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 2pm5_1_B DATA FIRST_RESID 1 DATA SEQUENCE DcYcRIPAcI AGEXXYGTcI YQGXLWAFcc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 175.996 176.300 -0.507 0.000 2.045 1 D CA 0.000 53.807 54.000 -0.321 0.000 0.868 1 D CB 0.000 40.593 40.800 -0.345 0.000 0.688 2 c N 0.005 118.223 118.600 -0.636 0.000 2.595 2 c HA 0.877 5.447 4.570 -0.000 0.000 0.338 2 c C -1.068 172.515 174.090 -0.846 0.000 1.219 2 c CA -0.548 55.350 56.329 -0.718 0.000 1.811 2 c CB 0.523 42.512 42.510 -0.868 0.000 2.313 2 c HN 0.417 nan 8.230 nan 0.000 0.499 3 Y N -0.894 119.252 120.300 -0.258 0.000 2.457 3 Y HA 0.434 4.984 4.550 -0.000 0.000 0.343 3 Y C -0.163 175.716 175.900 -0.036 0.000 0.994 3 Y CA -0.760 57.277 58.100 -0.105 0.000 1.031 3 Y CB 0.989 39.410 38.460 -0.065 0.000 1.246 3 Y HN 0.612 nan 8.280 nan 0.000 0.449 4 c N 4.013 122.712 118.600 0.164 0.000 2.373 4 c HA 0.598 5.167 4.570 -0.000 0.000 0.354 4 c C 0.212 174.519 174.090 0.362 0.000 1.249 4 c CA -0.804 55.653 56.329 0.214 0.000 1.784 4 c CB -1.321 41.157 42.510 -0.053 0.000 2.408 4 c HN 0.727 nan 8.230 nan 0.000 0.542 5 R N 2.904 123.685 120.500 0.468 0.000 2.750 5 R HA 0.800 5.139 4.340 -0.000 0.000 0.281 5 R C -1.254 175.250 176.300 0.340 0.000 0.972 5 R CA -0.635 55.725 56.100 0.434 0.000 0.912 5 R CB 1.885 32.310 30.300 0.209 0.000 1.187 5 R HN 0.591 nan 8.270 nan 0.000 0.464 6 I N 2.384 123.044 120.570 0.150 0.000 2.498 6 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 6 I C -1.311 174.787 176.117 -0.032 0.000 1.032 6 I CA -1.629 59.622 61.300 -0.082 0.000 1.073 6 I CB 2.423 40.187 38.000 -0.392 0.000 1.251 6 I HN 0.594 nan 8.210 nan 0.000 0.426 7 P HA 0.380 nan 4.420 nan 0.000 0.245 7 P C -0.237 177.061 177.300 -0.005 0.000 1.203 7 P CA 0.245 63.321 63.100 -0.041 0.000 0.792 7 P CB 0.808 32.484 31.700 -0.040 0.000 0.997 8 A N -0.971 121.860 122.820 0.018 0.000 2.612 8 A HA 0.501 4.821 4.320 -0.000 0.000 0.293 8 A C -0.693 176.912 177.584 0.034 0.000 1.075 8 A CA -0.596 51.456 52.037 0.024 0.000 0.680 8 A CB 0.506 19.510 19.000 0.005 0.000 1.279 8 A HN 0.080 nan 8.150 nan 0.000 0.411 9 c N 1.051 119.671 118.600 0.033 0.000 2.679 9 c HA 0.426 4.996 4.570 -0.000 0.000 0.417 9 c C 1.121 175.212 174.090 0.001 0.000 1.302 9 c CA 0.337 56.681 56.329 0.025 0.000 1.973 9 c CB -1.329 41.195 42.510 0.024 0.000 2.715 9 c HN 0.761 nan 8.230 nan 0.000 0.628 10 I N 1.117 121.676 120.570 -0.019 0.000 3.210 10 I HA 0.712 4.882 4.170 -0.000 0.000 0.316 10 I C 0.587 176.689 176.117 -0.025 0.000 1.067 10 I CA -0.633 60.647 61.300 -0.033 0.000 1.047 10 I CB 0.434 38.395 38.000 -0.065 0.000 1.352 10 I HN 0.672 nan 8.210 nan 0.000 0.565 11 A N 2.065 124.870 122.820 -0.026 0.000 2.566 11 A HA 0.388 4.708 4.320 -0.000 0.000 0.245 11 A C 1.294 178.873 177.584 -0.009 0.000 1.056 11 A CA 0.558 52.586 52.037 -0.016 0.000 0.757 11 A CB -1.404 17.586 19.000 -0.017 0.000 0.979 11 A HN 2.043 nan 8.150 nan 0.000 0.508 12 G N 1.892 110.693 108.800 0.001 0.000 2.176 12 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.253 12 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.253 12 G C 0.016 174.934 174.900 0.030 0.000 0.979 12 G CA 0.627 45.735 45.100 0.013 0.000 0.641 12 G HN 0.879 nan 8.290 nan 0.000 0.530 17 G N -0.186 108.846 108.800 0.386 0.000 2.512 17 G HA2 0.458 4.418 3.960 -0.000 0.000 0.181 17 G HA3 0.458 4.418 3.960 -0.000 0.000 0.181 17 G C -1.177 173.886 174.900 0.272 0.000 1.173 17 G CA 0.053 45.308 45.100 0.260 0.000 0.988 17 G HN -0.137 nan 8.290 nan 0.000 0.485 18 T N -0.935 113.730 114.554 0.184 0.000 2.868 18 T HA 0.599 4.948 4.350 -0.000 0.000 0.306 18 T C -1.147 173.638 174.700 0.142 0.000 1.224 18 T CA -0.256 61.959 62.100 0.191 0.000 1.012 18 T CB 1.557 70.503 68.868 0.130 0.000 1.221 18 T HN 1.077 nan 8.240 nan 0.000 0.499 19 c N 1.857 120.599 118.600 0.235 0.000 2.547 19 c HA 0.752 5.322 4.570 -0.000 0.000 0.313 19 c C -0.682 173.594 174.090 0.310 0.000 1.191 19 c CA -0.972 55.466 56.329 0.181 0.000 1.474 19 c CB 0.093 42.668 42.510 0.108 0.000 2.081 19 c HN 0.785 nan 8.230 nan 0.000 0.476 20 I N 3.168 123.871 120.570 0.222 0.000 2.330 20 I HA 0.460 4.630 4.170 -0.000 0.000 0.289 20 I C -0.506 175.793 176.117 0.304 0.000 1.001 20 I CA -0.113 61.350 61.300 0.272 0.000 1.193 20 I CB 0.311 38.401 38.000 0.150 0.000 1.345 20 I HN 0.683 nan 8.210 nan 0.000 0.461 21 Y N 6.056 126.524 120.300 0.280 0.000 2.401 21 Y HA 0.294 4.844 4.550 -0.000 0.000 0.330 21 Y C -0.549 175.551 175.900 0.333 0.000 1.071 21 Y CA -1.227 56.969 58.100 0.160 0.000 1.049 21 Y CB 1.544 39.871 38.460 -0.222 0.000 1.239 21 Y HN 0.749 nan 8.280 nan 0.000 0.437 22 Q N 4.085 123.678 119.800 -0.345 0.000 2.410 22 Q HA -0.162 4.178 4.340 -0.000 0.000 0.369 22 Q C 0.514 176.501 176.000 -0.022 0.000 1.342 22 Q CA 1.225 56.886 55.803 -0.238 0.000 1.133 22 Q CB -2.003 26.490 28.738 -0.409 0.000 1.288 22 Q HN 1.738 nan 8.270 nan 0.000 0.320 26 W N 2.162 123.523 121.300 0.102 0.000 2.627 26 W HA 0.779 5.439 4.660 -0.000 0.000 0.339 26 W C 0.195 176.790 176.519 0.127 0.000 1.058 26 W CA -0.554 56.860 57.345 0.115 0.000 1.223 26 W CB 1.781 31.325 29.460 0.140 0.000 1.389 26 W HN 0.505 nan 8.180 nan 0.000 0.541 27 A N 2.843 125.870 122.820 0.345 0.000 2.309 27 A HA 0.444 4.764 4.320 -0.000 0.000 0.290 27 A C -1.271 176.515 177.584 0.335 0.000 1.206 27 A CA -0.475 51.724 52.037 0.270 0.000 0.850 27 A CB -0.178 18.924 19.000 0.169 0.000 1.118 27 A HN 0.533 nan 8.150 nan 0.000 0.523 28 F N 3.658 123.708 119.950 0.168 0.000 2.438 28 F HA 0.434 4.960 4.527 -0.000 0.000 0.360 28 F C -0.204 175.713 175.800 0.194 0.000 1.118 28 F CA -0.810 57.284 58.000 0.157 0.000 1.164 28 F CB 0.214 39.291 39.000 0.127 0.000 1.131 28 F HN 0.501 nan 8.300 nan 0.000 0.527 29 c N 5.715 124.155 118.600 -0.267 0.000 2.369 29 c HA 0.726 5.296 4.570 -0.000 0.000 0.322 29 c C -0.390 173.607 174.090 -0.156 0.000 1.258 29 c CA -0.913 55.369 56.329 -0.079 0.000 1.487 29 c CB -0.437 42.109 42.510 0.061 0.000 2.165 29 c HN 0.981 nan 8.230 nan 0.000 0.483 30 c N 0.000 118.617 118.600 0.028 0.000 2.653 30 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 30 c CA 0.000 56.325 56.329 -0.006 0.000 1.963 30 c CB 0.000 42.375 42.510 -0.226 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568