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 1iju_1_D DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TKIQGTcYRG KAKccK 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 0.000 176.327 176.300 0.045 0.000 2.045 1 D CA 0.000 54.022 54.000 0.036 0.000 0.868 1 D CB 0.000 40.847 40.800 0.078 0.000 0.688 2 H N -0.662 118.391 119.070 -0.028 0.000 2.319 2 H HA -0.215 4.339 4.556 -0.003 0.000 0.297 2 H C 1.334 176.684 175.328 0.036 0.000 1.097 2 H CA 2.164 58.185 56.048 -0.045 0.000 1.285 2 H CB -0.047 29.756 29.762 0.069 0.000 1.368 2 H HN 0.477 nan 8.280 nan 0.000 0.495 3 Y N 1.514 121.756 120.300 -0.096 0.000 2.097 3 Y HA -0.282 4.263 4.550 -0.007 0.000 0.282 3 Y C 2.737 178.555 175.900 -0.137 0.000 1.152 3 Y CA 2.284 60.295 58.100 -0.148 0.000 1.136 3 Y CB -0.569 37.874 38.460 -0.028 0.000 0.975 3 Y HN 0.285 nan 8.280 nan 0.000 0.498 4 N N -0.604 118.169 118.700 0.122 0.000 2.166 4 N HA -0.228 4.509 4.740 -0.005 0.000 0.186 4 N C 2.125 177.587 175.510 -0.081 0.000 1.019 4 N CA 1.406 54.477 53.050 0.035 0.000 0.856 4 N CB -0.717 37.813 38.487 0.073 0.000 0.993 4 N HN 0.543 nan 8.380 nan 0.000 0.426 5 c N -0.952 117.588 118.600 -0.100 0.000 2.413 5 c HA -0.040 4.527 4.570 -0.005 0.000 0.277 5 c C 2.543 176.538 174.090 -0.159 0.000 1.228 5 c CA 1.047 57.305 56.329 -0.119 0.000 1.731 5 c CB -1.137 41.298 42.510 -0.125 0.000 2.042 5 c HN 0.342 nan 8.230 nan 0.000 0.468 6 V N 0.867 120.630 119.914 -0.252 0.000 2.427 6 V HA -0.126 3.990 4.120 -0.005 0.000 0.248 6 V C 2.633 178.580 176.094 -0.246 0.000 1.051 6 V CA 2.318 64.464 62.300 -0.256 0.000 1.048 6 V CB -0.856 30.754 31.823 -0.354 0.000 0.666 6 V HN 0.624 nan 8.190 nan 0.000 0.456 7 S N 0.695 116.202 115.700 -0.321 0.000 2.400 7 S HA -0.168 4.299 4.470 -0.005 0.000 0.232 7 S C 2.027 176.533 174.600 -0.157 0.000 1.025 7 S CA 1.728 59.755 58.200 -0.287 0.000 0.993 7 S CB -0.232 62.759 63.200 -0.349 0.000 0.808 7 S HN 0.693 nan 8.310 nan 0.000 0.478 8 S N -0.334 115.292 115.700 -0.124 0.000 2.524 8 S HA 0.402 4.869 4.470 -0.005 0.000 0.216 8 S C 1.497 176.057 174.600 -0.067 0.000 0.987 8 S CA 0.463 58.617 58.200 -0.077 0.000 0.909 8 S CB 0.586 63.752 63.200 -0.057 0.000 0.781 8 S HN 0.701 nan 8.310 nan 0.000 0.521 9 G N 0.749 109.501 108.800 -0.080 0.000 2.205 9 G HA2 -0.036 3.921 3.960 -0.005 0.000 0.180 9 G HA3 -0.036 3.921 3.960 -0.005 0.000 0.180 9 G C 0.229 175.099 174.900 -0.050 0.000 1.004 9 G CA -0.456 44.609 45.100 -0.058 0.000 0.670 9 G HN 0.784 nan 8.290 nan 0.000 0.496 10 G N -0.650 108.111 108.800 -0.064 0.000 2.522 10 G HA2 0.613 4.570 3.960 -0.005 0.000 0.304 10 G HA3 0.613 4.570 3.960 -0.005 0.000 0.304 10 G C -0.317 174.550 174.900 -0.056 0.000 1.210 10 G CA -0.349 44.719 45.100 -0.054 0.000 0.960 10 G HN 0.381 nan 8.290 nan 0.000 0.497 11 Q N -1.368 118.408 119.800 -0.040 0.000 2.365 11 Q HA 0.381 4.717 4.340 -0.005 0.000 0.269 11 Q C -1.183 174.784 176.000 -0.054 0.000 1.061 11 Q CA -0.661 55.126 55.803 -0.026 0.000 0.816 11 Q CB 2.588 31.329 28.738 0.004 0.000 1.325 11 Q HN 0.490 nan 8.270 nan 0.000 0.446 12 c N 3.412 121.976 118.600 -0.060 0.000 2.303 12 c HA 0.551 5.118 4.570 -0.005 0.000 0.341 12 c C -0.277 173.747 174.090 -0.111 0.000 1.244 12 c CA -0.518 55.696 56.329 -0.191 0.000 1.765 12 c CB -1.263 40.973 42.510 -0.457 0.000 2.379 12 c HN 0.555 nan 8.230 nan 0.000 0.530 13 L N 2.946 124.093 121.223 -0.127 0.000 2.436 13 L HA 0.351 4.688 4.340 -0.005 0.000 0.268 13 L C -0.062 176.783 176.870 -0.043 0.000 0.974 13 L CA -0.599 54.228 54.840 -0.021 0.000 0.826 13 L CB 1.450 43.521 42.059 0.019 0.000 1.291 13 L HN 0.597 nan 8.230 nan 0.000 0.406 14 Y N 0.386 120.728 120.300 0.070 0.000 2.263 14 Y HA -0.063 4.483 4.550 -0.007 0.000 0.292 14 Y C 1.897 177.818 175.900 0.035 0.000 1.130 14 Y CA 0.938 59.077 58.100 0.064 0.000 1.179 14 Y CB 0.368 38.870 38.460 0.071 0.000 0.998 14 Y HN 0.578 nan 8.280 nan 0.000 0.532 15 S N -0.703 115.102 115.700 0.175 0.000 2.298 15 S HA 0.590 5.057 4.470 -0.005 0.000 0.245 15 S C 0.180 174.812 174.600 0.053 0.000 1.230 15 S CA -0.359 57.898 58.200 0.096 0.000 1.009 15 S CB -0.067 63.179 63.200 0.075 0.000 1.019 15 S HN 0.216 nan 8.310 nan 0.000 0.459 16 A N -0.054 122.784 122.820 0.029 0.000 2.269 16 A HA 0.493 4.810 4.320 -0.005 0.000 0.319 16 A C -0.149 177.435 177.584 0.001 0.000 1.110 16 A CA -0.504 51.540 52.037 0.011 0.000 0.847 16 A CB 0.064 19.066 19.000 0.004 0.000 1.161 16 A HN 0.781 nan 8.150 nan 0.000 0.497 17 c N 2.933 121.528 118.600 -0.008 0.000 2.638 17 c HA 0.322 4.889 4.570 -0.005 0.000 0.410 17 c C -1.447 172.629 174.090 -0.023 0.000 1.404 17 c CA -0.446 55.875 56.329 -0.013 0.000 1.651 17 c CB -0.992 41.510 42.510 -0.013 0.000 2.495 17 c HN 0.660 nan 8.230 nan 0.000 0.606 18 P HA 0.160 nan 4.420 nan 0.000 0.282 18 P C 0.158 177.398 177.300 -0.099 0.000 1.286 18 P CA -0.546 62.523 63.100 -0.051 0.000 0.777 18 P CB 0.383 32.065 31.700 -0.030 0.000 1.184 19 I N 0.354 120.803 120.570 -0.201 0.000 2.683 19 I HA -0.076 4.091 4.170 -0.005 0.000 0.286 19 I C 0.287 176.148 176.117 -0.426 0.000 1.175 19 I CA 0.436 61.457 61.300 -0.465 0.000 1.429 19 I CB -0.778 36.766 38.000 -0.761 0.000 1.371 19 I HN 0.426 nan 8.210 nan 0.000 0.569 20 F N 2.050 121.998 119.950 -0.003 0.000 2.656 20 F HA -0.271 4.252 4.527 -0.006 0.000 0.381 20 F C 0.704 176.499 175.800 -0.007 0.000 0.603 20 F CA 0.567 58.564 58.000 -0.005 0.000 1.335 20 F CB -2.030 36.968 39.000 -0.005 0.000 1.836 20 F HN 0.629 nan 8.300 nan 0.000 0.290 21 T N -1.010 113.599 114.554 0.092 0.000 2.930 21 T HA 0.766 5.113 4.350 -0.005 0.000 0.290 21 T C -0.614 174.100 174.700 0.022 0.000 1.052 21 T CA -0.562 61.572 62.100 0.057 0.000 1.017 21 T CB 3.230 72.122 68.868 0.040 0.000 1.137 21 T HN 0.372 nan 8.240 nan 0.000 0.511 22 K N 0.801 121.209 120.400 0.014 0.000 2.482 22 K HA 0.595 4.911 4.320 -0.005 0.000 0.257 22 K C -0.816 175.780 176.600 -0.007 0.000 0.969 22 K CA -1.184 55.104 56.287 0.002 0.000 0.842 22 K CB 2.257 34.761 32.500 0.006 0.000 1.359 22 K HN 0.729 nan 8.250 nan 0.000 0.441 23 I N 2.131 122.694 120.570 -0.011 0.000 2.598 23 I HA -0.052 4.115 4.170 -0.005 0.000 0.284 23 I C -0.412 175.694 176.117 -0.018 0.000 1.140 23 I CA 0.247 61.536 61.300 -0.019 0.000 1.420 23 I CB 0.397 38.386 38.000 -0.019 0.000 1.387 23 I HN 0.652 nan 8.210 nan 0.000 0.553 24 Q N 6.741 126.526 119.800 -0.025 0.000 2.215 24 Q HA 0.362 4.699 4.340 -0.005 0.000 0.337 24 Q C 0.001 175.983 176.000 -0.029 0.000 0.887 24 Q CA -0.092 55.697 55.803 -0.023 0.000 1.134 24 Q CB 1.316 30.041 28.738 -0.022 0.000 1.303 24 Q HN 1.023 nan 8.270 nan 0.000 0.421 25 G N 0.937 109.718 108.800 -0.032 0.000 2.331 25 G HA2 -0.079 3.878 3.960 -0.005 0.000 0.479 25 G HA3 -0.079 3.878 3.960 -0.005 0.000 0.479 25 G C -0.573 174.295 174.900 -0.054 0.000 1.262 25 G CA -0.300 44.779 45.100 -0.036 0.000 1.029 25 G HN 0.256 nan 8.290 nan 0.000 0.487 26 T N -3.077 111.440 114.554 -0.062 0.000 2.887 26 T HA 0.803 5.150 4.350 -0.005 0.000 0.292 26 T C -0.162 174.460 174.700 -0.130 0.000 1.087 26 T CA 0.016 62.062 62.100 -0.090 0.000 1.009 26 T CB 1.765 70.597 68.868 -0.061 0.000 1.203 26 T HN 1.717 nan 8.240 nan 0.000 0.518 27 c N -0.380 118.091 118.600 -0.214 0.000 3.154 27 c HA 0.682 5.249 4.570 -0.005 0.000 0.312 27 c C -0.829 173.127 174.090 -0.225 0.000 1.349 27 c CA -0.921 55.213 56.329 -0.326 0.000 1.518 27 c CB -0.157 41.918 42.510 -0.724 0.000 1.934 27 c HN 1.115 nan 8.230 nan 0.000 0.462 28 Y N 0.977 121.252 120.300 -0.041 0.000 3.078 28 Y HA -0.232 4.318 4.550 0.001 0.000 0.202 28 Y C 0.862 176.749 175.900 -0.022 0.000 1.322 28 Y CA 0.299 58.369 58.100 -0.051 0.000 1.118 28 Y CB -1.186 37.202 38.460 -0.120 0.000 1.343 28 Y HN 0.885 nan 8.280 nan 0.000 0.499 29 R N -2.303 118.268 120.500 0.118 0.000 3.525 29 R HA -0.231 4.106 4.340 -0.005 0.000 0.276 29 R C 0.928 177.260 176.300 0.053 0.000 1.116 29 R CA 1.403 57.547 56.100 0.074 0.000 0.745 29 R CB -2.496 27.848 30.300 0.073 0.000 1.185 29 R HN 1.681 nan 8.270 nan 0.000 0.454 30 G N -0.859 107.958 108.800 0.029 0.000 2.184 30 G HA2 -0.394 3.563 3.960 -0.005 0.000 0.264 30 G HA3 -0.394 3.563 3.960 -0.005 0.000 0.264 30 G C 0.895 175.805 174.900 0.018 0.000 0.975 30 G CA 0.633 45.739 45.100 0.010 0.000 0.642 30 G HN 0.368 nan 8.290 nan 0.000 0.536 31 K N 0.017 120.445 120.400 0.046 0.000 2.365 31 K HA 0.482 4.799 4.320 -0.005 0.000 0.197 31 K C 1.256 177.856 176.600 -0.001 0.000 1.042 31 K CA 1.112 57.446 56.287 0.079 0.000 0.987 31 K CB 0.361 32.968 32.500 0.179 0.000 0.779 31 K HN 0.877 nan 8.250 nan 0.000 0.484 32 A N 1.034 123.772 122.820 -0.137 0.000 2.430 32 A HA 0.577 4.894 4.320 -0.005 0.000 0.300 32 A C -0.942 176.523 177.584 -0.200 0.000 1.124 32 A CA -0.695 51.172 52.037 -0.283 0.000 0.766 32 A CB 1.268 19.915 19.000 -0.589 0.000 1.328 32 A HN -0.012 nan 8.150 nan 0.000 0.424 33 K N -0.118 120.186 120.400 -0.161 0.000 2.130 33 K HA 0.432 4.749 4.320 -0.005 0.000 0.268 33 K C -0.689 175.828 176.600 -0.140 0.000 0.983 33 K CA -0.310 55.909 56.287 -0.114 0.000 0.893 33 K CB 1.610 34.073 32.500 -0.062 0.000 1.066 33 K HN 0.598 nan 8.250 nan 0.000 0.450 34 c N 4.028 122.559 118.600 -0.115 0.000 2.281 34 c HA 0.362 4.929 4.570 -0.005 0.000 0.336 34 c C -0.163 173.889 174.090 -0.063 0.000 1.217 34 c CA -0.579 55.690 56.329 -0.101 0.000 1.730 34 c CB -1.444 41.011 42.510 -0.092 0.000 2.338 34 c HN 0.750 nan 8.230 nan 0.000 0.521 35 c N 7.004 125.573 118.600 -0.052 0.000 2.281 35 c HA 0.714 5.281 4.570 -0.005 0.000 0.325 35 c C 0.142 174.221 174.090 -0.018 0.000 1.282 35 c CA -0.457 55.855 56.329 -0.028 0.000 1.640 35 c CB -0.064 42.435 42.510 -0.018 0.000 2.288 35 c HN 0.985 nan 8.230 nan 0.000 0.507 36 K N 0.000 120.395 120.400 -0.009 0.000 2.780 36 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 36 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 36 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543