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 3kcr_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.904 174.900 0.007 0.000 0.946 3 G CA 0.000 45.105 45.100 0.008 0.000 0.502 4 I N 0.622 121.197 120.570 0.007 0.000 5.549 4 I HA 0.060 4.230 4.170 0.000 0.000 0.284 4 I C -0.873 175.248 176.117 0.007 0.000 1.814 4 I CA -0.528 60.776 61.300 0.007 0.000 2.037 4 I CB -0.378 37.625 38.000 0.005 0.000 3.358 4 I HN 0.571 nan 8.210 nan 0.000 0.169 5 R N 2.703 123.207 120.500 0.007 0.000 2.733 5 R HA 0.563 4.903 4.340 0.000 0.000 0.272 5 R C -1.078 175.226 176.300 0.007 0.000 1.029 5 R CA -1.006 55.098 56.100 0.007 0.000 0.888 5 R CB 1.349 31.654 30.300 0.010 0.000 1.251 5 R HN 0.178 nan 8.270 nan 0.000 0.464 6 E N 1.855 122.059 120.200 0.006 0.000 2.266 6 E HA 0.296 4.646 4.350 0.000 0.000 0.277 6 E C -0.305 176.298 176.600 0.004 0.000 1.018 6 E CA -0.482 55.920 56.400 0.003 0.000 0.840 6 E CB 1.604 31.304 29.700 0.001 0.000 1.082 6 E HN 0.188 nan 8.360 nan 0.000 0.395 7 K N 1.786 122.187 120.400 0.001 0.000 2.168 7 K HA 0.492 4.812 4.320 0.000 0.000 0.258 7 K C 0.386 176.984 176.600 -0.004 0.000 1.010 7 K CA -0.285 56.003 56.287 0.002 0.000 0.929 7 K CB 0.681 33.181 32.500 -0.000 0.000 0.998 7 K HN 0.520 nan 8.250 nan 0.000 0.479 8 I N -2.037 118.535 120.570 0.002 0.000 2.918 8 I HA 0.468 4.638 4.170 0.000 0.000 0.301 8 I C -1.791 174.333 176.117 0.013 0.000 1.312 8 I CA -0.996 60.306 61.300 0.003 0.000 1.007 8 I CB 2.353 40.363 38.000 0.017 0.000 1.281 8 I HN 0.393 nan 8.210 nan 0.000 0.440 9 K N 5.446 125.846 120.400 0.001 0.000 2.581 9 K HA 0.551 4.871 4.320 0.000 0.000 0.249 9 K C -1.682 174.917 176.600 -0.002 0.000 0.966 9 K CA -0.603 55.699 56.287 0.025 0.000 0.811 9 K CB 2.707 35.170 32.500 -0.061 0.000 1.223 9 K HN 0.547 nan 8.250 nan 0.000 0.438 10 L N 3.919 125.157 121.223 0.024 0.000 2.265 10 L HA 0.360 4.700 4.340 0.000 0.000 0.289 10 L C 0.341 176.979 176.870 -0.388 0.000 1.033 10 L CA -1.160 53.635 54.840 -0.075 0.000 0.814 10 L CB 1.224 43.331 42.059 0.081 0.000 1.203 10 L HN 0.389 nan 8.230 nan 0.000 0.423 11 V N 0.435 120.155 119.914 -0.324 0.000 2.834 11 V HA 0.403 4.523 4.120 0.000 0.000 0.301 11 V C 0.653 176.383 176.094 -0.607 0.000 1.066 11 V CA -0.664 61.366 62.300 -0.449 0.000 1.052 11 V CB 1.284 32.942 31.823 -0.274 0.000 1.021 11 V HN 0.730 nan 8.190 nan 0.000 0.480 12 S N 2.635 117.914 115.700 -0.702 0.000 2.564 12 S HA 0.144 4.614 4.470 0.000 0.000 0.278 12 S C 1.633 175.851 174.600 -0.637 0.000 1.333 12 S CA 0.098 57.742 58.200 -0.927 0.000 1.048 12 S CB 1.194 64.182 63.200 -0.353 0.000 0.900 12 S HN 1.420 nan 8.310 nan 0.000 0.505 13 S N 3.070 118.359 115.700 -0.685 0.000 2.461 13 S HA -0.364 4.107 4.470 0.000 0.000 0.266 13 S C 1.687 176.143 174.600 -0.241 0.000 1.138 13 S CA 1.619 59.591 58.200 -0.380 0.000 1.146 13 S CB -0.919 62.098 63.200 -0.304 0.000 1.042 13 S HN 0.867 nan 8.310 nan 0.000 0.448 14 A N 1.871 124.568 122.820 -0.205 0.000 1.859 14 A HA 0.561 4.881 4.320 0.000 0.000 0.212 14 A C 1.556 179.070 177.584 -0.116 0.000 1.238 14 A CA 0.873 52.834 52.037 -0.127 0.000 0.613 14 A CB -1.154 17.794 19.000 -0.086 0.000 0.904 14 A HN 2.052 nan 8.150 nan 0.000 0.457 15 G N -2.614 106.120 108.800 -0.110 0.000 2.705 15 G HA2 0.323 4.283 3.960 0.000 0.000 0.686 15 G HA3 0.323 4.283 3.960 0.000 0.000 0.686 15 G C -0.329 174.578 174.900 0.012 0.000 1.285 15 G CA 0.147 45.207 45.100 -0.066 0.000 0.800 15 G HN 1.408 nan 8.290 nan 0.000 0.611 16 T N -0.716 113.888 114.554 0.084 0.000 2.739 16 T HA 0.697 5.047 4.350 0.000 0.000 0.303 16 T C 1.169 175.999 174.700 0.218 0.000 1.389 16 T CA 0.662 62.846 62.100 0.139 0.000 1.001 16 T CB 1.169 70.135 68.868 0.164 0.000 1.436 16 T HN 1.937 nan 8.240 nan 0.000 0.500 17 G N 0.426 109.356 108.800 0.217 0.000 3.284 17 G HA2 0.203 4.163 3.960 0.000 0.000 0.236 17 G HA3 0.203 4.163 3.960 0.000 0.000 0.236 17 G C 0.422 175.375 174.900 0.088 0.000 1.158 17 G CA -0.087 45.147 45.100 0.223 0.000 0.774 17 G HN 0.756 nan 8.290 nan 0.000 0.545 18 H N 0.022 119.139 119.070 0.078 0.000 2.871 18 H HA 0.133 4.689 4.556 0.000 0.000 0.355 18 H C -0.616 174.908 175.328 0.325 0.000 1.092 18 H CA 0.584 56.664 56.048 0.053 0.000 1.420 18 H CB 0.759 30.559 29.762 0.063 0.000 1.400 18 H HN -0.037 nan 8.280 nan 0.000 0.604 19 F N 0.936 121.016 119.950 0.216 0.000 2.551 19 F HA 0.230 4.757 4.527 0.000 0.000 0.316 19 F C -0.255 175.696 175.800 0.252 0.000 1.089 19 F CA -1.341 56.788 58.000 0.214 0.000 0.915 19 F CB 0.654 39.723 39.000 0.116 0.000 1.186 19 F HN 0.407 nan 8.300 nan 0.000 0.456 20 Y N 1.421 121.864 120.300 0.237 0.000 2.425 20 Y HA 0.397 4.947 4.550 0.000 0.000 0.347 20 Y C 0.368 176.329 175.900 0.102 0.000 0.976 20 Y CA -0.301 57.886 58.100 0.145 0.000 1.190 20 Y CB 1.115 39.644 38.460 0.114 0.000 1.136 20 Y HN 0.393 nan 8.280 nan 0.000 0.517 21 T N 2.649 117.318 114.554 0.191 0.000 2.792 21 T HA 0.491 4.842 4.350 0.000 0.000 0.280 21 T C -0.279 174.474 174.700 0.089 0.000 0.990 21 T CA -0.592 61.583 62.100 0.125 0.000 0.960 21 T CB 1.692 70.635 68.868 0.125 0.000 0.939 21 T HN 0.639 nan 8.240 nan 0.000 0.439 22 T N 1.262 115.859 114.554 0.072 0.000 2.693 22 T HA 0.717 5.067 4.350 0.000 0.000 0.304 22 T C -0.939 173.785 174.700 0.041 0.000 1.471 22 T CA -0.412 61.722 62.100 0.056 0.000 0.993 22 T CB 1.391 70.299 68.868 0.068 0.000 1.554 22 T HN 0.796 nan 8.240 nan 0.000 0.496 23 T N 0.089 114.662 114.554 0.032 0.000 2.883 23 T HA 0.895 5.245 4.350 0.000 0.000 0.284 23 T C -1.162 173.552 174.700 0.023 0.000 1.041 23 T CA -0.788 61.326 62.100 0.023 0.000 1.007 23 T CB 1.811 70.690 68.868 0.018 0.000 1.220 23 T HN 0.782 nan 8.240 nan 0.000 0.552 24 K N 0.758 121.168 120.400 0.017 0.000 2.594 24 K HA 0.258 4.579 4.320 0.000 0.000 0.274 24 K C -1.837 174.769 176.600 0.011 0.000 1.025 24 K CA -0.343 55.953 56.287 0.016 0.000 1.010 24 K CB 0.586 33.097 32.500 0.018 0.000 1.377 24 K HN 0.649 nan 8.250 nan 0.000 0.429 25 N N 3.870 122.576 118.700 0.010 0.000 2.416 25 N HA 0.048 4.788 4.740 0.000 0.000 0.271 25 N C -0.444 175.070 175.510 0.007 0.000 1.245 25 N CA 0.331 53.385 53.050 0.007 0.000 0.940 25 N CB 0.515 39.006 38.487 0.007 0.000 1.175 25 N HN 0.709 nan 8.380 nan 0.000 0.483 26 K N 2.400 122.803 120.400 0.005 0.000 2.501 26 K HA 0.254 4.574 4.320 0.000 0.000 0.204 26 K C 0.906 177.507 176.600 0.002 0.000 1.067 26 K CA -0.417 55.872 56.287 0.004 0.000 1.060 26 K CB 0.573 33.075 32.500 0.003 0.000 0.873 26 K HN 0.222 nan 8.250 nan 0.000 0.540 27 R N 1.295 121.796 120.500 0.002 0.000 2.081 27 R HA -0.101 4.239 4.340 0.000 0.000 0.235 27 R C 2.154 178.455 176.300 0.002 0.000 1.131 27 R CA 2.311 58.412 56.100 0.002 0.000 0.960 27 R CB -0.717 29.584 30.300 0.002 0.000 0.856 27 R HN 0.416 nan 8.270 nan 0.000 0.436 28 T N -0.491 114.065 114.554 0.003 0.000 2.737 28 T HA -0.075 4.275 4.350 0.000 0.000 0.265 28 T C 0.822 175.525 174.700 0.004 0.000 1.038 28 T CA 0.919 63.021 62.100 0.004 0.000 1.144 28 T CB 0.039 68.910 68.868 0.005 0.000 0.866 28 T HN 0.104 nan 8.240 nan 0.000 0.434 29 K N 2.132 122.535 120.400 0.005 0.000 2.675 29 K HA 0.374 4.694 4.320 0.000 0.000 0.224 29 K C -3.204 173.399 176.600 0.004 0.000 1.003 29 K CA -2.041 54.249 56.287 0.005 0.000 1.034 29 K CB 2.239 34.743 32.500 0.007 0.000 1.218 29 K HN 0.117 nan 8.250 nan 0.000 0.507 30 P HA -0.008 nan 4.420 nan 0.000 0.261 30 P C -0.970 176.331 177.300 0.002 0.000 1.203 30 P CA 0.599 63.699 63.100 0.001 0.000 0.767 30 P CB 0.519 32.219 31.700 -0.001 0.000 0.785 31 E N 2.201 122.402 120.200 0.002 0.000 2.416 31 E HA 0.387 4.737 4.350 0.000 0.000 0.280 31 E C -0.992 175.608 176.600 0.001 0.000 1.055 31 E CA -1.015 55.387 56.400 0.003 0.000 0.825 31 E CB 1.551 31.256 29.700 0.008 0.000 1.312 31 E HN 0.100 nan 8.360 nan 0.000 0.452 32 K N 1.803 122.204 120.400 0.001 0.000 2.545 32 K HA 0.417 4.737 4.320 0.000 0.000 0.252 32 K C -0.899 175.706 176.600 0.008 0.000 0.948 32 K CA -0.475 55.812 56.287 -0.000 0.000 0.827 32 K CB 1.264 33.758 32.500 -0.010 0.000 1.128 32 K HN 0.479 nan 8.250 nan 0.000 0.429 33 L N 2.584 123.818 121.223 0.019 0.000 2.433 33 L HA 0.118 4.458 4.340 0.000 0.000 0.275 33 L C 0.599 177.491 176.870 0.037 0.000 1.128 33 L CA 0.289 55.149 54.840 0.032 0.000 0.875 33 L CB 0.315 42.400 42.059 0.044 0.000 1.171 33 L HN 0.371 nan 8.230 nan 0.000 0.463 34 E N 5.380 125.599 120.200 0.032 0.000 2.218 34 E HA 0.387 4.737 4.350 0.000 0.000 0.263 34 E C -0.216 176.410 176.600 0.044 0.000 0.879 34 E CA -0.335 56.084 56.400 0.032 0.000 0.762 34 E CB 1.746 31.446 29.700 0.000 0.000 1.166 34 E HN 0.597 nan 8.360 nan 0.000 0.415 35 L N 0.995 122.259 121.223 0.068 0.000 4.379 35 L HA 0.436 4.776 4.340 0.000 0.000 0.437 35 L C -0.381 176.558 176.870 0.116 0.000 0.984 35 L CA -0.681 54.211 54.840 0.087 0.000 1.693 35 L CB 0.040 42.152 42.059 0.089 0.000 1.966 35 L HN 0.329 nan 8.230 nan 0.000 0.629 36 K N 1.835 122.286 120.400 0.084 0.000 7.082 36 K HA -0.028 4.293 4.320 0.000 0.000 0.594 36 K C -1.151 175.484 176.600 0.058 0.000 2.575 36 K CA 1.119 57.385 56.287 -0.034 0.000 2.012 36 K CB -0.381 31.847 32.500 -0.453 0.000 2.349 36 K HN 0.409 nan 8.250 nan 0.000 0.193 37 K N 1.050 121.510 120.400 0.101 0.000 2.522 37 K HA 0.405 4.725 4.320 0.000 0.000 0.275 37 K C -1.073 175.672 176.600 0.242 0.000 1.006 37 K CA -1.102 55.273 56.287 0.146 0.000 0.890 37 K CB 1.102 33.453 32.500 -0.249 0.000 1.475 37 K HN 0.321 nan 8.250 nan 0.000 0.441 38 F N 2.569 122.635 119.950 0.194 0.000 2.541 38 F HA 0.017 4.544 4.527 0.000 0.000 0.378 38 F C 0.202 176.090 175.800 0.146 0.000 1.068 38 F CA 0.068 58.176 58.000 0.181 0.000 1.199 38 F CB 0.239 39.313 39.000 0.124 0.000 1.091 38 F HN 0.298 nan 8.300 nan 0.000 0.555 39 D N 8.784 128.822 120.400 -0.603 0.000 2.274 39 D HA 0.247 4.887 4.640 0.000 0.000 0.239 39 D C -1.886 173.799 176.300 -1.025 0.000 1.104 39 D CA -2.316 51.405 54.000 -0.464 0.000 0.840 39 D CB 1.844 42.575 40.800 -0.115 0.000 1.100 39 D HN 0.276 nan 8.370 nan 0.000 0.477 40 P HA -0.025 nan 4.420 nan 0.000 0.245 40 P C 1.169 178.399 177.300 -0.118 0.000 1.206 40 P CA 0.106 63.031 63.100 -0.292 0.000 0.781 40 P CB 0.807 32.504 31.700 -0.005 0.000 0.994 41 V N 0.782 120.623 119.914 -0.122 0.000 2.379 41 V HA -0.111 4.009 4.120 0.000 0.000 0.243 41 V C 2.756 178.823 176.094 -0.044 0.000 1.035 41 V CA 1.857 64.125 62.300 -0.053 0.000 1.035 41 V CB -0.997 30.801 31.823 -0.042 0.000 0.673 41 V HN 0.007 nan 8.190 nan 0.000 0.457 42 V N -1.885 117.984 119.914 -0.074 0.000 3.129 42 V HA 0.162 4.282 4.120 0.000 0.000 0.259 42 V C 1.194 177.283 176.094 -0.008 0.000 1.116 42 V CA 0.452 62.728 62.300 -0.041 0.000 1.127 42 V CB -1.124 30.668 31.823 -0.051 0.000 0.742 42 V HN 0.644 nan 8.190 nan 0.000 0.474 43 R N 0.258 120.730 120.500 -0.046 0.000 3.336 43 R HA -0.187 4.153 4.340 0.000 0.000 0.260 43 R C 0.146 176.620 176.300 0.290 0.000 1.032 43 R CA 1.067 57.257 56.100 0.149 0.000 0.693 43 R CB -1.907 28.522 30.300 0.215 0.000 1.134 43 R HN 0.839 nan 8.270 nan 0.000 0.433 44 Q N 0.055 119.930 119.800 0.125 0.000 2.421 44 Q HA 0.255 4.595 4.340 0.000 0.000 0.280 44 Q C -1.186 174.991 176.000 0.296 0.000 1.085 44 Q CA -1.019 54.945 55.803 0.269 0.000 0.807 44 Q CB 1.928 30.733 28.738 0.113 0.000 1.405 44 Q HN 0.371 nan 8.270 nan 0.000 0.419 45 H N 1.448 120.755 119.070 0.395 0.000 2.668 45 H HA 0.617 5.173 4.556 0.000 0.000 0.303 45 H C -1.364 174.075 175.328 0.184 0.000 1.074 45 H CA -0.043 56.208 56.048 0.337 0.000 1.406 45 H CB 0.892 30.842 29.762 0.313 0.000 1.442 45 H HN 0.302 nan 8.280 nan 0.000 0.482 46 V N 6.007 125.802 119.914 -0.198 0.000 3.253 46 V HA 0.255 4.375 4.120 0.000 0.000 0.300 46 V C -0.461 175.524 176.094 -0.183 0.000 1.398 46 V CA -0.982 61.220 62.300 -0.162 0.000 1.067 46 V CB 1.915 33.686 31.823 -0.086 0.000 1.102 46 V HN 0.924 nan 8.190 nan 0.000 0.455 47 I N 1.123 121.570 120.570 -0.205 0.000 2.752 47 I HA 0.334 4.504 4.170 0.000 0.000 0.287 47 I C -1.357 174.506 176.117 -0.423 0.000 1.188 47 I CA 0.336 61.516 61.300 -0.200 0.000 1.427 47 I CB 0.099 37.997 38.000 -0.170 0.000 1.365 47 I HN 0.591 nan 8.210 nan 0.000 0.585 48 Y N 4.918 125.144 120.300 -0.125 0.000 2.329 48 Y HA 0.471 5.021 4.550 0.000 0.000 0.328 48 Y C -0.069 175.769 175.900 -0.104 0.000 0.992 48 Y CA -0.615 57.409 58.100 -0.127 0.000 1.151 48 Y CB 1.815 40.225 38.460 -0.082 0.000 1.150 48 Y HN 0.607 nan 8.280 nan 0.000 0.450 49 K N 1.632 121.947 120.400 -0.142 0.000 2.502 49 K HA 0.552 4.872 4.320 0.000 0.000 0.252 49 K C -0.306 176.255 176.600 -0.064 0.000 1.043 49 K CA -0.850 55.384 56.287 -0.088 0.000 0.999 49 K CB 0.839 33.267 32.500 -0.120 0.000 1.343 49 K HN 0.695 nan 8.250 nan 0.000 0.513 50 E N -1.197 118.971 120.200 -0.055 0.000 4.014 50 E HA -0.266 4.084 4.350 0.000 0.000 0.209 50 E C -0.816 175.772 176.600 -0.019 0.000 1.457 50 E CA 0.703 57.075 56.400 -0.045 0.000 2.314 50 E CB -0.778 28.881 29.700 -0.068 0.000 2.109 50 E HN 0.712 nan 8.360 nan 0.000 0.486 51 A N 0.429 123.237 122.820 -0.019 0.000 2.027 51 A HA 0.111 4.431 4.320 0.000 0.000 0.230 51 A C -0.265 177.309 177.584 -0.017 0.000 2.881 51 A CA 0.273 52.308 52.037 -0.003 0.000 2.008 51 A CB -0.946 18.058 19.000 0.008 0.000 0.227 51 A HN 0.386 nan 8.150 nan 0.000 0.868 52 K N 0.000 120.379 120.400 -0.035 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.258 56.287 -0.048 0.000 0.000 52 K CB 0.000 32.459 32.500 -0.068 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000