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 3ag1_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 0.000 177.579 177.584 -0.009 0.000 1.274 6 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 6 A CB 0.000 19.001 19.000 0.002 0.000 0.831 7 P HA 0.519 nan 4.420 nan 0.000 0.281 7 P C -0.600 176.674 177.300 -0.044 0.000 1.252 7 P CA 0.129 63.205 63.100 -0.039 0.000 0.778 7 P CB 1.060 32.718 31.700 -0.072 0.000 0.895 8 D N 0.755 121.141 120.400 -0.023 0.000 2.478 8 D HA 0.018 4.658 4.640 -0.000 0.000 0.269 8 D C 0.950 177.202 176.300 -0.081 0.000 1.232 8 D CA -0.714 53.281 54.000 -0.009 0.000 1.059 8 D CB 0.030 40.861 40.800 0.052 0.000 1.104 8 D HN 0.263 nan 8.370 nan 0.000 0.566 9 F N -0.056 119.754 119.950 -0.234 0.000 2.120 9 F HA -0.271 4.256 4.527 -0.000 0.000 0.300 9 F C 2.099 177.747 175.800 -0.252 0.000 1.095 9 F CA 1.804 59.662 58.000 -0.237 0.000 1.249 9 F CB -0.025 38.792 39.000 -0.304 0.000 0.995 9 F HN 0.316 nan 8.300 nan 0.000 0.480 10 H N -0.644 118.551 119.070 0.207 0.000 2.436 10 H HA -0.056 4.500 4.556 -0.000 0.000 0.294 10 H C 1.723 177.031 175.328 -0.033 0.000 1.048 10 H CA 1.231 57.357 56.048 0.130 0.000 1.353 10 H CB -0.597 29.267 29.762 0.169 0.000 1.414 10 H HN 0.357 nan 8.280 nan 0.000 0.536 11 D N 1.695 122.094 120.400 -0.001 0.000 2.084 11 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 11 D C 2.041 178.206 176.300 -0.224 0.000 0.985 11 D CA 0.886 54.839 54.000 -0.077 0.000 0.826 11 D CB 0.058 40.816 40.800 -0.069 0.000 0.978 11 D HN 0.340 nan 8.370 nan 0.000 0.456 12 K N -0.228 119.914 120.400 -0.430 0.000 2.009 12 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 12 K C 1.623 177.689 176.600 -0.889 0.000 1.049 12 K CA 1.337 57.136 56.287 -0.814 0.000 0.929 12 K CB -0.106 31.593 32.500 -1.334 0.000 0.714 12 K HN 0.276 nan 8.250 nan 0.000 0.440 13 Y N -1.418 118.659 120.300 -0.370 0.000 2.453 13 Y HA 0.283 4.833 4.550 0.000 0.000 0.247 13 Y C 2.036 177.856 175.900 -0.134 0.000 1.124 13 Y CA -0.243 57.667 58.100 -0.316 0.000 1.243 13 Y CB -0.263 37.876 38.460 -0.534 0.000 1.213 13 Y HN 0.038 nan 8.280 nan 0.000 0.523 14 G N 1.562 110.386 108.800 0.040 0.000 2.529 14 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.219 14 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.219 14 G C 1.629 176.586 174.900 0.095 0.000 1.177 14 G CA 1.630 46.811 45.100 0.135 0.000 0.773 14 G HN 0.329 nan 8.290 nan 0.000 0.573 15 N N 1.289 120.019 118.700 0.050 0.000 2.094 15 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 15 N C 2.547 178.088 175.510 0.052 0.000 1.023 15 N CA 1.507 54.582 53.050 0.041 0.000 0.857 15 N CB -0.431 38.065 38.487 0.016 0.000 1.013 15 N HN 0.375 nan 8.380 nan 0.000 0.426 16 A N 1.169 124.025 122.820 0.061 0.000 1.855 16 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 16 A C 2.621 180.249 177.584 0.074 0.000 1.191 16 A CA 1.239 53.315 52.037 0.065 0.000 0.613 16 A CB -0.867 18.180 19.000 0.080 0.000 0.829 16 A HN 0.089 nan 8.150 nan 0.000 0.442 17 V N -0.069 119.903 119.914 0.097 0.000 2.282 17 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 17 V C 2.511 178.665 176.094 0.099 0.000 1.057 17 V CA 2.110 64.474 62.300 0.108 0.000 1.032 17 V CB -0.911 31.009 31.823 0.163 0.000 0.645 17 V HN 0.579 nan 8.190 nan 0.000 0.447 18 L N 0.738 122.017 121.223 0.094 0.000 1.989 18 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 18 L C 2.453 179.367 176.870 0.074 0.000 1.071 18 L CA 2.615 57.502 54.840 0.079 0.000 0.749 18 L CB -1.128 40.970 42.059 0.066 0.000 0.890 18 L HN 0.247 nan 8.230 nan 0.000 0.431 19 A N -1.259 121.601 122.820 0.067 0.000 1.873 19 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 19 A C 2.369 180.000 177.584 0.079 0.000 1.186 19 A CA 2.117 54.191 52.037 0.062 0.000 0.616 19 A CB -0.996 18.034 19.000 0.051 0.000 0.823 19 A HN 0.645 nan 8.150 nan 0.000 0.442 20 S N -0.740 115.010 115.700 0.083 0.000 2.446 20 S HA 0.132 4.602 4.470 -0.000 0.000 0.225 20 S C 1.976 176.667 174.600 0.151 0.000 1.016 20 S CA 0.878 59.139 58.200 0.102 0.000 0.943 20 S CB -0.757 62.484 63.200 0.067 0.000 0.786 20 S HN 0.629 nan 8.310 nan 0.000 0.508 21 G N 2.003 110.886 108.800 0.137 0.000 2.421 21 G HA2 0.007 3.967 3.960 -0.000 0.000 0.216 21 G HA3 0.007 3.967 3.960 -0.000 0.000 0.216 21 G C 1.661 176.685 174.900 0.206 0.000 1.171 21 G CA 0.809 46.020 45.100 0.186 0.000 0.775 21 G HN 0.717 nan 8.290 nan 0.000 0.543 22 A N -0.067 122.834 122.820 0.135 0.000 1.902 22 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 22 A C 2.515 180.162 177.584 0.105 0.000 1.181 22 A CA 2.484 54.580 52.037 0.098 0.000 0.623 22 A CB -0.827 18.212 19.000 0.066 0.000 0.818 22 A HN 0.309 nan 8.150 nan 0.000 0.443 23 T N -1.252 113.380 114.554 0.129 0.000 2.851 23 T HA -0.016 4.334 4.350 -0.000 0.000 0.262 23 T C 1.591 176.385 174.700 0.157 0.000 1.043 23 T CA 1.314 63.485 62.100 0.119 0.000 1.140 23 T CB -0.322 68.614 68.868 0.114 0.000 0.872 23 T HN 0.492 nan 8.240 nan 0.000 0.446 24 F N 1.293 121.283 119.950 0.066 0.000 2.102 24 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 24 F C 2.605 178.479 175.800 0.123 0.000 1.105 24 F CA 0.896 58.942 58.000 0.076 0.000 1.239 24 F CB -1.016 38.023 39.000 0.065 0.000 0.991 24 F HN 0.231 nan 8.300 nan 0.000 0.474 25 C N 0.049 119.338 119.300 -0.018 0.000 2.413 25 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 25 C C 2.775 177.798 174.990 0.054 0.000 1.228 25 C CA 1.627 60.638 59.018 -0.012 0.000 1.731 25 C CB -1.365 26.441 27.740 0.110 0.000 2.042 25 C HN 0.419 nan 8.230 nan 0.000 0.468 26 V N 1.480 121.418 119.914 0.040 0.000 2.392 26 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 26 V C 2.821 178.955 176.094 0.066 0.000 1.059 26 V CA 2.340 64.674 62.300 0.056 0.000 1.051 26 V CB -1.250 30.595 31.823 0.037 0.000 0.658 26 V HN 0.746 nan 8.190 nan 0.000 0.455 27 A N -0.600 122.221 122.820 0.000 0.000 1.854 27 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 27 A C 2.412 179.993 177.584 -0.005 0.000 1.192 27 A CA 1.758 53.798 52.037 0.004 0.000 0.611 27 A CB -0.709 18.284 19.000 -0.012 0.000 0.832 27 A HN 0.384 nan 8.150 nan 0.000 0.442 28 V N -1.622 118.192 119.914 -0.166 0.000 2.667 28 V HA -0.162 3.958 4.120 -0.000 0.000 0.252 28 V C 1.970 178.014 176.094 -0.083 0.000 1.065 28 V CA 1.705 63.894 62.300 -0.185 0.000 1.083 28 V CB -0.643 30.905 31.823 -0.459 0.000 0.692 28 V HN 0.692 nan 8.190 nan 0.000 0.468 29 W N -0.156 121.102 121.300 -0.070 0.000 2.407 29 W HA -0.018 4.642 4.660 -0.000 0.000 0.305 29 W C 2.527 179.067 176.519 0.035 0.000 1.196 29 W CA 2.111 59.454 57.345 -0.003 0.000 1.311 29 W CB -0.806 28.643 29.460 -0.019 0.000 1.135 29 W HN 0.046 nan 8.180 nan 0.000 0.514 30 V N -0.071 119.979 119.914 0.227 0.000 2.282 30 V HA -0.381 3.739 4.120 -0.000 0.000 0.249 30 V C 1.879 178.035 176.094 0.103 0.000 1.057 30 V CA 2.215 64.598 62.300 0.138 0.000 1.032 30 V CB -1.352 30.533 31.823 0.104 0.000 0.645 30 V HN 0.279 nan 8.190 nan 0.000 0.447 31 Y N -0.021 120.288 120.300 0.014 0.000 2.053 31 Y HA -0.336 4.214 4.550 -0.000 0.000 0.277 31 Y C 2.656 178.554 175.900 -0.003 0.000 1.159 31 Y CA 2.582 60.679 58.100 -0.005 0.000 1.125 31 Y CB -0.259 38.181 38.460 -0.034 0.000 0.969 31 Y HN 0.145 nan 8.280 nan 0.000 0.492 32 M N 0.019 119.612 119.600 -0.013 0.000 2.149 32 M HA -0.220 4.260 4.480 -0.000 0.000 0.261 32 M C 2.208 178.487 176.300 -0.035 0.000 1.064 32 M CA 2.079 57.317 55.300 -0.103 0.000 1.102 32 M CB -0.541 31.954 32.600 -0.175 0.000 1.369 32 M HN 0.498 nan 8.290 nan 0.000 0.408 33 A N -0.374 122.512 122.820 0.109 0.000 1.972 33 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 33 A C 1.985 179.742 177.584 0.287 0.000 1.169 33 A CA 2.358 54.596 52.037 0.336 0.000 0.635 33 A CB -0.824 18.319 19.000 0.238 0.000 0.810 33 A HN 0.722 nan 8.150 nan 0.000 0.446 34 T N -5.980 108.600 114.554 0.043 0.000 2.954 34 T HA 0.142 4.492 4.350 -0.000 0.000 0.252 34 T C 1.389 176.031 174.700 -0.096 0.000 0.983 34 T CA 0.269 62.375 62.100 0.010 0.000 0.941 34 T CB 0.178 69.038 68.868 -0.014 0.000 1.141 34 T HN 0.247 nan 8.240 nan 0.000 0.500 35 Q N 1.037 120.663 119.800 -0.290 0.000 2.317 35 Q HA 0.410 4.750 4.340 -0.000 0.000 0.220 35 Q C 1.728 177.548 176.000 -0.300 0.000 0.873 35 Q CA 0.332 55.913 55.803 -0.371 0.000 0.936 35 Q CB 0.775 29.037 28.738 -0.794 0.000 1.105 35 Q HN 0.833 nan 8.270 nan 0.000 0.520 36 I N -4.070 116.346 120.570 -0.258 0.000 3.927 36 I HA 0.478 4.648 4.170 -0.000 0.000 0.332 36 I C 0.572 176.624 176.117 -0.107 0.000 1.485 36 I CA 0.107 61.310 61.300 -0.161 0.000 1.131 36 I CB 0.210 38.121 38.000 -0.147 0.000 1.092 36 I HN 0.065 nan 8.210 nan 0.000 0.410 37 G N 2.862 111.609 108.800 -0.089 0.000 2.272 37 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.280 37 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.280 37 G C -0.072 174.758 174.900 -0.116 0.000 1.067 37 G CA 0.078 45.134 45.100 -0.072 0.000 0.902 37 G HN 0.538 nan 8.290 nan 0.000 0.500 38 I N 0.017 120.484 120.570 -0.172 0.000 2.529 38 I HA 0.307 4.477 4.170 -0.000 0.000 0.284 38 I C 0.635 176.545 176.117 -0.345 0.000 1.082 38 I CA -0.271 60.819 61.300 -0.350 0.000 1.406 38 I CB 1.185 38.818 38.000 -0.613 0.000 1.405 38 I HN 0.266 nan 8.210 nan 0.000 0.548 39 E N 5.466 125.479 120.200 -0.311 0.000 2.081 39 E HA 0.171 4.521 4.350 -0.000 0.000 0.276 39 E C -0.550 175.932 176.600 -0.195 0.000 0.950 39 E CA -0.284 56.021 56.400 -0.158 0.000 0.776 39 E CB 0.567 30.221 29.700 -0.077 0.000 1.094 39 E HN 0.410 nan 8.360 nan 0.000 0.402 40 W N 3.129 124.422 121.300 -0.011 0.000 3.197 40 W HA 0.198 4.858 4.660 0.000 0.000 0.274 40 W C 0.334 176.850 176.519 -0.004 0.000 1.297 40 W CA -0.292 57.051 57.345 -0.004 0.000 1.662 40 W CB 0.078 29.537 29.460 -0.001 0.000 1.106 40 W HN 0.632 nan 8.180 nan 0.000 0.663 41 N N 1.268 120.078 118.700 0.184 0.000 2.650 41 N HA -0.153 4.587 4.740 -0.000 0.000 0.272 41 N C -2.237 173.338 175.510 0.109 0.000 1.058 41 N CA 0.489 53.605 53.050 0.109 0.000 0.765 41 N CB -0.387 38.135 38.487 0.059 0.000 0.902 41 N HN 0.026 nan 8.380 nan 0.000 0.551 42 P HA 0.203 nan 4.420 nan 0.000 0.279 42 P C -0.368 176.955 177.300 0.038 0.000 1.276 42 P CA -0.602 62.538 63.100 0.066 0.000 0.801 42 P CB 0.747 32.473 31.700 0.043 0.000 1.127 43 S N 0.573 116.287 115.700 0.023 0.000 2.575 43 S HA 0.036 4.506 4.470 -0.000 0.000 0.295 43 S C -1.349 173.259 174.600 0.013 0.000 1.267 43 S CA -0.778 57.431 58.200 0.014 0.000 1.074 43 S CB -0.559 62.645 63.200 0.007 0.000 0.829 43 S HN 0.231 nan 8.310 nan 0.000 0.497 44 P HA -0.022 nan 4.420 nan 0.000 0.220 44 P C -0.033 177.273 177.300 0.009 0.000 1.148 44 P CA 0.284 63.391 63.100 0.012 0.000 0.803 44 P CB -0.094 31.612 31.700 0.009 0.000 0.782 45 V N 0.882 120.800 119.914 0.007 0.000 2.486 45 V HA 0.109 4.229 4.120 -0.000 0.000 0.290 45 V C 1.764 177.860 176.094 0.004 0.000 0.991 45 V CA 1.588 63.891 62.300 0.005 0.000 1.142 45 V CB -1.170 30.654 31.823 0.003 0.000 0.926 45 V HN 0.564 nan 8.190 nan 0.000 0.472 46 G N 5.242 114.046 108.800 0.005 0.000 2.166 46 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 46 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 46 G C 0.703 175.606 174.900 0.004 0.000 0.986 46 G CA 0.832 45.935 45.100 0.004 0.000 0.683 46 G HN 1.012 nan 8.290 nan 0.000 0.527 47 R N -2.006 118.498 120.500 0.007 0.000 2.556 47 R HA 0.591 4.931 4.340 -0.000 0.000 0.276 47 R C 0.190 176.497 176.300 0.012 0.000 0.931 47 R CA 0.182 56.287 56.100 0.008 0.000 1.061 47 R CB 0.653 30.957 30.300 0.007 0.000 1.432 47 R HN 0.362 nan 8.270 nan 0.000 0.547 48 V N 1.941 121.863 119.914 0.014 0.000 2.459 48 V HA 0.376 4.496 4.120 -0.000 0.000 0.295 48 V C -0.451 175.654 176.094 0.019 0.000 1.029 48 V CA -0.635 61.675 62.300 0.017 0.000 0.874 48 V CB 1.964 33.797 31.823 0.018 0.000 0.985 48 V HN 0.251 nan 8.190 nan 0.000 0.438 49 T N 7.126 121.693 114.554 0.021 0.000 2.761 49 T HA 0.364 4.714 4.350 -0.000 0.000 0.296 49 T C -2.277 172.442 174.700 0.032 0.000 0.934 49 T CA -0.671 61.444 62.100 0.024 0.000 1.091 49 T CB 0.789 69.669 68.868 0.021 0.000 0.896 49 T HN 0.474 nan 8.240 nan 0.000 0.515 50 P HA 0.340 nan 4.420 nan 0.000 0.276 50 P C -0.232 177.107 177.300 0.064 0.000 1.235 50 P CA -0.476 62.658 63.100 0.056 0.000 0.772 50 P CB 0.691 32.428 31.700 0.063 0.000 0.871 51 K N 1.962 122.410 120.400 0.080 0.000 2.123 51 K HA 0.233 4.553 4.320 -0.000 0.000 0.259 51 K C 0.097 176.771 176.600 0.124 0.000 0.960 51 K CA -0.758 55.577 56.287 0.079 0.000 0.872 51 K CB 1.131 33.673 32.500 0.071 0.000 1.079 51 K HN 0.426 nan 8.250 nan 0.000 0.440 52 E N 2.876 123.120 120.200 0.074 0.000 2.415 52 E HA -0.087 4.263 4.350 -0.000 0.000 0.263 52 E C 0.509 177.143 176.600 0.057 0.000 0.995 52 E CA 0.348 56.763 56.400 0.025 0.000 0.915 52 E CB 0.428 30.083 29.700 -0.075 0.000 0.951 52 E HN 0.704 nan 8.360 nan 0.000 0.449 53 W N 4.603 125.904 121.300 0.002 0.000 2.907 53 W HA 0.111 4.771 4.660 -0.000 0.000 0.271 53 W C 0.796 177.316 176.519 0.001 0.000 1.253 53 W CA -0.329 57.017 57.345 0.002 0.000 1.501 53 W CB -0.098 29.363 29.460 0.002 0.000 1.047 53 W HN 0.302 nan 8.180 nan 0.000 0.610 54 R N 0.000 120.022 120.500 -0.796 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.567 56.100 -0.889 0.000 0.921 54 R CB 0.000 29.287 30.300 -1.688 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535