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 3lvx_1_B DATA FIRST_RESID 1 DATA SEQUENCE AcYcRAPAcI AGERRYGTcI YQGRLWAFcc 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.434 177.584 -0.250 0.000 1.274 1 A CA 0.000 51.940 52.037 -0.162 0.000 0.836 1 A CB 0.000 18.879 19.000 -0.202 0.000 0.831 2 c N -1.220 117.142 118.600 -0.397 0.000 2.913 2 c HA 0.982 5.552 4.570 -0.000 0.000 0.322 2 c C -1.148 172.557 174.090 -0.642 0.000 1.292 2 c CA -0.606 55.530 56.329 -0.322 0.000 1.649 2 c CB 1.077 43.574 42.510 -0.021 0.000 2.139 2 c HN 0.717 nan 8.230 nan 0.000 0.475 3 Y N -1.187 119.144 120.300 0.051 0.000 2.597 3 Y HA 0.512 5.061 4.550 -0.001 0.000 0.340 3 Y C -0.338 175.611 175.900 0.082 0.000 1.097 3 Y CA -0.771 57.342 58.100 0.022 0.000 1.037 3 Y CB 1.164 39.627 38.460 0.005 0.000 1.305 3 Y HN 0.595 nan 8.280 nan 0.000 0.463 4 c N 2.758 121.430 118.600 0.120 0.000 2.281 4 c HA 0.691 5.261 4.570 -0.000 0.000 0.323 4 c C -0.184 173.999 174.090 0.155 0.000 1.270 4 c CA -0.911 55.453 56.329 0.059 0.000 1.559 4 c CB -0.392 41.892 42.510 -0.377 0.000 2.239 4 c HN 0.681 nan 8.230 nan 0.000 0.488 5 R N 1.858 122.587 120.500 0.381 0.000 2.750 5 R HA 0.830 5.170 4.340 -0.000 0.000 0.281 5 R C -0.899 175.698 176.300 0.496 0.000 0.972 5 R CA -0.377 55.970 56.100 0.412 0.000 0.912 5 R CB 2.093 32.523 30.300 0.218 0.000 1.187 5 R HN 0.753 nan 8.270 nan 0.000 0.464 6 A N 2.134 125.200 122.820 0.409 0.000 2.374 6 A HA 0.513 4.833 4.320 -0.000 0.000 0.305 6 A C -1.895 175.746 177.584 0.095 0.000 1.053 6 A CA -1.111 51.023 52.037 0.160 0.000 0.726 6 A CB 1.161 20.105 19.000 -0.093 0.000 1.229 6 A HN 0.669 nan 8.150 nan 0.000 0.431 7 P HA 0.399 nan 4.420 nan 0.000 0.240 7 P C 0.227 177.562 177.300 0.058 0.000 1.190 7 P CA 1.124 64.239 63.100 0.025 0.000 0.781 7 P CB 0.463 32.165 31.700 0.003 0.000 0.931 8 A N -1.123 121.743 122.820 0.075 0.000 2.581 8 A HA 0.510 4.830 4.320 -0.000 0.000 0.290 8 A C -0.796 176.832 177.584 0.074 0.000 1.119 8 A CA -0.603 51.476 52.037 0.071 0.000 0.670 8 A CB 0.461 19.484 19.000 0.039 0.000 1.280 8 A HN 0.079 nan 8.150 nan 0.000 0.425 9 c N 0.899 119.534 118.600 0.059 0.000 2.689 9 c HA 0.445 5.015 4.570 -0.000 0.000 0.409 9 c C 0.969 175.069 174.090 0.016 0.000 1.293 9 c CA -0.009 56.345 56.329 0.042 0.000 2.136 9 c CB -1.214 41.311 42.510 0.024 0.000 2.719 9 c HN 0.685 nan 8.230 nan 0.000 0.644 10 I N 1.067 121.636 120.570 -0.003 0.000 2.612 10 I HA 0.594 4.763 4.170 -0.000 0.000 0.295 10 I C 0.615 176.723 176.117 -0.016 0.000 1.011 10 I CA -0.466 60.823 61.300 -0.017 0.000 1.326 10 I CB 0.475 38.449 38.000 -0.044 0.000 1.427 10 I HN 0.714 nan 8.210 nan 0.000 0.537 11 A N 3.947 126.758 122.820 -0.015 0.000 2.567 11 A HA 0.392 4.712 4.320 -0.000 0.000 0.240 11 A C 1.353 178.929 177.584 -0.013 0.000 1.053 11 A CA 0.655 52.684 52.037 -0.013 0.000 0.755 11 A CB -0.891 18.102 19.000 -0.012 0.000 0.978 11 A HN 1.849 nan 8.150 nan 0.000 0.507 12 G N 1.640 110.436 108.800 -0.007 0.000 2.213 12 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.226 12 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.226 12 G C -0.055 174.853 174.900 0.013 0.000 0.992 12 G CA 0.360 45.460 45.100 0.000 0.000 0.632 12 G HN 0.867 nan 8.290 nan 0.000 0.511 13 E N 0.472 120.678 120.200 0.010 0.000 2.183 13 E HA 0.604 4.954 4.350 -0.000 0.000 0.271 13 E C 0.057 176.659 176.600 0.003 0.000 0.919 13 E CA -0.813 55.607 56.400 0.032 0.000 0.781 13 E CB 1.503 31.228 29.700 0.042 0.000 1.140 13 E HN 0.275 nan 8.360 nan 0.000 0.402 14 R N 1.654 122.155 120.500 0.002 0.000 2.404 14 R HA 0.306 4.646 4.340 -0.000 0.000 0.291 14 R C 0.045 176.220 176.300 -0.209 0.000 1.025 14 R CA -0.664 55.348 56.100 -0.147 0.000 0.991 14 R CB 1.253 31.378 30.300 -0.291 0.000 1.053 14 R HN 0.287 nan 8.270 nan 0.000 0.479 15 R N 2.282 122.637 120.500 -0.242 0.000 2.267 15 R HA 0.043 4.383 4.340 -0.000 0.000 0.319 15 R C -0.418 175.685 176.300 -0.328 0.000 1.067 15 R CA 0.244 56.238 56.100 -0.176 0.000 0.936 15 R CB 0.434 30.693 30.300 -0.069 0.000 1.006 15 R HN 0.657 nan 8.270 nan 0.000 0.452 16 Y N 2.734 122.938 120.300 -0.160 0.000 2.481 16 Y HA 0.337 4.887 4.550 0.000 0.000 0.247 16 Y C 1.029 177.059 175.900 0.217 0.000 1.151 16 Y CA 0.591 58.647 58.100 -0.074 0.000 1.238 16 Y CB 1.684 39.965 38.460 -0.299 0.000 1.179 16 Y HN 0.915 nan 8.280 nan 0.000 0.524 17 G N -0.872 108.147 108.800 0.366 0.000 2.368 17 G HA2 0.239 4.199 3.960 -0.000 0.000 0.269 17 G HA3 0.239 4.199 3.960 -0.000 0.000 0.269 17 G C -1.307 173.801 174.900 0.347 0.000 1.291 17 G CA -0.808 44.522 45.100 0.383 0.000 0.903 17 G HN -0.208 nan 8.290 nan 0.000 0.483 18 T N 0.008 114.724 114.554 0.269 0.000 2.881 18 T HA 0.555 4.905 4.350 -0.000 0.000 0.290 18 T C -0.263 174.545 174.700 0.180 0.000 1.000 18 T CA -0.218 62.018 62.100 0.227 0.000 0.978 18 T CB 1.146 70.107 68.868 0.156 0.000 0.997 18 T HN 0.794 nan 8.240 nan 0.000 0.443 19 c N 3.360 122.108 118.600 0.247 0.000 2.405 19 c HA 0.618 5.188 4.570 -0.000 0.000 0.365 19 c C 0.392 174.666 174.090 0.308 0.000 1.233 19 c CA -0.902 55.531 56.329 0.173 0.000 2.230 19 c CB -0.549 42.029 42.510 0.114 0.000 2.443 19 c HN 0.752 nan 8.230 nan 0.000 0.556 20 I N 2.728 123.431 120.570 0.223 0.000 2.420 20 I HA 0.388 4.558 4.170 -0.000 0.000 0.282 20 I C -0.861 175.454 176.117 0.330 0.000 1.019 20 I CA -0.223 61.241 61.300 0.274 0.000 1.130 20 I CB 0.566 38.655 38.000 0.149 0.000 1.262 20 I HN 0.650 nan 8.210 nan 0.000 0.454 21 Y N 5.203 125.691 120.300 0.313 0.000 2.519 21 Y HA 0.231 4.781 4.550 0.000 0.000 0.336 21 Y C -0.005 176.127 175.900 0.387 0.000 1.089 21 Y CA -1.004 57.222 58.100 0.211 0.000 1.025 21 Y CB 1.513 39.928 38.460 -0.075 0.000 1.318 21 Y HN 0.640 nan 8.280 nan 0.000 0.452 22 Q N 3.902 123.525 119.800 -0.295 0.000 2.461 22 Q HA -0.229 4.111 4.340 -0.000 0.000 0.273 22 Q C 0.950 176.943 176.000 -0.012 0.000 1.163 22 Q CA 1.411 57.075 55.803 -0.231 0.000 0.929 22 Q CB -1.629 26.902 28.738 -0.345 0.000 1.334 22 Q HN 1.630 nan 8.270 nan 0.000 0.499 23 G N -0.303 108.521 108.800 0.040 0.000 2.198 23 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 23 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 23 G C -0.059 174.852 174.900 0.019 0.000 1.025 23 G CA 0.746 45.864 45.100 0.031 0.000 0.769 23 G HN 0.353 nan 8.290 nan 0.000 0.507 24 R N -1.380 119.161 120.500 0.068 0.000 2.808 24 R HA 0.701 5.041 4.340 -0.000 0.000 0.272 24 R C -0.038 176.240 176.300 -0.035 0.000 0.995 24 R CA -1.032 55.010 56.100 -0.096 0.000 0.917 24 R CB 1.415 31.487 30.300 -0.380 0.000 1.217 24 R HN 0.134 nan 8.270 nan 0.000 0.471 25 L N 1.331 122.459 121.223 -0.158 0.000 2.325 25 L HA 0.531 4.871 4.340 -0.000 0.000 0.279 25 L C -1.020 175.753 176.870 -0.163 0.000 1.054 25 L CA -0.400 54.436 54.840 -0.007 0.000 0.804 25 L CB 0.691 42.756 42.059 0.010 0.000 1.200 25 L HN 0.457 nan 8.230 nan 0.000 0.436 26 W N 0.388 121.749 121.300 0.102 0.000 3.031 26 W HA 0.669 5.330 4.660 0.001 0.000 0.337 26 W C -0.420 176.178 176.519 0.132 0.000 1.187 26 W CA -0.777 56.639 57.345 0.118 0.000 1.166 26 W CB 1.455 31.006 29.460 0.152 0.000 1.437 26 W HN 0.427 nan 8.180 nan 0.000 0.551 27 A N 2.052 125.097 122.820 0.375 0.000 2.450 27 A HA 0.452 4.772 4.320 -0.000 0.000 0.255 27 A C -1.188 176.612 177.584 0.360 0.000 1.096 27 A CA -0.186 52.024 52.037 0.289 0.000 0.778 27 A CB -0.153 18.962 19.000 0.192 0.000 1.031 27 A HN 0.552 nan 8.150 nan 0.000 0.494 28 F N 3.772 123.822 119.950 0.166 0.000 2.404 28 F HA 0.536 5.063 4.527 -0.000 0.000 0.358 28 F C -0.421 175.489 175.800 0.183 0.000 1.120 28 F CA -1.503 56.584 58.000 0.144 0.000 1.144 28 F CB 0.352 39.424 39.000 0.120 0.000 1.133 28 F HN 0.508 nan 8.300 nan 0.000 0.495 29 c N 5.401 123.931 118.600 -0.116 0.000 2.498 29 c HA 0.775 5.345 4.570 -0.000 0.000 0.316 29 c C -0.463 173.570 174.090 -0.095 0.000 1.209 29 c CA -0.879 55.409 56.329 -0.068 0.000 1.518 29 c CB 0.187 42.754 42.510 0.095 0.000 2.147 29 c HN 1.002 nan 8.230 nan 0.000 0.483 30 c N 0.000 118.601 118.600 0.002 0.000 2.653 30 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 30 c CA 0.000 56.329 56.329 0.000 0.000 1.963 30 c CB 0.000 42.357 42.510 -0.255 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568