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 3l33_1_H DATA FIRST_RESID 4 DATA SEQUENCE VcSEQAETGP cRAMISRWYF DVTEGKcAPF FYGGcGGNRN NFDTEEYcMA DATA SEQUENCE Vc 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.150 176.094 0.093 0.000 1.182 4 V CA 0.000 62.323 62.300 0.039 0.000 1.235 4 V CB 0.000 31.839 31.823 0.027 0.000 1.184 5 c N 2.129 120.781 118.600 0.087 0.000 2.511 5 c HA 0.085 4.655 4.570 0.000 0.000 0.277 5 c C 2.342 176.563 174.090 0.219 0.000 1.451 5 c CA 1.435 57.838 56.329 0.123 0.000 1.735 5 c CB -1.296 41.137 42.510 -0.128 0.000 1.704 5 c HN 0.775 nan 8.230 nan 0.000 0.571 6 S N -1.351 114.440 115.700 0.153 0.000 2.578 6 S HA 0.151 4.621 4.470 0.000 0.000 0.228 6 S C 0.028 174.694 174.600 0.110 0.000 1.022 6 S CA -0.244 58.051 58.200 0.159 0.000 0.967 6 S CB -0.059 63.204 63.200 0.104 0.000 0.914 6 S HN 0.635 nan 8.310 nan 0.000 0.515 7 E N 1.980 122.231 120.200 0.084 0.000 2.422 7 E HA 0.151 4.501 4.350 0.000 0.000 0.260 7 E C -0.194 176.408 176.600 0.003 0.000 1.108 7 E CA 0.086 56.504 56.400 0.031 0.000 0.943 7 E CB 0.340 30.045 29.700 0.008 0.000 0.961 7 E HN 0.438 nan 8.360 nan 0.000 0.443 8 Q N 0.497 120.262 119.800 -0.057 0.000 2.327 8 Q HA 0.272 4.612 4.340 0.000 0.000 0.254 8 Q C -0.621 175.186 176.000 -0.321 0.000 0.952 8 Q CA -0.562 55.154 55.803 -0.144 0.000 0.884 8 Q CB 1.143 29.814 28.738 -0.112 0.000 1.224 8 Q HN 0.562 nan 8.270 nan 0.000 0.422 9 A N 2.928 125.349 122.820 -0.664 0.000 2.545 9 A HA -0.015 4.305 4.320 0.000 0.000 0.253 9 A C -0.100 177.121 177.584 -0.605 0.000 1.074 9 A CA 0.444 51.809 52.037 -1.121 0.000 0.760 9 A CB -0.096 17.738 19.000 -1.943 0.000 1.005 9 A HN 0.734 nan 8.150 nan 0.000 0.506 10 E N 2.348 122.301 120.200 -0.410 0.000 2.220 10 E HA 0.288 4.638 4.350 0.000 0.000 0.256 10 E C 0.811 177.551 176.600 0.234 0.000 0.881 10 E CA 0.019 56.386 56.400 -0.056 0.000 0.766 10 E CB 1.339 31.024 29.700 -0.026 0.000 1.187 10 E HN 0.649 nan 8.360 nan 0.000 0.419 11 T N 2.530 117.238 114.554 0.256 0.000 2.867 11 T HA 0.169 4.519 4.350 0.000 0.000 0.268 11 T C 0.953 175.804 174.700 0.251 0.000 1.057 11 T CA 1.521 63.827 62.100 0.343 0.000 1.136 11 T CB -0.444 68.561 68.868 0.229 0.000 0.874 11 T HN 0.904 nan 8.240 nan 0.000 0.466 12 G N 0.987 109.888 108.800 0.168 0.000 2.796 12 G HA2 -0.109 3.851 3.960 0.000 0.000 0.571 12 G HA3 -0.109 3.851 3.960 0.000 0.000 0.571 12 G C -1.905 173.018 174.900 0.038 0.000 1.370 12 G CA -0.296 44.871 45.100 0.111 0.000 0.856 12 G HN 0.279 nan 8.290 nan 0.000 0.538 13 P HA 0.218 nan 4.420 nan 0.000 0.235 13 P C 0.985 178.266 177.300 -0.032 0.000 1.177 13 P CA 0.604 63.700 63.100 -0.005 0.000 0.785 13 P CB 0.227 31.926 31.700 -0.001 0.000 0.885 14 c N 0.752 119.311 118.600 -0.067 0.000 2.604 14 c HA 0.271 4.841 4.570 0.000 0.000 0.396 14 c C 1.595 175.629 174.090 -0.093 0.000 1.282 14 c CA -0.381 55.893 56.329 -0.093 0.000 2.292 14 c CB -0.093 42.330 42.510 -0.144 0.000 2.633 14 c HN 0.226 nan 8.230 nan 0.000 0.620 15 R N 1.128 121.582 120.500 -0.077 0.000 2.696 15 R HA 0.356 4.696 4.340 0.000 0.000 0.355 15 R C 0.285 176.544 176.300 -0.068 0.000 1.138 15 R CA -0.145 55.918 56.100 -0.062 0.000 1.059 15 R CB 0.201 30.474 30.300 -0.045 0.000 1.380 15 R HN 0.775 nan 8.270 nan 0.000 0.578 16 A N 0.889 123.655 122.820 -0.089 0.000 2.336 16 A HA 0.597 4.917 4.320 0.000 0.000 0.291 16 A C -0.179 177.367 177.584 -0.063 0.000 1.266 16 A CA -0.425 51.566 52.037 -0.077 0.000 0.891 16 A CB 0.667 19.615 19.000 -0.086 0.000 1.366 16 A HN 0.322 nan 8.150 nan 0.000 0.507 17 M N 0.880 120.462 119.600 -0.031 0.000 1.988 17 M HA 0.407 4.888 4.480 0.000 0.000 0.243 17 M C -2.103 174.300 176.300 0.172 0.000 0.897 17 M CA -0.235 55.080 55.300 0.025 0.000 0.935 17 M CB 0.309 32.819 32.600 -0.149 0.000 1.956 17 M HN 0.517 nan 8.290 nan 0.000 0.389 18 I N 1.308 121.997 120.570 0.198 0.000 2.460 18 I HA 0.425 4.595 4.170 0.000 0.000 0.298 18 I C -0.015 176.144 176.117 0.070 0.000 0.989 18 I CA -0.107 61.292 61.300 0.165 0.000 1.173 18 I CB 2.427 40.509 38.000 0.136 0.000 1.338 18 I HN 0.437 nan 8.210 nan 0.000 0.456 19 S N 6.113 121.768 115.700 -0.076 0.000 2.438 19 S HA 0.691 5.161 4.470 0.000 0.000 0.293 19 S C -0.159 174.231 174.600 -0.350 0.000 1.141 19 S CA -0.804 57.115 58.200 -0.469 0.000 1.080 19 S CB 0.760 63.686 63.200 -0.457 0.000 0.978 19 S HN 0.341 nan 8.310 nan 0.000 0.479 20 R N 0.832 120.990 120.500 -0.570 0.000 2.869 20 R HA 0.512 4.852 4.340 0.000 0.000 0.263 20 R C -1.628 174.544 176.300 -0.213 0.000 1.066 20 R CA -0.805 55.153 56.100 -0.237 0.000 0.960 20 R CB 0.816 30.920 30.300 -0.326 0.000 1.221 20 R HN 0.595 nan 8.270 nan 0.000 0.474 21 W N 0.619 122.084 121.300 0.274 0.000 2.706 21 W HA 0.536 5.197 4.660 0.000 0.000 0.346 21 W C -0.423 176.478 176.519 0.637 0.000 1.071 21 W CA -0.522 57.049 57.345 0.376 0.000 1.206 21 W CB 0.789 30.359 29.460 0.185 0.000 1.413 21 W HN 0.466 nan 8.180 nan 0.000 0.542 22 Y N 0.625 121.243 120.300 0.530 0.000 2.479 22 Y HA 0.609 5.159 4.550 0.000 0.000 0.338 22 Y C -1.664 174.364 175.900 0.215 0.000 1.055 22 Y CA -2.511 55.792 58.100 0.340 0.000 1.023 22 Y CB 0.798 39.232 38.460 -0.042 0.000 1.287 22 Y HN 0.375 nan 8.280 nan 0.000 0.447 23 F N 5.422 125.361 119.950 -0.018 0.000 2.471 23 F HA 0.260 4.787 4.527 0.000 0.000 0.365 23 F C 0.095 175.801 175.800 -0.156 0.000 1.095 23 F CA -0.039 57.863 58.000 -0.164 0.000 1.174 23 F CB 0.338 39.289 39.000 -0.082 0.000 1.105 23 F HN 0.718 nan 8.300 nan 0.000 0.535 24 D N 5.680 125.527 120.400 -0.922 0.000 2.249 24 D HA 0.133 4.773 4.640 0.000 0.000 0.246 24 D C 1.073 176.984 176.300 -0.648 0.000 1.114 24 D CA -0.132 53.541 54.000 -0.545 0.000 0.854 24 D CB 1.769 42.299 40.800 -0.450 0.000 1.132 24 D HN 0.492 nan 8.370 nan 0.000 0.461 25 V N 1.908 121.701 119.914 -0.202 0.000 2.591 25 V HA -0.086 4.034 4.120 0.000 0.000 0.249 25 V C 2.098 178.151 176.094 -0.067 0.000 1.053 25 V CA 1.044 63.317 62.300 -0.045 0.000 1.068 25 V CB -0.940 30.952 31.823 0.114 0.000 0.689 25 V HN 0.469 nan 8.190 nan 0.000 0.462 26 T N 0.841 115.351 114.554 -0.072 0.000 2.737 26 T HA -0.127 4.223 4.350 0.000 0.000 0.265 26 T C 1.744 176.391 174.700 -0.088 0.000 1.038 26 T CA 2.045 64.112 62.100 -0.054 0.000 1.144 26 T CB -0.289 68.560 68.868 -0.031 0.000 0.866 26 T HN 0.640 nan 8.240 nan 0.000 0.434 27 E N 0.161 120.270 120.200 -0.151 0.000 2.481 27 E HA 0.200 4.551 4.350 0.000 0.000 0.195 27 E C 1.570 178.050 176.600 -0.199 0.000 1.047 27 E CA 0.162 56.467 56.400 -0.158 0.000 0.867 27 E CB -0.047 29.554 29.700 -0.166 0.000 0.858 27 E HN 0.537 nan 8.360 nan 0.000 0.513 28 G N 2.623 111.256 108.800 -0.278 0.000 2.180 28 G HA2 -0.359 3.601 3.960 0.000 0.000 0.263 28 G HA3 -0.359 3.601 3.960 0.000 0.000 0.263 28 G C 0.171 174.902 174.900 -0.281 0.000 0.989 28 G CA 1.469 46.442 45.100 -0.212 0.000 0.692 28 G HN 0.388 nan 8.290 nan 0.000 0.526 29 K N -1.485 118.614 120.400 -0.502 0.000 2.433 29 K HA 0.736 5.057 4.320 0.000 0.000 0.252 29 K C 0.107 176.397 176.600 -0.517 0.000 1.015 29 K CA -0.785 55.308 56.287 -0.323 0.000 0.860 29 K CB 1.369 33.774 32.500 -0.158 0.000 1.359 29 K HN 0.591 nan 8.250 nan 0.000 0.452 30 c N 0.242 118.729 118.600 -0.188 0.000 2.239 30 c HA 0.807 5.377 4.570 0.000 0.000 0.325 30 c C 0.742 174.795 174.090 -0.062 0.000 1.231 30 c CA -0.785 55.439 56.329 -0.175 0.000 1.652 30 c CB -0.509 42.024 42.510 0.039 0.000 2.284 30 c HN 0.821 nan 8.230 nan 0.000 0.499 31 A N 5.378 128.007 122.820 -0.320 0.000 2.280 31 A HA 0.890 5.210 4.320 0.000 0.000 0.268 31 A C -2.474 175.076 177.584 -0.057 0.000 1.111 31 A CA -1.074 50.852 52.037 -0.184 0.000 0.814 31 A CB -0.094 18.734 19.000 -0.287 0.000 1.093 31 A HN 0.737 nan 8.150 nan 0.000 0.498 32 P HA 0.647 nan 4.420 nan 0.000 0.285 32 P C -0.947 176.343 177.300 -0.016 0.000 1.269 32 P CA -0.238 62.574 63.100 -0.480 0.000 0.844 32 P CB 0.938 32.020 31.700 -1.031 0.000 1.094 33 F N -1.253 118.509 119.950 -0.314 0.000 2.754 33 F HA 0.717 5.245 4.527 0.001 0.000 0.320 33 F C -1.817 173.737 175.800 -0.409 0.000 1.156 33 F CA -1.375 56.505 58.000 -0.199 0.000 0.950 33 F CB 1.031 40.030 39.000 -0.002 0.000 1.388 33 F HN 0.010 nan 8.300 nan 0.000 0.485 34 F N 2.382 122.262 119.950 -0.117 0.000 2.375 34 F HA 0.383 4.910 4.527 0.000 0.000 0.361 34 F C -0.504 175.215 175.800 -0.136 0.000 1.117 34 F CA -0.773 57.109 58.000 -0.197 0.000 1.037 34 F CB 1.011 39.974 39.000 -0.061 0.000 1.192 34 F HN 0.503 nan 8.300 nan 0.000 0.452 35 Y N 1.726 121.866 120.300 -0.266 0.000 2.295 35 Y HA 0.514 5.064 4.550 0.000 0.000 0.331 35 Y C 1.030 176.945 175.900 0.025 0.000 1.311 35 Y CA -1.008 57.018 58.100 -0.123 0.000 1.430 35 Y CB 1.529 39.859 38.460 -0.215 0.000 1.339 35 Y HN 0.594 nan 8.280 nan 0.000 0.552 36 G N -0.320 108.242 108.800 -0.396 0.000 3.192 36 G HA2 0.385 4.345 3.960 0.000 0.000 0.239 36 G HA3 0.385 4.345 3.960 0.000 0.000 0.239 36 G C 0.787 175.367 174.900 -0.534 0.000 1.084 36 G CA 0.279 45.174 45.100 -0.343 0.000 0.784 36 G HN 1.516 nan 8.290 nan 0.000 0.540 37 G N -0.995 107.123 108.800 -1.138 0.000 2.307 37 G HA2 -0.187 3.773 3.960 0.000 0.000 0.210 37 G HA3 -0.187 3.773 3.960 0.000 0.000 0.210 37 G C 0.495 175.097 174.900 -0.495 0.000 1.005 37 G CA 0.400 45.093 45.100 -0.679 0.000 0.634 37 G HN 1.485 nan 8.290 nan 0.000 0.496 38 c N -0.939 117.387 118.600 -0.457 0.000 3.080 38 c HA 0.994 5.564 4.570 0.000 0.000 0.307 38 c C 1.695 175.847 174.090 0.104 0.000 1.311 38 c CA 0.334 56.625 56.329 -0.063 0.000 1.533 38 c CB 1.354 43.840 42.510 -0.041 0.000 1.970 38 c HN 2.539 nan 8.230 nan 0.000 0.467 39 G N 1.330 110.236 108.800 0.177 0.000 2.596 39 G HA2 0.327 4.287 3.960 0.000 0.000 0.295 39 G HA3 0.327 4.287 3.960 0.000 0.000 0.295 39 G C 1.088 176.163 174.900 0.293 0.000 1.240 39 G CA 1.676 46.881 45.100 0.176 0.000 0.985 39 G HN 3.363 nan 8.290 nan 0.000 0.555 40 G N -0.592 108.342 108.800 0.224 0.000 2.527 40 G HA2 0.265 4.226 3.960 0.000 0.000 0.268 40 G HA3 0.265 4.226 3.960 0.000 0.000 0.268 40 G C 0.013 174.964 174.900 0.085 0.000 1.175 40 G CA 1.457 46.676 45.100 0.198 0.000 0.962 40 G HN 2.919 nan 8.290 nan 0.000 0.560 41 N N -2.328 116.388 118.700 0.028 0.000 3.243 41 N HA 0.584 5.325 4.740 0.000 0.000 0.280 41 N C 0.597 176.066 175.510 -0.069 0.000 1.545 41 N CA -0.299 52.741 53.050 -0.016 0.000 0.854 41 N CB 0.402 38.878 38.487 -0.019 0.000 1.612 41 N HN 0.596 nan 8.380 nan 0.000 0.577 42 R N -1.190 119.264 120.500 -0.077 0.000 2.280 42 R HA 0.098 4.438 4.340 0.000 0.000 0.207 42 R C 0.132 176.310 176.300 -0.204 0.000 1.043 42 R CA 0.317 56.328 56.100 -0.149 0.000 1.006 42 R CB -0.513 29.721 30.300 -0.110 0.000 0.885 42 R HN 0.463 nan 8.270 nan 0.000 0.467 43 N N 2.175 120.841 118.700 -0.058 0.000 3.105 43 N HA -0.065 4.676 4.740 0.000 0.000 0.309 43 N C -1.147 174.436 175.510 0.121 0.000 1.291 43 N CA 0.240 53.351 53.050 0.103 0.000 1.153 43 N CB -0.452 38.129 38.487 0.157 0.000 1.447 43 N HN 0.098 nan 8.380 nan 0.000 0.555 44 N N 0.982 119.600 118.700 -0.137 0.000 2.480 44 N HA 0.226 4.966 4.740 0.000 0.000 0.289 44 N C -1.918 173.458 175.510 -0.222 0.000 1.073 44 N CA -0.336 52.725 53.050 0.019 0.000 0.885 44 N CB 0.347 38.743 38.487 -0.152 0.000 1.421 44 N HN -0.085 nan 8.380 nan 0.000 0.503 45 F N 2.349 122.450 119.950 0.252 0.000 2.496 45 F HA 0.209 4.737 4.527 0.000 0.000 0.341 45 F C 1.438 177.431 175.800 0.323 0.000 1.134 45 F CA -0.746 57.414 58.000 0.268 0.000 0.968 45 F CB 1.538 40.672 39.000 0.223 0.000 1.205 45 F HN 0.529 nan 8.300 nan 0.000 0.436 46 D N 1.909 122.547 120.400 0.398 0.000 2.587 46 D HA -0.284 4.356 4.640 0.000 0.000 0.487 46 D C 0.623 177.117 176.300 0.324 0.000 0.974 46 D CA 2.699 56.889 54.000 0.316 0.000 1.412 46 D CB -0.030 40.941 40.800 0.286 0.000 1.100 46 D HN 0.463 nan 8.370 nan 0.000 0.439 47 T N -2.548 112.178 114.554 0.286 0.000 2.807 47 T HA 0.302 4.653 4.350 0.000 0.000 0.279 47 T C 0.665 175.225 174.700 -0.234 0.000 0.993 47 T CA -0.584 61.547 62.100 0.051 0.000 0.970 47 T CB 1.867 70.734 68.868 -0.002 0.000 0.950 47 T HN 0.271 nan 8.240 nan 0.000 0.441 48 E N 1.844 121.412 120.200 -1.053 0.000 2.108 48 E HA -0.334 4.017 4.350 0.000 0.000 0.203 48 E C 1.541 177.764 176.600 -0.629 0.000 1.022 48 E CA 2.232 57.733 56.400 -1.497 0.000 0.823 48 E CB -0.145 27.922 29.700 -2.721 0.000 0.744 48 E HN 0.974 nan 8.360 nan 0.000 0.456 49 E N -1.051 118.901 120.200 -0.413 0.000 2.171 49 E HA -0.242 4.108 4.350 0.000 0.000 0.197 49 E C 2.020 178.556 176.600 -0.107 0.000 0.997 49 E CA 1.340 57.612 56.400 -0.214 0.000 0.810 49 E CB -0.309 29.315 29.700 -0.128 0.000 0.738 49 E HN 0.350 nan 8.360 nan 0.000 0.467 50 Y N 0.420 120.597 120.300 -0.206 0.000 2.286 50 Y HA -0.138 4.412 4.550 0.001 0.000 0.293 50 Y C 2.294 178.023 175.900 -0.285 0.000 1.124 50 Y CA 0.937 58.980 58.100 -0.095 0.000 1.178 50 Y CB -0.856 37.655 38.460 0.085 0.000 1.010 50 Y HN 0.316 nan 8.280 nan 0.000 0.536 51 c N 0.607 118.812 118.600 -0.658 0.000 2.432 51 c HA -0.225 4.346 4.570 0.000 0.000 0.277 51 c C 2.622 176.294 174.090 -0.697 0.000 1.249 51 c CA 1.610 57.148 56.329 -1.317 0.000 1.725 51 c CB -1.255 40.780 42.510 -0.792 0.000 2.028 51 c HN 0.651 nan 8.230 nan 0.000 0.477 52 M N 1.121 120.485 119.600 -0.394 0.000 2.082 52 M HA -0.149 4.331 4.480 0.000 0.000 0.258 52 M C 2.619 178.789 176.300 -0.216 0.000 1.069 52 M CA 2.352 57.507 55.300 -0.242 0.000 1.102 52 M CB -0.633 31.857 32.600 -0.184 0.000 1.336 52 M HN 0.602 nan 8.290 nan 0.000 0.404 53 A N -0.527 122.185 122.820 -0.180 0.000 1.908 53 A HA -0.116 4.204 4.320 0.000 0.000 0.218 53 A C 2.133 179.632 177.584 -0.143 0.000 1.181 53 A CA 1.872 53.847 52.037 -0.103 0.000 0.627 53 A CB -0.844 18.166 19.000 0.018 0.000 0.818 53 A HN 0.353 nan 8.150 nan 0.000 0.445 54 V N -1.400 118.361 119.914 -0.255 0.000 2.599 54 V HA -0.061 4.060 4.120 0.000 0.000 0.245 54 V C 1.278 177.210 176.094 -0.270 0.000 1.046 54 V CA 0.791 62.959 62.300 -0.219 0.000 1.065 54 V CB -0.563 31.152 31.823 -0.181 0.000 0.703 54 V HN 0.625 nan 8.190 nan 0.000 0.464 55 c N 0.000 118.354 118.600 -0.410 0.000 2.653 55 c HA 0.000 4.570 4.570 0.000 0.000 0.325 55 c CA 0.000 55.989 56.329 -0.567 0.000 1.963 55 c CB 0.000 42.098 42.510 -0.687 0.000 2.134 55 c HN 0.000 nan 8.230 nan 0.000 0.568