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 1xj1_17_A DATA FIRST_RESID 6 DATA SEQUENCE TcIGHYQKcV NADKPccSKT VRYGDSKNVR KFIcDRDGEG VcVPFDG 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 T HA 0.000 4.334 4.350 -0.027 0.000 0.228 6 T C 0.000 174.682 174.700 -0.031 0.000 1.109 6 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 6 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 7 c N 0.795 119.368 118.600 -0.044 0.000 3.046 7 c HA 0.181 4.723 4.570 -0.048 0.000 0.388 7 c C -1.279 172.756 174.090 -0.091 0.000 1.041 7 c CA -0.361 55.935 56.329 -0.055 0.000 1.241 7 c CB 1.563 44.048 42.510 -0.042 0.000 1.638 7 c HN -0.432 7.769 8.230 -0.049 0.000 0.539 8 I N 4.477 124.976 120.570 -0.117 0.000 2.945 8 I HA 0.098 4.168 4.170 -0.166 0.000 0.292 8 I C -0.541 175.399 176.117 -0.294 0.000 1.093 8 I CA 0.289 61.477 61.300 -0.186 0.000 1.336 8 I CB 2.237 40.130 38.000 -0.179 0.000 1.435 8 I HN 0.143 8.357 8.210 -0.094 -0.060 0.593 9 G N 0.822 109.381 108.800 -0.401 0.000 2.534 9 G HA2 0.062 3.774 3.960 -0.413 0.000 0.224 9 G HA3 0.062 3.678 3.960 -0.573 0.000 0.224 9 G C -1.848 172.543 174.900 -0.848 0.000 1.822 9 G CA 0.206 44.980 45.100 -0.543 0.000 0.805 9 G HN 0.108 8.188 8.290 -0.351 0.000 0.649 10 H N -1.311 117.530 119.070 -0.382 0.000 3.042 10 H HA 0.096 4.261 4.556 -0.652 0.000 0.345 10 H C -1.522 173.964 175.328 0.263 0.000 1.052 10 H CA -1.069 54.887 56.048 -0.153 0.000 1.311 10 H CB 1.306 31.225 29.762 0.262 0.000 1.810 10 H HN -0.395 7.402 8.280 -0.805 0.000 0.505 11 Y N -1.206 119.209 120.300 0.191 0.000 3.004 11 Y HA -0.424 4.314 4.550 0.159 -0.093 0.160 11 Y C -1.719 174.204 175.900 0.040 0.000 1.739 11 Y CA 1.550 59.738 58.100 0.147 0.000 0.959 11 Y CB -3.372 35.198 38.460 0.184 0.000 1.460 11 Y HN 0.560 9.035 8.280 0.325 0.000 0.385 12 Q N -0.229 119.609 119.800 0.064 0.000 2.282 12 Q HA 0.245 4.598 4.340 0.022 0.000 0.260 12 Q C -0.268 175.738 176.000 0.010 0.000 0.964 12 Q CA -1.851 53.957 55.803 0.008 0.000 0.880 12 Q CB 3.275 31.976 28.738 -0.062 0.000 1.286 12 Q HN -0.606 7.723 8.270 0.023 -0.045 0.445 13 K N 5.084 125.491 120.400 0.012 0.000 2.315 13 K HA 0.074 4.538 4.320 0.014 -0.136 0.291 13 K C -0.376 176.219 176.600 -0.007 0.000 1.074 13 K CA 0.680 56.972 56.287 0.009 0.000 0.936 13 K CB -1.071 31.437 32.500 0.015 0.000 1.049 13 K HN 0.421 8.678 8.250 0.012 0.000 0.471 14 c N 2.655 121.248 118.600 -0.013 0.000 2.647 14 c HA 0.520 5.139 4.570 -0.019 -0.061 0.296 14 c C 1.452 175.532 174.090 -0.016 0.000 1.403 14 c CA -2.145 54.173 56.329 -0.019 0.000 1.781 14 c CB -1.219 41.275 42.510 -0.027 0.000 2.464 14 c HN 0.240 8.463 8.230 -0.011 0.000 0.559 15 V N 4.844 124.752 119.914 -0.010 0.000 2.223 15 V HA -0.317 3.797 4.120 -0.010 0.000 0.244 15 V C 0.262 176.351 176.094 -0.009 0.000 1.045 15 V CA 2.955 65.250 62.300 -0.008 0.000 1.000 15 V CB -0.080 31.742 31.823 -0.002 0.000 0.635 15 V HN -0.271 7.838 8.190 -0.006 0.077 0.445 16 N N -0.918 117.777 118.700 -0.008 0.000 2.376 16 N HA 0.060 4.795 4.740 -0.008 0.000 0.249 16 N C -1.613 173.891 175.510 -0.010 0.000 1.140 16 N CA 0.005 53.051 53.050 -0.008 0.000 0.870 16 N CB 0.070 38.553 38.487 -0.006 0.000 1.124 16 N HN -0.063 8.313 8.380 -0.006 0.000 0.505 17 A N -0.261 122.551 122.820 -0.013 0.000 2.513 17 A HA 0.055 4.366 4.320 -0.014 0.000 0.296 17 A C -2.321 175.252 177.584 -0.019 0.000 1.052 17 A CA -0.185 51.843 52.037 -0.015 0.000 0.714 17 A CB 2.559 21.550 19.000 -0.016 0.000 1.279 17 A HN -0.782 7.167 8.150 -0.013 0.193 0.397 18 D N 1.533 121.922 120.400 -0.019 0.000 2.373 18 D HA 0.122 4.748 4.640 -0.024 0.000 0.227 18 D C -0.800 175.486 176.300 -0.023 0.000 1.091 18 D CA -0.216 53.772 54.000 -0.021 0.000 0.840 18 D CB 0.355 41.143 40.800 -0.019 0.000 1.060 18 D HN 0.138 8.498 8.370 -0.017 0.000 0.502 19 K N 4.061 124.445 120.400 -0.027 0.000 2.477 19 K HA 0.471 4.775 4.320 -0.026 0.000 0.255 19 K C -2.480 174.102 176.600 -0.031 0.000 0.952 19 K CA -2.902 53.367 56.287 -0.030 0.000 0.826 19 K CB 2.710 35.188 32.500 -0.037 0.000 1.331 19 K HN 0.000 8.233 8.250 -0.029 0.000 0.437 20 P HA 0.088 4.498 4.420 -0.017 0.000 0.276 20 P C -1.192 176.091 177.300 -0.028 0.000 1.264 20 P CA -0.444 62.642 63.100 -0.022 0.000 0.769 20 P CB 0.417 32.107 31.700 -0.016 0.000 0.840 21 c N 3.209 121.801 118.600 -0.014 0.000 2.345 21 c HA -0.042 4.493 4.570 -0.058 0.000 0.349 21 c C 0.098 174.207 174.090 0.032 0.000 1.130 21 c CA 1.002 57.328 56.329 -0.006 0.000 1.574 21 c CB -1.961 40.574 42.510 0.042 0.000 2.108 21 c HN 0.383 8.608 8.230 -0.008 0.000 0.516 22 c N 5.224 123.812 118.600 -0.019 0.000 2.741 22 c HA -0.201 4.392 4.570 0.039 0.000 0.403 22 c C -0.383 173.789 174.090 0.137 0.000 1.282 22 c CA 1.521 57.863 56.329 0.022 0.000 2.053 22 c CB 0.607 43.100 42.510 -0.029 0.000 2.731 22 c HN -0.102 8.175 8.230 -0.075 -0.093 0.680 23 S N 2.692 118.496 115.700 0.172 0.000 2.722 23 S HA 0.055 4.809 4.470 0.474 0.000 0.292 23 S C -1.220 173.533 174.600 0.257 0.000 1.135 23 S CA -0.281 58.085 58.200 0.277 0.000 1.003 23 S CB 1.775 65.076 63.200 0.170 0.000 1.067 23 S HN 0.118 8.495 8.310 0.111 0.000 0.546 24 K N 2.042 122.616 120.400 0.289 0.000 2.675 24 K HA 0.330 4.751 4.320 0.169 0.000 0.224 24 K C -1.457 175.228 176.600 0.142 0.000 1.003 24 K CA -0.448 55.974 56.287 0.226 0.000 1.034 24 K CB 1.918 34.627 32.500 0.349 0.000 1.218 24 K HN 0.867 9.185 8.250 0.285 0.102 0.507 25 T N -0.236 114.377 114.554 0.098 0.000 2.902 25 T HA 0.102 4.497 4.350 0.074 0.000 0.283 25 T C -0.076 174.655 174.700 0.052 0.000 1.009 25 T CA -1.108 61.035 62.100 0.072 0.000 1.051 25 T CB 1.322 70.227 68.868 0.062 0.000 0.999 25 T HN -0.073 8.223 8.240 0.093 0.000 0.474 26 V N 3.879 123.826 119.914 0.055 0.000 2.439 26 V HA 0.078 4.176 4.120 -0.036 0.000 0.282 26 V C 0.111 176.184 176.094 -0.037 0.000 1.039 26 V CA -0.600 61.698 62.300 -0.004 0.000 0.913 26 V CB 0.802 32.643 31.823 0.029 0.000 0.983 26 V HN 0.215 8.454 8.190 0.082 0.000 0.460 27 R N 6.940 127.365 120.500 -0.124 0.000 2.605 27 R HA -0.024 4.303 4.340 -0.023 0.000 0.271 27 R C -0.748 175.449 176.300 -0.172 0.000 1.418 27 R CA 0.258 56.297 56.100 -0.101 0.000 1.102 27 R CB -1.423 28.821 30.300 -0.093 0.000 1.131 27 R HN 0.384 8.569 8.270 -0.142 0.000 0.554 28 Y N 1.254 121.561 120.300 0.011 0.000 2.549 28 Y HA 0.254 4.809 4.550 0.008 0.000 0.339 28 Y C 1.242 177.146 175.900 0.006 0.000 1.053 28 Y CA -0.427 57.677 58.100 0.008 0.000 1.105 28 Y CB 1.600 40.063 38.460 0.006 0.000 1.258 28 Y HN -0.367 7.973 8.280 0.129 0.017 0.478 29 G N 0.353 109.306 108.800 0.255 0.000 2.486 29 G HA2 -0.083 3.935 3.960 0.096 0.000 0.210 29 G HA3 -0.083 3.939 3.960 0.103 0.000 0.210 29 G C -0.523 174.420 174.900 0.072 0.000 1.168 29 G CA 0.502 45.675 45.100 0.121 0.000 0.820 29 G HN 0.175 8.687 8.290 0.370 0.000 0.544 30 D N -0.464 119.960 120.400 0.039 0.000 2.277 30 D HA 0.164 4.802 4.640 -0.003 0.000 0.250 30 D C -0.689 175.579 176.300 -0.053 0.000 1.032 30 D CA -0.424 53.565 54.000 -0.019 0.000 0.947 30 D CB 1.125 41.897 40.800 -0.047 0.000 1.159 30 D HN -0.450 7.952 8.370 0.053 0.000 0.460 31 S N -1.504 114.168 115.700 -0.047 0.000 3.769 31 S HA -0.238 4.208 4.470 -0.041 0.000 0.656 31 S C -1.190 173.398 174.600 -0.019 0.000 1.960 31 S CA 1.076 59.245 58.200 -0.053 0.000 2.104 31 S CB 0.591 63.728 63.200 -0.105 0.000 0.328 31 S HN 0.070 8.359 8.310 -0.035 0.000 1.640 32 K N 0.603 120.994 120.400 -0.016 0.000 2.664 32 K HA 0.091 4.432 4.320 0.034 0.000 0.234 32 K C -1.211 175.395 176.600 0.009 0.000 0.980 32 K CA -0.170 56.123 56.287 0.010 0.000 0.996 32 K CB 0.376 32.880 32.500 0.006 0.000 1.190 32 K HN 0.049 8.280 8.250 -0.031 0.000 0.479 33 N N 5.271 123.994 118.700 0.038 0.000 3.112 33 N HA 0.139 4.884 4.740 0.008 0.000 0.270 33 N C -1.098 174.447 175.510 0.058 0.000 1.385 33 N CA -0.744 52.330 53.050 0.039 0.000 0.986 33 N CB -0.008 38.510 38.487 0.051 0.000 1.261 33 N HN 0.344 8.768 8.380 0.072 0.000 0.495 34 V N -2.357 117.577 119.914 0.032 0.000 2.481 34 V HA 0.255 4.407 4.120 0.054 0.000 0.286 34 V C -1.010 175.088 176.094 0.006 0.000 1.042 34 V CA -1.028 61.292 62.300 0.034 0.000 0.928 34 V CB 0.836 32.680 31.823 0.034 0.000 0.986 34 V HN -0.378 7.822 8.190 0.016 0.000 0.462 35 R N 6.728 127.236 120.500 0.012 0.000 2.246 35 R HA 0.313 4.594 4.340 -0.099 0.000 0.332 35 R C -0.898 175.365 176.300 -0.060 0.000 0.974 35 R CA -0.824 55.243 56.100 -0.056 0.000 0.837 35 R CB 1.542 31.820 30.300 -0.038 0.000 1.145 35 R HN -0.069 8.228 8.270 0.045 0.000 0.467 36 K N 4.118 124.450 120.400 -0.113 0.000 2.520 36 K HA 0.282 4.663 4.320 0.101 0.000 0.256 36 K C -1.086 175.384 176.600 -0.217 0.000 1.033 36 K CA -1.840 54.440 56.287 -0.012 0.000 1.007 36 K CB 2.340 34.897 32.500 0.093 0.000 1.330 36 K HN 0.791 8.879 8.250 -0.128 0.086 0.507 37 F N -4.333 115.685 119.950 0.114 0.000 2.670 37 F HA 0.156 4.915 4.527 0.089 -0.179 0.332 37 F C -1.335 174.440 175.800 -0.042 0.000 1.179 37 F CA -0.262 57.772 58.000 0.058 0.000 1.076 37 F CB 3.481 42.506 39.000 0.042 0.000 1.322 37 F HN 0.055 8.479 8.300 0.206 0.000 0.515 38 I N -1.532 119.044 120.570 0.009 0.000 2.934 38 I HA 0.558 4.659 4.170 -0.114 0.000 0.306 38 I C -2.255 173.763 176.117 -0.165 0.000 1.110 38 I CA -2.677 58.498 61.300 -0.208 0.000 1.019 38 I CB 3.232 40.830 38.000 -0.670 0.000 1.227 38 I HN 0.490 8.717 8.210 0.028 0.000 0.434 39 c N 2.931 121.440 118.600 -0.152 0.000 2.227 39 c HA 0.183 4.853 4.570 -0.084 -0.151 0.333 39 c C -0.280 173.732 174.090 -0.130 0.000 1.145 39 c CA -0.113 56.152 56.329 -0.108 0.000 1.643 39 c CB -1.938 40.529 42.510 -0.072 0.000 2.185 39 c HN 0.232 8.368 8.230 -0.156 0.000 0.497 40 D N 6.247 126.574 120.400 -0.121 0.000 2.225 40 D HA 0.119 4.692 4.640 -0.113 0.000 0.248 40 D C -0.520 175.749 176.300 -0.052 0.000 1.096 40 D CA -0.274 53.669 54.000 -0.096 0.000 0.863 40 D CB 2.597 43.352 40.800 -0.075 0.000 1.156 40 D HN 0.156 8.459 8.370 -0.112 0.000 0.450 41 R N 3.730 124.206 120.500 -0.040 0.000 2.552 41 R HA 0.100 4.507 4.340 -0.020 -0.079 0.314 41 R C -0.508 175.786 176.300 -0.010 0.000 1.041 41 R CA 0.119 56.206 56.100 -0.022 0.000 1.076 41 R CB 0.567 30.853 30.300 -0.022 0.000 1.290 41 R HN 0.339 8.582 8.270 -0.046 0.000 0.563 42 D N -1.183 119.213 120.400 -0.006 0.000 2.201 42 D HA 0.033 4.676 4.640 0.005 0.000 0.209 42 D C 0.913 177.220 176.300 0.011 0.000 0.961 42 D CA 1.820 55.823 54.000 0.005 0.000 0.861 42 D CB 0.109 40.916 40.800 0.013 0.000 0.997 42 D HN -0.150 8.128 8.370 -0.012 0.085 0.486 43 G N -0.807 108.001 108.800 0.013 0.000 2.518 43 G HA2 -0.127 3.848 3.960 0.025 0.000 0.213 43 G HA3 -0.127 3.850 3.960 0.029 0.000 0.213 43 G C -0.522 174.390 174.900 0.021 0.000 1.226 43 G CA 0.675 45.788 45.100 0.023 0.000 0.822 43 G HN 0.269 8.563 8.290 0.007 0.000 0.546 44 E N -1.659 118.552 120.200 0.018 0.000 3.303 44 E HA 0.019 4.378 4.350 0.014 0.000 0.142 44 E C -1.050 175.557 176.600 0.011 0.000 0.921 44 E CA -0.741 55.670 56.400 0.018 0.000 1.460 44 E CB -0.236 29.482 29.700 0.029 0.000 1.036 44 E HN -0.182 8.187 8.360 0.014 0.000 0.407 45 G N 0.951 109.751 108.800 -0.000 0.000 2.367 45 G HA2 -0.332 3.764 3.960 -0.019 0.000 0.295 45 G HA3 -0.332 3.623 3.960 -0.008 0.000 0.295 45 G C -1.412 173.483 174.900 -0.008 0.000 1.019 45 G CA 0.983 46.078 45.100 -0.009 0.000 1.224 45 G HN -0.039 8.250 8.290 -0.002 0.000 0.510 46 V N -1.609 118.296 119.914 -0.015 0.000 2.962 46 V HA 0.635 4.927 4.120 -0.004 -0.174 0.313 46 V C -1.615 174.450 176.094 -0.048 0.000 1.099 46 V CA -3.140 59.151 62.300 -0.014 0.000 0.971 46 V CB 3.919 35.751 31.823 0.015 0.000 1.028 46 V HN -0.285 7.891 8.190 -0.023 0.000 0.430 47 c N 5.980 124.558 118.600 -0.036 0.000 2.227 47 c HA 0.570 5.345 4.570 -0.034 -0.226 0.333 47 c C -0.813 173.277 174.090 0.001 0.000 1.145 47 c CA -1.596 54.723 56.329 -0.018 0.000 1.643 47 c CB -1.756 40.747 42.510 -0.012 0.000 2.185 47 c HN 0.793 8.945 8.230 -0.016 0.069 0.497 48 V N 4.420 124.298 119.914 -0.061 0.000 2.975 48 V HA 0.702 4.596 4.120 -0.377 0.000 0.318 48 V C -2.764 173.365 176.094 0.058 0.000 1.077 48 V CA -4.744 57.434 62.300 -0.204 0.000 1.000 48 V CB 0.552 32.097 31.823 -0.464 0.000 1.066 48 V HN 0.171 8.318 8.190 -0.072 0.000 0.452 49 P HA 0.073 3.525 4.420 -1.979 -0.219 0.269 49 P C -1.325 175.898 177.300 -0.129 0.000 1.205 49 P CA 0.947 63.610 63.100 -0.729 0.000 0.780 49 P CB 0.330 31.755 31.700 -0.458 0.000 0.858 50 F N -0.971 118.728 119.950 -0.418 0.000 3.169 50 F HA 0.134 4.564 4.527 -0.162 0.000 0.325 50 F C -1.356 174.349 175.800 -0.158 0.000 1.175 50 F CA -0.534 57.345 58.000 -0.202 0.000 0.887 50 F CB 3.695 42.622 39.000 -0.122 0.000 1.457 50 F HN -0.346 7.627 8.300 -0.392 0.093 0.496 51 D N -2.349 117.963 120.400 -0.148 0.000 2.574 51 D HA 0.096 4.719 4.640 -0.028 0.000 0.166 51 D C -1.377 174.912 176.300 -0.018 0.000 1.445 51 D CA -0.290 53.652 54.000 -0.097 0.000 1.453 51 D CB 2.300 42.993 40.800 -0.178 0.000 1.814 51 D HN 0.001 8.127 8.370 -0.406 0.000 0.327 52 G N 0.000 108.735 108.800 -0.108 0.000 5.446 52 G HA2 0.000 nan 3.960 nan 0.000 0.244 52 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 52 G CA 0.000 45.105 45.100 0.008 0.000 0.502 52 G HN 0.000 8.093 8.290 -0.329 0.000 0.925