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 1hia_1_I DATA FIRST_RESID 5 DATA SEQUENCE TcGGETcSAA QVcLKGKcVc NEVHcRIRcK YGLKKDENGc EYPcScAK 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.695 174.700 -0.008 0.000 1.109 5 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 5 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 6 c N 3.521 122.115 118.600 -0.010 0.000 2.693 6 c HA 0.500 5.066 4.570 -0.008 0.000 0.393 6 c C 1.921 176.006 174.090 -0.009 0.000 1.348 6 c CA 1.125 57.447 56.329 -0.011 0.000 1.508 6 c CB -2.233 40.269 42.510 -0.014 0.000 2.295 6 c HN 1.758 nan 8.230 nan 0.000 0.605 7 G N 4.809 113.605 108.800 -0.008 0.000 2.395 7 G HA2 0.114 4.070 3.960 -0.008 0.000 0.300 7 G HA3 0.114 4.070 3.960 -0.008 0.000 0.300 7 G C 1.212 176.108 174.900 -0.005 0.000 0.998 7 G CA 1.028 46.124 45.100 -0.006 0.000 1.046 7 G HN 2.558 nan 8.290 nan 0.000 0.513 8 G N -1.267 107.530 108.800 -0.005 0.000 2.268 8 G HA2 -0.091 3.864 3.960 -0.008 0.000 0.240 8 G HA3 -0.091 3.864 3.960 -0.008 0.000 0.240 8 G C 0.275 175.173 174.900 -0.004 0.000 1.010 8 G CA 1.158 46.255 45.100 -0.004 0.000 0.618 8 G HN 2.000 nan 8.290 nan 0.000 0.516 9 E N -0.088 120.108 120.200 -0.006 0.000 2.320 9 E HA 0.723 5.068 4.350 -0.008 0.000 0.264 9 E C -0.897 175.699 176.600 -0.008 0.000 0.923 9 E CA -0.730 55.666 56.400 -0.006 0.000 0.796 9 E CB 1.509 31.206 29.700 -0.006 0.000 1.262 9 E HN 0.016 nan 8.360 nan 0.000 0.428 10 T N 1.278 115.828 114.554 -0.007 0.000 2.771 10 T HA 0.247 4.592 4.350 -0.008 0.000 0.291 10 T C -0.144 174.548 174.700 -0.013 0.000 0.954 10 T CA -0.597 61.497 62.100 -0.009 0.000 1.045 10 T CB 0.243 69.107 68.868 -0.007 0.000 0.917 10 T HN 0.501 nan 8.240 nan 0.000 0.484 11 c N 3.806 122.394 118.600 -0.019 0.000 2.652 11 c HA 0.401 4.966 4.570 -0.008 0.000 0.412 11 c C 1.636 175.707 174.090 -0.033 0.000 1.294 11 c CA -0.879 55.434 56.329 -0.027 0.000 2.127 11 c CB -0.415 42.075 42.510 -0.034 0.000 2.691 11 c HN 1.038 nan 8.230 nan 0.000 0.615 12 S N 2.204 117.881 115.700 -0.039 0.000 2.608 12 S HA 0.386 4.851 4.470 -0.008 0.000 0.261 12 S C 1.174 175.721 174.600 -0.089 0.000 1.314 12 S CA -0.042 58.131 58.200 -0.045 0.000 0.992 12 S CB 0.519 63.698 63.200 -0.034 0.000 0.935 12 S HN 1.036 nan 8.310 nan 0.000 0.564 13 A N 0.915 123.674 122.820 -0.102 0.000 1.958 13 A HA 0.080 4.395 4.320 -0.008 0.000 0.221 13 A C 1.815 179.146 177.584 -0.422 0.000 1.178 13 A CA 1.785 53.705 52.037 -0.194 0.000 0.642 13 A CB -1.330 17.614 19.000 -0.094 0.000 0.816 13 A HN 1.547 nan 8.150 nan 0.000 0.453 14 A N -1.081 121.454 122.820 -0.474 0.000 2.965 14 A HA 0.530 4.845 4.320 -0.008 0.000 0.304 14 A C 0.223 177.685 177.584 -0.203 0.000 1.214 14 A CA -0.377 51.384 52.037 -0.460 0.000 0.977 14 A CB 0.018 18.678 19.000 -0.568 0.000 1.127 14 A HN 0.565 nan 8.150 nan 0.000 0.572 15 Q N -0.565 119.144 119.800 -0.150 0.000 2.458 15 Q HA 0.659 4.995 4.340 -0.008 0.000 0.282 15 Q C -0.935 175.019 176.000 -0.076 0.000 1.106 15 Q CA -0.883 54.867 55.803 -0.089 0.000 0.814 15 Q CB 2.950 31.649 28.738 -0.064 0.000 1.425 15 Q HN 0.522 nan 8.270 nan 0.000 0.437 16 V N -2.388 117.491 119.914 -0.057 0.000 2.962 16 V HA 0.521 4.636 4.120 -0.008 0.000 0.313 16 V C -0.896 175.177 176.094 -0.035 0.000 1.099 16 V CA -1.000 61.271 62.300 -0.048 0.000 0.971 16 V CB 1.740 33.533 31.823 -0.051 0.000 1.028 16 V HN 0.995 nan 8.190 nan 0.000 0.430 17 c N 5.618 124.201 118.600 -0.030 0.000 2.210 17 c HA 0.597 5.162 4.570 -0.008 0.000 0.377 17 c C 0.154 174.232 174.090 -0.020 0.000 1.037 17 c CA -0.326 55.990 56.329 -0.022 0.000 1.405 17 c CB -1.984 40.514 42.510 -0.019 0.000 1.802 17 c HN 0.830 nan 8.230 nan 0.000 0.495 18 L N 6.041 127.253 121.223 -0.019 0.000 2.295 18 L HA 0.307 4.643 4.340 -0.008 0.000 0.288 18 L C 0.554 177.416 176.870 -0.013 0.000 1.079 18 L CA 0.615 55.445 54.840 -0.017 0.000 0.830 18 L CB -0.106 41.943 42.059 -0.017 0.000 1.200 18 L HN 0.686 nan 8.230 nan 0.000 0.438 19 K N 3.935 124.328 120.400 -0.012 0.000 4.361 19 K HA -0.189 4.126 4.320 -0.008 0.000 0.294 19 K C 0.897 177.492 176.600 -0.009 0.000 0.970 19 K CA 0.499 56.780 56.287 -0.009 0.000 0.913 19 K CB -1.893 30.602 32.500 -0.008 0.000 1.583 19 K HN 1.077 nan 8.250 nan 0.000 0.438 20 G N 0.350 109.144 108.800 -0.009 0.000 2.296 20 G HA2 -0.366 3.589 3.960 -0.008 0.000 0.282 20 G HA3 -0.366 3.589 3.960 -0.008 0.000 0.282 20 G C -0.113 174.782 174.900 -0.009 0.000 1.014 20 G CA 1.219 46.314 45.100 -0.009 0.000 0.812 20 G HN 0.442 nan 8.290 nan 0.000 0.508 21 K N -0.964 119.429 120.400 -0.010 0.000 2.525 21 K HA 0.555 4.870 4.320 -0.008 0.000 0.254 21 K C -0.068 176.523 176.600 -0.014 0.000 0.934 21 K CA -0.672 55.609 56.287 -0.010 0.000 0.802 21 K CB 0.973 33.467 32.500 -0.008 0.000 1.295 21 K HN 0.140 nan 8.250 nan 0.000 0.433 22 c N 3.764 122.355 118.600 -0.014 0.000 2.629 22 c HA 0.595 5.160 4.570 -0.008 0.000 0.410 22 c C 0.342 174.421 174.090 -0.018 0.000 1.339 22 c CA -0.712 55.606 56.329 -0.019 0.000 1.810 22 c CB -1.186 41.312 42.510 -0.020 0.000 2.549 22 c HN 0.489 nan 8.230 nan 0.000 0.589 23 V N 1.527 121.428 119.914 -0.022 0.000 3.102 23 V HA 0.661 4.776 4.120 -0.008 0.000 0.312 23 V C -0.003 176.077 176.094 -0.023 0.000 1.135 23 V CA -0.869 61.420 62.300 -0.017 0.000 1.022 23 V CB 0.818 32.632 31.823 -0.015 0.000 1.056 23 V HN 0.878 nan 8.190 nan 0.000 0.436 24 c N 2.386 120.978 118.600 -0.013 0.000 2.700 24 c HA 0.344 4.909 4.570 -0.008 0.000 0.397 24 c C 0.759 174.836 174.090 -0.021 0.000 1.301 24 c CA 0.394 56.716 56.329 -0.011 0.000 2.219 24 c CB -0.165 42.354 42.510 0.015 0.000 2.699 24 c HN 1.073 nan 8.230 nan 0.000 0.669 25 N N 0.664 119.345 118.700 -0.033 0.000 2.530 25 N HA 0.163 4.899 4.740 -0.008 0.000 0.277 25 N C 0.343 175.806 175.510 -0.079 0.000 1.168 25 N CA 0.206 53.207 53.050 -0.082 0.000 0.979 25 N CB 0.559 38.972 38.487 -0.123 0.000 1.141 25 N HN 0.695 nan 8.380 nan 0.000 0.459 26 E N 0.662 120.770 120.200 -0.154 0.000 2.541 26 E HA 0.160 4.506 4.350 -0.008 0.000 0.219 26 E C -0.519 175.889 176.600 -0.320 0.000 0.922 26 E CA -0.099 56.234 56.400 -0.112 0.000 1.095 26 E CB 0.931 30.620 29.700 -0.018 0.000 1.112 26 E HN 0.257 nan 8.360 nan 0.000 0.516 27 V N 2.926 122.577 119.914 -0.437 0.000 2.498 27 V HA 0.157 4.272 4.120 -0.008 0.000 0.279 27 V C -0.240 175.453 176.094 -0.668 0.000 1.048 27 V CA 0.029 62.111 62.300 -0.365 0.000 0.967 27 V CB 0.712 32.422 31.823 -0.188 0.000 0.988 27 V HN 0.223 nan 8.190 nan 0.000 0.473 28 H N 1.921 121.001 119.070 0.015 0.000 2.961 28 H HA 0.340 4.891 4.556 -0.008 0.000 0.371 28 H C -0.401 174.939 175.328 0.020 0.000 1.190 28 H CA -0.698 55.364 56.048 0.023 0.000 1.138 28 H CB 1.646 31.424 29.762 0.027 0.000 1.816 28 H HN 0.871 nan 8.280 nan 0.000 0.551 29 c N 1.094 119.784 118.600 0.150 0.000 2.601 29 c HA 0.377 4.942 4.570 -0.008 0.000 0.409 29 c C 1.340 175.479 174.090 0.082 0.000 1.293 29 c CA -0.986 55.394 56.329 0.086 0.000 2.101 29 c CB -0.306 42.245 42.510 0.068 0.000 2.639 29 c HN 0.686 nan 8.230 nan 0.000 0.592 30 R N 1.421 121.953 120.500 0.053 0.000 4.160 30 R HA 0.305 4.640 4.340 -0.008 0.000 0.216 30 R C 0.245 176.559 176.300 0.023 0.000 2.009 30 R CA -0.180 55.943 56.100 0.038 0.000 1.664 30 R CB -1.241 29.076 30.300 0.027 0.000 1.216 30 R HN 0.872 nan 8.270 nan 0.000 0.648 31 I N -0.286 120.299 120.570 0.025 0.000 2.612 31 I HA 0.183 4.348 4.170 -0.008 0.000 0.295 31 I C 0.158 176.273 176.117 -0.003 0.000 1.011 31 I CA -0.697 60.609 61.300 0.010 0.000 1.326 31 I CB 0.660 38.668 38.000 0.013 0.000 1.427 31 I HN 0.091 nan 8.210 nan 0.000 0.537 32 R N 6.568 127.059 120.500 -0.015 0.000 2.229 32 R HA 0.384 4.719 4.340 -0.008 0.000 0.332 32 R C -1.559 174.714 176.300 -0.044 0.000 0.989 32 R CA -0.452 55.632 56.100 -0.028 0.000 0.842 32 R CB 0.733 31.015 30.300 -0.029 0.000 1.119 32 R HN 0.669 nan 8.270 nan 0.000 0.456 33 c N 4.312 122.883 118.600 -0.048 0.000 2.350 33 c HA 0.296 4.861 4.570 -0.008 0.000 0.348 33 c C 1.833 175.856 174.090 -0.110 0.000 1.260 33 c CA -0.862 55.426 56.329 -0.069 0.000 1.966 33 c CB 1.539 44.027 42.510 -0.036 0.000 2.380 33 c HN 0.779 nan 8.230 nan 0.000 0.535 34 K N 1.205 121.475 120.400 -0.218 0.000 2.026 34 K HA -0.101 4.214 4.320 -0.008 0.000 0.208 34 K C 0.809 177.208 176.600 -0.336 0.000 1.048 34 K CA 2.091 58.155 56.287 -0.373 0.000 0.929 34 K CB -0.115 31.975 32.500 -0.683 0.000 0.713 34 K HN 0.830 nan 8.250 nan 0.000 0.439 35 Y N -0.527 119.762 120.300 -0.018 0.000 2.485 35 Y HA 0.302 4.852 4.550 -0.000 0.000 0.260 35 Y C 1.006 176.893 175.900 -0.021 0.000 1.173 35 Y CA 0.029 58.117 58.100 -0.018 0.000 1.252 35 Y CB 0.269 38.717 38.460 -0.020 0.000 1.123 35 Y HN 0.232 nan 8.280 nan 0.000 0.524 36 G N 0.089 108.932 108.800 0.071 0.000 2.710 36 G HA2 -0.159 3.796 3.960 -0.008 0.000 0.668 36 G HA3 -0.159 3.796 3.960 -0.008 0.000 0.668 36 G C -0.976 173.940 174.900 0.027 0.000 1.320 36 G CA -1.098 44.022 45.100 0.032 0.000 0.860 36 G HN -0.023 nan 8.290 nan 0.000 0.538 37 L N 0.318 121.538 121.223 -0.004 0.000 2.464 37 L HA 0.361 4.696 4.340 -0.008 0.000 0.264 37 L C 1.272 178.167 176.870 0.041 0.000 1.199 37 L CA -0.036 54.809 54.840 0.009 0.000 0.818 37 L CB 1.158 43.197 42.059 -0.033 0.000 1.102 37 L HN 0.863 nan 8.230 nan 0.000 0.473 38 K N 2.462 122.884 120.400 0.036 0.000 2.368 38 K HA 0.142 4.457 4.320 -0.008 0.000 0.282 38 K C -0.465 176.255 176.600 0.201 0.000 1.035 38 K CA -0.239 56.048 56.287 -0.000 0.000 0.973 38 K CB 0.630 32.970 32.500 -0.268 0.000 0.957 38 K HN 0.456 nan 8.250 nan 0.000 0.474 39 K N 3.113 123.618 120.400 0.174 0.000 2.123 39 K HA 0.123 4.439 4.320 -0.008 0.000 0.259 39 K C -0.468 176.308 176.600 0.293 0.000 0.960 39 K CA -0.963 55.462 56.287 0.231 0.000 0.872 39 K CB 1.109 33.677 32.500 0.114 0.000 1.079 39 K HN 0.764 nan 8.250 nan 0.000 0.440 40 D N 0.143 120.702 120.400 0.266 0.000 2.506 40 D HA -0.042 4.593 4.640 -0.008 0.000 0.272 40 D C 0.902 177.265 176.300 0.106 0.000 1.214 40 D CA -0.438 53.696 54.000 0.222 0.000 1.067 40 D CB 0.336 41.178 40.800 0.071 0.000 1.117 40 D HN 0.656 nan 8.370 nan 0.000 0.578 41 E N 0.116 120.363 120.200 0.077 0.000 2.114 41 E HA -0.343 4.002 4.350 -0.008 0.000 0.199 41 E C 0.981 177.600 176.600 0.032 0.000 1.008 41 E CA 1.653 58.081 56.400 0.046 0.000 0.810 41 E CB -0.769 28.951 29.700 0.034 0.000 0.739 41 E HN 0.543 nan 8.360 nan 0.000 0.456 42 N N 0.207 118.921 118.700 0.024 0.000 2.521 42 N HA 0.074 4.809 4.740 -0.008 0.000 0.188 42 N C 0.717 176.239 175.510 0.021 0.000 1.146 42 N CA 0.228 53.287 53.050 0.014 0.000 0.893 42 N CB 0.465 38.953 38.487 0.001 0.000 0.975 42 N HN 0.447 nan 8.380 nan 0.000 0.451 43 G N 0.360 109.181 108.800 0.035 0.000 2.143 43 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.249 43 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.249 43 G C -0.007 174.920 174.900 0.045 0.000 0.981 43 G CA -0.314 44.810 45.100 0.040 0.000 0.665 43 G HN 0.363 nan 8.290 nan 0.000 0.528 44 c N 1.627 120.250 118.600 0.038 0.000 2.435 44 c HA 0.501 5.066 4.570 -0.008 0.000 0.375 44 c C 0.887 175.023 174.090 0.077 0.000 1.281 44 c CA -0.780 55.571 56.329 0.037 0.000 1.963 44 c CB 0.318 42.821 42.510 -0.013 0.000 2.490 44 c HN 0.526 nan 8.230 nan 0.000 0.557 45 E N 1.775 122.048 120.200 0.122 0.000 2.344 45 E HA 0.120 4.466 4.350 -0.008 0.000 0.270 45 E C -0.736 176.032 176.600 0.280 0.000 1.021 45 E CA -0.039 56.470 56.400 0.183 0.000 0.887 45 E CB 0.525 30.253 29.700 0.048 0.000 0.997 45 E HN 0.549 nan 8.360 nan 0.000 0.429 46 Y N 3.758 124.131 120.300 0.121 0.000 2.652 46 Y HA -0.072 4.473 4.550 -0.007 0.000 0.344 46 Y C -0.963 175.073 175.900 0.226 0.000 1.254 46 Y CA -1.310 56.865 58.100 0.124 0.000 1.480 46 Y CB 0.086 38.591 38.460 0.075 0.000 1.345 46 Y HN 0.528 nan 8.280 nan 0.000 0.617 47 P HA -0.123 nan 4.420 nan 0.000 0.217 47 P C 0.395 177.854 177.300 0.264 0.000 1.150 47 P CA 1.551 64.779 63.100 0.212 0.000 0.832 47 P CB 0.401 32.127 31.700 0.044 0.000 0.787 48 c N 0.304 119.037 118.600 0.222 0.000 3.235 48 c HA 0.469 5.034 4.570 -0.008 0.000 0.198 48 c C -0.636 173.518 174.090 0.106 0.000 1.527 48 c CA -0.102 56.316 56.329 0.148 0.000 1.167 48 c CB -1.404 41.166 42.510 0.101 0.000 1.938 48 c HN 0.052 nan 8.230 nan 0.000 0.593 49 S N 0.830 116.589 115.700 0.099 0.000 2.619 49 S HA 0.525 4.990 4.470 -0.008 0.000 0.280 49 S C -0.403 174.185 174.600 -0.020 0.000 1.150 49 S CA -0.370 57.828 58.200 -0.004 0.000 0.978 49 S CB 1.091 64.211 63.200 -0.134 0.000 1.041 49 S HN 0.594 nan 8.310 nan 0.000 0.485 50 c N 2.518 121.104 118.600 -0.024 0.000 2.459 50 c HA 0.781 5.346 4.570 -0.008 0.000 0.374 50 c C 1.286 175.379 174.090 0.004 0.000 1.241 50 c CA -0.688 55.637 56.329 -0.007 0.000 2.352 50 c CB 0.034 42.537 42.510 -0.011 0.000 2.490 50 c HN 0.971 nan 8.230 nan 0.000 0.583 51 A N 3.003 125.858 122.820 0.058 0.000 2.454 51 A HA 0.419 4.735 4.320 -0.008 0.000 0.260 51 A C 0.332 178.053 177.584 0.228 0.000 1.106 51 A CA -0.004 52.093 52.037 0.099 0.000 0.780 51 A CB 0.035 19.114 19.000 0.132 0.000 1.044 51 A HN 0.926 nan 8.150 nan 0.000 0.498 52 K N 0.000 120.473 120.400 0.122 0.000 2.780 52 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 52 K CA 0.000 56.378 56.287 0.151 0.000 0.838 52 K CB 0.000 32.534 32.500 0.056 0.000 1.064 52 K HN 0.000 nan 8.250 nan 0.000 0.543