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 3k2t_1_A DATA FIRST_RESID 1 DATA SEQUENCE EIVRTKQXXX KPMDSEEAVL QMNLLGHSFY VYTDAETNGT NIVYSRKDGK DATA SEQUENCE YGLIET 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.592 176.600 -0.014 0.000 1.382 1 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 1 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 2 I N 0.956 121.528 120.570 0.002 0.000 2.785 2 I HA 0.125 4.279 4.170 -0.026 0.000 0.277 2 I C -1.145 174.998 176.117 0.043 0.000 1.591 2 I CA -0.474 60.836 61.300 0.018 0.000 1.150 2 I CB 1.637 39.645 38.000 0.013 0.000 1.550 2 I HN -0.164 nan 8.210 nan 0.000 0.414 3 V N 4.604 124.542 119.914 0.041 0.000 3.001 3 V HA 0.674 4.778 4.120 -0.026 0.000 0.314 3 V C 0.794 176.909 176.094 0.035 0.000 1.099 3 V CA -0.161 62.170 62.300 0.051 0.000 0.989 3 V CB 1.688 33.541 31.823 0.050 0.000 1.040 3 V HN 0.813 nan 8.190 nan 0.000 0.434 4 R N 0.668 121.187 120.500 0.032 0.000 2.040 4 R HA 0.522 4.847 4.340 -0.026 0.000 0.219 4 R C 0.872 177.182 176.300 0.017 0.000 1.216 4 R CA 1.362 57.475 56.100 0.022 0.000 0.952 4 R CB -0.452 29.859 30.300 0.018 0.000 0.833 4 R HN 1.028 nan 8.270 nan 0.000 0.456 5 T N -1.680 112.882 114.554 0.013 0.000 3.987 5 T HA 0.454 4.789 4.350 -0.026 0.000 0.439 5 T C -1.434 173.270 174.700 0.007 0.000 1.283 5 T CA 0.311 62.417 62.100 0.011 0.000 1.095 5 T CB 0.149 69.022 68.868 0.009 0.000 1.338 5 T HN 0.952 nan 8.240 nan 0.000 0.448 6 K N 3.009 123.414 120.400 0.007 0.000 2.368 6 K HA 0.712 5.016 4.320 -0.026 0.000 0.282 6 K C 0.494 177.096 176.600 0.002 0.000 1.035 6 K CA 0.658 56.947 56.287 0.003 0.000 0.973 6 K CB 0.449 32.951 32.500 0.004 0.000 0.957 6 K HN 1.383 nan 8.250 nan 0.000 0.474 12 P HA 0.628 nan 4.420 nan 0.000 0.275 12 P C -0.407 176.970 177.300 0.128 0.000 1.228 12 P CA -0.284 62.891 63.100 0.124 0.000 0.786 12 P CB 0.523 32.274 31.700 0.085 0.000 0.927 13 M N 0.054 119.771 119.600 0.196 0.000 2.755 13 M HA 0.524 4.988 4.480 -0.026 0.000 0.273 13 M C -1.278 175.124 176.300 0.170 0.000 1.278 13 M CA -1.009 54.361 55.300 0.118 0.000 0.819 13 M CB 1.947 34.563 32.600 0.027 0.000 1.694 13 M HN 0.208 nan 8.290 nan 0.000 0.460 14 D N 0.061 120.499 120.400 0.064 0.000 2.437 14 D HA 0.498 5.123 4.640 -0.026 0.000 0.259 14 D C 0.917 177.207 176.300 -0.017 0.000 1.118 14 D CA -0.140 53.913 54.000 0.088 0.000 1.017 14 D CB 1.176 42.001 40.800 0.041 0.000 1.120 14 D HN 0.776 nan 8.370 nan 0.000 0.541 15 S N -0.255 115.473 115.700 0.047 0.000 2.368 15 S HA -0.400 4.054 4.470 -0.026 0.000 0.226 15 S C 1.733 176.226 174.600 -0.178 0.000 1.044 15 S CA 1.607 59.789 58.200 -0.031 0.000 1.062 15 S CB -0.879 62.349 63.200 0.047 0.000 0.931 15 S HN 0.720 nan 8.310 nan 0.000 0.440 16 E N 1.263 121.383 120.200 -0.133 0.000 2.160 16 E HA -0.208 4.126 4.350 -0.026 0.000 0.195 16 E C 2.021 178.492 176.600 -0.215 0.000 0.991 16 E CA 1.352 57.653 56.400 -0.166 0.000 0.810 16 E CB -0.152 29.489 29.700 -0.100 0.000 0.742 16 E HN 0.767 nan 8.360 nan 0.000 0.466 17 E N -0.292 119.784 120.200 -0.207 0.000 2.152 17 E HA -0.090 4.245 4.350 -0.026 0.000 0.192 17 E C 1.883 178.274 176.600 -0.349 0.000 0.983 17 E CA 0.814 57.080 56.400 -0.224 0.000 0.818 17 E CB -0.012 29.596 29.700 -0.154 0.000 0.758 17 E HN 0.344 nan 8.360 nan 0.000 0.467 18 A N 0.597 123.128 122.820 -0.482 0.000 1.930 18 A HA -0.126 4.178 4.320 -0.026 0.000 0.217 18 A C 2.416 179.627 177.584 -0.621 0.000 1.175 18 A CA 0.955 52.591 52.037 -0.668 0.000 0.627 18 A CB -0.572 17.785 19.000 -1.071 0.000 0.815 18 A HN 0.130 nan 8.150 nan 0.000 0.443 19 V N -0.178 119.444 119.914 -0.487 0.000 2.343 19 V HA -0.238 3.866 4.120 -0.026 0.000 0.247 19 V C 2.512 178.351 176.094 -0.425 0.000 1.051 19 V CA 2.021 64.019 62.300 -0.504 0.000 1.036 19 V CB -0.698 30.721 31.823 -0.674 0.000 0.654 19 V HN 0.632 nan 8.190 nan 0.000 0.451 20 L N 0.006 121.011 121.223 -0.363 0.000 2.046 20 L HA -0.176 4.148 4.340 -0.026 0.000 0.208 20 L C 2.468 179.146 176.870 -0.319 0.000 1.077 20 L CA 1.941 56.616 54.840 -0.275 0.000 0.747 20 L CB -0.760 41.171 42.059 -0.214 0.000 0.896 20 L HN 0.271 nan 8.230 nan 0.000 0.432 21 Q N -0.794 118.728 119.800 -0.462 0.000 2.119 21 Q HA -0.225 4.099 4.340 -0.026 0.000 0.201 21 Q C 2.276 177.904 176.000 -0.620 0.000 0.972 21 Q CA 2.050 57.519 55.803 -0.558 0.000 0.847 21 Q CB -0.573 27.686 28.738 -0.798 0.000 0.903 21 Q HN 0.661 nan 8.270 nan 0.000 0.433 22 M N 0.864 120.041 119.600 -0.705 0.000 2.108 22 M HA -0.192 4.272 4.480 -0.026 0.000 0.261 22 M C 1.203 177.379 176.300 -0.205 0.000 1.066 22 M CA 1.489 56.572 55.300 -0.362 0.000 1.107 22 M CB 0.043 32.529 32.600 -0.190 0.000 1.356 22 M HN 0.087 nan 8.290 nan 0.000 0.406 23 N N 0.426 119.010 118.700 -0.193 0.000 2.250 23 N HA -0.038 4.686 4.740 -0.026 0.000 0.181 23 N C 1.789 177.217 175.510 -0.138 0.000 1.017 23 N CA 1.144 54.126 53.050 -0.113 0.000 0.866 23 N CB -0.405 38.043 38.487 -0.066 0.000 0.985 23 N HN 0.413 nan 8.380 nan 0.000 0.429 24 L N 0.759 121.879 121.223 -0.173 0.000 2.079 24 L HA -0.109 4.215 4.340 -0.026 0.000 0.210 24 L C 1.981 178.748 176.870 -0.171 0.000 1.081 24 L CA 0.965 55.716 54.840 -0.149 0.000 0.752 24 L CB -0.315 41.655 42.059 -0.149 0.000 0.896 24 L HN 0.115 nan 8.230 nan 0.000 0.433 25 L N -0.907 120.160 121.223 -0.260 0.000 2.418 25 L HA 0.130 4.454 4.340 -0.026 0.000 0.218 25 L C 1.384 177.993 176.870 -0.435 0.000 1.125 25 L CA 0.552 55.152 54.840 -0.400 0.000 0.835 25 L CB -0.446 41.230 42.059 -0.639 0.000 0.953 25 L HN 0.453 nan 8.230 nan 0.000 0.454 26 G N -0.005 108.630 108.800 -0.275 0.000 2.182 26 G HA2 -0.213 3.731 3.960 -0.026 0.000 0.248 26 G HA3 -0.213 3.731 3.960 -0.026 0.000 0.248 26 G C -0.084 174.822 174.900 0.011 0.000 1.042 26 G CA -0.269 44.765 45.100 -0.109 0.000 0.775 26 G HN 0.336 nan 8.290 nan 0.000 0.501 27 H N -0.145 118.921 119.070 -0.007 0.000 2.508 27 H HA 0.620 5.160 4.556 -0.027 0.000 0.344 27 H C 1.673 177.028 175.328 0.044 0.000 1.192 27 H CA -0.418 55.617 56.048 -0.022 0.000 1.290 27 H CB 1.641 31.342 29.762 -0.101 0.000 1.571 27 H HN 0.260 nan 8.280 nan 0.000 0.555 28 S N 0.522 116.353 115.700 0.220 0.000 2.501 28 S HA 0.111 4.565 4.470 -0.026 0.000 0.220 28 S C 0.267 175.144 174.600 0.461 0.000 0.997 28 S CA -0.050 58.334 58.200 0.306 0.000 0.919 28 S CB -0.218 63.174 63.200 0.319 0.000 0.778 28 S HN 0.489 nan 8.310 nan 0.000 0.523 29 F N -1.608 118.501 119.950 0.265 0.000 2.668 29 F HA 0.770 5.277 4.527 -0.033 0.000 0.309 29 F C -1.507 174.498 175.800 0.342 0.000 1.117 29 F CA -1.903 56.277 58.000 0.300 0.000 0.951 29 F CB 0.981 40.107 39.000 0.211 0.000 1.323 29 F HN -0.054 nan 8.300 nan 0.000 0.451 30 Y N 2.331 122.797 120.300 0.277 0.000 2.396 30 Y HA 0.666 5.205 4.550 -0.018 0.000 0.332 30 Y C -1.807 174.296 175.900 0.339 0.000 1.034 30 Y CA -1.103 57.092 58.100 0.157 0.000 1.057 30 Y CB 1.978 40.488 38.460 0.082 0.000 1.220 30 Y HN 0.728 nan 8.280 nan 0.000 0.440 31 V N 7.958 127.852 119.914 -0.033 0.000 2.465 31 V HA 0.437 4.541 4.120 -0.026 0.000 0.279 31 V C -0.750 175.326 176.094 -0.030 0.000 1.045 31 V CA -0.267 62.066 62.300 0.054 0.000 0.938 31 V CB 0.372 32.207 31.823 0.021 0.000 0.986 31 V HN 0.757 nan 8.190 nan 0.000 0.467 32 Y N 1.315 121.580 120.300 -0.058 0.000 2.764 32 Y HA 0.728 5.278 4.550 0.001 0.000 0.331 32 Y C -0.525 175.390 175.900 0.024 0.000 1.280 32 Y CA -1.164 56.924 58.100 -0.020 0.000 1.065 32 Y CB 1.513 40.053 38.460 0.133 0.000 1.319 32 Y HN 0.316 nan 8.280 nan 0.000 0.453 33 T N 1.765 116.334 114.554 0.025 0.000 2.795 33 T HA 0.245 4.579 4.350 -0.026 0.000 0.282 33 T C -1.087 173.619 174.700 0.010 0.000 0.980 33 T CA -0.371 61.685 62.100 -0.074 0.000 1.012 33 T CB 1.069 69.946 68.868 0.015 0.000 0.936 33 T HN 0.672 nan 8.240 nan 0.000 0.457 34 D N 1.278 121.617 120.400 -0.102 0.000 2.339 34 D HA 0.494 5.118 4.640 -0.026 0.000 0.245 34 D C 1.097 177.447 176.300 0.083 0.000 1.115 34 D CA -0.185 53.845 54.000 0.050 0.000 0.917 34 D CB 0.905 41.697 40.800 -0.013 0.000 1.192 34 D HN 0.462 nan 8.370 nan 0.000 0.428 35 A N 2.986 125.873 122.820 0.112 0.000 1.821 35 A HA -0.155 4.149 4.320 -0.026 0.000 0.215 35 A C 1.846 179.458 177.584 0.046 0.000 1.214 35 A CA 1.508 53.590 52.037 0.075 0.000 0.608 35 A CB -0.834 18.208 19.000 0.071 0.000 0.862 35 A HN 0.792 nan 8.150 nan 0.000 0.448 36 E N 0.529 120.754 120.200 0.041 0.000 2.152 36 E HA -0.155 4.180 4.350 -0.026 0.000 0.192 36 E C 1.866 178.477 176.600 0.019 0.000 0.983 36 E CA 2.046 58.462 56.400 0.027 0.000 0.818 36 E CB -1.343 28.372 29.700 0.025 0.000 0.758 36 E HN 0.636 nan 8.360 nan 0.000 0.467 37 T N -1.763 112.801 114.554 0.016 0.000 2.978 37 T HA -0.027 4.307 4.350 -0.026 0.000 0.262 37 T C 1.072 175.770 174.700 -0.003 0.000 1.063 37 T CA 0.861 62.963 62.100 0.004 0.000 1.140 37 T CB -0.412 68.454 68.868 -0.003 0.000 0.886 37 T HN 0.255 nan 8.240 nan 0.000 0.470 38 N N 0.571 119.269 118.700 -0.003 0.000 2.850 38 N HA -0.101 4.623 4.740 -0.026 0.000 0.249 38 N C 0.118 175.610 175.510 -0.030 0.000 1.060 38 N CA 0.921 53.967 53.050 -0.008 0.000 0.825 38 N CB -1.435 37.051 38.487 -0.001 0.000 1.132 38 N HN 0.868 nan 8.380 nan 0.000 0.564 39 G N -1.282 107.488 108.800 -0.049 0.000 2.437 39 G HA2 0.525 4.469 3.960 -0.026 0.000 0.319 39 G HA3 0.525 4.469 3.960 -0.026 0.000 0.319 39 G C -0.384 174.437 174.900 -0.130 0.000 1.158 39 G CA -0.112 44.946 45.100 -0.070 0.000 0.899 39 G HN 0.174 nan 8.290 nan 0.000 0.502 40 T N 2.459 116.938 114.554 -0.126 0.000 2.769 40 T HA 0.226 4.560 4.350 -0.026 0.000 0.293 40 T C 0.131 174.692 174.700 -0.232 0.000 0.931 40 T CA -0.053 61.940 62.100 -0.178 0.000 1.139 40 T CB 0.169 68.974 68.868 -0.106 0.000 0.881 40 T HN 0.399 nan 8.240 nan 0.000 0.532 41 N N 2.074 120.499 118.700 -0.459 0.000 2.457 41 N HA 0.696 5.421 4.740 -0.026 0.000 0.290 41 N C -0.997 174.398 175.510 -0.192 0.000 1.232 41 N CA -0.889 51.931 53.050 -0.385 0.000 0.852 41 N CB 1.385 39.561 38.487 -0.517 0.000 1.313 41 N HN 0.341 nan 8.380 nan 0.000 0.522 42 I N 0.495 121.134 120.570 0.114 0.000 2.500 42 I HA 0.247 4.401 4.170 -0.026 0.000 0.286 42 I C -0.463 175.944 176.117 0.483 0.000 1.063 42 I CA -0.869 60.628 61.300 0.329 0.000 1.062 42 I CB 1.604 39.736 38.000 0.219 0.000 1.223 42 I HN 0.222 nan 8.210 nan 0.000 0.435 43 V N 4.528 124.777 119.914 0.557 0.000 2.612 43 V HA 0.847 4.951 4.120 -0.026 0.000 0.301 43 V C -0.849 175.548 176.094 0.504 0.000 1.046 43 V CA -0.597 61.947 62.300 0.406 0.000 0.946 43 V CB 1.264 33.191 31.823 0.174 0.000 1.003 43 V HN 0.742 nan 8.190 nan 0.000 0.459 44 Y N 0.425 120.885 120.300 0.266 0.000 2.656 44 Y HA 0.789 5.322 4.550 -0.028 0.000 0.334 44 Y C -0.419 175.677 175.900 0.326 0.000 1.179 44 Y CA -1.094 57.189 58.100 0.304 0.000 1.050 44 Y CB 0.943 39.571 38.460 0.280 0.000 1.308 44 Y HN 0.551 nan 8.280 nan 0.000 0.456 45 S N 2.202 118.125 115.700 0.371 0.000 2.537 45 S HA 0.530 4.985 4.470 -0.026 0.000 0.275 45 S C -0.255 174.456 174.600 0.185 0.000 1.272 45 S CA -0.880 57.445 58.200 0.208 0.000 1.050 45 S CB 0.580 63.898 63.200 0.197 0.000 0.961 45 S HN 0.566 nan 8.310 nan 0.000 0.496 46 R N 1.123 121.632 120.500 0.016 0.000 2.607 46 R HA 0.352 4.676 4.340 -0.026 0.000 0.261 46 R C 1.133 177.455 176.300 0.036 0.000 1.051 46 R CA -0.833 55.313 56.100 0.076 0.000 1.110 46 R CB 0.684 30.987 30.300 0.004 0.000 1.158 46 R HN 0.566 nan 8.270 nan 0.000 0.543 47 K N 0.923 121.353 120.400 0.051 0.000 2.097 47 K HA -0.128 4.176 4.320 -0.026 0.000 0.205 47 K C 1.005 177.601 176.600 -0.007 0.000 1.050 47 K CA 1.585 57.888 56.287 0.026 0.000 0.938 47 K CB -0.002 32.517 32.500 0.033 0.000 0.718 47 K HN 0.632 nan 8.250 nan 0.000 0.442 48 D N -0.418 119.971 120.400 -0.018 0.000 2.371 48 D HA -0.046 4.578 4.640 -0.026 0.000 0.234 48 D C 1.112 177.369 176.300 -0.072 0.000 1.049 48 D CA 1.013 54.991 54.000 -0.035 0.000 0.907 48 D CB 0.093 40.877 40.800 -0.027 0.000 0.891 48 D HN 0.368 nan 8.370 nan 0.000 0.531 49 G N 0.139 108.878 108.800 -0.101 0.000 2.241 49 G HA2 -0.304 3.640 3.960 -0.026 0.000 0.244 49 G HA3 -0.304 3.640 3.960 -0.026 0.000 0.244 49 G C 0.386 175.096 174.900 -0.317 0.000 0.998 49 G CA 0.244 45.239 45.100 -0.175 0.000 0.621 49 G HN 0.483 nan 8.290 nan 0.000 0.519 50 K N -0.365 119.883 120.400 -0.253 0.000 2.120 50 K HA 0.560 4.864 4.320 -0.026 0.000 0.245 50 K C -0.288 176.081 176.600 -0.385 0.000 1.024 50 K CA -0.393 55.714 56.287 -0.300 0.000 0.906 50 K CB 0.469 32.886 32.500 -0.138 0.000 1.051 50 K HN 0.168 nan 8.250 nan 0.000 0.491 51 Y N -0.813 119.413 120.300 -0.123 0.000 2.453 51 Y HA 0.494 5.029 4.550 -0.025 0.000 0.326 51 Y C 0.755 176.467 175.900 -0.313 0.000 1.186 51 Y CA -0.565 57.406 58.100 -0.214 0.000 1.200 51 Y CB 1.885 40.258 38.460 -0.144 0.000 1.247 51 Y HN 0.658 nan 8.280 nan 0.000 0.482 52 G N 1.144 109.673 108.800 -0.451 0.000 2.574 52 G HA2 0.665 4.610 3.960 -0.026 0.000 0.299 52 G HA3 0.665 4.610 3.960 -0.026 0.000 0.299 52 G C -2.245 172.480 174.900 -0.293 0.000 1.298 52 G CA -0.834 43.948 45.100 -0.530 0.000 0.952 52 G HN 0.656 nan 8.290 nan 0.000 0.477 53 L N 0.764 122.034 121.223 0.078 0.000 2.464 53 L HA 0.713 5.038 4.340 -0.026 0.000 0.266 53 L C -1.184 175.841 176.870 0.259 0.000 0.965 53 L CA -0.978 53.996 54.840 0.224 0.000 0.833 53 L CB 1.891 44.044 42.059 0.157 0.000 1.296 53 L HN 0.444 nan 8.230 nan 0.000 0.405 54 I N 3.256 123.983 120.570 0.262 0.000 2.493 54 I HA 0.423 4.577 4.170 -0.026 0.000 0.298 54 I C -0.461 175.702 176.117 0.076 0.000 0.998 54 I CA -0.610 60.779 61.300 0.149 0.000 1.137 54 I CB 2.079 40.140 38.000 0.102 0.000 1.310 54 I HN 0.610 nan 8.210 nan 0.000 0.445 55 E N 3.273 123.495 120.200 0.037 0.000 2.212 55 E HA 0.603 4.938 4.350 -0.026 0.000 0.270 55 E C -0.712 175.875 176.600 -0.021 0.000 0.956 55 E CA -0.570 55.829 56.400 -0.002 0.000 0.825 55 E CB 1.785 31.489 29.700 0.007 0.000 1.167 55 E HN 0.643 nan 8.360 nan 0.000 0.400 56 T N 0.000 114.527 114.554 -0.045 0.000 0.000 56 T HA 0.000 4.334 4.350 -0.026 0.000 0.000 56 T CA 0.000 62.074 62.100 -0.044 0.000 0.000 56 T CB 0.000 68.851 68.868 -0.028 0.000 0.000 56 T HN 0.000 nan 8.240 nan 0.000 0.000