============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. TRP 3 1.040 87.449 7.726 -29.899 -99.200 -91.000 TRP6 3 1.020 88.284 9.307 -31.435 -99.200 -91.000 TRP 5 1.040 88.217 9.187 -25.003 -99.200 -91.000 TRP6 5 1.020 88.267 10.620 -23.122 -99.200 -91.000 TRP 6 1.040 93.644 11.033 -24.823 -99.200 -91.000 TRP6 6 1.020 92.869 8.832 -25.180 -99.200 -91.000 TYR 11 0.840 80.839 16.929 -28.382 -99.200 -91.000 TRP 17 1.040 75.022 12.304 -27.898 -99.200 -91.000 TRP6 17 1.020 73.062 12.441 -29.187 -99.200 -91.000 PHE 19 1.000 74.587 8.846 -36.298 -99.200 -91.000 HIS 22 0.900 69.359 3.987 -29.015 -99.200 -91.000 PHE 27 1.000 60.961 -3.981 -24.427 -99.200 -91.000 TYR 31 0.840 55.808 -17.904 -15.685 -99.200 -91.000 PHE 40 1.000 51.146 -22.562 -4.115 -99.200 -91.000 TYR 41 0.840 51.996 -29.966 -2.028 -99.200 -91.000 TYR 42 0.840 46.650 -21.597 0.740 -99.200 -91.000 PHE 59 1.000 58.919 -12.734 -10.180 -99.200 -91.000 PHE 60 1.000 58.100 -15.840 -0.319 -99.200 -91.000 HIS 66 0.900 68.430 -13.374 0.667 -99.200 -91.000 TYR 68 0.840 66.544 -9.104 0.681 -99.200 -91.000 PHE 74 1.000 61.515 -9.843 0.604 -99.200 -91.000 PHE 78 1.000 55.002 -13.356 -2.029 -99.200 -91.000 PHE 79 1.000 49.443 -12.801 2.463 -99.200 -91.000 TRP 82 1.040 51.756 -13.945 -5.504 -99.200 -91.000 TRP6 82 1.020 51.610 -15.867 -4.139 -99.200 -91.000 PHE 102 1.000 55.331 -19.516 -2.612 -99.200 -91.000 TYR 108 0.840 61.248 -26.861 -13.377 -99.200 -91.000 PHE 109 1.000 62.123 -21.804 -11.275 -99.200 -91.000 TYR 138 0.840 68.975 -6.115 -30.368 -99.200 -91.000 PHE 140 1.000 79.656 -3.951 -29.387 -99.200 -91.000 HIS 146 0.900 85.399 7.493 -33.295 -99.200 -91.000 PHE 153 1.000 72.995 -6.269 -24.955 -99.200 -91.000 PHE 161 1.000 64.077 -2.035 -4.010 -99.200 -91.000 HIS 167 0.900 63.907 0.522 0.311 -99.200 -91.000 HIS 199 0.900 53.821 -4.455 -26.859 -99.200 -91.000 TRP 201 1.040 60.237 2.627 -29.624 -99.200 -91.000 TRP6 201 1.020 61.192 0.932 -28.314 -99.200 -91.000 HIS 206 0.900 65.501 12.056 -32.166 -99.200 -91.000 TRP 212 1.040 69.161 9.711 -21.000 -99.200 -91.000 TRP6 212 1.020 67.128 9.289 -22.122 -99.200 -91.000 TRP 216 1.040 62.390 1.403 -16.741 -99.200 -91.000 TRP6 216 1.020 64.450 0.319 -17.134 -99.200 -91.000 TYR 226 0.840 68.299 8.110 -16.697 -99.200 -91.000 TRP 241 1.040 90.716 14.130 -18.886 -99.200 -91.000 TRP6 241 1.020 89.669 16.077 -19.720 -99.200 -91.000 TYR 244 0.840 89.842 10.649 -11.058 -99.200 -91.000 TYR 261 0.840 87.594 23.665 7.612 -99.200 -91.000 TRP 265 1.040 85.578 25.382 12.621 -99.200 -91.000 TRP6 265 1.020 87.656 24.321 12.964 -99.200 -91.000 TYR 280 0.840 87.291 19.454 11.983 -99.200 -91.000 PHE 281 1.000 82.244 16.628 12.420 -99.200 -91.000 HIS 311 0.900 72.356 9.024 13.429 -99.200 -91.000 HIS 315 0.900 82.514 9.825 24.732 -99.200 -91.000 TYR 323 0.840 89.273 19.881 23.956 -99.200 -91.000 PHE 327 1.000 81.894 11.762 14.007 -99.200 -91.000 PHE 329 1.000 77.363 8.230 10.346 -99.200 -91.000 TYR 337 0.840 82.420 7.236 9.977 -99.200 -91.000 TYR 338 0.840 82.216 3.208 17.389 -99.200 -91.000 PHE 348 1.000 84.077 17.834 23.100 -99.200 -91.000 PHE 354 1.000 77.217 23.177 15.541 -99.200 -91.000 PHE 365 1.000 76.680 19.257 11.317 -99.200 -91.000 HIS 376 0.900 80.933 28.316 2.393 -99.200 -91.000 PHE 389 1.000 86.498 19.589 0.281 -99.200 -91.000 TYR 392 0.840 92.852 17.317 -1.977 -99.200 -91.000 TYR 419 0.840 99.808 0.355 -6.849 -99.200 -91.000 HIS 432 0.900 84.848 3.077 1.127 -99.200 -91.000 TRP 456 1.040 104.476 3.677 -8.353 -99.200 -91.000 TRP6 456 1.020 103.894 1.481 -8.987 -99.200 -91.000 TRP 460 1.040 109.623 4.478 -9.092 -99.200 -91.000 TRP6 460 1.020 111.885 4.610 -8.414 -99.200 -91.000 TYR 468 0.840 95.165 0.626 -12.972 -99.200 -91.000 PHE 476 1.000 91.318 3.288 -14.707 -99.200 -91.000 TRP 478 1.040 91.282 7.687 -19.960 -99.200 -91.000 TRP6 478 1.020 91.522 9.238 -18.192 -99.200 -91.000 TYR 487 0.840 99.272 13.174 -13.263 -99.200 -91.000 PHE 489 1.000 94.897 14.830 -7.732 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k4sA1 GLN 201 HA 0.11 0.02 0.21 -0.75 4.36 3.95 1k4sA1 LYS 202 H 0.19 0.21 0.11 -0.55 8.42 8.37 1k4sA1 LYS 202 HA 0.16 0.00 0.29 -0.75 4.32 4.01 1k4sA1 TRP 203 H 0.37 0.02 -0.35 -0.55 7.97 7.46 1k4sA1 TRP 203 HA -0.08 0.11 0.51 -0.75 4.62 4.40 1k4sA1 TRP 203 HB2 -0.02 0.09 -0.03 -0.04 3.23 3.23 1k4sA1 TRP 203 HB3 0.11 0.01 0.06 -0.04 3.23 3.37 1k4sA1 TRP 203 HD1 0.08 0.01 -0.02 -0.04 7.22 7.24 1k4sA1 TRP 203 HE1 -0.02 -0.03 -0.00 -0.04 10.20 10.11 1k4sA1 TRP 203 HE3 -0.13 0.12 0.08 -0.04 7.59 7.62 1k4sA1 TRP 203 HZ2 0.06 0.04 -0.05 -0.04 7.44 7.44 1k4sA1 TRP 203 HZ3 -0.04 0.07 -0.07 -0.04 7.13 7.04 1k4sA1 TRP 203 HH2 0.05 0.05 -0.10 -0.04 7.19 7.14 1k4sA1 LYS 204 H -0.61 0.19 0.06 -0.55 8.42 7.50 1k4sA1 LYS 204 HA -2.29 0.28 0.96 -0.75 4.32 2.51 1k4sA1 LYS 204 HB2 -0.85 0.05 0.12 -0.04 1.87 1.15 1k4sA1 LYS 204 HB3 -1.90 -0.11 0.18 -0.04 1.79 -0.08 1k4sA1 LYS 204 HG2 -0.68 0.08 -0.22 -0.04 1.46 0.60 1k4sA1 LYS 204 HG3 -0.33 0.15 -0.29 -0.04 1.46 0.95 1k4sA1 LYS 204 HD2 -0.30 0.01 -0.02 -0.04 1.69 1.34 1k4sA1 LYS 204 HD3 -0.33 -0.03 -0.03 -0.04 1.68 1.25 1k4sA1 LYS 204 HE2 0.10 -0.03 -0.08 -0.04 2.99 2.94 1k4sA1 LYS 204 HE3 -0.03 0.07 -0.06 -0.04 2.99 2.93 1k4sA1 TRP 205 H -1.74 0.22 -0.22 -0.55 7.97 5.68 1k4sA1 TRP 205 HA -1.30 0.05 0.24 -0.75 4.62 2.86 1k4sA1 TRP 205 HB2 -0.14 0.05 -0.00 -0.04 3.23 3.10 1k4sA1 TRP 205 HB3 -0.45 -0.05 0.08 -0.04 3.23 2.77 1k4sA1 TRP 205 HD1 -0.18 0.01 -0.02 -0.04 7.22 6.99 1k4sA1 TRP 205 HE1 0.17 0.25 0.01 -0.04 10.20 10.59 1k4sA1 TRP 205 HE3 -0.20 0.08 -0.32 -0.04 7.59 7.11 1k4sA1 TRP 205 HZ2 -1.17 0.13 -0.08 -0.04 7.44 6.28 1k4sA1 TRP 205 HZ3 -0.63 0.02 -0.01 -0.04 7.13 6.46 1k4sA1 TRP 205 HH2 -0.96 0.01 -0.22 -0.04 7.19 5.98 1k4sA1 TRP 206 H -1.21 0.03 -0.43 -0.55 7.97 5.81 1k4sA1 TRP 206 HA -0.66 0.15 0.58 -0.75 4.62 3.94 1k4sA1 TRP 206 HB2 -0.92 0.04 0.02 -0.04 3.23 2.33 1k4sA1 TRP 206 HB3 -2.04 -0.03 0.05 -0.04 3.23 1.17 1k4sA1 TRP 206 HD1 -0.33 0.04 -0.15 -0.04 7.22 6.74 1k4sA1 TRP 206 HE1 -0.20 0.03 -0.05 -0.04 10.20 9.94 1k4sA1 TRP 206 HE3 -3.41 -0.09 -0.02 -0.04 7.59 4.03 1k4sA1 TRP 206 HZ2 -0.14 -0.03 -0.04 -0.04 7.44 7.18 1k4sA1 TRP 206 HZ3 -0.41 0.12 0.15 -0.04 7.13 6.95 1k4sA1 TRP 206 HH2 -0.08 0.03 -0.11 -0.04 7.19 6.98 1k4sA1 GLU 207 H -1.86 0.17 0.00 -0.55 8.60 6.36 1k4sA1 GLU 207 HA -0.36 0.01 0.29 -0.75 4.29 3.48 1k4sA1 GLU 207 HB2 -0.96 0.12 0.15 -0.04 2.09 1.36 1k4sA1 GLU 207 HB3 -0.41 -0.05 0.10 -0.04 1.99 1.59 1k4sA1 GLU 207 HG2 -0.36 0.00 0.02 -0.04 2.34 1.97 1k4sA1 GLU 207 HG3 -0.90 -0.05 0.05 -0.04 2.34 1.40 1k4sA1 GLU 208 H -0.43 0.15 -1.36 -0.55 8.60 6.41 1k4sA1 GLU 208 HA -0.10 0.06 0.84 -0.75 4.29 4.34 1k4sA1 GLU 208 HB2 0.02 0.15 -0.05 -0.04 2.09 2.16 1k4sA1 GLU 208 HB3 0.08 -0.10 0.02 -0.04 1.99 1.95 1k4sA1 GLU 208 HG2 -0.76 0.04 -0.28 -0.04 2.34 1.29 1k4sA1 GLU 208 HG3 -0.33 -0.11 -0.17 -0.04 2.34 1.69 1k4sA1 GLU 209 H -0.01 0.01 0.10 -0.55 8.60 8.15 1k4sA1 GLU 209 HA -0.01 0.02 0.30 -0.75 4.29 3.84 1k4sA1 GLU 209 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.14 1k4sA1 GLU 209 HB3 -0.02 -0.04 0.02 -0.04 1.99 1.91 1k4sA1 GLU 209 HG2 -0.04 -0.04 -0.03 -0.04 2.34 2.19 1k4sA1 GLU 209 HG3 -0.04 0.23 -0.22 -0.04 2.34 2.26 1k4sA1 ARG 210 H 0.02 0.06 0.14 -0.55 8.46 8.13 1k4sA1 ARG 210 HA 0.10 0.13 0.64 -0.75 4.34 4.46 1k4sA1 ARG 210 HB2 0.08 0.00 -0.01 -0.04 1.90 1.93 1k4sA1 ARG 210 HB3 0.14 0.02 0.08 -0.04 1.80 1.99 1k4sA1 ARG 210 HG2 0.12 0.01 0.02 -0.04 1.67 1.78 1k4sA1 ARG 210 HG3 0.07 0.06 0.03 -0.04 1.67 1.79 1k4sA1 ARG 210 HD2 0.03 -0.10 0.15 -0.04 3.22 3.26 1k4sA1 ARG 210 HD3 0.05 0.01 0.03 -0.04 3.22 3.28 1k4sA1 TYR 211 H 0.24 0.11 0.17 -0.55 8.29 8.26 1k4sA1 TYR 211 HA 0.06 0.12 0.42 -0.75 4.56 4.40 1k4sA1 TYR 211 HB2 0.07 -0.05 0.13 -0.04 3.06 3.18 1k4sA1 TYR 211 HB3 0.04 0.02 -0.09 -0.04 2.98 2.91 1k4sA1 TYR 211 HD2 0.06 0.01 -0.08 -0.04 7.15 7.10 1k4sA1 TYR 211 HE2 0.10 -0.06 -0.16 -0.04 6.85 6.69 1k4sA1 PRO 212 HA 0.07 0.07 0.39 -0.51 4.44 4.46 1k4sA1 PRO 212 HB2 0.07 0.04 0.18 -0.04 2.28 2.53 1k4sA1 PRO 212 HB3 0.04 -0.01 0.18 -0.04 2.02 2.19 1k4sA1 PRO 212 HG2 0.02 -0.00 0.07 -0.04 2.03 2.08 1k4sA1 PRO 212 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1k4sA1 PRO 212 HD2 0.30 0.11 0.09 -0.04 3.68 4.13 1k4sA1 PRO 212 HD3 -0.16 0.13 0.21 -0.04 3.65 3.79 1k4sA1 GLU 213 H 0.14 0.45 -0.58 -0.55 8.60 8.06 1k4sA1 GLU 213 HA 0.06 0.01 0.28 -0.75 4.29 3.88 1k4sA1 GLU 213 HB2 0.04 -0.02 0.03 -0.04 2.09 2.10 1k4sA1 GLU 213 HB3 0.04 -0.01 -0.41 -0.04 1.99 1.57 1k4sA1 GLU 213 HG2 0.01 -0.06 -0.18 -0.04 2.34 2.06 1k4sA1 GLU 213 HG3 0.01 -0.04 -0.07 -0.04 2.34 2.20 1k4sA1 GLY 214 H -0.01 0.10 0.03 -0.55 8.43 8.01 1k4sA1 GLY 214 HA2 -0.05 0.01 0.36 -0.51 4.01 3.81 1k4sA1 GLY 214 HA3 -0.04 0.06 0.38 -0.51 4.01 3.90 1k4sA1 ILE 215 H -0.03 1.26 -0.01 -0.55 8.25 8.92 1k4sA1 ILE 215 HA -0.24 0.06 0.49 -0.75 4.18 3.73 1k4sA1 ILE 215 HB -0.03 -0.01 0.05 -0.04 1.89 1.86 1k4sA1 ILE 215 HG12 0.16 -0.04 -0.11 -0.04 1.49 1.47 1k4sA1 ILE 215 HG13 0.06 -0.08 -0.42 -0.04 1.21 0.74 1k4sA1 ILE 215 HG23 0.21 0.15 -0.15 -0.04 0.93 1.10 1k4sA1 ILE 215 HD13 -0.26 0.12 0.09 -0.04 0.88 0.78 1k4sA1 LYS 216 H -0.59 0.80 0.39 -0.55 8.42 8.47 1k4sA1 LYS 216 HA -0.42 0.06 0.61 -0.75 4.32 3.83 1k4sA1 LYS 216 HB2 -0.85 0.10 0.04 -0.04 1.87 1.12 1k4sA1 LYS 216 HB3 -0.01 -0.14 -0.08 -0.04 1.79 1.52 1k4sA1 LYS 216 HG2 -0.29 0.20 -0.26 -0.04 1.46 1.07 1k4sA1 LYS 216 HG3 -0.14 -0.14 -0.60 -0.04 1.46 0.54 1k4sA1 LYS 216 HD2 -0.08 -0.11 -0.21 -0.04 1.69 1.25 1k4sA1 LYS 216 HD3 -0.18 0.03 -0.34 -0.04 1.68 1.14 1k4sA1 LYS 216 HE2 -0.10 0.22 -0.26 -0.04 2.99 2.81 1k4sA1 LYS 216 HE3 -0.07 -0.06 -0.24 -0.04 2.99 2.58 1k4sA1 TRP 217 H -0.82 0.31 0.19 -0.55 7.97 7.10 1k4sA1 TRP 217 HA -0.03 0.08 0.44 -0.75 4.62 4.36 1k4sA1 TRP 217 HB2 0.02 -0.17 0.12 -0.04 3.23 3.15 1k4sA1 TRP 217 HB3 -0.07 0.11 0.07 -0.04 3.23 3.30 1k4sA1 TRP 217 HD1 -0.17 0.00 -0.29 -0.04 7.22 6.72 1k4sA1 TRP 217 HE1 -0.20 0.33 0.08 -0.04 10.20 10.36 1k4sA1 TRP 217 HE3 -0.03 -0.12 -0.98 -0.04 7.59 6.42 1k4sA1 TRP 217 HZ2 -0.25 0.11 -0.19 -0.04 7.44 7.07 1k4sA1 TRP 217 HZ3 -0.08 -0.01 -0.14 -0.04 7.13 6.86 1k4sA1 TRP 217 HH2 -0.10 -0.10 -0.36 -0.04 7.19 6.60 1k4sA1 LYS 218 H 0.51 0.00 0.23 -0.55 8.42 8.61 1k4sA1 LYS 218 HA 0.23 0.19 0.85 -0.75 4.32 4.85 1k4sA1 LYS 218 HB2 0.25 0.01 0.04 -0.04 1.87 2.13 1k4sA1 LYS 218 HB3 0.27 -0.01 0.16 -0.04 1.79 2.18 1k4sA1 LYS 218 HG2 0.16 0.02 -0.03 -0.04 1.46 1.56 1k4sA1 LYS 218 HG3 0.16 0.01 0.10 -0.04 1.46 1.69 1k4sA1 LYS 218 HD2 0.09 0.01 0.00 -0.04 1.69 1.76 1k4sA1 LYS 218 HD3 0.07 0.00 0.01 -0.04 1.68 1.72 1k4sA1 LYS 218 HE2 0.15 -0.03 -0.06 -0.04 2.99 3.01 1k4sA1 LYS 218 HE3 0.07 0.01 -0.01 -0.04 2.99 3.01 1k4sA1 PHE 219 H 0.43 -0.09 0.28 -0.55 8.34 8.41 1k4sA1 PHE 219 HA 0.16 0.29 1.09 -0.75 4.62 5.40 1k4sA1 PHE 219 HB2 0.06 0.06 -0.11 -0.04 3.15 3.11 1k4sA1 PHE 219 HB3 0.03 -0.09 0.01 -0.04 3.06 2.96 1k4sA1 PHE 219 HD2 -0.03 -0.04 -0.31 -0.04 7.28 6.87 1k4sA1 PHE 219 HE2 -0.05 -0.01 -0.17 -0.04 7.38 7.11 1k4sA1 PHE 219 HZ -0.05 -0.04 -0.09 -0.04 7.32 7.10 1k4sA1 LEU 220 H -1.16 0.23 0.16 -0.55 8.37 7.05 1k4sA1 LEU 220 HA -0.78 0.38 0.98 -0.75 4.35 4.17 1k4sA1 LEU 220 HB2 -1.98 -0.08 -0.13 -0.04 1.64 -0.58 1k4sA1 LEU 220 HB3 -1.46 0.27 0.10 -0.04 1.64 0.52 1k4sA1 LEU 220 HG -0.39 -0.01 -0.27 -0.04 1.64 0.93 1k4sA1 LEU 220 HD13 -0.45 -0.06 -0.10 -0.04 0.93 0.28 1k4sA1 LEU 220 HD23 -0.81 -0.00 -0.03 -0.04 0.89 0.01 1k4sA1 GLU 221 H -0.42 0.41 0.31 -0.55 8.60 8.36 1k4sA1 GLU 221 HA -0.32 0.17 0.92 -0.75 4.29 4.30 1k4sA1 GLU 221 HB2 -0.30 -0.05 -0.15 -0.04 2.09 1.55 1k4sA1 GLU 221 HB3 0.01 -0.01 0.11 -0.04 1.99 2.05 1k4sA1 GLU 221 HG2 -0.04 0.16 -0.06 -0.04 2.34 2.35 1k4sA1 GLU 221 HG3 -0.07 -0.02 0.02 -0.04 2.34 2.22 1k4sA1 HIS 222 H -0.42 0.32 0.21 -0.55 8.41 7.97 1k4sA1 HIS 222 HA -0.01 0.17 0.80 -0.75 4.63 4.85 1k4sA1 HIS 222 HB2 0.01 0.05 0.02 -0.04 3.26 3.31 1k4sA1 HIS 222 HB3 -0.08 -0.06 -0.09 -0.04 3.20 2.94 1k4sA1 HIS 222 HD2 -0.25 -0.02 -0.09 -0.04 6.97 6.57 1k4sA1 HIS 222 HE1 -0.14 -0.06 0.03 -0.04 7.75 7.53 1k4sA1 LYS 223 H 0.19 0.19 0.08 -0.55 8.42 8.33 1k4sA1 LYS 223 HA 0.12 0.11 0.61 -0.75 4.32 4.40 1k4sA1 LYS 223 HB2 0.09 0.01 0.19 -0.04 1.87 2.11 1k4sA1 LYS 223 HB3 0.43 0.09 0.24 -0.04 1.79 2.50 1k4sA1 LYS 223 HG2 0.03 -0.08 0.03 -0.04 1.46 1.40 1k4sA1 LYS 223 HG3 -0.19 0.11 0.13 -0.04 1.46 1.47 1k4sA1 LYS 223 HD2 0.03 -0.06 0.05 -0.04 1.69 1.67 1k4sA1 LYS 223 HD3 0.41 0.05 0.11 -0.04 1.68 2.20 1k4sA1 LYS 223 HE2 0.22 0.01 0.02 -0.04 2.99 3.20 1k4sA1 LYS 223 HE3 0.28 0.06 -0.03 -0.04 2.99 3.26 1k4sA1 GLY 224 H 0.34 -0.00 -0.52 -0.55 8.43 7.70 1k4sA1 GLY 224 HA2 0.18 -0.06 0.26 -0.51 4.01 3.88 1k4sA1 GLY 224 HA3 0.31 0.13 0.43 -0.51 4.01 4.36 1k4sA1 PRO 225 HA 0.09 0.18 0.59 -0.51 4.44 4.79 1k4sA1 PRO 225 HB2 -0.15 -0.06 0.01 -0.04 2.28 2.04 1k4sA1 PRO 225 HB3 -0.00 -0.03 0.01 -0.04 2.02 1.96 1k4sA1 PRO 225 HG2 0.50 0.03 -0.11 -0.04 2.03 2.40 1k4sA1 PRO 225 HG3 0.10 -0.01 -0.05 -0.04 2.03 2.02 1k4sA1 PRO 225 HD2 0.52 0.14 0.15 -0.04 3.68 4.45 1k4sA1 PRO 225 HD3 0.04 0.05 0.07 -0.04 3.65 3.76 1k4sA1 VAL 226 H -0.00 0.41 0.09 -0.55 8.24 8.19 1k4sA1 VAL 226 HA -0.10 0.18 0.76 -0.75 4.13 4.22 1k4sA1 VAL 226 HB 0.17 -0.13 -0.20 -0.04 2.12 1.93 1k4sA1 VAL 226 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 1k4sA1 VAL 226 HG23 -0.50 0.02 -0.25 -0.04 0.95 0.18 1k4sA1 PHE 227 H 0.48 0.17 -0.07 -0.55 8.34 8.36 1k4sA1 PHE 227 HA -0.09 -0.04 0.39 -0.75 4.62 4.13 1k4sA1 PHE 227 HB2 -0.06 -0.01 0.04 -0.04 3.15 3.09 1k4sA1 PHE 227 HB3 -0.08 0.11 -0.01 -0.04 3.06 3.04 1k4sA1 PHE 227 HD2 -0.07 0.09 -0.01 -0.04 7.28 7.24 1k4sA1 PHE 227 HE2 0.09 -0.14 -0.20 -0.04 7.38 7.08 1k4sA1 PHE 227 HZ 0.19 -0.08 -0.16 -0.04 7.32 7.23 1k4sA1 ALA 228 H -0.03 0.04 0.11 -0.55 8.40 7.97 1k4sA1 ALA 228 HA 0.03 0.11 0.39 -0.75 4.34 4.11 1k4sA1 ALA 228 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 1k4sA1 PRO 229 HA 0.06 0.09 0.49 -0.51 4.44 4.58 1k4sA1 PRO 229 HB2 0.07 0.05 0.03 -0.04 2.28 2.39 1k4sA1 PRO 229 HB3 0.06 0.00 0.11 -0.04 2.02 2.15 1k4sA1 PRO 229 HG2 0.07 -0.01 0.11 -0.04 2.03 2.17 1k4sA1 PRO 229 HG3 0.06 0.00 0.08 -0.04 2.03 2.13 1k4sA1 PRO 229 HD2 0.05 0.04 0.21 -0.04 3.68 3.94 1k4sA1 PRO 229 HD3 0.06 0.16 0.16 -0.04 3.65 3.99 1k4sA1 PRO 230 HA 0.11 -0.02 0.41 -0.51 4.44 4.43 1k4sA1 PRO 230 HB2 0.06 0.05 -0.05 -0.04 2.28 2.31 1k4sA1 PRO 230 HB3 0.06 0.01 0.10 -0.04 2.02 2.15 1k4sA1 PRO 230 HG2 0.05 -0.00 0.02 -0.04 2.03 2.05 1k4sA1 PRO 230 HG3 0.03 0.02 0.05 -0.04 2.03 2.09 1k4sA1 PRO 230 HD2 0.05 0.04 0.23 -0.04 3.68 3.97 1k4sA1 PRO 230 HD3 0.05 0.22 0.18 -0.04 3.65 4.06 1k4sA1 TYR 231 H 0.22 0.05 0.11 -0.55 8.29 8.12 1k4sA1 TYR 231 HA 0.06 0.09 0.44 -0.75 4.56 4.40 1k4sA1 TYR 231 HB2 0.06 0.03 0.07 -0.04 3.06 3.18 1k4sA1 TYR 231 HB3 0.05 -0.05 0.11 -0.04 2.98 3.04 1k4sA1 TYR 231 HD2 0.05 -0.00 -0.07 -0.04 7.15 7.09 1k4sA1 TYR 231 HE2 0.08 0.01 0.00 -0.04 6.85 6.90 1k4sA1 GLU 232 H 0.07 0.23 0.13 -0.55 8.60 8.48 1k4sA1 GLU 232 HA -0.19 0.13 0.73 -0.75 4.29 4.20 1k4sA1 GLU 232 HB2 -0.00 -0.03 0.16 -0.04 2.09 2.18 1k4sA1 GLU 232 HB3 -0.04 0.00 0.07 -0.04 1.99 1.98 1k4sA1 GLU 232 HG2 0.03 0.15 -0.12 -0.04 2.34 2.36 1k4sA1 GLU 232 HG3 0.04 -0.03 0.01 -0.04 2.34 2.32 1k4sA1 PRO 233 HA -0.60 0.01 0.45 -0.51 4.44 3.79 1k4sA1 PRO 233 HB2 -0.08 0.10 -0.05 -0.04 2.28 2.21 1k4sA1 PRO 233 HB3 -0.27 -0.04 0.06 -0.04 2.02 1.73 1k4sA1 PRO 233 HG2 -0.12 0.03 -0.05 -0.04 2.03 1.85 1k4sA1 PRO 233 HG3 -0.12 0.01 0.02 -0.04 2.03 1.90 1k4sA1 PRO 233 HD2 -0.21 0.09 0.22 -0.04 3.68 3.74 1k4sA1 PRO 233 HD3 -0.42 0.20 0.06 -0.04 3.65 3.46 1k4sA1 LEU 234 H 0.12 0.00 0.09 -0.55 8.37 8.03 1k4sA1 LEU 234 HA 0.17 0.12 0.44 -0.75 4.35 4.32 1k4sA1 LEU 234 HB2 0.15 0.20 -0.09 -0.04 1.64 1.86 1k4sA1 LEU 234 HB3 0.22 -0.01 0.02 -0.04 1.64 1.83 1k4sA1 LEU 234 HG 0.24 -0.00 -0.08 -0.04 1.64 1.75 1k4sA1 LEU 234 HD13 0.34 -0.02 -0.03 -0.04 0.93 1.18 1k4sA1 LEU 234 HD23 0.20 -0.00 0.04 -0.04 0.89 1.08 1k4sA1 PRO 235 HA 0.01 0.06 0.54 -0.51 4.44 4.54 1k4sA1 PRO 235 HB2 -0.03 -0.10 0.04 -0.04 2.28 2.14 1k4sA1 PRO 235 HB3 0.00 0.08 0.12 -0.04 2.02 2.19 1k4sA1 PRO 235 HG2 -0.09 -0.13 0.14 -0.04 2.03 1.92 1k4sA1 PRO 235 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 1k4sA1 PRO 235 HD2 0.28 0.05 0.26 -0.04 3.68 4.23 1k4sA1 PRO 235 HD3 0.11 0.29 0.20 -0.04 3.65 4.21 1k4sA1 GLU 236 H 0.00 0.10 0.13 -0.55 8.60 8.28 1k4sA1 GLU 236 HA 0.01 0.11 0.18 -0.75 4.29 3.84 1k4sA1 GLU 236 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.02 1k4sA1 GLU 236 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.95 1k4sA1 GLU 236 HG2 -0.00 -0.02 0.09 -0.04 2.34 2.36 1k4sA1 GLU 236 HG3 -0.00 0.00 0.03 -0.04 2.34 2.33 1k4sA1 ASN 237 H -0.03 -0.04 -0.42 -0.55 8.53 7.49 1k4sA1 ASN 237 HA -0.03 0.03 0.42 -0.75 4.76 4.43 1k4sA1 ASN 237 HB2 -0.08 0.01 0.00 -0.04 2.88 2.77 1k4sA1 ASN 237 HB3 -0.05 -0.02 0.06 -0.04 2.79 2.73 1k4sA1 ASN 237 HD21 -0.17 0.02 0.01 -0.04 7.03 6.85 1k4sA1 ASN 237 HD22 -0.11 0.01 -0.00 -0.04 7.74 7.59 1k4sA1 VAL 238 H -0.08 0.07 -0.07 -0.55 8.24 7.61 1k4sA1 VAL 238 HA 0.01 -0.02 0.42 -0.75 4.13 3.78 1k4sA1 VAL 238 HB 0.13 -0.01 0.00 -0.04 2.12 2.20 1k4sA1 VAL 238 HG13 -0.48 -0.03 0.01 -0.04 0.97 0.43 1k4sA1 VAL 238 HG23 0.10 -0.02 0.08 -0.04 0.95 1.06 1k4sA1 LYS 239 H 0.09 0.10 0.17 -0.55 8.42 8.23 1k4sA1 LYS 239 HA 0.12 0.14 0.62 -0.75 4.32 4.44 1k4sA1 LYS 239 HB2 0.03 0.08 -0.00 -0.04 1.87 1.94 1k4sA1 LYS 239 HB3 0.06 -0.15 0.02 -0.04 1.79 1.67 1k4sA1 LYS 239 HG2 0.03 0.16 -1.01 -0.04 1.46 0.59 1k4sA1 LYS 239 HG3 0.02 0.10 -0.09 -0.04 1.46 1.45 1k4sA1 LYS 239 HD2 -0.01 0.07 0.02 -0.04 1.69 1.74 1k4sA1 LYS 239 HD3 -0.03 -0.11 -0.04 -0.04 1.68 1.46 1k4sA1 LYS 239 HE2 -0.00 -0.10 -0.02 -0.04 2.99 2.83 1k4sA1 LYS 239 HE3 0.02 -0.14 -0.08 -0.04 2.99 2.75 1k4sA1 PHE 240 H 0.20 0.11 -0.04 -0.55 8.34 8.06 1k4sA1 PHE 240 HA 0.07 0.13 0.73 -0.75 4.62 4.79 1k4sA1 PHE 240 HB2 0.04 -0.02 -0.01 -0.04 3.15 3.12 1k4sA1 PHE 240 HB3 0.02 0.27 0.06 -0.04 3.06 3.37 1k4sA1 PHE 240 HD2 -0.06 0.20 -0.00 -0.04 7.28 7.38 1k4sA1 PHE 240 HE2 -0.71 0.06 -0.14 -0.04 7.38 6.54 1k4sA1 PHE 240 HZ -0.18 -0.01 -0.00 -0.04 7.32 7.09 1k4sA1 TYR 241 H -1.87 0.11 -0.05 -0.55 8.29 5.93 1k4sA1 TYR 241 HA -0.13 0.15 0.34 -0.75 4.56 4.16 1k4sA1 TYR 241 HB2 -0.48 0.08 -0.13 -0.04 3.06 2.49 1k4sA1 TYR 241 HB3 -0.30 -0.38 0.11 -0.04 2.98 2.38 1k4sA1 TYR 241 HD2 -0.10 -0.12 -0.13 -0.04 7.15 6.76 1k4sA1 TYR 241 HE2 -0.04 -0.02 0.05 -0.04 6.85 6.81 1k4sA1 TYR 242 H -0.12 0.01 0.02 -0.55 8.29 7.65 1k4sA1 TYR 242 HA -0.02 0.14 0.52 -0.75 4.56 4.44 1k4sA1 TYR 242 HB2 0.54 -0.16 -0.07 -0.04 3.06 3.33 1k4sA1 TYR 242 HB3 0.19 0.32 0.45 -0.04 2.98 3.90 1k4sA1 TYR 242 HD2 0.12 0.08 -0.29 -0.04 7.15 7.03 1k4sA1 TYR 242 HE2 0.10 0.14 -0.18 -0.04 6.85 6.88 1k4sA1 ASP 243 H 0.04 0.51 0.22 -0.55 8.40 8.61 1k4sA1 ASP 243 HA -0.05 0.05 0.34 -0.75 4.63 4.21 1k4sA1 ASP 243 HB2 -0.40 0.15 -0.19 -0.04 2.71 2.23 1k4sA1 ASP 243 HB3 -0.14 -0.01 0.28 -0.04 2.70 2.78 1k4sA1 GLY 244 H 0.15 -0.02 -0.35 -0.55 8.43 7.66 1k4sA1 GLY 244 HA2 0.57 -0.04 0.25 -0.51 4.01 4.28 1k4sA1 GLY 244 HA3 0.13 0.13 0.39 -0.51 4.01 4.15 1k4sA1 LYS 245 H -0.01 0.37 -1.32 -0.55 8.42 6.90 1k4sA1 LYS 245 HA -0.07 -0.03 0.23 -0.75 4.32 3.70 1k4sA1 LYS 245 HB2 -0.04 0.30 0.14 -0.04 1.87 2.24 1k4sA1 LYS 245 HB3 -0.00 -0.06 0.06 -0.04 1.79 1.75 1k4sA1 LYS 245 HG2 -0.03 -0.06 -0.00 -0.04 1.46 1.33 1k4sA1 LYS 245 HG3 -0.05 0.09 0.07 -0.04 1.46 1.52 1k4sA1 LYS 245 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 1k4sA1 LYS 245 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 1k4sA1 LYS 245 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1k4sA1 LYS 245 HE3 -0.03 -0.00 0.02 -0.04 2.99 2.93 1k4sA1 VAL 246 H -0.35 0.41 0.43 -0.55 8.24 8.18 1k4sA1 VAL 246 HA -0.30 -0.08 0.17 -0.75 4.13 3.16 1k4sA1 VAL 246 HB -0.28 -0.06 0.20 -0.04 2.12 1.94 1k4sA1 VAL 246 HG13 -0.12 -0.01 -0.14 -0.04 0.97 0.65 1k4sA1 VAL 246 HG23 -1.15 0.10 0.16 -0.04 0.95 0.02 1k4sA1 MET 247 H 0.16 0.14 0.15 -0.55 8.47 8.38 1k4sA1 MET 247 HA 0.04 0.06 0.92 -0.75 4.52 4.78 1k4sA1 MET 247 HB2 0.07 -0.02 0.02 -0.04 2.15 2.18 1k4sA1 MET 247 HB3 0.05 0.02 -0.10 -0.04 2.03 1.97 1k4sA1 MET 247 HG2 0.17 -0.09 0.05 -0.04 2.63 2.71 1k4sA1 MET 247 HG3 0.22 0.62 0.27 -0.04 2.56 3.63 1k4sA1 MET 247 HE3 0.01 0.00 -0.05 -0.04 2.10 2.03 1k4sA1 LYS 248 H 0.04 0.12 0.11 -0.55 8.42 8.13 1k4sA1 LYS 248 HA 0.06 0.02 0.41 -0.75 4.32 4.06 1k4sA1 LEU 249 H 0.02 0.16 0.14 -0.55 8.37 8.14 1k4sA1 LEU 249 HA -0.05 0.16 0.69 -0.75 4.35 4.39 1k4sA1 LEU 249 HB2 -0.13 -0.20 0.19 -0.04 1.64 1.45 1k4sA1 LEU 249 HB3 -0.17 0.16 -0.14 -0.04 1.64 1.45 1k4sA1 LEU 249 HG 0.01 0.05 -0.13 -0.04 1.64 1.53 1k4sA1 LEU 249 HD13 -0.11 -0.01 -0.19 -0.04 0.93 0.59 1k4sA1 LEU 249 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.76 1k4sA1 SER 250 H -0.07 0.10 0.19 -0.55 8.46 8.14 1k4sA1 SER 250 HA 0.00 0.21 0.70 -0.75 4.49 4.65 1k4sA1 SER 250 HB2 -0.01 0.08 0.19 -0.04 3.95 4.17 1k4sA1 SER 250 HB3 -0.05 -0.03 0.22 -0.04 3.93 4.04 1k4sA1 PRO 251 HA 0.25 0.07 0.39 -0.51 4.44 4.63 1k4sA1 PRO 251 HB2 0.12 0.03 0.08 -0.04 2.28 2.47 1k4sA1 PRO 251 HB3 0.14 0.10 0.09 -0.04 2.02 2.32 1k4sA1 PRO 251 HG2 0.04 0.09 0.12 -0.04 2.03 2.23 1k4sA1 PRO 251 HG3 0.05 0.10 0.12 -0.04 2.03 2.26 1k4sA1 PRO 251 HD2 0.04 0.07 0.25 -0.04 3.68 4.00 1k4sA1 PRO 251 HD3 0.03 0.19 0.33 -0.04 3.65 4.16 1k4sA1 LYS 252 H 0.06 0.10 -0.14 -0.55 8.42 7.88 1k4sA1 LYS 252 HA 0.05 0.07 0.39 -0.75 4.32 4.08 1k4sA1 LYS 252 HB2 0.02 0.04 0.18 -0.04 1.87 2.07 1k4sA1 LYS 252 HB3 0.04 0.08 0.08 -0.04 1.79 1.95 1k4sA1 LYS 252 HG2 0.04 -0.11 0.09 -0.04 1.46 1.44 1k4sA1 LYS 252 HG3 0.02 0.06 0.03 -0.04 1.46 1.54 1k4sA1 LYS 252 HD2 0.05 0.06 0.03 -0.04 1.69 1.78 1k4sA1 LYS 252 HD3 0.08 -0.05 -0.01 -0.04 1.68 1.65 1k4sA1 LYS 252 HE2 0.04 -0.04 0.03 -0.04 2.99 2.98 1k4sA1 LYS 252 HE3 0.03 0.03 0.02 -0.04 2.99 3.03 1k4sA1 ALA 253 H 0.01 0.01 0.00 -0.55 8.40 7.88 1k4sA1 ALA 253 HA 0.21 0.09 0.30 -0.75 4.34 4.19 1k4sA1 ALA 253 HB3 -0.17 0.01 0.08 -0.04 1.41 1.28 1k4sA1 GLU 254 H 0.08 0.65 -0.34 -0.55 8.60 8.44 1k4sA1 GLU 254 HA 0.13 -0.05 0.27 -0.75 4.29 3.88 1k4sA1 GLU 254 HB2 0.25 0.09 0.20 -0.04 2.09 2.59 1k4sA1 GLU 254 HB3 0.37 -0.02 0.01 -0.04 1.99 2.31 1k4sA1 GLU 254 HG2 0.18 -0.02 -0.04 -0.04 2.34 2.41 1k4sA1 GLU 254 HG3 0.09 -0.07 -0.12 -0.04 2.34 2.19 1k4sA1 GLU 255 H -0.32 0.65 0.04 -0.55 8.60 8.42 1k4sA1 GLU 255 HA -0.90 -0.03 0.27 -0.75 4.29 2.87 1k4sA1 GLU 255 HB2 -0.86 -0.03 0.04 -0.04 2.09 1.21 1k4sA1 GLU 255 HB3 -1.78 -0.00 0.12 -0.04 1.99 0.28 1k4sA1 GLU 255 HG2 -0.20 0.34 0.26 -0.04 2.34 2.70 1k4sA1 GLU 255 HG3 -0.30 -0.02 -0.09 -0.04 2.34 1.89 1k4sA1 VAL 256 H -0.18 0.58 -0.26 -0.55 8.24 7.83 1k4sA1 VAL 256 HA -0.57 -0.04 0.20 -0.75 4.13 2.96 1k4sA1 VAL 256 HB 0.49 0.11 0.14 -0.04 2.12 2.82 1k4sA1 VAL 256 HG13 0.18 -0.03 -0.12 -0.04 0.97 0.97 1k4sA1 VAL 256 HG23 0.17 0.11 -0.05 -0.04 0.95 1.14 1k4sA1 ALA 257 H 0.24 0.99 0.02 -0.55 8.40 9.11 1k4sA1 ALA 257 HA -0.20 -0.08 0.34 -0.75 4.34 3.65 1k4sA1 ALA 257 HB3 0.60 0.00 0.09 -0.04 1.41 2.06 1k4sA1 THR 258 H -0.10 0.70 -0.12 -0.55 8.28 8.21 1k4sA1 THR 258 HA 0.16 -0.11 0.20 -0.75 4.39 3.89 1k4sA1 THR 258 HB -0.06 -0.07 0.01 -0.04 4.32 4.16 1k4sA1 THR 258 HG23 0.03 0.06 -0.09 -0.04 1.22 1.18 1k4sA1 PHE 259 H -0.48 0.54 -0.44 -0.55 8.34 7.41 1k4sA1 PHE 259 HA -0.12 -0.01 0.29 -0.75 4.62 4.03 1k4sA1 PHE 259 HB2 -0.03 0.15 0.16 -0.04 3.15 3.38 1k4sA1 PHE 259 HB3 -0.07 -0.12 -0.04 -0.04 3.06 2.79 1k4sA1 PHE 259 HD2 -0.06 -0.02 -0.04 -0.04 7.28 7.12 1k4sA1 PHE 259 HE2 -0.06 -0.02 -0.15 -0.04 7.38 7.11 1k4sA1 PHE 259 HZ -0.07 -0.06 -0.24 -0.04 7.32 6.92 1k4sA1 PHE 260 H 0.07 0.35 -0.02 -0.55 8.34 8.19 1k4sA1 PHE 260 HA -0.35 0.00 0.27 -0.75 4.62 3.79 1k4sA1 PHE 260 HB2 -0.99 0.04 0.12 -0.04 3.15 2.28 1k4sA1 PHE 260 HB3 -1.16 0.01 0.12 -0.04 3.06 2.00 1k4sA1 PHE 260 HD2 -2.51 -0.02 -0.20 -0.04 7.28 4.51 1k4sA1 PHE 260 HE2 -0.54 -0.01 -0.04 -0.04 7.38 6.76 1k4sA1 PHE 260 HZ -0.31 0.09 -0.01 -0.04 7.32 7.05 1k4sA1 ALA 261 H 0.01 0.65 -0.20 -0.55 8.40 8.32 1k4sA1 ALA 261 HA 0.14 -0.16 0.25 -0.75 4.34 3.81 1k4sA1 ALA 261 HB3 0.34 0.02 -0.02 -0.04 1.41 1.71 1k4sA1 LYS 262 H -0.01 0.68 -0.41 -0.55 8.42 8.13 1k4sA1 LYS 262 HA 0.02 0.03 0.68 -0.75 4.32 4.31 1k4sA1 LYS 262 HB2 -0.08 0.10 0.15 -0.04 1.87 2.00 1k4sA1 LYS 262 HB3 -0.09 -0.09 0.20 -0.04 1.79 1.77 1k4sA1 LYS 262 HG2 -0.32 -0.09 -0.06 -0.04 1.46 0.95 1k4sA1 LYS 262 HG3 -0.29 0.39 -0.01 -0.04 1.46 1.51 1k4sA1 LYS 262 HD2 -0.27 0.00 -0.01 -0.04 1.69 1.36 1k4sA1 LYS 262 HD3 -0.57 -0.05 -0.00 -0.04 1.68 1.01 1k4sA1 LYS 262 HE2 -2.46 -0.05 -0.06 -0.04 2.99 0.38 1k4sA1 LYS 262 HE3 -0.51 -0.00 -0.17 -0.04 2.99 2.27 1k4sA1 MET 263 H -0.04 0.48 -0.25 -0.55 8.47 8.11 1k4sA1 MET 263 HA -0.02 0.02 0.67 -0.75 4.52 4.43 1k4sA1 MET 263 HB2 -0.27 0.14 -0.02 -0.04 2.15 1.96 1k4sA1 MET 263 HB3 -0.25 -0.17 0.17 -0.04 2.03 1.74 1k4sA1 MET 263 HG2 -0.06 -0.11 0.09 -0.04 2.63 2.51 1k4sA1 MET 263 HG3 -0.07 0.35 -0.43 -0.04 2.56 2.36 1k4sA1 MET 263 HE3 -0.30 -0.02 -0.06 -0.04 2.10 1.67 1k4sA1 LEU 264 H 0.01 0.25 0.08 -0.55 8.37 8.16 1k4sA1 LEU 264 HA 0.03 0.07 0.31 -0.75 4.35 4.01 1k4sA1 LEU 264 HB2 0.05 -0.00 -0.08 -0.04 1.64 1.57 1k4sA1 LEU 264 HB3 0.08 -0.03 0.00 -0.04 1.64 1.66 1k4sA1 LEU 264 HG 0.08 0.26 0.16 -0.04 1.64 2.10 1k4sA1 LEU 264 HD13 0.13 -0.03 -0.10 -0.04 0.93 0.89 1k4sA1 LEU 264 HD23 0.11 -0.01 -0.16 -0.04 0.89 0.79 1k4sA1 ASP 265 H 0.01 0.06 -0.22 -0.55 8.40 7.70 1k4sA1 ASP 265 HA -0.01 0.08 0.45 -0.75 4.63 4.40 1k4sA1 ASP 265 HB2 -0.02 0.02 -0.01 -0.04 2.71 2.65 1k4sA1 ASP 265 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 1k4sA1 HIS 266 H 0.03 0.04 -0.43 -0.55 8.41 7.50 1k4sA1 HIS 266 HA -0.12 0.02 0.40 -0.75 4.63 4.18 1k4sA1 HIS 266 HB2 -0.10 0.03 0.13 -0.04 3.26 3.28 1k4sA1 HIS 266 HB3 -0.16 0.15 0.19 -0.04 3.20 3.33 1k4sA1 HIS 266 HD2 -0.06 0.07 0.04 -0.04 6.97 6.98 1k4sA1 HIS 266 HE1 -0.76 0.07 -0.02 -0.04 7.75 6.98 1k4sA1 GLU 267 H -0.26 0.16 0.18 -0.55 8.60 8.13 1k4sA1 GLU 267 HA -0.06 0.11 0.26 -0.75 4.29 3.85 1k4sA1 GLU 267 HB2 -0.15 0.06 0.14 -0.04 2.09 2.09 1k4sA1 GLU 267 HB3 -0.16 -0.02 0.07 -0.04 1.99 1.84 1k4sA1 GLU 267 HG2 -0.08 -0.03 -0.10 -0.04 2.34 2.09 1k4sA1 GLU 267 HG3 -0.08 0.03 0.03 -0.04 2.34 2.28 1k4sA1 TYR 268 H 0.36 0.06 -0.49 -0.55 8.29 7.67 1k4sA1 TYR 268 HA -0.40 0.05 0.40 -0.75 4.56 3.86 1k4sA1 TYR 268 HB2 -1.05 -0.00 0.06 -0.04 3.06 2.02 1k4sA1 TYR 268 HB3 -1.92 0.07 -0.07 -0.04 2.98 1.02 1k4sA1 TYR 268 HD2 -0.58 0.01 0.02 -0.04 7.15 6.56 1k4sA1 TYR 268 HE2 -0.11 0.09 -0.00 -0.04 6.85 6.79 1k4sA1 THR 269 H -0.43 0.40 -0.09 -0.55 8.28 7.61 1k4sA1 THR 269 HA -0.65 0.00 0.21 -0.75 4.39 3.20 1k4sA1 THR 269 HB -0.17 -0.11 0.00 -0.04 4.32 4.00 1k4sA1 THR 269 HG23 -0.89 -0.07 -0.23 -0.04 1.22 -0.00 1k4sA1 THR 270 H -0.14 0.17 -0.79 -0.55 8.28 6.97 1k4sA1 THR 270 HA -0.03 0.07 0.57 -0.75 4.39 4.25 1k4sA1 THR 270 HB -0.03 -0.08 0.10 -0.04 4.32 4.28 1k4sA1 THR 270 HG23 -0.05 0.01 -0.13 -0.04 1.22 1.01 1k4sA1 LYS 271 H -0.11 0.69 -0.29 -0.55 8.42 8.16 1k4sA1 LYS 271 HA 0.03 -0.00 0.68 -0.75 4.32 4.28 1k4sA1 LYS 271 HB2 0.09 0.20 0.28 -0.04 1.87 2.40 1k4sA1 LYS 271 HB3 0.12 -0.17 0.03 -0.04 1.79 1.73 1k4sA1 LYS 271 HG2 0.01 -0.06 -0.03 -0.04 1.46 1.34 1k4sA1 LYS 271 HG3 -0.04 0.51 0.06 -0.04 1.46 1.95 1k4sA1 LYS 271 HD2 0.22 -0.07 0.01 -0.04 1.69 1.81 1k4sA1 LYS 271 HD3 0.14 -0.01 -0.03 -0.04 1.68 1.74 1k4sA1 LYS 271 HE2 -0.06 -0.00 -0.08 -0.04 2.99 2.81 1k4sA1 LYS 271 HE3 -0.16 -0.05 -0.28 -0.04 2.99 2.46 1k4sA1 GLU 272 H 0.06 0.19 0.19 -0.55 8.60 8.49 1k4sA1 GLU 272 HA 0.09 0.09 0.29 -0.75 4.29 4.01 1k4sA1 GLU 272 HB2 0.06 -0.08 0.18 -0.04 2.09 2.21 1k4sA1 GLU 272 HB3 0.07 0.02 0.05 -0.04 1.99 2.08 1k4sA1 GLU 272 HG2 0.04 0.03 0.18 -0.04 2.34 2.55 1k4sA1 GLU 272 HG3 0.04 0.01 0.08 -0.04 2.34 2.43 1k4sA1 ILE 273 H 0.09 0.12 -0.01 -0.55 8.25 7.90 1k4sA1 ILE 273 HA 0.08 0.01 0.32 -0.75 4.18 3.84 1k4sA1 ILE 273 HB 0.09 0.10 -0.09 -0.04 1.89 1.95 1k4sA1 ILE 273 HG12 0.07 0.07 0.00 -0.04 1.49 1.59 1k4sA1 ILE 273 HG13 0.07 -0.04 0.08 -0.04 1.21 1.27 1k4sA1 ILE 273 HG23 0.06 0.02 0.02 -0.04 0.93 0.99 1k4sA1 ILE 273 HD13 0.08 -0.03 0.01 -0.04 0.88 0.90 1k4sA1 PHE 274 H 0.22 0.03 -0.48 -0.55 8.34 7.55 1k4sA1 PHE 274 HA -0.05 0.41 0.32 -0.75 4.62 4.55 1k4sA1 PHE 274 HB2 -0.01 -0.13 0.01 -0.04 3.15 2.98 1k4sA1 PHE 274 HB3 -0.03 0.43 0.10 -0.04 3.06 3.52 1k4sA1 PHE 274 HD2 -0.28 0.01 -0.41 -0.04 7.28 6.57 1k4sA1 PHE 274 HE2 -0.82 -0.01 -0.11 -0.04 7.38 6.39 1k4sA1 PHE 274 HZ -0.46 0.01 -0.14 -0.04 7.32 6.70 1k4sA1 ARG 275 H 0.25 0.52 -0.12 -0.55 8.46 8.55 1k4sA1 ARG 275 HA 0.34 -0.03 0.41 -0.75 4.34 4.31 1k4sA1 ARG 275 HB2 0.15 0.20 0.18 -0.04 1.90 2.40 1k4sA1 ARG 275 HB3 0.18 -0.14 -0.04 -0.04 1.80 1.75 1k4sA1 ARG 275 HG2 0.17 -0.12 -0.00 -0.04 1.67 1.68 1k4sA1 ARG 275 HG3 0.18 -0.05 0.00 -0.04 1.67 1.76 1k4sA1 ARG 275 HD2 0.05 0.41 -0.14 -0.04 3.22 3.50 1k4sA1 ARG 275 HD3 0.10 0.41 -0.49 -0.04 3.22 3.20 1k4sA1 LYS 276 H 0.15 0.42 -0.08 -0.55 8.42 8.35 1k4sA1 LYS 276 HA 0.24 -0.07 0.33 -0.75 4.32 4.07 1k4sA1 ASN 277 H 0.03 0.47 -0.32 -0.55 8.53 8.17 1k4sA1 ASN 277 HA -0.00 -0.09 0.14 -0.75 4.76 4.05 1k4sA1 ASN 277 HB2 -0.27 0.38 0.10 -0.04 2.88 3.05 1k4sA1 ASN 277 HB3 -0.19 -0.19 -0.80 -0.04 2.79 1.56 1k4sA1 ASN 277 HD21 0.00 0.02 -0.00 -0.04 7.03 7.00 1k4sA1 ASN 277 HD22 0.01 -0.26 -0.01 -0.04 7.74 7.43 1k4sA1 PHE 278 H 0.14 0.34 -0.29 -0.55 8.34 7.98 1k4sA1 PHE 278 HA -0.02 0.10 0.44 -0.75 4.62 4.39 1k4sA1 PHE 278 HB2 -0.00 0.02 0.11 -0.04 3.15 3.24 1k4sA1 PHE 278 HB3 0.19 0.12 0.28 -0.04 3.06 3.61 1k4sA1 PHE 278 HD2 0.10 -0.00 0.01 -0.04 7.28 7.35 1k4sA1 PHE 278 HE2 -0.34 -0.02 -0.07 -0.04 7.38 6.91 1k4sA1 PHE 278 HZ -2.17 -0.05 -0.05 -0.04 7.32 5.00 1k4sA1 PHE 279 H 0.62 0.36 0.09 -0.55 8.34 8.86 1k4sA1 PHE 279 HA 0.09 -0.08 0.34 -0.75 4.62 4.22 1k4sA1 PHE 279 HB2 0.26 0.10 0.12 -0.04 3.15 3.59 1k4sA1 PHE 279 HB3 0.12 -0.03 0.18 -0.04 3.06 3.28 1k4sA1 PHE 279 HD2 0.22 -0.00 0.03 -0.04 7.28 7.49 1k4sA1 PHE 279 HE2 0.14 0.08 -0.04 -0.04 7.38 7.52 1k4sA1 PHE 279 HZ 0.12 0.11 -0.32 -0.04 7.32 7.18 1k4sA1 LYS 280 H 0.19 0.44 -0.08 -0.55 8.42 8.41 1k4sA1 LYS 280 HA -0.10 -0.05 0.32 -0.75 4.32 3.73 1k4sA1 LYS 280 HB2 0.02 -0.04 0.08 -0.04 1.87 1.88 1k4sA1 LYS 280 HB3 0.03 0.15 0.05 -0.04 1.79 1.98 1k4sA1 LYS 280 HG2 -0.02 0.02 -0.31 -0.04 1.46 1.11 1k4sA1 LYS 280 HG3 -0.04 -0.07 -0.01 -0.04 1.46 1.30 1k4sA1 LYS 280 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 1k4sA1 LYS 280 HD3 0.01 0.04 -0.06 -0.04 1.68 1.63 1k4sA1 LYS 280 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1k4sA1 LYS 280 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1k4sA1 ASP 281 H 0.01 0.57 0.01 -0.55 8.40 8.43 1k4sA1 ASP 281 HA -0.00 -0.03 0.51 -0.75 4.63 4.35 1k4sA1 ASP 281 HB2 -0.02 0.32 0.32 -0.04 2.71 3.29 1k4sA1 ASP 281 HB3 0.01 -0.12 0.10 -0.04 2.70 2.65 1k4sA1 TRP 282 H 0.00 0.71 -0.14 -0.55 7.97 7.99 1k4sA1 TRP 282 HA -0.15 -0.05 0.27 -0.75 4.62 3.93 1k4sA1 TRP 282 HB2 -0.86 0.05 -0.07 -0.04 3.23 2.30 1k4sA1 TRP 282 HB3 -0.29 0.11 0.06 -0.04 3.23 3.07 1k4sA1 TRP 282 HD1 -0.07 -0.01 -0.01 -0.04 7.22 7.09 1k4sA1 TRP 282 HE1 0.01 0.20 0.07 -0.04 10.20 10.44 1k4sA1 TRP 282 HE3 0.11 0.05 -0.06 -0.04 7.59 7.64 1k4sA1 TRP 282 HZ2 0.01 -0.02 -0.06 -0.04 7.44 7.33 1k4sA1 TRP 282 HZ3 0.38 -0.06 -0.04 -0.04 7.13 7.37 1k4sA1 TRP 282 HH2 -0.05 -0.07 -0.05 -0.04 7.19 6.97 1k4sA1 ARG 283 H -0.01 0.56 -0.07 -0.55 8.46 8.39 1k4sA1 ARG 283 HA -0.26 -0.05 0.26 -0.75 4.34 3.54 1k4sA1 ARG 283 HB2 -0.11 0.04 0.13 -0.04 1.90 1.92 1k4sA1 ARG 283 HB3 -0.17 -0.05 0.02 -0.04 1.80 1.56 1k4sA1 ARG 283 HG2 -0.14 0.37 0.05 -0.04 1.67 1.91 1k4sA1 ARG 283 HG3 -0.22 -0.07 0.01 -0.04 1.67 1.35 1k4sA1 ARG 283 HD2 -0.29 0.02 -0.04 -0.04 3.22 2.86 1k4sA1 ARG 283 HD3 -0.29 -0.04 -0.06 -0.04 3.22 2.79 1k4sA1 LYS 284 H -0.05 0.37 -0.21 -0.55 8.42 7.96 1k4sA1 LYS 284 HA -0.05 -0.05 0.31 -0.75 4.32 3.77 1k4sA1 LYS 284 HB2 -0.01 0.35 0.17 -0.04 1.87 2.35 1k4sA1 LYS 284 HB3 -0.01 -0.09 0.05 -0.04 1.79 1.70 1k4sA1 LYS 284 HG2 -0.03 -0.08 0.07 -0.04 1.46 1.38 1k4sA1 LYS 284 HG3 -0.03 0.13 0.11 -0.04 1.46 1.62 1k4sA1 LYS 284 HD2 -0.01 0.03 0.06 -0.04 1.69 1.72 1k4sA1 LYS 284 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.63 1k4sA1 LYS 284 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 1k4sA1 LYS 284 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.90 1k4sA1 GLU 285 H -0.00 0.54 -0.44 -0.55 8.60 8.15 1k4sA1 GLU 285 HA 0.00 0.03 0.52 -0.75 4.29 4.09 1k4sA1 GLU 285 HB2 0.17 0.00 0.10 -0.04 2.09 2.33 1k4sA1 GLU 285 HB3 0.10 -0.17 0.08 -0.04 1.99 1.95 1k4sA1 GLU 285 HG2 0.13 0.34 0.08 -0.04 2.34 2.85 1k4sA1 GLU 285 HG3 0.15 -0.13 -0.05 -0.04 2.34 2.28 1k4sA1 MET 286 H -0.10 0.63 -0.34 -0.55 8.47 8.10 1k4sA1 MET 286 HA -0.10 -0.07 0.77 -0.75 4.52 4.37 1k4sA1 MET 286 HB2 -0.23 -0.26 0.14 -0.04 2.15 1.76 1k4sA1 MET 286 HB3 -0.32 0.04 -0.25 -0.04 2.03 1.46 1k4sA1 MET 286 HG2 -0.33 0.41 -0.03 -0.04 2.63 2.64 1k4sA1 MET 286 HG3 -0.23 -0.01 -0.36 -0.04 2.56 1.92 1k4sA1 MET 286 HE3 -1.41 0.03 -0.25 -0.04 2.10 0.43 1k4sA1 THR 287 H -0.11 0.01 0.18 -0.55 8.28 7.82 1k4sA1 THR 287 HA -0.06 0.17 0.40 -0.75 4.39 4.13 1k4sA1 THR 287 HB -0.05 -0.00 0.09 -0.04 4.32 4.32 1k4sA1 THR 287 HG23 -0.04 0.02 0.10 -0.04 1.22 1.26 1k4sA1 ASN 288 H -0.05 0.18 0.16 -0.55 8.53 8.27 1k4sA1 ASN 288 HA -0.06 0.15 0.33 -0.75 4.76 4.42 1k4sA1 ASN 288 HB2 -0.04 -0.01 0.11 -0.04 2.88 2.91 1k4sA1 ASN 288 HB3 -0.04 0.09 0.10 -0.04 2.79 2.91 1k4sA1 ASN 288 HD21 -0.03 0.03 0.07 -0.04 7.03 7.06 1k4sA1 ASN 288 HD22 -0.03 0.06 0.07 -0.04 7.74 7.80 1k4sA1 GLU 289 H -0.04 0.06 -0.13 -0.55 8.60 7.94 1k4sA1 GLU 289 HA -0.03 0.07 0.25 -0.75 4.29 3.82 1k4sA1 GLU 290 H -0.08 0.00 -0.15 -0.55 8.60 7.82 1k4sA1 GLU 290 HA -0.09 0.03 0.32 -0.75 4.29 3.79 1k4sA1 GLU 290 HB2 -0.21 0.13 0.10 -0.04 2.09 2.07 1k4sA1 GLU 290 HB3 -0.25 0.02 0.06 -0.04 1.99 1.78 1k4sA1 GLU 290 HG2 -0.10 0.10 0.08 -0.04 2.34 2.38 1k4sA1 GLU 290 HG3 -0.09 -0.10 0.10 -0.04 2.34 2.21 1k4sA1 LYS 291 H -0.14 0.78 -0.11 -0.55 8.42 8.39 1k4sA1 LYS 291 HA -0.20 -0.05 0.16 -0.75 4.32 3.47 1k4sA1 LYS 291 HB2 -0.09 0.08 0.08 -0.04 1.87 1.89 1k4sA1 LYS 291 HB3 -0.12 -0.07 -0.04 -0.04 1.79 1.52 1k4sA1 LYS 291 HG2 -0.19 -0.01 -0.14 -0.04 1.46 1.09 1k4sA1 LYS 291 HG3 -0.13 0.11 -0.77 -0.04 1.46 0.63 1k4sA1 LYS 291 HD2 -0.11 -0.09 -0.17 -0.04 1.69 1.28 1k4sA1 LYS 291 HD3 -0.10 0.37 -0.06 -0.04 1.68 1.84 1k4sA1 LYS 291 HE2 -0.07 -0.24 -0.14 -0.04 2.99 2.49 1k4sA1 LYS 291 HE3 -0.07 -0.01 -0.06 -0.04 2.99 2.81 1k4sA1 ASN 292 H -0.06 0.58 -0.43 -0.55 8.53 8.07 1k4sA1 ASN 292 HA -0.03 -0.01 0.36 -0.75 4.76 4.33 1k4sA1 ASN 292 HB2 -0.01 0.07 0.15 -0.04 2.88 3.04 1k4sA1 ASN 292 HB3 -0.01 -0.10 0.01 -0.04 2.79 2.66 1k4sA1 ASN 292 HD21 -0.03 -0.19 -0.35 -0.04 7.03 6.42 1k4sA1 ASN 292 HD22 -0.02 -0.02 -0.08 -0.04 7.74 7.57 1k4sA1 ILE 293 H -0.01 0.45 0.13 -0.55 8.25 8.27 1k4sA1 ILE 293 HA 0.08 0.03 0.44 -0.75 4.18 3.98 1k4sA1 ILE 293 HB 0.13 -0.04 0.08 -0.04 1.89 2.02 1k4sA1 ILE 293 HG12 0.03 -0.10 0.02 -0.04 1.49 1.39 1k4sA1 ILE 293 HG13 0.02 0.13 0.07 -0.04 1.21 1.40 1k4sA1 ILE 293 HG23 0.02 0.06 0.02 -0.04 0.93 0.99 1k4sA1 ILE 293 HD13 0.31 -0.02 -0.13 -0.04 0.88 1.00 1k4sA1 ILE 294 H -0.04 0.61 -0.18 -0.55 8.25 8.09 1k4sA1 ILE 294 HA 0.05 0.15 0.67 -0.75 4.18 4.29 1k4sA1 ILE 294 HB -0.22 0.02 0.03 -0.04 1.89 1.68 1k4sA1 ILE 294 HG12 -0.15 0.01 -0.15 -0.04 1.49 1.15 1k4sA1 ILE 294 HG13 -0.19 0.25 -0.01 -0.04 1.21 1.22 1k4sA1 ILE 294 HG23 -0.60 -0.04 -0.12 -0.04 0.93 0.13 1k4sA1 ILE 294 HD13 -0.45 -0.03 -0.07 -0.04 0.88 0.29 1k4sA1 THR 295 H 0.17 0.43 -0.48 -0.55 8.28 7.86 1k4sA1 THR 295 HA 0.06 0.08 0.25 -0.75 4.39 4.03 1k4sA1 THR 295 HB 0.08 0.13 0.09 -0.04 4.32 4.57 1k4sA1 THR 295 HG23 0.17 0.03 -0.05 -0.04 1.22 1.33 1k4sA1 ASN 296 H 0.31 0.06 -1.08 -0.55 8.53 7.28 1k4sA1 ASN 296 HA 0.49 0.06 0.58 -0.75 4.76 5.14 1k4sA1 ASN 296 HB2 0.24 0.12 -0.40 -0.04 2.88 2.81 1k4sA1 ASN 296 HB3 0.32 -0.00 -0.15 -0.04 2.79 2.92 1k4sA1 ASN 296 HD21 0.08 0.03 0.04 -0.04 7.03 7.14 1k4sA1 ASN 296 HD22 0.17 0.07 0.16 -0.04 7.74 8.10 1k4sA1 LEU 297 H -0.31 0.23 0.10 -0.55 8.37 7.84 1k4sA1 LEU 297 HA 0.19 0.12 0.60 -0.75 4.35 4.50 1k4sA1 LEU 297 HB2 0.28 -0.01 0.11 -0.04 1.64 1.98 1k4sA1 LEU 297 HB3 -0.20 0.09 0.10 -0.04 1.64 1.59 1k4sA1 LEU 297 HG -0.11 -0.01 -0.39 -0.04 1.64 1.09 1k4sA1 LEU 297 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 1k4sA1 LEU 297 HD23 -0.78 -0.04 0.02 -0.04 0.89 0.06 1k4sA1 SER 298 H -0.04 0.09 -0.10 -0.55 8.46 7.86 1k4sA1 SER 298 HA 0.03 0.12 0.46 -0.75 4.49 4.35 1k4sA1 SER 298 HB2 -0.01 0.01 0.11 -0.04 3.95 4.02 1k4sA1 SER 298 HB3 0.06 0.02 0.10 -0.04 3.93 4.06 1k4sA1 LYS 299 H 0.18 0.22 -1.17 -0.55 8.42 7.09 1k4sA1 LYS 299 HA 0.13 0.05 0.30 -0.75 4.32 4.04 1k4sA1 LYS 299 HB2 0.55 0.18 -0.26 -0.04 1.87 2.30 1k4sA1 LYS 299 HB3 0.17 -0.11 0.07 -0.04 1.79 1.88 1k4sA1 LYS 299 HG2 0.07 -0.06 0.14 -0.04 1.46 1.57 1k4sA1 LYS 299 HG3 0.13 0.37 -0.03 -0.04 1.46 1.89 1k4sA1 LYS 299 HD2 0.19 0.00 -0.10 -0.04 1.69 1.73 1k4sA1 LYS 299 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 1k4sA1 LYS 299 HE2 0.11 -0.00 -0.06 -0.04 2.99 2.99 1k4sA1 LYS 299 HE3 0.07 -0.01 -0.03 -0.04 2.99 2.97 1k4sA1 CYS 300 H 0.21 0.60 0.23 -0.55 8.50 9.00 1k4sA1 CYS 300 HA 0.30 0.04 0.77 -0.75 4.58 4.93 1k4sA1 CYS 300 HB2 0.34 0.14 0.26 -0.04 2.97 3.68 1k4sA1 CYS 300 HB3 0.19 -0.11 0.11 -0.04 2.97 3.12 1k4sA1 ASP 301 H -0.64 0.16 0.07 -0.55 8.40 7.44 1k4sA1 ASP 301 HA -0.05 0.19 0.79 -0.75 4.63 4.80 1k4sA1 ASP 301 HB2 -0.18 0.12 -0.16 -0.04 2.71 2.46 1k4sA1 ASP 301 HB3 -0.30 -0.11 0.14 -0.04 2.70 2.38 1k4sA1 PHE 302 H 0.29 0.28 0.05 -0.55 8.34 8.41 1k4sA1 PHE 302 HA 0.16 0.17 0.62 -0.75 4.62 4.81 1k4sA1 PHE 302 HB2 -0.01 0.07 -0.01 -0.04 3.15 3.16 1k4sA1 PHE 302 HB3 0.09 0.02 0.09 -0.04 3.06 3.22 1k4sA1 PHE 302 HD2 -0.03 0.01 -0.08 -0.04 7.28 7.13 1k4sA1 PHE 302 HE2 -0.17 0.02 -0.01 -0.04 7.38 7.18 1k4sA1 PHE 302 HZ -0.34 0.05 -0.03 -0.04 7.32 6.96 1k4sA1 THR 303 H 0.06 0.06 -0.19 -0.55 8.28 7.67 1k4sA1 THR 303 HA 0.08 0.09 0.32 -0.75 4.39 4.13 1k4sA1 THR 303 HB -0.01 0.08 0.01 -0.04 4.32 4.36 1k4sA1 THR 303 HG23 -0.01 0.00 0.05 -0.04 1.22 1.21 1k4sA1 GLN 304 H 0.00 0.14 -0.26 -0.55 8.47 7.81 1k4sA1 GLN 304 HA 0.06 0.05 0.34 -0.75 4.36 4.05 1k4sA1 GLN 304 HB2 0.08 -0.01 0.06 -0.04 2.15 2.24 1k4sA1 GLN 304 HB3 0.12 0.08 0.09 -0.04 2.02 2.27 1k4sA1 GLN 304 HG2 0.11 -0.03 -0.15 -0.04 2.40 2.29 1k4sA1 GLN 304 HG3 0.09 -0.03 0.04 -0.04 2.39 2.44 1k4sA1 GLN 304 HE21 0.15 0.07 -0.13 -0.04 6.97 7.02 1k4sA1 GLN 304 HE22 0.33 -0.09 -0.10 -0.04 7.69 7.79 1k4sA1 MET 305 H 0.17 0.09 -0.22 -0.55 8.47 7.96 1k4sA1 MET 305 HA 0.23 -0.01 0.30 -0.75 4.52 4.29 1k4sA1 MET 305 HB2 0.36 0.08 0.08 -0.04 2.15 2.63 1k4sA1 MET 305 HB3 0.37 -0.03 0.02 -0.04 2.03 2.35 1k4sA1 MET 305 HG2 0.27 0.16 0.03 -0.04 2.63 3.05 1k4sA1 MET 305 HG3 0.21 -0.10 0.15 -0.04 2.56 2.78 1k4sA1 MET 305 HE3 0.31 0.01 -0.11 -0.04 2.10 2.27 1k4sA1 SER 306 H 0.21 0.54 -0.15 -0.55 8.46 8.51 1k4sA1 SER 306 HA 0.24 0.09 0.38 -0.75 4.49 4.45 1k4sA1 SER 306 HB2 0.15 -0.01 0.12 -0.04 3.95 4.17 1k4sA1 SER 306 HB3 0.12 0.23 0.25 -0.04 3.93 4.49 1k4sA1 GLN 307 H 0.13 0.56 -0.06 -0.55 8.47 8.55 1k4sA1 GLN 307 HA 0.10 -0.04 0.29 -0.75 4.36 3.94 1k4sA1 GLN 307 HB2 0.09 0.21 0.23 -0.04 2.15 2.64 1k4sA1 GLN 307 HB3 0.06 -0.08 0.03 -0.04 2.02 1.99 1k4sA1 GLN 307 HG2 0.07 0.43 0.15 -0.04 2.40 3.01 1k4sA1 GLN 307 HG3 0.04 -0.10 0.00 -0.04 2.39 2.30 1k4sA1 GLN 307 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 1k4sA1 GLN 307 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.67 1k4sA1 TYR 308 H 0.18 0.44 -0.07 -0.55 8.29 8.28 1k4sA1 TYR 308 HA -0.06 -0.03 0.40 -0.75 4.56 4.11 1k4sA1 TYR 308 HB2 -0.10 -0.01 0.12 -0.04 3.06 3.03 1k4sA1 TYR 308 HB3 -0.30 0.15 0.16 -0.04 2.98 2.95 1k4sA1 TYR 308 HD2 -0.17 -0.08 0.05 -0.04 7.15 6.91 1k4sA1 TYR 308 HE2 -0.09 0.00 0.02 -0.04 6.85 6.73 1k4sA1 PHE 309 H -0.02 0.49 -0.04 -0.55 8.34 8.21 1k4sA1 PHE 309 HA -0.11 -0.03 0.38 -0.75 4.62 4.10 1k4sA1 PHE 309 HB2 0.03 0.17 0.19 -0.04 3.15 3.50 1k4sA1 PHE 309 HB3 -0.00 -0.03 0.04 -0.04 3.06 3.03 1k4sA1 PHE 309 HD2 -0.03 0.08 0.01 -0.04 7.28 7.29 1k4sA1 PHE 309 HE2 -0.02 -0.03 -0.02 -0.04 7.38 7.26 1k4sA1 PHE 309 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 1k4sA1 LYS 310 H 0.19 0.62 -0.10 -0.55 8.42 8.56 1k4sA1 LYS 310 HA 0.11 -0.01 0.34 -0.75 4.32 4.00 1k4sA1 LYS 310 HB2 0.09 0.10 0.09 -0.04 1.87 2.11 1k4sA1 LYS 310 HB3 0.07 -0.07 0.07 -0.04 1.79 1.82 1k4sA1 LYS 310 HG2 0.10 -0.05 0.01 -0.04 1.46 1.48 1k4sA1 LYS 310 HG3 0.14 0.52 -0.09 -0.04 1.46 1.99 1k4sA1 LYS 310 HD2 0.08 -0.08 -0.20 -0.04 1.69 1.46 1k4sA1 LYS 310 HD3 0.07 -0.01 -0.06 -0.04 1.68 1.63 1k4sA1 LYS 310 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.96 1k4sA1 LYS 310 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.93 1k4sA1 ALA 311 H 0.13 0.72 -0.16 -0.55 8.40 8.54 1k4sA1 ALA 311 HA 0.07 -0.04 0.38 -0.75 4.34 4.00 1k4sA1 ALA 311 HB3 0.11 0.01 0.14 -0.04 1.41 1.63 1k4sA1 GLN 312 H 0.20 0.93 0.19 -0.55 8.47 9.25 1k4sA1 GLN 312 HA 0.14 -0.06 0.33 -0.75 4.36 4.01 1k4sA1 GLN 312 HB2 0.14 -0.07 0.08 -0.04 2.15 2.26 1k4sA1 GLN 312 HB3 -0.04 0.11 0.14 -0.04 2.02 2.19 1k4sA1 GLN 312 HG2 0.08 -0.08 -0.00 -0.04 2.40 2.36 1k4sA1 GLN 312 HG3 0.00 -0.02 -0.01 -0.04 2.39 2.32 1k4sA1 GLN 312 HE21 0.11 -0.01 -0.11 -0.04 6.97 6.91 1k4sA1 GLN 312 HE22 0.09 -0.09 -0.31 -0.04 7.69 7.34 1k4sA1 THR 313 H 0.11 0.57 -0.68 -0.55 8.28 7.72 1k4sA1 THR 313 HA 0.08 -0.04 0.36 -0.75 4.39 4.03 1k4sA1 THR 313 HB 0.08 0.33 0.33 -0.04 4.32 5.02 1k4sA1 THR 313 HG23 0.05 -0.04 -0.06 -0.04 1.22 1.14 1k4sA1 GLU 314 H 0.06 0.72 0.24 -0.55 8.60 9.08 1k4sA1 GLU 314 HA 0.04 -0.01 0.34 -0.75 4.29 3.90 1k4sA1 ALA 315 H 0.06 0.77 -0.54 -0.55 8.40 8.15 1k4sA1 ALA 315 HA 0.04 -0.03 0.27 -0.75 4.34 3.86 1k4sA1 ALA 315 HB3 0.06 0.02 0.00 -0.04 1.41 1.46 1k4sA1 ARG 316 H 0.06 0.88 0.16 -0.55 8.46 9.01 1k4sA1 ARG 316 HA 0.05 -0.13 0.43 -0.75 4.34 3.94 1k4sA1 LYS 317 H 0.04 0.88 -0.33 -0.55 8.42 8.47 1k4sA1 LYS 317 HA 0.03 -0.03 0.51 -0.75 4.32 4.09 1k4sA1 GLN 318 H 0.03 -0.01 -0.52 -0.55 8.47 7.42 1k4sA1 GLN 318 HA 0.02 -0.09 0.31 -0.75 4.36 3.85 1k4sA1 MET 319 H 0.03 0.19 0.18 -0.55 8.47 8.32 1k4sA1 MET 319 HA 0.03 -0.04 0.46 -0.75 4.52 4.22 1k4sA1 SER 320 H 0.02 0.07 0.21 -0.55 8.46 8.21 1k4sA1 SER 320 HA 0.02 0.17 0.49 -0.75 4.49 4.41 1k4sA1 SER 320 HB2 0.02 0.15 0.17 -0.04 3.95 4.24 1k4sA1 SER 320 HB3 0.02 0.01 0.19 -0.04 3.93 4.10 1k4sA1 LYS 321 H 0.02 0.19 0.20 -0.55 8.42 8.27 1k4sA1 LYS 321 HA 0.02 0.15 0.37 -0.75 4.32 4.11 1k4sA1 GLU 322 H 0.02 0.10 -0.02 -0.55 8.60 8.15 1k4sA1 GLU 322 HA 0.02 0.08 0.33 -0.75 4.29 3.97 1k4sA1 GLU 323 H 0.02 -0.04 -0.35 -0.55 8.60 7.69 1k4sA1 GLU 323 HA 0.02 0.04 0.33 -0.75 4.29 3.93 1k4sA1 LYS 324 H 0.03 0.85 -0.07 -0.55 8.42 8.67 1k4sA1 LYS 324 HA 0.03 0.00 0.43 -0.75 4.32 4.04 1k4sA1 LYS 324 HB2 0.03 0.05 0.08 -0.04 1.87 1.99 1k4sA1 LYS 324 HB3 0.03 -0.05 0.02 -0.04 1.79 1.75 1k4sA1 LYS 324 HG2 0.03 -0.05 0.01 -0.04 1.46 1.41 1k4sA1 LYS 324 HG3 0.03 0.13 -0.12 -0.04 1.46 1.46 1k4sA1 LYS 324 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 1k4sA1 LYS 324 HD3 0.03 0.11 -0.02 -0.04 1.68 1.76 1k4sA1 LYS 324 HE2 0.03 -0.01 -0.09 -0.04 2.99 2.87 1k4sA1 LYS 324 HE3 0.02 -0.05 -0.78 -0.04 2.99 2.14 1k4sA1 LEU 325 H 0.03 0.99 0.04 -0.55 8.37 8.87 1k4sA1 LEU 325 HA 0.03 -0.06 0.36 -0.75 4.35 3.93 1k4sA1 LEU 325 HB2 0.02 -0.02 0.03 -0.04 1.64 1.63 1k4sA1 LEU 325 HB3 0.02 0.16 0.21 -0.04 1.64 2.00 1k4sA1 LEU 325 HG 0.02 0.00 -0.35 -0.04 1.64 1.28 1k4sA1 LEU 325 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 1k4sA1 LEU 325 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1k4sA1 LYS 326 H 0.03 0.53 -0.33 -0.55 8.42 8.10 1k4sA1 LYS 326 HA 0.03 -0.03 0.37 -0.75 4.32 3.93 1k4sA1 ILE 327 H 0.03 0.30 -0.00 -0.55 8.25 8.03 1k4sA1 ILE 327 HA 0.04 -0.04 0.27 -0.75 4.18 3.69 1k4sA1 ILE 327 HB 0.04 -0.04 0.10 -0.04 1.89 1.96 1k4sA1 ILE 327 HG12 0.04 0.28 0.19 -0.04 1.49 1.95 1k4sA1 ILE 327 HG13 0.04 -0.04 -0.30 -0.04 1.21 0.88 1k4sA1 ILE 327 HG23 0.04 0.03 0.16 -0.04 0.93 1.11 1k4sA1 ILE 327 HD13 0.04 -0.01 0.01 -0.04 0.88 0.88 1k4sA1 LYS 328 H 0.04 0.61 -0.12 -0.55 8.42 8.39 1k4sA1 LYS 328 HA 0.05 -0.01 0.36 -0.75 4.32 3.96 1k4sA1 LYS 328 HB2 0.04 -0.04 0.06 -0.04 1.87 1.89 1k4sA1 LYS 328 HB3 0.03 0.08 0.14 -0.04 1.79 2.00 1k4sA1 LYS 328 HG2 0.03 -0.05 0.03 -0.04 1.46 1.43 1k4sA1 LYS 328 HG3 0.04 0.03 -0.04 -0.04 1.46 1.45 1k4sA1 LYS 328 HD2 0.05 -0.02 -0.12 -0.04 1.69 1.56 1k4sA1 LYS 328 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.62 1k4sA1 LYS 328 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.93 1k4sA1 LYS 328 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.92 1k4sA1 GLU 329 H 0.04 0.60 0.06 -0.55 8.60 8.76 1k4sA1 GLU 329 HA 0.04 -0.00 0.44 -0.75 4.29 4.02 1k4sA1 GLU 329 HB2 0.03 0.05 0.02 -0.04 2.09 2.15 1k4sA1 GLU 329 HB3 0.03 -0.06 0.10 -0.04 1.99 2.02 1k4sA1 GLU 329 HG2 0.03 -0.09 0.05 -0.04 2.34 2.29 1k4sA1 GLU 329 HG3 0.03 0.10 0.21 -0.04 2.34 2.64 1k4sA1 GLU 330 H 0.04 0.73 -0.05 -0.55 8.60 8.77 1k4sA1 GLU 330 HA 0.04 -0.04 0.43 -0.75 4.29 3.96 1k4sA1 GLU 330 HB2 0.04 -0.08 0.03 -0.04 2.09 2.04 1k4sA1 GLU 330 HB3 0.04 0.12 0.06 -0.04 1.99 2.17 1k4sA1 GLU 330 HG2 0.05 0.13 -0.27 -0.04 2.34 2.21 1k4sA1 GLU 330 HG3 0.04 -0.06 -0.10 -0.04 2.34 2.19 1k4sA1 ASN 331 H 0.05 1.29 0.06 -0.55 8.53 9.38 1k4sA1 ASN 331 HA 0.07 -0.03 0.36 -0.75 4.76 4.41 1k4sA1 ASN 331 HB2 0.07 0.15 0.17 -0.04 2.88 3.23 1k4sA1 ASN 331 HB3 0.09 -0.08 0.07 -0.04 2.79 2.82 1k4sA1 ASN 331 HD21 0.06 -0.06 -0.05 -0.04 7.03 6.94 1k4sA1 ASN 331 HD22 0.06 -0.03 -0.06 -0.04 7.74 7.68 1k4sA1 GLU 332 H 0.06 0.37 -0.37 -0.55 8.60 8.12 1k4sA1 GLU 332 HA 0.10 -0.04 0.37 -0.75 4.29 3.96 1k4sA1 LYS 333 H 0.06 0.57 -0.13 -0.55 8.42 8.37 1k4sA1 LYS 333 HA 0.04 -0.07 0.31 -0.75 4.32 3.85 1k4sA1 LEU 334 H 0.06 0.38 -0.26 -0.55 8.37 7.99 1k4sA1 LEU 334 HA 0.04 -0.00 0.29 -0.75 4.35 3.93 1k4sA1 LEU 334 HB2 0.06 -0.02 0.09 -0.04 1.64 1.72 1k4sA1 LEU 334 HB3 0.07 0.39 0.16 -0.04 1.64 2.22 1k4sA1 LEU 334 HG -0.39 -0.05 -0.41 -0.04 1.64 0.75 1k4sA1 LEU 334 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 1k4sA1 LEU 334 HD23 0.17 -0.01 -0.03 -0.04 0.89 0.99 1k4sA1 LEU 335 H 0.10 0.42 -0.15 -0.55 8.37 8.19 1k4sA1 LEU 335 HA 0.05 -0.03 0.36 -0.75 4.35 3.98 1k4sA1 LEU 335 HB2 0.27 -0.00 0.19 -0.04 1.64 2.06 1k4sA1 LEU 335 HB3 0.25 -0.06 0.07 -0.04 1.64 1.86 1k4sA1 LEU 335 HG 0.17 0.21 0.21 -0.04 1.64 2.19 1k4sA1 LEU 335 HD13 0.17 -0.02 0.08 -0.04 0.93 1.12 1k4sA1 LEU 335 HD23 0.36 -0.03 0.02 -0.04 0.89 1.21 1k4sA1 LYS 336 H 0.17 0.35 -0.01 -0.55 8.42 8.38 1k4sA1 LYS 336 HA 0.29 -0.02 0.29 -0.75 4.32 4.12 1k4sA1 LYS 336 HB2 0.06 0.19 0.17 -0.04 1.87 2.24 1k4sA1 LYS 336 HB3 0.02 -0.01 0.03 -0.04 1.79 1.79 1k4sA1 LYS 336 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 1k4sA1 LYS 336 HG3 -0.03 -0.02 0.06 -0.04 1.46 1.42 1k4sA1 LYS 336 HD2 0.05 -0.03 0.01 -0.04 1.69 1.68 1k4sA1 LYS 336 HD3 0.27 -0.06 -0.02 -0.04 1.68 1.83 1k4sA1 LYS 336 HE2 0.21 -0.07 0.05 -0.04 2.99 3.14 1k4sA1 LYS 336 HE3 0.17 0.11 0.16 -0.04 2.99 3.38 1k4sA1 GLU 337 H -0.03 0.35 -0.45 -0.55 8.60 7.92 1k4sA1 GLU 337 HA -0.09 0.13 0.83 -0.75 4.29 4.41 1k4sA1 GLU 337 HB2 -0.13 -0.07 -0.02 -0.04 2.09 1.84 1k4sA1 GLU 337 HB3 -0.31 0.07 0.03 -0.04 1.99 1.74 1k4sA1 GLU 337 HG2 -0.26 -0.00 0.16 -0.04 2.34 2.20 1k4sA1 GLU 337 HG3 -0.18 -0.07 0.03 -0.04 2.34 2.08 1k4sA1 TYR 338 H -0.05 0.43 0.16 -0.55 8.29 8.28 1k4sA1 TYR 338 HA -0.07 0.16 1.02 -0.75 4.56 4.92 1k4sA1 TYR 338 HB2 -0.57 0.21 -0.01 -0.04 3.06 2.65 1k4sA1 TYR 338 HB3 -0.84 -0.15 0.00 -0.04 2.98 1.95 1k4sA1 TYR 338 HD2 -0.09 -0.07 0.01 -0.04 7.15 6.96 1k4sA1 TYR 338 HE2 0.03 0.12 0.04 -0.04 6.85 7.00 1k4sA1 GLY 339 H 0.07 1.19 0.32 -0.55 8.43 9.47 1k4sA1 GLY 339 HA2 0.39 0.08 0.79 -0.51 4.01 4.76 1k4sA1 GLY 339 HA3 -0.10 -0.05 0.35 -0.51 4.01 3.70 1k4sA1 PHE 340 H 0.18 0.24 -0.22 -0.55 8.34 7.99 1k4sA1 PHE 340 HA 0.07 0.19 0.94 -0.75 4.62 5.07 1k4sA1 PHE 340 HB2 0.04 0.03 0.09 -0.04 3.15 3.27 1k4sA1 PHE 340 HB3 0.04 0.04 -0.12 -0.04 3.06 2.97 1k4sA1 PHE 340 HD2 0.06 0.06 -0.35 -0.04 7.28 7.00 1k4sA1 PHE 340 HE2 0.07 -0.08 -0.21 -0.04 7.38 7.12 1k4sA1 PHE 340 HZ 0.08 -0.03 -0.06 -0.04 7.32 7.27 1k4sA1 CYS 341 H 0.08 0.05 0.03 -0.55 8.50 8.12 1k4sA1 CYS 341 HA 0.09 0.14 0.62 -0.75 4.58 4.67 1k4sA1 CYS 341 HB2 0.00 0.03 -0.05 -0.04 2.97 2.92 1k4sA1 CYS 341 HB3 0.00 -0.06 0.02 -0.04 2.97 2.89 1k4sA1 ILE 342 H -0.06 0.39 0.28 -0.55 8.25 8.31 1k4sA1 ILE 342 HA 0.04 0.23 1.03 -0.75 4.18 4.72 1k4sA1 ILE 342 HB 0.14 -0.08 0.17 -0.04 1.89 2.08 1k4sA1 ILE 342 HG12 0.08 -0.04 -0.10 -0.04 1.49 1.38 1k4sA1 ILE 342 HG13 0.06 0.15 -0.23 -0.04 1.21 1.15 1k4sA1 ILE 342 HG23 0.27 -0.02 -0.27 -0.04 0.93 0.87 1k4sA1 ILE 342 HD13 0.06 -0.04 -0.11 -0.04 0.88 0.75 1k4sA1 MET 343 H -0.00 0.49 0.32 -0.55 8.47 8.72 1k4sA1 MET 343 HA -0.24 0.53 1.15 -0.75 4.52 5.20 1k4sA1 MET 343 HB2 -0.24 -0.03 0.04 -0.04 2.15 1.87 1k4sA1 MET 343 HB3 -0.04 -0.08 0.15 -0.04 2.03 2.03 1k4sA1 MET 343 HG2 0.03 -0.08 0.11 -0.04 2.63 2.66 1k4sA1 MET 343 HG3 -0.59 0.16 0.17 -0.04 2.56 2.26 1k4sA1 MET 343 HE3 -0.53 0.01 -0.03 -0.04 2.10 1.51 1k4sA1 ASP 344 H 0.14 0.57 0.37 -0.55 8.40 8.93 1k4sA1 ASP 344 HA 0.26 -0.10 0.54 -0.75 4.63 4.57 1k4sA1 ASP 344 HB2 0.25 -0.02 -0.11 -0.04 2.71 2.80 1k4sA1 ASP 344 HB3 0.24 0.08 -0.04 -0.04 2.70 2.94 1k4sA1 ASN 345 H 0.01 0.37 0.83 -0.55 8.53 9.19 1k4sA1 ASN 345 HA -0.23 0.06 0.38 -0.75 4.76 4.22 1k4sA1 ASN 345 HB2 -0.14 0.07 -0.38 -0.04 2.88 2.40 1k4sA1 ASN 345 HB3 -0.83 -0.04 -0.07 -0.04 2.79 1.80 1k4sA1 ASN 345 HD21 -0.27 -0.01 0.04 -0.04 7.03 6.76 1k4sA1 ASN 345 HD22 -0.63 -0.03 -0.00 -0.04 7.74 7.03 1k4sA1 HIS 346 H -0.05 0.54 0.48 -0.55 8.41 8.83 1k4sA1 HIS 346 HA -0.17 0.22 0.93 -0.75 4.63 4.85 1k4sA1 HIS 346 HB2 -0.25 -0.08 -0.02 -0.04 3.26 2.86 1k4sA1 HIS 346 HB3 -0.30 0.05 0.06 -0.04 3.20 2.97 1k4sA1 HIS 346 HD2 -0.36 -0.07 -0.09 -0.04 6.97 6.41 1k4sA1 HIS 346 HE1 -1.09 0.02 -0.05 -0.04 7.75 6.58 1k4sA1 LYS 347 H 0.02 0.20 0.15 -0.55 8.42 8.23 1k4sA1 LYS 347 HA 0.07 0.30 0.92 -0.75 4.32 4.86 1k4sA1 LYS 347 HB2 0.00 -0.01 0.07 -0.04 1.87 1.90 1k4sA1 LYS 347 HB3 -0.01 -0.06 0.22 -0.04 1.79 1.90 1k4sA1 LYS 347 HG2 0.09 -0.05 -0.22 -0.04 1.46 1.24 1k4sA1 LYS 347 HG3 0.11 0.25 -0.04 -0.04 1.46 1.74 1k4sA1 LYS 347 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.58 1k4sA1 LYS 347 HD3 -0.16 -0.07 0.02 -0.04 1.68 1.43 1k4sA1 LYS 347 HE2 -0.34 -0.05 0.01 -0.04 2.99 2.56 1k4sA1 LYS 347 HE3 -0.86 -0.06 -0.06 -0.04 2.99 1.97 1k4sA1 GLU 348 H 0.10 0.18 0.11 -0.55 8.60 8.45 1k4sA1 GLU 348 HA 0.19 0.22 0.94 -0.75 4.29 4.89 1k4sA1 GLU 348 HB2 0.06 -0.03 0.02 -0.04 2.09 2.10 1k4sA1 GLU 348 HB3 0.10 -0.04 0.12 -0.04 1.99 2.13 1k4sA1 GLU 348 HG2 0.13 0.10 -0.28 -0.04 2.34 2.26 1k4sA1 GLU 348 HG3 0.09 0.03 -0.15 -0.04 2.34 2.27 1k4sA1 ARG 349 H 0.17 0.06 0.18 -0.55 8.46 8.32 1k4sA1 ARG 349 HA -0.17 0.43 0.93 -0.75 4.34 4.77 1k4sA1 ARG 349 HB2 0.22 -0.00 0.12 -0.04 1.90 2.20 1k4sA1 ARG 349 HB3 0.06 -0.14 0.15 -0.04 1.80 1.83 1k4sA1 ARG 349 HG2 -0.13 0.30 -0.04 -0.04 1.67 1.76 1k4sA1 ARG 349 HG3 -0.46 0.13 0.20 -0.04 1.67 1.50 1k4sA1 ARG 349 HD2 0.04 -0.10 0.04 -0.04 3.22 3.16 1k4sA1 ARG 349 HD3 -0.06 0.04 0.05 -0.04 3.22 3.20 1k4sA1 ILE 350 H -0.18 0.50 0.20 -0.55 8.25 8.22 1k4sA1 ILE 350 HA -0.05 -0.06 0.55 -0.75 4.18 3.87 1k4sA1 ILE 350 HB -0.01 0.09 -0.03 -0.04 1.89 1.89 1k4sA1 ILE 350 HG12 0.00 0.07 -0.17 -0.04 1.49 1.35 1k4sA1 ILE 350 HG13 -0.04 -0.05 -0.25 -0.04 1.21 0.83 1k4sA1 ILE 350 HG23 -0.04 0.01 -0.33 -0.04 0.93 0.52 1k4sA1 ILE 350 HD13 -0.01 -0.00 -0.24 -0.04 0.88 0.58 1k4sA1 ALA 351 H -0.05 0.68 0.26 -0.55 8.40 8.74 1k4sA1 ALA 351 HA -0.07 0.02 0.47 -0.75 4.34 4.01 1k4sA1 ALA 351 HB3 -0.04 0.00 0.18 -0.04 1.41 1.50 1k4sA1 ASN 352 H -0.09 0.12 -0.03 -0.55 8.53 7.99 1k4sA1 ASN 352 HA -0.48 0.07 0.44 -0.75 4.76 4.04 1k4sA1 ASN 352 HB2 -0.20 0.02 0.01 -0.04 2.88 2.67 1k4sA1 ASN 352 HB3 -0.17 0.15 -0.04 -0.04 2.79 2.69 1k4sA1 ASN 352 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.93 1k4sA1 ASN 352 HD22 -0.04 0.07 -0.04 -0.04 7.74 7.70 1k4sA1 PHE 353 H -1.22 0.18 0.04 -0.55 8.34 6.79 1k4sA1 PHE 353 HA -0.00 0.07 0.49 -0.75 4.62 4.42 1k4sA1 PHE 353 HB2 -0.02 0.03 -0.04 -0.04 3.15 3.08 1k4sA1 PHE 353 HB3 0.03 0.15 0.09 -0.04 3.06 3.28 1k4sA1 PHE 353 HD2 -0.03 0.07 -0.15 -0.04 7.28 7.14 1k4sA1 PHE 353 HE2 -0.03 -0.02 -0.06 -0.04 7.38 7.23 1k4sA1 PHE 353 HZ 0.03 -0.00 -0.06 -0.04 7.32 7.25 1k4sA1 LYS 354 H -0.21 -0.01 -0.14 -0.55 8.42 7.51 1k4sA1 LYS 354 HA 0.13 0.19 0.58 -0.75 4.32 4.47 1k4sA1 LYS 354 HB2 -0.02 -0.08 0.08 -0.04 1.87 1.81 1k4sA1 LYS 354 HB3 0.05 0.12 -0.02 -0.04 1.79 1.90 1k4sA1 LYS 354 HG2 0.26 0.10 -0.02 -0.04 1.46 1.76 1k4sA1 LYS 354 HG3 0.57 -0.12 -0.01 -0.04 1.46 1.86 1k4sA1 LYS 354 HD2 0.11 0.05 -0.02 -0.04 1.69 1.79 1k4sA1 LYS 354 HD3 0.25 0.00 -0.02 -0.04 1.68 1.87 1k4sA1 LYS 354 HE2 0.07 -0.04 0.01 -0.04 2.99 2.98 1k4sA1 LYS 354 HE3 0.01 -0.00 0.00 -0.04 2.99 2.95 1k4sA1 ILE 355 H -0.08 0.33 0.12 -0.55 8.25 8.07 1k4sA1 ILE 355 HA -0.07 -0.00 0.35 -0.75 4.18 3.70 1k4sA1 ILE 355 HB -0.37 -0.05 -0.03 -0.04 1.89 1.40 1k4sA1 ILE 355 HG12 -0.36 -0.02 -0.09 -0.04 1.49 0.98 1k4sA1 ILE 355 HG13 -0.26 -0.01 -0.07 -0.04 1.21 0.84 1k4sA1 ILE 355 HG23 -0.84 0.05 -0.21 -0.04 0.93 -0.12 1k4sA1 ILE 355 HD13 -1.08 -0.01 -0.16 -0.04 0.88 -0.41 1k4sA1 GLU 356 H 0.09 0.03 0.08 -0.55 8.60 8.25 1k4sA1 GLU 356 HA 0.03 0.10 0.33 -0.75 4.29 3.99 1k4sA1 GLU 356 HB2 0.45 -0.05 0.14 -0.04 2.09 2.59 1k4sA1 GLU 356 HB3 0.22 -0.05 0.08 -0.04 1.99 2.20 1k4sA1 GLU 356 HG2 0.08 0.06 -0.05 -0.04 2.34 2.39 1k4sA1 GLU 356 HG3 0.08 0.04 0.05 -0.04 2.34 2.47 1k4sA1 PRO 357 HA -0.06 0.05 0.58 -0.51 4.44 4.51 1k4sA1 PRO 357 HB2 -0.04 0.02 0.03 -0.04 2.28 2.25 1k4sA1 PRO 357 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1k4sA1 PRO 357 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.03 1k4sA1 PRO 357 HG3 -0.01 0.12 0.08 -0.04 2.03 2.19 1k4sA1 PRO 357 HD2 -0.01 0.02 0.18 -0.04 3.68 3.83 1k4sA1 PRO 357 HD3 -0.01 0.15 0.12 -0.04 3.65 3.86 1k4sA1 PRO 358 HA -0.10 -0.06 0.32 -0.51 4.44 4.10 1k4sA1 PRO 358 HB2 0.00 0.03 -0.12 -0.04 2.28 2.15 1k4sA1 PRO 358 HB3 -0.01 -0.09 -0.49 -0.04 2.02 1.38 1k4sA1 PRO 358 HG2 0.08 0.06 -0.07 -0.04 2.03 2.06 1k4sA1 PRO 358 HG3 0.08 0.03 -0.02 -0.04 2.03 2.07 1k4sA1 PRO 358 HD2 -0.00 0.13 0.19 -0.04 3.68 3.96 1k4sA1 PRO 358 HD3 -0.03 0.08 0.16 -0.04 3.65 3.81 1k4sA1 GLY 359 H -0.26 -0.01 0.19 -0.55 8.43 7.80 1k4sA1 GLY 359 HA2 -1.49 0.11 0.25 -0.51 4.01 2.37 1k4sA1 GLY 359 HA3 -0.47 0.17 0.43 -0.51 4.01 3.64 1k4sA1 LEU 360 H -0.33 0.27 0.05 -0.55 8.37 7.82 1k4sA1 LEU 360 HA -0.15 0.22 0.93 -0.75 4.35 4.59 1k4sA1 LEU 360 HB2 -0.13 -0.02 0.04 -0.04 1.64 1.49 1k4sA1 LEU 360 HB3 -0.11 0.07 -0.11 -0.04 1.64 1.44 1k4sA1 LEU 360 HG -0.13 -0.11 -0.34 -0.04 1.64 1.01 1k4sA1 LEU 360 HD13 0.11 0.01 -0.17 -0.04 0.93 0.84 1k4sA1 LEU 360 HD23 -0.00 0.06 -0.18 -0.04 0.89 0.73 1k4sA1 PHE 361 H -0.01 0.42 0.05 -0.55 8.34 8.25 1k4sA1 PHE 361 HA -0.16 -0.04 0.34 -0.75 4.62 4.01 1k4sA1 PHE 361 HB2 -0.16 -0.05 -0.01 -0.04 3.15 2.89 1k4sA1 PHE 361 HB3 -0.24 0.14 0.09 -0.04 3.06 3.00 1k4sA1 PHE 361 HD2 -0.23 0.13 -0.12 -0.04 7.28 7.01 1k4sA1 PHE 361 HE2 -0.59 -0.02 -0.14 -0.04 7.38 6.59 1k4sA1 PHE 361 HZ 0.09 -0.03 -0.08 -0.04 7.32 7.25 1k4sA1 ARG 362 H -0.24 0.15 0.18 -0.55 8.46 7.99 1k4sA1 ARG 362 HA -0.75 0.09 0.73 -0.75 4.34 3.66 1k4sA1 ARG 362 HB2 -0.08 -0.03 0.08 -0.04 1.90 1.83 1k4sA1 ARG 362 HB3 -0.08 0.00 0.06 -0.04 1.80 1.74 1k4sA1 ARG 362 HG2 -0.14 -0.05 0.20 -0.04 1.67 1.64 1k4sA1 ARG 362 HG3 -0.05 -0.02 0.08 -0.04 1.67 1.64 1k4sA1 ARG 362 HD2 -0.23 0.02 -0.03 -0.04 3.22 2.94 1k4sA1 ARG 362 HD3 -0.11 0.04 0.04 -0.04 3.22 3.14 1k4sA1 GLY 363 H -0.52 0.20 0.10 -0.55 8.43 7.66 1k4sA1 GLY 363 HA2 -0.35 0.12 0.91 -0.51 4.01 4.18 1k4sA1 GLY 363 HA3 -0.32 -0.01 0.24 -0.51 4.01 3.41 1k4sA1 ARG 364 H 0.04 0.10 0.11 -0.55 8.46 8.16 1k4sA1 ARG 364 HA 0.06 0.02 0.38 -0.75 4.34 4.04 1k4sA1 ARG 364 HB2 0.05 -0.09 0.10 -0.04 1.90 1.92 1k4sA1 ARG 364 HB3 0.03 0.13 0.01 -0.04 1.80 1.94 1k4sA1 ARG 364 HG2 0.03 0.04 0.04 -0.04 1.67 1.74 1k4sA1 ARG 364 HG3 0.04 -0.01 0.06 -0.04 1.67 1.72 1k4sA1 ARG 364 HD2 0.04 -0.06 0.04 -0.04 3.22 3.20 1k4sA1 ARG 364 HD3 0.02 0.05 0.03 -0.04 3.22 3.28 1k4sA1 GLY 365 H 0.04 0.07 0.15 -0.55 8.43 8.14 1k4sA1 GLY 365 HA2 0.03 0.05 0.35 -0.51 4.01 3.93 1k4sA1 GLY 365 HA3 0.04 0.06 0.25 -0.51 4.01 3.85 1k4sA1 ASN 366 H 0.05 0.13 0.06 -0.55 8.53 8.22 1k4sA1 ASN 366 HA 0.09 0.11 0.28 -0.75 4.76 4.48 1k4sA1 ASN 366 HB2 0.05 -0.00 0.17 -0.04 2.88 3.06 1k4sA1 ASN 366 HB3 0.06 0.01 0.11 -0.04 2.79 2.93 1k4sA1 ASN 366 HD21 0.03 0.01 0.02 -0.04 7.03 7.05 1k4sA1 ASN 366 HD22 0.04 0.01 0.04 -0.04 7.74 7.79 1k4sA1 HIS 367 H 0.16 0.78 -0.05 -0.55 8.41 8.75 1k4sA1 HIS 367 HA 0.05 0.07 0.29 -0.75 4.63 4.29 1k4sA1 HIS 367 HB2 0.00 0.19 -0.12 -0.04 3.26 3.29 1k4sA1 HIS 367 HB3 -0.05 -0.08 0.07 -0.04 3.20 3.09 1k4sA1 HIS 367 HD2 0.13 -0.05 -0.04 -0.04 6.97 6.97 1k4sA1 HIS 367 HE1 0.11 0.32 0.04 -0.04 7.75 8.18 1k4sA1 PRO 368 HA 0.10 0.05 0.47 -0.51 4.44 4.55 1k4sA1 PRO 368 HB2 0.13 0.09 0.03 -0.04 2.28 2.49 1k4sA1 PRO 368 HB3 0.08 -0.06 0.14 -0.04 2.02 2.14 1k4sA1 PRO 368 HG2 0.06 0.26 0.18 -0.04 2.03 2.49 1k4sA1 PRO 368 HG3 0.07 -0.02 0.13 -0.04 2.03 2.18 1k4sA1 PRO 368 HD2 0.16 0.09 -0.13 -0.04 3.68 3.75 1k4sA1 PRO 368 HD3 0.05 0.11 0.23 -0.04 3.65 4.00 1k4sA1 LYS 369 H 0.41 0.01 -0.49 -0.55 8.42 7.80 1k4sA1 LYS 369 HA -0.01 0.23 0.75 -0.75 4.32 4.53 1k4sA1 LYS 369 HB2 0.13 0.07 -0.02 -0.04 1.87 2.01 1k4sA1 LYS 369 HB3 -0.18 -0.07 -0.07 -0.04 1.79 1.43 1k4sA1 LYS 369 HG2 -0.08 -0.07 -0.04 -0.04 1.46 1.23 1k4sA1 LYS 369 HG3 -0.02 0.03 0.05 -0.04 1.46 1.48 1k4sA1 LYS 369 HD2 0.08 -0.01 -0.06 -0.04 1.69 1.65 1k4sA1 LYS 369 HD3 0.09 0.03 0.00 -0.04 1.68 1.76 1k4sA1 LYS 369 HE2 -0.04 0.26 0.05 -0.04 2.99 3.22 1k4sA1 LYS 369 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1k4sA1 MET 370 H -0.09 0.37 -0.40 -0.55 8.47 7.80 1k4sA1 MET 370 HA -0.49 0.09 0.43 -0.75 4.52 3.79 1k4sA1 MET 370 HB2 -0.24 -0.08 0.12 -0.04 2.15 1.90 1k4sA1 MET 370 HB3 -0.12 -0.02 0.15 -0.04 2.03 2.00 1k4sA1 MET 370 HG2 0.04 0.36 0.04 -0.04 2.63 3.03 1k4sA1 MET 370 HG3 -0.05 -0.05 -0.14 -0.04 2.56 2.28 1k4sA1 MET 370 HE3 0.14 -0.03 -0.07 -0.04 2.10 2.10 1k4sA1 GLY 371 H -0.69 0.50 0.22 -0.55 8.43 7.92 1k4sA1 GLY 371 HA2 -1.97 -0.07 0.27 -0.51 4.01 1.73 1k4sA1 GLY 371 HA3 -1.24 0.37 0.87 -0.51 4.01 3.50 1k4sA1 MET 372 H -0.23 0.31 -0.25 -0.55 8.47 7.75 1k4sA1 MET 372 HA -0.09 0.17 0.52 -0.75 4.52 4.36 1k4sA1 MET 372 HB2 -0.05 0.10 0.11 -0.04 2.15 2.26 1k4sA1 MET 372 HB3 -0.06 0.05 0.06 -0.04 2.03 2.04 1k4sA1 MET 372 HG2 -0.05 0.00 0.07 -0.04 2.63 2.62 1k4sA1 MET 372 HG3 -0.07 0.01 -0.06 -0.04 2.56 2.39 1k4sA1 MET 372 HE3 -0.05 -0.00 0.04 -0.04 2.10 2.04 1k4sA1 LEU 373 H -0.03 0.12 0.18 -0.55 8.37 8.09 1k4sA1 LEU 373 HA -0.06 0.10 0.71 -0.75 4.35 4.35 1k4sA1 LEU 373 HB2 0.06 -0.01 0.05 -0.04 1.64 1.70 1k4sA1 LEU 373 HB3 0.02 -0.02 0.15 -0.04 1.64 1.75 1k4sA1 LEU 373 HG 0.01 0.23 -0.45 -0.04 1.64 1.39 1k4sA1 LEU 373 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 1k4sA1 LEU 373 HD23 0.11 -0.02 -0.08 -0.04 0.89 0.87 1k4sA1 LYS 374 H -0.13 1.19 0.34 -0.55 8.42 9.27 1k4sA1 LYS 374 HA -0.07 0.02 0.60 -0.75 4.32 4.12 1k4sA1 LYS 374 HB2 -0.13 -0.32 0.23 -0.04 1.87 1.61 1k4sA1 LYS 374 HB3 -0.05 0.08 0.14 -0.04 1.79 1.92 1k4sA1 LYS 374 HG2 -0.03 -0.03 -0.06 -0.04 1.46 1.30 1k4sA1 LYS 374 HG3 -0.06 -0.06 -0.38 -0.04 1.46 0.91 1k4sA1 LYS 374 HD2 0.02 -0.03 -0.21 -0.04 1.69 1.43 1k4sA1 LYS 374 HD3 -0.07 0.13 -0.20 -0.04 1.68 1.50 1k4sA1 LYS 374 HE2 0.01 0.05 -0.06 -0.04 2.99 2.95 1k4sA1 LYS 374 HE3 -0.01 -0.09 -0.04 -0.04 2.99 2.80 1k4sA1 ARG 375 H -0.07 0.08 0.18 -0.55 8.46 8.10 1k4sA1 ARG 375 HA 0.00 0.03 0.36 -0.75 4.34 3.97 1k4sA1 ARG 375 HB2 -0.01 0.50 0.34 -0.04 1.90 2.69 1k4sA1 ARG 375 HB3 -0.02 -0.12 -0.27 -0.04 1.80 1.36 1k4sA1 ARG 375 HG2 0.00 -0.11 0.09 -0.04 1.67 1.61 1k4sA1 ARG 375 HG3 0.00 0.03 -0.01 -0.04 1.67 1.66 1k4sA1 ARG 375 HD2 -0.03 -0.06 -0.29 -0.04 3.22 2.81 1k4sA1 ARG 375 HD3 -0.05 -0.08 -0.90 -0.04 3.22 2.15 1k4sA1 ARG 376 H 0.00 0.17 0.11 -0.55 8.46 8.19 1k4sA1 ARG 376 HA -0.07 0.15 0.67 -0.75 4.34 4.33 1k4sA1 ARG 376 HB2 0.04 -0.02 0.07 -0.04 1.90 1.95 1k4sA1 ARG 376 HB3 0.02 -0.03 0.16 -0.04 1.80 1.91 1k4sA1 ARG 376 HG2 0.02 0.04 -0.29 -0.04 1.67 1.40 1k4sA1 ARG 376 HG3 0.01 0.05 -0.03 -0.04 1.67 1.66 1k4sA1 ARG 376 HD2 0.06 -0.06 -0.02 -0.04 3.22 3.15 1k4sA1 ARG 376 HD3 0.06 0.06 -0.06 -0.04 3.22 3.24 1k4sA1 ILE 377 H -0.24 0.24 0.16 -0.55 8.25 7.86 1k4sA1 ILE 377 HA -0.18 0.01 0.36 -0.75 4.18 3.62 1k4sA1 ILE 377 HB -0.73 -0.00 0.03 -0.04 1.89 1.14 1k4sA1 ILE 377 HG12 -0.51 0.15 0.04 -0.04 1.49 1.12 1k4sA1 ILE 377 HG13 -1.68 -0.04 -0.08 -0.04 1.21 -0.63 1k4sA1 ILE 377 HG23 -0.66 0.01 -0.21 -0.04 0.93 0.03 1k4sA1 ILE 377 HD13 -0.17 -0.03 -0.20 -0.04 0.88 0.44 1k4sA1 MET 378 H -0.04 0.10 0.19 -0.55 8.47 8.17 1k4sA1 MET 378 HA 0.20 0.29 0.84 -0.75 4.52 5.09 1k4sA1 MET 378 HB2 0.01 -0.09 0.08 -0.04 2.15 2.11 1k4sA1 MET 378 HB3 -0.15 0.05 0.17 -0.04 2.03 2.06 1k4sA1 MET 378 HG2 -0.00 0.06 0.04 -0.04 2.63 2.69 1k4sA1 MET 378 HG3 0.01 -0.01 0.02 -0.04 2.56 2.55 1k4sA1 MET 378 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 1k4sA1 PRO 379 HA 0.60 0.04 0.43 -0.51 4.44 5.00 1k4sA1 PRO 379 HB2 -0.24 0.15 -0.02 -0.04 2.28 2.12 1k4sA1 PRO 379 HB3 -0.63 0.02 -0.08 -0.04 2.02 1.30 1k4sA1 PRO 379 HG2 -0.84 0.13 0.06 -0.04 2.03 1.33 1k4sA1 PRO 379 HG3 -1.15 0.05 0.07 -0.04 2.03 0.96 1k4sA1 PRO 379 HD2 -0.70 0.09 0.23 -0.04 3.68 3.26 1k4sA1 PRO 379 HD3 -0.46 0.19 0.25 -0.04 3.65 3.60 1k4sA1 GLU 380 H 0.03 0.03 -0.33 -0.55 8.60 7.79 1k4sA1 GLU 380 HA 0.12 0.26 0.24 -0.75 4.29 4.15 1k4sA1 GLU 380 HB2 0.06 -0.08 0.00 -0.04 2.09 2.03 1k4sA1 GLU 380 HB3 0.07 0.02 0.04 -0.04 1.99 2.08 1k4sA1 GLU 380 HG2 0.09 -0.02 0.03 -0.04 2.34 2.40 1k4sA1 GLU 380 HG3 0.07 0.08 0.01 -0.04 2.34 2.46 1k4sA1 ASP 381 H 0.12 0.61 -0.49 -0.55 8.40 8.08 1k4sA1 ASP 381 HA 0.09 0.17 0.82 -0.75 4.63 4.95 1k4sA1 ASP 381 HB2 -0.06 0.12 0.09 -0.04 2.71 2.82 1k4sA1 ASP 381 HB3 0.02 -0.03 0.15 -0.04 2.70 2.80 1k4sA1 ILE 382 H 0.29 0.33 -0.26 -0.55 8.25 8.06 1k4sA1 ILE 382 HA 0.17 0.30 1.10 -0.75 4.18 5.00 1k4sA1 ILE 382 HB 0.73 0.04 0.14 -0.04 1.89 2.76 1k4sA1 ILE 382 HG12 0.14 0.12 -0.23 -0.04 1.49 1.48 1k4sA1 ILE 382 HG13 0.16 -0.01 -0.18 -0.04 1.21 1.14 1k4sA1 ILE 382 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1k4sA1 ILE 382 HD13 -0.20 0.02 -0.26 -0.04 0.88 0.39 1k4sA1 ILE 383 H 0.12 0.48 0.35 -0.55 8.25 8.65 1k4sA1 ILE 383 HA 0.08 0.45 1.20 -0.75 4.18 5.15 1k4sA1 ILE 383 HB 0.09 0.09 0.16 -0.04 1.89 2.19 1k4sA1 ILE 383 HG12 0.11 -0.01 -0.01 -0.04 1.49 1.54 1k4sA1 ILE 383 HG13 0.08 0.03 -0.18 -0.04 1.21 1.10 1k4sA1 ILE 383 HG23 0.34 -0.03 -0.30 -0.04 0.93 0.89 1k4sA1 ILE 383 HD13 0.08 -0.02 -0.12 -0.04 0.88 0.77 1k4sA1 ILE 384 H -0.15 0.47 0.42 -0.55 8.25 8.43 1k4sA1 ILE 384 HA -0.06 0.15 0.90 -0.75 4.18 4.42 1k4sA1 ILE 384 HB -0.32 -0.09 0.19 -0.04 1.89 1.63 1k4sA1 ILE 384 HG12 -1.15 -0.01 0.02 -0.04 1.49 0.30 1k4sA1 ILE 384 HG13 -1.65 0.09 0.02 -0.04 1.21 -0.37 1k4sA1 ILE 384 HG23 -0.13 0.01 -0.04 -0.04 0.93 0.73 1k4sA1 ILE 384 HD13 -1.30 0.00 -0.05 -0.04 0.88 -0.50 1k4sA1 ASN 385 H 0.05 0.77 0.36 -0.55 8.53 9.16 1k4sA1 ASN 385 HA -0.19 0.20 0.85 -0.75 4.76 4.87 1k4sA1 ASN 385 HB2 -1.21 -0.12 -0.17 -0.04 2.88 1.34 1k4sA1 ASN 385 HB3 -0.49 0.04 0.19 -0.04 2.79 2.48 1k4sA1 ASN 385 HD21 -0.25 0.12 -0.18 -0.04 7.03 6.68 1k4sA1 ASN 385 HD22 -0.51 -0.15 -0.12 -0.04 7.74 6.92 1k4sA1 CYS 386 H -0.02 0.38 0.14 -0.55 8.50 8.45 1k4sA1 CYS 386 HA -0.02 0.31 1.11 -0.75 4.58 5.22 1k4sA1 CYS 386 HB2 -0.06 0.04 -0.07 -0.04 2.97 2.84 1k4sA1 CYS 386 HB3 0.35 -0.07 0.05 -0.04 2.97 3.26 1k4sA1 SER 387 H 0.32 0.04 -0.09 -0.55 8.46 8.18 1k4sA1 SER 387 HA 0.11 -0.00 0.28 -0.75 4.49 4.13 1k4sA1 SER 387 HB2 0.16 0.08 0.18 -0.04 3.95 4.33 1k4sA1 SER 387 HB3 0.18 0.24 0.51 -0.04 3.93 4.81 1k4sA1 LYS 388 H -1.09 0.13 0.13 -0.55 8.42 7.02 1k4sA1 LYS 388 HA -0.36 0.03 0.45 -0.75 4.32 3.69 1k4sA1 LYS 388 HB2 -0.29 -0.02 0.22 -0.04 1.87 1.74 1k4sA1 LYS 388 HB3 -0.11 0.06 0.16 -0.04 1.79 1.86 1k4sA1 LYS 388 HG2 -0.01 0.05 0.05 -0.04 1.46 1.51 1k4sA1 LYS 388 HG3 -0.11 -0.05 0.07 -0.04 1.46 1.33 1k4sA1 LYS 388 HD2 0.06 -0.01 0.07 -0.04 1.69 1.76 1k4sA1 LYS 388 HD3 0.04 0.02 0.04 -0.04 1.68 1.74 1k4sA1 LYS 388 HE2 0.27 -0.02 0.03 -0.04 2.99 3.23 1k4sA1 LYS 388 HE3 0.11 0.00 0.04 -0.04 2.99 3.10 1k4sA1 ASP 389 H -0.05 0.23 0.41 -0.55 8.40 8.45 1k4sA1 ASP 389 HA 0.02 -0.02 0.36 -0.75 4.63 4.23 1k4sA1 ASP 389 HB2 0.07 -0.07 0.09 -0.04 2.71 2.75 1k4sA1 ASP 389 HB3 0.04 0.25 0.42 -0.04 2.70 3.37 1k4sA1 ALA 390 H 0.02 0.86 0.37 -0.55 8.40 9.10 1k4sA1 ALA 390 HA 0.27 0.07 0.57 -0.75 4.34 4.50 1k4sA1 ALA 390 HB3 -0.16 -0.04 0.03 -0.04 1.41 1.19 1k4sA1 LYS 391 H 0.08 0.12 0.10 -0.55 8.42 8.17 1k4sA1 LYS 391 HA 0.03 0.05 0.53 -0.75 4.32 4.18 1k4sA1 LYS 391 HB2 0.04 -0.04 0.15 -0.04 1.87 1.98 1k4sA1 LYS 391 HB3 0.02 0.07 -0.03 -0.04 1.79 1.81 1k4sA1 LYS 391 HG2 0.04 0.01 0.01 -0.04 1.46 1.47 1k4sA1 LYS 391 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 1k4sA1 LYS 391 HD2 0.03 0.03 -0.03 -0.04 1.69 1.67 1k4sA1 LYS 391 HD3 0.03 0.01 -0.01 -0.04 1.68 1.68 1k4sA1 LYS 391 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1k4sA1 LYS 391 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1k4sA1 VAL 392 H 0.03 0.15 0.17 -0.55 8.24 8.05 1k4sA1 VAL 392 HA -0.06 0.07 0.42 -0.75 4.13 3.81 1k4sA1 VAL 392 HB 0.09 -0.04 0.07 -0.04 2.12 2.20 1k4sA1 VAL 392 HG13 0.10 0.05 -0.17 -0.04 0.97 0.91 1k4sA1 VAL 392 HG23 0.09 0.01 0.01 -0.04 0.95 1.02 1k4sA1 PRO 393 HA 0.14 0.00 0.41 -0.51 4.44 4.48 1k4sA1 PRO 393 HB2 0.38 0.06 -0.21 -0.04 2.28 2.48 1k4sA1 PRO 393 HB3 0.14 0.01 -0.04 -0.04 2.02 2.09 1k4sA1 PRO 393 HG2 -0.08 -0.06 0.07 -0.04 2.03 1.92 1k4sA1 PRO 393 HG3 -0.16 -0.09 0.05 -0.04 2.03 1.79 1k4sA1 PRO 393 HD2 -0.22 -0.08 0.24 -0.04 3.68 3.58 1k4sA1 PRO 393 HD3 -0.22 0.49 0.35 -0.04 3.65 4.23 1k4sA1 SER 394 H 0.16 0.09 0.14 -0.55 8.46 8.31 1k4sA1 SER 394 HA 0.17 0.09 0.60 -0.75 4.49 4.60 1k4sA1 SER 394 HB2 0.03 0.07 -0.02 -0.04 3.95 3.99 1k4sA1 SER 394 HB3 0.07 -0.03 0.08 -0.04 3.93 4.02 1k4sA1 PRO 395 HA -0.79 0.06 0.28 -0.51 4.44 3.48 1k4sA1 PRO 395 HB2 -0.79 0.14 -0.34 -0.04 2.28 1.26 1k4sA1 PRO 395 HB3 -2.35 -0.08 -0.08 -0.04 2.02 -0.53 1k4sA1 PRO 395 HG2 -0.27 0.10 -0.01 -0.04 2.03 1.81 1k4sA1 PRO 395 HG3 -0.37 -0.11 0.07 -0.04 2.03 1.58 1k4sA1 PRO 395 HD2 0.01 0.02 0.20 -0.04 3.68 3.87 1k4sA1 PRO 395 HD3 0.13 0.18 0.19 -0.04 3.65 4.10 1k4sA1 PRO 396 HA -0.13 0.10 0.49 -0.51 4.44 4.40 1k4sA1 PRO 396 HB2 -0.33 -0.05 0.07 -0.04 2.28 1.92 1k4sA1 PRO 396 HB3 -0.19 0.02 0.08 -0.04 2.02 1.90 1k4sA1 PRO 396 HG2 -0.52 -0.03 0.05 -0.04 2.03 1.50 1k4sA1 PRO 396 HG3 -0.15 0.11 0.06 -0.04 2.03 2.01 1k4sA1 PRO 396 HD2 -0.75 0.00 0.11 -0.04 3.68 3.00 1k4sA1 PRO 396 HD3 -0.45 0.15 0.12 -0.04 3.65 3.43 1k4sA1 PRO 397 HA -0.08 -0.04 0.40 -0.51 4.44 4.21 1k4sA1 PRO 397 HB2 -0.06 -0.01 0.08 -0.04 2.28 2.25 1k4sA1 PRO 397 HB3 -0.06 -0.00 0.05 -0.04 2.02 1.97 1k4sA1 PRO 397 HG2 -0.04 0.01 0.08 -0.04 2.03 2.05 1k4sA1 PRO 397 HG3 -0.04 0.04 0.11 -0.04 2.03 2.10 1k4sA1 PRO 397 HD2 -0.07 0.07 0.21 -0.04 3.68 3.85 1k4sA1 PRO 397 HD3 -0.06 0.25 0.21 -0.04 3.65 4.00 1k4sA1 GLY 398 H -0.10 0.13 0.07 -0.55 8.43 7.99 1k4sA1 GLY 398 HA2 -0.12 -0.05 0.40 -0.51 4.01 3.73 1k4sA1 GLY 398 HA3 -0.21 0.06 0.59 -0.51 4.01 3.94 1k4sA1 HIS 399 H -0.18 0.53 -0.37 -0.55 8.41 7.85 1k4sA1 HIS 399 HA -0.13 -0.04 0.38 -0.75 4.63 4.09 1k4sA1 HIS 399 HB2 -0.32 0.38 -0.00 -0.04 3.26 3.28 1k4sA1 HIS 399 HB3 -0.26 -0.07 0.01 -0.04 3.20 2.84 1k4sA1 HIS 399 HD2 -0.21 0.13 0.01 -0.04 6.97 6.86 1k4sA1 HIS 399 HE1 -0.06 -0.04 0.03 -0.04 7.75 7.63 1k4sA1 LYS 400 H -0.00 0.14 0.15 -0.55 8.42 8.15 1k4sA1 LYS 400 HA -0.21 0.15 0.72 -0.75 4.32 4.22 1k4sA1 LYS 400 HB2 0.02 0.05 0.09 -0.04 1.87 2.00 1k4sA1 LYS 400 HB3 -0.03 0.02 -0.05 -0.04 1.79 1.69 1k4sA1 LYS 400 HG2 0.00 -0.06 0.01 -0.04 1.46 1.37 1k4sA1 LYS 400 HG3 0.04 -0.01 -0.07 -0.04 1.46 1.38 1k4sA1 LYS 400 HD2 0.04 -0.06 0.00 -0.04 1.69 1.63 1k4sA1 LYS 400 HD3 0.06 0.15 0.01 -0.04 1.68 1.85 1k4sA1 LYS 400 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 1k4sA1 LYS 400 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 1k4sA1 TRP 401 H 0.01 0.07 0.08 -0.55 7.97 7.58 1k4sA1 TRP 401 HA 0.08 0.25 0.64 -0.75 4.62 4.83 1k4sA1 TRP 401 HB2 0.06 -0.06 -0.07 -0.04 3.23 3.12 1k4sA1 TRP 401 HB3 0.09 0.10 0.08 -0.04 3.23 3.45 1k4sA1 TRP 401 HD1 0.06 -0.04 0.00 -0.04 7.22 7.20 1k4sA1 TRP 401 HE1 0.06 0.51 -0.03 -0.04 10.20 10.70 1k4sA1 TRP 401 HE3 0.14 0.15 0.15 -0.04 7.59 7.99 1k4sA1 TRP 401 HZ2 0.11 0.07 -0.32 -0.04 7.44 7.26 1k4sA1 TRP 401 HZ3 0.39 -0.06 -0.03 -0.04 7.13 7.39 1k4sA1 TRP 401 HH2 0.26 0.04 -0.04 -0.04 7.19 7.41 1k4sA1 LYS 402 H 0.39 0.48 0.36 -0.55 8.42 9.09 1k4sA1 LYS 402 HA 0.15 0.05 0.58 -0.75 4.32 4.35 1k4sA1 LYS 402 HB2 0.17 -0.19 -0.48 -0.04 1.87 1.33 1k4sA1 LYS 402 HB3 0.16 0.01 -0.08 -0.04 1.79 1.84 1k4sA1 LYS 402 HG2 0.09 0.04 0.08 -0.04 1.46 1.64 1k4sA1 LYS 402 HG3 0.09 -0.07 -0.07 -0.04 1.46 1.38 1k4sA1 LYS 402 HD2 0.06 -0.07 -0.10 -0.04 1.69 1.54 1k4sA1 LYS 402 HD3 0.09 -0.03 -0.23 -0.04 1.68 1.47 1k4sA1 LYS 402 HE2 0.09 0.08 -0.28 -0.04 2.99 2.84 1k4sA1 LYS 402 HE3 0.06 -0.03 -0.05 -0.04 2.99 2.93 1k4sA1 GLU 403 H 0.18 0.53 0.35 -0.55 8.60 9.11 1k4sA1 GLU 403 HA 0.12 0.15 0.68 -0.75 4.29 4.48 1k4sA1 GLU 403 HB2 0.09 0.09 -0.29 -0.04 2.09 1.93 1k4sA1 GLU 403 HB3 0.09 -0.05 -0.07 -0.04 1.99 1.92 1k4sA1 GLU 403 HG2 0.06 -0.03 0.10 -0.04 2.34 2.43 1k4sA1 GLU 403 HG3 0.06 -0.01 -0.04 -0.04 2.34 2.31 1k4sA1 VAL 404 H 0.05 0.27 0.16 -0.55 8.24 8.18 1k4sA1 VAL 404 HA -0.06 0.24 0.99 -0.75 4.13 4.55 1k4sA1 VAL 404 HB 0.02 -0.03 0.11 -0.04 2.12 2.18 1k4sA1 VAL 404 HG13 -0.14 -0.01 -0.03 -0.04 0.97 0.74 1k4sA1 VAL 404 HG23 0.04 -0.00 -0.19 -0.04 0.95 0.75 1k4sA1 ARG 405 H -0.15 0.80 0.38 -0.55 8.46 8.94 1k4sA1 ARG 405 HA -0.32 0.17 0.79 -0.75 4.34 4.21 1k4sA1 ARG 405 HB2 -0.04 -0.12 0.06 -0.04 1.90 1.76 1k4sA1 ARG 405 HB3 -0.02 0.08 -0.11 -0.04 1.80 1.71 1k4sA1 ARG 405 HG2 0.07 0.02 -0.17 -0.04 1.67 1.55 1k4sA1 ARG 405 HG3 -0.01 -0.02 -0.19 -0.04 1.67 1.41 1k4sA1 ARG 405 HD2 0.08 -0.05 -0.12 -0.04 3.22 3.09 1k4sA1 ARG 405 HD3 0.08 0.02 -0.11 -0.04 3.22 3.17 1k4sA1 HIS 406 H -0.06 0.22 0.01 -0.55 8.41 8.03 1k4sA1 HIS 406 HA 0.05 0.22 0.77 -0.75 4.63 4.91 1k4sA1 HIS 406 HB2 0.04 0.06 0.23 -0.04 3.26 3.55 1k4sA1 HIS 406 HB3 0.12 0.08 -0.01 -0.04 3.20 3.35 1k4sA1 HIS 406 HD2 0.03 0.10 0.03 -0.04 6.97 7.09 1k4sA1 HIS 406 HE1 -0.01 0.15 -0.11 -0.04 7.75 7.75 1k4sA1 ASP 407 H -0.07 0.27 -0.16 -0.55 8.40 7.89 1k4sA1 ASP 407 HA -0.08 0.19 0.89 -0.75 4.63 4.88 1k4sA1 ASP 407 HB2 -0.00 0.00 -0.01 -0.04 2.71 2.67 1k4sA1 ASP 407 HB3 -0.06 0.06 0.11 -0.04 2.70 2.78 1k4sA1 ASN 408 H -0.35 0.33 -0.05 -0.55 8.53 7.91 1k4sA1 ASN 408 HA -1.65 0.21 0.47 -0.75 4.76 3.04 1k4sA1 ASN 408 HB2 -1.74 0.04 0.23 -0.04 2.88 1.37 1k4sA1 ASN 408 HB3 -1.36 0.03 0.03 -0.04 2.79 1.45 1k4sA1 ASN 408 HD21 -0.17 -0.04 0.04 -0.04 7.03 6.82 1k4sA1 ASN 408 HD22 -0.28 0.18 0.16 -0.04 7.74 7.76 1k4sA1 LYS 409 H -0.28 -0.08 -1.07 -0.55 8.42 6.44 1k4sA1 LYS 409 HA -0.24 0.37 0.69 -0.75 4.32 4.39 1k4sA1 LYS 409 HB2 -0.09 -0.04 -0.06 -0.04 1.87 1.64 1k4sA1 LYS 409 HB3 -0.09 0.02 0.09 -0.04 1.79 1.77 1k4sA1 LYS 409 HG2 -0.16 -0.12 -0.09 -0.04 1.46 1.05 1k4sA1 LYS 409 HG3 -0.08 0.00 -0.04 -0.04 1.46 1.30 1k4sA1 LYS 409 HD2 -0.19 0.07 -0.32 -0.04 1.69 1.21 1k4sA1 LYS 409 HD3 -0.11 -0.00 -0.11 -0.04 1.68 1.41 1k4sA1 LYS 409 HE2 -0.06 -0.02 -0.05 -0.04 2.99 2.82 1k4sA1 LYS 409 HE3 -0.08 0.04 -0.07 -0.04 2.99 2.83 1k4sA1 VAL 410 H -0.27 0.30 -0.29 -0.55 8.24 7.42 1k4sA1 VAL 410 HA -0.03 0.16 0.62 -0.75 4.13 4.12 1k4sA1 VAL 410 HB -0.19 0.08 -0.18 -0.04 2.12 1.79 1k4sA1 VAL 410 HG13 0.28 -0.06 0.06 -0.04 0.97 1.21 1k4sA1 VAL 410 HG23 0.08 0.07 -0.27 -0.04 0.95 0.79 1k4sA1 THR 411 H 0.08 0.05 0.05 -0.55 8.28 7.92 1k4sA1 THR 411 HA 0.10 0.14 0.51 -0.75 4.39 4.39 1k4sA1 THR 411 HB 0.07 -0.09 0.17 -0.04 4.32 4.42 1k4sA1 THR 411 HG23 0.02 -0.00 -0.11 -0.04 1.22 1.08 1k4sA1 TRP 412 H 0.30 0.01 0.05 -0.55 7.97 7.78 1k4sA1 TRP 412 HA -0.06 -0.03 0.48 -0.75 4.62 4.26 1k4sA1 TRP 412 HB2 0.08 0.10 -0.04 -0.04 3.23 3.33 1k4sA1 TRP 412 HB3 -0.13 -0.06 -0.02 -0.04 3.23 2.98 1k4sA1 TRP 412 HD1 -0.18 -0.12 -0.03 -0.04 7.22 6.84 1k4sA1 TRP 412 HE1 0.04 -0.00 -0.12 -0.04 10.20 10.08 1k4sA1 TRP 412 HE3 0.06 -0.07 -0.65 -0.04 7.59 6.88 1k4sA1 TRP 412 HZ2 0.07 -0.03 -0.15 -0.04 7.44 7.30 1k4sA1 TRP 412 HZ3 0.01 0.21 -0.26 -0.04 7.13 7.04 1k4sA1 TRP 412 HH2 0.03 -0.01 -0.24 -0.04 7.19 6.92 1k4sA1 LEU 413 H 0.01 0.37 0.38 -0.55 8.37 8.59 1k4sA1 LEU 413 HA -0.35 0.29 0.80 -0.75 4.35 4.33 1k4sA1 LEU 413 HB2 -1.23 -0.05 0.03 -0.04 1.64 0.35 1k4sA1 LEU 413 HB3 -0.53 0.07 0.11 -0.04 1.64 1.24 1k4sA1 LEU 413 HG -0.18 -0.08 0.06 -0.04 1.64 1.41 1k4sA1 LEU 413 HD13 -0.13 0.02 -0.08 -0.04 0.93 0.70 1k4sA1 LEU 413 HD23 -0.21 -0.02 -0.11 -0.04 0.89 0.50 1k4sA1 VAL 414 H 0.34 0.25 0.21 -0.55 8.24 8.49 1k4sA1 VAL 414 HA 0.44 0.33 0.82 -0.75 4.13 4.96 1k4sA1 VAL 414 HB 0.00 -0.08 -0.17 -0.04 2.12 1.83 1k4sA1 VAL 414 HG13 0.13 -0.03 -0.19 -0.04 0.97 0.84 1k4sA1 VAL 414 HG23 0.00 0.08 0.08 -0.04 0.95 1.08 1k4sA1 SER 415 H 0.22 0.55 0.36 -0.55 8.46 9.05 1k4sA1 SER 415 HA -0.05 0.01 0.64 -0.75 4.49 4.33 1k4sA1 SER 415 HB2 -1.11 0.41 0.33 -0.04 3.95 3.53 1k4sA1 SER 415 HB3 -0.75 -0.06 -0.23 -0.04 3.93 2.85 1k4sA1 TRP 416 H -0.56 0.58 0.33 -0.55 7.97 7.78 1k4sA1 TRP 416 HA -0.19 0.16 0.73 -0.75 4.62 4.57 1k4sA1 TRP 416 HB2 -0.10 0.26 0.12 -0.04 3.23 3.47 1k4sA1 TRP 416 HB3 -0.12 -0.06 -0.34 -0.04 3.23 2.67 1k4sA1 TRP 416 HD1 -0.12 0.35 -0.51 -0.04 7.22 6.90 1k4sA1 TRP 416 HE1 -0.12 -0.07 -0.23 -0.04 10.20 9.74 1k4sA1 TRP 416 HE3 -0.15 -0.05 -0.26 -0.04 7.59 7.09 1k4sA1 TRP 416 HZ2 -0.11 0.03 -0.04 -0.04 7.44 7.27 1k4sA1 TRP 416 HZ3 -0.11 0.06 -0.16 -0.04 7.13 6.88 1k4sA1 TRP 416 HH2 -0.10 -0.05 0.02 -0.04 7.19 7.02 1k4sA1 THR 417 H 0.09 0.26 0.14 -0.55 8.28 8.22 1k4sA1 THR 417 HA -0.42 0.02 0.71 -0.75 4.39 3.94 1k4sA1 THR 417 HB -0.16 -0.05 -0.15 -0.04 4.32 3.92 1k4sA1 THR 417 HG23 0.01 -0.01 0.06 -0.04 1.22 1.24 1k4sA1 GLU 418 H -0.40 0.70 0.37 -0.55 8.60 8.73 1k4sA1 GLU 418 HA 0.25 0.04 0.48 -0.75 4.29 4.31 1k4sA1 GLU 418 HB2 -0.05 0.02 0.05 -0.04 2.09 2.07 1k4sA1 GLU 418 HB3 -0.27 0.19 0.08 -0.04 1.99 1.95 1k4sA1 GLU 418 HG2 -0.12 -0.15 -0.12 -0.04 2.34 1.92 1k4sA1 GLU 418 HG3 -0.19 0.06 -0.05 -0.04 2.34 2.11 1k4sA1 ASN 419 H 0.03 0.11 0.11 -0.55 8.53 8.23 1k4sA1 ASN 419 HA -0.03 0.19 0.49 -0.75 4.76 4.66 1k4sA1 ASN 419 HB2 -0.03 0.06 0.01 -0.04 2.88 2.88 1k4sA1 ASN 419 HB3 0.00 0.03 0.05 -0.04 2.79 2.83 1k4sA1 ASN 419 HD21 -0.02 -0.08 -0.33 -0.04 7.03 6.56 1k4sA1 ASN 419 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.69 1k4sA1 ILE 420 H -0.13 0.06 0.04 -0.55 8.25 7.67 1k4sA1 ILE 420 HA -0.13 0.14 0.29 -0.75 4.18 3.72 1k4sA1 ILE 420 HB -0.48 -0.19 0.07 -0.04 1.89 1.26 1k4sA1 ILE 420 HG12 -0.21 -0.14 0.11 -0.04 1.49 1.21 1k4sA1 ILE 420 HG13 -0.45 -0.01 -0.02 -0.04 1.21 0.68 1k4sA1 ILE 420 HG23 -0.46 0.03 -0.15 -0.04 0.93 0.30 1k4sA1 ILE 420 HD13 -0.11 0.01 -0.04 -0.04 0.88 0.69 1k4sA1 GLN 421 H -0.24 0.03 -0.11 -0.55 8.47 7.60 1k4sA1 GLN 421 HA -0.08 0.18 0.64 -0.75 4.36 4.34 1k4sA1 GLN 421 HB2 -0.15 -0.06 -0.07 -0.04 2.15 1.82 1k4sA1 GLN 421 HB3 -0.08 0.02 0.07 -0.04 2.02 1.99 1k4sA1 GLN 421 HG2 -0.38 -0.08 -0.04 -0.04 2.40 1.86 1k4sA1 GLN 421 HG3 -0.11 -0.01 -0.03 -0.04 2.39 2.20 1k4sA1 GLN 421 HE21 0.33 0.28 0.04 -0.04 6.97 7.58 1k4sA1 GLN 421 HE22 0.17 -0.08 -0.01 -0.04 7.69 7.72 1k4sA1 GLY 422 H -0.11 0.18 -0.89 -0.55 8.43 7.06 1k4sA1 GLY 422 HA2 -0.08 0.23 0.33 -0.51 4.01 3.98 1k4sA1 GLY 422 HA3 -0.07 -0.03 0.33 -0.51 4.01 3.74 1k4sA1 SER 423 H -0.16 -0.06 -0.34 -0.55 8.46 7.36 1k4sA1 SER 423 HA -0.15 0.22 0.92 -0.75 4.49 4.73 1k4sA1 SER 423 HB2 -0.19 -0.07 -0.10 -0.04 3.95 3.55 1k4sA1 SER 423 HB3 -0.15 0.00 0.04 -0.04 3.93 3.78 1k4sA1 ILE 424 H -0.24 0.12 0.13 -0.55 8.25 7.71 1k4sA1 ILE 424 HA -0.54 0.06 0.57 -0.75 4.18 3.51 1k4sA1 ILE 424 HB -0.42 -0.04 0.05 -0.04 1.89 1.43 1k4sA1 ILE 424 HG12 -0.33 0.01 -0.12 -0.04 1.49 1.01 1k4sA1 ILE 424 HG13 -0.23 -0.01 0.01 -0.04 1.21 0.93 1k4sA1 ILE 424 HG23 -1.37 -0.01 -0.18 -0.04 0.93 -0.67 1k4sA1 ILE 424 HD13 -0.22 0.00 -0.06 -0.04 0.88 0.56 1k4sA1 LYS 425 H -1.10 1.08 0.56 -0.55 8.42 8.40 1k4sA1 LYS 425 HA -0.62 0.12 0.84 -0.75 4.32 3.90 1k4sA1 LYS 425 HB2 -3.07 -0.02 0.07 -0.04 1.87 -1.19 1k4sA1 LYS 425 HB3 -1.30 -0.01 0.13 -0.04 1.79 0.57 1k4sA1 LYS 425 HG2 -0.79 -0.02 -0.48 -0.04 1.46 0.14 1k4sA1 LYS 425 HG3 -1.54 -0.01 -0.09 -0.04 1.46 -0.22 1k4sA1 LYS 425 HD2 -0.25 -0.08 -0.04 -0.04 1.69 1.28 1k4sA1 LYS 425 HD3 -0.40 0.01 -0.01 -0.04 1.68 1.24 1k4sA1 LYS 425 HE2 -0.35 0.02 0.06 -0.04 2.99 2.68 1k4sA1 LYS 425 HE3 -0.31 0.05 -0.06 -0.04 2.99 2.63 1k4sA1 TYR 426 H -0.24 0.27 0.23 -0.55 8.29 8.01 1k4sA1 TYR 426 HA -0.24 0.16 0.95 -0.75 4.56 4.68 1k4sA1 TYR 426 HB2 -0.13 -0.07 -0.15 -0.04 3.06 2.67 1k4sA1 TYR 426 HB3 -0.09 0.04 0.02 -0.04 2.98 2.91 1k4sA1 TYR 426 HD2 -1.12 0.01 -0.17 -0.04 7.15 5.82 1k4sA1 TYR 426 HE2 -0.64 0.02 -0.15 -0.04 6.85 6.05 1k4sA1 ILE 427 H 0.23 0.97 0.41 -0.55 8.25 9.31 1k4sA1 ILE 427 HA 0.07 0.19 0.95 -0.75 4.18 4.64 1k4sA1 ILE 427 HB 0.08 -0.14 0.18 -0.04 1.89 1.97 1k4sA1 ILE 427 HG12 0.14 0.12 -0.11 -0.04 1.49 1.60 1k4sA1 ILE 427 HG13 0.20 -0.07 -0.17 -0.04 1.21 1.13 1k4sA1 ILE 427 HG23 0.02 0.03 -0.11 -0.04 0.93 0.83 1k4sA1 ILE 427 HD13 0.09 0.00 -0.09 -0.04 0.88 0.84 1k4sA1 MET 428 H 0.03 0.27 0.23 -0.55 8.47 8.44 1k4sA1 MET 428 HA 0.04 0.09 0.87 -0.75 4.52 4.76 1k4sA1 MET 428 HB2 -0.00 0.13 0.00 -0.04 2.15 2.24 1k4sA1 MET 428 HB3 0.01 -0.06 0.07 -0.04 2.03 2.00 1k4sA1 MET 428 HG2 0.12 -0.16 -0.03 -0.04 2.63 2.52 1k4sA1 MET 428 HG3 0.09 -0.03 -0.45 -0.04 2.56 2.13 1k4sA1 MET 428 HE3 -0.10 -0.03 -0.01 -0.04 2.10 1.92 1k4sA1 LEU 429 H -0.03 0.09 0.05 -0.55 8.37 7.93 1k4sA1 LEU 429 HA -0.04 0.03 0.41 -0.75 4.35 3.99 1k4sA1 LEU 429 HB2 -0.04 -0.02 0.04 -0.04 1.64 1.58 1k4sA1 LEU 429 HB3 -0.02 -0.10 0.21 -0.04 1.64 1.69 1k4sA1 LEU 429 HG -0.08 0.01 -0.00 -0.04 1.64 1.53 1k4sA1 LEU 429 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.80 1k4sA1 LEU 429 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.62 1k4sA1 ASN 430 H -0.01 0.22 0.23 -0.55 8.53 8.42 1k4sA1 ASN 430 HA -0.02 0.24 0.64 -0.75 4.76 4.87 1k4sA1 ASN 430 HB2 0.02 0.32 0.15 -0.04 2.88 3.33 1k4sA1 ASN 430 HB3 0.03 -0.25 0.05 -0.04 2.79 2.59 1k4sA1 ASN 430 HD21 -0.01 0.05 0.00 -0.04 7.03 7.03 1k4sA1 ASN 430 HD22 0.03 -0.12 0.01 -0.04 7.74 7.63 1k4sA1 PRO 431 HA 0.01 0.12 0.45 -0.51 4.44 4.51 1k4sA1 PRO 431 HB2 0.01 -0.03 0.08 -0.04 2.28 2.30 1k4sA1 PRO 431 HB3 0.04 0.11 0.06 -0.04 2.02 2.19 1k4sA1 PRO 431 HG2 -0.01 0.05 0.09 -0.04 2.03 2.12 1k4sA1 PRO 431 HG3 0.01 0.07 0.06 -0.04 2.03 2.12 1k4sA1 PRO 431 HD2 -0.00 0.09 0.23 -0.04 3.68 3.95 1k4sA1 PRO 431 HD3 -0.01 0.22 0.20 -0.04 3.65 4.01 1k4sA1 SER 432 H 0.05 0.07 -0.11 -0.55 8.46 7.93 1k4sA1 SER 432 HA 0.18 0.23 0.37 -0.75 4.49 4.52 1k4sA1 SER 432 HB2 0.19 0.05 0.02 -0.04 3.95 4.17 1k4sA1 SER 432 HB3 0.11 -0.02 -0.09 -0.04 3.93 3.89 1k4sA1 SER 433 H 0.02 0.03 -0.78 -0.55 8.46 7.18 1k4sA1 SER 433 HA 0.04 -0.02 0.32 -0.75 4.49 4.08 1k4sA1 SER 433 HB2 -0.07 0.08 0.02 -0.04 3.95 3.94 1k4sA1 SER 433 HB3 -0.04 -0.12 0.04 -0.04 3.93 3.77 1k4sA1 ARG 434 H -0.14 0.10 0.15 -0.55 8.46 8.02 1k4sA1 ARG 434 HA -2.19 0.14 0.35 -0.75 4.34 1.88 1k4sA1 ARG 434 HB2 -0.23 0.01 0.12 -0.04 1.90 1.76 1k4sA1 ARG 434 HB3 -0.09 -0.11 0.18 -0.04 1.80 1.74 1k4sA1 ARG 434 HG2 -0.52 -0.03 -0.59 -0.04 1.67 0.48 1k4sA1 ARG 434 HG3 -0.09 0.06 -0.07 -0.04 1.67 1.53 1k4sA1 ARG 434 HD2 0.21 0.10 -0.04 -0.04 3.22 3.45 1k4sA1 ARG 434 HD3 0.27 -0.02 -0.00 -0.04 3.22 3.42 1k4sA1 ILE 435 H -0.18 0.08 -0.03 -0.55 8.25 7.58 1k4sA1 ILE 435 HA -0.15 0.10 0.38 -0.75 4.18 3.75 1k4sA1 ILE 435 HB -0.02 0.11 0.09 -0.04 1.89 2.03 1k4sA1 ILE 435 HG12 0.00 -0.01 -0.06 -0.04 1.49 1.38 1k4sA1 ILE 435 HG13 -0.05 0.03 -0.32 -0.04 1.21 0.83 1k4sA1 ILE 435 HG23 -0.07 -0.06 -0.01 -0.04 0.93 0.75 1k4sA1 ILE 435 HD13 -0.03 0.01 -0.06 -0.04 0.88 0.76 1k4sA1 LYS 436 H -0.14 0.05 -0.37 -0.55 8.42 7.41 1k4sA1 LYS 436 HA -0.07 -0.04 0.19 -0.75 4.32 3.64 1k4sA1 LYS 436 HB2 -0.06 -0.13 -0.08 -0.04 1.87 1.56 1k4sA1 LYS 436 HB3 -0.06 0.24 0.06 -0.04 1.79 1.99 1k4sA1 LYS 436 HG2 -0.02 -0.01 -0.34 -0.04 1.46 1.05 1k4sA1 LYS 436 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 1k4sA1 LYS 436 HD2 -0.03 -0.03 -0.06 -0.04 1.69 1.52 1k4sA1 LYS 436 HD3 -0.03 -0.09 -0.16 -0.04 1.68 1.36 1k4sA1 LYS 436 HE2 -0.02 0.06 -0.08 -0.04 2.99 2.91 1k4sA1 LYS 436 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1k4sA1 GLY 437 H -0.43 0.35 -0.46 -0.55 8.43 7.35 1k4sA1 GLY 437 HA2 -0.08 0.07 0.55 -0.51 4.01 4.03 1k4sA1 GLY 437 HA3 -0.52 0.07 0.33 -0.51 4.01 3.38 1k4sA1 GLU 438 H -0.98 0.60 0.17 -0.55 8.60 7.85 1k4sA1 GLU 438 HA 0.37 -0.03 0.33 -0.75 4.29 4.21 1k4sA1 GLU 438 HB2 -0.30 0.00 0.07 -0.04 2.09 1.82 1k4sA1 GLU 438 HB3 -0.02 0.04 0.06 -0.04 1.99 2.02 1k4sA1 GLU 438 HG2 0.42 -0.01 -0.07 -0.04 2.34 2.63 1k4sA1 GLU 438 HG3 0.36 -0.03 0.07 -0.04 2.34 2.69 1k4sA1 LYS 439 H -0.03 0.36 -0.37 -0.55 8.42 7.82 1k4sA1 LYS 439 HA 0.08 -0.00 0.29 -0.75 4.32 3.93 1k4sA1 LYS 439 HB2 -0.00 0.03 0.06 -0.04 1.87 1.91 1k4sA1 LYS 439 HB3 0.00 0.07 0.08 -0.04 1.79 1.91 1k4sA1 LYS 439 HG2 0.00 -0.00 -0.12 -0.04 1.46 1.30 1k4sA1 LYS 439 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.38 1k4sA1 LYS 439 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 1k4sA1 LYS 439 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.64 1k4sA1 LYS 439 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 1k4sA1 LYS 439 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.87 1k4sA1 ASP 440 H 0.06 0.32 -0.03 -0.55 8.40 8.20 1k4sA1 ASP 440 HA 0.09 -0.04 0.31 -0.75 4.63 4.23 1k4sA1 ASP 440 HB2 0.14 0.02 0.21 -0.04 2.71 3.04 1k4sA1 ASP 440 HB3 0.22 0.13 0.24 -0.04 2.70 3.24 1k4sA1 TRP 441 H 0.22 0.88 -0.16 -0.55 7.97 8.36 1k4sA1 TRP 441 HA 0.19 -0.03 0.41 -0.75 4.62 4.44 1k4sA1 TRP 441 HB2 -1.14 -0.05 -0.02 -0.04 3.23 1.98 1k4sA1 TRP 441 HB3 -0.11 0.04 0.05 -0.04 3.23 3.18 1k4sA1 TRP 441 HD1 0.30 -0.04 -0.03 -0.04 7.22 7.42 1k4sA1 TRP 441 HE1 0.11 0.01 -0.06 -0.04 10.20 10.22 1k4sA1 TRP 441 HE3 0.10 0.23 0.17 -0.04 7.59 8.05 1k4sA1 TRP 441 HZ2 0.09 0.00 -0.04 -0.04 7.44 7.45 1k4sA1 TRP 441 HZ3 0.11 -0.02 0.01 -0.04 7.13 7.18 1k4sA1 TRP 441 HH2 0.09 -0.01 -0.01 -0.04 7.19 7.23 1k4sA1 GLN 442 H 0.23 1.01 0.12 -0.55 8.47 9.27 1k4sA1 GLN 442 HA -1.01 -0.03 0.50 -0.75 4.36 3.06 1k4sA1 GLN 442 HB2 -0.30 -0.08 0.12 -0.04 2.15 1.85 1k4sA1 GLN 442 HB3 -0.47 -0.03 0.12 -0.04 2.02 1.60 1k4sA1 GLN 442 HG2 0.16 -0.12 -0.05 -0.04 2.40 2.36 1k4sA1 GLN 442 HG3 0.10 0.39 0.27 -0.04 2.39 3.11 1k4sA1 GLN 442 HE21 -0.02 -0.04 -0.06 -0.04 6.97 6.81 1k4sA1 GLN 442 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.62 1k4sA1 LYS 443 H 0.00 0.41 -0.60 -0.55 8.42 7.68 1k4sA1 LYS 443 HA -0.10 -0.05 0.40 -0.75 4.32 3.81 1k4sA1 LYS 443 HB2 -0.05 -0.04 -0.03 -0.04 1.87 1.70 1k4sA1 LYS 443 HB3 -0.09 0.42 0.27 -0.04 1.79 2.34 1k4sA1 LYS 443 HG2 -0.22 -0.11 0.01 -0.04 1.46 1.10 1k4sA1 LYS 443 HG3 -0.14 -0.07 -0.01 -0.04 1.46 1.19 1k4sA1 LYS 443 HD2 -1.15 0.05 -0.20 -0.04 1.69 0.34 1k4sA1 LYS 443 HD3 -0.46 -0.05 -0.08 -0.04 1.68 1.05 1k4sA1 LYS 443 HE2 -0.11 -0.07 -0.01 -0.04 2.99 2.77 1k4sA1 LYS 443 HE3 -0.06 -0.02 0.05 -0.04 2.99 2.92 1k4sA1 TYR 444 H 0.15 0.53 -0.11 -0.55 8.29 8.30 1k4sA1 TYR 444 HA 0.10 0.04 0.60 -0.75 4.56 4.54 1k4sA1 TYR 444 HB2 0.09 0.16 0.17 -0.04 3.06 3.43 1k4sA1 TYR 444 HB3 0.19 -0.09 0.07 -0.04 2.98 3.11 1k4sA1 TYR 444 HD2 0.04 0.11 0.09 -0.04 7.15 7.35 1k4sA1 TYR 444 HE2 0.05 -0.00 -0.27 -0.04 6.85 6.59 1k4sA1 GLU 445 H -0.13 0.29 -0.19 -0.55 8.60 8.02 1k4sA1 GLU 445 HA -0.02 0.03 0.36 -0.75 4.29 3.90 1k4sA1 GLU 445 HB2 -0.40 0.13 0.24 -0.04 2.09 2.02 1k4sA1 GLU 445 HB3 -0.21 -0.02 0.01 -0.04 1.99 1.74 1k4sA1 GLU 445 HG2 -0.63 0.06 0.04 -0.04 2.34 1.77 1k4sA1 GLU 445 HG3 -0.50 -0.02 0.02 -0.04 2.34 1.80 1k4sA1 THR 446 H -0.07 0.35 -0.58 -0.55 8.28 7.42 1k4sA1 THR 446 HA -0.08 0.05 0.30 -0.75 4.39 3.90 1k4sA1 THR 446 HB -0.08 -0.02 0.11 -0.04 4.32 4.28 1k4sA1 THR 446 HG23 -0.09 -0.02 -0.02 -0.04 1.22 1.05 1k4sA1 ALA 447 H 0.03 0.33 0.02 -0.55 8.40 8.22 1k4sA1 ALA 447 HA -0.01 -0.04 0.37 -0.75 4.34 3.91 1k4sA1 ALA 447 HB3 0.33 0.03 0.07 -0.04 1.41 1.80 1k4sA1 ARG 448 H 0.16 0.68 -0.33 -0.55 8.46 8.42 1k4sA1 ARG 448 HA -0.84 0.02 0.28 -0.75 4.34 3.05 1k4sA1 ARG 448 HB2 0.10 0.13 0.08 -0.04 1.90 2.18 1k4sA1 ARG 448 HB3 -0.08 0.23 0.11 -0.04 1.80 2.02 1k4sA1 ARG 448 HG2 -0.12 -0.08 0.02 -0.04 1.67 1.44 1k4sA1 ARG 448 HG3 -0.51 0.34 0.12 -0.04 1.67 1.58 1k4sA1 ARG 448 HD2 0.43 -0.10 -0.02 -0.04 3.22 3.49 1k4sA1 ARG 448 HD3 0.19 -0.08 -0.07 -0.04 3.22 3.23 1k4sA1 ARG 449 H -0.09 0.51 -0.58 -0.55 8.46 7.75 1k4sA1 ARG 449 HA -0.12 0.09 0.78 -0.75 4.34 4.34 1k4sA1 ARG 449 HB2 -0.10 0.13 0.12 -0.04 1.90 2.01 1k4sA1 ARG 449 HB3 -0.09 -0.13 0.06 -0.04 1.80 1.60 1k4sA1 ARG 449 HG2 -0.08 -0.07 -0.05 -0.04 1.67 1.43 1k4sA1 ARG 449 HG3 -0.08 0.48 0.08 -0.04 1.67 2.10 1k4sA1 ARG 449 HD2 -0.06 -0.08 0.00 -0.04 3.22 3.04 1k4sA1 ARG 449 HD3 -0.06 -0.05 -0.03 -0.04 3.22 3.04 1k4sA1 LEU 450 H -0.16 0.40 0.09 -0.55 8.37 8.15 1k4sA1 LEU 450 HA -0.17 0.11 0.59 -0.75 4.35 4.13 1k4sA1 LEU 450 HB2 -0.28 -0.04 0.05 -0.04 1.64 1.33 1k4sA1 LEU 450 HB3 -0.33 0.04 0.09 -0.04 1.64 1.40 1k4sA1 LEU 450 HG -0.25 0.06 -0.15 -0.04 1.64 1.26 1k4sA1 LEU 450 HD13 -0.41 -0.03 -0.03 -0.04 0.93 0.42 1k4sA1 LEU 450 HD23 -0.66 -0.00 -0.24 -0.04 0.89 -0.06 1k4sA1 LYS 451 H -0.21 0.49 -0.32 -0.55 8.42 7.82 1k4sA1 LYS 451 HA -0.31 -0.05 0.15 -0.75 4.32 3.35 1k4sA1 LYS 451 HB2 -0.02 0.08 0.00 -0.04 1.87 1.89 1k4sA1 LYS 451 HB3 -0.16 0.25 -0.01 -0.04 1.79 1.84 1k4sA1 LYS 451 HG2 0.13 -0.08 -0.05 -0.04 1.46 1.41 1k4sA1 LYS 451 HG3 0.10 -0.05 -0.05 -0.04 1.46 1.41 1k4sA1 LYS 451 HD2 -0.07 -0.05 -0.26 -0.04 1.69 1.27 1k4sA1 LYS 451 HD3 -0.05 -0.09 -0.09 -0.04 1.68 1.41 1k4sA1 LYS 451 HE2 -0.38 -0.02 -0.01 -0.04 2.99 2.54 1k4sA1 LYS 451 HE3 -0.27 0.41 0.11 -0.04 2.99 3.20 1k4sA1 LYS 452 H -0.12 0.21 -0.57 -0.55 8.42 7.40 1k4sA1 LYS 452 HA -0.05 0.06 0.59 -0.75 4.32 4.17 1k4sA1 LYS 452 HB2 -0.07 -0.07 0.18 -0.04 1.87 1.87 1k4sA1 LYS 452 HB3 -0.05 -0.06 0.08 -0.04 1.79 1.72 1k4sA1 LYS 452 HG2 -0.08 0.00 0.00 -0.04 1.46 1.35 1k4sA1 LYS 452 HG3 -0.10 0.13 0.10 -0.04 1.46 1.55 1k4sA1 LYS 452 HD2 -0.06 -0.02 0.07 -0.04 1.69 1.64 1k4sA1 LYS 452 HD3 -0.05 -0.06 0.04 -0.04 1.68 1.56 1k4sA1 LYS 452 HE2 -0.08 0.08 0.05 -0.04 2.99 2.99 1k4sA1 LYS 452 HE3 -0.06 -0.06 0.03 -0.04 2.99 2.86 1k4sA1 CYS 453 H -0.09 0.28 0.03 -0.55 8.50 8.18 1k4sA1 CYS 453 HA -0.06 -0.10 0.45 -0.75 4.58 4.11 1k4sA1 CYS 453 HB2 -0.07 -0.04 0.18 -0.04 2.97 3.01 1k4sA1 CYS 453 HB3 -0.09 0.17 0.30 -0.04 2.97 3.31 1k4sA1 VAL 454 H -0.06 0.30 0.35 -0.55 8.24 8.27 1k4sA1 VAL 454 HA -0.03 0.11 0.78 -0.75 4.13 4.24 1k4sA1 VAL 454 HB -0.17 0.22 -0.31 -0.04 2.12 1.82 1k4sA1 VAL 454 HG13 -0.06 0.01 -0.15 -0.04 0.97 0.73 1k4sA1 VAL 454 HG23 0.05 -0.04 -0.20 -0.04 0.95 0.73 1k4sA1 ASP 455 H -0.03 0.38 0.23 -0.55 8.40 8.43 1k4sA1 ASP 455 HA -0.04 0.08 0.40 -0.75 4.63 4.31 1k4sA1 ASP 455 HB2 -0.04 -0.02 0.18 -0.04 2.71 2.79 1k4sA1 ASP 455 HB3 -0.04 0.01 0.10 -0.04 2.70 2.73 1k4sA1 LYS 456 H -0.06 0.10 -0.20 -0.55 8.42 7.70 1k4sA1 LYS 456 HA -0.08 0.05 0.29 -0.75 4.32 3.83 1k4sA1 LYS 456 HB2 -0.05 0.03 0.07 -0.04 1.87 1.88 1k4sA1 LYS 456 HB3 -0.06 -0.04 0.01 -0.04 1.79 1.66 1k4sA1 LYS 456 HG2 -0.05 0.06 -0.04 -0.04 1.46 1.39 1k4sA1 LYS 456 HG3 -0.06 0.04 -0.28 -0.04 1.46 1.12 1k4sA1 LYS 456 HD2 -0.07 -0.06 -0.05 -0.04 1.69 1.47 1k4sA1 LYS 456 HD3 -0.06 -0.02 0.02 -0.04 1.68 1.58 1k4sA1 LYS 456 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.87 1k4sA1 LYS 456 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.91 1k4sA1 ILE 457 H -0.06 0.06 -0.33 -0.55 8.25 7.37 1k4sA1 ILE 457 HA -0.06 -0.01 0.26 -0.75 4.18 3.61 1k4sA1 ILE 457 HB 0.02 0.18 0.14 -0.04 1.89 2.19 1k4sA1 ILE 457 HG12 -0.04 -0.04 -0.01 -0.04 1.49 1.36 1k4sA1 ILE 457 HG13 -0.04 -0.08 -0.17 -0.04 1.21 0.89 1k4sA1 ILE 457 HG23 0.12 -0.02 -0.11 -0.04 0.93 0.88 1k4sA1 ILE 457 HD13 0.01 0.01 0.05 -0.04 0.88 0.91 1k4sA1 ARG 458 H -0.15 0.75 -0.25 -0.55 8.46 8.26 1k4sA1 ARG 458 HA -1.07 -0.04 0.35 -0.75 4.34 2.84 1k4sA1 ARG 458 HB2 -0.21 0.17 0.20 -0.04 1.90 2.02 1k4sA1 ARG 458 HB3 -0.41 -0.07 0.04 -0.04 1.80 1.31 1k4sA1 ARG 458 HG2 -0.10 -0.05 -0.02 -0.04 1.67 1.47 1k4sA1 ARG 458 HG3 -0.05 0.12 -0.07 -0.04 1.67 1.63 1k4sA1 ARG 458 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 1k4sA1 ARG 458 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 1k4sA1 ASN 459 H -0.24 0.61 0.02 -0.55 8.53 8.37 1k4sA1 ASN 459 HA -0.29 -0.05 0.27 -0.75 4.76 3.94 1k4sA1 ASN 459 HB2 -0.14 0.06 0.13 -0.04 2.88 2.89 1k4sA1 ASN 459 HB3 -0.14 -0.07 0.06 -0.04 2.79 2.59 1k4sA1 ASN 459 HD21 -0.10 -0.06 -0.00 -0.04 7.03 6.83 1k4sA1 ASN 459 HD22 -0.16 -0.10 0.06 -0.04 7.74 7.50 1k4sA1 GLN 460 H -0.18 0.58 -0.21 -0.55 8.47 8.11 1k4sA1 GLN 460 HA -0.10 -0.05 0.34 -0.75 4.36 3.80 1k4sA1 GLN 460 HB2 -0.06 0.28 0.21 -0.04 2.15 2.54 1k4sA1 GLN 460 HB3 0.00 -0.07 0.06 -0.04 2.02 1.97 1k4sA1 GLN 460 HG2 -0.04 -0.06 0.00 -0.04 2.40 2.27 1k4sA1 GLN 460 HG3 -0.08 0.01 0.01 -0.04 2.39 2.29 1k4sA1 GLN 460 HE21 -0.04 0.04 -0.05 -0.04 6.97 6.87 1k4sA1 GLN 460 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.57 1k4sA1 TYR 461 H -0.17 0.56 0.03 -0.55 8.29 8.16 1k4sA1 TYR 461 HA -0.16 -0.05 0.25 -0.75 4.56 3.84 1k4sA1 TYR 461 HB2 -0.02 -0.07 0.13 -0.04 3.06 3.05 1k4sA1 TYR 461 HB3 -0.02 -0.01 0.12 -0.04 2.98 3.03 1k4sA1 TYR 461 HD2 -0.49 -0.00 -0.30 -0.04 7.15 6.31 1k4sA1 TYR 461 HE2 0.10 -0.03 -0.05 -0.04 6.85 6.83 1k4sA1 ARG 462 H -0.80 0.72 -0.03 -0.55 8.46 7.79 1k4sA1 ARG 462 HA -3.25 -0.04 0.37 -0.75 4.34 0.66 1k4sA1 GLU 463 H -0.36 0.96 -0.05 -0.55 8.60 8.60 1k4sA1 GLU 463 HA -0.12 -0.06 0.32 -0.75 4.29 3.68 1k4sA1 ASP 464 H -0.16 0.85 0.06 -0.55 8.40 8.61 1k4sA1 ASP 464 HA 0.00 -0.10 0.25 -0.75 4.63 4.03 1k4sA1 ASP 464 HB2 -0.01 0.09 0.17 -0.04 2.71 2.92 1k4sA1 ASP 464 HB3 0.05 -0.02 0.02 -0.04 2.70 2.70 1k4sA1 TRP 465 H -0.08 0.52 -0.68 -0.55 7.97 7.17 1k4sA1 TRP 465 HA 0.00 -0.02 0.37 -0.75 4.62 4.22 1k4sA1 TRP 465 HB2 -0.01 0.23 0.12 -0.04 3.23 3.52 1k4sA1 TRP 465 HB3 -0.04 -0.15 0.01 -0.04 3.23 3.01 1k4sA1 TRP 465 HD1 -0.02 -0.03 -0.13 -0.04 7.22 7.00 1k4sA1 TRP 465 HE1 -0.20 0.02 -0.41 -0.04 10.20 9.57 1k4sA1 TRP 465 HE3 -0.05 0.01 0.03 -0.04 7.59 7.55 1k4sA1 TRP 465 HZ2 -0.32 0.01 -0.03 -0.04 7.44 7.07 1k4sA1 TRP 465 HZ3 -0.04 -0.05 0.03 -0.04 7.13 7.03 1k4sA1 TRP 465 HH2 -0.05 0.00 0.02 -0.04 7.19 7.13 1k4sA1 LYS 466 H 0.12 0.62 -0.24 -0.55 8.42 8.37 1k4sA1 LYS 466 HA 0.07 0.13 0.74 -0.75 4.32 4.51 1k4sA1 SER 467 H 0.08 0.51 -0.32 -0.55 8.46 8.19 1k4sA1 SER 467 HA 0.02 -0.02 0.28 -0.75 4.49 4.02 1k4sA1 SER 467 HB2 0.03 0.01 0.11 -0.04 3.95 4.05 1k4sA1 SER 467 HB3 0.05 0.15 -0.01 -0.04 3.93 4.07 1k4sA1 LYS 468 H 0.01 -0.01 0.16 -0.55 8.42 8.03 1k4sA1 LYS 468 HA 0.01 0.24 0.74 -0.75 4.32 4.56 1k4sA1 GLU 469 H 0.01 0.01 0.09 -0.55 8.60 8.16 1k4sA1 GLU 469 HA 0.01 0.10 0.57 -0.75 4.29 4.22 1k4sA1 GLU 469 HB2 -0.00 0.01 0.17 -0.04 2.09 2.22 1k4sA1 GLU 469 HB3 -0.00 -0.13 -0.04 -0.04 1.99 1.78 1k4sA1 GLU 469 HG2 0.00 0.04 0.05 -0.04 2.34 2.38 1k4sA1 GLU 469 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 1k4sA1 MET 470 H 0.03 0.20 0.20 -0.55 8.47 8.35 1k4sA1 MET 470 HA 0.09 0.17 0.31 -0.75 4.52 4.33 1k4sA1 MET 470 HB2 0.05 0.09 0.16 -0.04 2.15 2.41 1k4sA1 MET 470 HB3 0.04 -0.16 0.20 -0.04 2.03 2.07 1k4sA1 MET 470 HG2 0.07 0.02 -0.03 -0.04 2.63 2.65 1k4sA1 MET 470 HG3 0.11 0.00 -0.31 -0.04 2.56 2.33 1k4sA1 MET 470 HE3 0.08 0.02 -0.02 -0.04 2.10 2.14 1k4sA1 LYS 471 H 0.02 0.10 -0.01 -0.55 8.42 7.97 1k4sA1 LYS 471 HA -0.03 0.22 0.39 -0.75 4.32 4.14 1k4sA1 VAL 472 H -0.01 0.07 -0.54 -0.55 8.24 7.21 1k4sA1 VAL 472 HA -0.09 -0.02 0.35 -0.75 4.13 3.61 1k4sA1 VAL 472 HB 0.01 0.28 0.10 -0.04 2.12 2.47 1k4sA1 VAL 472 HG13 -0.03 0.01 -0.04 -0.04 0.97 0.87 1k4sA1 VAL 472 HG23 -0.04 -0.05 0.02 -0.04 0.95 0.84 1k4sA1 ARG 473 H 0.06 0.48 -0.13 -0.55 8.46 8.32 1k4sA1 ARG 473 HA 0.16 0.08 0.38 -0.75 4.34 4.20 1k4sA1 ARG 473 HB2 0.25 0.11 0.20 -0.04 1.90 2.42 1k4sA1 ARG 473 HB3 0.27 -0.04 -0.00 -0.04 1.80 1.98 1k4sA1 ARG 473 HG2 0.08 -0.01 -0.18 -0.04 1.67 1.51 1k4sA1 ARG 473 HG3 0.07 -0.01 -0.15 -0.04 1.67 1.54 1k4sA1 ARG 473 HD2 0.14 -0.01 0.01 -0.04 3.22 3.32 1k4sA1 ARG 473 HD3 0.12 0.19 -0.00 -0.04 3.22 3.48 1k4sA1 GLN 474 H 0.09 0.53 -0.02 -0.55 8.47 8.52 1k4sA1 GLN 474 HA -0.68 -0.01 0.21 -0.75 4.36 3.12 1k4sA1 GLN 474 HB2 -0.15 0.06 0.12 -0.04 2.15 2.14 1k4sA1 GLN 474 HB3 -0.27 0.01 -0.02 -0.04 2.02 1.70 1k4sA1 GLN 474 HG2 -0.02 -0.04 -0.04 -0.04 2.40 2.26 1k4sA1 GLN 474 HG3 0.04 -0.13 -0.39 -0.04 2.39 1.87 1k4sA1 GLN 474 HE21 0.03 -0.03 -0.32 -0.04 6.97 6.60 1k4sA1 GLN 474 HE22 0.04 -0.28 -0.14 -0.04 7.69 7.27 1k4sA1 ARG 475 H -0.15 0.70 -0.36 -0.55 8.46 8.10 1k4sA1 ARG 475 HA -0.29 -0.06 0.34 -0.75 4.34 3.57 1k4sA1 ARG 475 HB2 -0.16 0.02 0.08 -0.04 1.90 1.80 1k4sA1 ARG 475 HB3 -0.14 0.14 0.19 -0.04 1.80 1.95 1k4sA1 ARG 475 HG2 -0.07 -0.00 -0.19 -0.04 1.67 1.37 1k4sA1 ARG 475 HG3 -0.10 -0.10 -0.02 -0.04 1.67 1.41 1k4sA1 ARG 475 HD2 -0.29 -0.03 -0.03 -0.04 3.22 2.82 1k4sA1 ARG 475 HD3 -0.26 -0.04 -0.06 -0.04 3.22 2.81 1k4sA1 ALA 476 H -0.03 0.56 0.06 -0.55 8.40 8.43 1k4sA1 ALA 476 HA 0.04 -0.11 0.29 -0.75 4.34 3.81 1k4sA1 ALA 476 HB3 0.24 0.04 0.07 -0.04 1.41 1.72 1k4sA1 VAL 477 H -0.06 0.60 -0.38 -0.55 8.24 7.85 1k4sA1 VAL 477 HA -0.15 -0.06 0.31 -0.75 4.13 3.49 1k4sA1 VAL 477 HB -0.50 0.15 0.09 -0.04 2.12 1.82 1k4sA1 VAL 477 HG13 -0.50 -0.04 -0.16 -0.04 0.97 0.24 1k4sA1 VAL 477 HG23 0.16 0.09 -0.11 -0.04 0.95 1.05 1k4sA1 ALA 478 H -0.71 0.57 0.04 -0.55 8.40 7.76 1k4sA1 ALA 478 HA -0.40 -0.04 0.29 -0.75 4.34 3.44 1k4sA1 ALA 478 HB3 -0.67 0.02 0.06 -0.04 1.41 0.78 1k4sA1 LEU 479 H -0.21 0.51 -0.34 -0.55 8.37 7.79 1k4sA1 LEU 479 HA -0.14 -0.06 0.26 -0.75 4.35 3.66 1k4sA1 LEU 479 HB2 -0.04 -0.05 -0.02 -0.04 1.64 1.49 1k4sA1 LEU 479 HB3 -0.23 0.18 0.10 -0.04 1.64 1.66 1k4sA1 LEU 479 HG -0.19 0.01 -0.24 -0.04 1.64 1.18 1k4sA1 LEU 479 HD13 -0.23 -0.02 -0.05 -0.04 0.93 0.59 1k4sA1 LEU 479 HD23 0.30 -0.01 -0.07 -0.04 0.89 1.06 1k4sA1 TYR 480 H -0.26 0.67 -0.03 -0.55 8.29 8.11 1k4sA1 TYR 480 HA -0.34 -0.08 0.31 -0.75 4.56 3.69 1k4sA1 TYR 480 HB2 -0.14 -0.03 0.13 -0.04 3.06 2.98 1k4sA1 TYR 480 HB3 -0.08 0.34 0.32 -0.04 2.98 3.52 1k4sA1 TYR 480 HD2 0.48 0.03 0.01 -0.04 7.15 7.62 1k4sA1 TYR 480 HE2 0.36 0.00 0.00 -0.04 6.85 7.18 1k4sA1 PHE 481 H 0.26 0.66 -0.14 -0.55 8.34 8.56 1k4sA1 PHE 481 HA -0.21 -0.06 0.29 -0.75 4.62 3.88 1k4sA1 PHE 481 HB2 -0.01 0.17 0.14 -0.04 3.15 3.41 1k4sA1 PHE 481 HB3 -0.09 -0.06 -0.05 -0.04 3.06 2.82 1k4sA1 PHE 481 HD2 0.22 -0.05 -0.08 -0.04 7.28 7.33 1k4sA1 PHE 481 HE2 0.41 -0.02 -0.10 -0.04 7.38 7.62 1k4sA1 PHE 481 HZ 0.25 -0.01 -0.13 -0.04 7.32 7.39 1k4sA1 ILE 482 H 0.04 0.66 0.02 -0.55 8.25 8.42 1k4sA1 ILE 482 HA -0.06 -0.33 0.32 -0.75 4.18 3.35 1k4sA1 ILE 482 HB -0.13 0.11 0.15 -0.04 1.89 1.98 1k4sA1 ILE 482 HG12 -0.02 -0.04 -0.21 -0.04 1.49 1.19 1k4sA1 ILE 482 HG13 -0.00 0.00 0.05 -0.04 1.21 1.22 1k4sA1 ILE 482 HG23 0.01 0.05 -0.17 -0.04 0.93 0.78 1k4sA1 ILE 482 HD13 -0.05 -0.05 -0.28 -0.04 0.88 0.46 1k4sA1 ASP 483 H -0.19 1.12 -0.13 -0.55 8.40 8.65 1k4sA1 ASP 483 HA -0.32 -0.11 0.29 -0.75 4.63 3.74 1k4sA1 ASP 483 HB2 -0.19 -0.04 -0.10 -0.04 2.71 2.33 1k4sA1 ASP 483 HB3 -0.05 0.11 0.23 -0.04 2.70 2.95 1k4sA1 LYS 484 H -0.16 0.66 0.09 -0.55 8.42 8.45 1k4sA1 LYS 484 HA -0.04 0.02 0.38 -0.75 4.32 3.92 1k4sA1 LEU 485 H -0.19 0.27 0.19 -0.55 8.37 8.09 1k4sA1 LEU 485 HA -0.08 0.07 0.28 -0.75 4.35 3.86 1k4sA1 LEU 485 HB2 -0.33 -0.06 -0.06 -0.04 1.64 1.15 1k4sA1 LEU 485 HB3 -0.28 -0.01 0.03 -0.04 1.64 1.33 1k4sA1 LEU 485 HG -0.25 -0.05 0.10 -0.04 1.64 1.40 1k4sA1 LEU 485 HD13 -0.66 -0.03 -0.04 -0.04 0.93 0.16 1k4sA1 LEU 485 HD23 -0.06 0.02 -0.05 -0.04 0.89 0.76 1k4sA1 ALA 486 H -0.08 0.33 -1.03 -0.55 8.40 7.07 1k4sA1 ALA 486 HA -0.02 0.21 0.32 -0.75 4.34 4.10 1k4sA1 ALA 486 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 1k4sA1 LEU 487 H -0.11 0.03 -0.27 -0.55 8.37 7.48 1k4sA1 LEU 487 HA -0.17 0.15 0.40 -0.75 4.35 3.98 1k4sA1 LEU 487 HB2 -0.07 -0.06 -0.07 -0.04 1.64 1.39 1k4sA1 LEU 487 HB3 -0.13 -0.13 0.04 -0.04 1.64 1.38 1k4sA1 LEU 487 HG -0.25 0.01 -0.35 -0.04 1.64 1.01 1k4sA1 LEU 487 HD13 -0.27 -0.02 -0.12 -0.04 0.93 0.49 1k4sA1 LEU 487 HD23 -0.60 0.07 -0.22 -0.04 0.89 0.09 1k4sA1 ARG 488 H -0.05 0.08 0.14 -0.55 8.46 8.08 1k4sA1 ARG 488 HA 0.01 0.24 0.74 -0.75 4.34 4.58 1k4sA1 ARG 488 HB2 0.00 -0.03 0.11 -0.04 1.90 1.94 1k4sA1 ARG 488 HB3 0.01 -0.14 0.07 -0.04 1.80 1.70 1k4sA1 ARG 488 HG2 0.03 0.09 0.01 -0.04 1.67 1.75 1k4sA1 ARG 488 HG3 0.03 0.14 0.04 -0.04 1.67 1.83 1k4sA1 ARG 488 HD2 0.04 -0.09 0.05 -0.04 3.22 3.18 1k4sA1 ARG 488 HD3 0.03 -0.07 0.03 -0.04 3.22 3.18 1k4sA1 ALA 489 H 0.01 0.16 0.07 -0.55 8.40 8.09 1k4sA1 ALA 489 HA 0.00 0.07 0.30 -0.75 4.34 3.96 1k4sA1 ALA 489 HB3 0.00 -0.02 0.07 -0.04 1.41 1.41 1k4sA1 GLY 490 H -0.01 0.06 -0.09 -0.55 8.43 7.84 1k4sA1 GLY 490 HA2 -0.04 0.11 0.20 -0.51 4.01 3.78 1k4sA1 GLY 490 HA3 -0.04 -0.05 0.72 -0.51 4.01 4.14 1k4sA1 ASN 491 H -0.02 0.03 0.06 -0.55 8.53 8.06 1k4sA1 ASN 491 HA -0.02 -0.05 0.46 -0.75 4.76 4.40 1k4sA1 ASN 491 HB2 -0.01 0.02 0.04 -0.04 2.88 2.88 1k4sA1 ASN 491 HB3 -0.02 0.15 -0.03 -0.04 2.79 2.85 1k4sA1 ASN 491 HD21 -0.01 0.03 -0.00 -0.04 7.03 7.00 1k4sA1 ASN 491 HD22 -0.01 0.04 0.01 -0.04 7.74 7.74 1k4sA1 GLU 492 H -0.02 0.02 0.18 -0.55 8.60 8.24 1k4sA1 GLU 492 HA -0.02 0.15 0.57 -0.75 4.29 4.24 1k4sA1 GLU 492 HB2 -0.01 0.03 -0.02 -0.04 2.09 2.06 1k4sA1 GLU 492 HB3 -0.01 0.09 0.10 -0.04 1.99 2.13 1k4sA1 GLU 492 HG2 -0.01 -0.06 0.17 -0.04 2.34 2.40 1k4sA1 GLU 492 HG3 -0.01 0.05 0.06 -0.04 2.34 2.40 1k4sA1 LYS 493 H -0.01 0.21 0.18 -0.55 8.42 8.24 1k4sA1 LYS 493 HA -0.01 0.19 0.96 -0.75 4.32 4.70 1k4sA1 LYS 493 HB2 -0.02 0.02 -0.04 -0.04 1.87 1.80 1k4sA1 LYS 493 HB3 -0.02 -0.04 -0.10 -0.04 1.79 1.59 1k4sA1 LYS 493 HG2 -0.02 0.02 -0.29 -0.04 1.46 1.13 1k4sA1 LYS 493 HG3 -0.02 0.17 -0.14 -0.04 1.46 1.43 1k4sA1 LYS 493 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.52 1k4sA1 LYS 493 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.53 1k4sA1 LYS 493 HE2 -0.02 0.20 0.04 -0.04 2.99 3.17 1k4sA1 LYS 493 HE3 -0.03 -0.10 -0.15 -0.04 2.99 2.68 1k4sA1 GLU 494 H -0.01 0.18 0.07 -0.55 8.60 8.29 1k4sA1 GLU 494 HA -0.00 0.07 0.37 -0.75 4.29 3.98 1k4sA1 GLU 494 HB2 -0.01 0.05 0.10 -0.04 2.09 2.19 1k4sA1 GLU 494 HB3 -0.00 -0.06 0.16 -0.04 1.99 2.05 1k4sA1 GLU 494 HG2 0.00 -0.01 -0.20 -0.04 2.34 2.09 1k4sA1 GLU 494 HG3 -0.00 0.03 -0.03 -0.04 2.34 2.29 1k4sA1 GLU 495 H 0.00 0.23 0.26 -0.55 8.60 8.54 1k4sA1 GLU 495 HA 0.00 0.02 0.22 -0.75 4.29 3.78 1k4sA1 GLY 496 H 0.01 0.16 0.35 -0.55 8.43 8.41 1k4sA1 GLY 496 HA2 0.02 0.07 0.50 -0.51 4.01 4.10 1k4sA1 GLY 496 HA3 0.02 0.04 0.40 -0.51 4.01 3.96 1k4sA1 GLU 497 H 0.02 0.17 0.11 -0.55 8.60 8.35 1k4sA1 GLU 497 HA 0.08 0.11 0.38 -0.75 4.29 4.11 1k4sA1 GLU 497 HB2 0.04 -0.01 0.05 -0.04 2.09 2.12 1k4sA1 GLU 497 HB3 0.03 0.07 0.11 -0.04 1.99 2.16 1k4sA1 GLU 497 HG2 0.01 -0.01 0.09 -0.04 2.34 2.39 1k4sA1 GLU 497 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 1k4sA1 THR 498 H 0.00 -0.05 -0.44 -0.55 8.28 7.25 1k4sA1 THR 498 HA -0.11 0.16 0.68 -0.75 4.39 4.37 1k4sA1 THR 498 HB -0.02 -0.06 -0.10 -0.04 4.32 4.09 1k4sA1 THR 498 HG23 -0.01 -0.05 -0.51 -0.04 1.22 0.61 1k4sA1 ALA 499 H -0.19 0.16 0.00 -0.55 8.40 7.82 1k4sA1 ALA 499 HA -0.07 0.24 0.65 -0.75 4.34 4.40 1k4sA1 ALA 499 HB3 -0.19 -0.02 -0.08 -0.04 1.41 1.09 1k4sA1 ASP 500 H -0.00 0.23 -0.05 -0.55 8.40 8.03 1k4sA1 ASP 500 HA 0.01 -0.04 0.23 -0.75 4.63 4.07 1k4sA1 ASP 500 HB2 0.03 0.02 0.07 -0.04 2.71 2.79 1k4sA1 ASP 500 HB3 0.04 0.00 0.13 -0.04 2.70 2.83 1k4sA1 THR 501 H 0.00 0.17 0.19 -0.55 8.28 8.09 1k4sA1 THR 501 HA 0.07 0.19 0.90 -0.75 4.39 4.79 1k4sA1 THR 501 HB 0.06 0.17 -0.11 -0.04 4.32 4.39 1k4sA1 THR 501 HG23 0.03 -0.02 -0.22 -0.04 1.22 0.96 1k4sA1 VAL 502 H 0.01 0.26 0.12 -0.55 8.24 8.08 1k4sA1 VAL 502 HA -0.10 0.20 0.91 -0.75 4.13 4.39 1k4sA1 VAL 502 HB -0.37 0.03 -0.27 -0.04 2.12 1.46 1k4sA1 VAL 502 HG13 -0.17 -0.02 -0.06 -0.04 0.97 0.68 1k4sA1 VAL 502 HG23 -0.79 -0.01 -0.16 -0.04 0.95 -0.06 1k4sA1 GLY 503 H -0.18 0.22 -0.07 -0.55 8.43 7.85 1k4sA1 GLY 503 HA2 -0.16 0.21 0.64 -0.51 4.01 4.19 1k4sA1 GLY 503 HA3 -0.08 -0.12 0.15 -0.51 4.01 3.45 1k4sA1 CYS 504 H -0.08 0.37 0.01 -0.55 8.50 8.26 1k4sA1 CYS 504 HA 0.01 0.06 0.20 -0.75 4.58 4.10 1k4sA1 CYS 504 HB2 -0.02 -0.00 0.01 -0.04 2.97 2.91 1k4sA1 CYS 504 HB3 -0.01 0.07 0.06 -0.04 2.97 3.04 1k4sA1 CYS 505 H -0.01 0.30 0.04 -0.55 8.50 8.28 1k4sA1 CYS 505 HA 0.11 0.13 0.49 -0.75 4.58 4.55 1k4sA1 CYS 505 HB2 -0.02 0.11 0.11 -0.04 2.97 3.13 1k4sA1 CYS 505 HB3 -0.01 -0.02 -0.11 -0.04 2.97 2.79 1k4sA1 SER 506 H -0.04 -0.09 -0.19 -0.55 8.46 7.59 1k4sA1 SER 506 HA -0.03 0.15 0.47 -0.75 4.49 4.33 1k4sA1 SER 506 HB2 -0.06 0.00 0.14 -0.04 3.95 3.99 1k4sA1 SER 506 HB3 -0.04 0.07 -0.16 -0.04 3.93 3.76 1k4sA1 LEU 507 H -0.06 0.27 -0.74 -0.55 8.37 7.30 1k4sA1 LEU 507 HA -0.35 -0.06 0.40 -0.75 4.35 3.59 1k4sA1 LEU 507 HB2 -0.23 0.04 0.04 -0.04 1.64 1.44 1k4sA1 LEU 507 HB3 -0.21 0.07 -0.08 -0.04 1.64 1.38 1k4sA1 LEU 507 HG -0.16 0.09 -0.27 -0.04 1.64 1.26 1k4sA1 LEU 507 HD13 0.05 -0.00 -0.12 -0.04 0.93 0.82 1k4sA1 LEU 507 HD23 -0.85 -0.04 -0.27 -0.04 0.89 -0.30 1k4sA1 ARG 508 H 0.06 0.12 0.20 -0.55 8.46 8.29 1k4sA1 ARG 508 HA -0.00 -0.01 0.95 -0.75 4.34 4.53 1k4sA1 ARG 508 HB2 0.37 -0.10 0.05 -0.04 1.90 2.18 1k4sA1 ARG 508 HB3 0.06 0.22 -0.00 -0.04 1.80 2.04 1k4sA1 ARG 508 HG2 0.03 -0.00 -0.15 -0.04 1.67 1.51 1k4sA1 ARG 508 HG3 0.10 -0.01 -0.05 -0.04 1.67 1.67 1k4sA1 ARG 508 HD2 0.03 0.13 -0.02 -0.04 3.22 3.32 1k4sA1 ARG 508 HD3 0.05 -0.04 -0.00 -0.04 3.22 3.18 1k4sA1 VAL 509 H -0.02 0.83 0.19 -0.55 8.24 8.69 1k4sA1 VAL 509 HA -0.05 0.02 0.26 -0.75 4.13 3.61 1k4sA1 VAL 509 HB -0.04 -0.02 -0.02 -0.04 2.12 1.99 1k4sA1 VAL 509 HG13 -0.04 0.14 -0.12 -0.04 0.97 0.91 1k4sA1 VAL 509 HG23 -0.03 0.07 -0.13 -0.04 0.95 0.82 1k4sA1 GLU 510 H -0.05 0.47 0.08 -0.55 8.60 8.55 1k4sA1 GLU 510 HA -0.06 0.06 0.34 -0.75 4.29 3.88 1k4sA1 GLU 510 HB2 -0.10 -0.02 0.09 -0.04 2.09 2.03 1k4sA1 GLU 510 HB3 -0.09 -0.11 0.13 -0.04 1.99 1.88 1k4sA1 GLU 510 HG2 -0.57 0.04 -0.17 -0.04 2.34 1.59 1k4sA1 GLU 510 HG3 -0.27 -0.02 -0.14 -0.04 2.34 1.87 1k4sA1 HIS 511 H -0.01 0.16 -0.59 -0.55 8.41 7.41 1k4sA1 HIS 511 HA 0.11 0.06 0.40 -0.75 4.63 4.45 1k4sA1 HIS 511 HB2 -0.01 0.23 0.11 -0.04 3.26 3.56 1k4sA1 HIS 511 HB3 0.18 -0.02 0.12 -0.04 3.20 3.44 1k4sA1 HIS 511 HD2 -0.04 -0.03 0.13 -0.04 6.97 6.98 1k4sA1 HIS 511 HE1 0.09 -0.04 0.01 -0.04 7.75 7.77 1k4sA1 ILE 512 H 0.03 0.60 -0.24 -0.55 8.25 8.08 1k4sA1 ILE 512 HA -0.01 0.38 1.22 -0.75 4.18 5.01 1k4sA1 ILE 512 HB -0.19 -0.07 -0.11 -0.04 1.89 1.48 1k4sA1 ILE 512 HG12 -0.02 0.02 -0.02 -0.04 1.49 1.44 1k4sA1 ILE 512 HG13 -0.07 0.04 -0.09 -0.04 1.21 1.06 1k4sA1 ILE 512 HG23 -0.13 -0.02 -0.25 -0.04 0.93 0.49 1k4sA1 ILE 512 HD13 -0.06 -0.03 -0.17 -0.04 0.88 0.58 1k4sA1 ASN 513 H -0.10 0.47 0.36 -0.55 8.53 8.71 1k4sA1 ASN 513 HA -0.11 0.14 0.80 -0.75 4.76 4.84 1k4sA1 ASN 513 HB2 0.12 -0.04 0.04 -0.04 2.88 2.96 1k4sA1 ASN 513 HB3 -0.11 -0.02 0.02 -0.04 2.79 2.64 1k4sA1 ASN 513 HD21 0.03 0.08 -0.20 -0.04 7.03 6.90 1k4sA1 ASN 513 HD22 0.04 0.03 -0.26 -0.04 7.74 7.51 1k4sA1 LEU 514 H -0.23 0.20 0.16 -0.55 8.37 7.96 1k4sA1 LEU 514 HA -0.01 0.33 1.13 -0.75 4.35 5.06 1k4sA1 LEU 514 HB2 -0.27 -0.02 0.05 -0.04 1.64 1.36 1k4sA1 LEU 514 HB3 -0.66 -0.02 -0.09 -0.04 1.64 0.84 1k4sA1 LEU 514 HG -0.24 -0.05 -0.41 -0.04 1.64 0.90 1k4sA1 LEU 514 HD13 -0.47 0.01 -0.18 -0.04 0.93 0.25 1k4sA1 LEU 514 HD23 -0.29 0.05 -0.14 -0.04 0.89 0.47 1k4sA1 HIS 515 H 0.40 0.97 0.26 -0.55 8.41 9.49 1k4sA1 HIS 515 HA 0.12 0.19 0.93 -0.75 4.63 5.12 1k4sA1 HIS 515 HB2 0.07 -0.05 0.04 -0.04 3.26 3.27 1k4sA1 HIS 515 HB3 0.04 0.17 0.08 -0.04 3.20 3.44 1k4sA1 HIS 515 HD2 0.03 -0.01 -0.01 -0.04 6.97 6.93 1k4sA1 HIS 515 HE1 0.01 0.02 -0.19 -0.04 7.75 7.54 1k4sA1 PRO 516 HA -0.55 -0.03 0.53 -0.51 4.44 3.88 1k4sA1 PRO 516 HB2 -0.17 0.03 0.01 -0.04 2.28 2.11 1k4sA1 PRO 516 HB3 -0.06 0.04 0.11 -0.04 2.02 2.07 1k4sA1 PRO 516 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 1k4sA1 PRO 516 HG3 0.01 0.06 0.07 -0.04 2.03 2.14 1k4sA1 PRO 516 HD2 0.09 0.18 0.30 -0.04 3.68 4.21 1k4sA1 PRO 516 HD3 0.17 0.18 0.09 -0.04 3.65 4.05 1k4sA1 GLU 517 H 0.00 0.38 -0.19 -0.55 8.60 8.25 1k4sA1 GLU 517 HA -0.11 0.23 0.59 -0.75 4.29 4.24 1k4sA1 GLU 517 HB2 -0.04 -0.04 -0.02 -0.04 2.09 1.95 1k4sA1 GLU 517 HB3 -0.06 -0.02 -0.04 -0.04 1.99 1.83 1k4sA1 GLU 517 HG2 -0.14 0.04 -0.01 -0.04 2.34 2.19 1k4sA1 GLU 517 HG3 -0.17 -0.00 -0.50 -0.04 2.34 1.62 1k4sA1 LEU 518 H -0.03 0.47 0.08 -0.55 8.37 8.34 1k4sA1 LEU 518 HA -0.02 -0.04 0.38 -0.75 4.35 3.92 1k4sA1 LEU 518 HB2 0.02 0.24 0.24 -0.04 1.64 2.09 1k4sA1 LEU 518 HB3 -0.00 0.01 -0.27 -0.04 1.64 1.34 1k4sA1 LEU 518 HG -0.09 -0.09 -0.09 -0.04 1.64 1.33 1k4sA1 LEU 518 HD13 -0.49 0.00 -0.03 -0.04 0.93 0.37 1k4sA1 LEU 518 HD23 -0.10 0.00 -0.25 -0.04 0.89 0.51 1k4sA1 ASP 519 H -0.03 0.17 0.12 -0.55 8.40 8.11 1k4sA1 ASP 519 HA -0.02 0.04 0.35 -0.75 4.63 4.24 1k4sA1 ASP 519 HB2 -0.02 0.16 -0.11 -0.04 2.71 2.70 1k4sA1 ASP 519 HB3 -0.01 0.04 0.26 -0.04 2.70 2.94 1k4sA1 GLY 520 H -0.02 -0.02 -0.37 -0.55 8.43 7.47 1k4sA1 GLY 520 HA2 -0.02 -0.03 0.26 -0.51 4.01 3.71 1k4sA1 GLY 520 HA3 -0.01 0.14 0.41 -0.51 4.01 4.04 1k4sA1 GLN 521 H -0.02 0.56 -0.50 -0.55 8.47 7.96 1k4sA1 GLN 521 HA -0.02 0.17 0.95 -0.75 4.36 4.71 1k4sA1 GLN 521 HB2 0.01 0.09 0.02 -0.04 2.15 2.22 1k4sA1 GLN 521 HB3 0.02 0.03 -0.09 -0.04 2.02 1.93 1k4sA1 GLN 521 HG2 0.03 0.01 0.02 -0.04 2.40 2.42 1k4sA1 GLN 521 HG3 0.01 -0.01 0.03 -0.04 2.39 2.39 1k4sA1 GLN 521 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.94 1k4sA1 GLN 521 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.64 1k4sA1 GLU 522 H -0.05 0.16 0.13 -0.55 8.60 8.30 1k4sA1 GLU 522 HA -0.21 0.16 0.86 -0.75 4.29 4.35 1k4sA1 GLU 522 HB2 -0.80 0.06 0.11 -0.04 2.09 1.41 1k4sA1 GLU 522 HB3 -0.28 -0.03 0.07 -0.04 1.99 1.70 1k4sA1 GLU 522 HG2 -0.09 -0.02 0.10 -0.04 2.34 2.29 1k4sA1 GLU 522 HG3 -0.06 0.01 0.06 -0.04 2.34 2.31 1k4sA1 TYR 523 H -0.48 0.35 0.12 -0.55 8.29 7.74 1k4sA1 TYR 523 HA -1.33 -0.04 0.28 -0.75 4.56 2.72 1k4sA1 TYR 523 HB2 -0.10 0.26 0.38 -0.04 3.06 3.57 1k4sA1 TYR 523 HB3 -0.31 -0.09 0.12 -0.04 2.98 2.65 1k4sA1 TYR 523 HD2 -0.52 0.08 -0.03 -0.04 7.15 6.64 1k4sA1 TYR 523 HE2 -0.11 0.00 0.02 -0.04 6.85 6.72 1k4sA1 VAL 524 H 0.13 0.92 0.10 -0.55 8.24 8.84 1k4sA1 VAL 524 HA 0.18 0.14 0.53 -0.75 4.13 4.22 1k4sA1 VAL 524 HB 0.16 -0.04 -0.05 -0.04 2.12 2.15 1k4sA1 VAL 524 HG13 0.05 -0.01 -0.46 -0.04 0.97 0.51 1k4sA1 VAL 524 HG23 0.04 0.01 -0.42 -0.04 0.95 0.54 1k4sA1 VAL 525 H 0.12 0.73 0.17 -0.55 8.24 8.71 1k4sA1 VAL 525 HA -0.04 0.18 0.99 -0.75 4.13 4.50 1k4sA1 VAL 525 HB -0.12 0.06 0.16 -0.04 2.12 2.18 1k4sA1 VAL 525 HG13 -0.72 -0.01 -0.23 -0.04 0.97 -0.03 1k4sA1 VAL 525 HG23 0.11 -0.01 -0.13 -0.04 0.95 0.88 1k4sA1 GLU 526 H -0.08 0.85 0.35 -0.55 8.60 9.17 1k4sA1 GLU 526 HA -0.16 0.24 0.97 -0.75 4.29 4.59 1k4sA1 GLU 526 HB2 0.07 -0.07 -0.02 -0.04 2.09 2.02 1k4sA1 GLU 526 HB3 0.08 -0.06 0.21 -0.04 1.99 2.19 1k4sA1 GLU 526 HG2 -0.08 0.05 -0.30 -0.04 2.34 1.97 1k4sA1 GLU 526 HG3 -0.12 0.00 -0.09 -0.04 2.34 2.09 1k4sA1 PHE 527 H -0.09 0.90 0.47 -0.55 8.34 9.06 1k4sA1 PHE 527 HA 0.10 0.21 0.91 -0.75 4.62 5.08 1k4sA1 PHE 527 HB2 0.01 -0.07 0.11 -0.04 3.15 3.16 1k4sA1 PHE 527 HB3 0.42 0.06 -0.11 -0.04 3.06 3.38 1k4sA1 PHE 527 HD2 0.10 0.02 -0.10 -0.04 7.28 7.26 1k4sA1 PHE 527 HE2 -0.11 -0.01 -0.10 -0.04 7.38 7.12 1k4sA1 PHE 527 HZ -1.39 -0.05 -0.11 -0.04 7.32 5.73 1k4sA1 ASP 528 H 0.35 0.76 0.39 -0.55 8.40 9.35 1k4sA1 ASP 528 HA 0.06 0.30 0.89 -0.75 4.63 5.13 1k4sA1 ASP 528 HB2 0.17 -0.03 -0.21 -0.04 2.71 2.60 1k4sA1 ASP 528 HB3 0.19 0.01 0.05 -0.04 2.70 2.91 1k4sA1 PHE 529 H -0.08 0.28 0.13 -0.55 8.34 8.11 1k4sA1 PHE 529 HA 0.26 0.02 0.33 -0.75 4.62 4.48 1k4sA1 PHE 529 HB2 -0.03 -0.10 0.03 -0.04 3.15 3.01 1k4sA1 PHE 529 HB3 0.31 0.34 0.20 -0.04 3.06 3.87 1k4sA1 PHE 529 HD2 0.12 0.07 -0.62 -0.04 7.28 6.81 1k4sA1 PHE 529 HE2 -0.02 -0.01 -0.18 -0.04 7.38 7.13 1k4sA1 PHE 529 HZ -0.55 -0.01 -0.13 -0.04 7.32 6.59 1k4sA1 LEU 530 H 0.29 0.18 0.11 -0.55 8.37 8.40 1k4sA1 LEU 530 HA 0.04 0.14 0.31 -0.75 4.35 4.09 1k4sA1 LEU 530 HB2 0.12 0.06 0.11 -0.04 1.64 1.88 1k4sA1 LEU 530 HB3 0.07 -0.12 -0.36 -0.04 1.64 1.19 1k4sA1 LEU 530 HG 0.06 -0.06 -0.22 -0.04 1.64 1.38 1k4sA1 LEU 530 HD13 0.13 -0.02 0.03 -0.04 0.93 1.04 1k4sA1 LEU 530 HD23 0.05 0.09 -0.06 -0.04 0.89 0.92 1k4sA1 GLY 531 H 0.08 0.52 -0.06 -0.55 8.43 8.43 1k4sA1 GLY 531 HA2 0.20 0.32 0.56 -0.51 4.01 4.59 1k4sA1 GLY 531 HA3 0.16 0.05 0.37 -0.51 4.01 4.08 1k4sA1 LYS 532 H 0.06 0.12 0.10 -0.55 8.42 8.14 1k4sA1 LYS 532 HA 0.03 -0.01 0.33 -0.75 4.32 3.91 1k4sA1 LYS 532 HB2 0.03 -0.04 0.12 -0.04 1.87 1.94 1k4sA1 LYS 532 HB3 0.03 0.07 0.08 -0.04 1.79 1.92 1k4sA1 LYS 532 HG2 0.02 0.05 -0.14 -0.04 1.46 1.34 1k4sA1 LYS 532 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 1k4sA1 LYS 532 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.64 1k4sA1 LYS 532 HD3 0.01 0.05 -0.05 -0.04 1.68 1.65 1k4sA1 LYS 532 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1k4sA1 LYS 532 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1k4sA1 ASP 533 H 0.02 0.10 0.14 -0.55 8.40 8.11 1k4sA1 ASP 533 HA 0.02 -0.00 0.25 -0.75 4.63 4.15 1k4sA1 ASP 533 HB2 0.00 0.19 0.06 -0.04 2.71 2.92 1k4sA1 ASP 533 HB3 0.01 -0.04 0.11 -0.04 2.70 2.74 1k4sA1 SER 534 H 0.03 0.17 -0.24 -0.55 8.46 7.87 1k4sA1 SER 534 HA 0.06 0.11 0.08 -0.75 4.49 3.98 1k4sA1 SER 534 HB2 0.04 -0.05 0.10 -0.04 3.95 4.00 1k4sA1 SER 534 HB3 0.04 0.04 -0.11 -0.04 3.93 3.85 1k4sA1 ILE 535 H 0.04 0.26 -0.53 -0.55 8.25 7.46 1k4sA1 ILE 535 HA 0.01 0.14 0.90 -0.75 4.18 4.47 1k4sA1 ILE 535 HB 0.01 -0.05 0.06 -0.04 1.89 1.87 1k4sA1 ILE 535 HG12 0.00 0.17 -0.25 -0.04 1.49 1.37 1k4sA1 ILE 535 HG13 -0.02 -0.07 -0.05 -0.04 1.21 1.02 1k4sA1 ILE 535 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 1k4sA1 ILE 535 HD13 -0.01 0.02 -0.15 -0.04 0.88 0.70 1k4sA1 ARG 536 H 0.01 0.19 -0.04 -0.55 8.46 8.06 1k4sA1 ARG 536 HA -0.03 -0.01 0.05 -0.75 4.34 3.59 1k4sA1 ARG 536 HB2 0.02 -0.03 -0.00 -0.04 1.90 1.85 1k4sA1 ARG 536 HB3 -0.01 0.02 0.08 -0.04 1.80 1.85 1k4sA1 ARG 536 HG2 0.01 0.02 -0.39 -0.04 1.67 1.27 1k4sA1 ARG 536 HG3 0.03 -0.08 -0.20 -0.04 1.67 1.38 1k4sA1 ARG 536 HD2 0.03 -0.03 -0.06 -0.04 3.22 3.12 1k4sA1 ARG 536 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.14 1k4sA1 TYR 537 H -0.36 1.31 0.44 -0.55 8.29 9.13 1k4sA1 TYR 537 HA -0.21 0.20 0.88 -0.75 4.56 4.66 1k4sA1 TYR 537 HB2 -0.53 -0.03 0.11 -0.04 3.06 2.58 1k4sA1 TYR 537 HB3 -1.99 -0.05 0.17 -0.04 2.98 1.07 1k4sA1 TYR 537 HD2 -0.22 -0.03 -0.12 -0.04 7.15 6.74 1k4sA1 TYR 537 HE2 -0.27 0.04 -0.14 -0.04 6.85 6.44 1k4sA1 TYR 538 H -0.22 0.27 0.08 -0.55 8.29 7.87 1k4sA1 TYR 538 HA -0.12 0.52 1.26 -0.75 4.56 5.46 1k4sA1 TYR 538 HB2 -0.09 -0.10 0.01 -0.04 3.06 2.84 1k4sA1 TYR 538 HB3 -0.14 -0.01 0.09 -0.04 2.98 2.87 1k4sA1 TYR 538 HD2 -0.06 -0.03 -0.18 -0.04 7.15 6.84 1k4sA1 TYR 538 HE2 -0.02 -0.04 -0.13 -0.04 6.85 6.62 1k4sA1 ASN 539 H -0.88 0.69 0.40 -0.55 8.53 8.19 1k4sA1 ASN 539 HA -0.25 0.06 0.58 -0.75 4.76 4.40 1k4sA1 ASN 539 HB2 -0.54 0.20 -0.22 -0.04 2.88 2.28 1k4sA1 ASN 539 HB3 -0.08 -0.06 -0.14 -0.04 2.79 2.48 1k4sA1 ASN 539 HD21 -0.01 0.08 -0.09 -0.04 7.03 6.97 1k4sA1 ASN 539 HD22 -0.08 0.06 0.12 -0.04 7.74 7.80 1k4sA1 LYS 540 H -0.05 0.25 0.08 -0.55 8.42 8.15 1k4sA1 LYS 540 HA -0.06 0.18 0.86 -0.75 4.32 4.55 1k4sA1 LYS 540 HB2 0.01 0.02 0.19 -0.04 1.87 2.05 1k4sA1 LYS 540 HB3 -0.01 -0.01 -0.04 -0.04 1.79 1.70 1k4sA1 LYS 540 HG2 -0.00 0.03 -0.16 -0.04 1.46 1.29 1k4sA1 LYS 540 HG3 0.12 -0.03 -0.18 -0.04 1.46 1.33 1k4sA1 LYS 540 HD2 0.06 0.02 -0.03 -0.04 1.69 1.69 1k4sA1 LYS 540 HD3 -0.00 -0.02 -0.08 -0.04 1.68 1.53 1k4sA1 LYS 540 HE2 0.13 0.01 -0.09 -0.04 2.99 3.00 1k4sA1 LYS 540 HE3 0.17 0.02 -0.07 -0.04 2.99 3.07 1k4sA1 VAL 541 H 0.09 0.71 0.17 -0.55 8.24 8.65 1k4sA1 VAL 541 HA 0.07 0.33 1.28 -0.75 4.13 5.06 1k4sA1 VAL 541 HB 0.09 0.01 -0.09 -0.04 2.12 2.09 1k4sA1 VAL 541 HG13 0.32 -0.02 0.02 -0.04 0.97 1.25 1k4sA1 VAL 541 HG23 0.07 -0.00 -0.19 -0.04 0.95 0.78 1k4sA1 PRO 542 HA 0.15 0.15 0.41 -0.51 4.44 4.64 1k4sA1 PRO 542 HB2 0.11 -0.02 0.07 -0.04 2.28 2.39 1k4sA1 PRO 542 HB3 0.09 0.05 -0.00 -0.04 2.02 2.12 1k4sA1 PRO 542 HG2 0.06 0.03 0.07 -0.04 2.03 2.14 1k4sA1 PRO 542 HG3 0.06 0.02 -0.04 -0.04 2.03 2.03 1k4sA1 PRO 542 HD2 0.07 0.10 0.24 -0.04 3.68 4.04 1k4sA1 PRO 542 HD3 0.06 0.33 0.33 -0.04 3.65 4.33 1k4sA1 VAL 543 H 0.24 0.57 0.33 -0.55 8.24 8.84 1k4sA1 VAL 543 HA 0.29 0.21 0.99 -0.75 4.13 4.87 1k4sA1 VAL 543 HB 0.36 -0.15 0.11 -0.04 2.12 2.40 1k4sA1 VAL 543 HG13 0.33 0.06 -0.23 -0.04 0.97 1.09 1k4sA1 VAL 543 HG23 0.27 0.03 -0.11 -0.04 0.95 1.10 1k4sA1 GLU 544 H 0.10 0.13 0.15 -0.55 8.60 8.44 1k4sA1 GLU 544 HA -0.00 0.10 0.46 -0.75 4.29 4.10 1k4sA1 GLU 544 HB2 -0.50 -0.19 0.08 -0.04 2.09 1.44 1k4sA1 GLU 544 HB3 0.06 0.04 0.11 -0.04 1.99 2.16 1k4sA1 GLU 544 HG2 0.14 -0.02 0.19 -0.04 2.34 2.61 1k4sA1 GLU 544 HG3 -0.27 0.04 0.08 -0.04 2.34 2.15 1k4sA1 LYS 545 H -0.29 0.19 0.21 -0.55 8.42 7.98 1k4sA1 LYS 545 HA -0.93 0.10 0.35 -0.75 4.32 3.09 1k4sA1 LYS 545 HB2 -1.16 0.08 0.15 -0.04 1.87 0.90 1k4sA1 LYS 545 HB3 -0.31 -0.04 0.17 -0.04 1.79 1.58 1k4sA1 LYS 545 HG2 -0.17 0.01 -0.18 -0.04 1.46 1.08 1k4sA1 LYS 545 HG3 -0.33 -0.04 -0.08 -0.04 1.46 0.98 1k4sA1 LYS 545 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.62 1k4sA1 LYS 545 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 1k4sA1 LYS 545 HE2 -0.06 -0.01 0.04 -0.04 2.99 2.92 1k4sA1 LYS 545 HE3 -0.04 0.00 0.00 -0.04 2.99 2.92 1k4sA1 ARG 546 H -0.17 0.08 -0.23 -0.55 8.46 7.58 1k4sA1 ARG 546 HA -0.12 0.07 0.29 -0.75 4.34 3.83 1k4sA1 VAL 547 H -0.58 0.14 -0.21 -0.55 8.24 7.04 1k4sA1 VAL 547 HA -0.61 0.06 0.36 -0.75 4.13 3.18 1k4sA1 VAL 547 HB -0.26 0.09 0.12 -0.04 2.12 2.03 1k4sA1 VAL 547 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.85 1k4sA1 VAL 547 HG23 -1.75 -0.03 0.07 -0.04 0.95 -0.79 1k4sA1 PHE 548 H -0.03 0.51 -0.21 -0.55 8.34 8.05 1k4sA1 PHE 548 HA -0.02 -0.00 0.15 -0.75 4.62 3.99 1k4sA1 PHE 548 HB2 -0.06 0.07 -0.05 -0.04 3.15 3.06 1k4sA1 PHE 548 HB3 -0.17 0.12 0.17 -0.04 3.06 3.14 1k4sA1 PHE 548 HD2 0.08 0.11 -0.30 -0.04 7.28 7.12 1k4sA1 PHE 548 HE2 0.06 0.09 -0.27 -0.04 7.38 7.22 1k4sA1 PHE 548 HZ 0.02 -0.02 -0.41 -0.04 7.32 6.87 1k4sA1 LYS 549 H 0.04 0.89 0.02 -0.55 8.42 8.82 1k4sA1 LYS 549 HA 0.03 -0.04 0.34 -0.75 4.32 3.90 1k4sA1 LYS 549 HB2 -0.06 0.06 0.07 -0.04 1.87 1.89 1k4sA1 LYS 549 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.70 1k4sA1 LYS 549 HG2 0.13 -0.04 0.01 -0.04 1.46 1.52 1k4sA1 LYS 549 HG3 0.04 0.06 0.02 -0.04 1.46 1.54 1k4sA1 LYS 549 HD2 -0.03 -0.03 -0.08 -0.04 1.69 1.51 1k4sA1 LYS 549 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1k4sA1 LYS 549 HE2 0.07 -0.00 -0.01 -0.04 2.99 3.01 1k4sA1 LYS 549 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.97 1k4sA1 ASN 550 H -0.21 0.77 -0.19 -0.55 8.53 8.35 1k4sA1 ASN 550 HA -0.43 -0.01 0.47 -0.75 4.76 4.03 1k4sA1 ASN 550 HB2 -0.29 0.11 0.30 -0.04 2.88 2.96 1k4sA1 ASN 550 HB3 -0.50 -0.10 -0.01 -0.04 2.79 2.14 1k4sA1 ASN 550 HD21 0.04 0.52 0.16 -0.04 7.03 7.71 1k4sA1 ASN 550 HD22 -0.21 -0.15 -0.06 -0.04 7.74 7.28 1k4sA1 LEU 551 H -0.21 1.08 0.05 -0.55 8.37 8.75 1k4sA1 LEU 551 HA 0.31 -0.03 0.26 -0.75 4.35 4.15 1k4sA1 LEU 551 HB2 -0.18 0.15 0.08 -0.04 1.64 1.65 1k4sA1 LEU 551 HB3 -0.14 -0.03 -0.14 -0.04 1.64 1.28 1k4sA1 LEU 551 HG 0.13 -0.02 -0.09 -0.04 1.64 1.61 1k4sA1 LEU 551 HD13 0.31 -0.02 -0.17 -0.04 0.93 1.01 1k4sA1 LEU 551 HD23 0.21 -0.01 -0.10 -0.04 0.89 0.95 1k4sA1 GLN 552 H -0.29 0.87 -0.05 -0.55 8.47 8.46 1k4sA1 GLN 552 HA -0.20 -0.05 0.32 -0.75 4.36 3.68 1k4sA1 GLN 552 HB2 -0.25 0.04 0.06 -0.04 2.15 1.96 1k4sA1 GLN 552 HB3 -0.14 0.32 0.18 -0.04 2.02 2.34 1k4sA1 GLN 552 HG2 -0.07 -0.01 -0.07 -0.04 2.40 2.21 1k4sA1 GLN 552 HG3 -0.08 -0.05 0.03 -0.04 2.39 2.24 1k4sA1 GLN 552 HE21 0.09 -0.04 -0.01 -0.04 6.97 6.96 1k4sA1 GLN 552 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.65 1k4sA1 LEU 553 H -0.30 0.42 -0.55 -0.55 8.37 7.40 1k4sA1 LEU 553 HA -0.13 -0.08 0.38 -0.75 4.35 3.76 1k4sA1 LEU 553 HB2 -0.25 0.09 0.21 -0.04 1.64 1.64 1k4sA1 LEU 553 HB3 -0.52 0.14 0.20 -0.04 1.64 1.43 1k4sA1 LEU 553 HG -0.13 -0.02 -0.05 -0.04 1.64 1.39 1k4sA1 LEU 553 HD13 -0.08 -0.03 0.05 -0.04 0.93 0.83 1k4sA1 LEU 553 HD23 -0.14 -0.02 0.00 -0.04 0.89 0.70 1k4sA1 PHE 554 H -0.52 0.57 0.10 -0.55 8.34 7.93 1k4sA1 PHE 554 HA -0.03 -0.06 0.38 -0.75 4.62 4.16 1k4sA1 PHE 554 HB2 -0.10 0.08 0.07 -0.04 3.15 3.15 1k4sA1 PHE 554 HB3 -0.07 0.08 0.04 -0.04 3.06 3.07 1k4sA1 PHE 554 HD2 -0.01 -0.03 -0.06 -0.04 7.28 7.13 1k4sA1 PHE 554 HE2 -0.02 -0.08 -0.14 -0.04 7.38 7.10 1k4sA1 PHE 554 HZ -0.03 -0.04 -0.36 -0.04 7.32 6.84 1k4sA1 MET 555 H -0.02 0.38 -0.50 -0.55 8.47 7.78 1k4sA1 MET 555 HA -0.01 0.05 0.52 -0.75 4.52 4.33 1k4sA1 MET 555 HB2 -0.06 0.12 0.07 -0.04 2.15 2.23 1k4sA1 MET 555 HB3 -0.05 -0.10 -0.02 -0.04 2.03 1.82 1k4sA1 MET 555 HG2 -0.05 -0.05 -0.10 -0.04 2.63 2.38 1k4sA1 MET 555 HG3 -0.04 0.32 -0.07 -0.04 2.56 2.73 1k4sA1 MET 555 HE3 -0.12 -0.00 -0.01 -0.04 2.10 1.92 1k4sA1 GLU 556 H -0.04 0.34 0.00 -0.55 8.60 8.35 1k4sA1 GLU 556 HA -0.03 -0.13 0.43 -0.75 4.29 3.80 1k4sA1 GLU 556 HB2 -0.04 0.00 0.20 -0.04 2.09 2.21 1k4sA1 GLU 556 HB3 -0.03 0.25 0.18 -0.04 1.99 2.35 1k4sA1 GLU 556 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.22 1k4sA1 GLU 556 HG3 -0.02 -0.01 -0.21 -0.04 2.34 2.07 1k4sA1 ASN 557 H -0.02 0.05 0.19 -0.55 8.53 8.21 1k4sA1 ASN 557 HA -0.01 -0.06 0.38 -0.75 4.76 4.31 1k4sA1 ASN 557 HB2 -0.00 0.22 0.05 -0.04 2.88 3.11 1k4sA1 ASN 557 HB3 -0.01 -0.09 0.16 -0.04 2.79 2.81 1k4sA1 ASN 557 HD21 -0.01 -0.04 -0.06 -0.04 7.03 6.88 1k4sA1 ASN 557 HD22 -0.00 0.01 -0.07 -0.04 7.74 7.64 1k4sA1 LYS 558 H -0.01 0.70 -0.30 -0.55 8.42 8.25 1k4sA1 LYS 558 HA -0.01 0.03 0.76 -0.75 4.32 4.35 1k4sA1 LYS 558 HB2 -0.01 0.13 0.08 -0.04 1.87 2.03 1k4sA1 LYS 558 HB3 -0.01 -0.09 0.04 -0.04 1.79 1.69 1k4sA1 LYS 558 HG2 0.00 -0.18 0.01 -0.04 1.46 1.25 1k4sA1 LYS 558 HG3 0.00 0.24 -0.06 -0.04 1.46 1.60 1k4sA1 LYS 558 HD2 -0.00 0.08 0.10 -0.04 1.69 1.83 1k4sA1 LYS 558 HD3 -0.01 -0.10 -0.05 -0.04 1.68 1.48 1k4sA1 LYS 558 HE2 0.02 -0.26 0.06 -0.04 2.99 2.77 1k4sA1 LYS 558 HE3 0.04 0.15 0.13 -0.04 2.99 3.27 1k4sA1 GLN 559 H -0.01 0.06 0.20 -0.55 8.47 8.18 1k4sA1 GLN 559 HA -0.01 0.20 0.64 -0.75 4.36 4.43 1k4sA1 GLN 559 HB2 -0.01 -0.04 0.14 -0.04 2.15 2.20 1k4sA1 GLN 559 HB3 -0.01 -0.09 0.08 -0.04 2.02 1.96 1k4sA1 GLN 559 HG2 -0.01 0.06 0.04 -0.04 2.40 2.45 1k4sA1 GLN 559 HG3 -0.01 -0.02 0.05 -0.04 2.39 2.38 1k4sA1 GLN 559 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.89 1k4sA1 GLN 559 HE22 -0.01 0.06 -0.10 -0.04 7.69 7.60 1k4sA1 PRO 560 HA -0.04 0.09 0.39 -0.51 4.44 4.38 1k4sA1 PRO 560 HB2 -0.03 -0.03 0.13 -0.04 2.28 2.31 1k4sA1 PRO 560 HB3 -0.04 0.06 0.13 -0.04 2.02 2.12 1k4sA1 PRO 560 HG2 -0.02 0.04 0.11 -0.04 2.03 2.12 1k4sA1 PRO 560 HG3 -0.03 0.12 0.12 -0.04 2.03 2.20 1k4sA1 PRO 560 HD2 -0.02 0.05 0.23 -0.04 3.68 3.90 1k4sA1 PRO 560 HD3 -0.02 0.22 0.26 -0.04 3.65 4.07 1k4sA1 GLU 561 H -0.02 0.07 -0.28 -0.55 8.60 7.83 1k4sA1 GLU 561 HA -0.01 0.06 0.27 -0.75 4.29 3.85 1k4sA1 GLU 561 HB2 -0.00 0.01 -0.09 -0.04 2.09 1.96 1k4sA1 GLU 561 HB3 0.00 0.01 0.08 -0.04 1.99 2.04 1k4sA1 GLU 561 HG2 -0.00 0.03 0.02 -0.04 2.34 2.34 1k4sA1 GLU 561 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.29 1k4sA1 ASP 562 H -0.01 0.55 -0.44 -0.55 8.40 7.95 1k4sA1 ASP 562 HA -0.01 -0.04 0.59 -0.75 4.63 4.42 1k4sA1 ASP 562 HB2 -0.01 0.23 0.15 -0.04 2.71 3.04 1k4sA1 ASP 562 HB3 -0.01 0.11 0.08 -0.04 2.70 2.84 1k4sA1 ASP 563 H -0.01 0.03 0.19 -0.55 8.40 8.07 1k4sA1 ASP 563 HA -0.02 0.03 0.51 -0.75 4.63 4.40 1k4sA1 ASP 563 HB2 -0.01 -0.12 0.09 -0.04 2.71 2.62 1k4sA1 ASP 563 HB3 -0.02 0.12 -0.21 -0.04 2.70 2.54 1k4sA1 LEU 564 H -0.11 0.50 0.37 -0.55 8.37 8.58 1k4sA1 LEU 564 HA -0.15 0.08 0.30 -0.75 4.35 3.83 1k4sA1 LEU 564 HB2 -0.23 -0.01 -0.50 -0.04 1.64 0.85 1k4sA1 LEU 564 HB3 -0.50 0.03 -0.08 -0.04 1.64 1.04 1k4sA1 LEU 564 HG -0.92 0.02 -0.49 -0.04 1.64 0.21 1k4sA1 LEU 564 HD13 -0.15 0.02 -0.16 -0.04 0.93 0.60 1k4sA1 LEU 564 HD23 -0.91 -0.01 -0.15 -0.04 0.89 -0.22 1k4sA1 PHE 565 H -0.27 0.24 -0.05 -0.55 8.34 7.71 1k4sA1 PHE 565 HA -0.30 0.13 0.63 -0.75 4.62 4.32 1k4sA1 PHE 565 HB2 -0.16 0.11 0.23 -0.04 3.15 3.30 1k4sA1 PHE 565 HB3 -0.23 -0.05 0.07 -0.04 3.06 2.81 1k4sA1 PHE 565 HD2 -0.49 0.08 0.09 -0.04 7.28 6.92 1k4sA1 PHE 565 HE2 -0.39 -0.00 -0.03 -0.04 7.38 6.91 1k4sA1 PHE 565 HZ -0.58 -0.06 -0.13 -0.04 7.32 6.51 1k4sA1 ASP 566 H -0.01 0.53 -0.23 -0.55 8.40 8.14 1k4sA1 ASP 566 HA 0.00 -0.04 0.33 -0.75 4.63 4.17 1k4sA1 ASP 566 HB2 0.01 -0.16 0.11 -0.04 2.71 2.63 1k4sA1 ASP 566 HB3 0.00 0.24 0.09 -0.04 2.70 2.99 1k4sA1 ARG 567 H 0.00 0.06 0.12 -0.55 8.46 8.10 1k4sA1 ARG 567 HA -0.01 -0.06 0.35 -0.75 4.34 3.87 1k4sA1 ARG 567 HB2 0.00 0.24 0.05 -0.04 1.90 2.15 1k4sA1 ARG 567 HB3 -0.00 -0.11 0.19 -0.04 1.80 1.84 1k4sA1 ARG 567 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 1k4sA1 ARG 567 HG3 0.01 -0.00 -0.24 -0.04 1.67 1.41 1k4sA1 ARG 567 HD2 0.04 0.06 -0.08 -0.04 3.22 3.20 1k4sA1 ARG 567 HD3 0.02 -0.12 0.02 -0.04 3.22 3.10 1k4sA1 LEU 568 H -0.01 0.07 -0.18 -0.55 8.37 7.71 1k4sA1 LEU 568 HA -0.04 -0.14 0.33 -0.75 4.35 3.74 1k4sA1 LEU 568 HB2 -0.07 0.27 -0.41 -0.04 1.64 1.40 1k4sA1 LEU 568 HB3 -0.02 0.27 -0.04 -0.04 1.64 1.81 1k4sA1 LEU 568 HG -0.13 -0.06 0.04 -0.04 1.64 1.45 1k4sA1 LEU 568 HD13 -0.39 -0.02 -0.23 -0.04 0.93 0.24 1k4sA1 LEU 568 HD23 -0.11 -0.06 -0.15 -0.04 0.89 0.53 1k4sA1 ASN 569 H -0.03 0.12 0.16 -0.55 8.53 8.23 1k4sA1 ASN 569 HA -0.02 0.34 0.81 -0.75 4.76 5.14 1k4sA1 ASN 569 HB2 -0.01 -0.04 0.13 -0.04 2.88 2.92 1k4sA1 ASN 569 HB3 -0.01 0.11 -0.10 -0.04 2.79 2.74 1k4sA1 ASN 569 HD21 -0.01 0.04 -0.04 -0.04 7.03 6.98 1k4sA1 ASN 569 HD22 -0.01 0.09 -0.06 -0.04 7.74 7.72 1k4sA1 THR 570 H -0.02 0.22 0.11 -0.55 8.28 8.04 1k4sA1 THR 570 HA -0.02 0.14 0.28 -0.75 4.39 4.03 1k4sA1 THR 570 HB -0.01 0.03 -0.13 -0.04 4.32 4.17 1k4sA1 THR 570 HG23 -0.01 0.03 -0.33 -0.04 1.22 0.86 1k4sA1 GLY 571 H -0.01 0.10 -0.10 -0.55 8.43 7.87 1k4sA1 GLY 571 HA2 -0.01 0.08 0.30 -0.51 4.01 3.87 1k4sA1 GLY 571 HA3 -0.01 0.08 0.27 -0.51 4.01 3.85 1k4sA1 ILE 572 H -0.02 0.08 -0.38 -0.55 8.25 7.39 1k4sA1 ILE 572 HA -0.00 0.05 0.32 -0.75 4.18 3.80 1k4sA1 ILE 572 HB -0.04 0.11 0.16 -0.04 1.89 2.08 1k4sA1 ILE 572 HG12 -0.02 0.04 -0.00 -0.04 1.49 1.47 1k4sA1 ILE 572 HG13 -0.02 -0.12 0.03 -0.04 1.21 1.06 1k4sA1 ILE 572 HG23 -0.04 0.02 -0.10 -0.04 0.93 0.78 1k4sA1 ILE 572 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 1k4sA1 LEU 573 H -0.03 0.40 0.01 -0.55 8.37 8.20 1k4sA1 LEU 573 HA 0.01 0.02 0.32 -0.75 4.35 3.95 1k4sA1 LEU 573 HB2 -0.06 0.03 0.06 -0.04 1.64 1.64 1k4sA1 LEU 573 HB3 -0.02 0.11 0.19 -0.04 1.64 1.89 1k4sA1 LEU 573 HG 0.03 -0.07 -0.31 -0.04 1.64 1.24 1k4sA1 LEU 573 HD13 0.03 0.00 -0.04 -0.04 0.93 0.88 1k4sA1 LEU 573 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.75 1k4sA1 ASN 574 H 0.01 0.50 -0.29 -0.55 8.53 8.20 1k4sA1 ASN 574 HA 0.03 0.01 0.51 -0.75 4.76 4.56 1k4sA1 ASN 574 HB2 0.00 0.10 0.09 -0.04 2.88 3.03 1k4sA1 ASN 574 HB3 -0.00 0.09 0.06 -0.04 2.79 2.90 1k4sA1 ASN 574 HD21 0.00 -0.14 -0.09 -0.04 7.03 6.77 1k4sA1 ASN 574 HD22 -0.00 0.10 -0.27 -0.04 7.74 7.52 1k4sA1 LYS 575 H 0.02 0.56 0.05 -0.55 8.42 8.50 1k4sA1 LYS 575 HA 0.01 -0.01 0.34 -0.75 4.32 3.91 1k4sA1 LYS 575 HB2 0.01 -0.00 0.14 -0.04 1.87 1.98 1k4sA1 LYS 575 HB3 0.03 0.06 0.20 -0.04 1.79 2.04 1k4sA1 LYS 575 HG2 0.01 -0.05 -0.00 -0.04 1.46 1.38 1k4sA1 LYS 575 HG3 0.03 0.00 -0.10 -0.04 1.46 1.35 1k4sA1 LYS 575 HD2 0.01 0.00 0.16 -0.04 1.69 1.82 1k4sA1 LYS 575 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 1k4sA1 LYS 575 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1k4sA1 LYS 575 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 1k4sA1 HIS 576 H 0.12 0.54 -0.27 -0.55 8.41 8.26 1k4sA1 HIS 576 HA -0.01 -0.00 0.30 -0.75 4.63 4.17 1k4sA1 HIS 576 HB2 -0.01 -0.03 0.04 -0.04 3.26 3.22 1k4sA1 HIS 576 HB3 -0.00 0.18 0.14 -0.04 3.20 3.48 1k4sA1 HIS 576 HD2 -0.00 -0.02 -0.01 -0.04 6.97 6.89 1k4sA1 HIS 576 HE1 0.03 -0.00 -0.06 -0.04 7.75 7.68 1k4sA1 LEU 577 H 0.05 0.40 -0.03 -0.55 8.37 8.24 1k4sA1 LEU 577 HA -0.16 -0.04 0.29 -0.75 4.35 3.69 1k4sA1 LEU 577 HB2 -0.00 0.23 0.06 -0.04 1.64 1.89 1k4sA1 LEU 577 HB3 -0.03 -0.14 -0.26 -0.04 1.64 1.18 1k4sA1 LEU 577 HG 0.08 0.22 0.09 -0.04 1.64 1.99 1k4sA1 LEU 577 HD13 0.08 -0.09 -0.21 -0.04 0.93 0.66 1k4sA1 LEU 577 HD23 0.18 -0.02 -0.10 -0.04 0.89 0.92 1k4sA1 GLN 578 H -0.02 0.73 -0.26 -0.55 8.47 8.36 1k4sA1 GLN 578 HA -0.05 0.07 0.54 -0.75 4.36 4.17 1k4sA1 GLN 578 HB2 -0.02 0.01 0.10 -0.04 2.15 2.21 1k4sA1 GLN 578 HB3 -0.01 0.15 0.15 -0.04 2.02 2.26 1k4sA1 GLN 578 HG2 -0.02 -0.06 0.02 -0.04 2.40 2.30 1k4sA1 GLN 578 HG3 -0.02 0.01 -0.14 -0.04 2.39 2.20 1k4sA1 GLN 578 HE21 -0.03 -0.35 0.38 -0.04 6.97 6.92 1k4sA1 GLN 578 HE22 -0.03 0.10 0.04 -0.04 7.69 7.77 1k4sA1 ASP 579 H -0.03 0.52 -0.04 -0.55 8.40 8.30 1k4sA1 ASP 579 HA -0.03 -0.01 0.46 -0.75 4.63 4.31 1k4sA1 ASP 579 HB2 -0.01 0.11 0.15 -0.04 2.71 2.92 1k4sA1 ASP 579 HB3 -0.01 -0.08 0.09 -0.04 2.70 2.66 1k4sA1 LEU 580 H -0.12 0.35 -0.33 -0.55 8.37 7.72 1k4sA1 LEU 580 HA -0.08 0.00 0.47 -0.75 4.35 3.99 1k4sA1 LEU 580 HB2 -0.15 0.14 0.11 -0.04 1.64 1.70 1k4sA1 LEU 580 HB3 -0.11 -0.09 0.04 -0.04 1.64 1.44 1k4sA1 LEU 580 HG -0.26 0.04 -0.08 -0.04 1.64 1.30 1k4sA1 LEU 580 HD13 -0.82 -0.04 -0.20 -0.04 0.93 -0.18 1k4sA1 LEU 580 HD23 -0.09 -0.02 -0.05 -0.04 0.89 0.68 1k4sA1 MET 581 H -0.08 0.51 -0.11 -0.55 8.47 8.24 1k4sA1 MET 581 HA -0.06 0.01 0.49 -0.75 4.52 4.20 1k4sA1 MET 581 HB2 -0.09 0.13 -0.06 -0.04 2.15 2.09 1k4sA1 MET 581 HB3 -0.10 -0.09 -0.08 -0.04 2.03 1.72 1k4sA1 MET 581 HG2 -0.10 0.04 -0.30 -0.04 2.63 2.24 1k4sA1 MET 581 HG3 -0.08 -0.10 0.06 -0.04 2.56 2.40 1k4sA1 MET 581 HE3 -0.14 -0.02 -0.13 -0.04 2.10 1.77 1k4sA1 GLU 582 H -0.05 0.11 0.11 -0.55 8.60 8.23 1k4sA1 GLU 582 HA -0.04 0.08 0.57 -0.75 4.29 4.15 1k4sA1 GLY 583 H -0.04 0.15 0.24 -0.55 8.43 8.23 1k4sA1 GLY 583 HA2 -0.04 -0.03 0.28 -0.51 4.01 3.71 1k4sA1 GLY 583 HA3 -0.05 0.08 0.37 -0.51 4.01 3.90 1k4sA1 LEU 584 H -0.07 0.44 -0.34 -0.55 8.37 7.86 1k4sA1 LEU 584 HA -0.13 0.04 0.44 -0.75 4.35 3.95 1k4sA1 LEU 584 HB2 -0.10 0.03 -0.11 -0.04 1.64 1.41 1k4sA1 LEU 584 HB3 -0.08 0.01 -0.42 -0.04 1.64 1.11 1k4sA1 LEU 584 HG -0.09 -0.12 -0.17 -0.04 1.64 1.22 1k4sA1 LEU 584 HD13 -0.34 -0.01 -0.03 -0.04 0.93 0.51 1k4sA1 LEU 584 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.75 1k4sA1 THR 585 H -0.13 0.28 0.19 -0.55 8.28 8.07 1k4sA1 THR 585 HA -0.00 0.11 0.45 -0.75 4.39 4.19 1k4sA1 THR 585 HB -0.01 -0.16 0.02 -0.04 4.32 4.13 1k4sA1 THR 585 HG23 -0.03 0.03 -0.33 -0.04 1.22 0.86 1k4sA1 ALA 586 H 0.04 0.14 0.05 -0.55 8.40 8.09 1k4sA1 ALA 586 HA 0.24 0.13 0.20 -0.75 4.34 4.15 1k4sA1 ALA 586 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 1k4sA1 LYS 587 H 0.02 0.03 -0.21 -0.55 8.42 7.70 1k4sA1 LYS 587 HA 0.03 0.03 0.35 -0.75 4.32 3.98 1k4sA1 LYS 587 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.89 1k4sA1 LYS 587 HB3 -0.02 -0.04 0.08 -0.04 1.79 1.77 1k4sA1 LYS 587 HG2 -0.05 0.05 -0.12 -0.04 1.46 1.31 1k4sA1 LYS 587 HG3 -0.02 0.01 -0.12 -0.04 1.46 1.28 1k4sA1 LYS 587 HD2 -0.02 0.01 0.00 -0.04 1.69 1.64 1k4sA1 LYS 587 HD3 -0.03 -0.06 0.00 -0.04 1.68 1.56 1k4sA1 LYS 587 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.89 1k4sA1 LYS 587 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 1k4sA1 VAL 588 H -0.06 0.15 -0.13 -0.55 8.24 7.64 1k4sA1 VAL 588 HA -0.08 0.02 0.26 -0.75 4.13 3.58 1k4sA1 VAL 588 HB -0.43 0.03 0.07 -0.04 2.12 1.74 1k4sA1 VAL 588 HG13 -0.21 0.00 -0.08 -0.04 0.97 0.64 1k4sA1 VAL 588 HG23 -0.13 0.03 0.15 -0.04 0.95 0.96 1k4sA1 PHE 589 H -0.00 0.29 -0.28 -0.55 8.34 7.79 1k4sA1 PHE 589 HA 0.15 -0.04 0.38 -0.75 4.62 4.36 1k4sA1 PHE 589 HB2 0.04 0.15 0.10 -0.04 3.15 3.40 1k4sA1 PHE 589 HB3 0.08 0.12 -0.05 -0.04 3.06 3.17 1k4sA1 PHE 589 HD2 0.06 0.01 -0.03 -0.04 7.28 7.28 1k4sA1 PHE 589 HE2 -0.02 -0.03 -0.10 -0.04 7.38 7.20 1k4sA1 PHE 589 HZ 0.01 -0.00 -0.07 -0.04 7.32 7.21 1k4sA1 ARG 590 H 0.16 0.33 0.08 -0.55 8.46 8.48 1k4sA1 ARG 590 HA 0.07 0.09 0.39 -0.75 4.34 4.14 1k4sA1 ARG 590 HB2 0.04 -0.04 0.18 -0.04 1.90 2.04 1k4sA1 ARG 590 HB3 0.01 -0.01 0.07 -0.04 1.80 1.84 1k4sA1 ARG 590 HG2 0.03 0.12 0.01 -0.04 1.67 1.79 1k4sA1 ARG 590 HG3 0.06 -0.03 0.05 -0.04 1.67 1.72 1k4sA1 ARG 590 HD2 0.02 -0.11 -0.17 -0.04 3.22 2.91 1k4sA1 ARG 590 HD3 0.03 -0.11 0.01 -0.04 3.22 3.10 1k4sA1 THR 591 H 0.04 0.28 -0.21 -0.55 8.28 7.85 1k4sA1 THR 591 HA -0.01 0.02 0.27 -0.75 4.39 3.92 1k4sA1 THR 591 HB -0.00 0.24 0.13 -0.04 4.32 4.65 1k4sA1 THR 591 HG23 -0.17 -0.01 0.01 -0.04 1.22 1.02 1k4sA1 TYR 592 H 0.20 0.40 -0.23 -0.55 8.29 8.10 1k4sA1 TYR 592 HA 0.15 -0.07 0.35 -0.75 4.56 4.24 1k4sA1 TYR 592 HB2 0.04 -0.05 0.07 -0.04 3.06 3.08 1k4sA1 TYR 592 HB3 0.16 0.15 0.32 -0.04 2.98 3.57 1k4sA1 TYR 592 HD2 0.25 -0.00 -0.03 -0.04 7.15 7.33 1k4sA1 TYR 592 HE2 0.11 -0.00 -0.07 -0.04 6.85 6.84 1k4sA1 ASN 593 H 0.18 0.40 0.18 -0.55 8.53 8.75 1k4sA1 ASN 593 HA -0.43 -0.07 0.42 -0.75 4.76 3.92 1k4sA1 ASN 593 HB2 0.01 0.11 0.16 -0.04 2.88 3.11 1k4sA1 ASN 593 HB3 -0.04 -0.04 0.15 -0.04 2.79 2.82 1k4sA1 ASN 593 HD21 0.27 -0.05 0.02 -0.04 7.03 7.24 1k4sA1 ASN 593 HD22 0.10 -0.06 0.06 -0.04 7.74 7.80 1k4sA1 ALA 594 H -0.05 0.54 -0.44 -0.55 8.40 7.90 1k4sA1 ALA 594 HA -0.09 -0.03 0.32 -0.75 4.34 3.79 1k4sA1 ALA 594 HB3 -0.05 0.05 0.11 -0.04 1.41 1.48 1k4sA1 SER 595 H -0.14 0.52 0.21 -0.55 8.46 8.50 1k4sA1 SER 595 HA -0.20 0.00 0.43 -0.75 4.49 3.97 1k4sA1 SER 595 HB2 -0.62 -0.07 0.24 -0.04 3.95 3.45 1k4sA1 SER 595 HB3 -0.21 -0.13 0.34 -0.04 3.93 3.88 1k4sA1 ILE 596 H -0.23 0.44 -0.65 -0.55 8.25 7.27 1k4sA1 ILE 596 HA 0.01 0.08 0.85 -0.75 4.18 4.37 1k4sA1 ILE 596 HB -0.10 0.02 -0.05 -0.04 1.89 1.71 1k4sA1 ILE 596 HG12 0.00 0.00 -0.07 -0.04 1.49 1.39 1k4sA1 ILE 596 HG13 -0.03 -0.01 -0.21 -0.04 1.21 0.92 1k4sA1 ILE 596 HG23 -0.53 0.02 0.04 -0.04 0.93 0.42 1k4sA1 ILE 596 HD13 0.17 -0.02 0.02 -0.04 0.88 1.00 1k4sA1 THR 597 H -0.14 0.91 0.28 -0.55 8.28 8.78 1k4sA1 THR 597 HA -0.06 -0.02 0.37 -0.75 4.39 3.93 1k4sA1 THR 597 HB -0.06 -0.05 0.06 -0.04 4.32 4.22 1k4sA1 THR 597 HG23 -0.07 0.04 0.14 -0.04 1.22 1.29 1k4sA1 LEU 598 H -0.12 0.49 -0.31 -0.55 8.37 7.89 1k4sA1 LEU 598 HA -0.14 -0.00 0.34 -0.75 4.35 3.79 1k4sA1 LEU 598 HB2 -0.15 0.02 0.04 -0.04 1.64 1.50 1k4sA1 LEU 598 HB3 -0.15 0.08 0.02 -0.04 1.64 1.55 1k4sA1 LEU 598 HG -0.25 -0.10 -0.13 -0.04 1.64 1.11 1k4sA1 LEU 598 HD13 -0.22 -0.01 -0.08 -0.04 0.93 0.57 1k4sA1 LEU 598 HD23 -0.16 0.02 -0.28 -0.04 0.89 0.43 1k4sA1 GLN 599 H -0.07 0.29 -0.31 -0.55 8.47 7.83 1k4sA1 GLN 599 HA -0.01 -0.05 0.26 -0.75 4.36 3.81 1k4sA1 GLN 599 HB2 0.04 0.16 0.36 -0.04 2.15 2.68 1k4sA1 GLN 599 HB3 0.05 0.00 0.04 -0.04 2.02 2.08 1k4sA1 GLN 599 HG2 0.08 0.02 0.12 -0.04 2.40 2.58 1k4sA1 GLN 599 HG3 0.14 -0.05 0.12 -0.04 2.39 2.55 1k4sA1 GLN 599 HE21 0.05 -0.03 -0.05 -0.04 6.97 6.90 1k4sA1 GLN 599 HE22 0.07 0.11 -0.06 -0.04 7.69 7.77 1k4sA1 GLN 600 H -0.03 0.37 -0.66 -0.55 8.47 7.60 1k4sA1 GLN 600 HA 0.02 0.11 0.64 -0.75 4.36 4.38 1k4sA1 GLN 600 HB2 0.00 -0.02 0.02 -0.04 2.15 2.12 1k4sA1 GLN 600 HB3 -0.02 0.16 0.11 -0.04 2.02 2.23 1k4sA1 GLN 600 HG2 0.01 -0.07 -0.05 -0.04 2.40 2.24 1k4sA1 GLN 600 HG3 0.02 -0.02 0.01 -0.04 2.39 2.36 1k4sA1 GLN 600 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.90 1k4sA1 GLN 600 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.64 1k4sA1 GLN 601 H -0.07 0.46 0.13 -0.55 8.47 8.44 1k4sA1 GLN 601 HA -0.05 -0.04 0.50 -0.75 4.36 4.02 1k4sA1 GLN 601 HB2 -0.17 0.05 0.24 -0.04 2.15 2.23 1k4sA1 GLN 601 HB3 -0.13 -0.07 0.15 -0.04 2.02 1.93 1k4sA1 GLN 601 HG2 -0.10 0.21 0.11 -0.04 2.40 2.58 1k4sA1 GLN 601 HG3 -0.11 0.11 0.09 -0.04 2.39 2.45 1k4sA1 GLN 601 HE21 -0.04 -0.03 0.04 -0.04 6.97 6.90 1k4sA1 GLN 601 HE22 -0.06 0.02 0.10 -0.04 7.69 7.71 1k4sA1 LEU 602 H -0.13 0.39 -0.14 -0.55 8.37 7.95 1k4sA1 LEU 602 HA -0.02 0.04 0.19 -0.75 4.35 3.80 1k4sA1 LEU 602 HB2 -0.10 0.08 -0.09 -0.04 1.64 1.49 1k4sA1 LEU 602 HB3 0.02 0.02 0.03 -0.04 1.64 1.66 1k4sA1 LEU 602 HG -0.50 -0.06 -0.02 -0.04 1.64 1.02 1k4sA1 LEU 602 HD13 -0.91 -0.00 -0.11 -0.04 0.93 -0.14 1k4sA1 LEU 602 HD23 -0.86 0.01 -0.07 -0.04 0.89 -0.08 1k4sA1 LYS 603 H 0.03 0.25 -1.26 -0.55 8.42 6.89 1k4sA1 LYS 603 HA 0.17 0.10 0.74 -0.75 4.32 4.57 1k4sA1 LYS 603 HB2 0.09 0.07 0.08 -0.04 1.87 2.07 1k4sA1 LYS 603 HB3 0.05 0.22 0.21 -0.04 1.79 2.23 1k4sA1 LYS 603 HG2 0.06 -0.08 0.01 -0.04 1.46 1.41 1k4sA1 LYS 603 HG3 0.09 -0.02 0.07 -0.04 1.46 1.57 1k4sA1 LYS 603 HD2 0.10 0.05 0.02 -0.04 1.69 1.82 1k4sA1 LYS 603 HD3 0.08 -0.09 0.02 -0.04 1.68 1.65 1k4sA1 LYS 603 HE2 0.13 -0.05 0.02 -0.04 2.99 3.06 1k4sA1 LYS 603 HE3 0.16 -0.04 0.07 -0.04 2.99 3.14 1k4sA1 GLU 604 H 0.01 0.35 0.21 -0.55 8.60 8.63 1k4sA1 GLU 604 HA 0.02 0.13 0.84 -0.75 4.29 4.52 1k4sA1 GLU 604 HB2 -0.01 -0.03 0.30 -0.04 2.09 2.30 1k4sA1 GLU 604 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.95 1k4sA1 GLU 604 HG2 0.01 0.12 -0.01 -0.04 2.34 2.42 1k4sA1 GLU 604 HG3 0.00 -0.07 0.01 -0.04 2.34 2.24 1k4sA1 LEU 605 H -0.02 0.27 0.24 -0.55 8.37 8.30 1k4sA1 LEU 605 HA -0.02 0.00 0.26 -0.75 4.35 3.84 1k4sA1 LEU 605 HB2 -0.05 0.08 0.00 -0.04 1.64 1.63 1k4sA1 LEU 605 HB3 -0.03 -0.05 0.15 -0.04 1.64 1.66 1k4sA1 LEU 605 HG -0.04 0.01 0.16 -0.04 1.64 1.72 1k4sA1 LEU 605 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.74 1k4sA1 LEU 605 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.79 1k4sA1 THR 606 H -0.02 0.31 -1.24 -0.55 8.28 6.78 1k4sA1 THR 606 HA -0.08 0.05 0.80 -0.75 4.39 4.41 1k4sA1 THR 606 HB -0.08 0.11 -0.21 -0.04 4.32 4.10 1k4sA1 THR 606 HG23 -0.45 -0.01 -0.20 -0.04 1.22 0.51 1k4sA1 ALA 607 H -0.20 0.12 0.09 -0.55 8.40 7.85 1k4sA1 ALA 607 HA -0.16 0.29 0.88 -0.75 4.34 4.59 1k4sA1 ALA 607 HB3 -0.10 -0.04 0.02 -0.04 1.41 1.25 1k4sA1 PRO 608 HA -0.38 0.15 0.35 -0.51 4.44 4.05 1k4sA1 PRO 608 HB2 0.05 -0.14 0.16 -0.04 2.28 2.31 1k4sA1 PRO 608 HB3 0.24 0.05 0.08 -0.04 2.02 2.36 1k4sA1 PRO 608 HG2 0.08 0.00 0.12 -0.04 2.03 2.19 1k4sA1 PRO 608 HG3 0.18 0.13 0.10 -0.04 2.03 2.39 1k4sA1 PRO 608 HD2 -0.05 -0.01 0.24 -0.04 3.68 3.82 1k4sA1 PRO 608 HD3 -0.12 0.43 0.33 -0.04 3.65 4.25 1k4sA1 ASP 609 H -0.02 0.04 -0.04 -0.55 8.40 7.83 1k4sA1 ASP 609 HA 0.03 0.10 0.42 -0.75 4.63 4.42 1k4sA1 GLU 610 H -0.09 -0.05 -0.36 -0.55 8.60 7.56 1k4sA1 GLU 610 HA -0.04 -0.16 0.28 -0.75 4.29 3.60 1k4sA1 ASN 611 H -0.03 -0.02 0.16 -0.55 8.53 8.10 1k4sA1 ASN 611 HA -0.02 0.24 0.64 -0.75 4.76 4.87 1k4sA1 ILE 612 H -0.01 0.19 0.20 -0.55 8.25 8.08 1k4sA1 ILE 612 HA -0.02 0.15 0.33 -0.75 4.18 3.88 1k4sA1 ILE 612 HB -0.01 -0.04 0.22 -0.04 1.89 2.03 1k4sA1 ILE 612 HG12 -0.02 0.01 0.13 -0.04 1.49 1.57 1k4sA1 ILE 612 HG13 -0.04 0.05 0.07 -0.04 1.21 1.25 1k4sA1 ILE 612 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 1k4sA1 ILE 612 HD13 -0.02 0.03 0.12 -0.04 0.88 0.98 1k4sA1 PRO 613 HA 0.02 0.07 0.33 -0.51 4.44 4.35 1k4sA1 PRO 613 HB2 0.00 -0.01 0.03 -0.04 2.28 2.26 1k4sA1 PRO 613 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 1k4sA1 PRO 613 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 1k4sA1 PRO 613 HG3 0.00 0.07 0.08 -0.04 2.03 2.15 1k4sA1 PRO 613 HD2 -0.00 0.01 -0.07 -0.04 3.68 3.58 1k4sA1 PRO 613 HD3 -0.00 0.12 0.18 -0.04 3.65 3.91 1k4sA1 ALA 614 H 0.00 0.08 -0.39 -0.55 8.40 7.54 1k4sA1 ALA 614 HA 0.01 0.02 0.42 -0.75 4.34 4.03 1k4sA1 ALA 614 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1k4sA1 LYS 615 H -0.00 1.12 0.06 -0.55 8.42 9.04 1k4sA1 LYS 615 HA 0.03 -0.04 0.27 -0.75 4.32 3.82 1k4sA1 LYS 615 HB2 0.01 0.05 0.15 -0.04 1.87 2.04 1k4sA1 LYS 615 HB3 0.03 -0.03 -0.11 -0.04 1.79 1.64 1k4sA1 LYS 615 HG2 -0.07 -0.04 -0.52 -0.04 1.46 0.79 1k4sA1 LYS 615 HG3 -0.10 0.03 -0.31 -0.04 1.46 1.04 1k4sA1 LYS 615 HD2 -0.23 -0.06 -0.08 -0.04 1.69 1.28 1k4sA1 LYS 615 HD3 -0.20 -0.17 -0.04 -0.04 1.68 1.23 1k4sA1 LYS 615 HE2 -0.83 -0.02 -0.12 -0.04 2.99 1.97 1k4sA1 LYS 615 HE3 -0.26 0.24 -0.06 -0.04 2.99 2.87 1k4sA1 ILE 616 H 0.07 0.91 -0.24 -0.55 8.25 8.44 1k4sA1 ILE 616 HA 0.19 -0.01 0.29 -0.75 4.18 3.89 1k4sA1 ILE 616 HB 0.04 0.20 0.17 -0.04 1.89 2.27 1k4sA1 ILE 616 HG12 0.05 -0.05 -0.08 -0.04 1.49 1.36 1k4sA1 ILE 616 HG13 0.05 0.40 -0.13 -0.04 1.21 1.49 1k4sA1 ILE 616 HG23 0.01 -0.03 -0.15 -0.04 0.93 0.73 1k4sA1 ILE 616 HD13 0.02 -0.05 -0.10 -0.04 0.88 0.71 1k4sA1 LEU 617 H 0.05 0.52 0.03 -0.55 8.37 8.43 1k4sA1 LEU 617 HA 0.05 -0.07 0.42 -0.75 4.35 4.00 1k4sA1 LEU 617 HB2 0.03 0.00 0.20 -0.04 1.64 1.83 1k4sA1 LEU 617 HB3 0.03 0.15 0.26 -0.04 1.64 2.03 1k4sA1 LEU 617 HG 0.01 -0.04 0.04 -0.04 1.64 1.61 1k4sA1 LEU 617 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.78 1k4sA1 LEU 617 HD23 0.02 -0.03 0.05 -0.04 0.89 0.89 1k4sA1 SER 618 H 0.06 0.79 -0.15 -0.55 8.46 8.61 1k4sA1 SER 618 HA 0.01 -0.08 0.24 -0.75 4.49 3.91 1k4sA1 SER 618 HB2 0.10 0.25 0.17 -0.04 3.95 4.43 1k4sA1 SER 618 HB3 0.03 0.16 0.07 -0.04 3.93 4.14 1k4sA1 TYR 619 H 0.21 0.57 -0.35 -0.55 8.29 8.17 1k4sA1 TYR 619 HA -0.21 -0.02 0.37 -0.75 4.56 3.95 1k4sA1 TYR 619 HB2 -0.10 0.01 0.06 -0.04 3.06 2.99 1k4sA1 TYR 619 HB3 -0.06 0.29 0.26 -0.04 2.98 3.43 1k4sA1 TYR 619 HD2 -1.43 0.04 -0.19 -0.04 7.15 5.52 1k4sA1 TYR 619 HE2 -0.55 -0.01 -0.06 -0.04 6.85 6.18 1k4sA1 ASN 620 H 0.18 0.54 0.13 -0.55 8.53 8.83 1k4sA1 ASN 620 HA 0.08 -0.04 0.43 -0.75 4.76 4.47 1k4sA1 ASN 620 HB2 0.05 0.11 0.17 -0.04 2.88 3.17 1k4sA1 ASN 620 HB3 0.04 -0.07 0.04 -0.04 2.79 2.77 1k4sA1 ASN 620 HD21 0.06 0.01 -0.01 -0.04 7.03 7.05 1k4sA1 ASN 620 HD22 0.08 -0.03 0.02 -0.04 7.74 7.76 1k4sA1 ARG 621 H -0.01 0.66 -0.27 -0.55 8.46 8.28 1k4sA1 ARG 621 HA -0.04 -0.05 0.31 -0.75 4.34 3.81 1k4sA1 ARG 621 HB2 -0.04 0.24 0.01 -0.04 1.90 2.07 1k4sA1 ARG 621 HB3 -0.03 -0.09 0.06 -0.04 1.80 1.70 1k4sA1 ARG 621 HG2 -0.01 -0.12 -0.03 -0.04 1.67 1.48 1k4sA1 ARG 621 HG3 0.00 0.57 -0.10 -0.04 1.67 2.10 1k4sA1 ARG 621 HD2 -0.01 -0.06 -0.04 -0.04 3.22 3.06 1k4sA1 ARG 621 HD3 -0.00 -0.09 -0.18 -0.04 3.22 2.91 1k4sA1 ALA 622 H -0.18 0.57 -0.46 -0.55 8.40 7.78 1k4sA1 ALA 622 HA -0.14 -0.01 0.47 -0.75 4.34 3.91 1k4sA1 ALA 622 HB3 -0.35 0.04 0.10 -0.04 1.41 1.16 1k4sA1 ASN 623 H -0.25 0.40 -0.03 -0.55 8.53 8.11 1k4sA1 ASN 623 HA -0.16 -0.01 0.35 -0.75 4.76 4.19 1k4sA1 ASN 623 HB2 -0.07 0.12 0.09 -0.04 2.88 2.98 1k4sA1 ASN 623 HB3 -0.08 -0.07 0.10 -0.04 2.79 2.70 1k4sA1 ASN 623 HD21 -0.22 0.00 -0.04 -0.04 7.03 6.73 1k4sA1 ASN 623 HD22 -0.07 -0.04 0.01 -0.04 7.74 7.60 1k4sA1 ARG 624 H -0.08 0.36 -0.42 -0.55 8.46 7.77 1k4sA1 ARG 624 HA -0.03 0.00 0.39 -0.75 4.34 3.94 1k4sA1 ARG 624 HB2 -0.03 -0.02 0.07 -0.04 1.90 1.89 1k4sA1 ARG 624 HB3 -0.04 0.24 0.15 -0.04 1.80 2.11 1k4sA1 ARG 624 HG2 -0.03 0.00 -0.23 -0.04 1.67 1.38 1k4sA1 ARG 624 HG3 -0.02 -0.05 -0.02 -0.04 1.67 1.55 1k4sA1 ARG 624 HD2 -0.03 0.06 0.03 -0.04 3.22 3.24 1k4sA1 ARG 624 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1k4sA1 ALA 625 H -0.07 0.38 -0.11 -0.55 8.40 8.07 1k4sA1 ALA 625 HA -0.04 0.00 0.30 -0.75 4.34 3.85 1k4sA1 ALA 625 HB3 -0.06 0.06 0.13 -0.04 1.41 1.50 1k4sA1 VAL 626 H -0.08 0.22 -0.56 -0.55 8.24 7.26 1k4sA1 VAL 626 HA -0.07 0.06 0.46 -0.75 4.13 3.83 1k4sA1 VAL 626 HB -0.08 0.09 0.21 -0.04 2.12 2.30 1k4sA1 VAL 626 HG13 -0.09 -0.01 -0.00 -0.04 0.97 0.83 1k4sA1 VAL 626 HG23 -0.12 0.03 0.01 -0.04 0.95 0.82 1k4sA1 ALA 627 H -0.05 0.48 0.09 -0.55 8.40 8.37 1k4sA1 ALA 627 HA -0.08 -0.04 0.41 -0.75 4.34 3.87 1k4sA1 ALA 627 HB3 0.00 -0.00 0.13 -0.04 1.41 1.50 1k4sA1 ILE 628 H -0.04 0.25 -1.25 -0.55 8.25 6.66 1k4sA1 ILE 628 HA -0.02 -0.02 0.30 -0.75 4.18 3.69 1k4sA1 ILE 628 HB -0.03 0.14 0.09 -0.04 1.89 2.05 1k4sA1 ILE 628 HG12 -0.02 -0.05 0.03 -0.04 1.49 1.41 1k4sA1 ILE 628 HG13 -0.02 -0.03 0.11 -0.04 1.21 1.23 1k4sA1 ILE 628 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.73 1k4sA1 ILE 628 HD13 -0.02 -0.03 -0.09 -0.04 0.88 0.70 1k4sA1 LEU 629 H -0.04 0.19 -0.38 -0.55 8.37 7.59 1k4sA1 LEU 629 HA -0.01 0.20 0.98 -0.75 4.35 4.76 1k4sA1 LEU 629 HB2 -0.02 0.10 -0.01 -0.04 1.64 1.66 1k4sA1 LEU 629 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.54 1k4sA1 LEU 629 HG -0.06 -0.07 0.15 -0.04 1.64 1.62 1k4sA1 LEU 629 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.82 1k4sA1 LEU 629 HD23 -0.04 -0.04 0.09 -0.04 0.89 0.86 1k4sA1 CYS 630 H -0.08 0.05 0.05 -0.55 8.50 7.97 1k4sA1 CYS 630 HA -0.08 0.24 0.46 -0.75 4.58 4.44 1k4sA1 CYS 630 HB2 -0.34 -0.06 0.14 -0.04 2.97 2.67 1k4sA1 CYS 630 HB3 -0.80 -0.02 0.14 -0.04 2.97 2.25 1k4sA1 ASN 631 H 0.00 0.19 -0.63 -0.55 8.53 7.55 1k4sA1 ASN 631 HA 0.00 0.04 0.20 -0.75 4.76 4.25 1k4sA1 ASN 631 HB2 0.16 0.10 -0.32 -0.04 2.88 2.78 1k4sA1 ASN 631 HB3 0.14 0.05 0.13 -0.04 2.79 3.07 1k4sA1 ASN 631 HD21 -0.24 0.05 0.10 -0.04 7.03 6.89 1k4sA1 ASN 631 HD22 -0.15 0.05 0.00 -0.04 7.74 7.60 1k4sA1 HIS 632 H 0.13 -0.05 -1.10 -0.55 8.41 6.84 1k4sA1 HIS 632 HA 0.01 0.08 0.08 -0.75 4.63 4.05 1k4sA1 HIS 632 HB2 0.01 0.01 0.02 -0.04 3.26 3.25 1k4sA1 HIS 632 HB3 0.01 -0.05 0.04 -0.04 3.20 3.15 1k4sA1 HIS 632 HD2 0.03 0.20 -0.06 -0.04 6.97 7.10 1k4sA1 HIS 632 HE1 0.02 -0.01 -0.06 -0.04 7.75 7.65 1k4sA1 ARG 708 HA -0.00 0.19 0.24 -0.75 4.34 4.02 1k4sA1 ARG 708 HB2 0.00 -0.06 0.06 -0.04 1.90 1.87 1k4sA1 ARG 708 HB3 -0.00 0.01 0.21 -0.04 1.80 1.97 1k4sA1 ARG 708 HG2 0.00 -0.03 0.04 -0.04 1.67 1.64 1k4sA1 ARG 708 HG3 -0.00 0.03 0.06 -0.04 1.67 1.72 1k4sA1 ARG 708 HD2 0.00 0.01 0.03 -0.04 3.22 3.23 1k4sA1 ARG 708 HD3 0.00 -0.03 0.05 -0.04 3.22 3.20 1k4sA1 GLU 709 H -0.00 0.01 0.13 -0.55 8.60 8.20 1k4sA1 GLU 709 HA -0.00 0.25 0.97 -0.75 4.29 4.76 1k4sA1 GLU 709 HB2 -0.00 0.02 0.07 -0.04 2.09 2.13 1k4sA1 GLU 709 HB3 -0.00 -0.07 0.10 -0.04 1.99 1.98 1k4sA1 GLU 709 HG2 -0.00 0.05 0.00 -0.04 2.34 2.35 1k4sA1 GLU 709 HG3 -0.00 -0.04 -0.01 -0.04 2.34 2.25 1k4sA1 GLU 710 H -0.00 0.09 0.15 -0.55 8.60 8.29 1k4sA1 GLU 710 HA -0.01 0.13 0.48 -0.75 4.29 4.14 1k4sA1 GLU 710 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.13 1k4sA1 GLU 710 HB3 -0.00 0.01 0.01 -0.04 1.99 1.97 1k4sA1 GLU 710 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 1k4sA1 GLU 710 HG3 -0.01 0.02 0.07 -0.04 2.34 2.38 1k4sA1 ASN 711 H -0.00 0.04 -0.25 -0.55 8.53 7.77 1k4sA1 ASN 711 HA -0.01 0.11 0.65 -0.75 4.76 4.76 1k4sA1 ASN 711 HB2 -0.00 0.03 -0.09 -0.04 2.88 2.78 1k4sA1 ASN 711 HB3 0.00 0.02 0.15 -0.04 2.79 2.93 1k4sA1 ASN 711 HD21 0.01 0.23 -0.75 -0.04 7.03 6.47 1k4sA1 ASN 711 HD22 0.01 -0.03 0.05 -0.04 7.74 7.73 1k4sA1 LYS 712 H -0.01 -0.08 0.10 -0.55 8.42 7.88 1k4sA1 LYS 712 HA -0.01 0.11 0.41 -0.75 4.32 4.08 1k4sA1 GLN 713 H -0.01 -0.25 0.35 -0.55 8.47 8.02 1k4sA1 GLN 713 HA -0.02 0.19 0.77 -0.75 4.36 4.55 1k4sA1 GLN 713 HB2 -0.02 0.07 -0.02 -0.04 2.15 2.14 1k4sA1 GLN 713 HB3 -0.02 0.08 -0.00 -0.04 2.02 2.04 1k4sA1 GLN 713 HG2 -0.02 0.08 -0.06 -0.04 2.40 2.36 1k4sA1 GLN 713 HG3 -0.01 -0.15 -0.17 -0.04 2.39 2.02 1k4sA1 GLN 713 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 1k4sA1 GLN 713 HE22 -0.01 0.06 -0.10 -0.04 7.69 7.60 1k4sA1 ILE 714 H -0.00 -0.19 0.40 -0.55 8.25 7.90 1k4sA1 ILE 714 HA 0.00 0.17 0.68 -0.75 4.18 4.29 1k4sA1 ILE 714 HB 0.00 -0.11 0.37 -0.04 1.89 2.12 1k4sA1 ILE 714 HG12 -0.00 -0.07 0.03 -0.04 1.49 1.41 1k4sA1 ILE 714 HG13 0.01 0.04 0.03 -0.04 1.21 1.24 1k4sA1 ILE 714 HG23 0.02 0.04 -0.03 -0.04 0.93 0.92 1k4sA1 ILE 714 HD13 0.02 0.03 -0.01 -0.04 0.88 0.88 1k4sA1 ALA 715 H 0.01 0.11 0.16 -0.55 8.40 8.14 1k4sA1 ALA 715 HA 0.00 0.10 0.51 -0.75 4.34 4.19 1k4sA1 ALA 715 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 1k4sA1 LEU 716 H 0.01 0.05 0.03 -0.55 8.37 7.92 1k4sA1 LEU 716 HA 0.03 0.18 0.32 -0.75 4.35 4.12 1k4sA1 LEU 716 HB2 0.03 0.04 0.16 -0.04 1.64 1.82 1k4sA1 LEU 716 HB3 0.02 0.08 0.10 -0.04 1.64 1.80 1k4sA1 LEU 716 HG 0.03 -0.23 0.15 -0.04 1.64 1.55 1k4sA1 LEU 716 HD13 0.02 0.04 0.05 -0.04 0.93 0.99 1k4sA1 LEU 716 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1k4sA1 GLY 717 H 0.04 0.12 0.10 -0.55 8.43 8.14 1k4sA1 GLY 717 HA2 0.07 0.11 0.38 -0.51 4.01 4.06 1k4sA1 GLY 717 HA3 0.06 0.04 0.32 -0.51 4.01 3.91 1k4sA1 THR 718 H 0.04 0.08 -0.16 -0.55 8.28 7.69 1k4sA1 THR 718 HA 0.05 0.04 0.28 -0.75 4.39 4.00 1k4sA1 THR 718 HB 0.08 0.14 -0.23 -0.04 4.32 4.27 1k4sA1 THR 718 HG23 0.09 0.02 -0.14 -0.04 1.22 1.15 1k4sA1 SER 719 H 0.10 0.27 0.37 -0.55 8.46 8.65 1k4sA1 SER 719 HA 0.07 0.05 0.40 -0.75 4.49 4.26 1k4sA1 SER 719 HB2 0.00 0.03 0.01 -0.04 3.95 3.95 1k4sA1 SER 719 HB3 0.04 -0.04 0.16 -0.04 3.93 4.05 1k4sA1 LYS 720 H 0.06 0.43 0.10 -0.55 8.42 8.45 1k4sA1 LYS 720 HA 0.06 0.12 0.33 -0.75 4.32 4.08 1k4sA1 LYS 720 HB2 0.09 0.04 0.13 -0.04 1.87 2.08 1k4sA1 LYS 720 HB3 0.09 -0.21 0.09 -0.04 1.79 1.72 1k4sA1 LYS 720 HG2 0.14 0.06 -0.06 -0.04 1.46 1.56 1k4sA1 LYS 720 HG3 0.22 0.01 -0.02 -0.04 1.46 1.63 1k4sA1 LYS 720 HD2 0.10 -0.11 -0.06 -0.04 1.69 1.59 1k4sA1 LYS 720 HD3 0.11 0.05 -0.41 -0.04 1.68 1.38 1k4sA1 LYS 720 HE2 -0.05 0.04 -0.12 -0.04 2.99 2.82 1k4sA1 LYS 720 HE3 0.26 0.06 -0.07 -0.04 2.99 3.21 1k4sA1 LEU 721 H 0.08 -0.10 -0.82 -0.55 8.37 6.97 1k4sA1 LEU 721 HA 0.09 -0.05 0.16 -0.75 4.35 3.80 1k4sA1 LEU 721 HB2 0.07 0.09 -0.17 -0.04 1.64 1.59 1k4sA1 LEU 721 HB3 0.06 0.07 -0.11 -0.04 1.64 1.62 1k4sA1 LEU 721 HG 0.03 0.05 0.01 -0.04 1.64 1.69 1k4sA1 LEU 721 HD13 0.04 -0.07 0.01 -0.04 0.93 0.87 1k4sA1 LEU 721 HD23 0.03 -0.05 0.02 -0.04 0.89 0.85 1k4sA1 ASN 722 H 0.10 0.41 -0.65 -0.55 8.53 7.84 1k4sA1 ASN 722 HA 0.22 0.12 0.30 -0.75 4.76 4.65 1k4sA1 ASN 722 HB2 0.10 -0.07 0.09 -0.04 2.88 2.96 1k4sA1 ASN 722 HB3 0.13 0.17 0.05 -0.04 2.79 3.10 1k4sA1 ASN 722 HD21 0.04 -0.07 -0.06 -0.04 7.03 6.91 1k4sA1 ASN 722 HD22 0.05 -0.01 -0.04 -0.04 7.74 7.70 1k4sA1 LEU 724 HA 0.00 -0.10 0.34 -0.75 4.35 3.83 1k4sA1 LEU 724 HB2 -0.08 -0.02 -0.08 -0.04 1.64 1.41 1k4sA1 LEU 724 HB3 -0.14 -0.02 -0.01 -0.04 1.64 1.43 1k4sA1 LEU 724 HG -0.04 -0.01 -0.08 -0.04 1.64 1.47 1k4sA1 LEU 724 HD13 -0.01 0.02 -0.24 -0.04 0.93 0.67 1k4sA1 LEU 724 HD23 -0.10 0.02 -0.28 -0.04 0.89 0.49 1k4sA1 ASP 725 H -0.23 0.08 0.15 -0.55 8.40 7.85 1k4sA1 ASP 725 HA -1.35 0.14 0.51 -0.75 4.63 3.17 1k4sA1 ASP 725 HB2 -0.23 0.08 0.17 -0.04 2.71 2.70 1k4sA1 ASP 725 HB3 -0.31 -0.03 0.19 -0.04 2.70 2.51 1k4sA1 PRO 726 HA -0.30 0.07 0.43 -0.51 4.44 4.13 1k4sA1 PRO 726 HB2 -0.80 -0.03 -0.03 -0.04 2.28 1.37 1k4sA1 PRO 726 HB3 -1.32 0.14 0.09 -0.04 2.02 0.88 1k4sA1 PRO 726 HG2 -0.80 -0.08 0.09 -0.04 2.03 1.20 1k4sA1 PRO 726 HG3 -0.89 0.10 0.06 -0.04 2.03 1.26 1k4sA1 PRO 726 HD2 -0.99 0.03 0.28 -0.04 3.68 2.96 1k4sA1 PRO 726 HD3 -0.77 0.42 0.26 -0.04 3.65 3.52 1k4sA1 ARG 727 H -0.48 0.17 -0.19 -0.55 8.46 7.41 1k4sA1 ARG 727 HA -0.46 0.12 0.29 -0.75 4.34 3.54 1k4sA1 ARG 727 HB2 -0.55 -0.05 -0.01 -0.04 1.90 1.25 1k4sA1 ARG 727 HB3 -1.64 0.04 -0.03 -0.04 1.80 0.12 1k4sA1 ARG 727 HG2 -0.46 0.17 0.10 -0.04 1.67 1.44 1k4sA1 ARG 727 HG3 -0.39 -0.08 0.07 -0.04 1.67 1.24 1k4sA1 ARG 727 HD2 -0.52 0.00 -0.02 -0.04 3.22 2.64 1k4sA1 ARG 727 HD3 0.04 0.06 0.01 -0.04 3.22 3.29 1k4sA1 ILE 728 H -0.12 0.22 -0.58 -0.55 8.25 7.22 1k4sA1 ILE 728 HA 0.28 0.05 0.21 -0.75 4.18 3.96 1k4sA1 ILE 728 HB -0.07 0.16 0.11 -0.04 1.89 2.05 1k4sA1 ILE 728 HG12 0.30 -0.10 0.03 -0.04 1.49 1.67 1k4sA1 ILE 728 HG13 0.15 -0.13 0.02 -0.04 1.21 1.22 1k4sA1 ILE 728 HG23 0.02 0.01 -0.13 -0.04 0.93 0.79 1k4sA1 ILE 728 HD13 -0.20 -0.01 0.13 -0.04 0.88 0.76 1k4sA1 THR 729 H -0.08 0.17 -0.11 -0.55 8.28 7.71 1k4sA1 THR 729 HA 0.01 0.02 0.22 -0.75 4.39 3.88 1k4sA1 THR 729 HB -0.09 0.05 0.07 -0.04 4.32 4.31 1k4sA1 THR 729 HG23 -0.21 -0.02 -0.06 -0.04 1.22 0.89 1k4sA1 VAL 730 H -0.07 0.65 -0.33 -0.55 8.24 7.93 1k4sA1 VAL 730 HA 0.02 -0.07 0.25 -0.75 4.13 3.57 1k4sA1 VAL 730 HB -0.15 0.15 0.12 -0.04 2.12 2.20 1k4sA1 VAL 730 HG13 -0.08 0.04 -0.16 -0.04 0.97 0.73 1k4sA1 VAL 730 HG23 -0.17 0.06 -0.27 -0.04 0.95 0.52 1k4sA1 ALA 731 H 0.04 0.69 0.07 -0.55 8.40 8.66 1k4sA1 ALA 731 HA 0.06 -0.17 0.11 -0.75 4.34 3.59 1k4sA1 ALA 731 HB3 0.21 0.03 0.10 -0.04 1.41 1.71 1k4sA1 TRP 732 H 0.37 0.48 -0.61 -0.55 7.97 7.66 1k4sA1 TRP 732 HA 0.19 0.06 0.49 -0.75 4.62 4.62 1k4sA1 TRP 732 HB2 0.13 -0.00 0.00 -0.04 3.23 3.32 1k4sA1 TRP 732 HB3 0.11 0.31 0.14 -0.04 3.23 3.75 1k4sA1 TRP 732 HD1 0.21 0.12 -0.03 -0.04 7.22 7.47 1k4sA1 TRP 732 HE1 -0.03 0.03 -0.09 -0.04 10.20 10.08 1k4sA1 TRP 732 HE3 0.03 0.17 -0.07 -0.04 7.59 7.68 1k4sA1 TRP 732 HZ2 0.07 0.05 -0.15 -0.04 7.44 7.37 1k4sA1 TRP 732 HZ3 -0.20 -0.07 -0.11 -0.04 7.13 6.71 1k4sA1 TRP 732 HH2 -0.06 -0.06 -0.18 -0.04 7.19 6.86 1k4sA1 CYS 733 H 0.40 0.62 0.15 -0.55 8.50 9.12 1k4sA1 CYS 733 HA -0.38 0.00 0.47 -0.75 4.58 3.92 1k4sA1 CYS 733 HB2 0.08 0.17 0.23 -0.04 2.97 3.41 1k4sA1 CYS 733 HB3 -0.01 0.10 0.11 -0.04 2.97 3.13 1k4sA1 LYS 734 H 0.01 0.49 -0.22 -0.55 8.42 8.15 1k4sA1 LYS 734 HA -0.07 0.02 0.44 -0.75 4.32 3.95 1k4sA1 LYS 734 HB2 -0.04 0.06 0.24 -0.04 1.87 2.09 1k4sA1 LYS 734 HB3 -0.05 -0.06 0.09 -0.04 1.79 1.73 1k4sA1 LYS 734 HG2 0.02 0.40 -0.20 -0.04 1.46 1.64 1k4sA1 LYS 734 HG3 -0.01 -0.09 -0.22 -0.04 1.46 1.10 1k4sA1 LYS 734 HD2 -0.03 -0.05 -0.05 -0.04 1.69 1.52 1k4sA1 LYS 734 HD3 -0.01 0.01 -0.11 -0.04 1.68 1.53 1k4sA1 LYS 734 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1k4sA1 LYS 734 HE3 -0.02 -0.05 -0.06 -0.04 2.99 2.82 1k4sA1 LYS 735 H -0.11 0.79 0.12 -0.55 8.42 8.67 1k4sA1 LYS 735 HA -0.37 -0.08 0.32 -0.75 4.32 3.43 1k4sA1 TRP 736 H -0.22 0.05 -1.07 -0.55 7.97 6.19 1k4sA1 TRP 736 HA -0.18 0.15 0.85 -0.75 4.62 4.68 1k4sA1 TRP 736 HB2 -0.74 0.08 -0.05 -0.04 3.23 2.48 1k4sA1 TRP 736 HB3 -0.36 -0.04 0.05 -0.04 3.23 2.84 1k4sA1 TRP 736 HD1 -0.65 0.12 -0.07 -0.04 7.22 6.58 1k4sA1 TRP 736 HE1 0.00 0.03 -0.05 -0.04 10.20 10.13 1k4sA1 TRP 736 HE3 -0.12 -0.00 0.10 -0.04 7.59 7.53 1k4sA1 TRP 736 HZ2 -0.00 -0.00 -0.03 -0.04 7.44 7.36 1k4sA1 TRP 736 HZ3 -0.05 -0.04 0.07 -0.04 7.13 7.07 1k4sA1 TRP 736 HH2 -0.02 -0.10 0.02 -0.04 7.19 7.04 1k4sA1 GLY 737 H -0.13 0.33 0.05 -0.55 8.43 8.13 1k4sA1 GLY 737 HA2 -0.07 -0.07 0.39 -0.51 4.01 3.75 1k4sA1 GLY 737 HA3 -0.05 -0.03 0.50 -0.51 4.01 3.93 1k4sA1 VAL 738 H -0.15 0.81 0.19 -0.55 8.24 8.55 1k4sA1 VAL 738 HA -0.09 0.22 0.89 -0.75 4.13 4.40 1k4sA1 VAL 738 HB -0.13 -0.11 0.06 -0.04 2.12 1.89 1k4sA1 VAL 738 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.76 1k4sA1 VAL 738 HG23 -0.79 0.06 -0.14 -0.04 0.95 0.04 1k4sA1 PRO 739 HA -0.01 0.01 0.37 -0.51 4.44 4.30 1k4sA1 PRO 739 HB2 -0.00 -0.07 0.10 -0.04 2.28 2.27 1k4sA1 PRO 739 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 1k4sA1 PRO 739 HG2 -0.01 -0.05 0.11 -0.04 2.03 2.05 1k4sA1 PRO 739 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 1k4sA1 PRO 739 HD2 -0.03 0.11 0.24 -0.04 3.68 3.96 1k4sA1 PRO 739 HD3 -0.03 0.24 0.19 -0.04 3.65 4.01 1k4sA1 ILE 740 H -0.01 0.20 0.28 -0.55 8.25 8.17 1k4sA1 ILE 740 HA -0.04 0.09 0.35 -0.75 4.18 3.83 1k4sA1 ILE 740 HB 0.02 -0.02 -0.01 -0.04 1.89 1.84 1k4sA1 ILE 740 HG12 -0.00 0.11 0.09 -0.04 1.49 1.64 1k4sA1 ILE 740 HG13 -0.00 -0.08 0.19 -0.04 1.21 1.28 1k4sA1 ILE 740 HG23 -0.02 0.00 -0.04 -0.04 0.93 0.83 1k4sA1 ILE 740 HD13 0.00 0.00 -0.03 -0.04 0.88 0.82 1k4sA1 GLU 741 H 0.02 0.03 -0.34 -0.55 8.60 7.76 1k4sA1 GLU 741 HA 0.05 0.30 0.33 -0.75 4.29 4.22 1k4sA1 LYS 742 H -0.01 0.55 -0.40 -0.55 8.42 8.01 1k4sA1 LYS 742 HA -0.00 -0.04 0.27 -0.75 4.32 3.80 1k4sA1 ILE 743 H -0.11 0.26 -0.10 -0.55 8.25 7.75 1k4sA1 ILE 743 HA -0.11 0.09 0.57 -0.75 4.18 3.97 1k4sA1 ILE 743 HB -0.47 0.03 0.06 -0.04 1.89 1.47 1k4sA1 ILE 743 HG12 -1.23 0.02 -0.05 -0.04 1.49 0.18 1k4sA1 ILE 743 HG13 -0.52 -0.01 -0.05 -0.04 1.21 0.59 1k4sA1 ILE 743 HG23 -0.50 -0.02 -0.14 -0.04 0.93 0.23 1k4sA1 ILE 743 HD13 -0.12 -0.03 -0.19 -0.04 0.88 0.50 1k4sA1 TYR 744 H -0.01 0.60 -0.05 -0.55 8.29 8.28 1k4sA1 TYR 744 HA 0.03 0.11 0.98 -0.75 4.56 4.92 1k4sA1 TYR 744 HB2 0.05 -0.02 -0.06 -0.04 3.06 2.98 1k4sA1 TYR 744 HB3 0.06 -0.03 -0.21 -0.04 2.98 2.76 1k4sA1 TYR 744 HD2 0.10 0.11 -0.24 -0.04 7.15 7.08 1k4sA1 TYR 744 HE2 -0.05 -0.01 -0.09 -0.04 6.85 6.66 1k4sA1 ASN 745 H 0.11 0.07 0.07 -0.55 8.53 8.23 1k4sA1 ASN 745 HA 0.06 0.24 0.50 -0.75 4.76 4.81 1k4sA1 ASN 745 HB2 0.03 0.06 0.13 -0.04 2.88 3.07 1k4sA1 ASN 745 HB3 0.04 0.11 0.10 -0.04 2.79 3.01 1k4sA1 ASN 745 HD21 0.01 -0.14 0.07 -0.04 7.03 6.93 1k4sA1 ASN 745 HD22 0.02 0.15 0.08 -0.04 7.74 7.95 1k4sA1 LYS 746 H 0.03 0.19 0.14 -0.55 8.42 8.23 1k4sA1 LYS 746 HA 0.04 0.14 0.31 -0.75 4.32 4.05 1k4sA1 LYS 746 HB2 0.04 0.07 0.15 -0.04 1.87 2.08 1k4sA1 LYS 746 HB3 0.03 -0.09 0.20 -0.04 1.79 1.89 1k4sA1 LYS 746 HG2 0.04 0.05 -0.00 -0.04 1.46 1.51 1k4sA1 LYS 746 HG3 0.04 -0.00 -0.26 -0.04 1.46 1.19 1k4sA1 LYS 746 HD2 0.05 -0.04 0.01 -0.04 1.69 1.67 1k4sA1 LYS 746 HD3 0.05 0.03 0.00 -0.04 1.68 1.72 1k4sA1 LYS 746 HE2 0.07 -0.03 -0.06 -0.04 2.99 2.92 1k4sA1 LYS 746 HE3 0.07 0.03 -0.03 -0.04 2.99 3.02 1k4sA1 THR 747 H 0.01 0.14 0.01 -0.55 8.28 7.89 1k4sA1 THR 747 HA -0.01 0.09 0.35 -0.75 4.39 4.07 1k4sA1 THR 747 HB -0.03 0.08 0.01 -0.04 4.32 4.34 1k4sA1 THR 747 HG23 0.01 0.02 0.07 -0.04 1.22 1.28 1k4sA1 GLN 748 H -0.06 0.06 -0.42 -0.55 8.47 7.50 1k4sA1 GLN 748 HA -0.35 0.13 0.51 -0.75 4.36 3.90 1k4sA1 GLN 748 HB2 -0.37 0.08 0.02 -0.04 2.15 1.85 1k4sA1 GLN 748 HB3 -0.13 -0.03 0.03 -0.04 2.02 1.85 1k4sA1 GLN 748 HG2 -0.02 0.28 -0.04 -0.04 2.40 2.59 1k4sA1 GLN 748 HG3 -0.11 0.08 -0.12 -0.04 2.39 2.19 1k4sA1 GLN 748 HE21 0.04 0.12 0.05 -0.04 6.97 7.13 1k4sA1 GLN 748 HE22 -0.01 -0.06 0.01 -0.04 7.69 7.59 1k4sA1 ARG 749 H -0.05 0.58 -0.19 -0.55 8.46 8.24 1k4sA1 ARG 749 HA 0.02 0.02 0.42 -0.75 4.34 4.05 1k4sA1 ARG 749 HB2 0.11 -0.09 -0.07 -0.04 1.90 1.81 1k4sA1 ARG 749 HB3 0.09 0.32 -0.16 -0.04 1.80 2.01 1k4sA1 ARG 749 HG2 0.03 0.23 0.13 -0.04 1.67 2.03 1k4sA1 ARG 749 HG3 0.05 -0.07 -0.33 -0.04 1.67 1.28 1k4sA1 ARG 749 HD2 0.06 -0.04 -0.08 -0.04 3.22 3.12 1k4sA1 ARG 749 HD3 0.06 -0.03 -0.13 -0.04 3.22 3.08 1k4sA1 GLU 750 H -0.05 0.61 -0.18 -0.55 8.60 8.44 1k4sA1 GLU 750 HA 0.08 0.01 0.32 -0.75 4.29 3.94 1k4sA1 GLU 750 HB2 -0.01 0.22 0.14 -0.04 2.09 2.40 1k4sA1 GLU 750 HB3 0.07 -0.06 0.01 -0.04 1.99 1.98 1k4sA1 GLU 750 HG2 0.07 -0.02 -0.04 -0.04 2.34 2.31 1k4sA1 GLU 750 HG3 0.03 0.22 -0.39 -0.04 2.34 2.16 1k4sA1 LYS 751 H -0.23 0.26 -0.37 -0.55 8.42 7.53 1k4sA1 LYS 751 HA 0.08 0.01 0.28 -0.75 4.32 3.94 1k4sA1 LYS 751 HB2 -0.20 -0.06 0.06 -0.04 1.87 1.63 1k4sA1 LYS 751 HB3 -0.83 0.16 0.07 -0.04 1.79 1.14 1k4sA1 LYS 751 HG2 0.11 0.02 -0.30 -0.04 1.46 1.24 1k4sA1 LYS 751 HG3 0.09 -0.03 -0.09 -0.04 1.46 1.39 1k4sA1 LYS 751 HD2 -0.09 -0.08 0.01 -0.04 1.69 1.49 1k4sA1 LYS 751 HD3 -0.25 0.05 -0.03 -0.04 1.68 1.41 1k4sA1 LYS 751 HE2 0.39 -0.00 -0.02 -0.04 2.99 3.32 1k4sA1 LYS 751 HE3 0.15 -0.06 0.00 -0.04 2.99 3.05 1k4sA1 PHE 752 H -0.32 0.29 -0.46 -0.55 8.34 7.30 1k4sA1 PHE 752 HA -0.33 0.14 0.62 -0.75 4.62 4.30 1k4sA1 PHE 752 HB2 -0.24 0.05 0.06 -0.04 3.15 2.97 1k4sA1 PHE 752 HB3 -0.58 -0.16 0.12 -0.04 3.06 2.40 1k4sA1 PHE 752 HD2 -0.30 -0.01 -0.18 -0.04 7.28 6.75 1k4sA1 PHE 752 HE2 -0.51 -0.00 -0.09 -0.04 7.38 6.73 1k4sA1 PHE 752 HZ -0.16 0.10 -0.10 -0.04 7.32 7.12 1k4sA1 ALA 753 H 0.21 0.36 -0.79 -0.55 8.40 7.64 1k4sA1 ALA 753 HA 0.01 -0.07 0.43 -0.75 4.34 3.96 1k4sA1 ALA 753 HB3 0.25 0.02 0.17 -0.04 1.41 1.81 1k4sA1 TRP 754 H -0.46 0.25 0.09 -0.55 7.97 7.30 1k4sA1 TRP 754 HA -1.94 0.00 0.27 -0.75 4.62 2.20 1k4sA1 TRP 754 HB2 -2.23 -0.02 0.01 -0.04 3.23 0.95 1k4sA1 TRP 754 HB3 -2.71 0.16 0.27 -0.04 3.23 0.91 1k4sA1 TRP 754 HD1 0.03 0.21 -0.79 -0.04 7.22 6.62 1k4sA1 TRP 754 HE1 0.26 0.67 0.21 -0.04 10.20 11.31 1k4sA1 TRP 754 HE3 -0.41 0.04 -0.13 -0.04 7.59 7.05 1k4sA1 TRP 754 HZ2 0.26 0.08 -0.05 -0.04 7.44 7.69 1k4sA1 TRP 754 HZ3 0.38 0.03 0.00 -0.04 7.13 7.51 1k4sA1 TRP 754 HH2 0.12 0.04 -0.00 -0.04 7.19 7.31 1k4sA1 ALA 755 H -2.41 0.23 -0.05 -0.55 8.40 5.62 1k4sA1 ALA 755 HA -0.64 0.12 0.24 -0.75 4.34 3.31 1k4sA1 ALA 755 HB3 -1.39 -0.00 0.04 -0.04 1.41 0.01 1k4sA1 ILE 756 H -0.47 0.27 -0.25 -0.55 8.25 7.25 1k4sA1 ILE 756 HA -0.14 0.03 0.24 -0.75 4.18 3.55 1k4sA1 ILE 756 HB -0.03 0.02 0.00 -0.04 1.89 1.84 1k4sA1 ILE 756 HG12 -0.22 0.23 0.24 -0.04 1.49 1.70 1k4sA1 ILE 756 HG13 -0.09 -0.68 0.10 -0.04 1.21 0.51 1k4sA1 ILE 756 HG23 -0.02 0.01 -0.05 -0.04 0.93 0.83 1k4sA1 ILE 756 HD13 0.04 0.02 -0.03 -0.04 0.88 0.87 1k4sA1 ASP 757 H -0.06 -0.07 -0.08 -0.55 8.40 7.65 1k4sA1 ASP 757 HA 0.05 -0.03 0.26 -0.75 4.63 4.16 1k4sA1 ASP 757 HB2 0.21 -0.04 0.06 -0.04 2.71 2.89 1k4sA1 ASP 757 HB3 0.21 -0.05 0.09 -0.04 2.70 2.90 1k4sA1 MET 758 H -0.16 0.87 -0.14 -0.55 8.47 8.49 1k4sA1 MET 758 HA 0.05 0.04 0.68 -0.75 4.52 4.54 1k4sA1 MET 758 HB2 0.05 -0.03 0.00 -0.04 2.15 2.13 1k4sA1 MET 758 HB3 0.18 -0.10 -0.02 -0.04 2.03 2.06 1k4sA1 MET 758 HG2 -0.66 -0.05 -0.28 -0.04 2.63 1.60 1k4sA1 MET 758 HG3 -0.17 0.03 -0.11 -0.04 2.56 2.27 1k4sA1 MET 758 HE3 0.29 0.01 -0.05 -0.04 2.10 2.32 1k4sA1 ALA 759 H -0.01 0.40 0.21 -0.55 8.40 8.46 1k4sA1 ALA 759 HA -0.02 -0.08 0.38 -0.75 4.34 3.86 1k4sA1 ALA 759 HB3 -0.16 0.06 0.08 -0.04 1.41 1.35 1k4sA1 ASP 760 H 0.07 0.27 0.15 -0.55 8.40 8.35 1k4sA1 ASP 760 HA 0.01 0.18 0.75 -0.75 4.63 4.81 1k4sA1 GLU 761 H -0.01 0.20 0.14 -0.55 8.60 8.38 1k4sA1 GLU 761 HA 0.04 0.13 0.68 -0.75 4.29 4.38 1k4sA1 GLU 761 HB2 -0.13 0.10 0.20 -0.04 2.09 2.23 1k4sA1 GLU 761 HB3 -0.09 -0.16 0.08 -0.04 1.99 1.78 1k4sA1 GLU 761 HG2 -0.08 0.04 -0.18 -0.04 2.34 2.08 1k4sA1 GLU 761 HG3 -0.14 0.09 -0.10 -0.04 2.34 2.15 1k4sA1 ASP 762 H 0.02 -0.11 -0.90 -0.55 8.40 6.87 1k4sA1 ASP 762 HA 0.00 0.16 0.55 -0.75 4.63 4.58 1k4sA1 TYR 763 H 0.16 0.23 -0.50 -0.55 8.29 7.64 1k4sA1 TYR 763 HA 0.03 0.08 0.78 -0.75 4.56 4.70 1k4sA1 TYR 763 HB2 0.03 -0.11 0.09 -0.04 3.06 3.03 1k4sA1 TYR 763 HB3 0.04 0.00 0.07 -0.04 2.98 3.05 1k4sA1 TYR 763 HD2 0.06 0.04 -0.23 -0.04 7.15 6.98 1k4sA1 TYR 763 HE2 0.11 -0.02 -0.16 -0.04 6.85 6.74 1k4sA1 GLU 764 H -0.58 0.22 0.08 -0.55 8.60 7.78 1k4sA1 GLU 764 HA -0.24 0.18 0.91 -0.75 4.29 4.38 1k4sA1 PHE 765 H -0.09 0.20 -0.03 -0.55 8.34 7.86 1k4sA1 PHE 765 HA -0.12 0.08 0.26 -0.75 4.62 4.09 1k4sA1 PHE 765 HB2 0.26 -0.07 0.03 -0.04 3.15 3.33 1k4sA1 PHE 765 HB3 0.04 0.07 0.08 -0.04 3.06 3.21 1k4sA1 PHE 765 HD2 0.11 -0.01 -0.03 -0.04 7.28 7.32 1k4sA1 PHE 765 HE2 0.12 0.06 -0.06 -0.04 7.38 7.46 1k4sA1 PHE 765 HZ 0.22 -0.05 -0.24 -0.04 7.32 7.21