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 3i22_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 0.000 174.901 174.900 0.002 0.000 0.946 3 G CA 0.000 45.101 45.100 0.002 0.000 0.502 4 I N -1.621 118.950 120.570 0.002 0.000 4.014 4 I HA -0.295 3.875 4.170 0.000 0.000 0.127 4 I C 1.126 177.245 176.117 0.003 0.000 0.414 4 I CA 1.539 62.841 61.300 0.003 0.000 1.230 4 I CB -0.487 37.514 38.000 0.003 0.000 1.086 4 I HN 0.472 nan 8.210 nan 0.000 0.197 5 R N 2.210 122.713 120.500 0.004 0.000 2.407 5 R HA 0.524 4.864 4.340 0.000 0.000 0.303 5 R C -0.080 176.223 176.300 0.005 0.000 0.981 5 R CA -0.566 55.538 56.100 0.006 0.000 0.905 5 R CB 1.302 31.607 30.300 0.007 0.000 1.099 5 R HN 0.229 nan 8.270 nan 0.000 0.459 6 E N 1.935 122.139 120.200 0.006 0.000 2.345 6 E HA 0.136 4.486 4.350 0.000 0.000 0.259 6 E C -0.472 176.133 176.600 0.007 0.000 1.117 6 E CA -0.344 56.059 56.400 0.005 0.000 0.913 6 E CB 1.087 30.790 29.700 0.004 0.000 1.057 6 E HN 0.132 nan 8.360 nan 0.000 0.432 7 K N 1.660 122.063 120.400 0.005 0.000 2.201 7 K HA 0.307 4.627 4.320 0.000 0.000 0.278 7 K C -0.636 175.970 176.600 0.011 0.000 1.027 7 K CA -0.540 55.751 56.287 0.008 0.000 0.909 7 K CB 0.694 33.197 32.500 0.004 0.000 1.062 7 K HN 0.243 nan 8.250 nan 0.000 0.465 8 I N 3.148 123.732 120.570 0.023 0.000 2.648 8 I HA 0.302 4.472 4.170 0.000 0.000 0.304 8 I C -0.277 175.873 176.117 0.055 0.000 1.009 8 I CA -0.960 60.361 61.300 0.035 0.000 1.114 8 I CB 1.685 39.714 38.000 0.048 0.000 1.293 8 I HN 0.566 nan 8.210 nan 0.000 0.449 9 K N 5.057 125.495 120.400 0.063 0.000 2.656 9 K HA 0.454 4.774 4.320 0.000 0.000 0.241 9 K C -1.465 175.229 176.600 0.158 0.000 0.967 9 K CA -0.837 55.514 56.287 0.107 0.000 0.946 9 K CB 1.426 33.929 32.500 0.005 0.000 1.164 9 K HN 0.141 nan 8.250 nan 0.000 0.459 10 L N 3.283 124.654 121.223 0.247 0.000 2.433 10 L HA 0.139 4.479 4.340 0.000 0.000 0.275 10 L C 0.385 177.506 176.870 0.417 0.000 1.128 10 L CA -0.299 54.712 54.840 0.285 0.000 0.875 10 L CB 0.179 42.403 42.059 0.274 0.000 1.171 10 L HN 0.424 nan 8.230 nan 0.000 0.463 11 V N 2.253 122.322 119.914 0.259 0.000 2.732 11 V HA 0.200 4.320 4.120 0.000 0.000 0.297 11 V C 0.960 176.989 176.094 -0.109 0.000 1.060 11 V CA -0.533 61.867 62.300 0.168 0.000 1.038 11 V CB 1.493 33.341 31.823 0.042 0.000 1.003 11 V HN 0.891 nan 8.190 nan 0.000 0.481 12 S N 1.875 117.346 115.700 -0.382 0.000 2.528 12 S HA 0.097 4.567 4.470 0.000 0.000 0.277 12 S C 1.349 175.645 174.600 -0.507 0.000 1.297 12 S CA -0.036 57.526 58.200 -1.064 0.000 1.052 12 S CB 0.815 63.647 63.200 -0.613 0.000 0.917 12 S HN 1.066 nan 8.310 nan 0.000 0.492 13 S N 3.816 119.222 115.700 -0.490 0.000 2.561 13 S HA 0.295 4.765 4.470 0.000 0.000 0.225 13 S C 0.720 175.214 174.600 -0.178 0.000 0.977 13 S CA 0.066 58.123 58.200 -0.240 0.000 0.926 13 S CB -0.204 62.892 63.200 -0.174 0.000 0.769 13 S HN 0.836 nan 8.310 nan 0.000 0.533 14 A N 0.767 123.462 122.820 -0.208 0.000 2.247 14 A HA 0.761 5.081 4.320 0.000 0.000 0.313 14 A C 1.444 178.969 177.584 -0.099 0.000 1.109 14 A CA -0.298 51.661 52.037 -0.130 0.000 0.890 14 A CB -0.143 18.783 19.000 -0.123 0.000 1.239 14 A HN 0.333 nan 8.150 nan 0.000 0.506 15 G N -0.488 108.275 108.800 -0.062 0.000 2.535 15 G HA2 0.094 4.054 3.960 0.000 0.000 0.218 15 G HA3 0.094 4.054 3.960 0.000 0.000 0.218 15 G C 0.820 175.710 174.900 -0.017 0.000 1.122 15 G CA 1.197 46.275 45.100 -0.036 0.000 0.769 15 G HN 1.196 nan 8.290 nan 0.000 0.549 16 T N -1.559 112.982 114.554 -0.020 0.000 2.902 16 T HA 0.382 4.732 4.350 0.000 0.000 0.301 16 T C 1.638 176.383 174.700 0.075 0.000 1.012 16 T CA 0.136 62.252 62.100 0.027 0.000 1.151 16 T CB 1.759 70.651 68.868 0.040 0.000 0.946 16 T HN 0.039 nan 8.240 nan 0.000 0.542 17 G N 1.159 110.021 108.800 0.104 0.000 2.443 17 G HA2 -0.136 3.824 3.960 0.000 0.000 0.219 17 G HA3 -0.136 3.824 3.960 0.000 0.000 0.219 17 G C 0.749 175.803 174.900 0.257 0.000 1.131 17 G CA 0.174 45.368 45.100 0.158 0.000 0.775 17 G HN 1.048 nan 8.290 nan 0.000 0.547 18 H N 0.254 119.385 119.070 0.102 0.000 3.016 18 H HA 0.185 4.741 4.556 0.000 0.000 0.345 18 H C -0.045 175.415 175.328 0.220 0.000 1.066 18 H CA 0.682 56.735 56.048 0.009 0.000 1.390 18 H CB 0.145 29.901 29.762 -0.010 0.000 1.344 18 H HN 0.168 nan 8.280 nan 0.000 0.605 19 F N 2.577 122.200 119.950 -0.546 0.000 2.922 19 F HA 0.501 5.028 4.527 0.000 0.000 0.345 19 F C -1.635 173.979 175.800 -0.311 0.000 1.209 19 F CA -1.152 56.728 58.000 -0.200 0.000 1.018 19 F CB 0.574 39.558 39.000 -0.028 0.000 1.472 19 F HN 0.354 nan 8.300 nan 0.000 0.521 20 Y N -0.889 119.452 120.300 0.069 0.000 2.773 20 Y HA 0.696 5.246 4.550 -0.000 0.000 0.323 20 Y C -0.594 175.381 175.900 0.126 0.000 1.183 20 Y CA -1.214 56.849 58.100 -0.061 0.000 1.144 20 Y CB 2.087 40.442 38.460 -0.176 0.000 1.340 20 Y HN 0.822 nan 8.280 nan 0.000 0.531 21 T N 0.794 115.347 114.554 -0.002 0.000 3.578 21 T HA 0.541 4.891 4.350 0.000 0.000 0.343 21 T C -1.229 173.449 174.700 -0.037 0.000 1.126 21 T CA -0.164 61.946 62.100 0.017 0.000 1.092 21 T CB 0.839 69.718 68.868 0.017 0.000 1.160 21 T HN 0.809 nan 8.240 nan 0.000 0.469 22 T N 1.852 116.421 114.554 0.025 0.000 2.645 22 T HA 0.771 5.121 4.350 0.000 0.000 0.300 22 T C -0.858 173.857 174.700 0.026 0.000 1.210 22 T CA 0.047 62.161 62.100 0.022 0.000 1.034 22 T CB 1.459 70.366 68.868 0.065 0.000 1.537 22 T HN 0.991 nan 8.240 nan 0.000 0.492 23 T N 0.486 115.055 114.554 0.025 0.000 2.902 23 T HA 0.786 5.136 4.350 0.000 0.000 0.283 23 T C -0.770 173.945 174.700 0.026 0.000 1.009 23 T CA -0.659 61.453 62.100 0.021 0.000 1.051 23 T CB 1.249 70.126 68.868 0.015 0.000 0.999 23 T HN 0.770 nan 8.240 nan 0.000 0.474 24 K N 2.260 122.673 120.400 0.021 0.000 2.633 24 K HA 0.123 4.443 4.320 0.000 0.000 0.268 24 K C -1.892 174.718 176.600 0.016 0.000 1.005 24 K CA -0.586 55.713 56.287 0.021 0.000 0.976 24 K CB 1.214 33.731 32.500 0.028 0.000 1.372 24 K HN 0.780 nan 8.250 nan 0.000 0.420 25 N N 3.816 122.524 118.700 0.014 0.000 2.455 25 N HA 0.075 4.815 4.740 0.000 0.000 0.280 25 N C 0.484 176.001 175.510 0.010 0.000 1.055 25 N CA -0.022 53.034 53.050 0.010 0.000 0.961 25 N CB 1.852 40.344 38.487 0.009 0.000 1.121 25 N HN 0.682 nan 8.380 nan 0.000 0.476 26 K N 4.043 124.448 120.400 0.008 0.000 1.977 26 K HA -0.110 4.210 4.320 0.000 0.000 0.218 26 K C 1.670 178.274 176.600 0.007 0.000 1.051 26 K CA 1.829 58.121 56.287 0.008 0.000 0.953 26 K CB -0.175 32.328 32.500 0.005 0.000 0.727 26 K HN 0.586 nan 8.250 nan 0.000 0.445 27 R N -0.189 120.314 120.500 0.006 0.000 2.117 27 R HA -0.126 4.214 4.340 0.000 0.000 0.243 27 R C 2.361 178.664 176.300 0.006 0.000 1.143 27 R CA 1.998 58.101 56.100 0.005 0.000 0.968 27 R CB -0.810 29.492 30.300 0.004 0.000 0.863 27 R HN 0.650 nan 8.270 nan 0.000 0.444 28 T N -1.042 113.516 114.554 0.007 0.000 2.746 28 T HA -0.075 4.275 4.350 0.000 0.000 0.267 28 T C 0.647 175.353 174.700 0.009 0.000 1.039 28 T CA 0.987 63.092 62.100 0.008 0.000 1.142 28 T CB 0.158 69.032 68.868 0.009 0.000 0.866 28 T HN -0.048 nan 8.240 nan 0.000 0.444 29 K N 1.420 121.826 120.400 0.011 0.000 2.687 29 K HA 0.313 4.633 4.320 0.000 0.000 0.249 29 K C -2.776 173.832 176.600 0.012 0.000 0.994 29 K CA -1.698 54.596 56.287 0.012 0.000 0.913 29 K CB 2.505 35.014 32.500 0.015 0.000 1.202 29 K HN 0.007 nan 8.250 nan 0.000 0.460 30 P HA -0.128 nan 4.420 nan 0.000 0.216 30 P C 0.104 177.411 177.300 0.011 0.000 1.156 30 P CA 0.877 63.983 63.100 0.009 0.000 0.855 30 P CB 0.223 31.927 31.700 0.007 0.000 0.786 31 E N 1.975 122.182 120.200 0.012 0.000 2.413 31 E HA -0.021 4.329 4.350 0.000 0.000 0.263 31 E C -0.350 176.260 176.600 0.017 0.000 1.015 31 E CA 0.214 56.621 56.400 0.013 0.000 0.916 31 E CB 0.493 30.200 29.700 0.012 0.000 0.947 31 E HN 0.170 nan 8.360 nan 0.000 0.440 32 K N 1.433 121.843 120.400 0.017 0.000 2.336 32 K HA 0.146 4.466 4.320 0.000 0.000 0.262 32 K C -0.313 176.305 176.600 0.029 0.000 0.992 32 K CA -0.483 55.818 56.287 0.023 0.000 0.927 32 K CB 0.283 32.795 32.500 0.021 0.000 0.956 32 K HN 0.280 nan 8.250 nan 0.000 0.495 33 L N 2.871 124.117 121.223 0.039 0.000 2.276 33 L HA 0.252 4.592 4.340 0.000 0.000 0.286 33 L C -0.725 176.178 176.870 0.055 0.000 1.024 33 L CA 0.027 54.895 54.840 0.047 0.000 0.826 33 L CB 0.977 43.069 42.059 0.055 0.000 1.211 33 L HN 0.542 nan 8.230 nan 0.000 0.422 34 E N 4.187 124.416 120.200 0.047 0.000 2.195 34 E HA 0.746 5.096 4.350 0.000 0.000 0.271 34 E C -0.104 176.527 176.600 0.052 0.000 0.923 34 E CA -0.383 56.048 56.400 0.051 0.000 0.790 34 E CB 1.767 31.488 29.700 0.036 0.000 1.155 34 E HN 0.500 nan 8.360 nan 0.000 0.402 35 L N -0.765 120.495 121.223 0.062 0.000 3.722 35 L HA 0.395 4.735 4.340 0.000 0.000 0.383 35 L C -0.895 176.015 176.870 0.067 0.000 1.308 35 L CA -0.960 53.913 54.840 0.056 0.000 1.117 35 L CB -0.230 41.861 42.059 0.055 0.000 1.361 35 L HN 0.350 nan 8.230 nan 0.000 0.591 36 K N 1.975 122.427 120.400 0.088 0.000 6.357 36 K HA -0.079 4.241 4.320 0.000 0.000 0.664 36 K C -0.955 175.737 176.600 0.154 0.000 1.803 36 K CA 0.852 57.216 56.287 0.129 0.000 1.595 36 K CB -0.171 32.392 32.500 0.106 0.000 1.816 36 K HN 0.300 nan 8.250 nan 0.000 0.323 37 K N 3.182 123.671 120.400 0.148 0.000 2.471 37 K HA 0.315 4.635 4.320 0.000 0.000 0.252 37 K C -0.166 176.451 176.600 0.027 0.000 0.938 37 K CA -0.846 55.419 56.287 -0.038 0.000 0.796 37 K CB 1.052 33.118 32.500 -0.724 0.000 1.161 37 K HN 0.315 nan 8.250 nan 0.000 0.425 38 F N 3.133 122.943 119.950 -0.233 0.000 2.640 38 F HA -0.028 4.499 4.527 -0.000 0.000 0.329 38 F C 0.502 176.212 175.800 -0.150 0.000 1.224 38 F CA 1.009 58.737 58.000 -0.454 0.000 1.373 38 F CB 0.583 39.145 39.000 -0.729 0.000 1.129 38 F HN 0.638 nan 8.300 nan 0.000 0.610 39 D N 2.426 122.286 120.400 -0.901 0.000 2.654 39 D HA 0.225 4.865 4.640 0.000 0.000 0.231 39 D C -2.828 173.095 176.300 -0.629 0.000 1.239 39 D CA -1.750 51.992 54.000 -0.430 0.000 0.790 39 D CB 1.368 42.183 40.800 0.025 0.000 1.480 39 D HN 0.122 nan 8.370 nan 0.000 0.442 40 P HA 0.045 nan 4.420 nan 0.000 0.229 40 P C 1.201 178.411 177.300 -0.149 0.000 1.160 40 P CA 0.351 63.361 63.100 -0.149 0.000 0.777 40 P CB 0.448 32.054 31.700 -0.157 0.000 0.814 41 V N -1.688 118.125 119.914 -0.168 0.000 3.471 41 V HA 0.019 4.139 4.120 0.000 0.000 0.258 41 V C 1.883 177.913 176.094 -0.107 0.000 1.192 41 V CA 0.909 63.149 62.300 -0.099 0.000 1.116 41 V CB -0.057 31.735 31.823 -0.050 0.000 0.792 41 V HN -0.068 nan 8.190 nan 0.000 0.459 42 V N -0.819 118.989 119.914 -0.176 0.000 3.635 42 V HA 0.219 4.339 4.120 0.000 0.000 0.266 42 V C 1.484 177.461 176.094 -0.196 0.000 1.316 42 V CA 0.393 62.595 62.300 -0.164 0.000 1.060 42 V CB -0.150 31.574 31.823 -0.166 0.000 0.820 42 V HN 0.543 nan 8.190 nan 0.000 0.447 43 R N -0.440 119.874 120.500 -0.310 0.000 4.016 43 R HA -0.195 4.145 4.340 0.000 0.000 0.385 43 R C 0.504 176.709 176.300 -0.158 0.000 1.158 43 R CA 1.049 57.040 56.100 -0.182 0.000 1.117 43 R CB -1.013 29.291 30.300 0.007 0.000 1.635 43 R HN 0.402 nan 8.270 nan 0.000 0.560 44 Q N -0.186 119.399 119.800 -0.358 0.000 2.397 44 Q HA 0.236 4.576 4.340 0.000 0.000 0.275 44 Q C -1.168 174.709 176.000 -0.205 0.000 1.090 44 Q CA -0.819 54.914 55.803 -0.117 0.000 0.809 44 Q CB 1.477 30.197 28.738 -0.030 0.000 1.362 44 Q HN 0.253 nan 8.270 nan 0.000 0.431 45 H N 0.437 119.548 119.070 0.068 0.000 3.289 45 H HA 0.165 4.721 4.556 0.000 0.000 0.248 45 H C 0.152 175.496 175.328 0.027 0.000 1.175 45 H CA 0.418 56.526 56.048 0.100 0.000 1.496 45 H CB 0.282 30.144 29.762 0.165 0.000 1.571 45 H HN 0.112 nan 8.280 nan 0.000 0.495 46 V N 4.270 124.219 119.914 0.058 0.000 3.134 46 V HA 0.198 4.318 4.120 0.000 0.000 0.313 46 V C 0.070 176.214 176.094 0.083 0.000 1.069 46 V CA -0.820 61.495 62.300 0.025 0.000 1.048 46 V CB 1.045 32.821 31.823 -0.078 0.000 1.119 46 V HN 0.558 nan 8.190 nan 0.000 0.461 47 I N 4.424 125.004 120.570 0.017 0.000 2.268 47 I HA 0.273 4.443 4.170 0.000 0.000 0.290 47 I C -0.516 175.604 176.117 0.005 0.000 1.125 47 I CA 0.147 61.471 61.300 0.039 0.000 1.236 47 I CB -0.306 37.703 38.000 0.015 0.000 1.469 47 I HN 0.406 nan 8.210 nan 0.000 0.512 48 Y N 6.287 126.555 120.300 -0.054 0.000 2.511 48 Y HA 0.210 4.760 4.550 -0.000 0.000 0.332 48 Y C 0.976 176.853 175.900 -0.037 0.000 1.177 48 Y CA 0.428 58.484 58.100 -0.072 0.000 1.422 48 Y CB 0.557 38.915 38.460 -0.170 0.000 1.271 48 Y HN 0.533 nan 8.280 nan 0.000 0.550 49 K N 1.238 121.685 120.400 0.077 0.000 2.213 49 K HA 0.563 4.883 4.320 0.000 0.000 0.254 49 K C -1.109 175.531 176.600 0.068 0.000 1.062 49 K CA -1.124 55.199 56.287 0.060 0.000 0.884 49 K CB 1.704 34.212 32.500 0.014 0.000 1.437 49 K HN 0.471 nan 8.250 nan 0.000 0.464 50 E N -0.929 119.298 120.200 0.046 0.000 7.553 50 E HA -0.186 4.164 4.350 0.000 0.000 0.436 50 E C -1.756 174.878 176.600 0.057 0.000 0.418 50 E CA 0.884 57.309 56.400 0.040 0.000 0.779 50 E CB -0.728 28.989 29.700 0.028 0.000 0.959 50 E HN 0.932 nan 8.360 nan 0.000 0.263 51 A N 5.061 127.906 122.820 0.042 0.000 3.214 51 A HA 0.465 4.785 4.320 0.000 0.000 0.203 51 A C 0.001 177.601 177.584 0.027 0.000 0.960 51 A CA 0.637 52.700 52.037 0.044 0.000 1.113 51 A CB 0.423 19.455 19.000 0.052 0.000 1.280 51 A HN 0.569 nan 8.150 nan 0.000 0.573 52 K N 0.000 120.410 120.400 0.017 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.292 56.287 0.009 0.000 0.000 52 K CB 0.000 32.505 32.500 0.009 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000