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 2ra2_1_B DATA FIRST_RESID 2 DATA SEQUENCE SGPNYVXHTN DGRSIVTDGK PQTDNDTGXI SYKDANGNKQ QINRTDVKEX DATA SEQUENCE VALENLEH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.631 174.600 0.051 0.000 1.055 2 S CA 0.000 58.225 58.200 0.041 0.000 1.107 2 S CB 0.000 63.219 63.200 0.032 0.000 0.593 3 G N 4.607 113.440 108.800 0.055 0.000 2.341 3 G HA2 0.397 4.357 3.960 -0.000 0.000 0.231 3 G HA3 0.397 4.357 3.960 -0.000 0.000 0.231 3 G C -2.733 172.225 174.900 0.097 0.000 1.206 3 G CA -0.007 45.138 45.100 0.074 0.000 0.865 3 G HN 0.446 nan 8.290 nan 0.000 0.515 4 P HA 0.066 nan 4.420 nan 0.000 0.271 4 P C 0.023 177.430 177.300 0.179 0.000 1.216 4 P CA -0.070 63.093 63.100 0.106 0.000 0.776 4 P CB 0.691 32.444 31.700 0.089 0.000 0.881 5 N N 1.712 120.464 118.700 0.087 0.000 2.524 5 N HA 0.303 5.043 4.740 -0.000 0.000 0.283 5 N C -0.851 174.683 175.510 0.039 0.000 1.142 5 N CA -0.228 52.897 53.050 0.125 0.000 0.984 5 N CB 0.430 38.956 38.487 0.065 0.000 1.155 5 N HN 0.404 nan 8.380 nan 0.000 0.467 6 Y N -0.063 120.239 120.300 0.003 0.000 2.605 6 Y HA 0.518 5.068 4.550 -0.000 0.000 0.343 6 Y C 0.150 176.026 175.900 -0.040 0.000 1.036 6 Y CA -0.765 57.328 58.100 -0.011 0.000 1.065 6 Y CB 1.243 39.692 38.460 -0.017 0.000 1.288 6 Y HN 0.119 nan 8.280 nan 0.000 0.481 10 T N -1.000 113.576 114.554 0.037 0.000 2.862 10 T HA 0.236 4.586 4.350 -0.000 0.000 0.276 10 T C 0.865 175.585 174.700 0.034 0.000 0.974 10 T CA -0.718 61.393 62.100 0.019 0.000 0.966 10 T CB 1.092 69.956 68.868 -0.007 0.000 1.072 10 T HN 0.643 nan 8.240 nan 0.000 0.538 11 N N 0.129 118.842 118.700 0.021 0.000 2.398 11 N HA 0.102 4.842 4.740 -0.000 0.000 0.188 11 N C -0.141 175.379 175.510 0.017 0.000 1.122 11 N CA 0.155 53.217 53.050 0.020 0.000 0.866 11 N CB 0.102 38.597 38.487 0.015 0.000 0.970 11 N HN 0.748 nan 8.380 nan 0.000 0.462 12 D N -0.867 119.542 120.400 0.016 0.000 2.643 12 D HA 0.199 4.839 4.640 -0.000 0.000 0.244 12 D C 0.673 176.983 176.300 0.016 0.000 1.257 12 D CA -0.783 53.226 54.000 0.015 0.000 0.831 12 D CB -0.125 40.683 40.800 0.013 0.000 1.043 12 D HN 0.010 nan 8.370 nan 0.000 0.488 13 G N 0.766 109.579 108.800 0.021 0.000 2.272 13 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.280 13 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.280 13 G C -0.125 174.787 174.900 0.019 0.000 1.067 13 G CA -0.226 44.889 45.100 0.025 0.000 0.902 13 G HN 0.477 nan 8.290 nan 0.000 0.500 14 R N -0.815 119.692 120.500 0.012 0.000 2.795 14 R HA 0.674 5.014 4.340 -0.000 0.000 0.275 14 R C -0.848 175.417 176.300 -0.058 0.000 0.981 14 R CA -0.723 55.369 56.100 -0.013 0.000 0.917 14 R CB 1.986 32.276 30.300 -0.017 0.000 1.202 14 R HN 0.139 nan 8.270 nan 0.000 0.469 15 S N 2.341 117.981 115.700 -0.100 0.000 2.669 15 S HA 0.456 4.926 4.470 -0.000 0.000 0.315 15 S C -0.393 174.101 174.600 -0.176 0.000 1.106 15 S CA -0.612 57.445 58.200 -0.239 0.000 1.107 15 S CB 0.502 63.578 63.200 -0.207 0.000 0.990 15 S HN 0.347 nan 8.310 nan 0.000 0.471 16 I N 3.108 123.556 120.570 -0.203 0.000 2.336 16 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 16 I C -0.309 175.729 176.117 -0.131 0.000 0.991 16 I CA -0.894 60.321 61.300 -0.142 0.000 1.227 16 I CB 1.494 39.380 38.000 -0.189 0.000 1.366 16 I HN 0.201 nan 8.210 nan 0.000 0.466 17 V N 5.092 124.976 119.914 -0.049 0.000 2.465 17 V HA 0.305 4.425 4.120 -0.000 0.000 0.279 17 V C 0.371 176.496 176.094 0.051 0.000 1.045 17 V CA -0.137 62.160 62.300 -0.006 0.000 0.938 17 V CB 1.489 33.319 31.823 0.012 0.000 0.986 17 V HN 0.789 nan 8.190 nan 0.000 0.467 18 T N 2.313 116.914 114.554 0.079 0.000 2.932 18 T HA 0.303 4.653 4.350 -0.000 0.000 0.289 18 T C -0.879 173.911 174.700 0.150 0.000 1.039 18 T CA -0.613 61.576 62.100 0.149 0.000 1.024 18 T CB 1.505 70.450 68.868 0.129 0.000 1.090 18 T HN 0.785 nan 8.240 nan 0.000 0.496 19 D N 1.593 122.079 120.400 0.143 0.000 2.467 19 D HA 0.515 5.155 4.640 -0.000 0.000 0.220 19 D C 0.419 176.787 176.300 0.113 0.000 1.103 19 D CA 0.731 54.798 54.000 0.112 0.000 0.886 19 D CB -0.012 40.836 40.800 0.080 0.000 1.025 19 D HN 1.086 nan 8.370 nan 0.000 0.514 20 G N 3.074 111.961 108.800 0.146 0.000 2.663 20 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 20 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 20 G C -0.547 174.401 174.900 0.081 0.000 1.288 20 G CA -0.777 44.400 45.100 0.129 0.000 0.836 20 G HN 0.566 nan 8.290 nan 0.000 0.584 21 K N 1.032 121.404 120.400 -0.046 0.000 2.339 21 K HA 0.473 4.792 4.320 -0.000 0.000 0.286 21 K C -1.792 174.646 176.600 -0.272 0.000 1.050 21 K CA -1.163 54.852 56.287 -0.454 0.000 0.956 21 K CB 0.379 32.626 32.500 -0.423 0.000 0.990 21 K HN 0.292 nan 8.250 nan 0.000 0.475 22 P HA -0.022 nan 4.420 nan 0.000 0.271 22 P C -1.498 175.739 177.300 -0.104 0.000 1.233 22 P CA -0.060 62.975 63.100 -0.108 0.000 0.789 22 P CB 0.600 32.229 31.700 -0.117 0.000 0.951 23 Q N -1.602 118.178 119.800 -0.034 0.000 2.482 23 Q HA 0.486 4.826 4.340 -0.000 0.000 0.286 23 Q C -1.360 174.636 176.000 -0.007 0.000 1.007 23 Q CA -0.954 54.829 55.803 -0.033 0.000 0.801 23 Q CB 0.570 29.289 28.738 -0.031 0.000 1.455 23 Q HN 0.145 nan 8.270 nan 0.000 0.398 24 T N 2.034 116.582 114.554 -0.010 0.000 2.867 24 T HA 0.003 4.353 4.350 -0.000 0.000 0.297 24 T C -0.365 174.336 174.700 0.001 0.000 0.989 24 T CA 0.131 62.231 62.100 -0.001 0.000 1.159 24 T CB 0.229 69.094 68.868 -0.004 0.000 0.928 24 T HN 0.512 nan 8.240 nan 0.000 0.538 25 D N 2.693 123.097 120.400 0.006 0.000 2.417 25 D HA 0.015 4.655 4.640 -0.000 0.000 0.250 25 D C 1.036 177.335 176.300 -0.001 0.000 1.166 25 D CA 0.047 54.048 54.000 0.002 0.000 0.881 25 D CB 0.519 41.320 40.800 0.003 0.000 1.164 25 D HN 0.520 nan 8.370 nan 0.000 0.467 26 N N 2.740 121.438 118.700 -0.003 0.000 2.272 26 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 26 N C 0.707 176.215 175.510 -0.003 0.000 1.014 26 N CA 0.804 53.852 53.050 -0.004 0.000 0.870 26 N CB 0.356 38.840 38.487 -0.004 0.000 0.975 26 N HN 0.500 nan 8.380 nan 0.000 0.433 27 D N -0.559 119.838 120.400 -0.004 0.000 2.201 27 D HA -0.052 4.588 4.640 -0.000 0.000 0.209 27 D C 2.096 178.394 176.300 -0.002 0.000 0.961 27 D CA 1.379 55.377 54.000 -0.004 0.000 0.861 27 D CB -0.064 40.732 40.800 -0.006 0.000 0.997 27 D HN 0.382 nan 8.370 nan 0.000 0.486 28 T N -2.414 112.139 114.554 -0.001 0.000 2.990 28 T HA 0.422 4.772 4.350 -0.000 0.000 0.249 28 T C 1.156 175.858 174.700 0.003 0.000 1.039 28 T CA 0.578 62.678 62.100 0.001 0.000 1.036 28 T CB 1.164 70.033 68.868 0.001 0.000 0.994 28 T HN 0.296 nan 8.240 nan 0.000 0.489 32 S N 5.701 121.461 115.700 0.099 0.000 2.554 32 S HA 0.886 5.356 4.470 -0.000 0.000 0.278 32 S C -0.811 173.894 174.600 0.175 0.000 1.242 32 S CA -0.322 57.931 58.200 0.088 0.000 1.051 32 S CB 1.715 64.923 63.200 0.013 0.000 0.986 32 S HN 0.640 nan 8.310 nan 0.000 0.502 33 Y N -1.203 119.079 120.300 -0.029 0.000 2.689 33 Y HA 0.679 5.229 4.550 -0.000 0.000 0.333 33 Y C -1.571 174.319 175.900 -0.017 0.000 1.208 33 Y CA -1.399 56.683 58.100 -0.031 0.000 1.055 33 Y CB 0.857 39.297 38.460 -0.034 0.000 1.304 33 Y HN 0.618 nan 8.280 nan 0.000 0.455 34 K N 2.274 122.718 120.400 0.073 0.000 2.274 34 K HA 0.291 4.611 4.320 -0.000 0.000 0.262 34 K C -1.191 175.483 176.600 0.123 0.000 0.961 34 K CA -0.858 55.419 56.287 -0.017 0.000 0.833 34 K CB 1.476 33.987 32.500 0.019 0.000 1.102 34 K HN 0.826 nan 8.250 nan 0.000 0.436 35 D N 1.315 121.742 120.400 0.045 0.000 2.380 35 D HA 0.017 4.657 4.640 -0.000 0.000 0.254 35 D C 0.986 177.347 176.300 0.101 0.000 1.288 35 D CA -0.419 53.675 54.000 0.157 0.000 1.008 35 D CB 0.378 41.239 40.800 0.103 0.000 1.099 35 D HN 0.402 nan 8.370 nan 0.000 0.537 36 A N -0.535 122.338 122.820 0.089 0.000 2.178 36 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 36 A C 1.232 178.840 177.584 0.040 0.000 1.157 36 A CA 1.064 53.136 52.037 0.059 0.000 0.689 36 A CB -1.039 17.989 19.000 0.047 0.000 0.787 36 A HN 0.640 nan 8.150 nan 0.000 0.465 37 N N -1.381 117.338 118.700 0.032 0.000 2.214 37 N HA 0.325 5.065 4.740 -0.000 0.000 0.214 37 N C 0.879 176.394 175.510 0.009 0.000 1.132 37 N CA 0.259 53.319 53.050 0.017 0.000 0.856 37 N CB 0.477 38.970 38.487 0.010 0.000 1.020 37 N HN 0.492 nan 8.380 nan 0.000 0.509 38 G N 1.090 109.898 108.800 0.014 0.000 2.162 38 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 38 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 38 G C -0.331 174.557 174.900 -0.019 0.000 0.976 38 G CA -0.218 44.884 45.100 0.004 0.000 0.655 38 G HN 0.321 nan 8.290 nan 0.000 0.533 39 N N 1.062 119.742 118.700 -0.033 0.000 2.472 39 N HA 0.310 5.050 4.740 -0.000 0.000 0.277 39 N C 0.300 175.735 175.510 -0.125 0.000 1.081 39 N CA -0.058 52.954 53.050 -0.064 0.000 0.973 39 N CB 0.933 39.386 38.487 -0.056 0.000 1.105 39 N HN 0.383 nan 8.380 nan 0.000 0.470 40 K N 2.156 122.479 120.400 -0.128 0.000 2.401 40 K HA 0.107 4.427 4.320 -0.000 0.000 0.278 40 K C 0.137 176.571 176.600 -0.275 0.000 1.018 40 K CA -0.002 56.173 56.287 -0.186 0.000 0.981 40 K CB 0.549 32.978 32.500 -0.119 0.000 0.933 40 K HN 0.402 nan 8.250 nan 0.000 0.477 41 Q N 1.867 121.377 119.800 -0.484 0.000 2.501 41 Q HA 0.326 4.666 4.340 -0.000 0.000 0.288 41 Q C -1.024 174.713 176.000 -0.439 0.000 1.051 41 Q CA -0.801 54.671 55.803 -0.552 0.000 0.788 41 Q CB 2.553 30.718 28.738 -0.956 0.000 1.469 41 Q HN 0.525 nan 8.270 nan 0.000 0.416 42 Q N 0.836 120.535 119.800 -0.169 0.000 2.331 42 Q HA 0.720 5.060 4.340 -0.000 0.000 0.272 42 Q C -1.085 174.991 176.000 0.127 0.000 1.062 42 Q CA -0.514 55.297 55.803 0.014 0.000 0.806 42 Q CB 3.207 31.942 28.738 -0.004 0.000 1.312 42 Q HN 0.596 nan 8.270 nan 0.000 0.431 43 I N 1.486 122.174 120.570 0.198 0.000 2.686 43 I HA 0.346 4.516 4.170 -0.000 0.000 0.295 43 I C -1.047 175.118 176.117 0.079 0.000 1.114 43 I CA -0.784 60.604 61.300 0.148 0.000 1.038 43 I CB 1.878 39.981 38.000 0.172 0.000 1.238 43 I HN 0.600 nan 8.210 nan 0.000 0.420 44 N N 5.757 124.487 118.700 0.049 0.000 2.483 44 N HA 0.047 4.787 4.740 -0.000 0.000 0.264 44 N C 0.884 176.406 175.510 0.021 0.000 1.197 44 N CA 0.471 53.539 53.050 0.030 0.000 0.927 44 N CB 1.199 39.700 38.487 0.022 0.000 1.065 44 N HN 0.710 nan 8.380 nan 0.000 0.461 45 R N 2.114 122.623 120.500 0.015 0.000 2.127 45 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 45 R C 1.246 177.549 176.300 0.005 0.000 1.134 45 R CA 1.793 57.897 56.100 0.006 0.000 0.975 45 R CB -0.121 30.182 30.300 0.004 0.000 0.865 45 R HN 0.602 nan 8.270 nan 0.000 0.447 46 T N 0.178 114.737 114.554 0.008 0.000 2.849 46 T HA -0.153 4.197 4.350 -0.000 0.000 0.270 46 T C 1.023 175.727 174.700 0.008 0.000 1.066 46 T CA 1.660 63.764 62.100 0.007 0.000 1.130 46 T CB -0.225 68.647 68.868 0.008 0.000 0.864 46 T HN 0.311 nan 8.240 nan 0.000 0.481 47 D N 0.700 121.105 120.400 0.008 0.000 2.339 47 D HA 0.045 4.685 4.640 -0.000 0.000 0.217 47 D C -0.287 176.014 176.300 0.003 0.000 1.050 47 D CA 0.001 54.005 54.000 0.008 0.000 0.856 47 D CB 0.154 40.961 40.800 0.012 0.000 0.922 47 D HN 0.121 nan 8.370 nan 0.000 0.518 48 V N 1.684 121.598 119.914 -0.001 0.000 2.328 48 V HA 0.193 4.313 4.120 -0.000 0.000 0.278 48 V C 1.305 177.406 176.094 0.011 0.000 1.021 48 V CA -0.574 61.723 62.300 -0.005 0.000 0.838 48 V CB 1.571 33.379 31.823 -0.024 0.000 0.999 48 V HN -0.040 nan 8.190 nan 0.000 0.447 49 K N 4.063 124.480 120.400 0.028 0.000 2.137 49 K HA 0.074 4.394 4.320 -0.000 0.000 0.202 49 K C 0.625 177.244 176.600 0.031 0.000 1.052 49 K CA 1.153 57.456 56.287 0.027 0.000 0.961 49 K CB 0.476 32.994 32.500 0.030 0.000 0.741 49 K HN 0.919 nan 8.250 nan 0.000 0.452 53 A N 3.801 126.457 122.820 -0.273 0.000 3.068 53 A HA 0.960 5.280 4.320 -0.000 0.000 0.229 53 A C -0.010 177.361 177.584 -0.355 0.000 1.561 53 A CA -0.061 51.532 52.037 -0.740 0.000 0.876 53 A CB 0.953 19.362 19.000 -0.986 0.000 1.700 53 A HN 1.289 nan 8.150 nan 0.000 0.535 54 L N -0.574 120.448 121.223 -0.336 0.000 3.695 54 L HA 0.120 4.460 4.340 -0.000 0.000 0.349 54 L C 1.524 178.309 176.870 -0.142 0.000 1.304 54 L CA 0.335 55.075 54.840 -0.166 0.000 1.078 54 L CB 0.036 42.031 42.059 -0.106 0.000 1.440 54 L HN 1.016 nan 8.230 nan 0.000 0.620 55 E N 0.558 120.654 120.200 -0.174 0.000 2.019 55 E HA -0.249 4.101 4.350 -0.000 0.000 0.208 55 E C 0.786 177.319 176.600 -0.113 0.000 1.030 55 E CA 1.886 58.205 56.400 -0.137 0.000 0.856 55 E CB -0.187 29.451 29.700 -0.104 0.000 0.781 55 E HN 0.407 nan 8.360 nan 0.000 0.471 56 N N 0.908 119.561 118.700 -0.079 0.000 2.392 56 N HA 0.103 4.843 4.740 -0.000 0.000 0.177 56 N C 0.516 176.003 175.510 -0.038 0.000 1.066 56 N CA 0.385 53.401 53.050 -0.055 0.000 0.895 56 N CB 0.271 38.735 38.487 -0.039 0.000 0.988 56 N HN 0.334 nan 8.380 nan 0.000 0.457 57 L N -0.416 120.782 121.223 -0.043 0.000 2.272 57 L HA 0.501 4.841 4.340 -0.000 0.000 0.289 57 L C -0.187 176.675 176.870 -0.012 0.000 1.032 57 L CA -0.524 54.301 54.840 -0.025 0.000 0.810 57 L CB 1.351 43.392 42.059 -0.029 0.000 1.205 57 L HN -0.174 nan 8.230 nan 0.000 0.422 58 E N 1.858 122.067 120.200 0.016 0.000 3.286 58 E HA -0.297 4.053 4.350 -0.000 0.000 0.292 58 E C 0.298 176.966 176.600 0.113 0.000 0.928 58 E CA 1.491 57.916 56.400 0.042 0.000 0.982 58 E CB -2.156 27.555 29.700 0.018 0.000 1.500 58 E HN 1.134 nan 8.360 nan 0.000 0.441 59 H N 0.000 119.051 119.070 -0.032 0.000 2.539 59 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 59 H CA 0.000 56.031 56.048 -0.029 0.000 1.023 59 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 59 H HN 0.000 nan 8.280 nan 0.000 0.496