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 1ngm_1_N DATA FIRST_RESID 454 DATA SEQUENCE KVSDDPDNLE DVDDEELNAH LLNEEASKLK ERIWIGLNAD FLLEQESKRL DATA SEQUENCE KQE 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 454 K HA 0.000 nan 4.320 nan 0.000 0.191 454 K C 0.000 176.598 176.600 -0.004 0.000 0.988 454 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 454 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 455 V N 3.523 123.435 119.914 -0.004 0.000 2.673 455 V HA 0.232 4.352 4.120 -0.000 0.000 0.303 455 V C 0.235 176.325 176.094 -0.006 0.000 1.046 455 V CA 0.687 62.983 62.300 -0.006 0.000 1.126 455 V CB 1.067 32.886 31.823 -0.006 0.000 0.934 455 V HN 0.824 nan 8.190 nan 0.000 0.487 456 S N 3.835 119.531 115.700 -0.007 0.000 2.589 456 S HA 0.134 4.604 4.470 -0.000 0.000 0.265 456 S C 0.538 175.133 174.600 -0.007 0.000 1.342 456 S CA 0.121 58.317 58.200 -0.007 0.000 1.005 456 S CB 0.707 63.902 63.200 -0.008 0.000 0.909 456 S HN 0.987 nan 8.310 nan 0.000 0.555 457 D N -0.130 120.266 120.400 -0.007 0.000 2.502 457 D HA 0.174 4.814 4.640 -0.000 0.000 0.232 457 D C -0.526 175.770 176.300 -0.007 0.000 1.137 457 D CA -0.158 53.838 54.000 -0.006 0.000 0.827 457 D CB 0.161 40.958 40.800 -0.005 0.000 1.141 457 D HN 0.531 nan 8.370 nan 0.000 0.517 458 D N 1.858 122.254 120.400 -0.007 0.000 2.502 458 D HA -0.043 4.597 4.640 -0.000 0.000 0.249 458 D C -1.229 175.066 176.300 -0.008 0.000 1.188 458 D CA -0.825 53.171 54.000 -0.007 0.000 0.890 458 D CB 1.734 42.530 40.800 -0.007 0.000 1.140 458 D HN 0.095 nan 8.370 nan 0.000 0.505 459 P HA -0.095 nan 4.420 nan 0.000 0.215 459 P C 0.830 178.125 177.300 -0.008 0.000 1.157 459 P CA 0.707 63.803 63.100 -0.008 0.000 0.859 459 P CB 0.556 32.252 31.700 -0.007 0.000 0.786 460 D N -0.164 120.232 120.400 -0.008 0.000 2.077 460 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 460 D C 0.481 176.775 176.300 -0.009 0.000 0.983 460 D CA 1.145 55.141 54.000 -0.008 0.000 0.841 460 D CB -1.022 39.774 40.800 -0.006 0.000 0.992 460 D HN 0.180 nan 8.370 nan 0.000 0.450 461 N N -0.241 118.454 118.700 -0.008 0.000 2.472 461 N HA 0.357 5.097 4.740 -0.000 0.000 0.277 461 N C -0.477 175.027 175.510 -0.010 0.000 1.081 461 N CA -0.081 52.964 53.050 -0.009 0.000 0.973 461 N CB 1.331 39.813 38.487 -0.008 0.000 1.105 461 N HN 0.001 nan 8.380 nan 0.000 0.470 462 L N 1.446 122.662 121.223 -0.012 0.000 3.255 462 L HA 0.309 4.649 4.340 -0.000 0.000 0.293 462 L C 0.704 177.566 176.870 -0.014 0.000 1.302 462 L CA -0.195 54.637 54.840 -0.014 0.000 0.977 462 L CB 0.252 42.301 42.059 -0.018 0.000 1.390 462 L HN 0.490 nan 8.230 nan 0.000 0.588 463 E N 1.167 121.360 120.200 -0.011 0.000 2.472 463 E HA -0.160 4.190 4.350 -0.000 0.000 0.200 463 E C 1.099 177.694 176.600 -0.009 0.000 1.046 463 E CA 0.916 57.310 56.400 -0.010 0.000 0.871 463 E CB 0.218 29.913 29.700 -0.008 0.000 0.806 463 E HN 0.676 nan 8.360 nan 0.000 0.533 464 D N 0.793 121.188 120.400 -0.010 0.000 2.183 464 D HA -0.112 4.528 4.640 -0.000 0.000 0.203 464 D C 1.704 177.998 176.300 -0.010 0.000 0.969 464 D CA 0.945 54.940 54.000 -0.009 0.000 0.842 464 D CB -0.250 40.545 40.800 -0.008 0.000 0.957 464 D HN 0.182 nan 8.370 nan 0.000 0.484 465 V N -1.457 118.450 119.914 -0.013 0.000 3.331 465 V HA 0.242 4.362 4.120 -0.000 0.000 0.332 465 V C -0.573 175.512 176.094 -0.015 0.000 1.341 465 V CA -0.647 61.644 62.300 -0.015 0.000 1.218 465 V CB -1.208 30.603 31.823 -0.021 0.000 1.152 465 V HN -0.263 nan 8.190 nan 0.000 0.445 466 D N 2.929 123.323 120.400 -0.011 0.000 2.316 466 D HA 0.491 5.131 4.640 -0.000 0.000 0.245 466 D C -0.254 176.043 176.300 -0.004 0.000 1.171 466 D CA 0.188 54.182 54.000 -0.009 0.000 0.856 466 D CB 0.913 41.708 40.800 -0.008 0.000 1.090 466 D HN 0.761 nan 8.370 nan 0.000 0.476 467 D N 0.247 120.647 120.400 -0.001 0.000 2.664 467 D HA 0.106 4.746 4.640 -0.000 0.000 0.292 467 D C 0.593 176.898 176.300 0.008 0.000 1.214 467 D CA -0.703 53.299 54.000 0.003 0.000 0.932 467 D CB 0.640 41.442 40.800 0.004 0.000 1.420 467 D HN 0.157 nan 8.370 nan 0.000 0.471 468 E N -0.757 119.449 120.200 0.010 0.000 2.153 468 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 468 E C 1.226 177.839 176.600 0.022 0.000 0.988 468 E CA 0.751 57.159 56.400 0.013 0.000 0.811 468 E CB 0.240 29.947 29.700 0.010 0.000 0.746 468 E HN 0.394 nan 8.360 nan 0.000 0.466 469 E N 0.368 120.582 120.200 0.024 0.000 2.204 469 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 469 E C 1.740 178.378 176.600 0.063 0.000 0.989 469 E CA 0.511 56.934 56.400 0.038 0.000 0.824 469 E CB 0.080 29.800 29.700 0.033 0.000 0.756 469 E HN 0.184 nan 8.360 nan 0.000 0.477 470 L N 1.077 122.325 121.223 0.043 0.000 2.591 470 L HA 0.036 4.376 4.340 -0.000 0.000 0.228 470 L C 1.145 178.044 176.870 0.049 0.000 1.133 470 L CA 0.400 55.263 54.840 0.037 0.000 0.880 470 L CB 0.097 42.150 42.059 -0.010 0.000 1.033 470 L HN -0.049 nan 8.230 nan 0.000 0.450 471 N N -0.694 118.035 118.700 0.049 0.000 2.439 471 N HA 0.115 4.855 4.740 -0.000 0.000 0.176 471 N C 1.684 177.223 175.510 0.050 0.000 1.029 471 N CA 1.022 54.096 53.050 0.040 0.000 0.886 471 N CB -0.054 38.446 38.487 0.022 0.000 1.057 471 N HN 0.259 nan 8.380 nan 0.000 0.437 472 A N -0.015 122.836 122.820 0.051 0.000 2.206 472 A HA -0.067 4.253 4.320 -0.000 0.000 0.211 472 A C 1.648 179.256 177.584 0.040 0.000 1.158 472 A CA 0.574 52.631 52.037 0.033 0.000 0.761 472 A CB -0.658 18.350 19.000 0.014 0.000 0.801 472 A HN 0.285 nan 8.150 nan 0.000 0.473 473 H N -0.747 118.319 119.070 -0.007 0.000 2.495 473 H HA 0.136 4.692 4.556 -0.000 0.000 0.287 473 H C 0.711 176.033 175.328 -0.011 0.000 1.033 473 H CA 0.607 56.651 56.048 -0.008 0.000 1.307 473 H CB 0.079 29.836 29.762 -0.007 0.000 1.401 473 H HN 0.366 nan 8.280 nan 0.000 0.555 474 L N 0.188 121.490 121.223 0.132 0.000 2.598 474 L HA 0.200 4.540 4.340 -0.000 0.000 0.202 474 L C -0.022 176.867 176.870 0.031 0.000 1.190 474 L CA 0.066 54.949 54.840 0.072 0.000 0.869 474 L CB 0.402 42.485 42.059 0.041 0.000 1.529 474 L HN -0.007 nan 8.230 nan 0.000 0.520 475 L N -0.529 120.702 121.223 0.013 0.000 2.422 475 L HA 0.355 4.695 4.340 -0.000 0.000 0.264 475 L C -0.458 176.410 176.870 -0.003 0.000 0.984 475 L CA -0.765 54.075 54.840 -0.001 0.000 0.819 475 L CB 1.998 44.051 42.059 -0.010 0.000 1.330 475 L HN 0.728 nan 8.230 nan 0.000 0.410 476 N N 0.354 119.051 118.700 -0.004 0.000 2.483 476 N HA 0.147 4.887 4.740 -0.000 0.000 0.278 476 N C 0.506 176.012 175.510 -0.007 0.000 1.355 476 N CA -0.406 52.642 53.050 -0.004 0.000 0.896 476 N CB 0.392 38.878 38.487 -0.002 0.000 1.100 476 N HN 0.451 nan 8.380 nan 0.000 0.460 477 E N -0.699 119.498 120.200 -0.005 0.000 2.110 477 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 477 E C 1.573 178.171 176.600 -0.003 0.000 0.950 477 E CA 0.389 56.786 56.400 -0.005 0.000 0.840 477 E CB -0.236 29.462 29.700 -0.003 0.000 0.809 477 E HN 0.641 nan 8.360 nan 0.000 0.465 478 E N 0.626 120.825 120.200 -0.002 0.000 2.107 478 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 478 E C 1.801 178.401 176.600 0.001 0.000 0.982 478 E CA 0.782 57.183 56.400 0.001 0.000 0.809 478 E CB 0.137 29.837 29.700 0.001 0.000 0.756 478 E HN 0.104 nan 8.360 nan 0.000 0.459 479 A N 0.414 123.233 122.820 -0.001 0.000 2.016 479 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 479 A C 2.212 179.794 177.584 -0.004 0.000 1.162 479 A CA 1.423 53.459 52.037 -0.002 0.000 0.662 479 A CB -0.373 18.624 19.000 -0.005 0.000 0.812 479 A HN 0.287 nan 8.150 nan 0.000 0.450 480 S N -0.659 115.036 115.700 -0.009 0.000 2.414 480 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 480 S C 1.990 176.582 174.600 -0.013 0.000 1.022 480 S CA 1.441 59.631 58.200 -0.017 0.000 0.958 480 S CB -0.260 62.926 63.200 -0.023 0.000 0.797 480 S HN 0.560 nan 8.310 nan 0.000 0.493 481 K N 0.051 120.449 120.400 -0.004 0.000 2.097 481 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 481 K C 1.954 178.565 176.600 0.018 0.000 1.050 481 K CA 1.069 57.359 56.287 0.006 0.000 0.938 481 K CB -0.227 32.278 32.500 0.007 0.000 0.718 481 K HN 0.288 nan 8.250 nan 0.000 0.442 482 L N 1.472 122.705 121.223 0.016 0.000 2.023 482 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 482 L C 2.110 179.003 176.870 0.039 0.000 1.073 482 L CA 1.784 56.639 54.840 0.025 0.000 0.745 482 L CB -0.291 41.778 42.059 0.017 0.000 0.900 482 L HN -0.063 nan 8.230 nan 0.000 0.435 483 K N -0.646 119.772 120.400 0.030 0.000 2.209 483 K HA -0.246 4.074 4.320 -0.000 0.000 0.204 483 K C 2.042 178.687 176.600 0.076 0.000 1.048 483 K CA 1.486 57.800 56.287 0.045 0.000 0.940 483 K CB 0.001 32.509 32.500 0.014 0.000 0.729 483 K HN 0.460 nan 8.250 nan 0.000 0.451 484 E N 0.218 120.445 120.200 0.045 0.000 2.072 484 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 484 E C 1.923 178.616 176.600 0.154 0.000 0.985 484 E CA 1.017 57.459 56.400 0.068 0.000 0.801 484 E CB 0.087 29.796 29.700 0.014 0.000 0.750 484 E HN 0.174 nan 8.360 nan 0.000 0.452 485 R N -0.136 120.427 120.500 0.105 0.000 2.115 485 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 485 R C 2.258 178.623 176.300 0.109 0.000 1.111 485 R CA 1.429 57.588 56.100 0.098 0.000 0.976 485 R CB -0.168 30.169 30.300 0.061 0.000 0.870 485 R HN 0.332 nan 8.270 nan 0.000 0.445 486 I N -1.815 118.826 120.570 0.118 0.000 2.406 486 I HA -0.185 3.985 4.170 -0.000 0.000 0.249 486 I C 2.045 178.244 176.117 0.137 0.000 1.122 486 I CA 0.676 62.037 61.300 0.102 0.000 1.431 486 I CB -0.356 37.694 38.000 0.083 0.000 1.087 486 I HN 0.210 nan 8.210 nan 0.000 0.424 487 W N 2.187 123.492 121.300 0.007 0.000 2.335 487 W HA -0.188 4.472 4.660 -0.000 0.000 0.311 487 W C 2.212 178.745 176.519 0.024 0.000 1.213 487 W CA 1.809 59.159 57.345 0.009 0.000 1.274 487 W CB -0.133 29.332 29.460 0.008 0.000 1.148 487 W HN 0.013 nan 8.180 nan 0.000 0.498 488 I N 0.064 120.786 120.570 0.253 0.000 2.493 488 I HA -0.116 4.054 4.170 -0.000 0.000 0.254 488 I C 2.557 178.676 176.117 0.004 0.000 1.160 488 I CA 1.315 62.688 61.300 0.121 0.000 1.445 488 I CB -1.150 36.961 38.000 0.185 0.000 1.086 488 I HN 0.137 nan 8.210 nan 0.000 0.433 489 G N 1.113 109.920 108.800 0.011 0.000 2.396 489 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.214 489 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.214 489 G C 1.641 176.509 174.900 -0.054 0.000 1.166 489 G CA 0.244 45.337 45.100 -0.011 0.000 0.793 489 G HN 0.280 nan 8.290 nan 0.000 0.533 490 L N 0.113 121.280 121.223 -0.094 0.000 2.341 490 L HA 0.169 4.509 4.340 -0.000 0.000 0.214 490 L C 1.482 178.231 176.870 -0.202 0.000 1.115 490 L CA 0.444 55.207 54.840 -0.129 0.000 0.820 490 L CB -0.033 41.950 42.059 -0.125 0.000 0.944 490 L HN 0.118 nan 8.230 nan 0.000 0.452 491 N N 0.134 118.651 118.700 -0.306 0.000 2.275 491 N HA 0.196 4.936 4.740 -0.000 0.000 0.236 491 N C 1.394 176.816 175.510 -0.147 0.000 1.154 491 N CA 0.360 53.209 53.050 -0.336 0.000 0.866 491 N CB 1.078 39.087 38.487 -0.797 0.000 1.093 491 N HN 0.143 nan 8.380 nan 0.000 0.515 492 A N 0.559 123.324 122.820 -0.093 0.000 1.969 492 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 492 A C 1.935 179.504 177.584 -0.026 0.000 1.169 492 A CA 1.414 53.426 52.037 -0.041 0.000 0.635 492 A CB -0.255 18.728 19.000 -0.029 0.000 0.810 492 A HN 0.220 nan 8.150 nan 0.000 0.445 493 D N -1.361 119.027 120.400 -0.020 0.000 2.117 493 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 493 D C 1.582 177.897 176.300 0.024 0.000 0.987 493 D CA 1.593 55.592 54.000 -0.002 0.000 0.829 493 D CB -0.220 40.582 40.800 0.002 0.000 0.961 493 D HN 0.419 nan 8.370 nan 0.000 0.460 494 F N 0.134 120.018 119.950 -0.111 0.000 2.234 494 F HA 0.110 4.637 4.527 0.000 0.000 0.296 494 F C 1.803 177.562 175.800 -0.069 0.000 1.089 494 F CA 0.602 58.544 58.000 -0.097 0.000 1.343 494 F CB -0.163 38.753 39.000 -0.141 0.000 1.040 494 F HN -0.035 nan 8.300 nan 0.000 0.498 495 L N -0.099 121.076 121.223 -0.080 0.000 2.362 495 L HA -0.121 4.219 4.340 -0.000 0.000 0.219 495 L C 1.584 178.357 176.870 -0.162 0.000 1.134 495 L CA 0.866 55.630 54.840 -0.126 0.000 0.807 495 L CB -0.239 41.830 42.059 0.016 0.000 0.927 495 L HN 0.236 nan 8.230 nan 0.000 0.447 496 L N -1.842 119.294 121.223 -0.146 0.000 2.554 496 L HA 0.026 4.366 4.340 -0.000 0.000 0.225 496 L C 1.961 178.739 176.870 -0.153 0.000 1.104 496 L CA 0.276 55.046 54.840 -0.117 0.000 0.866 496 L CB 0.001 42.019 42.059 -0.068 0.000 1.047 496 L HN 0.115 nan 8.230 nan 0.000 0.468 497 E N -0.329 119.730 120.200 -0.235 0.000 2.481 497 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 497 E C 1.489 177.886 176.600 -0.339 0.000 1.047 497 E CA 0.237 56.488 56.400 -0.248 0.000 0.867 497 E CB 0.401 29.967 29.700 -0.223 0.000 0.858 497 E HN 0.311 nan 8.360 nan 0.000 0.513 498 Q N -0.296 119.259 119.800 -0.408 0.000 2.280 498 Q HA 0.026 4.366 4.340 -0.000 0.000 0.228 498 Q C 1.468 177.367 176.000 -0.168 0.000 0.857 498 Q CA 0.177 55.781 55.803 -0.332 0.000 0.939 498 Q CB 0.660 29.133 28.738 -0.442 0.000 1.114 498 Q HN 0.048 nan 8.270 nan 0.000 0.514 499 E N -1.056 119.059 120.200 -0.141 0.000 2.340 499 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 499 E C 1.004 177.562 176.600 -0.069 0.000 0.996 499 E CA 0.499 56.850 56.400 -0.082 0.000 0.869 499 E CB 0.390 30.051 29.700 -0.065 0.000 0.835 499 E HN 0.207 nan 8.360 nan 0.000 0.493 500 S N 0.879 116.529 115.700 -0.083 0.000 2.402 500 S HA -0.046 4.424 4.470 -0.000 0.000 0.229 500 S C 1.830 176.399 174.600 -0.052 0.000 1.021 500 S CA 0.795 58.958 58.200 -0.062 0.000 0.974 500 S CB 0.015 63.175 63.200 -0.066 0.000 0.800 500 S HN 0.177 nan 8.310 nan 0.000 0.484 501 K N 0.785 121.148 120.400 -0.063 0.000 2.155 501 K HA 0.123 4.443 4.320 -0.000 0.000 0.203 501 K C 2.148 178.727 176.600 -0.034 0.000 1.052 501 K CA 0.550 56.810 56.287 -0.045 0.000 0.948 501 K CB 0.016 32.487 32.500 -0.048 0.000 0.728 501 K HN 0.030 nan 8.250 nan 0.000 0.448 502 R N 0.136 120.613 120.500 -0.039 0.000 2.316 502 R HA 0.040 4.380 4.340 -0.000 0.000 0.202 502 R C 1.442 177.729 176.300 -0.022 0.000 1.029 502 R CA 0.457 56.540 56.100 -0.027 0.000 1.018 502 R CB 0.183 30.466 30.300 -0.028 0.000 0.888 502 R HN 0.134 nan 8.270 nan 0.000 0.471 503 L N -0.701 120.507 121.223 -0.024 0.000 2.425 503 L HA 0.062 4.402 4.340 -0.000 0.000 0.215 503 L C 1.815 178.676 176.870 -0.016 0.000 1.065 503 L CA 0.475 55.303 54.840 -0.019 0.000 0.842 503 L CB 0.048 42.095 42.059 -0.021 0.000 1.033 503 L HN -0.060 nan 8.230 nan 0.000 0.474 504 K N 0.153 120.543 120.400 -0.017 0.000 2.148 504 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 504 K C 1.923 178.517 176.600 -0.010 0.000 1.050 504 K CA 1.083 57.362 56.287 -0.013 0.000 0.942 504 K CB -0.031 32.461 32.500 -0.014 0.000 0.724 504 K HN 0.421 nan 8.250 nan 0.000 0.446 505 Q N 0.853 120.647 119.800 -0.011 0.000 2.119 505 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 505 Q C 0.614 176.610 176.000 -0.006 0.000 0.972 505 Q CA 0.858 56.656 55.803 -0.008 0.000 0.847 505 Q CB 0.114 28.847 28.738 -0.008 0.000 0.903 505 Q HN 0.343 nan 8.270 nan 0.000 0.433 506 E N 0.000 120.195 120.200 -0.008 0.000 0.000 506 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 506 E CA 0.000 56.396 56.400 -0.006 0.000 0.000 506 E CB 0.000 29.695 29.700 -0.008 0.000 0.000 506 E HN 0.000 nan 8.360 nan 0.000 0.000