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_C 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 0.000 176.317 176.300 0.028 0.000 2.045 1 D CA 0.000 54.014 54.000 0.023 0.000 0.868 1 D CB 0.000 40.841 40.800 0.068 0.000 0.688 2 H N -0.491 118.556 119.070 -0.038 0.000 2.352 2 H HA -0.197 4.351 4.556 -0.014 0.000 0.299 2 H C 1.167 176.510 175.328 0.025 0.000 1.097 2 H CA 1.994 58.012 56.048 -0.051 0.000 1.311 2 H CB -0.016 29.789 29.762 0.071 0.000 1.377 2 H HN 0.498 nan 8.280 nan 0.000 0.504 3 Y N 1.567 121.820 120.300 -0.078 0.000 2.097 3 Y HA -0.285 4.259 4.550 -0.009 0.000 0.282 3 Y C 2.839 178.655 175.900 -0.139 0.000 1.152 3 Y CA 2.185 60.207 58.100 -0.129 0.000 1.136 3 Y CB -0.483 37.970 38.460 -0.012 0.000 0.975 3 Y HN 0.272 nan 8.280 nan 0.000 0.498 4 N N -0.197 118.587 118.700 0.140 0.000 2.104 4 N HA -0.243 4.487 4.740 -0.018 0.000 0.190 4 N C 2.123 177.591 175.510 -0.069 0.000 1.024 4 N CA 1.665 54.748 53.050 0.054 0.000 0.853 4 N CB -1.026 37.493 38.487 0.053 0.000 1.008 4 N HN 0.544 nan 8.380 nan 0.000 0.424 5 c N -0.713 117.821 118.600 -0.111 0.000 2.413 5 c HA -0.039 4.521 4.570 -0.018 0.000 0.277 5 c C 2.686 176.669 174.090 -0.179 0.000 1.228 5 c CA 1.137 57.383 56.329 -0.139 0.000 1.731 5 c CB -1.179 41.236 42.510 -0.159 0.000 2.042 5 c HN 0.346 nan 8.230 nan 0.000 0.468 6 V N 0.849 120.590 119.914 -0.290 0.000 2.343 6 V HA -0.178 3.931 4.120 -0.018 0.000 0.247 6 V C 2.654 178.600 176.094 -0.247 0.000 1.051 6 V CA 2.422 64.548 62.300 -0.290 0.000 1.036 6 V CB -1.008 30.560 31.823 -0.424 0.000 0.654 6 V HN 0.632 nan 8.190 nan 0.000 0.451 7 S N 0.334 115.860 115.700 -0.290 0.000 2.365 7 S HA -0.216 4.244 4.470 -0.018 0.000 0.225 7 S C 1.996 176.526 174.600 -0.116 0.000 1.039 7 S CA 1.997 60.068 58.200 -0.216 0.000 1.033 7 S CB -0.321 62.785 63.200 -0.156 0.000 0.887 7 S HN 0.620 nan 8.310 nan 0.000 0.447 8 S N -0.299 115.343 115.700 -0.096 0.000 2.603 8 S HA 0.339 4.798 4.470 -0.018 0.000 0.220 8 S C 1.361 175.925 174.600 -0.060 0.000 0.967 8 S CA 0.511 58.674 58.200 -0.061 0.000 0.920 8 S CB 0.248 63.420 63.200 -0.048 0.000 0.773 8 S HN 0.774 nan 8.310 nan 0.000 0.529 9 G N 1.105 109.860 108.800 -0.075 0.000 2.136 9 G HA2 -0.160 3.789 3.960 -0.018 0.000 0.242 9 G HA3 -0.160 3.789 3.960 -0.018 0.000 0.242 9 G C 0.258 175.126 174.900 -0.054 0.000 0.989 9 G CA -0.175 44.889 45.100 -0.060 0.000 0.682 9 G HN 0.790 nan 8.290 nan 0.000 0.522 10 G N -1.334 107.425 108.800 -0.069 0.000 2.531 10 G HA2 0.669 4.618 3.960 -0.018 0.000 0.313 10 G HA3 0.669 4.618 3.960 -0.018 0.000 0.313 10 G C -0.367 174.494 174.900 -0.066 0.000 1.238 10 G CA 0.161 45.224 45.100 -0.061 0.000 0.994 10 G HN 0.664 nan 8.290 nan 0.000 0.493 11 Q N -1.406 118.363 119.800 -0.053 0.000 2.356 11 Q HA 0.450 4.779 4.340 -0.018 0.000 0.270 11 Q C -1.267 174.695 176.000 -0.064 0.000 1.058 11 Q CA -0.711 55.069 55.803 -0.038 0.000 0.802 11 Q CB 1.842 30.576 28.738 -0.007 0.000 1.303 11 Q HN 0.525 nan 8.270 nan 0.000 0.444 12 c N 4.686 123.245 118.600 -0.069 0.000 2.394 12 c HA 0.588 5.147 4.570 -0.018 0.000 0.362 12 c C -0.356 173.676 174.090 -0.097 0.000 1.268 12 c CA -0.423 55.795 56.329 -0.185 0.000 1.828 12 c CB -1.114 41.153 42.510 -0.406 0.000 2.442 12 c HN 0.665 nan 8.230 nan 0.000 0.549 13 L N 2.710 123.852 121.223 -0.134 0.000 2.445 13 L HA 0.337 4.667 4.340 -0.018 0.000 0.262 13 L C -0.283 176.538 176.870 -0.082 0.000 0.974 13 L CA -0.567 54.252 54.840 -0.033 0.000 0.822 13 L CB 1.674 43.743 42.059 0.016 0.000 1.339 13 L HN 0.635 nan 8.230 nan 0.000 0.409 14 Y N -0.210 120.138 120.300 0.079 0.000 2.420 14 Y HA -0.044 4.497 4.550 -0.016 0.000 0.292 14 Y C 1.878 177.800 175.900 0.037 0.000 1.119 14 Y CA 0.345 58.485 58.100 0.066 0.000 1.229 14 Y CB 0.265 38.772 38.460 0.077 0.000 1.026 14 Y HN 0.658 nan 8.280 nan 0.000 0.554 15 S N 0.680 116.489 115.700 0.183 0.000 2.640 15 S HA 0.534 4.994 4.470 -0.018 0.000 0.262 15 S C 0.473 175.107 174.600 0.058 0.000 1.232 15 S CA -0.706 57.555 58.200 0.102 0.000 0.988 15 S CB 0.492 63.739 63.200 0.080 0.000 1.034 15 S HN 0.253 nan 8.310 nan 0.000 0.569 16 A N -0.420 122.420 122.820 0.034 0.000 2.483 16 A HA 0.345 4.654 4.320 -0.018 0.000 0.238 16 A C 0.562 178.148 177.584 0.004 0.000 1.070 16 A CA -0.572 51.473 52.037 0.013 0.000 0.770 16 A CB -0.846 18.155 19.000 0.002 0.000 1.008 16 A HN 0.892 nan 8.150 nan 0.000 0.497 17 c N 4.214 122.809 118.600 -0.007 0.000 2.642 17 c HA 0.336 4.895 4.570 -0.018 0.000 0.420 17 c C -1.171 172.907 174.090 -0.020 0.000 1.349 17 c CA -0.424 55.897 56.329 -0.012 0.000 1.821 17 c CB -0.622 41.877 42.510 -0.017 0.000 2.637 17 c HN 0.752 nan 8.230 nan 0.000 0.605 18 P HA 0.192 nan 4.420 nan 0.000 0.274 18 P C -0.067 177.194 177.300 -0.064 0.000 1.256 18 P CA -0.446 62.638 63.100 -0.026 0.000 0.795 18 P CB 0.544 32.248 31.700 0.006 0.000 1.038 19 I N 1.201 121.687 120.570 -0.141 0.000 2.906 19 I HA -0.167 3.992 4.170 -0.018 0.000 0.302 19 I C 0.168 176.100 176.117 -0.309 0.000 1.220 19 I CA 0.524 61.598 61.300 -0.376 0.000 1.441 19 I CB -0.840 36.840 38.000 -0.532 0.000 1.336 19 I HN 0.449 nan 8.210 nan 0.000 0.565 20 F N 2.343 122.292 119.950 -0.002 0.000 2.884 20 F HA -0.255 4.263 4.527 -0.015 0.000 0.294 20 F C 0.598 176.394 175.800 -0.007 0.000 0.723 20 F CA 0.630 58.628 58.000 -0.004 0.000 1.294 20 F CB -2.335 36.663 39.000 -0.004 0.000 1.551 20 F HN 0.727 nan 8.300 nan 0.000 0.363 21 T N -1.917 112.682 114.554 0.074 0.000 2.887 21 T HA 0.783 5.122 4.350 -0.018 0.000 0.292 21 T C -0.801 173.905 174.700 0.011 0.000 1.087 21 T CA -0.604 61.524 62.100 0.046 0.000 1.009 21 T CB 3.542 72.429 68.868 0.031 0.000 1.203 21 T HN 0.382 nan 8.240 nan 0.000 0.518 22 K N 0.863 121.266 120.400 0.006 0.000 2.533 22 K HA 0.532 4.842 4.320 -0.018 0.000 0.272 22 K C -1.335 175.257 176.600 -0.013 0.000 0.985 22 K CA -1.041 55.242 56.287 -0.007 0.000 0.876 22 K CB 2.367 34.866 32.500 -0.003 0.000 1.452 22 K HN 0.791 nan 8.250 nan 0.000 0.439 23 I N 0.951 121.511 120.570 -0.017 0.000 2.588 23 I HA 0.035 4.194 4.170 -0.018 0.000 0.283 23 I C -0.345 175.758 176.117 -0.023 0.000 1.119 23 I CA 0.304 61.589 61.300 -0.024 0.000 1.419 23 I CB 0.429 38.414 38.000 -0.024 0.000 1.394 23 I HN 0.718 nan 8.210 nan 0.000 0.562 24 Q N 6.804 126.585 119.800 -0.031 0.000 3.662 24 Q HA 0.445 4.774 4.340 -0.018 0.000 0.237 24 Q C -0.508 175.470 176.000 -0.037 0.000 0.895 24 Q CA 0.115 55.901 55.803 -0.028 0.000 0.767 24 Q CB 0.523 29.246 28.738 -0.025 0.000 1.469 24 Q HN 1.116 nan 8.270 nan 0.000 0.424 25 G N 0.889 109.667 108.800 -0.036 0.000 2.627 25 G HA2 -0.187 3.763 3.960 -0.018 0.000 0.214 25 G HA3 -0.187 3.763 3.960 -0.018 0.000 0.214 25 G C -0.429 174.434 174.900 -0.061 0.000 1.331 25 G CA -0.340 44.736 45.100 -0.041 0.000 0.891 25 G HN 0.881 nan 8.290 nan 0.000 0.539 26 T N -3.093 111.418 114.554 -0.071 0.000 2.887 26 T HA 0.784 5.124 4.350 -0.018 0.000 0.292 26 T C -0.126 174.486 174.700 -0.147 0.000 1.087 26 T CA 0.074 62.113 62.100 -0.102 0.000 1.009 26 T CB 1.916 70.744 68.868 -0.066 0.000 1.203 26 T HN 1.776 nan 8.240 nan 0.000 0.518 27 c N 0.042 118.495 118.600 -0.245 0.000 3.080 27 c HA 0.702 5.262 4.570 -0.018 0.000 0.307 27 c C -1.052 172.873 174.090 -0.274 0.000 1.311 27 c CA -0.898 55.204 56.329 -0.378 0.000 1.533 27 c CB -0.145 41.844 42.510 -0.868 0.000 1.970 27 c HN 1.116 nan 8.230 nan 0.000 0.467 28 Y N 0.883 121.171 120.300 -0.021 0.000 3.038 28 Y HA -0.210 4.330 4.550 -0.016 0.000 0.176 28 Y C 0.953 176.860 175.900 0.012 0.000 1.628 28 Y CA -0.000 58.089 58.100 -0.018 0.000 1.020 28 Y CB -1.045 37.379 38.460 -0.061 0.000 1.423 28 Y HN 0.889 nan 8.280 nan 0.000 0.418 29 R N -1.234 119.355 120.500 0.148 0.000 3.525 29 R HA -0.238 4.091 4.340 -0.018 0.000 0.276 29 R C 1.133 177.477 176.300 0.073 0.000 1.116 29 R CA 1.588 57.746 56.100 0.096 0.000 0.745 29 R CB -2.102 28.256 30.300 0.097 0.000 1.185 29 R HN 1.681 nan 8.270 nan 0.000 0.454 30 G N -0.911 107.915 108.800 0.044 0.000 2.179 30 G HA2 -0.370 3.579 3.960 -0.018 0.000 0.260 30 G HA3 -0.370 3.579 3.960 -0.018 0.000 0.260 30 G C 0.882 175.800 174.900 0.030 0.000 0.977 30 G CA 0.638 45.750 45.100 0.021 0.000 0.641 30 G HN 0.367 nan 8.290 nan 0.000 0.533 31 K N -0.019 120.421 120.400 0.068 0.000 2.356 31 K HA 0.523 4.833 4.320 -0.018 0.000 0.195 31 K C 1.209 177.844 176.600 0.057 0.000 1.037 31 K CA 0.988 57.352 56.287 0.128 0.000 1.014 31 K CB 0.664 33.321 32.500 0.261 0.000 0.815 31 K HN 0.778 nan 8.250 nan 0.000 0.507 32 A N 1.328 124.055 122.820 -0.155 0.000 2.386 32 A HA 0.552 4.862 4.320 -0.018 0.000 0.308 32 A C -0.805 176.637 177.584 -0.238 0.000 1.128 32 A CA -0.678 51.139 52.037 -0.366 0.000 0.789 32 A CB 1.225 19.722 19.000 -0.838 0.000 1.325 32 A HN -0.016 nan 8.150 nan 0.000 0.437 33 K N -0.251 120.032 120.400 -0.195 0.000 2.118 33 K HA 0.439 4.749 4.320 -0.018 0.000 0.267 33 K C -0.762 175.738 176.600 -0.165 0.000 0.991 33 K CA -0.361 55.845 56.287 -0.135 0.000 0.916 33 K CB 1.609 34.064 32.500 -0.075 0.000 1.041 33 K HN 0.589 nan 8.250 nan 0.000 0.455 34 c N 3.395 121.916 118.600 -0.131 0.000 2.303 34 c HA 0.392 4.951 4.570 -0.018 0.000 0.341 34 c C -0.129 173.917 174.090 -0.075 0.000 1.244 34 c CA -0.547 55.712 56.329 -0.117 0.000 1.765 34 c CB -1.318 41.127 42.510 -0.107 0.000 2.379 34 c HN 0.753 nan 8.230 nan 0.000 0.530 35 c N 6.834 125.396 118.600 -0.063 0.000 2.303 35 c HA 0.683 5.242 4.570 -0.018 0.000 0.326 35 c C 0.214 174.289 174.090 -0.026 0.000 1.285 35 c CA -0.521 55.786 56.329 -0.036 0.000 1.675 35 c CB 0.200 42.695 42.510 -0.024 0.000 2.289 35 c HN 0.966 nan 8.230 nan 0.000 0.512 36 K N 0.000 120.391 120.400 -0.015 0.000 2.780 36 K HA 0.000 4.309 4.320 -0.018 0.000 0.191 36 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 36 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543