REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kpe_1_B DATA FIRST_RESID 483 DATA SEQUENCE FPSDEFDASI SQVNEKINQS LAFIRKSDEL LHNVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 483 F HA 0.000 nan 4.527 nan 0.000 0.279 483 F C 0.000 175.814 175.800 0.023 0.000 0.967 483 F CA 0.000 58.017 58.000 0.029 0.000 1.383 483 F CB 0.000 39.019 39.000 0.031 0.000 1.145 484 P HA 0.367 nan 4.420 nan 0.000 0.292 484 P C -0.217 176.935 177.300 -0.247 0.000 1.287 484 P CA -0.389 62.282 63.100 -0.716 0.000 0.800 484 P CB 1.814 33.066 31.700 -0.748 0.000 0.945 485 S N 0.536 116.152 115.700 -0.141 0.000 2.524 485 S HA 0.107 4.577 4.470 -0.000 0.000 0.216 485 S C 0.308 174.886 174.600 -0.038 0.000 0.987 485 S CA 0.195 58.368 58.200 -0.044 0.000 0.909 485 S CB -0.346 62.860 63.200 0.010 0.000 0.781 485 S HN 0.688 nan 8.310 nan 0.000 0.521 486 D N -0.450 119.921 120.400 -0.049 0.000 2.792 486 D HA 0.093 4.733 4.640 -0.000 0.000 0.335 486 D C 0.535 176.830 176.300 -0.008 0.000 1.353 486 D CA -0.229 53.764 54.000 -0.011 0.000 0.839 486 D CB 0.038 40.855 40.800 0.028 0.000 1.396 486 D HN -0.031 nan 8.370 nan 0.000 0.479 487 E N 0.115 120.329 120.200 0.023 0.000 2.268 487 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 487 E C 1.478 178.100 176.600 0.037 0.000 0.995 487 E CA 0.759 57.167 56.400 0.013 0.000 0.836 487 E CB -0.450 29.260 29.700 0.017 0.000 0.763 487 E HN 0.505 nan 8.360 nan 0.000 0.491 488 F N 2.628 122.559 119.950 -0.032 0.000 2.128 488 F HA -0.113 4.415 4.527 0.000 0.000 0.295 488 F C 1.547 177.343 175.800 -0.007 0.000 1.100 488 F CA 1.868 59.864 58.000 -0.007 0.000 1.260 488 F CB 0.017 39.023 39.000 0.009 0.000 1.009 488 F HN -0.137 nan 8.300 nan 0.000 0.476 489 D N 0.722 121.254 120.400 0.220 0.000 2.144 489 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 489 D C 2.339 178.493 176.300 -0.244 0.000 0.984 489 D CA 1.420 55.426 54.000 0.009 0.000 0.834 489 D CB -0.750 39.904 40.800 -0.245 0.000 0.955 489 D HN 0.396 nan 8.370 nan 0.000 0.465 490 A N 0.451 123.146 122.820 -0.208 0.000 1.933 490 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 490 A C 2.419 179.936 177.584 -0.111 0.000 1.175 490 A CA 1.736 53.667 52.037 -0.176 0.000 0.628 490 A CB -0.536 18.391 19.000 -0.121 0.000 0.814 490 A HN 0.157 nan 8.150 nan 0.000 0.444 491 S N -0.101 115.521 115.700 -0.130 0.000 2.382 491 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 491 S C 1.805 176.329 174.600 -0.125 0.000 1.027 491 S CA 1.233 59.347 58.200 -0.143 0.000 0.991 491 S CB -0.332 62.733 63.200 -0.224 0.000 0.823 491 S HN 0.478 nan 8.310 nan 0.000 0.469 492 I N 1.795 122.290 120.570 -0.126 0.000 2.226 492 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 492 I C 2.328 178.516 176.117 0.118 0.000 1.100 492 I CA 1.215 62.517 61.300 0.003 0.000 1.374 492 I CB -1.548 36.540 38.000 0.147 0.000 1.057 492 I HN 0.215 nan 8.210 nan 0.000 0.413 493 S N 0.111 115.919 115.700 0.179 0.000 2.382 493 S HA -0.255 4.215 4.470 -0.000 0.000 0.228 493 S C 1.922 176.564 174.600 0.070 0.000 1.027 493 S CA 1.291 59.599 58.200 0.180 0.000 0.991 493 S CB -0.308 62.965 63.200 0.123 0.000 0.823 493 S HN 0.500 nan 8.310 nan 0.000 0.469 494 Q N 0.795 120.606 119.800 0.019 0.000 2.084 494 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 494 Q C 2.049 178.053 176.000 0.007 0.000 0.978 494 Q CA 1.397 57.202 55.803 0.003 0.000 0.844 494 Q CB -0.148 28.579 28.738 -0.019 0.000 0.898 494 Q HN 0.391 nan 8.270 nan 0.000 0.426 495 V N 1.923 121.838 119.914 0.000 0.000 2.287 495 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 495 V C 2.017 178.120 176.094 0.015 0.000 1.053 495 V CA 1.978 64.279 62.300 0.001 0.000 1.027 495 V CB -0.754 31.062 31.823 -0.011 0.000 0.646 495 V HN 0.451 nan 8.190 nan 0.000 0.447 496 N N 0.020 118.737 118.700 0.028 0.000 2.166 496 N HA -0.210 4.529 4.740 -0.000 0.000 0.186 496 N C 1.918 177.442 175.510 0.023 0.000 1.019 496 N CA 1.681 54.747 53.050 0.026 0.000 0.856 496 N CB -0.299 38.210 38.487 0.036 0.000 0.993 496 N HN 0.697 nan 8.380 nan 0.000 0.426 497 E N 1.116 121.331 120.200 0.025 0.000 2.077 497 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 497 E C 1.386 177.996 176.600 0.016 0.000 0.989 497 E CA 1.018 57.428 56.400 0.017 0.000 0.800 497 E CB 0.204 29.913 29.700 0.016 0.000 0.746 497 E HN 0.109 nan 8.360 nan 0.000 0.452 498 K N 0.369 120.783 120.400 0.023 0.000 2.097 498 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 498 K C 2.218 178.842 176.600 0.040 0.000 1.050 498 K CA 0.878 57.186 56.287 0.036 0.000 0.938 498 K CB -0.269 32.250 32.500 0.032 0.000 0.718 498 K HN 0.334 nan 8.250 nan 0.000 0.442 499 I N 1.738 122.324 120.570 0.027 0.000 2.226 499 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 499 I C 1.798 177.928 176.117 0.022 0.000 1.100 499 I CA 1.060 62.375 61.300 0.026 0.000 1.374 499 I CB -0.325 37.685 38.000 0.016 0.000 1.057 499 I HN 0.124 nan 8.210 nan 0.000 0.413 500 N N 0.574 119.280 118.700 0.009 0.000 2.188 500 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 500 N C 1.847 177.340 175.510 -0.029 0.000 1.018 500 N CA 1.119 54.164 53.050 -0.009 0.000 0.858 500 N CB -0.254 38.224 38.487 -0.015 0.000 0.989 500 N HN 0.470 nan 8.380 nan 0.000 0.426 501 Q N 0.068 119.856 119.800 -0.021 0.000 2.084 501 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 501 Q C 2.079 178.104 176.000 0.041 0.000 0.978 501 Q CA 1.309 57.077 55.803 -0.057 0.000 0.844 501 Q CB -0.191 28.561 28.738 0.023 0.000 0.898 501 Q HN 0.262 nan 8.270 nan 0.000 0.426 502 S N 0.625 116.402 115.700 0.129 0.000 2.353 502 S HA -0.152 4.318 4.470 -0.000 0.000 0.222 502 S C 1.914 176.588 174.600 0.123 0.000 1.035 502 S CA 1.094 59.398 58.200 0.173 0.000 1.025 502 S CB -0.262 63.000 63.200 0.103 0.000 0.902 502 S HN 0.308 nan 8.310 nan 0.000 0.440 503 L N 1.003 122.259 121.223 0.054 0.000 2.083 503 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 503 L C 2.917 179.795 176.870 0.013 0.000 1.083 503 L CA 1.173 56.032 54.840 0.032 0.000 0.752 503 L CB -0.702 41.365 42.059 0.012 0.000 0.899 503 L HN 0.428 nan 8.230 nan 0.000 0.433 504 A N -0.027 122.766 122.820 -0.046 0.000 1.877 504 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 504 A C 2.099 179.626 177.584 -0.094 0.000 1.186 504 A CA 1.402 53.365 52.037 -0.124 0.000 0.620 504 A CB -0.861 17.979 19.000 -0.266 0.000 0.822 504 A HN 0.325 nan 8.150 nan 0.000 0.443 505 F N -0.049 119.900 119.950 -0.001 0.000 2.171 505 F HA -0.162 4.364 4.527 -0.001 0.000 0.300 505 F C 2.170 177.965 175.800 -0.007 0.000 1.090 505 F CA 0.536 58.533 58.000 -0.005 0.000 1.293 505 F CB -0.125 38.872 39.000 -0.005 0.000 1.013 505 F HN 0.136 nan 8.300 nan 0.000 0.486 506 I N 0.280 120.953 120.570 0.172 0.000 2.226 506 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 506 I C 2.458 178.610 176.117 0.060 0.000 1.100 506 I CA 1.341 62.695 61.300 0.090 0.000 1.374 506 I CB -1.269 36.770 38.000 0.065 0.000 1.057 506 I HN 0.153 nan 8.210 nan 0.000 0.413 507 R N 1.335 121.865 120.500 0.049 0.000 2.083 507 R HA -0.260 4.080 4.340 -0.000 0.000 0.237 507 R C 2.320 178.642 176.300 0.035 0.000 1.137 507 R CA 2.078 58.198 56.100 0.035 0.000 0.951 507 R CB -0.140 30.169 30.300 0.015 0.000 0.851 507 R HN 0.051 nan 8.270 nan 0.000 0.434 508 K N 0.322 120.748 120.400 0.044 0.000 2.057 508 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 508 K C 2.079 178.701 176.600 0.037 0.000 1.049 508 K CA 2.046 58.362 56.287 0.048 0.000 0.931 508 K CB -0.619 31.929 32.500 0.081 0.000 0.714 508 K HN 0.145 nan 8.250 nan 0.000 0.440 509 S N 0.355 116.080 115.700 0.042 0.000 2.359 509 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 509 S C 1.452 176.015 174.600 -0.061 0.000 1.035 509 S CA 1.746 59.946 58.200 0.001 0.000 1.018 509 S CB -0.577 62.629 63.200 0.009 0.000 0.876 509 S HN 0.406 nan 8.310 nan 0.000 0.448 510 D N 1.004 121.363 120.400 -0.069 0.000 2.123 510 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 510 D C 2.069 178.237 176.300 -0.221 0.000 0.992 510 D CA 1.313 55.201 54.000 -0.187 0.000 0.833 510 D CB -0.450 40.326 40.800 -0.040 0.000 0.954 510 D HN 0.636 nan 8.370 nan 0.000 0.455 511 E N 0.097 120.281 120.200 -0.026 0.000 2.077 511 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 511 E C 2.430 179.033 176.600 0.005 0.000 0.989 511 E CA 0.375 56.801 56.400 0.042 0.000 0.800 511 E CB -0.087 29.642 29.700 0.050 0.000 0.746 511 E HN 0.246 nan 8.360 nan 0.000 0.452 512 L N 0.622 121.831 121.223 -0.023 0.000 2.042 512 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 512 L C 2.406 179.246 176.870 -0.050 0.000 1.076 512 L CA 1.006 55.833 54.840 -0.022 0.000 0.749 512 L CB -0.331 41.718 42.059 -0.017 0.000 0.893 512 L HN 0.169 nan 8.230 nan 0.000 0.432 513 L N -1.487 119.658 121.223 -0.130 0.000 2.156 513 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 513 L C 2.452 179.250 176.870 -0.119 0.000 1.095 513 L CA 0.573 55.317 54.840 -0.159 0.000 0.770 513 L CB -0.652 41.256 42.059 -0.251 0.000 0.914 513 L HN 0.346 nan 8.230 nan 0.000 0.439 514 H N -1.165 117.910 119.070 0.009 0.000 2.546 514 H HA -0.037 4.519 4.556 0.000 0.000 0.277 514 H C 1.429 176.761 175.328 0.006 0.000 1.004 514 H CA 0.611 56.663 56.048 0.007 0.000 1.231 514 H CB -0.168 29.598 29.762 0.007 0.000 1.382 514 H HN 0.277 nan 8.280 nan 0.000 0.580 515 N N 0.276 119.030 118.700 0.090 0.000 2.336 515 N HA -0.008 4.732 4.740 -0.000 0.000 0.189 515 N C -0.418 175.112 175.510 0.033 0.000 1.113 515 N CA 0.020 53.102 53.050 0.054 0.000 0.858 515 N CB 0.544 39.053 38.487 0.037 0.000 0.970 515 N HN -0.112 nan 8.380 nan 0.000 0.471 516 V N 0.542 120.473 119.914 0.029 0.000 2.509 516 V HA 0.651 4.771 4.120 -0.000 0.000 0.284 516 V C 0.519 176.629 176.094 0.025 0.000 1.047 516 V CA -0.166 62.144 62.300 0.018 0.000 0.952 516 V CB 0.693 32.518 31.823 0.003 0.000 0.988 516 V HN 0.458 nan 8.190 nan 0.000 0.469 517 N N 0.000 118.711 118.700 0.019 0.000 0.000 517 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 517 N CA 0.000 53.061 53.050 0.018 0.000 0.000 517 N CB 0.000 38.497 38.487 0.017 0.000 0.000 517 N HN 0.000 nan 8.380 nan 0.000 0.000