 -0.03 -0.04 6.85 7.01 1djhA1 CYS 499 H 0.13 0.05 -0.17 -0.55 8.50 7.96 1djhA1 CYS 499 HA 0.17 0.26 0.74 -0.75 4.58 5.00 1djhA1 CYS 499 HB2 0.12 0.14 0.16 -0.04 2.97 3.34 1djhA1 CYS 499 HB3 0.12 -0.06 -0.01 -0.04 2.97 2.98 1djhA1 LYS 500 H 0.16 0.72 0.00 -0.55 8.42 8.75 1djhA1 LYS 500 HA 0.05 0.17 0.61 -0.75 4.32 4.40 1djhA1 LYS 500 HB2 0.10 0.05 0.03 -0.04 1.87 2.01 1djhA1 LYS 500 HB3 0.16 -0.00 0.15 -0.04 1.79 2.05 1djhA1 LYS 500 HG2 0.04 0.12 -0.35 -0.04 1.46 1.23 1djhA1 LYS 500 HG3 0.02 -0.08 0.09 -0.04 1.46 1.45 1djhA1 LYS 500 HD2 0.08 0.04 -0.02 -0.04 1.69 1.74 1djhA1 LYS 500 HD3 0.11 -0.07 -0.05 -0.04 1.68 1.63 1djhA1 LYS 500 HE2 0.03 -0.08 0.01 -0.04 2.99 2.91 1djhA1 LYS 500 HE3 0.01 -0.01 0.08 -0.04 2.99 3.04 1djhA1 SER 501 H 0.01 0.80 0.26 -0.55 8.46 8.98 1djhA1 SER 501 HA 0.02 0.15 0.43 -0.75 4.49 4.34 1djhA1 SER 501 HB2 -0.02 -0.18 -0.33 -0.04 3.95 3.38 1djhA1 SER 501 HB3 -0.06 -0.09 -0.14 -0.04 3.93 3.60 1djhA1 VAL 502 H -0.00 0.56 0.31 -0.55 8.24 8.56 1djhA1 VAL 502 HA -0.08 0.09 0.81 -0.75 4.13 4.20 1djhA1 VAL 502 HB 0.05 0.09 -0.20 -0.04 2.12 2.02 1djhA1 VAL 502 HG13 0.06 -0.06 -0.27 -0.04 0.97 0.66 1djhA1 VAL 502 HG23 0.02 -0.00 -0.15 -0.04 0.95 0.78 1djhA1 HIS 503 H 0.00 0.13 0.12 -0.55 8.41 8.12 1djhA1 HIS 503 HA -0.01 0.06 0.61 -0.75 4.63 4.52 1djhA1 HIS 503 HB2 -0.03 -0.00 0.07 -0.04 3.26 3.26 1djhA1 HIS 503 HB3 -0.03 0.07 -0.03 -0.04 3.20 3.17 1djhA1 HIS 503 HD2 -0.01 0.01 0.01 -0.04 6.97 6.94 1djhA1 HIS 503 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 1djhA1 PHE 504 H 0.11 0.10 0.15 -0.55 8.34 8.15 1djhA1 PHE 504 HA -0.09 0.06 0.36 -0.75 4.62 4.20 1djhA1 PHE 504 HB2 -0.47 0.04 0.06 -0.04 3.15 2.73 1djhA1 PHE 504 HB3 -0.18 -0.04 0.11 -0.04 3.06 2.91 1djhA1 PHE 504 HD2 -0.09 -0.01 -0.11 -0.04 7.28 7.03 1djhA1 PHE 504 HE2 -0.47 0.07 -0.18 -0.04 7.38 6.76 1djhA1 PHE 504 HZ -1.92 -0.04 -0.21 -0.04 7.32 5.11 1djhA1 GLY 505 H -0.27 0.13 0.18 -0.55 8.43 7.93 1djhA1 GLY 505 HA2 -0.34 0.08 0.48 -0.51 4.01 3.73 1djhA1 GLY 505 HA3 -0.32 0.02 0.31 -0.51 4.01 3.52 1djhA1 GLY 506 H -0.77 0.34 0.14 -0.55 8.43 7.59 1djhA1 GLY 506 HA2 -1.31 0.05 0.21 -0.51 4.01 2.45 1djhA1 GLY 506 HA3 -0.53 0.10 0.34 -0.51 4.01 3.41 1djhA1 PHE 507 H -0.20 0.20 0.09 -0.55 8.34 7.87 1djhA1 PHE 507 HA 0.07 0.17 1.01 -0.75 4.62 5.12 1djhA1 PHE 507 HB2 0.06 -0.02 0.15 -0.04 3.15 3.30 1djhA1 PHE 507 HB3 0.11 0.17 0.03 -0.04 3.06 3.33 1djhA1 PHE 507 HD2 -0.12 0.04 -0.08 -0.04 7.28 7.08 1djhA1 PHE 507 HE2 -0.50 0.03 -0.09 -0.04 7.38 6.77 1djhA1 PHE 507 HZ -1.52 -0.02 -0.12 -0.04 7.32 5.63 1djhA1 SER 508 H 0.19 0.10 0.11 -0.55 8.46 8.32 1djhA1 SER 508 HA 0.07 0.18 0.83 -0.75 4.49 4.81 1djhA1 SER 508 HB2 0.05 0.19 0.25 -0.04 3.95 4.40 1djhA1 SER 508 HB3 0.04 -0.27 0.28 -0.04 3.93 3.95 1djhA1 SER 509 H 0.08 0.17 0.04 -0.55 8.46 8.20 1djhA1 SER 509 HA 0.09 0.09 0.41 -0.75 4.49 4.33 1djhA1 SER 509 HB2 0.07 0.20 0.30 -0.04 3.95 4.48 1djhA1 SER 509 HB3 0.06 -0.11 -0.09 -0.04 3.93 3.75 1djhA1 PRO 510 HA 0.05 0.13 0.39 -0.51 4.44 4.50 1djhA1 PRO 510 HB2 0.04 -0.09 0.13 -0.04 2.28 2.32 1djhA1 PRO 510 HB3 0.04 0.05 0.14 -0.04 2.02 2.20 1djhA1 PRO 510 HG2 0.03 0.03 0.04 -0.04 2.03 2.09 1djhA1 PRO 510 HG3 0.04 0.05 0.07 -0.04 2.03 2.14 1djhA1 PRO 510 HD2 0.05 0.06 0.10 -0.04 3.68 3.85 1djhA1 PRO 510 HD3 0.05 0.17 0.08 -0.04 3.65 3.91 1djhA1 GLY 511 H 0.04 0.10 0.07 -0.55 8.43 8.08 1djhA1 GLY 511 HA2 0.05 0.28 0.62 -0.51 4.01 4.45 1djhA1 GLY 511 HA3 0.04 -0.01 0.37 -0.51 4.01 3.90 1djhA1 THR 512 H 0.04 0.37 -0.63 -0.55 8.28 7.51 1djhA1 THR 512 HA 0.02 0.08 0.42 -0.75 4.39 4.16 1djhA1 THR 512 HB 0.01 -0.01 -0.13 -0.04 4.32 4.15 1djhA1 THR 512 HG23 0.02 0.08 0.02 -0.04 1.22 1.30 1djhA1 SER 513 H 0.00 0.18 -0.05 -0.55 8.46 8.05 1djhA1 SER 513 HA -0.03 0.02 0.26 -0.75 4.49 3.99 1djhA1 SER 513 HB2 -0.01 0.04 -0.32 -0.04 3.95 3.63 1djhA1 SER 513 HB3 0.01 -0.21 0.26 -0.04 3.93 3.95 1djhA1 GLY 514 H 0.06 0.09 0.06 -0.55 8.43 8.11 1djhA1 GLY 514 HA2 0.19 0.15 0.51 -0.51 4.01 4.34 1djhA1 GLY 514 HA3 0.20 -0.06 0.41 -0.51 4.01 4.04 1djhA1 GLN 515 H 0.13 0.03 0.43 -0.55 8.47 8.52 1djhA1 GLN 515 HA 0.02 -0.05 0.35 -0.75 4.36 3.93 1djhA1 GLN 515 HB2 0.24 -0.11 0.16 -0.04 2.15 2.40 1djhA1 GLN 515 HB3 0.13 0.24 -0.09 -0.04 2.02 2.27 1djhA1 GLN 515 HG2 0.03 -0.04 0.12 -0.04 2.40 2.48 1djhA1 GLN 515 HG3 0.10 -0.09 0.04 -0.04 2.39 2.41 1djhA1 GLN 515 HE21 -0.05 0.52 0.01 -0.04 6.97 7.41 1djhA1 GLN 515 HE22 -0.08 -0.80 0.26 -0.04 7.69 7.03 1djhA1 ALA 516 H -0.16 0.01 0.10 -0.55 8.40 7.81 1djhA1 ALA 516 HA -0.17 0.14 0.49 -0.75 4.34 4.05 1djhA1 ALA 516 HB3 -0.94 -0.01 0.03 -0.04 1.41 0.45 1djhA1 PHE 517 H -0.06 0.14 0.15 -0.55 8.34 8.03 1djhA1 PHE 517 HA -0.00 0.24 0.41 -0.75 4.62 4.51 1djhA1 PHE 517 HB2 0.06 0.05 0.16 -0.04 3.15 3.37 1djhA1 PHE 517 HB3 0.03 0.06 0.17 -0.04 3.06 3.28 1djhA1 PHE 517 HD2 0.15 0.06 -0.33 -0.04 7.28 7.12 1djhA1 PHE 517 HE2 0.35 0.10 -0.19 -0.04 7.38 7.60 1djhA1 PHE 517 HZ 0.28 0.05 -0.27 -0.04 7.32 7.34 1djhA1 TYR 518 H -1.34 -0.01 -0.31 -0.55 8.29 6.08 1djhA1 TYR 518 HA 0.18 0.31 0.59 -0.75 4.56 4.89 1djhA1 TYR 518 HB2 -0.06 0.05 0.20 -0.04 3.06 3.21 1djhA1 TYR 518 HB3 -0.30 -0.01 0.06 -0.04 2.98 2.69 1djhA1 TYR 518 HD2 -0.77 -0.01 -0.18 -0.04 7.15 6.16 1djhA1 TYR 518 HE2 -0.17 -0.01 -0.05 -0.04 6.85 6.57 1djhA1 GLU 519 H -0.13 0.55 -0.71 -0.55 8.60 7.76 1djhA1 GLU 519 HA 0.10 0.09 1.02 -0.75 4.29 4.75 1djhA1 GLU 519 HB2 -0.21 -0.05 -0.03 -0.04 2.09 1.76 1djhA1 GLU 519 HB3 0.02 -0.04 -0.10 -0.04 1.99 1.82 1djhA1 GLU 519 HG2 0.07 0.10 -0.07 -0.04 2.34 2.40 1djhA1 GLU 519 HG3 0.16 0.03 -0.20 -0.04 2.34 2.29 1djhA1 MET 520 H 0.10 0.64 0.09 -0.55 8.47 8.75 1djhA1 MET 520 HA 0.18 0.33 1.12 -0.75 4.52 5.40 1djhA1 MET 520 HB2 0.15 0.05 -0.19 -0.04 2.15 2.12 1djhA1 MET 520 HB3 0.12 -0.10 -0.14 -0.04 2.03 1.87 1djhA1 MET 520 HG2 0.15 -0.09 -0.50 -0.04 2.63 2.16 1djhA1 MET 520 HG3 0.20 0.23 -0.21 -0.04 2.56 2.74 1djhA1 MET 520 HE3 0.16 -0.03 -0.25 -0.04 2.10 1.94 1djhA1 ALA 521 H 0.27 0.32 0.21 -0.55 8.40 8.66 1djhA1 ALA 521 HA 0.03 0.31 0.80 -0.75 4.34 4.73 1djhA1 ALA 521 HB3 0.09 -0.02 -0.06 -0.04 1.41 1.38 1djhA1 SER 522 H -0.17 0.20 0.25 -0.55 8.46 8.18 1djhA1 SER 522 HA 0.23 0.34 1.05 -0.75 4.49 5.36 1djhA1 SER 522 HB2 0.12 -0.09 -0.00 -0.04 3.95 3.94 1djhA1 SER 522 HB3 0.34 0.00 -0.05 -0.04 3.93 4.18 1djhA1 PHE 523 H 0.36 0.83 0.41 -0.55 8.34 9.38 1djhA1 PHE 523 HA 0.01 0.08 0.94 -0.75 4.62 4.90 1djhA1 PHE 523 HB2 -0.01 0.01 -0.06 -0.04 3.15 3.05 1djhA1 PHE 523 HB3 -0.07 -0.11 -0.05 -0.04 3.06 2.78 1djhA1 PHE 523 HD2 -0.06 0.05 -0.21 -0.04 7.28 7.02 1djhA1 PHE 523 HE2 -0.77 0.03 -0.21 -0.04 7.38 6.40 1djhA1 PHE 523 HZ -0.50 0.04 -0.17 -0.04 7.32 6.64 1djhA1 SER 524 H -0.12 0.09 0.14 -0.55 8.46 8.03 1djhA1 SER 524 HA -1.55 0.26 0.50 -0.75 4.49 2.95 1djhA1 SER 524 HB2 -0.22 -0.06 0.09 -0.04 3.95 3.72 1djhA1 SER 524 HB3 -0.12 0.13 0.10 -0.04 3.93 4.00 1djhA1 GLU 525 H -0.46 0.33 0.21 -0.55 8.60 8.14 1djhA1 GLU 525 HA -0.47 0.15 0.32 -0.75 4.29 3.54 1djhA1 GLU 525 HB2 -0.77 0.12 0.13 -0.04 2.09 1.53 1djhA1 GLU 525 HB3 -0.30 -0.18 0.26 -0.04 1.99 1.73 1djhA1 GLU 525 HG2 -0.12 0.01 -0.19 -0.04 2.34 2.00 1djhA1 GLU 525 HG3 -0.36 0.08 -0.02 -0.04 2.34 1.99 1djhA1 SER 526 H -0.11 0.03 -0.12 -0.55 8.46 7.72 1djhA1 SER 526 HA -0.02 0.11 0.34 -0.75 4.49 4.17 1djhA1 SER 526 HB2 0.02 0.08 -0.03 -0.04 3.95 3.97 1djhA1 SER 526 HB3 0.04 0.08 0.06 -0.04 3.93 4.07 1djhA1 ARG 527 H -0.03 0.03 -0.16 -0.55 8.46 7.75 1djhA1 ARG 527 HA 0.02 0.06 0.37 -0.75 4.34 4.04 1djhA1 ARG 527 HB2 0.04 -0.05 0.13 -0.04 1.90 1.98 1djhA1 ARG 527 HB3 0.09 0.02 0.09 -0.04 1.80 1.96 1djhA1 ARG 527 HG2 0.16 0.06 -0.13 -0.04 1.67 1.71 1djhA1 ARG 527 HG3 0.06 -0.01 0.06 -0.04 1.67 1.74 1djhA1 ARG 527 HD2 0.07 -0.03 0.04 -0.04 3.22 3.26 1djhA1 ARG 527 HD3 0.08 -0.02 0.07 -0.04 3.22 3.31 1djhA1 ALA 528 H -0.03 0.55 -0.40 -0.55 8.40 7.98 1djhA1 ALA 528 HA 0.03 0.04 0.24 -0.75 4.34 3.90 1djhA1 ALA 528 HB3 -0.06 0.05 -0.06 -0.04 1.41 1.30 1djhA1 LEU 529 H -0.05 0.50 -0.09 -0.55 8.37 8.18 1djhA1 LEU 529 HA -0.02 0.05 0.38 -0.75 4.35 4.01 1djhA1 LEU 529 HB2 -0.02 0.06 0.16 -0.04 1.64 1.80 1djhA1 LEU 529 HB3 -0.02 -0.02 0.01 -0.04 1.64 1.56 1djhA1 LEU 529 HG -0.08 0.29 0.08 -0.04 1.64 1.90 1djhA1 LEU 529 HD13 -0.02 -0.04 -0.06 -0.04 0.93 0.76 1djhA1 LEU 529 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.74 1djhA1 ARG 530 H 0.00 0.52 -0.14 -0.55 8.46 8.29 1djhA1 ARG 530 HA 0.00 0.02 0.36 -0.75 4.34 3.97 1djhA1 ARG 530 HB2 0.01 -0.04 0.08 -0.04 1.90 1.91 1djhA1 ARG 530 HB3 0.01 0.08 0.17 -0.04 1.80 2.02 1djhA1 ARG 530 HG2 0.01 0.08 -0.26 -0.04 1.67 1.47 1djhA1 ARG 530 HG3 0.01 -0.04 -0.09 -0.04 1.67 1.50 1djhA1 ARG 530 HD2 0.02 0.01 -0.00 -0.04 3.22 3.20 1djhA1 ARG 530 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 1djhA1 LEU 531 H 0.01 0.77 -0.06 -0.55 8.37 8.55 1djhA1 LEU 531 HA 0.02 -0.05 0.33 -0.75 4.35 3.89 1djhA1 LEU 531 HB2 -0.05 0.14 0.09 -0.04 1.64 1.78 1djhA1 LEU 531 HB3 -0.14 -0.02 -0.09 -0.04 1.64 1.35 1djhA1 LEU 531 HG -0.06 0.04 0.02 -0.04 1.64 1.60 1djhA1 LEU 531 HD13 -0.56 -0.01 -0.14 -0.04 0.93 0.18 1djhA1 LEU 531 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 1djhA1 LEU 532 H 0.07 0.61 -0.35 -0.55 8.37 8.16 1djhA1 LEU 532 HA 0.11 0.01 0.40 -0.75 4.35 4.11 1djhA1 LEU 532 HB2 0.01 0.11 0.13 -0.04 1.64 1.85 1djhA1 LEU 532 HB3 -0.02 -0.09 -0.05 -0.04 1.64 1.43 1djhA1 LEU 532 HG 0.10 0.06 -0.05 -0.04 1.64 1.71 1djhA1 LEU 532 HD13 -0.09 -0.03 -0.17 -0.04 0.93 0.61 1djhA1 LEU 532 HD23 -0.13 -0.01 0.00 -0.04 0.89 0.72 1djhA1 GLN 533 H 0.02 0.52 -0.20 -0.55 8.47 8.26 1djhA1 GLN 533 HA -0.02 -0.02 0.49 -0.75 4.36 4.06 1djhA1 GLN 533 HB2 -0.00 0.03 0.08 -0.04 2.15 2.22 1djhA1 GLN 533 HB3 0.00 0.25 0.36 -0.04 2.02 2.59 1djhA1 GLN 533 HG2 -0.01 -0.09 -0.01 -0.04 2.40 2.25 1djhA1 GLN 533 HG3 -0.00 -0.02 -0.08 -0.04 2.39 2.24 1djhA1 GLN 533 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.92 1djhA1 GLN 533 HE22 -0.01 -0.03 -0.05 -0.04 7.69 7.56 1djhA1 GLU 534 H 0.02 0.54 0.04 -0.55 8.60 8.66 1djhA1 GLU 534 HA 0.00 0.18 0.80 -0.75 4.29 4.51 1djhA1 GLU 534 HB2 0.03 -0.01 -0.02 -0.04 2.09 2.05 1djhA1 GLU 534 HB3 0.02 -0.03 0.03 -0.04 1.99 1.96 1djhA1 GLU 534 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.25 1djhA1 GLU 534 HG3 0.01 0.03 0.01 -0.04 2.34 2.34 1djhA1 SER 535 H 0.06 0.63 0.02 -0.55 8.46 8.63 1djhA1 SER 535 HA 0.05 0.18 0.91 -0.75 4.49 4.88 1djhA1 SER 535 HB2 0.32 -0.00 0.22 -0.04 3.95 4.44 1djhA1 SER 535 HB3 0.20 -0.02 0.18 -0.04 3.93 4.25 1djhA1 GLY 536 H -0.00 0.27 -0.31 -0.55 8.43 7.85 1djhA1 GLY 536 HA2 0.01 0.03 0.44 -0.51 4.01 3.98 1djhA1 GLY 536 HA3 -0.08 0.05 0.34 -0.51 4.01 3.81 1djhA1 ASN 537 H -0.07 0.10 -0.13 -0.55 8.53 7.89 1djhA1 ASN 537 HA -0.10 0.21 0.58 -0.75 4.76 4.70 1djhA1 ASN 537 HB2 -0.12 0.05 -0.04 -0.04 2.88 2.73 1djhA1 ASN 537 HB3 -0.05 -0.07 0.03 -0.04 2.79 2.65 1djhA1 ASN 537 HD21 -0.01 0.55 -0.03 -0.04 7.03 7.49 1djhA1 ASN 537 HD22 -0.10 0.51 -0.11 -0.04 7.74 8.00 1djhA1 GLY 538 H -0.03 0.10 -0.31 -0.55 8.43 7.65 1djhA1 GLY 538 HA2 -0.07 0.10 0.43 -0.51 4.01 3.96 1djhA1 GLY 538 HA3 -0.05 -0.01 0.32 -0.51 4.01 3.76 1djhA1 PHE 539 H -0.19 0.56 -0.05 -0.55 8.34 8.11 1djhA1 PHE 539 HA -1.12 -0.04 0.33 -0.75 4.62 3.04 1djhA1 PHE 539 HB2 -0.21 0.05 0.01 -0.04 3.15 2.96 1djhA1 PHE 539 HB3 -0.20 0.12 0.06 -0.04 3.06 3.01 1djhA1 PHE 539 HD2 -0.15 0.00 -0.09 -0.04 7.28 7.00 1djhA1 PHE 539 HE2 -0.27 -0.04 -0.12 -0.04 7.38 6.91 1djhA1 PHE 539 HZ -1.38 -0.06 -0.19 -0.04 7.32 5.65 1djhA1 VAL 540 H -0.04 0.39 -0.11 -0.55 8.24 7.92 1djhA1 VAL 540 HA -0.06 0.36 0.32 -0.75 4.13 4.00 1djhA1 VAL 540 HB -0.03 0.05 0.19 -0.04 2.12 2.28 1djhA1 VAL 540 HG13 0.06 -0.01 -0.27 -0.04 0.97 0.70 1djhA1 VAL 540 HG23 -0.02 0.03 0.04 -0.04 0.95 0.95 1djhA1 ARG 541 H -0.04 0.53 -0.14 -0.55 8.46 8.25 1djhA1 ARG 541 HA 0.01 0.01 0.35 -0.75 4.34 3.96 1djhA1 ARG 541 HB2 -0.02 0.07 0.23 -0.04 1.90 2.14 1djhA1 ARG 541 HB3 0.03 -0.06 0.05 -0.04 1.80 1.78 1djhA1 ARG 541 HG2 0.02 -0.06 0.08 -0.04 1.67 1.67 1djhA1 ARG 541 HG3 0.00 0.08 0.12 -0.04 1.67 1.84 1djhA1 ARG 541 HD2 0.03 -0.09 0.04 -0.04 3.22 3.17 1djhA1 ARG 541 HD3 0.04 0.14 0.12 -0.04 3.22 3.48 1djhA1 HIS 542 H -0.04 0.63 -0.21 -0.55 8.41 8.25 1djhA1 HIS 542 HA 0.08 -0.07 0.40 -0.75 4.63 4.29 1djhA1 HIS 542 HB2 -0.24 -0.11 0.07 -0.04 3.26 2.95 1djhA1 HIS 542 HB3 -0.14 0.21 0.23 -0.04 3.20 3.46 1djhA1 HIS 542 HD2 0.33 -0.06 0.02 -0.04 6.97 7.21 1djhA1 HIS 542 HE1 0.42 -0.05 -0.18 -0.04 7.75 7.90 1djhA1 ASN 543 H 0.08 0.75 -0.10 -0.55 8.53 8.71 1djhA1 ASN 543 HA -0.05 0.09 0.36 -0.75 4.76 4.41 1djhA1 ASN 543 HB2 -0.03 0.16 0.16 -0.04 2.88 3.12 1djhA1 ASN 543 HB3 -0.02 0.19 0.18 -0.04 2.79 3.10 1djhA1 ASN 543 HD21 -0.48 -0.27 -0.23 -0.04 7.03 6.01 1djhA1 ASN 543 HD22 -0.25 0.02 -0.83 -0.04 7.74 6.64 1djhA1 VAL 544 H -0.02 0.36 -0.63 -0.55 8.24 7.39 1djhA1 VAL 544 HA -0.12 0.22 0.48 -0.75 4.13 3.95 1djhA1 VAL 544 HB -0.01 0.12 0.09 -0.04 2.12 2.28 1djhA1 VAL 544 HG13 -0.08 -0.06 -0.27 -0.04 0.97 0.52 1djhA1 VAL 544 HG23 -0.06 0.03 -0.31 -0.04 0.95 0.57 1djhA1 SER 545 H 0.00 0.32 0.07 -0.55 8.46 8.31 1djhA1 SER 545 HA 0.14 0.11 0.89 -0.75 4.49 4.88 1djhA1 SER 545 HB2 0.10 -0.07 0.10 -0.04 3.95 4.04 1djhA1 SER 545 HB3 0.09 -0.06 0.07 -0.04 3.93 3.99 1djhA1 CYS 546 H -0.05 0.30 -0.03 -0.55 8.50 8.18 1djhA1 CYS 546 HA 0.09 0.20 1.07 -0.75 4.58 5.17 1djhA1 CYS 546 HB2 -0.54 0.10 -0.08 -0.04 2.97 2.41 1djhA1 CYS 546 HB3 -0.04 0.01 -0.11 -0.04 2.97 2.78 1djhA1 LEU 547 H 0.14 0.24 0.14 -0.55 8.37 8.35 1djhA1 LEU 547 HA 0.15 0.17 0.66 -0.75 4.35 4.58 1djhA1 LEU 547 HB2 0.17 0.03 0.07 -0.04 1.64 1.87 1djhA1 LEU 547 HB3 0.17 -0.06 -0.13 -0.04 1.64 1.59 1djhA1 LEU 547 HG 0.16 -0.02 -0.14 -0.04 1.64 1.60 1djhA1 LEU 547 HD13 0.17 0.00 -0.14 -0.04 0.93 0.92 1djhA1 LEU 547 HD23 0.17 0.03 -0.20 -0.04 0.89 0.84 1djhA1 SER 548 H 0.20 0.17 0.23 -0.55 8.46 8.51 1djhA1 SER 548 HA 0.42 0.23 0.92 -0.75 4.49 5.31 1djhA1 SER 548 HB2 0.21 -0.05 0.03 -0.04 3.95 4.10 1djhA1 SER 548 HB3 0.51 -0.06 -0.14 -0.04 3.93 4.20 1djhA1 ARG 549 H 0.37 0.66 0.32 -0.55 8.46 9.26 1djhA1 ARG 549 HA 0.24 0.34 1.04 -0.75 4.34 5.20 1djhA1 ARG 549 HB2 0.20 0.03 -0.08 -0.04 1.90 2.01 1djhA1 ARG 549 HB3 0.23 -0.04 0.07 -0.04 1.80 2.02 1djhA1 ARG 549 HG2 0.31 -0.18 -0.49 -0.04 1.67 1.27 1djhA1 ARG 549 HG3 0.23 0.24 -0.03 -0.04 1.67 2.08 1djhA1 ARG 549 HD2 0.15 0.06 -0.14 -0.04 3.22 3.25 1djhA1 ARG 549 HD3 0.15 -0.04 -0.16 -0.04 3.22 3.12 1djhA1 ILE 550 H 0.22 0.59 0.27 -0.55 8.25 8.78 1djhA1 ILE 550 HA 0.12 0.27 0.94 -0.75 4.18 4.77 1djhA1 ILE 550 HB 0.14 -0.04 -0.04 -0.04 1.89 1.90 1djhA1 ILE 550 HG12 0.10 0.07 -0.28 -0.04 1.49 1.34 1djhA1 ILE 550 HG13 -0.03 -0.03 -0.18 -0.04 1.21 0.93 1djhA1 ILE 550 HG23 -0.22 -0.01 -0.19 -0.04 0.93 0.47 1djhA1 ILE 550 HD13 0.13 -0.01 -0.55 -0.04 0.88 0.41 1djhA1 TYR 551 H -0.45 0.41 0.28 -0.55 8.29 7.97 1djhA1 TYR 551 HA 0.03 0.34 0.78 -0.75 4.56 4.95 1djhA1 TYR 551 HB2 -0.15 0.04 0.01 -0.04 3.06 2.92 1djhA1 TYR 551 HB3 0.08 0.07 -0.21 -0.04 2.98 2.87 1djhA1 TYR 551 HD2 -0.00 0.16 -0.31 -0.04 7.15 6.96 1djhA1 TYR 551 HE2 0.03 -0.02 -0.26 -0.04 6.85 6.57 1djhA1 PRO 552 HA -0.24 -0.08 0.48 -0.51 4.44 4.10 1djhA1 PRO 552 HB2 -0.23 0.10 -0.07 -0.04 2.28 2.04 1djhA1 PRO 552 HB3 -0.03 0.00 0.10 -0.04 2.02 2.05 1djhA1 PRO 552 HG2 -0.52 0.07 -0.01 -0.04 2.03 1.53 1djhA1 PRO 552 HG3 -0.04 0.10 0.10 -0.04 2.03 2.15 1djhA1 PRO 552 HD2 -0.89 0.07 0.07 -0.04 3.68 2.88 1djhA1 PRO 552 HD3 -0.13 0.34 0.18 -0.04 3.65 3.99 1djhA1 ALA 553 H -0.31 0.09 0.19 -0.55 8.40 7.82 1djhA1 ALA 553 HA -0.11 -0.02 0.43 -0.75 4.34 3.88 1djhA1 ALA 553 HB3 -0.29 0.01 0.11 -0.04 1.41 1.20 1djhA1 GLY 554 H 0.04 0.10 0.19 -0.55 8.43 8.21 1djhA1 GLY 554 HA2 0.05 0.18 0.30 -0.51 4.01 4.03 1djhA1 GLY 554 HA3 0.10 0.05 0.32 -0.51 4.01 3.97 1djhA1 TRP 555 H -0.07 -0.01 -0.42 -0.55 7.97 6.93 1djhA1 TRP 555 HA 0.04 0.17 0.51 -0.75 4.62 4.59 1djhA1 TRP 555 HB2 0.02 0.03 0.11 -0.04 3.23 3.36 1djhA1 TRP 555 HB3 0.02 0.01 0.04 -0.04 3.23 3.26 1djhA1 TRP 555 HD1 0.01 -0.04 -0.01 -0.04 7.22 7.13 1djhA1 TRP 555 HE1 -0.01 -0.03 -0.02 -0.04 10.20 10.10 1djhA1 TRP 555 HE3 0.02 -0.03 -0.21 -0.04 7.59 7.33 1djhA1 TRP 555 HZ2 0.00 0.00 -0.07 -0.04 7.44 7.33 1djhA1 TRP 555 HZ3 0.01 0.01 -0.08 -0.04 7.13 7.03 1djhA1 TRP 555 HH2 0.01 0.04 -0.08 -0.04 7.19 7.12 1djhA1 ARG 556 H -0.54 0.58 -0.50 -0.55 8.46 7.44 1djhA1 ARG 556 HA -0.29 0.10 0.65 -0.75 4.34 4.04 1djhA1 ARG 556 HB2 -0.45 0.23 0.06 -0.04 1.90 1.70 1djhA1 ARG 556 HB3 -0.34 -0.02 0.12 -0.04 1.80 1.52 1djhA1 ARG 556 HG2 -1.34 0.00 -0.13 -0.04 1.67 0.16 1djhA1 ARG 556 HG3 -2.19 -0.12 -0.13 -0.04 1.67 -0.80 1djhA1 ARG 556 HD2 -0.40 0.01 -0.07 -0.04 3.22 2.71 1djhA1 ARG 556 HD3 -0.32 0.17 -0.40 -0.04 3.22 2.62 1djhA1 THR 557 H 0.07 0.53 -0.37 -0.55 8.28 7.96 1djhA1 THR 557 HA 0.05 0.14 0.38 -0.75 4.39 4.20 1djhA1 THR 557 HB 0.07 -0.09 0.10 -0.04 4.32 4.37 1djhA1 THR 557 HG23 0.10 0.03 -0.01 -0.04 1.22 1.31 1djhA1 ASP 558 H 0.01 0.05 -0.55 -0.55 8.40 7.37 1djhA1 ASP 558 HA 0.02 0.11 0.69 -0.75 4.63 4.70 1djhA1 ASP 558 HB2 0.02 0.08 0.10 -0.04 2.71 2.88 1djhA1 ASP 558 HB3 0.05 0.01 0.03 -0.04 2.70 2.76 1djhA1 SER 559 H -0.04 0.43 -0.33 -0.55 8.46 7.97 1djhA1 SER 559 HA -0.04 0.08 0.29 -0.75 4.49 4.06 1djhA1 SER 559 HB2 -0.03 0.22 -0.19 -0.04 3.95 3.91 1djhA1 SER 559 HB3 -0.05 -0.03 0.12 -0.04 3.93 3.93 1djhA1 SER 560 H -0.07 -0.20 -0.39 -0.55 8.46 7.25 1djhA1 SER 560 HA -0.05 0.15 0.32 -0.75 4.49 4.15 1djhA1 SER 560 HB2 -0.01 0.03 0.05 -0.04 3.95 3.98 1djhA1 SER 560 HB3 0.00 0.00 -0.00 -0.04 3.93 3.89 1djhA1 ASN 561 H -0.08 0.15 0.14 -0.55 8.53 8.21 1djhA1 ASN 561 HA -0.14 0.16 0.98 -0.75 4.76 5.01 1djhA1 ASN 561 HB2 -0.16 -0.08 0.02 -0.04 2.88 2.63 1djhA1 ASN 561 HB3 -0.31 0.16 -0.05 -0.04 2.79 2.55 1djhA1 ASN 561 HD21 -0.16 0.37 0.02 -0.04 7.03 7.22 1djhA1 ASN 561 HD22 -0.16 -0.05 -0.05 -0.04 7.74 7.45 1djhA1 TYR 562 H -0.36 0.14 0.08 -0.55 8.29 7.59 1djhA1 TYR 562 HA -0.05 0.14 0.67 -0.75 4.56 4.57 1djhA1 TYR 562 HB2 -0.07 -0.00 0.08 -0.04 3.06 3.02 1djhA1 TYR 562 HB3 -0.09 -0.08 0.03 -0.04 2.98 2.79 1djhA1 TYR 562 HD2 -0.15 0.06 -0.18 -0.04 7.15 6.83 1djhA1 TYR 562 HE2 -0.14 0.06 -0.18 -0.04 6.85 6.55 1djhA1 SER 563 H 0.09 0.10 0.10 -0.55 8.46 8.21 1djhA1 SER 563 HA -0.13 0.22 0.65 -0.75 4.49 4.47 1djhA1 SER 563 HB2 -0.05 0.08 0.05 -0.04 3.95 3.98 1djhA1 SER 563 HB3 -0.02 -0.01 0.14 -0.04 3.93 4.00 1djhA1 PRO 564 HA -0.34 0.09 0.34 -0.51 4.44 4.02 1djhA1 PRO 564 HB2 -2.12 0.10 -0.14 -0.04 2.28 0.07 1djhA1 PRO 564 HB3 -0.33 0.13 -0.01 -0.04 2.02 1.77 1djhA1 PRO 564 HG2 -0.57 -0.03 0.02 -0.04 2.03 1.41 1djhA1 PRO 564 HG3 -0.06 0.18 0.04 -0.04 2.03 2.15 1djhA1 PRO 564 HD2 -0.17 0.02 0.27 -0.04 3.68 3.76 1djhA1 PRO 564 HD3 -0.28 0.33 0.18 -0.04 3.65 3.84 1djhA1 VAL 565 H -0.39 0.15 -0.15 -0.55 8.24 7.29 1djhA1 VAL 565 HA -0.06 0.16 0.29 -0.75 4.13 3.76 1djhA1 VAL 565 HB -0.05 -0.08 0.00 -0.04 2.12 1.95 1djhA1 VAL 565 HG13 0.09 0.02 -0.23 -0.04 0.97 0.82 1djhA1 VAL 565 HG23 0.18 0.03 -0.06 -0.04 0.95 1.06 1djhA1 GLU 566 H -0.11 0.11 -0.37 -0.55 8.60 7.69 1djhA1 GLU 566 HA -0.03 0.05 0.27 -0.75 4.29 3.83 1djhA1 GLU 566 HB2 -0.04 0.01 0.01 -0.04 2.09 2.03 1djhA1 GLU 566 HB3 -0.04 -0.03 0.03 -0.04 1.99 1.91 1djhA1 GLU 566 HG2 -0.04 0.13 -0.04 -0.04 2.34 2.34 1djhA1 GLU 566 HG3 -0.05 -0.01 -0.20 -0.04 2.34 2.04 1djhA1 MET 567 H -0.18 0.37 -0.46 -0.55 8.47 7.66 1djhA1 MET 567 HA -0.12 0.06 0.47 -0.75 4.52 4.18 1djhA1 MET 567 HB2 -0.15 0.17 0.01 -0.04 2.15 2.14 1djhA1 MET 567 HB3 -0.07 -0.03 -0.07 -0.04 2.03 1.81 1djhA1 MET 567 HG2 -0.03 0.02 -0.03 -0.04 2.63 2.54 1djhA1 MET 567 HG3 0.07 -0.02 -0.11 -0.04 2.56 2.46 1djhA1 MET 567 HE3 -0.23 -0.01 -0.09 -0.04 2.10 1.74 1djhA1 TRP 568 H -0.14 0.44 0.01 -0.55 7.97 7.73 1djhA1 TRP 568 HA -0.03 0.25 0.42 -0.75 4.62 4.51 1djhA1 TRP 568 HB2 -0.01 -0.00 0.11 -0.04 3.23 3.28 1djhA1 TRP 568 HB3 -0.04 0.03 -0.03 -0.04 3.23 3.15 1djhA1 TRP 568 HD1 0.03 0.34 -0.01 -0.04 7.22 7.54 1djhA1 TRP 568 HE1 0.15 0.05 -0.03 -0.04 10.20 10.33 1djhA1 TRP 568 HE3 -0.03 0.00 -0.10 -0.04 7.59 7.42 1djhA1 TRP 568 HZ2 -0.48 0.07 -0.05 -0.04 7.44 6.93 1djhA1 TRP 568 HZ3 -0.06 -0.02 -0.15 -0.04 7.13 6.86 1djhA1 TRP 568 HH2 -0.21 0.05 -0.12 -0.04 7.19 6.87 1djhA1 ASN 569 H 0.15 0.57 -0.26 -0.55 8.53 8.44 1djhA1 ASN 569 HA 0.18 0.03 0.32 -0.75 4.76 4.54 1djhA1 ASN 569 HB2 0.04 0.15 -0.01 -0.04 2.88 3.01 1djhA1 ASN 569 HB3 0.09 -0.16 0.03 -0.04 2.79 2.71 1djhA1 ASN 569 HD21 0.06 0.02 -0.60 -0.04 7.03 6.47 1djhA1 ASN 569 HD22 0.03 -0.07 -0.15 -0.04 7.74 7.51 1djhA1 GLY 570 H -0.02 0.38 -0.78 -0.55 8.43 7.47 1djhA1 GLY 570 HA2 -0.06 0.05 0.67 -0.51 4.01 4.16 1djhA1 GLY 570 HA3 -0.23 -0.06 0.25 -0.51 4.01 3.46 1djhA1 GLY 571 H 0.04 0.70 -0.28 -0.55 8.43 8.34 1djhA1 GLY 571 HA2 0.00 0.04 0.27 -0.51 4.01 3.81 1djhA1 GLY 571 HA3 -0.04 0.14 0.47 -0.51 4.01 4.07 1djhA1 CYS 572 H -0.07 0.30 -0.20 -0.55 8.50 7.98 1djhA1 CYS 572 HA -0.05 0.05 0.42 -0.75 4.58 4.24 1djhA1 CYS 572 HB2 -0.00 -0.12 -0.20 -0.04 2.97 2.61 1djhA1 CYS 572 HB3 -0.00 -0.06 -0.20 -0.04 2.97 2.67 1djhA1 GLN 573 H 0.13 0.07 0.26 -0.55 8.47 8.38 1djhA1 GLN 573 HA 0.20 0.12 0.80 -0.75 4.36 4.73 1djhA1 GLN 573 HB2 0.16 -0.18 0.15 -0.04 2.15 2.23 1djhA1 GLN 573 HB3 0.15 0.22 0.17 -0.04 2.02 2.52 1djhA1 GLN 573 HG2 0.10 0.25 0.04 -0.04 2.40 2.75 1djhA1 GLN 573 HG3 0.08 0.12 -0.02 -0.04 2.39 2.53 1djhA1 GLN 573 HE21 0.07 0.50 0.25 -0.04 6.97 7.74 1djhA1 GLN 573 HE22 0.08 0.62 0.30 -0.04 7.69 8.65 1djhA1 ILE 574 H 0.19 0.38 0.14 -0.55 8.25 8.41 1djhA1 ILE 574 HA 0.20 0.31 0.76 -0.75 4.18 4.70 1djhA1 ILE 574 HB 0.19 -0.03 0.04 -0.04 1.89 2.05 1djhA1 ILE 574 HG12 0.13 0.12 -0.27 -0.04 1.49 1.43 1djhA1 ILE 574 HG13 0.16 -0.03 -0.12 -0.04 1.21 1.18 1djhA1 ILE 574 HG23 0.14 -0.02 -0.11 -0.04 0.93 0.91 1djhA1 ILE 574 HD13 0.13 -0.00 -0.19 -0.04 0.88 0.79 1djhA1 VAL 575 H 0.39 0.50 -0.20 -0.55 8.24 8.38 1djhA1 VAL 575 HA 0.24 -0.05 0.61 -0.75 4.13 4.18 1djhA1 VAL 575 HB 0.51 0.06 0.09 -0.04 2.12 2.73 1djhA1 VAL 575 HG13 0.10 -0.04 -0.18 -0.04 0.97 0.81 1djhA1 VAL 575 HG23 0.23 0.01 -0.30 -0.04 0.95 0.85 1djhA1 ALA 576 H 0.23 0.56 0.22 -0.55 8.40 8.86 1djhA1 ALA 576 HA 0.10 0.27 0.25 -0.75 4.34 4.21 1djhA1 ALA 576 HB3 0.18 -0.01 -0.19 -0.04 1.41 1.35 1djhA1 LEU 577 H -0.02 0.52 0.33 -0.55 8.37 8.65 1djhA1 LEU 577 HA -0.18 0.09 0.86 -0.75 4.35 4.36 1djhA1 LEU 577 HB2 -0.42 0.12 -0.01 -0.04 1.64 1.28 1djhA1 LEU 577 HB3 -0.32 -0.01 -0.10 -0.04 1.64 1.17 1djhA1 LEU 577 HG -0.74 0.15 -0.17 -0.04 1.64 0.84 1djhA1 LEU 577 HD13 -0.39 -0.01 -0.17 -0.04 0.93 0.32 1djhA1 LEU 577 HD23 -0.76 -0.01 -0.33 -0.04 0.89 -0.26 1djhA1 ASN 578 H -0.11 0.17 0.07 -0.55 8.53 8.11 1djhA1 ASN 578 HA 0.02 0.17 0.70 -0.75 4.76 4.90 1djhA1 ASN 578 HB2 -0.06 0.13 0.19 -0.04 2.88 3.10 1djhA1 ASN 578 HB3 -0.04 0.02 0.10 -0.04 2.79 2.83 1djhA1 ASN 578 HD21 -0.03 -0.11 -0.04 -0.04 7.03 6.81 1djhA1 ASN 578 HD22 -0.07 0.41 -0.31 -0.04 7.74 7.73 1djhA1 PHE 579 H 0.20 0.24 0.19 -0.55 8.34 8.42 1djhA1 PHE 579 HA -0.13 0.06 0.25 -0.75 4.62 4.05 1djhA1 PHE 579 HB2 -0.13 -0.03 0.10 -0.04 3.15 3.05 1djhA1 PHE 579 HB3 -0.09 0.05 -0.05 -0.04 3.06 2.93 1djhA1 PHE 579 HD2 -0.12 -0.01 -0.05 -0.04 7.28 7.06 1djhA1 PHE 579 HE2 -0.17 0.17 -0.10 -0.04 7.38 7.24 1djhA1 PHE 579 HZ 0.14 0.02 -0.16 -0.04 7.32 7.29 1djhA1 GLN 580 H -0.01 0.03 -0.54 -0.55 8.47 7.41 1djhA1 GLN 580 HA -0.02 0.13 0.55 -0.75 4.36 4.26 1djhA1 GLN 580 HB2 -0.04 0.05 0.11 -0.04 2.15 2.23 1djhA1 GLN 580 HB3 -0.05 0.06 0.05 -0.04 2.02 2.03 1djhA1 GLN 580 HG2 -0.05 0.02 -0.44 -0.04 2.40 1.89 1djhA1 GLN 580 HG3 -0.05 0.02 -0.47 -0.04 2.39 1.85 1djhA1 GLN 580 HE21 -0.14 -0.08 -0.10 -0.04 6.97 6.61 1djhA1 GLN 580 HE22 -0.08 0.35 -0.21 -0.04 7.69 7.71 1djhA1 THR 581 H -0.07 0.45 -0.32 -0.55 8.28 7.79 1djhA1 THR 581 HA -0.06 0.20 0.88 -0.75 4.39 4.65 1djhA1 THR 581 HB -0.09 0.01 0.14 -0.04 4.32 4.35 1djhA1 THR 581 HG23 -0.06 -0.04 -0.20 -0.04 1.22 0.87 1djhA1 PRO 582 HA -0.11 0.12 0.44 -0.51 4.44 4.38 1djhA1 PRO 582 HB2 -0.14 -0.10 -0.07 -0.04 2.28 1.94 1djhA1 PRO 582 HB3 -0.13 0.23 -0.03 -0.04 2.02 2.06 1djhA1 PRO 582 HG2 -0.07 -0.06 0.03 -0.04 2.03 1.90 1djhA1 PRO 582 HG3 -0.07 0.09 -0.01 -0.04 2.03 2.00 1djhA1 PRO 582 HD2 -0.06 -0.01 0.19 -0.04 3.68 3.76 1djhA1 PRO 582 HD3 -0.06 0.42 0.36 -0.04 3.65 4.33 1djhA1 GLY 583 H -0.13 0.31 0.25 -0.55 8.43 8.31 1djhA1 GLY 583 HA2 -0.13 0.08 0.36 -0.51 4.01 3.80 1djhA1 GLY 583 HA3 -0.08 0.07 0.42 -0.51 4.01 3.91 1djhA1 PRO 584 HA 0.03 0.12 0.36 -0.51 4.44 4.44 1djhA1 PRO 584 HB2 0.05 0.03 -0.06 -0.04 2.28 2.26 1djhA1 PRO 584 HB3 0.09 0.07 0.02 -0.04 2.02 2.17 1djhA1 PRO 584 HG2 0.03 0.06 0.04 -0.04 2.03 2.12 1djhA1 PRO 584 HG3 0.04 0.08 0.02 -0.04 2.03 2.13 1djhA1 PRO 584 HD2 -0.02 0.11 0.19 -0.04 3.68 3.92 1djhA1 PRO 584 HD3 -0.05 0.17 0.19 -0.04 3.65 3.92 1djhA1 GLU 585 H -0.04 0.14 -0.28 -0.55 8.60 7.88 1djhA1 GLU 585 HA -0.02 0.03 0.39 -0.75 4.29 3.94 1djhA1 GLU 585 HB2 -0.11 -0.01 -0.04 -0.04 2.09 1.87 1djhA1 GLU 585 HB3 -0.18 0.16 -0.11 -0.04 1.99 1.83 1djhA1 GLU 585 HG2 -0.11 0.15 -0.61 -0.04 2.34 1.74 1djhA1 GLU 585 HG3 -0.06 -0.11 -0.24 -0.04 2.34 1.89 1djhA1 MET 586 H -0.08 0.15 -0.24 -0.55 8.47 7.75 1djhA1 MET 586 HA -0.08 0.08 0.46 -0.75 4.52 4.23 1djhA1 MET 586 HB2 -0.13 -0.01 0.10 -0.04 2.15 2.07 1djhA1 MET 586 HB3 -0.16 0.07 -0.07 -0.04 2.03 1.83 1djhA1 MET 586 HG2 -0.22 -0.11 -0.07 -0.04 2.63 2.18 1djhA1 MET 586 HG3 -0.23 0.21 -0.09 -0.04 2.56 2.40 1djhA1 MET 586 HE3 -1.02 0.05 -0.04 -0.04 2.10 1.05 1djhA1 ASP 587 H -0.01 0.36 -0.21 -0.55 8.40 7.98 1djhA1 ASP 587 HA 0.04 0.10 0.30 -0.75 4.63 4.32 1djhA1 ASP 587 HB2 0.04 0.03 0.17 -0.04 2.71 2.91 1djhA1 ASP 587 HB3 0.07 -0.04 -0.10 -0.04 2.70 2.59 1djhA1 VAL 588 H 0.07 0.63 -0.16 -0.55 8.24 8.23 1djhA1 VAL 588 HA 0.09 0.01 0.32 -0.75 4.13 3.79 1djhA1 VAL 588 HB 0.11 0.07 0.12 -0.04 2.12 2.38 1djhA1 VAL 588 HG13 0.24 -0.02 -0.19 -0.04 0.97 0.96 1djhA1 VAL 588 HG23 0.09 0.00 -0.05 -0.04 0.95 0.96 1djhA1 TYR 589 H 0.22 0.42 -0.28 -0.55 8.29 8.11 1djhA1 TYR 589 HA 0.54 -0.03 0.35 -0.75 4.56 4.67 1djhA1 TYR 589 HB2 -0.01 0.10 0.18 -0.04 3.06 3.29 1djhA1 TYR 589 HB3 -0.03 0.09 0.10 -0.04 2.98 3.11 1djhA1 TYR 589 HD2 0.06 -0.02 -0.10 -0.04 7.15 7.05 1djhA1 TYR 589 HE2 0.27 -0.05 0.01 -0.04 6.85 7.05 1djhA1 LEU 590 H 0.18 0.78 -0.06 -0.55 8.37 8.73 1djhA1 LEU 590 HA 0.24 0.08 0.46 -0.75 4.35 4.37 1djhA1 LEU 590 HB2 0.06 0.01 0.04 -0.04 1.64 1.72 1djhA1 LEU 590 HB3 0.08 0.04 0.03 -0.04 1.64 1.75 1djhA1 LEU 590 HG -0.04 -0.01 0.02 -0.04 1.64 1.56 1djhA1 LEU 590 HD13 -0.04 -0.00 -0.04 -0.04 0.93 0.81 1djhA1 LEU 590 HD23 0.12 0.01 -0.10 -0.04 0.89 0.88 1djhA1 GLY 591 H 0.13 0.35 -0.41 -0.55 8.43 7.95 1djhA1 GLY 591 HA2 0.16 0.08 0.54 -0.51 4.01 4.28 1djhA1 GLY 591 HA3 0.13 -0.03 0.27 -0.51 4.01 3.87 1djhA1 CYS 592 H 0.05 0.57 -0.09 -0.55 8.50 8.48 1djhA1 CYS 592 HA -0.20 -0.06 0.33 -0.75 4.58 3.90 1djhA1 CYS 592 HB2 -0.34 -0.09 0.06 -0.04 2.97 2.56 1djhA1 CYS 592 HB3 -0.46 0.26 0.18 -0.04 2.97 2.91 1djhA1 PHE 593 H -0.02 0.46 -0.17 -0.55 8.34 8.06 1djhA1 PHE 593 HA -0.06 0.08 0.51 -0.75 4.62 4.40 1djhA1 PHE 593 HB2 0.03 0.05 0.03 -0.04 3.15 3.22 1djhA1 PHE 593 HB3 0.03 0.04 0.07 -0.04 3.06 3.15 1djhA1 PHE 593 HD2 -0.24 0.06 -0.15 -0.04 7.28 6.91 1djhA1 PHE 593 HE2 -0.42 0.05 -0.29 -0.04 7.38 6.69 1djhA1 PHE 593 HZ -0.14 -0.00 -0.48 -0.04 7.32 6.66 1djhA1 GLN 594 H 0.11 0.33 -0.60 -0.55 8.47 7.76 1djhA1 GLN 594 HA 0.05 0.07 0.54 -0.75 4.36 4.27 1djhA1 GLN 594 HB2 -0.04 0.06 0.14 -0.04 2.15 2.28 1djhA1 GLN 594 HB3 0.08 0.15 0.18 -0.04 2.02 2.39 1djhA1 GLN 594 HG2 -0.96 -0.08 0.01 -0.04 2.40 1.33 1djhA1 GLN 594 HG3 -0.68 -0.05 -0.15 -0.04 2.39 1.46 1djhA1 GLN 594 HE21 -0.17 -0.00 0.02 -0.04 6.97 6.78 1djhA1 GLN 594 HE22 -0.48 -0.06 -0.01 -0.04 7.69 7.10 1djhA1 ASP 595 H 0.14 0.30 -0.26 -0.55 8.40 8.03 1djhA1 ASP 595 HA 0.38 0.06 0.39 -0.75 4.63 4.70 1djhA1 ASP 595 HB2 0.09 0.06 0.18 -0.04 2.71 3.00 1djhA1 ASP 595 HB3 -0.03 0.07 0.06 -0.04 2.70 2.76 1djhA1 ASN 596 H 0.31 0.10 0.24 -0.55 8.53 8.64 1djhA1 ASN 596 HA 0.02 0.00 0.44 -0.75 4.76 4.46 1djhA1 ASN 596 HB2 -0.20 -0.06 0.08 -0.04 2.88 2.65 1djhA1 ASN 596 HB3 -0.02 0.15 0.09 -0.04 2.79 2.97 1djhA1 ASN 596 HD21 -0.16 -0.07 0.06 -0.04 7.03 6.82 1djhA1 ASN 596 HD22 -0.07 0.57 0.25 -0.04 7.74 8.46 1djhA1 GLY 597 H 0.23 0.54 -0.23 -0.55 8.43 8.42 1djhA1 GLY 597 HA2 0.13 0.10 -0.34 -0.51 4.01 3.38 1djhA1 GLY 597 HA3 0.14 -0.19 -0.03 -0.51 4.01 3.42 1djhA1 GLY 598 H 0.13 0.54 -0.81 -0.55 8.43 7.74 1djhA1 GLY 598 HA2 0.15 0.53 0.38 -0.51 4.01 4.55 1djhA1 GLY 598 HA3 0.10 -0.02 0.41 -0.51 4.01 3.99 1djhA1 CYS 599 H 0.14 0.31 -0.19 -0.55 8.50 8.21 1djhA1 CYS 599 HA 0.19 0.26 0.61 -0.75 4.58 4.89 1djhA1 CYS 599 HB2 0.50 -0.12 0.20 -0.04 2.97 3.50 1djhA1 CYS 599 HB3 0.24 0.02 0.13 -0.04 2.97 3.31 1djhA1 GLY 600 H 0.18 0.11 -0.32 -0.55 8.43 7.86 1djhA1 GLY 600 HA2 -0.06 -0.02 0.25 -0.51 4.01 3.66 1djhA1 GLY 600 HA3 -0.04 0.30 0.60 -0.51 4.01 4.36 1djhA1 TYR 601 H 0.17 0.16 -0.24 -0.55 8.29 7.83 1djhA1 TYR 601 HA 0.08 0.35 0.87 -0.75 4.56 5.11 1djhA1 TYR 601 HB2 -0.38 -0.06 0.02 -0.04 3.06 2.60 1djhA1 TYR 601 HB3 -0.45 -0.05 -0.07 -0.04 2.98 2.37 1djhA1 TYR 601 HD2 -0.11 0.04 -0.20 -0.04 7.15 6.84 1djhA1 TYR 601 HE2 0.04 0.08 -0.17 -0.04 6.85 6.77 1djhA1 VAL 602 H 0.19 0.63 0.16 -0.55 8.24 8.67 1djhA1 VAL 602 HA -0.01 0.09 0.90 -0.75 4.13 4.35 1djhA1 VAL 602 HB -0.29 -0.03 0.04 -0.04 2.12 1.81 1djhA1 VAL 602 HG13 -0.27 0.00 -0.17 -0.04 0.97 0.49 1djhA1 VAL 602 HG23 -0.12 0.02 -0.31 -0.04 0.95 0.50 1djhA1 LEU 603 H -0.03 0.07 0.08 -0.55 8.37 7.94 1djhA1 LEU 603 HA -0.37 0.16 0.54 -0.75 4.35 3.93 1djhA1 LEU 603 HB2 -0.12 -0.01 0.11 -0.04 1.64 1.57 1djhA1 LEU 603 HB3 -0.17 -0.11 0.14 -0.04 1.64 1.45 1djhA1 LEU 603 HG -0.26 0.33 -0.14 -0.04 1.64 1.54 1djhA1 LEU 603 HD13 -0.58 0.06 0.02 -0.04 0.93 0.40 1djhA1 LEU 603 HD23 -0.13 -0.06 0.05 -0.04 0.89 0.71 1djhA1 LYS 604 H -0.29 0.73 0.39 -0.55 8.42 8.70 1djhA1 LYS 604 HA -0.23 0.01 0.36 -0.75 4.32 3.70 1djhA1 LYS 604 HB2 -0.23 0.22 0.08 -0.04 1.87 1.89 1djhA1 LYS 604 HB3 -0.23 -0.02 -0.10 -0.04 1.79 1.41 1djhA1 LYS 604 HG2 -0.13 -0.10 -0.05 -0.04 1.46 1.14 1djhA1 LYS 604 HG3 -0.15 -0.08 -0.17 -0.04 1.46 1.02 1djhA1 LYS 604 HD2 -0.04 0.04 -0.37 -0.04 1.69 1.28 1djhA1 LYS 604 HD3 -0.13 0.01 -0.13 -0.04 1.68 1.38 1djhA1 LYS 604 HE2 -0.10 0.00 0.02 -0.04 2.99 2.87 1djhA1 LYS 604 HE3 -0.04 -0.26 0.02 -0.04 2.99 2.67 1djhA1 PRO 605 HA -0.30 0.09 0.46 -0.51 4.44 4.18 1djhA1 PRO 605 HB2 -1.29 -0.18 -0.06 -0.04 2.28 0.71 1djhA1 PRO 605 HB3 -0.46 0.06 0.10 -0.04 2.02 1.68 1djhA1 PRO 605 HG2 -0.60 -0.04 0.01 -0.04 2.03 1.36 1djhA1 PRO 605 HG3 -0.34 0.08 -0.02 -0.04 2.03 1.71 1djhA1 PRO 605 HD2 -0.25 0.15 0.18 -0.04 3.68 3.72 1djhA1 PRO 605 HD3 -0.25 0.23 0.13 -0.04 3.65 3.72 1djhA1 ALA 606 H -0.27 0.13 0.14 -0.55 8.40 7.85 1djhA1 ALA 606 HA -0.17 0.20 0.29 -0.75 4.34 3.91 1djhA1 ALA 606 HB3 -0.08 0.00 0.08 -0.04 1.41 1.37 1djhA1 PHE 607 H -0.36 0.07 -0.16 -0.55 8.34 7.34 1djhA1 PHE 607 HA 0.05 0.06 0.38 -0.75 4.62 4.36 1djhA1 PHE 607 HB2 0.20 -0.03 0.08 -0.04 3.15 3.35 1djhA1 PHE 607 HB3 0.24 -0.05 0.05 -0.04 3.06 3.26 1djhA1 PHE 607 HD2 -0.13 0.06 -0.34 -0.04 7.28 6.82 1djhA1 PHE 607 HE2 -0.36 0.08 -0.07 -0.04 7.38 6.99 1djhA1 PHE 607 HZ -0.31 0.00 -0.08 -0.04 7.32 6.89 1djhA1 LEU 608 H -0.39 0.42 -0.65 -0.55 8.37 7.20 1djhA1 LEU 608 HA 0.04 0.11 0.61 -0.75 4.35 4.36 1djhA1 LEU 608 HB2 -0.23 0.10 0.01 -0.04 1.64 1.48 1djhA1 LEU 608 HB3 -0.08 0.11 0.09 -0.04 1.64 1.72 1djhA1 LEU 608 HG 0.08 -0.21 -0.17 -0.04 1.64 1.30 1djhA1 LEU 608 HD13 0.00 0.00 -0.05 -0.04 0.93 0.85 1djhA1 LEU 608 HD23 0.18 0.02 -0.17 -0.04 0.89 0.88 1djhA1 ARG 609 H -0.12 0.55 -0.42 -0.55 8.46 7.91 1djhA1 ARG 609 HA -0.36 0.29 0.85 -0.75 4.34 4.36 1djhA1 ARG 609 HB2 -0.18 -0.05 0.06 -0.04 1.90 1.69 1djhA1 ARG 609 HB3 -0.39 -0.07 0.17 -0.04 1.80 1.46 1djhA1 ARG 609 HG2 -0.39 0.16 -0.16 -0.04 1.67 1.24 1djhA1 ARG 609 HG3 -0.26 0.11 -0.44 -0.04 1.67 1.04 1djhA1 ARG 609 HD2 -0.11 -0.11 0.00 -0.04 3.22 2.97 1djhA1 ARG 609 HD3 -0.24 0.11 0.03 -0.04 3.22 3.08 1djhA1 ASP 610 H -0.02 0.26 -0.27 -0.55 8.40 7.82 1djhA1 ASP 610 HA 0.00 0.21 0.93 -0.75 4.63 5.02 1djhA1 ASP 610 HB2 0.05 0.03 -0.03 -0.04 2.71 2.71 1djhA1 ASP 610 HB3 0.09 0.07 0.16 -0.04 2.70 2.98 1djhA1 PRO 611 HA 0.02 0.18 0.39 -0.51 4.44 4.52 1djhA1 PRO 611 HB2 0.04 0.00 0.00 -0.04 2.28 2.28 1djhA1 PRO 611 HB3 0.04 0.09 0.10 -0.04 2.02 2.21 1djhA1 PRO 611 HG2 0.04 -0.04 0.01 -0.04 2.03 1.99 1djhA1 PRO 611 HG3 0.04 0.06 0.07 -0.04 2.03 2.15 1djhA1 PRO 611 HD2 0.03 -0.00 0.21 -0.04 3.68 3.87 1djhA1 PRO 611 HD3 0.01 0.35 0.20 -0.04 3.65 4.18 1djhA1 ASN 612 H 0.05 0.02 -0.60 -0.55 8.53 7.44 1djhA1 ASN 612 HA 0.05 0.24 0.80 -0.75 4.76 5.09 1djhA1 ASN 612 HB2 0.05 -0.04 0.06 -0.04 2.88 2.92 1djhA1 ASN 612 HB3 0.05 -0.02 0.14 -0.04 2.79 2.92 1djhA1 ASN 612 HD21 0.03 0.01 -0.03 -0.04 7.03 7.01 1djhA1 ASN 612 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.71 1djhA1 THR 613 H 0.06 0.45 -0.38 -0.55 8.28 7.86 1djhA1 THR 613 HA 0.15 -0.06 0.59 -0.75 4.39 4.32 1djhA1 THR 613 HB 0.06 0.20 0.16 -0.04 4.32 4.70 1djhA1 THR 613 HG23 0.07 -0.06 -0.08 -0.04 1.22 1.11 1djhA1 THR 614 H 0.24 0.08 0.19 -0.55 8.28 8.25 1djhA1 THR 614 HA 0.03 0.27 0.91 -0.75 4.39 4.85 1djhA1 THR 614 HB 0.09 -0.02 0.18 -0.04 4.32 4.53 1djhA1 THR 614 HG23 0.11 0.02 -0.01 -0.04 1.22 1.29 1djhA1 PHE 615 H -0.08 0.05 -0.18 -0.55 8.34 7.59 1djhA1 PHE 615 HA -1.16 0.02 0.44 -0.75 4.62 3.17 1djhA1 PHE 615 HB2 -1.49 -0.07 0.02 -0.04 3.15 1.56 1djhA1 PHE 615 HB3 -0.47 0.14 -0.03 -0.04 3.06 2.65 1djhA1 PHE 615 HD2 -1.59 0.06 -0.15 -0.04 7.28 5.55 1djhA1 PHE 615 HE2 -0.39 0.18 -0.05 -0.04 7.38 7.09 1djhA1 PHE 615 HZ -0.20 -0.04 -0.00 -0.04 7.32 7.04 1djhA1 ASN 616 H -1.27 0.20 -0.09 -0.55 8.53 6.83 1djhA1 ASN 616 HA -0.65 0.16 0.48 -0.75 4.76 4.00 1djhA1 ASN 616 HB2 -0.29 0.16 -0.20 -0.04 2.88 2.51 1djhA1 ASN 616 HB3 -0.33 0.15 0.11 -0.04 2.79 2.68 1djhA1 ASN 616 HD21 -0.11 0.06 0.01 -0.04 7.03 6.95 1djhA1 ASN 616 HD22 -0.13 0.05 -0.00 -0.04 7.74 7.62 1djhA1 SER 617 H -0.95 0.37 0.02 -0.55 8.46 7.35 1djhA1 SER 617 HA -0.52 0.03 0.34 -0.75 4.49 3.58 1djhA1 SER 617 HB2 0.02 -0.10 0.12 -0.04 3.95 3.95 1djhA1 SER 617 HB3 -0.07 0.23 0.12 -0.04 3.93 4.16 1djhA1 ARG 618 H -0.30 0.02 -0.69 -0.55 8.46 6.94 1djhA1 ARG 618 HA -0.09 0.05 0.57 -0.75 4.34 4.11 1djhA1 ARG 618 HB2 -0.13 0.01 0.00 -0.04 1.90 1.74 1djhA1 ARG 618 HB3 -0.08 0.04 0.06 -0.04 1.80 1.78 1djhA1 ARG 618 HG2 -0.10 -0.13 -0.12 -0.04 1.67 1.28 1djhA1 ARG 618 HG3 -0.08 0.19 -0.03 -0.04 1.67 1.70 1djhA1 ARG 618 HD2 -0.05 0.05 0.03 -0.04 3.22 3.21 1djhA1 ARG 618 HD3 -0.05 -0.06 0.01 -0.04 3.22 3.07 1djhA1 ALA 619 H -0.25 0.52 -0.30 -0.55 8.40 7.83 1djhA1 ALA 619 HA -0.07 0.12 0.73 -0.75 4.34 4.36 1djhA1 ALA 619 HB3 -0.10 0.00 0.05 -0.04 1.41 1.32 1djhA1 LEU 620 H -0.04 0.11 -0.07 -0.55 8.37 7.82 1djhA1 LEU 620 HA -0.06 0.05 0.59 -0.75 4.35 4.18 1djhA1 LEU 620 HB2 0.13 -0.04 0.08 -0.04 1.64 1.77 1djhA1 LEU 620 HB3 0.31 0.08 -0.04 -0.04 1.64 1.95 1djhA1 LEU 620 HG -0.01 0.11 -0.05 -0.04 1.64 1.65 1djhA1 LEU 620 HD13 0.29 -0.03 -0.03 -0.04 0.93 1.13 1djhA1 LEU 620 HD23 -0.00 0.00 -0.10 -0.04 0.89 0.75 1djhA1 THR 621 H 0.27 0.14 0.19 -0.55 8.28 8.34 1djhA1 THR 621 HA -0.06 0.15 0.80 -0.75 4.39 4.53 1djhA1 THR 621 HB 0.03 -0.09 0.17 -0.04 4.32 4.40 1djhA1 THR 621 HG23 0.02 0.05 -0.09 -0.04 1.22 1.15 1djhA1 GLN 622 H -0.10 0.10 0.16 -0.55 8.47 8.08 1djhA1 GLN 622 HA -0.37 0.12 0.60 -0.75 4.36 3.96 1djhA1 GLN 622 HB2 -0.31 0.01 0.11 -0.04 2.15 1.92 1djhA1 GLN 622 HB3 -0.17 -0.02 0.13 -0.04 2.02 1.92 1djhA1 GLN 622 HG2 -0.16 -0.02 -0.02 -0.04 2.40 2.16 1djhA1 GLN 622 HG3 -0.26 0.03 -0.15 -0.04 2.39 1.96 1djhA1 GLN 622 HE21 0.10 0.14 0.08 -0.04 6.97 7.25 1djhA1 GLN 622 HE22 -0.19 -0.05 0.06 -0.04 7.69 7.46 1djhA1 GLY 623 H -0.56 0.39 0.32 -0.55 8.43 8.04 1djhA1 GLY 623 HA2 -0.75 0.10 0.37 -0.51 4.01 3.21 1djhA1 GLY 623 HA3 -2.75 0.07 0.42 -0.51 4.01 1.24 1djhA1 PRO 624 HA -0.17 0.16 0.41 -0.51 4.44 4.32 1djhA1 PRO 624 HB2 0.11 0.02 -0.03 -0.04 2.28 2.33 1djhA1 PRO 624 HB3 -0.04 0.06 0.12 -0.04 2.02 2.12 1djhA1 PRO 624 HG2 0.15 0.04 0.06 -0.04 2.03 2.24 1djhA1 PRO 624 HG3 -0.08 0.08 0.11 -0.04 2.03 2.10 1djhA1 PRO 624 HD2 -1.09 0.05 0.11 -0.04 3.68 2.71 1djhA1 PRO 624 HD3 -0.71 0.19 0.27 -0.04 3.65 3.35 1djhA1 TRP 625 H -0.67 0.03 -0.46 -0.55 7.97 6.32 1djhA1 TRP 625 HA 0.17 0.07 0.43 -0.75 4.62 4.53 1djhA1 TRP 625 HB2 -0.62 -0.02 -0.01 -0.04 3.23 2.54 1djhA1 TRP 625 HB3 -2.05 -0.03 0.00 -0.04 3.23 1.12 1djhA1 TRP 625 HD1 0.23 -0.00 -0.32 -0.04 7.22 7.09 1djhA1 TRP 625 HE1 0.12 0.41 -0.02 -0.04 10.20 10.67 1djhA1 TRP 625 HE3 -0.35 -0.02 -0.01 -0.04 7.59 7.17 1djhA1 TRP 625 HZ2 0.02 0.08 -0.35 -0.04 7.44 7.15 1djhA1 TRP 625 HZ3 0.03 0.00 0.05 -0.04 7.13 7.17 1djhA1 TRP 625 HH2 0.03 0.02 -0.10 -0.04 7.19 7.10 1djhA1 TRP 626 H -0.43 0.50 -0.24 -0.55 7.97 7.25 1djhA1 TRP 626 HA 0.05 0.15 0.70 -0.75 4.62 4.77 1djhA1 TRP 626 HB2 -0.10 -0.01 0.13 -0.04 3.23 3.21 1djhA1 TRP 626 HB3 -0.29 0.01 0.32 -0.04 3.23 3.23 1djhA1 TRP 626 HD1 -0.08 -0.01 -0.05 -0.04 7.22 7.03 1djhA1 TRP 626 HE1 -0.02 -0.02 -0.03 -0.04 10.20 10.09 1djhA1 TRP 626 HE3 0.19 -0.00 -0.10 -0.04 7.59 7.63 1djhA1 TRP 626 HZ2 0.00 -0.01 -0.04 -0.04 7.44 7.36 1djhA1 TRP 626 HZ3 0.06 -0.05 -0.08 -0.04 7.13 7.02 1djhA1 TRP 626 HH2 0.02 -0.01 -0.05 -0.04 7.19 7.11 1djhA1 ARG 627 H -0.42 0.66 0.22 -0.55 8.46 8.36 1djhA1 ARG 627 HA -0.18 0.08 0.70 -0.75 4.34 4.19 1djhA1 ARG 627 HB2 -0.14 -0.07 0.14 -0.04 1.90 1.79 1djhA1 ARG 627 HB3 -0.08 -0.03 0.08 -0.04 1.80 1.73 1djhA1 ARG 627 HG2 -0.04 0.25 -0.80 -0.04 1.67 1.04 1djhA1 ARG 627 HG3 -0.02 0.00 -0.49 -0.04 1.67 1.11 1djhA1 ARG 627 HD2 -0.01 -0.10 -0.02 -0.04 3.22 3.04 1djhA1 ARG 627 HD3 -0.02 -0.06 -0.01 -0.04 3.22 3.08 1djhA1 PRO 628 HA -0.43 0.25 0.65 -0.51 4.44 4.39 1djhA1 PRO 628 HB2 -0.17 0.02 -0.02 -0.04 2.28 2.08 1djhA1 PRO 628 HB3 -0.32 -0.04 -0.01 -0.04 2.02 1.62 1djhA1 PRO 628 HG2 -0.14 0.01 0.03 -0.04 2.03 1.90 1djhA1 PRO 628 HG3 -1.28 -0.02 0.07 -0.04 2.03 0.76 1djhA1 PRO 628 HD2 -0.22 0.10 0.11 -0.04 3.68 3.63 1djhA1 PRO 628 HD3 -0.97 0.11 -0.12 -0.04 3.65 2.63 1djhA1 GLU 629 H -0.21 0.47 0.43 -0.55 8.60 8.74 1djhA1 GLU 629 HA 0.00 0.23 0.94 -0.75 4.29 4.72 1djhA1 GLU 629 HB2 0.03 -0.10 0.02 -0.04 2.09 2.00 1djhA1 GLU 629 HB3 0.27 -0.03 -0.05 -0.04 1.99 2.14 1djhA1 GLU 629 HG2 -0.20 0.21 -0.20 -0.04 2.34 2.11 1djhA1 GLU 629 HG3 -0.04 -0.09 -0.07 -0.04 2.34 2.09 1djhA1 ARG 630 H 0.07 0.82 0.37 -0.55 8.46 9.17 1djhA1 ARG 630 HA 0.08 0.17 1.06 -0.75 4.34 4.89 1djhA1 ARG 630 HB2 0.03 -0.02 0.01 -0.04 1.90 1.87 1djhA1 ARG 630 HB3 0.04 0.10 0.23 -0.04 1.80 2.13 1djhA1 ARG 630 HG2 0.05 0.04 -0.35 -0.04 1.67 1.37 1djhA1 ARG 630 HG3 0.03 -0.04 -0.08 -0.04 1.67 1.54 1djhA1 ARG 630 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 1djhA1 ARG 630 HD3 0.02 -0.03 -0.10 -0.04 3.22 3.06 1djhA1 LEU 631 H 0.20 0.75 0.38 -0.55 8.37 9.15 1djhA1 LEU 631 HA 0.10 0.33 1.14 -0.75 4.35 5.17 1djhA1 LEU 631 HB2 0.38 -0.01 -0.04 -0.04 1.64 1.93 1djhA1 LEU 631 HB3 0.32 -0.02 0.11 -0.04 1.64 2.01 1djhA1 LEU 631 HG 0.14 -0.04 -0.53 -0.04 1.64 1.17 1djhA1 LEU 631 HD13 -0.17 0.06 -0.11 -0.04 0.93 0.67 1djhA1 LEU 631 HD23 0.00 -0.02 -0.16 -0.04 0.89 0.67 1djhA1 ARG 632 H 0.02 0.74 0.41 -0.55 8.46 9.08 1djhA1 ARG 632 HA 0.10 0.30 1.17 -0.75 4.34 5.16 1djhA1 ARG 632 HB2 -0.02 -0.04 0.14 -0.04 1.90 1.94 1djhA1 ARG 632 HB3 0.00 -0.01 0.01 -0.04 1.80 1.76 1djhA1 ARG 632 HG2 0.04 -0.05 -0.58 -0.04 1.67 1.04 1djhA1 ARG 632 HG3 0.00 0.03 -0.10 -0.04 1.67 1.56 1djhA1 ARG 632 HD2 -0.00 -0.00 -0.10 -0.04 3.22 3.07 1djhA1 ARG 632 HD3 0.01 -0.03 -0.13 -0.04 3.22 3.04 1djhA1 VAL 633 H 0.13 0.67 0.33 -0.55 8.24 8.83 1djhA1 VAL 633 HA 0.01 0.29 1.08 -0.75 4.13 4.76 1djhA1 VAL 633 HB 0.26 -0.07 0.04 -0.04 2.12 2.31 1djhA1 VAL 633 HG13 0.19 -0.01 -0.24 -0.04 0.97 0.87 1djhA1 VAL 633 HG23 0.05 0.01 -0.26 -0.04 0.95 0.71 1djhA1 ARG 634 H -0.05 0.59 0.27 -0.55 8.46 8.72 1djhA1 ARG 634 HA -0.13 0.26 1.14 -0.75 4.34 4.85 1djhA1 ARG 634 HB2 -0.07 -0.00 -0.08 -0.04 1.90 1.71 1djhA1 ARG 634 HB3 -0.09 0.01 0.17 -0.04 1.80 1.85 1djhA1 ARG 634 HG2 -0.02 -0.11 -0.35 -0.04 1.67 1.14 1djhA1 ARG 634 HG3 -0.05 0.11 -0.38 -0.04 1.67 1.31 1djhA1 ARG 634 HD2 0.03 -0.05 -0.14 -0.04 3.22 3.02 1djhA1 ARG 634 HD3 -0.01 0.03 -0.20 -0.04 3.22 3.00 1djhA1 ILE 635 H -0.15 0.77 0.26 -0.55 8.25 8.58 1djhA1 ILE 635 HA 0.02 0.12 0.71 -0.75 4.18 4.27 1djhA1 ILE 635 HB -0.09 -0.06 0.18 -0.04 1.89 1.87 1djhA1 ILE 635 HG12 0.02 0.06 -0.11 -0.04 1.49 1.42 1djhA1 ILE 635 HG13 0.07 -0.03 -0.13 -0.04 1.21 1.08 1djhA1 ILE 635 HG23 -0.13 -0.02 -0.16 -0.04 0.93 0.58 1djhA1 ILE 635 HD13 0.21 0.01 -0.25 -0.04 0.88 0.81 1djhA1 ILE 636 H 0.04 0.57 0.35 -0.55 8.25 8.66 1djhA1 ILE 636 HA 0.13 0.01 0.87 -0.75 4.18 4.44 1djhA1 ILE 636 HB 0.16 0.17 0.14 -0.04 1.89 2.32 1djhA1 ILE 636 HG12 0.08 -0.03 -0.11 -0.04 1.49 1.39 1djhA1 ILE 636 HG13 -0.02 0.06 -0.20 -0.04 1.21 1.00 1djhA1 ILE 636 HG23 0.23 -0.02 -0.12 -0.04 0.93 0.99 1djhA1 ILE 636 HD13 -0.04 0.00 -0.18 -0.04 0.88 0.62 1djhA1 SER 637 H 0.26 0.40 0.33 -0.55 8.46 8.91 1djhA1 SER 637 HA 0.21 0.09 0.86 -0.75 4.49 4.90 1djhA1 SER 637 HB2 0.01 0.26 0.12 -0.04 3.95 4.30 1djhA1 SER 637 HB3 0.09 -0.09 -0.10 -0.04 3.93 3.79 1djhA1 GLY 638 H 0.03 0.72 0.21 -0.55 8.43 8.85 1djhA1 GLY 638 HA2 0.19 0.19 1.03 -0.51 4.01 4.91 1djhA1 GLY 638 HA3 0.29 -0.03 0.25 -0.51 4.01 4.00 1djhA1 GLN 639 H 0.00 0.67 0.26 -0.55 8.47 8.86 1djhA1 GLN 639 HA -0.24 0.32 1.02 -0.75 4.36 4.71 1djhA1 GLN 639 HB2 -0.12 -0.02 0.08 -0.04 2.15 2.05 1djhA1 GLN 639 HB3 -0.21 0.04 0.02 -0.04 2.02 1.83 1djhA1 GLN 639 HG2 -0.16 -0.01 -0.13 -0.04 2.40 2.06 1djhA1 GLN 639 HG3 -0.18 0.06 -0.16 -0.04 2.39 2.07 1djhA1 GLN 639 HE21 0.25 -0.10 -0.55 -0.04 6.97 6.53 1djhA1 GLN 639 HE22 0.02 0.06 -0.31 -0.04 7.69 7.42 1djhA1 GLN 640 H -0.24 0.49 0.31 -0.55 8.47 8.49 1djhA1 GLN 640 HA 0.04 -0.08 0.34 -0.75 4.36 3.90 1djhA1 GLN 640 HB2 -0.06 0.35 -0.15 -0.04 2.15 2.24 1djhA1 GLN 640 HB3 -0.00 -0.10 0.06 -0.04 2.02 1.94 1djhA1 GLN 640 HG2 0.19 -0.07 0.06 -0.04 2.40 2.55 1djhA1 GLN 640 HG3 -0.14 0.02 0.05 -0.04 2.39 2.27 1djhA1 GLN 640 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.85 1djhA1 GLN 640 HE22 -0.09 0.01 -0.02 -0.04 7.69 7.54 1djhA1 LEU 641 H -0.01 0.72 -0.02 -0.55 8.37 8.52 1djhA1 LEU 641 HA -0.06 0.09 0.42 -0.75 4.35 4.05 1djhA1 LEU 641 HB2 0.03 -0.19 0.13 -0.04 1.64 1.57 1djhA1 LEU 641 HB3 0.01 0.01 -0.03 -0.04 1.64 1.59 1djhA1 LEU 641 HG 0.05 0.08 -0.13 -0.04 1.64 1.60 1djhA1 LEU 641 HD13 0.22 -0.03 -0.06 -0.04 0.93 1.02 1djhA1 LEU 641 HD23 0.02 0.03 -0.12 -0.04 0.89 0.79 1djhA1 PRO 642 HA -0.09 0.03 0.36 -0.51 4.44 4.23 1djhA1 PRO 642 HB2 -0.14 0.03 -0.23 -0.04 2.28 1.90 1djhA1 PRO 642 HB3 -0.33 0.01 0.04 -0.04 2.02 1.70 1djhA1 PRO 642 HG2 -0.44 0.21 -0.00 -0.04 2.03 1.75 1djhA1 PRO 642 HG3 -0.90 0.04 0.07 -0.04 2.03 1.20 1djhA1 PRO 642 HD2 -0.12 0.02 0.03 -0.04 3.68 3.57 1djhA1 PRO 642 HD3 -0.17 0.14 0.20 -0.04 3.65 3.79 1djhA1 LYS 643 H -0.01 0.15 0.11 -0.55 8.42 8.12 1djhA1 LYS 643 HA 0.01 0.07 0.62 -0.75 4.32 4.28 1djhA1 LYS 643 HB2 0.02 -0.03 0.11 -0.04 1.87 1.93 1djhA1 LYS 643 HB3 0.02 0.01 -0.03 -0.04 1.79 1.75 1djhA1 LYS 643 HG2 0.01 -0.00 -0.04 -0.04 1.46 1.39 1djhA1 LYS 643 HG3 0.00 0.01 0.07 -0.04 1.46 1.50 1djhA1 LYS 643 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 1djhA1 LYS 643 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 1djhA1 LYS 643 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.87 1djhA1 LYS 643 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1djhA1 VAL 644 H 0.03 0.17 0.06 -0.55 8.24 7.95 1djhA1 VAL 644 HA 0.08 0.09 0.21 -0.75 4.13 3.76 1djhA1 VAL 644 HB 0.05 -0.05 0.05 -0.04 2.12 2.12 1djhA1 VAL 644 HG13 0.09 -0.01 -0.00 -0.04 0.97 1.00 1djhA1 VAL 644 HG23 0.05 0.09 -0.21 -0.04 0.95 0.84 1djhA1 ASN 645 H 0.04 -0.16 -1.75 -0.55 8.53 6.11 1djhA1 ASN 645 HA 0.03 0.01 0.27 -0.75 4.76 4.33 1djhA1 ASN 645 HB2 0.05 0.37 0.50 -0.04 2.88 3.76 1djhA1 ASN 645 HB3 0.04 -0.10 0.17 -0.04 2.79 2.85 1djhA1 ASN 645 HD21 0.03 -0.00 0.07 -0.04 7.03 7.09 1djhA1 ASN 645 HD22 0.03 -0.09 0.16 -0.04 7.74 7.79 1djhA1 LYS 646 H 0.03 0.34 0.22 -0.55 8.42 8.45 1djhA1 LYS 646 HA 0.02 0.07 0.21 -0.75 4.32 3.87 1djhA1 LYS 646 HB2 0.02 -0.02 0.14 -0.04 1.87 1.97 1djhA1 LYS 646 HB3 0.03 0.49 0.42 -0.04 1.79 2.69 1djhA1 LYS 646 HG2 0.02 -0.05 -0.49 -0.04 1.46 0.90 1djhA1 LYS 646 HG3 0.02 -0.04 -0.31 -0.04 1.46 1.09 1djhA1 LYS 646 HD2 0.02 0.08 -0.10 -0.04 1.69 1.65 1djhA1 LYS 646 HD3 0.02 -0.01 -0.22 -0.04 1.68 1.43 1djhA1 LYS 646 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1djhA1 LYS 646 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1djhA1 ASN 647 H 0.01 0.18 0.08 -0.55 8.53 8.26 1djhA1 ASN 647 HA 0.01 0.08 0.37 -0.75 4.76 4.47 1djhA1 ASN 647 HB2 0.01 -0.02 0.20 -0.04 2.88 3.02 1djhA1 ASN 647 HB3 0.01 0.07 0.11 -0.04 2.79 2.94 1djhA1 ASN 647 HD21 0.01 0.05 0.03 -0.04 7.03 7.08 1djhA1 ASN 647 HD22 0.01 0.04 0.03 -0.04 7.74 7.78 1djhA1 LYS 648 H 0.01 0.41 0.64 -0.55 8.42 8.93 1djhA1 LYS 648 HA 0.01 0.00 0.24 -0.75 4.32 3.83 1djhA1 LYS 648 HB2 0.01 -0.01 0.21 -0.04 1.87 2.03 1djhA1 LYS 648 HB3 0.01 0.02 0.16 -0.04 1.79 1.93 1djhA1 LYS 648 HG2 0.02 0.03 0.20 -0.04 1.46 1.66 1djhA1 LYS 648 HG3 0.01 -0.09 0.24 -0.04 1.46 1.59 1djhA1 LYS 648 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 1djhA1 LYS 648 HD3 0.01 0.02 0.07 -0.04 1.68 1.74 1djhA1 LYS 648 HE2 0.02 0.02 0.06 -0.04 2.99 3.05 1djhA1 LYS 648 HE3 0.02 -0.04 0.04 -0.04 2.99 2.97 1djhA1 ASN 649 H 0.01 -0.10 0.14 -0.55 8.53 8.03 1djhA1 ASN 649 HA 0.01 0.11 0.76 -0.75 4.76 4.88 1djhA1 ASN 649 HB2 0.01 0.02 -0.29 -0.04 2.88 2.58 1djhA1 ASN 649 HB3 0.01 -0.02 0.02 -0.04 2.79 2.76 1djhA1 ASN 649 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 1djhA1 ASN 649 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 1djhA1 SER 650 H 0.01 0.01 0.09 -0.55 8.46 8.02 1djhA1 SER 650 HA 0.01 0.12 0.55 -0.75 4.49 4.42 1djhA1 SER 650 HB2 0.02 -0.01 0.07 -0.04 3.95 3.98 1djhA1 SER 650 HB3 0.02 -0.03 -0.09 -0.04 3.93 3.79 1djhA1 ILE 651 H 0.02 0.16 0.16 -0.55 8.25 8.04 1djhA1 ILE 651 HA 0.02 0.19 0.87 -0.75 4.18 4.51 1djhA1 ILE 651 HB 0.02 -0.02 0.06 -0.04 1.89 1.91 1djhA1 ILE 651 HG12 0.01 0.00 -0.07 -0.04 1.49 1.39 1djhA1 ILE 651 HG13 0.01 0.04 -0.24 -0.04 1.21 0.98 1djhA1 ILE 651 HG23 0.02 0.09 -0.28 -0.04 0.93 0.72 1djhA1 ILE 651 HD13 0.01 0.02 -0.01 -0.04 0.88 0.85 1djhA1 VAL 652 H 0.03 0.12 0.01 -0.55 8.24 7.86 1djhA1 VAL 652 HA 0.05 0.07 0.30 -0.75 4.13 3.80 1djhA1 VAL 652 HB 0.07 0.09 -0.13 -0.04 2.12 2.11 1djhA1 VAL 652 HG13 0.04 0.03 -0.04 -0.04 0.97 0.96 1djhA1 VAL 652 HG23 0.04 0.00 -0.07 -0.04 0.95 0.88 1djhA1 ASP 653 H 0.10 0.15 -0.00 -0.55 8.40 8.10 1djhA1 ASP 653 HA 0.09 0.27 1.01 -0.75 4.63 5.24 1djhA1 ASP 653 HB2 0.18 0.05 0.29 -0.04 2.71 3.19 1djhA1 ASP 653 HB3 0.16 0.03 0.16 -0.04 2.70 3.00 1djhA1 PRO 654 HA 0.21 0.29 0.80 -0.51 4.44 5.23 1djhA1 PRO 654 HB2 0.66 0.03 -0.10 -0.04 2.28 2.83 1djhA1 PRO 654 HB3 0.23 -0.01 0.03 -0.04 2.02 2.22 1djhA1 PRO 654 HG2 0.13 -0.07 0.12 -0.04 2.03 2.17 1djhA1 PRO 654 HG3 0.11 0.19 0.13 -0.04 2.03 2.41 1djhA1 PRO 654 HD2 0.06 0.25 0.07 -0.04 3.68 4.02 1djhA1 PRO 654 HD3 0.09 -0.12 -0.64 -0.04 3.65 2.93 1djhA1 LYS 655 H 0.16 0.49 0.44 -0.55 8.42 8.96 1djhA1 LYS 655 HA 0.22 0.29 0.70 -0.75 4.32 4.79 1djhA1 LYS 655 HB2 0.05 0.14 -0.13 -0.04 1.87 1.89 1djhA1 LYS 655 HB3 0.14 -0.04 -0.23 -0.04 1.79 1.62 1djhA1 LYS 655 HG2 0.11 -0.01 0.04 -0.04 1.46 1.55 1djhA1 LYS 655 HG3 0.02 -0.01 -0.27 -0.04 1.46 1.17 1djhA1 LYS 655 HD2 0.08 -0.01 -0.12 -0.04 1.69 1.61 1djhA1 LYS 655 HD3 0.17 -0.07 -0.12 -0.04 1.68 1.62 1djhA1 LYS 655 HE2 0.03 -0.02 -0.14 -0.04 2.99 2.82 1djhA1 LYS 655 HE3 0.03 0.16 -0.09 -0.04 2.99 3.05 1djhA1 VAL 656 H -0.44 0.17 0.17 -0.55 8.24 7.59 1djhA1 VAL 656 HA -0.19 0.33 1.19 -0.75 4.13 4.70 1djhA1 VAL 656 HB -0.56 -0.07 0.04 -0.04 2.12 1.50 1djhA1 VAL 656 HG13 -0.06 0.01 -0.21 -0.04 0.97 0.67 1djhA1 VAL 656 HG23 -1.03 -0.00 -0.25 -0.04 0.95 -0.38 1djhA1 ILE 657 H -0.06 0.82 0.45 -0.55 8.25 8.91 1djhA1 ILE 657 HA -0.10 0.27 1.21 -0.75 4.18 4.80 1djhA1 ILE 657 HB -0.02 -0.07 0.12 -0.04 1.89 1.88 1djhA1 ILE 657 HG12 -0.03 -0.12 -0.26 -0.04 1.49 1.04 1djhA1 ILE 657 HG13 0.01 -0.03 -0.08 -0.04 1.21 1.07 1djhA1 ILE 657 HG23 -0.04 0.00 -0.12 -0.04 0.93 0.73 1djhA1 ILE 657 HD13 -0.00 -0.00 -0.12 -0.04 0.88 0.72 1djhA1 VAL 658 H -0.20 0.72 0.41 -0.55 8.24 8.62 1djhA1 VAL 658 HA -0.27 0.35 1.18 -0.75 4.13 4.64 1djhA1 VAL 658 HB -0.11 -0.05 0.05 -0.04 2.12 1.97 1djhA1 VAL 658 HG13 -0.42 0.00 -0.19 -0.04 0.97 0.32 1djhA1 VAL 658 HG23 0.02 -0.01 -0.26 -0.04 0.95 0.66 1djhA1 GLU 659 H -0.27 0.66 0.40 -0.55 8.60 8.84 1djhA1 GLU 659 HA -0.08 0.22 1.21 -0.75 4.29 4.89 1djhA1 GLU 659 HB2 0.05 -0.08 -0.01 -0.04 2.09 2.01 1djhA1 GLU 659 HB3 0.19 0.09 0.02 -0.04 1.99 2.25 1djhA1 GLU 659 HG2 0.02 0.01 -0.12 -0.04 2.34 2.21 1djhA1 GLU 659 HG3 -0.03 -0.04 -0.35 -0.04 2.34 1.88 1djhA1 ILE 660 H -0.03 0.67 0.38 -0.55 8.25 8.73 1djhA1 ILE 660 HA -0.07 0.28 1.03 -0.75 4.18 4.66 1djhA1 ILE 660 HB -0.01 -0.04 0.24 -0.04 1.89 2.04 1djhA1 ILE 660 HG12 -0.62 -0.07 -0.15 -0.04 1.49 0.61 1djhA1 ILE 660 HG13 -0.19 0.03 -0.10 -0.04 1.21 0.92 1djhA1 ILE 660 HG23 -0.00 -0.01 -0.24 -0.04 0.93 0.63 1djhA1 ILE 660 HD13 -0.50 0.02 -0.24 -0.04 0.88 0.11 1djhA1 HIS 661 H 0.14 0.67 0.38 -0.55 8.41 9.06 1djhA1 HIS 661 HA -0.00 0.11 0.86 -0.75 4.63 4.84 1djhA1 HIS 661 HB2 0.04 0.03 0.08 -0.04 3.26 3.38 1djhA1 HIS 661 HB3 0.04 -0.04 -0.02 -0.04 3.20 3.13 1djhA1 HIS 661 HD2 -0.04 -0.14 -1.03 -0.04 6.97 5.72 1djhA1 HIS 661 HE1 0.00 -0.04 -0.12 -0.04 7.75 7.56 1djhA1 GLY 662 H 0.04 0.28 0.09 -0.55 8.43 8.29 1djhA1 GLY 662 HA2 0.10 0.26 0.26 -0.51 4.01 4.11 1djhA1 GLY 662 HA3 0.04 0.03 0.37 -0.51 4.01 3.94 1djhA1 VAL 663 H 0.03 0.14 0.03 -0.55 8.24 7.90 1djhA1 VAL 663 HA 0.04 0.09 0.41 -0.75 4.13 3.91 1djhA1 VAL 663 HB 0.05 0.13 0.17 -0.04 2.12 2.42 1djhA1 VAL 663 HG13 0.13 0.03 0.09 -0.04 0.97 1.19 1djhA1 VAL 663 HG23 0.03 -0.06 -0.04 -0.04 0.95 0.84 1djhA1 GLY 664 H -0.00 0.19 0.17 -0.55 8.43 8.24 1djhA1 GLY 664 HA2 -0.01 0.08 0.38 -0.51 4.01 3.95 1djhA1 GLY 664 HA3 -0.01 0.07 0.37 -0.51 4.01 3.93 1djhA1 ARG 665 H 0.02 0.06 -0.26 -0.55 8.46 7.73 1djhA1 ARG 665 HA 0.02 0.14 0.37 -0.75 4.34 4.12 1djhA1 ARG 665 HB2 0.06 0.04 0.10 -0.04 1.90 2.05 1djhA1 ARG 665 HB3 0.06 -0.02 0.08 -0.04 1.80 1.88 1djhA1 ARG 665 HG2 0.05 -0.10 -0.13 -0.04 1.67 1.45 1djhA1 ARG 665 HG3 0.05 0.04 -0.21 -0.04 1.67 1.52 1djhA1 ARG 665 HD2 0.19 0.02 -0.01 -0.04 3.22 3.37 1djhA1 ARG 665 HD3 0.30 -0.04 -0.06 -0.04 3.22 3.38 1djhA1 ASP 666 H 0.00 0.34 -0.42 -0.55 8.40 7.78 1djhA1 ASP 666 HA -0.01 0.19 0.63 -0.75 4.63 4.68 1djhA1 ASP 666 HB2 -0.03 0.06 -0.12 -0.04 2.71 2.58 1djhA1 ASP 666 HB3 -0.06 0.01 -0.08 -0.04 2.70 2.54 1djhA1 THR 667 H -0.00 0.24 -0.25 -0.55 8.28 7.72 1djhA1 THR 667 HA 0.01 0.19 0.34 -0.75 4.39 4.18 1djhA1 THR 667 HB -0.07 -0.01 0.11 -0.04 4.32 4.31 1djhA1 THR 667 HG23 -0.03 -0.06 -0.04 -0.04 1.22 1.05 1djhA1 GLY 668 H 0.03 0.37 0.48 -0.55 8.43 8.76 1djhA1 GLY 668 HA2 0.04 0.08 0.64 -0.51 4.01 4.26 1djhA1 GLY 668 HA3 0.14 0.06 0.35 -0.51 4.01 4.05 1djhA1 SER 669 H 0.05 0.31 0.26 -0.55 8.46 8.53 1djhA1 SER 669 HA 0.02 0.26 0.97 -0.75 4.49 4.99 1djhA1 SER 669 HB2 -0.00 0.03 -0.03 -0.04 3.95 3.91 1djhA1 SER 669 HB3 -0.01 -0.06 -0.02 -0.04 3.93 3.80 1djhA1 ARG 670 H -0.15 0.63 0.45 -0.55 8.46 8.83 1djhA1 ARG 670 HA -0.23 0.14 0.89 -0.75 4.34 4.38 1djhA1 ARG 670 HB2 -1.21 -0.03 0.00 -0.04 1.90 0.62 1djhA1 ARG 670 HB3 -0.94 0.03 0.09 -0.04 1.80 0.94 1djhA1 ARG 670 HG2 -0.10 -0.13 -0.68 -0.04 1.67 0.71 1djhA1 ARG 670 HG3 -0.59 -0.02 -0.11 -0.04 1.67 0.91 1djhA1 ARG 670 HD2 -0.18 0.07 0.05 -0.04 3.22 3.12 1djhA1 ARG 670 HD3 -0.33 0.01 0.04 -0.04 3.22 2.90 1djhA1 GLN 671 H -0.20 0.24 0.25 -0.55 8.47 8.21 1djhA1 GLN 671 HA -0.14 0.30 1.21 -0.75 4.36 4.98 1djhA1 GLN 671 HB2 -0.03 0.02 0.05 -0.04 2.15 2.15 1djhA1 GLN 671 HB3 -0.06 -0.08 -0.15 -0.04 2.02 1.68 1djhA1 GLN 671 HG2 -0.01 -0.08 0.05 -0.04 2.40 2.31 1djhA1 GLN 671 HG3 0.01 0.27 -0.20 -0.04 2.39 2.43 1djhA1 GLN 671 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 1djhA1 GLN 671 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 1djhA1 THR 672 H -0.02 0.47 0.34 -0.55 8.28 8.52 1djhA1 THR 672 HA 0.21 0.12 0.67 -0.75 4.39 4.64 1djhA1 THR 672 HB -0.04 -0.06 0.21 -0.04 4.32 4.39 1djhA1 THR 672 HG23 -0.18 0.07 0.05 -0.04 1.22 1.12 1djhA1 ALA 673 H 0.23 0.10 0.18 -0.55 8.40 8.36 1djhA1 ALA 673 HA 0.08 0.10 0.56 -0.75 4.34 4.32 1djhA1 ALA 673 HB3 0.15 0.01 0.10 -0.04 1.41 1.62 1djhA1 VAL 674 H 0.05 0.10 0.15 -0.55 8.24 7.98 1djhA1 VAL 674 HA 0.29 0.31 0.65 -0.75 4.13 4.62 1djhA1 VAL 674 HB -0.09 -0.07 0.04 -0.04 2.12 1.96 1djhA1 VAL 674 HG13 0.09 0.01 -0.41 -0.04 0.97 0.63 1djhA1 VAL 674 HG23 -0.25 -0.02 -0.09 -0.04 0.95 0.56 1djhA1 ILE 675 H 0.21 0.67 0.22 -0.55 8.25 8.80 1djhA1 ILE 675 HA -0.08 0.09 0.74 -0.75 4.18 4.18 1djhA1 ILE 675 HB -0.22 0.04 0.15 -0.04 1.89 1.81 1djhA1 ILE 675 HG12 -0.98 0.09 -0.06 -0.04 1.49 0.50 1djhA1 ILE 675 HG13 -1.11 -0.16 -0.05 -0.04 1.21 -0.15 1djhA1 ILE 675 HG23 -0.22 -0.01 -0.06 -0.04 0.93 0.60 1djhA1 ILE 675 HD13 -0.31 0.02 -0.16 -0.04 0.88 0.38 1djhA1 THR 676 H -0.02 0.15 0.12 -0.55 8.28 7.98 1djhA1 THR 676 HA 0.05 0.14 1.04 -0.75 4.39 4.86 1djhA1 THR 676 HB 0.05 -0.01 0.07 -0.04 4.32 4.38 1djhA1 THR 676 HG23 0.02 0.01 -0.04 -0.04 1.22 1.16 1djhA1 ASN 677 H 0.04 0.16 0.16 -0.55 8.53 8.34 1djhA1 ASN 677 HA 0.03 0.07 0.20 -0.75 4.76 4.31 1djhA1 ASN 677 HB2 0.01 -0.02 -0.50 -0.04 2.88 2.33 1djhA1 ASN 677 HB3 0.01 0.00 0.30 -0.04 2.79 3.06 1djhA1 ASN 677 HD21 0.02 -0.06 0.05 -0.04 7.03 7.00 1djhA1 ASN 677 HD22 0.03 -0.02 0.00 -0.04 7.74 7.71 1djhA1 ASN 678 H 0.01 0.57 -0.08 -0.55 8.53 8.48 1djhA1 ASN 678 HA 0.01 -0.04 0.58 -0.75 4.76 4.56 1djhA1 ASN 678 HB2 -0.04 0.25 -0.27 -0.04 2.88 2.77 1djhA1 ASN 678 HB3 -0.10 -0.02 -0.10 -0.04 2.79 2.52 1djhA1 ASN 678 HD21 -0.05 0.11 -0.39 -0.04 7.03 6.66 1djhA1 ASN 678 HD22 -0.09 0.05 -0.14 -0.04 7.74 7.52 1djhA1 GLY 679 H 0.05 0.09 0.15 -0.55 8.43 8.18 1djhA1 GLY 679 HA2 0.04 0.24 0.83 -0.51 4.01 4.61 1djhA1 GLY 679 HA3 0.04 0.11 0.26 -0.51 4.01 3.92 1djhA1 PHE 680 H 0.14 -0.05 0.12 -0.55 8.34 7.99 1djhA1 PHE 680 HA -0.05 0.07 0.56 -0.75 4.62 4.44 1djhA1 PHE 680 HB2 -0.06 -0.01 0.12 -0.04 3.15 3.16 1djhA1 PHE 680 HB3 -0.07 -0.01 0.11 -0.04 3.06 3.05 1djhA1 PHE 680 HD2 -0.08 -0.01 0.00 -0.04 7.28 7.15 1djhA1 PHE 680 HE2 -0.12 0.09 0.01 -0.04 7.38 7.32 1djhA1 PHE 680 HZ -0.14 -0.02 -0.18 -0.04 7.32 6.94 1djhA1 ASN 681 H -0.02 -0.06 -0.19 -0.55 8.53 7.71 1djhA1 ASN 681 HA -0.23 0.62 0.63 -0.75 4.76 5.02 1djhA1 ASN 681 HB2 -0.25 -0.01 0.20 -0.04 2.88 2.79 1djhA1 ASN 681 HB3 -0.70 0.11 -0.21 -0.04 2.79 1.96 1djhA1 ASN 681 HD21 0.06 -0.03 0.06 -0.04 7.03 7.08 1djhA1 ASN 681 HD22 -0.06 0.13 0.09 -0.04 7.74 7.86 1djhA1 PRO 682 HA -0.36 0.04 0.41 -0.51 4.44 4.02 1djhA1 PRO 682 HB2 -1.62 0.02 -0.11 -0.04 2.28 0.53 1djhA1 PRO 682 HB3 -0.45 0.18 0.08 -0.04 2.02 1.79 1djhA1 PRO 682 HG2 -0.22 -0.10 -0.03 -0.04 2.03 1.64 1djhA1 PRO 682 HG3 -0.04 0.08 -0.04 -0.04 2.03 2.00 1djhA1 PRO 682 HD2 -0.11 0.35 -0.39 -0.04 3.68 3.49 1djhA1 PRO 682 HD3 -0.09 -0.11 -0.50 -0.04 3.65 2.90 1djhA1 ARG 683 H -0.51 0.23 0.19 -0.55 8.46 7.82 1djhA1 ARG 683 HA -0.13 0.12 1.03 -0.75 4.34 4.60 1djhA1 ARG 683 HB2 -0.11 0.07 -0.01 -0.04 1.90 1.81 1djhA1 ARG 683 HB3 -0.15 -0.03 0.18 -0.04 1.80 1.76 1djhA1 ARG 683 HG2 -0.03 -0.03 -0.07 -0.04 1.67 1.49 1djhA1 ARG 683 HG3 0.00 0.09 -0.16 -0.04 1.67 1.56 1djhA1 ARG 683 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 1djhA1 ARG 683 HD3 -0.02 -0.05 -0.00 -0.04 3.22 3.11 1djhA1 TRP 684 H 0.28 0.52 0.25 -0.55 7.97 8.47 1djhA1 TRP 684 HA 0.00 0.17 0.96 -0.75 4.62 5.00 1djhA1 TRP 684 HB2 0.00 0.07 0.01 -0.04 3.23 3.27 1djhA1 TRP 684 HB3 -0.01 -0.07 -0.01 -0.04 3.23 3.10 1djhA1 TRP 684 HD1 0.02 -0.12 -0.02 -0.04 7.22 7.06 1djhA1 TRP 684 HE1 0.02 0.29 0.17 -0.04 10.20 10.64 1djhA1 TRP 684 HE3 0.02 0.02 -0.39 -0.04 7.59 7.21 1djhA1 TRP 684 HZ2 0.03 0.02 -0.55 -0.04 7.44 6.89 1djhA1 TRP 684 HZ3 0.01 0.02 -0.38 -0.04 7.13 6.74 1djhA1 TRP 684 HH2 0.01 0.01 -0.19 -0.04 7.19 6.98 1djhA1 ASP 685 H 0.23 0.41 0.43 -0.55 8.40 8.92 1djhA1 ASP 685 HA 0.08 -0.02 0.43 -0.75 4.63 4.37 1djhA1 ASP 685 HB2 0.06 -0.03 -0.35 -0.04 2.71 2.35 1djhA1 ASP 685 HB3 0.04 0.01 0.28 -0.04 2.70 2.98 1djhA1 MET 686 H 0.04 0.44 0.09 -0.55 8.47 8.49 1djhA1 MET 686 HA -0.09 0.18 0.93 -0.75 4.52 4.78 1djhA1 MET 686 HB2 0.01 0.06 -0.03 -0.04 2.15 2.15 1djhA1 MET 686 HB3 -0.13 -0.08 0.06 -0.04 2.03 1.84 1djhA1 MET 686 HG2 -0.19 -0.05 -0.07 -0.04 2.63 2.29 1djhA1 MET 686 HG3 -0.88 0.06 -0.32 -0.04 2.56 1.37 1djhA1 MET 686 HE3 -0.04 0.01 0.08 -0.04 2.10 2.10 1djhA1 GLU 687 H -0.25 0.20 0.21 -0.55 8.60 8.21 1djhA1 GLU 687 HA -0.36 0.32 1.40 -0.75 4.29 4.89 1djhA1 GLU 687 HB2 -0.11 -0.04 -0.14 -0.04 2.09 1.76 1djhA1 GLU 687 HB3 -0.10 -0.04 0.01 -0.04 1.99 1.82 1djhA1 GLU 687 HG2 -0.05 0.09 -0.20 -0.04 2.34 2.13 1djhA1 GLU 687 HG3 -0.07 0.03 -0.38 -0.04 2.34 1.89 1djhA1 PHE 688 H -0.05 0.78 0.44 -0.55 8.34 8.95 1djhA1 PHE 688 HA -0.10 0.18 1.04 -0.75 4.62 4.98 1djhA1 PHE 688 HB2 0.19 -0.02 -0.04 -0.04 3.15 3.24 1djhA1 PHE 688 HB3 -0.27 0.02 -0.01 -0.04 3.06 2.76 1djhA1 PHE 688 HD2 0.00 0.04 -0.10 -0.04 7.28 7.19 1djhA1 PHE 688 HE2 -0.04 0.03 -0.18 -0.04 7.38 7.16 1djhA1 PHE 688 HZ -0.06 -0.04 -0.53 -0.04 7.32 6.65 1djhA1 GLU 689 H -0.16 0.25 0.23 -0.55 8.60 8.37 1djhA1 GLU 689 HA 0.09 0.43 1.21 -0.75 4.29 5.28 1djhA1 GLU 689 HB2 0.00 -0.00 -0.10 -0.04 2.09 1.95 1djhA1 GLU 689 HB3 -0.05 -0.06 0.06 -0.04 1.99 1.90 1djhA1 GLU 689 HG2 -0.01 -0.07 -0.33 -0.04 2.34 1.88 1djhA1 GLU 689 HG3 0.05 0.15 -0.04 -0.04 2.34 2.45 1djhA1 PHE 690 H 0.26 0.73 0.39 -0.55 8.34 9.17 1djhA1 PHE 690 HA 0.02 0.15 0.96 -0.75 4.62 5.00 1djhA1 PHE 690 HB2 0.08 -0.04 -0.06 -0.04 3.15 3.09 1djhA1 PHE 690 HB3 0.03 0.09 -0.08 -0.04 3.06 3.06 1djhA1 PHE 690 HD2 0.02 0.07 -0.19 -0.04 7.28 7.14 1djhA1 PHE 690 HE2 -0.01 -0.04 -0.27 -0.04 7.38 7.02 1djhA1 PHE 690 HZ -0.24 0.00 -0.18 -0.04 7.32 6.86 1djhA1 GLU 691 H 0.09 0.22 0.19 -0.55 8.60 8.56 1djhA1 GLU 691 HA 0.03 0.30 0.97 -0.75 4.29 4.84 1djhA1 GLU 691 HB2 0.01 0.01 0.02 -0.04 2.09 2.09 1djhA1 GLU 691 HB3 0.01 -0.01 0.16 -0.04 1.99 2.11 1djhA1 GLU 691 HG2 -0.02 -0.03 -0.08 -0.04 2.34 2.18 1djhA1 GLU 691 HG3 -0.08 -0.02 -0.36 -0.04 2.34 1.83 1djhA1 VAL 692 H -0.10 0.68 0.32 -0.55 8.24 8.58 1djhA1 VAL 692 HA -0.17 0.11 0.87 -0.75 4.13 4.18 1djhA1 VAL 692 HB -0.50 0.05 0.11 -0.04 2.12 1.73 1djhA1 VAL 692 HG13 -0.70 -0.01 -0.20 -0.04 0.97 0.02 1djhA1 VAL 692 HG23 -0.02 0.02 -0.29 -0.04 0.95 0.63 1djhA1 THR 693 H -0.26 0.16 0.05 -0.55 8.28 7.68 1djhA1 THR 693 HA -0.68 0.11 0.60 -0.75 4.39 3.66 1djhA1 THR 693 HB -1.63 0.02 -0.01 -0.04 4.32 2.66 1djhA1 THR 693 HG23 -0.36 0.03 -0.08 -0.04 1.22 0.76 1djhA1 VAL 694 H -0.25 0.00 -0.13 -0.55 8.24 7.31 1djhA1 VAL 694 HA -0.12 0.48 0.92 -0.75 4.13 4.66 1djhA1 VAL 694 HB 0.00 -0.13 0.16 -0.04 2.12 2.11 1djhA1 VAL 694 HG13 0.09 0.02 0.06 -0.04 0.97 1.10 1djhA1 VAL 694 HG23 0.17 0.02 -0.21 -0.04 0.95 0.89 1djhA1 PRO 695 HA -0.84 0.00 0.34 -0.51 4.44 3.43 1djhA1 PRO 695 HB2 -1.33 0.05 -0.08 -0.04 2.28 0.88 1djhA1 PRO 695 HB3 -1.99 0.04 0.02 -0.04 2.02 0.05 1djhA1 PRO 695 HG2 -0.31 0.01 -0.00 -0.04 2.03 1.69 1djhA1 PRO 695 HG3 -0.42 0.25 0.00 -0.04 2.03 1.82 1djhA1 PRO 695 HD2 -0.28 0.26 -0.09 -0.04 3.68 3.54 1djhA1 PRO 695 HD3 -0.47 0.15 -0.55 -0.04 3.65 2.75 1djhA1 ASP 696 H -0.14 0.17 -0.38 -0.55 8.40 7.51 1djhA1 ASP 696 HA -0.04 0.08 0.37 -0.75 4.63 4.28 1djhA1 ASP 696 HB2 0.07 -0.02 0.02 -0.04 2.71 2.75 1djhA1 ASP 696 HB3 -0.11 0.03 0.06 -0.04 2.70 2.63 1djhA1 LEU 697 H -0.06 0.46 -0.36 -0.55 8.37 7.86 1djhA1 LEU 697 HA 0.00 0.29 0.96 -0.75 4.35 4.85 1djhA1 LEU 697 HB2 0.05 -0.03 0.08 -0.04 1.64 1.71 1djhA1 LEU 697 HB3 0.10 -0.08 0.13 -0.04 1.64 1.75 1djhA1 LEU 697 HG 0.12 -0.07 -0.22 -0.04 1.64 1.43 1djhA1 LEU 697 HD13 0.16 -0.02 -0.01 -0.04 0.93 1.02 1djhA1 LEU 697 HD23 0.04 0.05 -0.08 -0.04 0.89 0.86 1djhA1 ALA 698 H -0.07 0.43 -0.09 -0.55 8.40 8.14 1djhA1 ALA 698 HA 0.06 0.31 0.99 -0.75 4.34 4.94 1djhA1 ALA 698 HB3 -0.08 -0.03 0.05 -0.04 1.41 1.31 1djhA1 LEU 699 H 0.10 0.54 0.41 -0.55 8.37 8.88 1djhA1 LEU 699 HA 0.08 0.14 0.88 -0.75 4.35 4.70 1djhA1 LEU 699 HB2 0.04 -0.12 -0.04 -0.04 1.64 1.49 1djhA1 LEU 699 HB3 -0.00 0.02 -0.21 -0.04 1.64 1.41 1djhA1 LEU 699 HG 0.05 0.12 -0.21 -0.04 1.64 1.56 1djhA1 LEU 699 HD13 0.21 -0.01 -0.24 -0.04 0.93 0.85 1djhA1 LEU 699 HD23 0.06 0.00 -0.22 -0.04 0.89 0.69 1djhA1 VAL 700 H -0.02 0.93 0.31 -0.55 8.24 8.91 1djhA1 VAL 700 HA -0.18 0.30 1.12 -0.75 4.13 4.62 1djhA1 VAL 700 HB -0.09 0.04 0.11 -0.04 2.12 2.15 1djhA1 VAL 700 HG13 -0.47 -0.01 -0.19 -0.04 0.97 0.26 1djhA1 VAL 700 HG23 -0.04 -0.01 -0.16 -0.04 0.95 0.71 1djhA1 ARG 701 H -0.30 0.65 0.38 -0.55 8.46 8.64 1djhA1 ARG 701 HA -0.05 0.33 1.32 -0.75 4.34 5.18 1djhA1 ARG 701 HB2 -0.28 -0.02 -0.17 -0.04 1.90 1.39 1djhA1 ARG 701 HB3 -0.27 -0.05 0.04 -0.04 1.80 1.48 1djhA1 ARG 701 HG2 -0.02 -0.05 -0.42 -0.04 1.67 1.14 1djhA1 ARG 701 HG3 0.02 0.11 -0.19 -0.04 1.67 1.57 1djhA1 ARG 701 HD2 -0.07 0.01 -0.18 -0.04 3.22 2.94 1djhA1 ARG 701 HD3 -0.04 -0.04 -0.14 -0.04 3.22 2.96 1djhA1 PHE 702 H 0.23 0.88 0.41 -0.55 8.34 9.31 1djhA1 PHE 702 HA -0.04 0.23 0.97 -0.75 4.62 5.03 1djhA1 PHE 702 HB2 -0.01 0.00 0.15 -0.04 3.15 3.25 1djhA1 PHE 702 HB3 -0.04 -0.03 -0.08 -0.04 3.06 2.87 1djhA1 PHE 702 HD2 -0.03 0.07 -0.10 -0.04 7.28 7.18 1djhA1 PHE 702 HE2 -0.05 0.02 -0.19 -0.04 7.38 7.12 1djhA1 PHE 702 HZ -0.08 0.04 -0.17 -0.04 7.32 7.06 1djhA1 MET 703 H 0.02 0.75 0.40 -0.55 8.47 9.09 1djhA1 MET 703 HA 0.04 0.27 1.26 -0.75 4.52 5.33 1djhA1 MET 703 HB2 0.10 -0.00 -0.11 -0.04 2.15 2.09 1djhA1 MET 703 HB3 0.04 -0.03 0.06 -0.04 2.03 2.05 1djhA1 MET 703 HG2 0.03 -0.09 -0.47 -0.04 2.63 2.06 1djhA1 MET 703 HG3 -0.00 0.12 -0.01 -0.04 2.56 2.63 1djhA1 MET 703 HE3 0.09 -0.01 -0.11 -0.04 2.10 2.03 1djhA1 VAL 704 H -0.17 0.72 0.37 -0.55 8.24 8.61 1djhA1 VAL 704 HA -0.08 0.30 1.25 -0.75 4.13 4.84 1djhA1 VAL 704 HB -0.12 -0.10 0.13 -0.04 2.12 1.99 1djhA1 VAL 704 HG13 0.01 0.03 -0.07 -0.04 0.97 0.91 1djhA1 VAL 704 HG23 -0.05 0.02 -0.21 -0.04 0.95 0.66 1djhA1 GLU 705 H -0.00 0.48 0.35 -0.55 8.60 8.88 1djhA1 GLU 705 HA -0.00 0.21 1.12 -0.75 4.29 4.87 1djhA1 GLU 705 HB2 0.07 -0.03 -0.05 -0.04 2.09 2.04 1djhA1 GLU 705 HB3 0.09 0.00 -0.23 -0.04 1.99 1.81 1djhA1 GLU 705 HG2 0.10 0.05 -0.24 -0.04 2.34 2.20 1djhA1 GLU 705 HG3 0.04 -0.05 -0.35 -0.04 2.34 1.94 1djhA1 ASP 706 H 0.06 0.98 0.24 -0.55 8.40 9.13 1djhA1 ASP 706 HA 0.11 0.09 0.72 -0.75 4.63 4.79 1djhA1 ASP 706 HB2 0.05 0.03 -0.01 -0.04 2.71 2.75 1djhA1 ASP 706 HB3 0.06 -0.08 0.21 -0.04 2.70 2.85 1djhA1 TYR 707 H 0.24 0.67 0.24 -0.55 8.29 8.89 1djhA1 TYR 707 HA 0.05 -0.02 0.45 -0.75 4.56 4.29 1djhA1 TYR 707 HB2 0.07 0.00 0.05 -0.04 3.06 3.14 1djhA1 TYR 707 HB3 0.07 0.10 0.15 -0.04 2.98 3.25 1djhA1 TYR 707 HD2 0.05 -0.01 -0.13 -0.04 7.15 7.01 1djhA1 TYR 707 HE2 0.03 -0.01 -0.09 -0.04 6.85 6.74 1djhA1 ASP 708 H -0.55 0.22 0.15 -0.55 8.40 7.68 1djhA1 ASP 708 HA -0.36 0.09 0.86 -0.75 4.63 4.46 1djhA1 ASP 708 HB2 -0.11 0.07 -0.21 -0.04 2.71 2.43 1djhA1 ASP 708 HB3 -0.16 0.14 -0.15 -0.04 2.70 2.49 1djhA1 SER 709 H -0.28 0.15 0.12 -0.55 8.46 7.90 1djhA1 SER 709 HA -0.16 0.11 0.49 -0.75 4.49 4.18 1djhA1 SER 709 HB2 0.03 0.04 -0.01 -0.04 3.95 3.97 1djhA1 SER 709 HB3 0.13 0.03 0.09 -0.04 3.93 4.14 1djhA1 SER 710 H -0.09 0.00 -0.02 -0.55 8.46 7.81 1djhA1 SER 710 HA -0.02 0.11 0.41 -0.75 4.49 4.24 1djhA1 SER 710 HB2 -0.03 0.03 -0.07 -0.04 3.95 3.85 1djhA1 SER 710 HB3 -0.01 0.02 0.09 -0.04 3.93 3.98 1djhA1 SER 711 H -0.11 0.17 -0.53 -0.55 8.46 7.45 1djhA1 SER 711 HA -0.03 0.12 0.47 -0.75 4.49 4.29 1djhA1 SER 711 HB2 -0.02 -0.10 0.14 -0.04 3.95 3.93 1djhA1 SER 711 HB3 -0.02 0.04 -0.36 -0.04 3.93 3.54 1djhA1 LYS 712 H -0.01 0.09 0.10 -0.55 8.42 8.04 1djhA1 LYS 712 HA -0.00 0.04 0.47 -0.75 4.32 4.07 1djhA1 LYS 712 HB2 0.01 -0.05 0.13 -0.04 1.87 1.92 1djhA1 LYS 712 HB3 0.02 0.11 -0.08 -0.04 1.79 1.81 1djhA1 LYS 712 HG2 0.02 0.01 0.07 -0.04 1.46 1.52 1djhA1 LYS 712 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1djhA1 LYS 712 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1djhA1 LYS 712 HD3 0.03 0.04 -0.00 -0.04 1.68 1.70 1djhA1 LYS 712 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 1djhA1 LYS 712 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1djhA1 ASN 713 H 0.02 0.07 0.17 -0.55 8.53 8.24 1djhA1 ASN 713 HA -0.02 0.13 0.59 -0.75 4.76 4.71 1djhA1 ASN 713 HB2 0.07 -0.05 -0.01 -0.04 2.88 2.86 1djhA1 ASN 713 HB3 0.08 0.06 -0.24 -0.04 2.79 2.65 1djhA1 ASN 713 HD21 0.25 0.03 -0.01 -0.04 7.03 7.26 1djhA1 ASN 713 HD22 0.14 0.00 -0.07 -0.04 7.74 7.77 1djhA1 ASP 714 H 0.04 0.32 0.24 -0.55 8.40 8.45 1djhA1 ASP 714 HA 0.09 0.08 0.55 -0.75 4.63 4.59 1djhA1 ASP 714 HB2 0.06 -0.09 0.15 -0.04 2.71 2.78 1djhA1 ASP 714 HB3 0.08 0.13 0.00 -0.04 2.70 2.87 1djhA1 PHE 715 H 0.24 0.14 0.19 -0.55 8.34 8.37 1djhA1 PHE 715 HA 0.05 0.06 0.57 -0.75 4.62 4.54 1djhA1 PHE 715 HB2 0.04 -0.00 0.06 -0.04 3.15 3.21 1djhA1 PHE 715 HB3 0.04 -0.02 0.16 -0.04 3.06 3.20 1djhA1 PHE 715 HD2 0.05 -0.02 -0.19 -0.04 7.28 7.08 1djhA1 PHE 715 HE2 0.06 -0.05 -0.22 -0.04 7.38 7.12 1djhA1 PHE 715 HZ 0.05 0.12 -0.34 -0.04 7.32 7.11 1djhA1 ILE 716 H -0.40 0.87 0.52 -0.55 8.25 8.69 1djhA1 ILE 716 HA -0.05 0.11 0.87 -0.75 4.18 4.36 1djhA1 ILE 716 HB -0.14 0.04 -0.01 -0.04 1.89 1.74 1djhA1 ILE 716 HG12 -0.00 -0.00 -0.10 -0.04 1.49 1.34 1djhA1 ILE 716 HG13 -0.01 -0.03 -0.34 -0.04 1.21 0.79 1djhA1 ILE 716 HG23 -0.07 0.01 -0.17 -0.04 0.93 0.66 1djhA1 ILE 716 HD13 0.04 -0.06 -0.50 -0.04 0.88 0.32 1djhA1 GLY 717 H -0.72 0.34 0.38 -0.55 8.43 7.88 1djhA1 GLY 717 HA2 -0.15 0.29 0.52 -0.51 4.01 4.17 1djhA1 GLY 717 HA3 -0.08 0.02 0.27 -0.51 4.01 3.72 1djhA1 GLN 718 H 0.11 0.43 0.39 -0.55 8.47 8.86 1djhA1 GLN 718 HA 0.08 0.25 0.92 -0.75 4.36 4.86 1djhA1 GLN 718 HB2 0.47 -0.04 -0.28 -0.04 2.15 2.26 1djhA1 GLN 718 HB3 0.39 0.06 -0.13 -0.04 2.02 2.30 1djhA1 GLN 718 HG2 0.16 0.10 0.08 -0.04 2.40 2.70 1djhA1 GLN 718 HG3 0.24 -0.10 -0.12 -0.04 2.39 2.38 1djhA1 GLN 718 HE21 0.11 0.05 -0.21 -0.04 6.97 6.88 1djhA1 GLN 718 HE22 0.20 0.02 -0.29 -0.04 7.69 7.58 1djhA1 SER 719 H 0.16 0.49 0.27 -0.55 8.46 8.84 1djhA1 SER 719 HA 0.13 0.13 0.54 -0.75 4.49 4.54 1djhA1 SER 719 HB2 0.09 0.20 -0.16 -0.04 3.95 4.04 1djhA1 SER 719 HB3 0.12 -0.11 -0.06 -0.04 3.93 3.84 1djhA1 THR 720 H 0.14 0.32 0.13 -0.55 8.28 8.32 1djhA1 THR 720 HA 0.08 0.20 1.09 -0.75 4.39 5.01 1djhA1 THR 720 HB 0.09 0.11 0.03 -0.04 4.32 4.52 1djhA1 THR 720 HG23 -0.01 -0.02 -0.30 -0.04 1.22 0.85 1djhA1 ILE 721 H 0.06 0.85 0.29 -0.55 8.25 8.90 1djhA1 ILE 721 HA 0.05 0.29 0.92 -0.75 4.18 4.69 1djhA1 ILE 721 HB 0.01 -0.06 0.02 -0.04 1.89 1.81 1djhA1 ILE 721 HG12 0.32 0.11 -0.30 -0.04 1.49 1.57 1djhA1 ILE 721 HG13 0.22 -0.16 -0.51 -0.04 1.21 0.71 1djhA1 ILE 721 HG23 -0.43 0.07 -0.22 -0.04 0.93 0.32 1djhA1 ILE 721 HD13 0.10 0.01 -0.29 -0.04 0.88 0.65 1djhA1 PRO 722 HA 0.01 0.11 0.59 -0.51 4.44 4.65 1djhA1 PRO 722 HB2 -0.09 -0.09 0.00 -0.04 2.28 2.06 1djhA1 PRO 722 HB3 -0.07 0.09 0.07 -0.04 2.02 2.07 1djhA1 PRO 722 HG2 -0.01 0.09 0.08 -0.04 2.03 2.14 1djhA1 PRO 722 HG3 -0.03 0.05 -0.12 -0.04 2.03 1.89 1djhA1 PRO 722 HD2 -0.47 0.08 0.18 -0.04 3.68 3.43 1djhA1 PRO 722 HD3 0.12 0.28 0.07 -0.04 3.65 4.07 1djhA1 TRP 723 H 0.21 0.70 0.29 -0.55 7.97 8.62 1djhA1 TRP 723 HA -0.09 0.02 0.27 -0.75 4.62 4.07 1djhA1 TRP 723 HB2 -0.06 -0.03 0.07 -0.04 3.23 3.17 1djhA1 TRP 723 HB3 -0.06 0.07 0.18 -0.04 3.23 3.37 1djhA1 TRP 723 HD1 -0.05 0.01 -0.32 -0.04 7.22 6.82 1djhA1 TRP 723 HE1 -0.05 0.01 -0.12 -0.04 10.20 10.00 1djhA1 TRP 723 HE3 -0.08 -0.01 -0.13 -0.04 7.59 7.33 1djhA1 TRP 723 HZ2 -0.05 -0.01 -0.11 -0.04 7.44 7.23 1djhA1 TRP 723 HZ3 -0.09 -0.02 -0.13 -0.04 7.13 6.86 1djhA1 TRP 723 HH2 -0.04 -0.02 -0.16 -0.04 7.19 6.93 1djhA1 ASN 724 H 0.18 0.15 -0.13 -0.55 8.53 8.18 1djhA1 ASN 724 HA 0.02 0.13 0.41 -0.75 4.76 4.56 1djhA1 ASN 724 HB2 0.09 0.03 0.03 -0.04 2.88 2.99 1djhA1 ASN 724 HB3 0.13 0.01 0.15 -0.04 2.79 3.04 1djhA1 ASN 724 HD21 0.07 -0.07 -0.01 -0.04 7.03 6.98 1djhA1 ASN 724 HD22 0.04 0.06 0.03 -0.04 7.74 7.83 1djhA1 SER 725 H -0.16 0.63 -0.53 -0.55 8.46 7.86 1djhA1 SER 725 HA -0.20 0.13 0.90 -0.75 4.49 4.56 1djhA1 SER 725 HB2 -0.58 0.12 0.06 -0.04 3.95 3.50 1djhA1 SER 725 HB3 -0.63 -0.08 0.15 -0.04 3.93 3.33 1djhA1 LEU 726 H -0.32 0.38 -0.06 -0.55 8.37 7.82 1djhA1 LEU 726 HA -0.26 0.14 0.51 -0.75 4.35 3.97 1djhA1 LEU 726 HB2 -0.41 -0.03 0.05 -0.04 1.64 1.21 1djhA1 LEU 726 HB3 -0.58 0.01 0.12 -0.04 1.64 1.14 1djhA1 LEU 726 HG -0.29 0.09 -0.22 -0.04 1.64 1.18 1djhA1 LEU 726 HD13 -0.08 0.01 -0.04 -0.04 0.93 0.78 1djhA1 LEU 726 HD23 -0.45 -0.05 -0.11 -0.04 0.89 0.24 1djhA1 LYS 727 H -0.18 0.59 0.34 -0.55 8.42 8.61 1djhA1 LYS 727 HA -0.19 0.05 0.70 -0.75 4.32 4.13 1djhA1 LYS 727 HB2 -0.12 0.07 0.04 -0.04 1.87 1.82 1djhA1 LYS 727 HB3 -0.11 0.06 0.02 -0.04 1.79 1.72 1djhA1 LYS 727 HG2 -0.20 -0.01 -0.20 -0.04 1.46 1.01 1djhA1 LYS 727 HG3 -0.12 0.03 -0.20 -0.04 1.46 1.13 1djhA1 LYS 727 HD2 -0.12 -0.23 0.02 -0.04 1.69 1.32 1djhA1 LYS 727 HD3 -0.07 0.12 -0.00 -0.04 1.68 1.68 1djhA1 LYS 727 HE2 -0.13 0.08 0.06 -0.04 2.99 2.96 1djhA1 LYS 727 HE3 -0.18 -0.02 -0.03 -0.04 2.99 2.72 1djhA1 GLN 728 H -0.15 0.15 0.13 -0.55 8.47 8.05 1djhA1 GLN 728 HA -0.18 0.09 0.77 -0.75 4.36 4.28 1djhA1 GLN 728 HB2 -0.15 0.10 -0.04 -0.04 2.15 2.02 1djhA1 GLN 728 HB3 -0.17 0.05 0.18 -0.04 2.02 2.03 1djhA1 GLN 728 HG2 -0.20 -0.03 -0.24 -0.04 2.40 1.88 1djhA1 GLN 728 HG3 -0.17 0.05 -0.03 -0.04 2.39 2.20 1djhA1 GLN 728 HE21 -0.08 0.01 0.08 -0.04 6.97 6.94 1djhA1 GLN 728 HE22 -0.12 0.05 0.03 -0.04 7.69 7.61 1djhA1 GLY 729 H -0.23 0.58 0.37 -0.55 8.43 8.60 1djhA1 GLY 729 HA2 -0.38 0.01 0.32 -0.51 4.01 3.45 1djhA1 GLY 729 HA3 -0.24 0.08 0.48 -0.51 4.01 3.82 1djhA1 TYR 730 H -0.03 0.06 0.11 -0.55 8.29 7.89 1djhA1 TYR 730 HA -0.31 0.26 0.88 -0.75 4.56 4.64 1djhA1 TYR 730 HB2 0.19 -0.04 0.14 -0.04 3.06 3.32 1djhA1 TYR 730 HB3 0.08 0.00 -0.00 -0.04 2.98 3.02 1djhA1 TYR 730 HD2 0.02 0.04 -0.04 -0.04 7.15 7.13 1djhA1 TYR 730 HE2 0.16 -0.02 -0.05 -0.04 6.85 6.90 1djhA1 ARG 731 H -0.37 0.63 0.41 -0.55 8.46 8.57 1djhA1 ARG 731 HA -0.09 0.26 0.80 -0.75 4.34 4.56 1djhA1 ARG 731 HB2 -0.17 -0.20 -0.23 -0.04 1.90 1.26 1djhA1 ARG 731 HB3 -0.09 0.16 -0.11 -0.04 1.80 1.72 1djhA1 ARG 731 HG2 -0.13 -0.18 -1.35 -0.04 1.67 -0.04 1djhA1 ARG 731 HG3 -0.14 0.02 -0.49 -0.04 1.67 1.03 1djhA1 ARG 731 HD2 -0.08 0.10 -0.48 -0.04 3.22 2.73 1djhA1 ARG 731 HD3 -0.09 0.07 -0.07 -0.04 3.22 3.10 1djhA1 HIS 732 H 0.07 0.61 0.20 -0.55 8.41 8.74 1djhA1 HIS 732 HA 0.02 0.24 1.17 -0.75 4.63 5.31 1djhA1 HIS 732 HB2 0.12 0.16 0.07 -0.04 3.26 3.56 1djhA1 HIS 732 HB3 -0.15 -0.04 -0.12 -0.04 3.20 2.85 1djhA1 HIS 732 HD2 0.05 -0.04 -0.37 -0.04 6.97 6.56 1djhA1 HIS 732 HE1 -0.26 -0.08 -0.23 -0.04 7.75 7.14 1djhA1 VAL 733 H -0.06 0.66 0.34 -0.55 8.24 8.63 1djhA1 VAL 733 HA -0.03 0.07 0.81 -0.75 4.13 4.23 1djhA1 VAL 733 HB -0.28 -0.11 0.14 -0.04 2.12 1.83 1djhA1 VAL 733 HG13 -0.21 0.01 -0.27 -0.04 0.97 0.45 1djhA1 VAL 733 HG23 -0.86 0.01 -0.14 -0.04 0.95 -0.09 1djhA1 HIS 734 H 0.27 0.16 0.09 -0.55 8.41 8.39 1djhA1 HIS 734 HA 0.01 0.18 0.84 -0.75 4.63 4.90 1djhA1 HIS 734 HB2 -0.00 -0.05 0.16 -0.04 3.26 3.34 1djhA1 HIS 734 HB3 0.01 0.08 0.02 -0.04 3.20 3.26 1djhA1 HIS 734 HD2 -0.02 0.04 -0.05 -0.04 6.97 6.89 1djhA1 HIS 734 HE1 0.01 0.06 -0.16 -0.04 7.75 7.61 1djhA1 LEU 735 H 0.01 0.50 0.29 -0.55 8.37 8.63 1djhA1 LEU 735 HA 0.08 0.11 0.43 -0.75 4.35 4.21 1djhA1 LEU 735 HB2 0.08 0.06 0.05 -0.04 1.64 1.78 1djhA1 LEU 735 HB3 0.07 -0.13 -0.02 -0.04 1.64 1.52 1djhA1 LEU 735 HG -0.02 0.12 -0.14 -0.04 1.64 1.57 1djhA1 LEU 735 HD13 -0.02 -0.03 -0.26 -0.04 0.93 0.58 1djhA1 LEU 735 HD23 0.00 -0.03 -0.35 -0.04 0.89 0.47 1djhA1 LEU 736 H 0.12 0.67 0.48 -0.55 8.37 9.10 1djhA1 LEU 736 HA 0.01 0.23 1.00 -0.75 4.35 4.84 1djhA1 LEU 736 HB2 0.11 -0.08 0.05 -0.04 1.64 1.69 1djhA1 LEU 736 HB3 0.04 -0.02 -0.09 -0.04 1.64 1.53 1djhA1 LEU 736 HG 0.07 0.09 0.05 -0.04 1.64 1.81 1djhA1 LEU 736 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 1djhA1 LEU 736 HD23 0.02 0.03 -0.23 -0.04 0.89 0.67 1djhA1 SER 737 H -0.12 0.65 0.17 -0.55 8.46 8.62 1djhA1 SER 737 HA 0.28 0.20 0.55 -0.75 4.49 4.77 1djhA1 SER 737 HB2 0.05 -0.04 0.13 -0.04 3.95 4.04 1djhA1 SER 737 HB3 -0.36 0.13 0.05 -0.04 3.93 3.71 1djhA1 LYS 738 H 0.18 0.21 0.10 -0.55 8.42 8.36 1djhA1 LYS 738 HA -0.35 0.03 0.30 -0.75 4.32 3.55 1djhA1 LYS 738 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.94 1djhA1 LYS 738 HB3 -0.08 0.08 -0.20 -0.04 1.79 1.55 1djhA1 LYS 738 HG2 -0.26 -0.02 -0.04 -0.04 1.46 1.11 1djhA1 LYS 738 HG3 -0.33 -0.00 0.01 -0.04 1.46 1.10 1djhA1 LYS 738 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 1djhA1 LYS 738 HD3 -0.06 0.03 -0.03 -0.04 1.68 1.59 1djhA1 LYS 738 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 1djhA1 LYS 738 HE3 -0.07 0.01 -0.02 -0.04 2.99 2.87 1djhA1 ASN 739 H -0.01 -0.01 -0.37 -0.55 8.53 7.59 1djhA1 ASN 739 HA -0.05 0.24 0.68 -0.75 4.76 4.87 1djhA1 ASN 739 HB2 -0.02 -0.07 -0.01 -0.04 2.88 2.74 1djhA1 ASN 739 HB3 -0.02 0.10 0.12 -0.04 2.79 2.95 1djhA1 ASN 739 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 1djhA1 ASN 739 HD22 -0.00 -0.00 -0.00 -0.04 7.74 7.69 1djhA1 GLY 740 H -0.01 0.58 -0.44 -0.55 8.43 8.02 1djhA1 GLY 740 HA2 0.01 0.04 0.21 -0.51 4.01 3.75 1djhA1 GLY 740 HA3 -0.01 0.18 0.50 -0.51 4.01 4.17 1djhA1 ASP 741 H -0.04 -0.13 -0.39 -0.55 8.40 7.29 1djhA1 ASP 741 HA -0.03 0.17 0.46 -0.75 4.63 4.48 1djhA1 ASP 741 HB2 -0.11 -0.15 -0.02 -0.04 2.71 2.39 1djhA1 ASP 741 HB3 -0.06 0.11 -0.00 -0.04 2.70 2.70 1djhA1 GLN 742 H -0.03 0.13 0.18 -0.55 8.47 8.20 1djhA1 GLN 742 HA -0.00 0.15 0.50 -0.75 4.36 4.25 1djhA1 GLN 742 HB2 0.00 -0.06 0.16 -0.04 2.15 2.21 1djhA1 GLN 742 HB3 0.03 0.01 -0.15 -0.04 2.02 1.88 1djhA1 GLN 742 HG2 -0.01 0.05 0.01 -0.04 2.40 2.42 1djhA1 GLN 742 HG3 -0.00 0.00 0.02 -0.04 2.39 2.36 1djhA1 GLN 742 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 1djhA1 GLN 742 HE22 -0.04 0.02 -0.01 -0.04 7.69 7.62 1djhA1 HIS 743 H 0.10 0.61 0.25 -0.55 8.41 8.82 1djhA1 HIS 743 HA 0.03 0.08 0.79 -0.75 4.63 4.77 1djhA1 HIS 743 HB2 0.02 0.52 0.29 -0.04 3.26 4.06 1djhA1 HIS 743 HB3 0.01 -0.22 0.17 -0.04 3.20 3.11 1djhA1 HIS 743 HD2 0.03 -0.00 -0.29 -0.04 6.97 6.66 1djhA1 HIS 743 HE1 0.04 -0.05 -0.03 -0.04 7.75 7.67 1djhA1 PRO 744 HA 0.07 0.08 0.31 -0.51 4.44 4.38 1djhA1 PRO 744 HB2 0.04 0.02 -0.04 -0.04 2.28 2.26 1djhA1 PRO 744 HB3 0.05 0.03 0.10 -0.04 2.02 2.15 1djhA1 PRO 744 HG2 0.07 -0.07 0.05 -0.04 2.03 2.04 1djhA1 PRO 744 HG3 0.07 0.03 0.08 -0.04 2.03 2.17 1djhA1 PRO 744 HD2 0.26 0.04 0.25 -0.04 3.68 4.18 1djhA1 PRO 744 HD3 0.10 0.30 0.27 -0.04 3.65 4.28 1djhA1 SER 745 H 0.03 0.01 -0.19 -0.55 8.46 7.77 1djhA1 SER 745 HA -0.05 0.31 1.05 -0.75 4.49 5.05 1djhA1 SER 745 HB2 -0.03 0.01 0.03 -0.04 3.95 3.92 1djhA1 SER 745 HB3 -0.04 0.00 0.05 -0.04 3.93 3.90 1djhA1 ALA 746 H 0.01 0.17 -0.09 -0.55 8.40 7.94 1djhA1 ALA 746 HA -0.08 0.42 0.78 -0.75 4.34 4.71 1djhA1 ALA 746 HB3 -0.10 -0.03 0.13 -0.04 1.41 1.37 1djhA1 THR 747 H -0.08 0.51 0.32 -0.55 8.28 8.48 1djhA1 THR 747 HA -0.12 0.23 1.06 -0.75 4.39 4.81 1djhA1 THR 747 HB -0.08 -0.01 -0.03 -0.04 4.32 4.16 1djhA1 THR 747 HG23 -0.60 0.00 -0.34 -0.04 1.22 0.24 1djhA1 LEU 748 H -0.03 0.52 0.37 -0.55 8.37 8.68 1djhA1 LEU 748 HA 0.11 0.18 0.99 -0.75 4.35 4.88 1djhA1 LEU 748 HB2 -0.14 -0.05 0.09 -0.04 1.64 1.50 1djhA1 LEU 748 HB3 -0.03 0.02 -0.03 -0.04 1.64 1.55 1djhA1 LEU 748 HG -0.02 0.01 -0.26 -0.04 1.64 1.33 1djhA1 LEU 748 HD13 -0.04 -0.02 -0.17 -0.04 0.93 0.67 1djhA1 LEU 748 HD23 0.09 0.02 -0.08 -0.04 0.89 0.88 1djhA1 PHE 749 H 0.21 0.71 0.35 -0.55 8.34 9.06 1djhA1 PHE 749 HA -0.34 0.32 1.04 -0.75 4.62 4.89 1djhA1 PHE 749 HB2 0.00 0.03 -0.05 -0.04 3.15 3.08 1djhA1 PHE 749 HB3 -0.01 -0.21 0.18 -0.04 3.06 2.97 1djhA1 PHE 749 HD2 -0.80 -0.02 -0.11 -0.04 7.28 6.31 1djhA1 PHE 749 HE2 -0.18 0.01 -0.20 -0.04 7.38 6.97 1djhA1 PHE 749 HZ -0.17 -0.02 -0.11 -0.04 7.32 6.98 1djhA1 VAL 750 H -0.59 0.93 0.42 -0.55 8.24 8.44 1djhA1 VAL 750 HA -0.26 0.09 1.10 -0.75 4.13 4.31 1djhA1 VAL 750 HB -0.10 0.02 0.04 -0.04 2.12 2.03 1djhA1 VAL 750 HG13 -0.14 -0.05 -0.31 -0.04 0.97 0.43 1djhA1 VAL 750 HG23 -0.26 0.03 -0.25 -0.04 0.95 0.43 1djhA1 LYS 751 H -0.18 0.36 0.29 -0.55 8.42 8.33 1djhA1 LYS 751 HA -0.37 0.48 0.93 -0.75 4.32 4.60 1djhA1 LYS 751 HB2 -0.32 -0.04 -0.10 -0.04 1.87 1.37 1djhA1 LYS 751 HB3 -0.20 -0.09 0.11 -0.04 1.79 1.57 1djhA1 LYS 751 HG2 -0.30 -0.03 -0.19 -0.04 1.46 0.89 1djhA1 LYS 751 HG3 -0.53 0.12 -0.15 -0.04 1.46 0.86 1djhA1 LYS 751 HD2 -2.04 -0.02 -0.11 -0.04 1.69 -0.52 1djhA1 LYS 751 HD3 -0.32 -0.06 -0.08 -0.04 1.68 1.18 1djhA1 LYS 751 HE2 -0.37 0.05 -0.08 -0.04 2.99 2.56 1djhA1 LYS 751 HE3 -0.73 -0.00 -0.05 -0.04 2.99 2.18 1djhA1 ILE 752 H -0.24 0.68 0.26 -0.55 8.25 8.40 1djhA1 ILE 752 HA -0.10 0.24 1.13 -0.75 4.18 4.69 1djhA1 ILE 752 HB -0.17 0.14 0.17 -0.04 1.89 1.99 1djhA1 ILE 752 HG12 -0.02 -0.07 -0.11 -0.04 1.49 1.25 1djhA1 ILE 752 HG13 -0.10 -0.18 -0.32 -0.04 1.21 0.57 1djhA1 ILE 752 HG23 -0.19 -0.02 -0.34 -0.04 0.93 0.34 1djhA1 ILE 752 HD13 -0.11 0.03 -0.10 -0.04 0.88 0.66 1djhA1 SER 753 H -0.09 0.54 0.35 -0.55 8.46 8.71 1djhA1 SER 753 HA -0.14 0.15 0.94 -0.75 4.49 4.70 1djhA1 SER 753 HB2 -0.13 0.07 0.03 -0.04 3.95 3.88 1djhA1 SER 753 HB3 -0.11 -0.02 -0.11 -0.04 3.93 3.65 1djhA1 ILE 754 H -0.10 0.27 0.16 -0.55 8.25 8.04 1djhA1 ILE 754 HA 0.01 0.27 1.04 -0.75 4.18 4.75 1djhA1 ILE 754 HB -0.10 0.03 0.10 -0.04 1.89 1.88 1djhA1 ILE 754 HG12 -0.34 -0.03 -0.13 -0.04 1.49 0.96 1djhA1 ILE 754 HG13 -0.26 -0.09 -0.40 -0.04 1.21 0.42 1djhA1 ILE 754 HG23 0.19 -0.02 -0.22 -0.04 0.93 0.85 1djhA1 ILE 754 HD13 -0.66 0.02 -0.11 -0.04 0.88 0.09 1djhA1 GLN 755 H 0.06 0.57 0.30 -0.55 8.47 8.86 1djhA1 GLN 755 HA 0.02 0.16 0.96 -0.75 4.36 4.74 1djhA1 GLN 755 HB2 -0.00 0.03 -0.08 -0.04 2.15 2.06 1djhA1 GLN 755 HB3 0.01 0.04 0.06 -0.04 2.02 2.10 1djhA1 GLN 755 HG2 0.01 -0.06 -0.21 -0.04 2.40 2.10 1djhA1 GLN 755 HG3 0.00 -0.02 0.01 -0.04 2.39 2.34 1djhA1 GLN 755 HE21 0.01 -0.09 -0.09 -0.04 6.97 6.77 1djhA1 GLN 755 HE22 0.01 0.60 -0.26 -0.04 7.69 8.00 1djhA1 ASP 756 H 0.02 0.13 0.08 -0.55 8.40 8.09 1djhA1 ASP 756 HA 0.01 0.28 0.59 -0.75 4.63 4.75 1djhA1 ASP 756 HB2 0.01 -0.03 0.11 -0.04 2.71 2.76 1djhA1 ASP 756 HB3 0.00 0.08 0.09 -0.04 2.70 2.82