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 1v54_1_K DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.580 177.584 -0.007 0.000 1.274 6 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 6 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 7 P HA 0.367 nan 4.420 nan 0.000 0.267 7 P C -0.766 176.511 177.300 -0.039 0.000 1.209 7 P CA 0.339 63.417 63.100 -0.036 0.000 0.763 7 P CB 0.676 32.334 31.700 -0.069 0.000 0.816 8 D N 1.586 121.974 120.400 -0.020 0.000 2.511 8 D HA 0.010 4.650 4.640 -0.000 0.000 0.276 8 D C 1.034 177.295 176.300 -0.065 0.000 1.220 8 D CA -0.770 53.221 54.000 -0.014 0.000 1.077 8 D CB -0.085 40.729 40.800 0.024 0.000 1.126 8 D HN 0.256 nan 8.370 nan 0.000 0.583 9 F N 0.175 119.987 119.950 -0.230 0.000 2.091 9 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 9 F C 2.278 177.962 175.800 -0.194 0.000 1.103 9 F CA 1.880 59.769 58.000 -0.185 0.000 1.228 9 F CB -0.113 38.725 39.000 -0.270 0.000 0.984 9 F HN 0.288 nan 8.300 nan 0.000 0.477 10 H N -0.415 118.805 119.070 0.250 0.000 2.389 10 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 10 H C 1.803 177.125 175.328 -0.010 0.000 1.081 10 H CA 1.471 57.604 56.048 0.141 0.000 1.345 10 H CB -0.752 29.103 29.762 0.155 0.000 1.393 10 H HN 0.347 nan 8.280 nan 0.000 0.520 11 D N 1.153 121.561 120.400 0.015 0.000 2.117 11 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 11 D C 2.089 178.283 176.300 -0.176 0.000 0.982 11 D CA 0.853 54.822 54.000 -0.051 0.000 0.828 11 D CB 0.071 40.842 40.800 -0.049 0.000 0.967 11 D HN 0.370 nan 8.370 nan 0.000 0.464 12 K N -0.333 119.857 120.400 -0.350 0.000 2.007 12 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 12 K C 1.600 177.755 176.600 -0.741 0.000 1.047 12 K CA 0.994 56.892 56.287 -0.649 0.000 0.937 12 K CB -0.050 31.800 32.500 -1.082 0.000 0.718 12 K HN 0.210 nan 8.250 nan 0.000 0.438 13 Y N -0.444 119.631 120.300 -0.374 0.000 2.444 13 Y HA 0.242 4.792 4.550 -0.000 0.000 0.249 13 Y C 2.033 177.824 175.900 -0.182 0.000 1.134 13 Y CA -0.234 57.644 58.100 -0.370 0.000 1.261 13 Y CB -0.299 37.717 38.460 -0.740 0.000 1.143 13 Y HN 0.078 nan 8.280 nan 0.000 0.523 14 G N 1.369 110.184 108.800 0.027 0.000 2.553 14 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 14 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 14 G C 1.645 176.594 174.900 0.082 0.000 1.195 14 G CA 1.505 46.674 45.100 0.116 0.000 0.779 14 G HN 0.331 nan 8.290 nan 0.000 0.577 15 N N 1.371 120.096 118.700 0.042 0.000 2.149 15 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 15 N C 2.500 178.036 175.510 0.045 0.000 1.019 15 N CA 1.383 54.454 53.050 0.035 0.000 0.857 15 N CB -0.390 38.105 38.487 0.014 0.000 0.997 15 N HN 0.374 nan 8.380 nan 0.000 0.426 16 A N 1.106 123.956 122.820 0.050 0.000 1.873 16 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 16 A C 2.599 180.221 177.584 0.064 0.000 1.186 16 A CA 1.046 53.116 52.037 0.055 0.000 0.616 16 A CB -0.762 18.280 19.000 0.069 0.000 0.823 16 A HN 0.089 nan 8.150 nan 0.000 0.442 17 V N -0.223 119.742 119.914 0.085 0.000 2.343 17 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 17 V C 2.514 178.664 176.094 0.093 0.000 1.051 17 V CA 2.018 64.378 62.300 0.100 0.000 1.036 17 V CB -0.721 31.198 31.823 0.161 0.000 0.654 17 V HN 0.592 nan 8.190 nan 0.000 0.451 18 L N 0.592 121.867 121.223 0.088 0.000 2.027 18 L HA -0.050 4.290 4.340 -0.000 0.000 0.206 18 L C 2.428 179.339 176.870 0.069 0.000 1.074 18 L CA 2.386 57.270 54.840 0.075 0.000 0.745 18 L CB -0.959 41.138 42.059 0.062 0.000 0.898 18 L HN 0.216 nan 8.230 nan 0.000 0.433 19 A N -0.761 122.096 122.820 0.061 0.000 1.845 19 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 19 A C 2.411 180.038 177.584 0.072 0.000 1.195 19 A CA 2.267 54.338 52.037 0.057 0.000 0.616 19 A CB -1.242 17.785 19.000 0.046 0.000 0.832 19 A HN 0.635 nan 8.150 nan 0.000 0.443 20 S N -0.717 115.026 115.700 0.071 0.000 2.481 20 S HA 0.129 4.599 4.470 -0.000 0.000 0.231 20 S C 1.842 176.519 174.600 0.127 0.000 0.996 20 S CA 1.005 59.255 58.200 0.084 0.000 0.942 20 S CB -0.590 62.640 63.200 0.049 0.000 0.768 20 S HN 0.658 nan 8.310 nan 0.000 0.520 21 G N 1.586 110.458 108.800 0.122 0.000 2.395 21 G HA2 0.188 4.148 3.960 -0.000 0.000 0.214 21 G HA3 0.188 4.148 3.960 -0.000 0.000 0.214 21 G C 1.651 176.668 174.900 0.196 0.000 1.177 21 G CA 0.500 45.700 45.100 0.167 0.000 0.794 21 G HN 0.691 nan 8.290 nan 0.000 0.532 22 A N 0.377 123.275 122.820 0.130 0.000 1.902 22 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 22 A C 2.511 180.164 177.584 0.114 0.000 1.181 22 A CA 2.486 54.584 52.037 0.102 0.000 0.623 22 A CB -1.023 18.016 19.000 0.066 0.000 0.818 22 A HN 0.286 nan 8.150 nan 0.000 0.443 23 T N -0.759 113.871 114.554 0.127 0.000 2.674 23 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 23 T C 1.625 176.427 174.700 0.170 0.000 1.039 23 T CA 1.691 63.867 62.100 0.126 0.000 1.150 23 T CB -0.418 68.520 68.868 0.116 0.000 0.864 23 T HN 0.499 nan 8.240 nan 0.000 0.427 24 F N 1.128 121.117 119.950 0.065 0.000 2.095 24 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 24 F C 2.656 178.531 175.800 0.124 0.000 1.104 24 F CA 0.849 58.894 58.000 0.075 0.000 1.232 24 F CB -1.039 37.999 39.000 0.064 0.000 0.987 24 F HN 0.238 nan 8.300 nan 0.000 0.475 25 C N -0.148 119.188 119.300 0.061 0.000 2.413 25 C HA -0.160 4.300 4.460 -0.000 0.000 0.277 25 C C 2.813 177.866 174.990 0.105 0.000 1.228 25 C CA 1.625 60.674 59.018 0.052 0.000 1.731 25 C CB -1.327 26.492 27.740 0.132 0.000 2.042 25 C HN 0.414 nan 8.230 nan 0.000 0.468 26 V N 1.457 121.414 119.914 0.071 0.000 2.287 26 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 26 V C 2.842 178.987 176.094 0.084 0.000 1.053 26 V CA 2.329 64.675 62.300 0.077 0.000 1.027 26 V CB -1.323 30.530 31.823 0.049 0.000 0.646 26 V HN 0.716 nan 8.190 nan 0.000 0.447 27 A N -0.575 122.266 122.820 0.035 0.000 1.858 27 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 27 A C 2.464 180.052 177.584 0.006 0.000 1.190 27 A CA 2.202 54.255 52.037 0.026 0.000 0.617 27 A CB -0.905 18.107 19.000 0.018 0.000 0.827 27 A HN 0.351 nan 8.150 nan 0.000 0.443 28 V N -1.765 118.061 119.914 -0.147 0.000 2.515 28 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 28 V C 2.094 178.139 176.094 -0.081 0.000 1.058 28 V CA 1.966 64.149 62.300 -0.194 0.000 1.064 28 V CB -0.596 30.903 31.823 -0.540 0.000 0.675 28 V HN 0.740 nan 8.190 nan 0.000 0.461 29 W N -0.584 120.675 121.300 -0.068 0.000 2.409 29 W HA -0.027 4.633 4.660 -0.000 0.000 0.299 29 W C 2.461 179.004 176.519 0.041 0.000 1.203 29 W CA 1.736 59.081 57.345 -0.000 0.000 1.298 29 W CB -0.613 28.837 29.460 -0.018 0.000 1.127 29 W HN 0.025 nan 8.180 nan 0.000 0.528 30 V N -0.354 119.700 119.914 0.233 0.000 2.407 30 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 30 V C 1.823 178.000 176.094 0.138 0.000 1.055 30 V CA 2.033 64.426 62.300 0.156 0.000 1.049 30 V CB -1.105 30.786 31.823 0.114 0.000 0.662 30 V HN 0.272 nan 8.190 nan 0.000 0.455 31 Y N -0.040 120.273 120.300 0.023 0.000 2.145 31 Y HA -0.267 4.283 4.550 -0.000 0.000 0.286 31 Y C 2.579 178.480 175.900 0.001 0.000 1.145 31 Y CA 2.350 60.451 58.100 0.002 0.000 1.148 31 Y CB -0.140 38.302 38.460 -0.031 0.000 0.981 31 Y HN 0.166 nan 8.280 nan 0.000 0.507 32 M N 0.003 119.611 119.600 0.013 0.000 2.159 32 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 32 M C 2.086 178.375 176.300 -0.018 0.000 1.063 32 M CA 2.153 57.397 55.300 -0.092 0.000 1.110 32 M CB -0.437 32.066 32.600 -0.162 0.000 1.374 32 M HN 0.438 nan 8.290 nan 0.000 0.411 33 A N -0.443 122.459 122.820 0.137 0.000 2.014 33 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 33 A C 1.916 179.674 177.584 0.290 0.000 1.163 33 A CA 1.903 54.160 52.037 0.367 0.000 0.652 33 A CB -0.707 18.487 19.000 0.322 0.000 0.808 33 A HN 0.716 nan 8.150 nan 0.000 0.449 34 T N -5.586 109.008 114.554 0.067 0.000 2.975 34 T HA 0.155 4.505 4.350 -0.000 0.000 0.261 34 T C 1.119 175.765 174.700 -0.091 0.000 0.984 34 T CA 0.091 62.206 62.100 0.026 0.000 0.911 34 T CB 0.232 69.111 68.868 0.018 0.000 1.127 34 T HN 0.250 nan 8.240 nan 0.000 0.514 35 Q N 0.991 120.621 119.800 -0.283 0.000 2.217 35 Q HA 0.415 4.755 4.340 -0.000 0.000 0.217 35 Q C 1.426 177.203 176.000 -0.372 0.000 0.844 35 Q CA 0.159 55.733 55.803 -0.381 0.000 0.957 35 Q CB 0.897 29.243 28.738 -0.652 0.000 1.127 35 Q HN 0.841 nan 8.270 nan 0.000 0.503 36 I N -4.713 115.678 120.570 -0.299 0.000 4.009 36 I HA 0.513 4.683 4.170 -0.000 0.000 0.331 36 I C 0.755 176.794 176.117 -0.129 0.000 1.462 36 I CA 0.120 61.298 61.300 -0.204 0.000 1.117 36 I CB 0.578 38.458 38.000 -0.200 0.000 1.091 36 I HN 0.049 nan 8.210 nan 0.000 0.410 37 G N 2.355 111.090 108.800 -0.108 0.000 2.132 37 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.234 37 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.234 37 G C 0.037 174.861 174.900 -0.126 0.000 0.989 37 G CA -0.057 44.990 45.100 -0.090 0.000 0.676 37 G HN 0.467 nan 8.290 nan 0.000 0.522 38 I N 0.729 121.193 120.570 -0.176 0.000 2.556 38 I HA 0.248 4.418 4.170 -0.000 0.000 0.284 38 I C 0.681 176.578 176.117 -0.365 0.000 1.114 38 I CA -0.219 60.879 61.300 -0.337 0.000 1.418 38 I CB 1.058 38.741 38.000 -0.529 0.000 1.394 38 I HN 0.162 nan 8.210 nan 0.000 0.552 39 E N 5.914 125.909 120.200 -0.343 0.000 2.044 39 E HA 0.101 4.451 4.350 -0.000 0.000 0.282 39 E C -0.220 176.215 176.600 -0.274 0.000 1.031 39 E CA -0.106 56.168 56.400 -0.209 0.000 0.824 39 E CB 0.419 30.048 29.700 -0.118 0.000 1.076 39 E HN 0.384 nan 8.360 nan 0.000 0.395 40 W N 3.278 124.572 121.300 -0.010 0.000 2.658 40 W HA 0.099 4.759 4.660 -0.000 0.000 0.263 40 W C 0.508 177.025 176.519 -0.004 0.000 1.274 40 W CA 0.166 57.509 57.345 -0.003 0.000 1.343 40 W CB 0.034 29.494 29.460 0.000 0.000 1.106 40 W HN 0.640 nan 8.180 nan 0.000 0.615 41 N N 0.478 119.287 118.700 0.180 0.000 2.671 41 N HA -0.142 4.598 4.740 -0.000 0.000 0.261 41 N C -2.158 173.420 175.510 0.113 0.000 1.053 41 N CA 0.491 53.605 53.050 0.106 0.000 0.732 41 N CB -0.710 37.812 38.487 0.058 0.000 0.887 41 N HN 0.019 nan 8.380 nan 0.000 0.546 42 P HA 0.145 nan 4.420 nan 0.000 0.275 42 P C -0.155 177.172 177.300 0.045 0.000 1.266 42 P CA -0.481 62.664 63.100 0.075 0.000 0.793 42 P CB 0.680 32.414 31.700 0.057 0.000 1.074 43 S N 0.190 115.907 115.700 0.028 0.000 2.549 43 S HA 0.118 4.588 4.470 -0.000 0.000 0.283 43 S C -1.488 173.121 174.600 0.015 0.000 1.320 43 S CA -0.953 57.258 58.200 0.018 0.000 1.058 43 S CB -0.277 62.930 63.200 0.010 0.000 0.882 43 S HN 0.221 nan 8.310 nan 0.000 0.498 44 P HA 0.020 nan 4.420 nan 0.000 0.221 44 P C -0.175 177.131 177.300 0.010 0.000 1.150 44 P CA 0.212 63.319 63.100 0.012 0.000 0.800 44 P CB -0.061 31.644 31.700 0.008 0.000 0.787 45 V N 0.795 120.714 119.914 0.008 0.000 2.555 45 V HA 0.091 4.211 4.120 -0.000 0.000 0.299 45 V C 1.849 177.947 176.094 0.006 0.000 1.012 45 V CA 1.798 64.102 62.300 0.006 0.000 1.180 45 V CB -1.018 30.807 31.823 0.004 0.000 0.887 45 V HN 0.586 nan 8.190 nan 0.000 0.476 46 G N 5.092 113.896 108.800 0.006 0.000 2.245 46 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.264 46 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.264 46 G C 0.919 175.823 174.900 0.007 0.000 0.985 46 G CA 0.960 46.064 45.100 0.005 0.000 0.625 46 G HN 0.922 nan 8.290 nan 0.000 0.536 47 R N -1.030 119.475 120.500 0.009 0.000 2.310 47 R HA 0.595 4.935 4.340 -0.000 0.000 0.199 47 R C 0.606 176.914 176.300 0.014 0.000 0.891 47 R CA 0.505 56.611 56.100 0.011 0.000 1.060 47 R CB 0.319 30.626 30.300 0.011 0.000 1.188 47 R HN 0.369 nan 8.270 nan 0.000 0.607 48 V N 2.202 122.125 119.914 0.015 0.000 2.472 48 V HA 0.327 4.447 4.120 -0.000 0.000 0.290 48 V C -0.414 175.692 176.094 0.020 0.000 1.037 48 V CA -0.599 61.712 62.300 0.018 0.000 0.908 48 V CB 1.736 33.570 31.823 0.019 0.000 0.985 48 V HN 0.249 nan 8.190 nan 0.000 0.454 49 T N 6.430 120.997 114.554 0.023 0.000 2.738 49 T HA 0.351 4.701 4.350 -0.000 0.000 0.298 49 T C -2.241 172.480 174.700 0.035 0.000 0.962 49 T CA -0.832 61.284 62.100 0.026 0.000 0.972 49 T CB 0.749 69.630 68.868 0.023 0.000 0.928 49 T HN 0.515 nan 8.240 nan 0.000 0.474 50 P HA 0.142 nan 4.420 nan 0.000 0.262 50 P C -0.304 177.040 177.300 0.073 0.000 1.182 50 P CA -0.056 63.080 63.100 0.061 0.000 0.761 50 P CB 0.488 32.227 31.700 0.065 0.000 0.795 51 K N 2.286 122.743 120.400 0.095 0.000 2.259 51 K HA 0.208 4.528 4.320 -0.000 0.000 0.249 51 K C -0.221 176.466 176.600 0.144 0.000 0.942 51 K CA -0.745 55.598 56.287 0.092 0.000 0.816 51 K CB 1.144 33.687 32.500 0.072 0.000 1.155 51 K HN 0.297 nan 8.250 nan 0.000 0.428 52 E N 3.743 123.991 120.200 0.080 0.000 2.529 52 E HA -0.127 4.223 4.350 -0.000 0.000 0.259 52 E C 0.222 176.865 176.600 0.073 0.000 0.966 52 E CA 0.509 56.918 56.400 0.015 0.000 0.937 52 E CB 0.295 29.956 29.700 -0.065 0.000 0.923 52 E HN 0.732 nan 8.360 nan 0.000 0.468 53 W N 3.486 124.787 121.300 0.001 0.000 2.968 53 W HA 0.205 4.865 4.660 -0.000 0.000 0.253 53 W C 0.809 177.328 176.519 0.001 0.000 1.150 53 W CA -0.480 56.865 57.345 0.001 0.000 1.463 53 W CB -0.047 29.414 29.460 0.002 0.000 0.906 53 W HN 0.272 nan 8.180 nan 0.000 0.650 54 R N 0.000 119.890 120.500 -1.016 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.575 56.100 -0.874 0.000 0.921 54 R CB 0.000 29.544 30.300 -1.261 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535