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 2kwv_1_A DATA FIRST_RESID 491 DATA SEQUENCE LPLQALPEGV DQEVFKQLPA DIQEEILSGK SRENLK 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 491 L HA 0.000 4.358 4.340 0.029 0.000 0.249 491 L C 0.000 176.881 176.870 0.018 0.000 1.165 491 L CA 0.000 54.867 54.840 0.045 0.000 0.813 491 L CB 0.000 42.083 42.059 0.039 0.000 0.961 492 P HA 0.143 4.708 4.420 -0.014 -0.154 0.307 492 P C 0.529 177.787 177.300 -0.070 0.000 1.306 492 P CA -1.144 61.941 63.100 -0.025 0.000 0.742 492 P CB 0.944 32.635 31.700 -0.016 0.000 1.349 493 L N -3.632 117.548 121.223 -0.072 0.000 2.869 493 L HA -0.030 4.222 4.340 -0.147 0.000 0.259 493 L C -0.082 176.737 176.870 -0.085 0.000 1.162 493 L CA 0.084 54.867 54.840 -0.097 0.000 0.975 493 L CB -2.896 39.119 42.059 -0.073 0.000 1.217 493 L HN 0.252 8.452 8.230 -0.050 0.000 0.418 494 Q N -1.069 118.686 119.800 -0.075 0.000 2.226 494 Q HA -0.179 4.136 4.340 -0.043 0.000 0.204 494 Q C 0.759 176.722 176.000 -0.062 0.000 0.975 494 Q CA 1.957 57.727 55.803 -0.055 0.000 0.866 494 Q CB -0.182 28.533 28.738 -0.039 0.000 0.915 494 Q HN 0.153 8.198 8.270 -0.077 0.179 0.440 495 A N -4.482 118.281 122.820 -0.093 0.000 2.733 495 A HA 0.199 4.480 4.320 -0.065 0.000 0.232 495 A C -1.996 175.510 177.584 -0.130 0.000 1.251 495 A CA -0.400 51.584 52.037 -0.088 0.000 1.015 495 A CB 1.547 20.508 19.000 -0.065 0.000 1.291 495 A HN -0.295 7.755 8.150 -0.127 0.023 0.595 496 L N -0.223 120.883 121.223 -0.195 0.000 2.472 496 L HA 0.180 4.352 4.340 -0.280 0.000 0.260 496 L C -1.633 175.151 176.870 -0.143 0.000 1.209 496 L CA -0.887 53.803 54.840 -0.251 0.000 0.817 496 L CB -0.446 41.389 42.059 -0.374 0.000 1.106 496 L HN -0.291 7.823 8.230 -0.192 0.000 0.479 497 P HA -0.139 4.248 4.420 -0.054 0.000 0.267 497 P C -0.236 177.029 177.300 -0.059 0.000 1.201 497 P CA 0.134 63.194 63.100 -0.067 0.000 0.775 497 P CB 0.686 32.359 31.700 -0.046 0.000 0.854 498 E N 2.140 122.315 120.200 -0.040 0.000 2.515 498 E HA -0.171 4.156 4.350 -0.038 0.000 0.315 498 E C -0.233 176.352 176.600 -0.025 0.000 1.523 498 E CA -0.037 56.343 56.400 -0.033 0.000 1.704 498 E CB -1.607 28.078 29.700 -0.025 0.000 1.395 498 E HN 0.517 8.857 8.360 -0.034 0.000 0.490 499 G N -0.546 108.237 108.800 -0.028 0.000 4.806 499 G HA2 0.063 4.014 3.960 -0.015 0.000 0.222 499 G HA3 0.063 4.160 3.960 -0.013 -0.145 0.222 499 G C -1.847 173.043 174.900 -0.016 0.000 0.789 499 G CA 0.012 45.101 45.100 -0.018 0.000 1.154 499 G HN 0.195 8.371 8.290 -0.040 0.091 0.693 500 V N -1.081 118.814 119.914 -0.031 0.000 3.159 500 V HA 0.308 4.427 4.120 -0.001 0.000 0.308 500 V C -2.170 173.901 176.094 -0.038 0.000 1.190 500 V CA -1.567 60.717 62.300 -0.026 0.000 1.037 500 V CB 4.088 35.887 31.823 -0.041 0.000 1.060 500 V HN -0.689 7.474 8.190 -0.044 0.000 0.437 501 D N 0.953 121.350 120.400 -0.005 0.000 2.671 501 D HA 0.198 4.820 4.640 -0.030 0.000 0.232 501 D C 0.473 176.812 176.300 0.064 0.000 1.114 501 D CA -1.444 52.558 54.000 0.004 0.000 0.858 501 D CB 2.613 43.425 40.800 0.020 0.000 1.544 501 D HN 0.016 8.403 8.370 0.029 0.000 0.471 502 Q N 4.032 123.872 119.800 0.066 0.000 2.226 502 Q HA -0.276 4.339 4.340 0.459 0.000 0.204 502 Q C 1.042 177.167 176.000 0.210 0.000 0.975 502 Q CA 2.868 58.807 55.803 0.227 0.000 0.866 502 Q CB -0.381 28.452 28.738 0.159 0.000 0.915 502 Q HN 0.608 8.885 8.270 0.013 0.000 0.440 503 E N -0.669 119.598 120.200 0.112 0.000 2.516 503 E HA -0.151 4.244 4.350 0.074 0.000 0.199 503 E C 0.583 177.229 176.600 0.076 0.000 1.069 503 E CA 1.830 58.277 56.400 0.078 0.000 0.876 503 E CB -0.257 29.471 29.700 0.048 0.000 0.843 503 E HN -0.127 8.621 8.360 0.081 -0.339 0.530 504 V N -1.708 118.272 119.914 0.111 0.000 3.261 504 V HA 0.048 4.206 4.120 0.063 0.000 0.330 504 V C -1.821 174.368 176.094 0.159 0.000 1.461 504 V CA -0.439 61.918 62.300 0.096 0.000 1.127 504 V CB 1.226 33.090 31.823 0.069 0.000 1.044 504 V HN -0.381 7.693 8.190 0.148 0.205 0.499 505 F N -1.497 118.453 119.950 -0.000 0.000 2.834 505 F HA 0.280 4.807 4.527 -0.000 0.000 0.332 505 F C -0.301 175.499 175.800 -0.000 0.000 1.056 505 F CA 0.160 58.160 58.000 -0.000 0.000 1.178 505 F CB 2.698 41.698 39.000 -0.000 0.000 1.037 505 F HN -0.598 7.747 8.300 0.287 0.128 0.580 506 K N 0.576 120.887 120.400 -0.149 0.000 2.555 506 K HA -0.134 3.892 4.320 -0.490 0.000 0.193 506 K C 0.033 176.518 176.600 -0.192 0.000 1.032 506 K CA 1.731 57.869 56.287 -0.249 0.000 1.004 506 K CB -0.370 32.102 32.500 -0.048 0.000 0.804 506 K HN -0.323 7.994 8.250 0.112 0.000 0.496 507 Q N -4.608 115.102 119.800 -0.150 0.000 2.403 507 Q HA -0.045 4.248 4.340 -0.079 0.000 0.203 507 Q C -0.653 175.273 176.000 -0.122 0.000 0.932 507 Q CA -0.170 55.575 55.803 -0.097 0.000 0.945 507 Q CB -0.706 28.006 28.738 -0.044 0.000 1.045 507 Q HN 0.086 8.171 8.270 -0.129 0.108 0.511 508 L N 0.783 121.880 121.223 -0.211 0.000 2.342 508 L HA 0.476 4.746 4.340 -0.116 0.000 0.271 508 L C -1.880 174.878 176.870 -0.187 0.000 1.008 508 L CA -3.102 51.625 54.840 -0.188 0.000 0.818 508 L CB 0.146 42.066 42.059 -0.231 0.000 1.296 508 L HN -0.785 7.154 8.230 -0.321 0.098 0.427 509 P HA 0.032 4.398 4.420 -0.090 0.000 0.271 509 P C 0.094 177.333 177.300 -0.101 0.000 1.233 509 P CA -0.679 62.365 63.100 -0.093 0.000 0.789 509 P CB 0.709 32.375 31.700 -0.057 0.000 0.951 510 A N -0.309 122.467 122.820 -0.073 0.000 2.070 510 A HA -0.256 4.022 4.320 -0.069 0.000 0.220 510 A C 1.146 178.713 177.584 -0.028 0.000 1.159 510 A CA 2.657 54.662 52.037 -0.053 0.000 0.656 510 A CB -0.480 18.500 19.000 -0.033 0.000 0.800 510 A HN 0.451 8.564 8.150 -0.061 0.000 0.453 511 D N -3.636 116.749 120.400 -0.026 0.000 2.340 511 D HA -0.120 4.701 4.640 -0.001 -0.182 0.220 511 D C 0.284 176.582 176.300 -0.004 0.000 1.039 511 D CA 1.962 55.957 54.000 -0.010 0.000 0.866 511 D CB -0.083 40.711 40.800 -0.010 0.000 0.913 511 D HN 0.380 8.686 8.370 -0.035 0.043 0.523 512 I N -1.215 119.344 120.570 -0.018 0.000 4.323 512 I HA 0.041 4.225 4.170 0.024 0.000 0.328 512 I C 1.101 177.235 176.117 0.029 0.000 1.310 512 I CA 0.251 61.552 61.300 0.001 0.000 1.186 512 I CB 1.348 39.336 38.000 -0.020 0.000 1.130 512 I HN -0.183 7.805 8.210 -0.045 0.195 0.411 513 Q N 0.196 119.981 119.800 -0.024 0.000 2.152 513 Q HA -0.387 3.980 4.340 0.045 0.000 0.206 513 Q C 2.128 178.255 176.000 0.212 0.000 0.985 513 Q CA 3.383 59.226 55.803 0.067 0.000 0.863 513 Q CB -0.510 28.228 28.738 0.001 0.000 0.904 513 Q HN 0.047 8.179 8.270 -0.066 0.099 0.422 514 E N -3.585 116.679 120.200 0.107 0.000 2.482 514 E HA -0.145 4.263 4.350 0.097 0.000 0.196 514 E C 0.980 177.629 176.600 0.081 0.000 1.047 514 E CA 1.729 58.181 56.400 0.087 0.000 0.869 514 E CB -0.765 28.964 29.700 0.050 0.000 0.836 514 E HN -0.492 7.896 8.360 0.061 0.008 0.520 515 E N -2.512 117.745 120.200 0.095 0.000 2.364 515 E HA -0.056 4.326 4.350 0.053 0.000 0.196 515 E C 0.882 177.537 176.600 0.091 0.000 0.990 515 E CA 0.804 57.249 56.400 0.075 0.000 0.886 515 E CB 0.956 30.692 29.700 0.060 0.000 0.866 515 E HN -0.216 7.988 8.360 0.112 0.223 0.493 516 I N -1.483 119.181 120.570 0.158 0.000 3.339 516 I HA -0.036 4.178 4.170 0.074 0.000 0.285 516 I C 1.295 177.423 176.117 0.018 0.000 1.201 516 I CA -0.127 61.248 61.300 0.125 0.000 1.434 516 I CB 0.840 39.011 38.000 0.284 0.000 1.152 516 I HN -0.631 7.719 8.210 0.232 0.000 0.443 517 L N -0.083 121.174 121.223 0.056 0.000 2.549 517 L HA -0.298 4.089 4.340 -0.116 -0.116 0.229 517 L C 1.546 178.413 176.870 -0.005 0.000 1.158 517 L CA 2.377 57.206 54.840 -0.018 0.000 0.842 517 L CB -0.775 41.313 42.059 0.049 0.000 0.952 517 L HN -0.423 7.924 8.230 0.196 0.000 0.452 518 S N -2.142 113.568 115.700 0.016 0.000 2.371 518 S HA -0.134 4.341 4.470 0.009 0.000 0.224 518 S C 0.626 175.223 174.600 -0.005 0.000 1.029 518 S CA 0.782 58.988 58.200 0.010 0.000 0.978 518 S CB 0.529 63.741 63.200 0.020 0.000 0.833 518 S HN -0.110 8.234 8.310 0.038 -0.011 0.466 519 G N 0.059 108.852 108.800 -0.012 0.000 3.326 519 G HA2 -0.112 3.827 3.960 -0.035 0.000 0.681 519 G HA3 -0.112 3.837 3.960 -0.019 0.000 0.681 519 G C -2.198 172.696 174.900 -0.010 0.000 1.255 519 G CA -0.264 44.824 45.100 -0.020 0.000 0.976 519 G HN -0.652 7.634 8.290 -0.007 0.000 0.563 520 K N 2.142 122.535 120.400 -0.013 0.000 2.318 520 K HA 0.427 4.746 4.320 -0.001 0.000 0.265 520 K C -1.539 175.056 176.600 -0.008 0.000 1.055 520 K CA -1.697 54.587 56.287 -0.004 0.000 0.896 520 K CB 3.836 36.338 32.500 0.004 0.000 1.479 520 K HN -0.031 8.205 8.250 -0.023 0.000 0.449 521 S N -2.044 113.655 115.700 -0.003 0.000 2.790 521 S HA 0.145 4.612 4.470 -0.006 0.000 0.292 521 S C -0.410 174.191 174.600 0.001 0.000 1.197 521 S CA -0.182 58.016 58.200 -0.003 0.000 0.851 521 S CB 0.910 64.108 63.200 -0.004 0.000 1.217 521 S HN 0.138 8.449 8.310 0.001 0.000 0.526 522 R N -1.114 119.387 120.500 0.001 0.000 3.951 522 R HA -0.209 4.132 4.340 0.002 0.000 0.352 522 R C -2.123 174.180 176.300 0.005 0.000 1.178 522 R CA 1.423 57.524 56.100 0.003 0.000 0.949 522 R CB -0.446 29.856 30.300 0.004 0.000 1.452 522 R HN 0.476 8.746 8.270 -0.001 0.000 0.540 523 E N -2.774 117.428 120.200 0.004 0.000 2.366 523 E HA 0.147 4.502 4.350 0.008 0.000 0.278 523 E C -1.655 174.946 176.600 0.003 0.000 0.923 523 E CA -1.220 55.184 56.400 0.007 0.000 0.761 523 E CB 2.822 32.529 29.700 0.012 0.000 1.231 523 E HN -0.229 8.077 8.360 0.001 0.055 0.443 524 N N 1.345 120.048 118.700 0.005 0.000 2.381 524 N HA 0.214 5.070 4.740 -0.001 -0.117 0.257 524 N C -0.528 174.985 175.510 0.005 0.000 1.409 524 N CA 0.250 53.301 53.050 0.002 0.000 0.836 524 N CB 1.180 39.668 38.487 0.001 0.000 1.384 524 N HN 0.496 8.881 8.380 0.008 0.000 0.490 525 L N -7.832 113.397 121.223 0.010 0.000 4.668 525 L HA -0.440 3.913 4.340 0.021 0.000 0.439 525 L C -1.974 174.904 176.870 0.013 0.000 1.120 525 L CA 1.840 56.690 54.840 0.015 0.000 0.961 525 L CB -2.380 39.688 42.059 0.016 0.000 1.918 525 L HN -0.091 8.146 8.230 0.012 0.000 0.926 526 K N 0.000 120.406 120.400 0.010 0.000 2.780 526 K HA 0.000 4.325 4.320 0.009 0.000 0.191 526 K CA 0.000 56.292 56.287 0.008 0.000 0.838 526 K CB 0.000 32.503 32.500 0.005 0.000 1.064 526 K HN 0.000 8.138 8.250 0.009 0.117 0.543