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 1ocz_1_X 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 0.000 177.558 177.584 -0.043 0.000 1.274 6 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 6 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 7 P HA 0.168 nan 4.420 nan 0.000 0.257 7 P C -0.075 177.162 177.300 -0.106 0.000 1.153 7 P CA 0.901 63.952 63.100 -0.082 0.000 0.762 7 P CB 0.354 31.991 31.700 -0.106 0.000 0.743 8 D N 1.525 121.867 120.400 -0.097 0.000 2.411 8 D HA 0.026 4.666 4.640 -0.000 0.000 0.251 8 D C 0.947 177.142 176.300 -0.175 0.000 1.201 8 D CA -0.627 53.303 54.000 -0.117 0.000 0.996 8 D CB 0.121 40.849 40.800 -0.120 0.000 1.101 8 D HN 0.230 nan 8.370 nan 0.000 0.504 9 F N 0.588 120.339 119.950 -0.331 0.000 2.063 9 F HA -0.350 4.177 4.527 -0.000 0.000 0.298 9 F C 2.169 177.840 175.800 -0.215 0.000 1.105 9 F CA 2.100 59.941 58.000 -0.264 0.000 1.215 9 F CB -0.386 38.490 39.000 -0.207 0.000 0.972 9 F HN 0.371 nan 8.300 nan 0.000 0.483 10 H N -0.180 119.094 119.070 0.340 0.000 2.421 10 H HA -0.121 4.435 4.556 -0.000 0.000 0.298 10 H C 1.942 177.282 175.328 0.020 0.000 1.087 10 H CA 1.412 57.590 56.048 0.217 0.000 1.330 10 H CB -0.954 28.917 29.762 0.182 0.000 1.388 10 H HN 0.376 nan 8.280 nan 0.000 0.526 11 D N 1.080 121.483 120.400 0.004 0.000 2.084 11 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 11 D C 2.179 178.387 176.300 -0.153 0.000 0.985 11 D CA 1.456 55.424 54.000 -0.055 0.000 0.826 11 D CB -0.015 40.740 40.800 -0.076 0.000 0.978 11 D HN 0.595 nan 8.370 nan 0.000 0.456 12 K N -0.566 119.615 120.400 -0.364 0.000 2.228 12 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 12 K C 1.280 177.589 176.600 -0.485 0.000 1.051 12 K CA 0.951 56.911 56.287 -0.544 0.000 0.960 12 K CB -0.123 31.851 32.500 -0.877 0.000 0.743 12 K HN 0.166 nan 8.250 nan 0.000 0.458 13 Y N 0.849 120.996 120.300 -0.255 0.000 2.444 13 Y HA 0.350 4.900 4.550 0.000 0.000 0.252 13 Y C 2.432 178.297 175.900 -0.058 0.000 1.091 13 Y CA -0.618 57.328 58.100 -0.256 0.000 1.276 13 Y CB -0.473 37.601 38.460 -0.644 0.000 1.170 13 Y HN 0.132 nan 8.280 nan 0.000 0.517 14 G N 1.660 110.558 108.800 0.164 0.000 2.681 14 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.220 14 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.220 14 G C 1.654 176.626 174.900 0.120 0.000 1.210 14 G CA 1.646 46.855 45.100 0.180 0.000 0.783 14 G HN 0.366 nan 8.290 nan 0.000 0.609 15 N N 1.317 120.066 118.700 0.081 0.000 2.137 15 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 15 N C 2.473 178.021 175.510 0.062 0.000 1.017 15 N CA 1.399 54.485 53.050 0.060 0.000 0.859 15 N CB -0.282 38.230 38.487 0.041 0.000 1.002 15 N HN 0.416 nan 8.380 nan 0.000 0.428 16 A N 1.245 124.108 122.820 0.073 0.000 1.843 16 A HA -0.009 4.311 4.320 -0.000 0.000 0.213 16 A C 2.567 180.189 177.584 0.063 0.000 1.202 16 A CA 0.889 52.961 52.037 0.059 0.000 0.607 16 A CB -0.916 18.116 19.000 0.054 0.000 0.847 16 A HN 0.049 nan 8.150 nan 0.000 0.445 17 V N 0.122 120.089 119.914 0.088 0.000 2.313 17 V HA -0.298 3.822 4.120 -0.000 0.000 0.253 17 V C 2.503 178.648 176.094 0.085 0.000 1.070 17 V CA 2.300 64.660 62.300 0.102 0.000 1.057 17 V CB -0.905 31.032 31.823 0.190 0.000 0.653 17 V HN 0.591 nan 8.190 nan 0.000 0.450 18 L N 0.653 121.926 121.223 0.084 0.000 1.961 18 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 18 L C 2.523 179.430 176.870 0.061 0.000 1.075 18 L CA 2.515 57.395 54.840 0.067 0.000 0.749 18 L CB -1.462 40.632 42.059 0.058 0.000 0.890 18 L HN 0.217 nan 8.230 nan 0.000 0.433 19 A N -1.040 121.813 122.820 0.055 0.000 1.892 19 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 19 A C 2.315 179.937 177.584 0.064 0.000 1.188 19 A CA 2.493 54.562 52.037 0.053 0.000 0.631 19 A CB -1.174 17.853 19.000 0.044 0.000 0.822 19 A HN 0.635 nan 8.150 nan 0.000 0.447 20 S N -0.342 115.393 115.700 0.060 0.000 2.354 20 S HA -0.077 4.393 4.470 -0.000 0.000 0.219 20 S C 2.184 176.845 174.600 0.102 0.000 1.035 20 S CA 1.252 59.490 58.200 0.065 0.000 1.037 20 S CB -1.215 62.002 63.200 0.030 0.000 0.956 20 S HN 0.812 nan 8.310 nan 0.000 0.428 21 G N 1.646 110.498 108.800 0.086 0.000 2.476 21 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 21 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 21 G C 1.590 176.588 174.900 0.164 0.000 1.164 21 G CA 1.232 46.407 45.100 0.124 0.000 0.768 21 G HN 0.613 nan 8.290 nan 0.000 0.560 22 A N -0.067 122.820 122.820 0.112 0.000 1.908 22 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 22 A C 2.540 180.189 177.584 0.107 0.000 1.181 22 A CA 2.574 54.666 52.037 0.091 0.000 0.627 22 A CB -0.925 18.111 19.000 0.060 0.000 0.818 22 A HN 0.336 nan 8.150 nan 0.000 0.445 23 T N -1.018 113.609 114.554 0.122 0.000 2.668 23 T HA -0.092 4.258 4.350 -0.000 0.000 0.258 23 T C 1.611 176.410 174.700 0.164 0.000 1.051 23 T CA 1.403 63.575 62.100 0.121 0.000 1.155 23 T CB -0.494 68.438 68.868 0.107 0.000 0.864 23 T HN 0.484 nan 8.240 nan 0.000 0.413 24 F N 1.190 121.173 119.950 0.056 0.000 2.176 24 F HA -0.264 4.263 4.527 -0.000 0.000 0.301 24 F C 2.504 178.371 175.800 0.111 0.000 1.071 24 F CA 1.030 59.069 58.000 0.065 0.000 1.289 24 F CB -0.743 38.289 39.000 0.054 0.000 1.028 24 F HN 0.249 nan 8.300 nan 0.000 0.494 25 C N -0.651 118.756 119.300 0.179 0.000 2.667 25 C HA -0.139 4.321 4.460 -0.000 0.000 0.287 25 C C 2.926 177.990 174.990 0.123 0.000 1.256 25 C CA 1.623 60.733 59.018 0.153 0.000 1.738 25 C CB -1.350 26.491 27.740 0.168 0.000 2.113 25 C HN 0.493 nan 8.230 nan 0.000 0.470 26 V N 2.057 122.021 119.914 0.084 0.000 2.453 26 V HA -0.118 4.002 4.120 -0.000 0.000 0.252 26 V C 2.343 178.485 176.094 0.080 0.000 1.068 26 V CA 2.787 65.132 62.300 0.075 0.000 1.070 26 V CB -1.095 30.752 31.823 0.041 0.000 0.664 26 V HN 0.676 nan 8.190 nan 0.000 0.461 27 A N -0.061 122.778 122.820 0.032 0.000 1.821 27 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 27 A C 2.334 179.911 177.584 -0.011 0.000 1.214 27 A CA 2.392 54.431 52.037 0.003 0.000 0.608 27 A CB -1.149 17.828 19.000 -0.037 0.000 0.862 27 A HN 0.526 nan 8.150 nan 0.000 0.448 28 V N -2.027 117.780 119.914 -0.178 0.000 2.282 28 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 28 V C 2.320 178.387 176.094 -0.045 0.000 1.057 28 V CA 2.168 64.332 62.300 -0.226 0.000 1.032 28 V CB -1.296 30.196 31.823 -0.551 0.000 0.645 28 V HN 0.739 nan 8.190 nan 0.000 0.447 29 W N -0.519 120.742 121.300 -0.065 0.000 2.381 29 W HA -0.097 4.563 4.660 -0.000 0.000 0.301 29 W C 2.575 179.122 176.519 0.047 0.000 1.205 29 W CA 1.549 58.901 57.345 0.012 0.000 1.285 29 W CB -0.824 28.634 29.460 -0.002 0.000 1.133 29 W HN -0.056 nan 8.180 nan 0.000 0.521 30 V N -0.172 119.892 119.914 0.251 0.000 2.332 30 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 30 V C 1.960 178.142 176.094 0.145 0.000 1.055 30 V CA 2.223 64.618 62.300 0.158 0.000 1.038 30 V CB -0.916 30.971 31.823 0.107 0.000 0.651 30 V HN 0.326 nan 8.190 nan 0.000 0.450 31 Y N -0.331 119.984 120.300 0.025 0.000 2.181 31 Y HA -0.257 4.293 4.550 -0.000 0.000 0.288 31 Y C 2.456 178.363 175.900 0.011 0.000 1.146 31 Y CA 2.412 60.515 58.100 0.004 0.000 1.164 31 Y CB -0.196 38.244 38.460 -0.033 0.000 0.982 31 Y HN 0.213 nan 8.280 nan 0.000 0.515 32 M N 0.149 119.819 119.600 0.117 0.000 2.086 32 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 32 M C 2.227 178.561 176.300 0.056 0.000 1.067 32 M CA 2.199 57.500 55.300 0.001 0.000 1.116 32 M CB -0.550 31.996 32.600 -0.090 0.000 1.348 32 M HN 0.423 nan 8.290 nan 0.000 0.407 33 A N -0.368 122.577 122.820 0.209 0.000 2.070 33 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 33 A C 1.999 179.767 177.584 0.306 0.000 1.159 33 A CA 2.252 54.544 52.037 0.424 0.000 0.656 33 A CB -0.812 18.335 19.000 0.244 0.000 0.800 33 A HN 0.764 nan 8.150 nan 0.000 0.453 34 T N -5.447 109.148 114.554 0.067 0.000 3.138 34 T HA 0.042 4.392 4.350 -0.000 0.000 0.245 34 T C 1.378 175.998 174.700 -0.133 0.000 0.982 34 T CA 0.340 62.440 62.100 -0.000 0.000 1.134 34 T CB -0.236 68.624 68.868 -0.013 0.000 1.032 34 T HN 0.154 nan 8.240 nan 0.000 0.442 35 Q N 2.096 121.678 119.800 -0.364 0.000 2.491 35 Q HA 0.350 4.690 4.340 -0.000 0.000 0.214 35 Q C 0.899 176.615 176.000 -0.473 0.000 0.970 35 Q CA 0.124 55.615 55.803 -0.519 0.000 0.960 35 Q CB -0.657 27.520 28.738 -0.935 0.000 0.996 35 Q HN 0.839 nan 8.270 nan 0.000 0.524 36 I N -6.434 113.946 120.570 -0.317 0.000 3.466 36 I HA 0.622 4.792 4.170 -0.000 0.000 0.311 36 I C 1.080 177.128 176.117 -0.115 0.000 1.155 36 I CA -0.944 60.240 61.300 -0.193 0.000 0.959 36 I CB 1.072 38.968 38.000 -0.173 0.000 1.332 36 I HN -0.185 nan 8.210 nan 0.000 0.483 37 G N 1.690 110.431 108.800 -0.099 0.000 2.586 37 G HA2 0.051 4.011 3.960 -0.000 0.000 0.215 37 G HA3 0.051 4.011 3.960 -0.000 0.000 0.215 37 G C 0.797 175.622 174.900 -0.124 0.000 1.128 37 G CA 0.047 45.092 45.100 -0.091 0.000 0.774 37 G HN 0.475 nan 8.290 nan 0.000 0.543 38 I N 1.202 121.666 120.570 -0.176 0.000 2.919 38 I HA -0.065 4.105 4.170 -0.000 0.000 0.299 38 I C 0.294 176.221 176.117 -0.316 0.000 1.221 38 I CA 0.439 61.538 61.300 -0.335 0.000 1.424 38 I CB 0.528 38.219 38.000 -0.515 0.000 1.358 38 I HN 0.004 nan 8.210 nan 0.000 0.551 39 E N 7.191 127.197 120.200 -0.324 0.000 2.070 39 E HA 0.090 4.440 4.350 -0.000 0.000 0.261 39 E C -0.208 176.281 176.600 -0.186 0.000 0.926 39 E CA -0.428 55.871 56.400 -0.167 0.000 0.760 39 E CB 0.639 30.281 29.700 -0.097 0.000 1.133 39 E HN 0.484 nan 8.360 nan 0.000 0.420 40 W N 2.189 123.485 121.300 -0.008 0.000 2.937 40 W HA -0.002 4.658 4.660 0.000 0.000 0.245 40 W C 1.016 177.534 176.519 -0.001 0.000 1.306 40 W CA -0.151 57.194 57.345 -0.000 0.000 1.470 40 W CB -0.143 29.320 29.460 0.005 0.000 1.132 40 W HN 0.558 nan 8.180 nan 0.000 0.675 41 N N 0.758 119.556 118.700 0.163 0.000 2.686 41 N HA -0.158 4.582 4.740 -0.000 0.000 0.261 41 N C -1.767 173.805 175.510 0.102 0.000 1.001 41 N CA 0.647 53.755 53.050 0.098 0.000 0.764 41 N CB -0.625 37.894 38.487 0.052 0.000 0.898 41 N HN 0.084 nan 8.380 nan 0.000 0.544 42 P HA 0.084 nan 4.420 nan 0.000 0.282 42 P C -0.156 177.171 177.300 0.044 0.000 1.286 42 P CA -0.433 62.711 63.100 0.072 0.000 0.777 42 P CB 0.456 32.190 31.700 0.057 0.000 1.184 43 S N 0.616 116.334 115.700 0.029 0.000 2.528 43 S HA 0.164 4.634 4.470 -0.000 0.000 0.277 43 S C -1.057 173.553 174.600 0.016 0.000 1.297 43 S CA -1.321 56.890 58.200 0.019 0.000 1.052 43 S CB -0.107 63.100 63.200 0.012 0.000 0.917 43 S HN 0.302 nan 8.310 nan 0.000 0.492 44 P HA -0.030 nan 4.420 nan 0.000 0.222 44 P C 0.798 178.104 177.300 0.010 0.000 1.153 44 P CA 0.366 63.473 63.100 0.012 0.000 0.798 44 P CB -0.220 31.486 31.700 0.010 0.000 0.796 45 V N 1.037 120.956 119.914 0.008 0.000 2.509 45 V HA 0.298 4.418 4.120 -0.000 0.000 0.297 45 V C 1.436 177.534 176.094 0.006 0.000 1.014 45 V CA 1.277 63.581 62.300 0.007 0.000 1.127 45 V CB -0.720 31.106 31.823 0.005 0.000 0.925 45 V HN 0.600 nan 8.190 nan 0.000 0.480 46 G N 4.793 113.597 108.800 0.007 0.000 2.234 46 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 46 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 46 G C 1.077 175.982 174.900 0.007 0.000 0.987 46 G CA 0.942 46.045 45.100 0.006 0.000 0.625 46 G HN 0.963 nan 8.290 nan 0.000 0.532 47 R N -0.449 120.056 120.500 0.009 0.000 2.125 47 R HA 0.440 4.780 4.340 -0.000 0.000 0.195 47 R C 0.689 176.996 176.300 0.013 0.000 1.138 47 R CA 0.825 56.931 56.100 0.010 0.000 1.123 47 R CB 0.294 30.601 30.300 0.012 0.000 1.049 47 R HN 0.244 nan 8.270 nan 0.000 0.503 48 V N 2.949 122.872 119.914 0.015 0.000 2.461 48 V HA 0.149 4.269 4.120 -0.000 0.000 0.275 48 V C -0.053 176.053 176.094 0.020 0.000 1.047 48 V CA -0.451 61.859 62.300 0.017 0.000 0.955 48 V CB 1.225 33.059 31.823 0.018 0.000 0.988 48 V HN 0.474 nan 8.190 nan 0.000 0.471 49 T N 4.416 118.983 114.554 0.021 0.000 2.723 49 T HA 0.384 4.734 4.350 -0.000 0.000 0.297 49 T C -1.817 172.903 174.700 0.033 0.000 0.925 49 T CA -1.367 60.748 62.100 0.025 0.000 1.030 49 T CB 0.643 69.524 68.868 0.022 0.000 0.905 49 T HN 0.594 nan 8.240 nan 0.000 0.502 50 P HA 0.231 nan 4.420 nan 0.000 0.268 50 P C -0.585 176.756 177.300 0.068 0.000 1.204 50 P CA -0.329 62.806 63.100 0.059 0.000 0.768 50 P CB 0.748 32.487 31.700 0.066 0.000 0.842 51 K N 1.797 122.250 120.400 0.087 0.000 2.270 51 K HA 0.217 4.537 4.320 -0.000 0.000 0.255 51 K C -0.129 176.551 176.600 0.134 0.000 0.936 51 K CA -0.916 55.422 56.287 0.085 0.000 0.809 51 K CB 1.637 34.178 32.500 0.068 0.000 1.131 51 K HN 0.361 nan 8.250 nan 0.000 0.427 52 E N 3.383 123.629 120.200 0.078 0.000 2.606 52 E HA -0.135 4.215 4.350 -0.000 0.000 0.248 52 E C 0.514 177.133 176.600 0.033 0.000 1.005 52 E CA 0.345 56.755 56.400 0.018 0.000 0.946 52 E CB 0.243 29.895 29.700 -0.080 0.000 0.928 52 E HN 0.556 nan 8.360 nan 0.000 0.494 53 W N 5.563 126.864 121.300 0.001 0.000 2.658 53 W HA 0.202 4.862 4.660 -0.000 0.000 0.263 53 W C 0.489 177.009 176.519 0.001 0.000 1.274 53 W CA 0.158 57.503 57.345 0.001 0.000 1.343 53 W CB -0.781 28.680 29.460 0.001 0.000 1.106 53 W HN 0.630 nan 8.180 nan 0.000 0.615 54 R N 0.000 120.035 120.500 -0.775 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.724 56.100 -0.627 0.000 0.921 54 R CB 0.000 30.154 30.300 -0.244 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535