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 2dyr_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 0.000 177.581 177.584 -0.004 0.000 1.274 6 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 6 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 7 P HA 0.367 nan 4.420 nan 0.000 0.267 7 P C -0.724 176.561 177.300 -0.026 0.000 1.209 7 P CA 0.317 63.401 63.100 -0.026 0.000 0.763 7 P CB 0.617 32.285 31.700 -0.054 0.000 0.816 8 D N 1.355 121.748 120.400 -0.013 0.000 2.511 8 D HA 0.008 4.648 4.640 -0.000 0.000 0.276 8 D C 1.001 177.284 176.300 -0.028 0.000 1.220 8 D CA -0.773 53.221 54.000 -0.010 0.000 1.077 8 D CB -0.021 40.773 40.800 -0.010 0.000 1.126 8 D HN 0.268 nan 8.370 nan 0.000 0.583 9 F N 0.223 120.063 119.950 -0.182 0.000 2.091 9 F HA -0.278 4.249 4.527 -0.000 0.000 0.299 9 F C 2.259 178.028 175.800 -0.053 0.000 1.103 9 F CA 1.842 59.788 58.000 -0.091 0.000 1.228 9 F CB -0.101 38.781 39.000 -0.197 0.000 0.984 9 F HN 0.279 nan 8.300 nan 0.000 0.477 10 H N -0.371 118.876 119.070 0.294 0.000 2.387 10 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 10 H C 1.809 177.145 175.328 0.012 0.000 1.090 10 H CA 1.481 57.635 56.048 0.177 0.000 1.332 10 H CB -0.785 29.082 29.762 0.175 0.000 1.386 10 H HN 0.346 nan 8.280 nan 0.000 0.516 11 D N 1.042 121.472 120.400 0.050 0.000 2.123 11 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 11 D C 2.085 178.295 176.300 -0.150 0.000 0.976 11 D CA 0.810 54.794 54.000 -0.027 0.000 0.831 11 D CB 0.100 40.882 40.800 -0.029 0.000 0.974 11 D HN 0.373 nan 8.370 nan 0.000 0.469 12 K N -0.327 119.898 120.400 -0.292 0.000 2.007 12 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 12 K C 1.498 177.660 176.600 -0.731 0.000 1.047 12 K CA 0.995 56.924 56.287 -0.596 0.000 0.937 12 K CB -0.056 31.898 32.500 -0.911 0.000 0.718 12 K HN 0.233 nan 8.250 nan 0.000 0.438 13 Y N -0.471 119.594 120.300 -0.393 0.000 2.481 13 Y HA 0.232 4.782 4.550 -0.000 0.000 0.247 13 Y C 2.007 177.797 175.900 -0.182 0.000 1.151 13 Y CA -0.245 57.627 58.100 -0.381 0.000 1.238 13 Y CB -0.021 38.001 38.460 -0.732 0.000 1.179 13 Y HN 0.083 nan 8.280 nan 0.000 0.524 14 G N 1.230 110.050 108.800 0.034 0.000 2.514 14 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.217 14 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.217 14 G C 1.651 176.600 174.900 0.083 0.000 1.198 14 G CA 1.462 46.635 45.100 0.122 0.000 0.780 14 G HN 0.293 nan 8.290 nan 0.000 0.565 15 N N 1.283 120.006 118.700 0.039 0.000 2.149 15 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 15 N C 2.494 178.030 175.510 0.043 0.000 1.019 15 N CA 1.402 54.471 53.050 0.032 0.000 0.857 15 N CB -0.477 38.014 38.487 0.008 0.000 0.997 15 N HN 0.356 nan 8.380 nan 0.000 0.426 16 A N 0.918 123.766 122.820 0.048 0.000 1.873 16 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 16 A C 2.572 180.200 177.584 0.074 0.000 1.186 16 A CA 1.199 53.272 52.037 0.060 0.000 0.616 16 A CB -0.813 18.233 19.000 0.077 0.000 0.823 16 A HN 0.088 nan 8.150 nan 0.000 0.442 17 V N -0.094 119.879 119.914 0.098 0.000 2.332 17 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 17 V C 2.520 178.672 176.094 0.097 0.000 1.055 17 V CA 2.071 64.438 62.300 0.113 0.000 1.038 17 V CB -0.836 31.096 31.823 0.182 0.000 0.651 17 V HN 0.594 nan 8.190 nan 0.000 0.450 18 L N 0.709 121.985 121.223 0.089 0.000 2.027 18 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 18 L C 2.423 179.333 176.870 0.067 0.000 1.074 18 L CA 2.396 57.280 54.840 0.073 0.000 0.745 18 L CB -1.069 41.025 42.059 0.059 0.000 0.898 18 L HN 0.211 nan 8.230 nan 0.000 0.433 19 A N -0.755 122.101 122.820 0.061 0.000 1.858 19 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 19 A C 2.383 180.010 177.584 0.072 0.000 1.190 19 A CA 2.218 54.290 52.037 0.057 0.000 0.617 19 A CB -1.183 17.844 19.000 0.046 0.000 0.827 19 A HN 0.637 nan 8.150 nan 0.000 0.443 20 S N -0.569 115.175 115.700 0.073 0.000 2.453 20 S HA 0.095 4.565 4.470 -0.000 0.000 0.231 20 S C 1.889 176.565 174.600 0.126 0.000 1.005 20 S CA 0.971 59.223 58.200 0.086 0.000 0.949 20 S CB -0.694 62.538 63.200 0.054 0.000 0.774 20 S HN 0.665 nan 8.310 nan 0.000 0.510 21 G N 1.663 110.534 108.800 0.117 0.000 2.394 21 G HA2 0.159 4.119 3.960 -0.000 0.000 0.214 21 G HA3 0.159 4.119 3.960 -0.000 0.000 0.214 21 G C 1.631 176.646 174.900 0.191 0.000 1.176 21 G CA 0.548 45.742 45.100 0.157 0.000 0.786 21 G HN 0.683 nan 8.290 nan 0.000 0.533 22 A N 0.279 123.177 122.820 0.129 0.000 1.902 22 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 22 A C 2.509 180.163 177.584 0.118 0.000 1.181 22 A CA 2.422 54.521 52.037 0.104 0.000 0.623 22 A CB -0.960 18.080 19.000 0.066 0.000 0.818 22 A HN 0.281 nan 8.150 nan 0.000 0.443 23 T N -0.774 113.857 114.554 0.128 0.000 2.708 23 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 23 T C 1.614 176.416 174.700 0.170 0.000 1.037 23 T CA 1.654 63.830 62.100 0.126 0.000 1.146 23 T CB -0.402 68.533 68.868 0.111 0.000 0.865 23 T HN 0.490 nan 8.240 nan 0.000 0.435 24 F N 1.144 121.133 119.950 0.066 0.000 2.095 24 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 24 F C 2.663 178.537 175.800 0.124 0.000 1.104 24 F CA 0.884 58.929 58.000 0.075 0.000 1.232 24 F CB -1.043 37.997 39.000 0.067 0.000 0.987 24 F HN 0.230 nan 8.300 nan 0.000 0.475 25 C N -0.074 119.298 119.300 0.121 0.000 2.413 25 C HA -0.174 4.286 4.460 -0.000 0.000 0.278 25 C C 2.804 177.874 174.990 0.134 0.000 1.224 25 C CA 1.716 60.799 59.018 0.109 0.000 1.732 25 C CB -1.305 26.530 27.740 0.158 0.000 2.050 25 C HN 0.412 nan 8.230 nan 0.000 0.463 26 V N 1.636 121.603 119.914 0.088 0.000 2.287 26 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 26 V C 2.846 178.993 176.094 0.089 0.000 1.053 26 V CA 2.308 64.660 62.300 0.087 0.000 1.027 26 V CB -1.450 30.405 31.823 0.053 0.000 0.646 26 V HN 0.719 nan 8.190 nan 0.000 0.447 27 A N -0.385 122.458 122.820 0.037 0.000 1.865 27 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 27 A C 2.481 180.061 177.584 -0.007 0.000 1.191 27 A CA 2.280 54.326 52.037 0.016 0.000 0.623 27 A CB -0.929 18.072 19.000 0.000 0.000 0.826 27 A HN 0.355 nan 8.150 nan 0.000 0.444 28 V N -1.797 118.023 119.914 -0.156 0.000 2.515 28 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 28 V C 2.093 178.133 176.094 -0.090 0.000 1.058 28 V CA 1.912 64.093 62.300 -0.200 0.000 1.064 28 V CB -0.609 30.901 31.823 -0.520 0.000 0.675 28 V HN 0.733 nan 8.190 nan 0.000 0.461 29 W N -0.489 120.772 121.300 -0.065 0.000 2.381 29 W HA -0.047 4.613 4.660 -0.000 0.000 0.301 29 W C 2.468 179.010 176.519 0.037 0.000 1.205 29 W CA 1.818 59.163 57.345 -0.001 0.000 1.285 29 W CB -0.626 28.823 29.460 -0.018 0.000 1.133 29 W HN 0.036 nan 8.180 nan 0.000 0.521 30 V N -0.404 119.646 119.914 0.225 0.000 2.407 30 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 30 V C 1.813 177.989 176.094 0.138 0.000 1.055 30 V CA 2.016 64.406 62.300 0.150 0.000 1.049 30 V CB -1.106 30.784 31.823 0.111 0.000 0.662 30 V HN 0.284 nan 8.190 nan 0.000 0.455 31 Y N -0.051 120.257 120.300 0.013 0.000 2.145 31 Y HA -0.275 4.275 4.550 -0.000 0.000 0.286 31 Y C 2.594 178.492 175.900 -0.005 0.000 1.145 31 Y CA 2.361 60.457 58.100 -0.007 0.000 1.148 31 Y CB -0.127 38.308 38.460 -0.043 0.000 0.981 31 Y HN 0.162 nan 8.280 nan 0.000 0.507 32 M N 0.079 119.673 119.600 -0.010 0.000 2.149 32 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 32 M C 2.113 178.401 176.300 -0.020 0.000 1.064 32 M CA 2.149 57.375 55.300 -0.122 0.000 1.102 32 M CB -0.420 32.072 32.600 -0.181 0.000 1.369 32 M HN 0.450 nan 8.290 nan 0.000 0.408 33 A N -0.517 122.387 122.820 0.140 0.000 2.066 33 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 33 A C 1.924 179.692 177.584 0.306 0.000 1.157 33 A CA 1.957 54.215 52.037 0.369 0.000 0.670 33 A CB -0.702 18.451 19.000 0.255 0.000 0.804 33 A HN 0.724 nan 8.150 nan 0.000 0.453 34 T N -5.903 108.698 114.554 0.078 0.000 2.958 34 T HA 0.141 4.491 4.350 -0.000 0.000 0.256 34 T C 1.151 175.806 174.700 -0.075 0.000 0.983 34 T CA 0.096 62.219 62.100 0.038 0.000 0.924 34 T CB 0.182 69.066 68.868 0.026 0.000 1.136 34 T HN 0.218 nan 8.240 nan 0.000 0.506 35 Q N 1.038 120.680 119.800 -0.264 0.000 2.217 35 Q HA 0.421 4.761 4.340 -0.000 0.000 0.217 35 Q C 1.454 177.231 176.000 -0.373 0.000 0.844 35 Q CA 0.172 55.761 55.803 -0.357 0.000 0.957 35 Q CB 0.842 29.240 28.738 -0.568 0.000 1.127 35 Q HN 0.860 nan 8.270 nan 0.000 0.503 36 I N -4.903 115.480 120.570 -0.311 0.000 4.009 36 I HA 0.507 4.677 4.170 -0.000 0.000 0.331 36 I C 0.765 176.797 176.117 -0.141 0.000 1.462 36 I CA 0.156 61.322 61.300 -0.223 0.000 1.117 36 I CB 0.592 38.451 38.000 -0.234 0.000 1.091 36 I HN 0.050 nan 8.210 nan 0.000 0.410 37 G N 2.342 111.072 108.800 -0.117 0.000 2.132 37 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.234 37 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.234 37 G C 0.054 174.868 174.900 -0.144 0.000 0.989 37 G CA -0.025 45.015 45.100 -0.100 0.000 0.676 37 G HN 0.466 nan 8.290 nan 0.000 0.522 38 I N 0.855 121.305 120.570 -0.200 0.000 2.533 38 I HA 0.235 4.405 4.170 -0.000 0.000 0.284 38 I C 0.689 176.542 176.117 -0.440 0.000 1.109 38 I CA -0.189 60.885 61.300 -0.377 0.000 1.412 38 I CB 1.016 38.690 38.000 -0.542 0.000 1.396 38 I HN 0.163 nan 8.210 nan 0.000 0.543 39 E N 5.985 125.948 120.200 -0.394 0.000 2.044 39 E HA 0.093 4.443 4.350 -0.000 0.000 0.282 39 E C -0.188 176.211 176.600 -0.335 0.000 1.031 39 E CA -0.075 56.170 56.400 -0.259 0.000 0.824 39 E CB 0.415 30.030 29.700 -0.141 0.000 1.076 39 E HN 0.385 nan 8.360 nan 0.000 0.395 40 W N 3.270 124.564 121.300 -0.011 0.000 2.658 40 W HA 0.088 4.748 4.660 0.000 0.000 0.263 40 W C 0.520 177.037 176.519 -0.004 0.000 1.274 40 W CA 0.139 57.482 57.345 -0.004 0.000 1.343 40 W CB 0.019 29.479 29.460 -0.001 0.000 1.106 40 W HN 0.633 nan 8.180 nan 0.000 0.615 41 N N 0.540 119.341 118.700 0.169 0.000 2.671 41 N HA -0.142 4.598 4.740 -0.000 0.000 0.261 41 N C -2.202 173.375 175.510 0.111 0.000 1.053 41 N CA 0.446 53.556 53.050 0.100 0.000 0.732 41 N CB -0.659 37.858 38.487 0.051 0.000 0.887 41 N HN 0.009 nan 8.380 nan 0.000 0.546 42 P HA 0.140 nan 4.420 nan 0.000 0.274 42 P C -0.157 177.171 177.300 0.047 0.000 1.256 42 P CA -0.470 62.677 63.100 0.079 0.000 0.795 42 P CB 0.753 32.492 31.700 0.066 0.000 1.038 43 S N 0.354 116.073 115.700 0.031 0.000 2.549 43 S HA 0.115 4.585 4.470 -0.000 0.000 0.286 43 S C -1.504 173.107 174.600 0.017 0.000 1.314 43 S CA -0.940 57.271 58.200 0.019 0.000 1.062 43 S CB -0.278 62.929 63.200 0.012 0.000 0.865 43 S HN 0.222 nan 8.310 nan 0.000 0.498 44 P HA 0.035 nan 4.420 nan 0.000 0.225 44 P C -0.222 177.084 177.300 0.011 0.000 1.156 44 P CA 0.200 63.307 63.100 0.013 0.000 0.787 44 P CB -0.006 31.699 31.700 0.009 0.000 0.802 45 V N 0.713 120.632 119.914 0.008 0.000 2.539 45 V HA 0.104 4.224 4.120 -0.000 0.000 0.300 45 V C 1.828 177.926 176.094 0.007 0.000 1.019 45 V CA 1.814 64.118 62.300 0.007 0.000 1.160 45 V CB -0.884 30.942 31.823 0.005 0.000 0.901 45 V HN 0.571 nan 8.190 nan 0.000 0.481 46 G N 5.056 113.861 108.800 0.007 0.000 2.212 46 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.266 46 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.266 46 G C 0.902 175.807 174.900 0.008 0.000 0.978 46 G CA 0.956 46.059 45.100 0.007 0.000 0.632 46 G HN 0.920 nan 8.290 nan 0.000 0.537 47 R N -1.253 119.253 120.500 0.010 0.000 2.383 47 R HA 0.601 4.941 4.340 -0.000 0.000 0.205 47 R C 0.582 176.891 176.300 0.015 0.000 0.875 47 R CA 0.415 56.522 56.100 0.012 0.000 1.039 47 R CB 0.395 30.703 30.300 0.013 0.000 1.267 47 R HN 0.350 nan 8.270 nan 0.000 0.635 48 V N 2.271 122.195 119.914 0.016 0.000 2.481 48 V HA 0.313 4.433 4.120 -0.000 0.000 0.286 48 V C -0.396 175.710 176.094 0.021 0.000 1.042 48 V CA -0.530 61.781 62.300 0.019 0.000 0.928 48 V CB 1.769 33.603 31.823 0.019 0.000 0.986 48 V HN 0.255 nan 8.190 nan 0.000 0.462 49 T N 6.694 121.262 114.554 0.023 0.000 2.747 49 T HA 0.336 4.686 4.350 -0.000 0.000 0.301 49 T C -2.231 172.489 174.700 0.034 0.000 0.952 49 T CA -0.788 61.328 62.100 0.026 0.000 0.983 49 T CB 0.712 69.593 68.868 0.023 0.000 0.930 49 T HN 0.502 nan 8.240 nan 0.000 0.494 50 P HA 0.148 nan 4.420 nan 0.000 0.262 50 P C -0.270 177.072 177.300 0.070 0.000 1.182 50 P CA -0.111 63.025 63.100 0.059 0.000 0.761 50 P CB 0.533 32.272 31.700 0.064 0.000 0.795 51 K N 2.248 122.703 120.400 0.092 0.000 2.259 51 K HA 0.206 4.526 4.320 -0.000 0.000 0.249 51 K C -0.274 176.410 176.600 0.140 0.000 0.942 51 K CA -0.748 55.593 56.287 0.090 0.000 0.816 51 K CB 1.136 33.680 32.500 0.073 0.000 1.155 51 K HN 0.304 nan 8.250 nan 0.000 0.428 52 E N 3.739 123.986 120.200 0.079 0.000 2.465 52 E HA -0.121 4.229 4.350 -0.000 0.000 0.260 52 E C 0.280 176.920 176.600 0.067 0.000 0.980 52 E CA 0.421 56.831 56.400 0.017 0.000 0.927 52 E CB 0.277 29.940 29.700 -0.062 0.000 0.934 52 E HN 0.731 nan 8.360 nan 0.000 0.459 53 W N 3.841 125.142 121.300 0.001 0.000 2.968 53 W HA 0.157 4.817 4.660 -0.000 0.000 0.253 53 W C 0.783 177.303 176.519 0.001 0.000 1.150 53 W CA -0.419 56.927 57.345 0.001 0.000 1.463 53 W CB -0.142 29.319 29.460 0.001 0.000 0.906 53 W HN 0.305 nan 8.180 nan 0.000 0.650 54 R N 0.000 119.842 120.500 -1.097 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.519 56.100 -0.969 0.000 0.921 54 R CB 0.000 29.482 30.300 -1.363 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535