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 2ltn_1_B DATA FIRST_RESID 1 DATA SEQUENCE VTSYTLSDVV SLKDVVPEWV RIGFSATTGA EYAAHEVLSW SFHSELSG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.069 176.094 -0.042 0.000 1.182 1 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 2 T N 3.302 117.829 114.554 -0.045 0.000 2.840 2 T HA 0.670 5.020 4.350 -0.000 0.000 0.287 2 T C -0.286 174.312 174.700 -0.170 0.000 0.991 2 T CA -0.487 61.538 62.100 -0.125 0.000 0.964 2 T CB 1.755 70.582 68.868 -0.068 0.000 0.954 2 T HN 0.602 nan 8.240 nan 0.000 0.438 3 S N 1.958 117.484 115.700 -0.290 0.000 2.568 3 S HA 0.757 5.227 4.470 -0.000 0.000 0.302 3 S C -1.469 172.849 174.600 -0.469 0.000 1.082 3 S CA -0.749 57.319 58.200 -0.220 0.000 1.009 3 S CB 0.969 64.109 63.200 -0.100 0.000 1.069 3 S HN 0.610 nan 8.310 nan 0.000 0.500 4 Y N 0.754 121.061 120.300 0.012 0.000 2.406 4 Y HA 0.560 5.109 4.550 -0.000 0.000 0.340 4 Y C 0.475 176.384 175.900 0.015 0.000 0.975 4 Y CA -0.791 57.317 58.100 0.012 0.000 1.056 4 Y CB 2.110 40.577 38.460 0.013 0.000 1.210 4 Y HN 0.692 nan 8.280 nan 0.000 0.448 5 T N 1.227 115.867 114.554 0.143 0.000 2.900 5 T HA 0.803 5.153 4.350 -0.000 0.000 0.295 5 T C -1.653 173.098 174.700 0.085 0.000 1.044 5 T CA -0.759 61.397 62.100 0.092 0.000 0.995 5 T CB 1.956 70.855 68.868 0.052 0.000 1.072 5 T HN 0.532 nan 8.240 nan 0.000 0.473 6 L N 1.211 122.475 121.223 0.068 0.000 2.482 6 L HA 0.837 5.177 4.340 -0.000 0.000 0.263 6 L C -1.213 175.682 176.870 0.042 0.000 0.957 6 L CA -0.056 54.816 54.840 0.053 0.000 0.836 6 L CB 2.381 44.472 42.059 0.053 0.000 1.324 6 L HN 0.951 nan 8.230 nan 0.000 0.406 7 S N 2.637 118.357 115.700 0.034 0.000 2.564 7 S HA 0.836 5.306 4.470 -0.000 0.000 0.274 7 S C -1.822 172.792 174.600 0.023 0.000 1.124 7 S CA -0.648 57.569 58.200 0.028 0.000 0.869 7 S CB 2.054 65.269 63.200 0.025 0.000 1.105 7 S HN 0.757 nan 8.310 nan 0.000 0.472 8 D N 0.274 120.687 120.400 0.021 0.000 2.671 8 D HA 0.322 4.962 4.640 -0.000 0.000 0.273 8 D C -1.503 174.806 176.300 0.015 0.000 1.264 8 D CA -0.299 53.711 54.000 0.017 0.000 0.788 8 D CB 2.121 42.931 40.800 0.017 0.000 1.324 8 D HN 0.298 nan 8.370 nan 0.000 0.424 9 V N 1.521 121.442 119.914 0.012 0.000 2.432 9 V HA 0.454 4.574 4.120 -0.000 0.000 0.275 9 V C -0.094 176.006 176.094 0.010 0.000 1.043 9 V CA -0.352 61.954 62.300 0.010 0.000 0.925 9 V CB 1.324 33.151 31.823 0.008 0.000 0.985 9 V HN 0.322 nan 8.190 nan 0.000 0.466 10 V N 3.993 123.913 119.914 0.010 0.000 2.525 10 V HA 0.313 4.433 4.120 -0.000 0.000 0.299 10 V C 0.179 176.277 176.094 0.006 0.000 1.034 10 V CA -0.414 61.891 62.300 0.009 0.000 0.863 10 V CB 2.002 33.833 31.823 0.013 0.000 0.999 10 V HN 0.785 nan 8.190 nan 0.000 0.423 11 S N 4.348 120.050 115.700 0.003 0.000 3.036 11 S HA 0.212 4.682 4.470 -0.000 0.000 0.301 11 S C 1.159 175.758 174.600 -0.001 0.000 1.205 11 S CA -0.497 57.703 58.200 -0.000 0.000 0.999 11 S CB -0.185 63.015 63.200 -0.001 0.000 1.337 11 S HN 0.619 nan 8.310 nan 0.000 0.515 12 L N 5.094 126.316 121.223 -0.002 0.000 2.051 12 L HA -0.124 4.216 4.340 -0.000 0.000 0.214 12 L C 2.354 179.219 176.870 -0.009 0.000 1.076 12 L CA 1.938 56.776 54.840 -0.003 0.000 0.758 12 L CB -0.646 41.410 42.059 -0.004 0.000 0.890 12 L HN 0.594 nan 8.230 nan 0.000 0.433 13 K N -0.907 119.485 120.400 -0.015 0.000 2.152 13 K HA -0.181 4.138 4.320 -0.000 0.000 0.206 13 K C 1.278 177.870 176.600 -0.012 0.000 1.048 13 K CA 1.671 57.946 56.287 -0.019 0.000 0.933 13 K CB -0.027 32.460 32.500 -0.022 0.000 0.721 13 K HN 0.412 nan 8.250 nan 0.000 0.447 14 D N -0.469 119.927 120.400 -0.006 0.000 2.350 14 D HA -0.025 4.614 4.640 -0.000 0.000 0.213 14 D C 1.348 177.648 176.300 0.000 0.000 1.031 14 D CA 0.459 54.458 54.000 -0.003 0.000 0.861 14 D CB 0.755 41.554 40.800 -0.001 0.000 0.926 14 D HN 0.078 nan 8.370 nan 0.000 0.520 15 V N 0.237 120.151 119.914 0.000 0.000 2.911 15 V HA 0.041 4.161 4.120 -0.000 0.000 0.237 15 V C 1.013 177.110 176.094 0.005 0.000 1.156 15 V CA 0.267 62.569 62.300 0.003 0.000 1.180 15 V CB 0.823 32.648 31.823 0.005 0.000 0.932 15 V HN 0.005 nan 8.190 nan 0.000 0.483 16 V N -1.364 118.552 119.914 0.003 0.000 2.975 16 V HA 0.680 4.800 4.120 -0.000 0.000 0.318 16 V C -2.495 173.603 176.094 0.006 0.000 1.077 16 V CA -2.164 60.140 62.300 0.007 0.000 1.000 16 V CB 0.758 32.584 31.823 0.006 0.000 1.066 16 V HN 0.225 nan 8.190 nan 0.000 0.452 17 P HA 0.207 nan 4.420 nan 0.000 0.273 17 P C 0.703 178.006 177.300 0.004 0.000 1.250 17 P CA -0.174 62.946 63.100 0.032 0.000 0.793 17 P CB 0.616 32.358 31.700 0.070 0.000 1.011 18 E N -0.325 119.872 120.200 -0.006 0.000 2.110 18 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 18 E C -0.484 175.921 176.600 -0.325 0.000 0.988 18 E CA 0.869 57.176 56.400 -0.155 0.000 0.804 18 E CB 0.008 29.622 29.700 -0.142 0.000 0.745 18 E HN 0.399 nan 8.360 nan 0.000 0.458 19 W N 0.703 121.998 121.300 -0.008 0.000 2.529 19 W HA 0.411 5.071 4.660 -0.000 0.000 0.321 19 W C -0.466 176.042 176.519 -0.018 0.000 1.047 19 W CA -0.966 56.371 57.345 -0.013 0.000 1.216 19 W CB 1.627 31.078 29.460 -0.016 0.000 1.357 19 W HN -0.160 nan 8.180 nan 0.000 0.489 20 V N 0.191 120.216 119.914 0.184 0.000 3.158 20 V HA 0.695 4.815 4.120 -0.000 0.000 0.311 20 V C -0.603 175.529 176.094 0.063 0.000 1.181 20 V CA -1.829 60.526 62.300 0.092 0.000 1.054 20 V CB 2.106 33.947 31.823 0.031 0.000 1.085 20 V HN 0.573 nan 8.190 nan 0.000 0.446 21 R N 1.002 121.511 120.500 0.016 0.000 2.711 21 R HA 0.778 5.118 4.340 -0.000 0.000 0.284 21 R C -0.805 175.458 176.300 -0.060 0.000 0.968 21 R CA -0.657 55.428 56.100 -0.025 0.000 0.924 21 R CB 2.124 32.416 30.300 -0.013 0.000 1.162 21 R HN 0.949 nan 8.270 nan 0.000 0.465 22 I N -1.707 118.797 120.570 -0.111 0.000 2.750 22 I HA 0.932 5.102 4.170 -0.000 0.000 0.308 22 I C 0.034 176.109 176.117 -0.069 0.000 1.016 22 I CA -0.598 60.631 61.300 -0.119 0.000 1.098 22 I CB 2.384 40.243 38.000 -0.236 0.000 1.279 22 I HN 0.683 nan 8.210 nan 0.000 0.454 23 G N 2.715 111.395 108.800 -0.201 0.000 2.340 23 G HA2 0.465 4.425 3.960 -0.000 0.000 0.299 23 G HA3 0.465 4.425 3.960 -0.000 0.000 0.299 23 G C -1.976 172.536 174.900 -0.646 0.000 1.291 23 G CA -0.855 44.018 45.100 -0.378 0.000 0.841 23 G HN 0.591 nan 8.290 nan 0.000 0.500 24 F N 0.690 120.514 119.950 -0.210 0.000 2.561 24 F HA 0.754 5.281 4.527 -0.000 0.000 0.321 24 F C 0.645 176.361 175.800 -0.140 0.000 1.065 24 F CA -0.526 57.344 58.000 -0.216 0.000 0.934 24 F CB 2.859 41.673 39.000 -0.310 0.000 1.215 24 F HN 0.634 nan 8.300 nan 0.000 0.471 25 S N 1.235 116.981 115.700 0.077 0.000 2.549 25 S HA 0.960 5.430 4.470 -0.000 0.000 0.280 25 S C -1.205 173.344 174.600 -0.084 0.000 1.109 25 S CA -0.769 57.427 58.200 -0.007 0.000 0.905 25 S CB 1.980 65.164 63.200 -0.026 0.000 1.081 25 S HN 1.043 nan 8.310 nan 0.000 0.477 26 A N 1.368 124.097 122.820 -0.151 0.000 2.515 26 A HA 0.970 5.290 4.320 -0.000 0.000 0.298 26 A C -0.298 177.118 177.584 -0.280 0.000 1.059 26 A CA -0.588 51.228 52.037 -0.368 0.000 0.698 26 A CB 1.538 20.155 19.000 -0.638 0.000 1.289 26 A HN 1.745 nan 8.150 nan 0.000 0.404 27 T N -1.428 112.945 114.554 -0.302 0.000 2.864 27 T HA 0.862 5.212 4.350 -0.000 0.000 0.299 27 T C -0.261 174.428 174.700 -0.018 0.000 1.166 27 T CA -0.047 61.983 62.100 -0.116 0.000 1.007 27 T CB 1.494 70.327 68.868 -0.057 0.000 1.219 27 T HN 1.782 nan 8.240 nan 0.000 0.506 28 T N -1.747 112.835 114.554 0.046 0.000 2.901 28 T HA 0.893 5.242 4.350 -0.000 0.000 0.293 28 T C 0.354 175.104 174.700 0.084 0.000 1.084 28 T CA -0.200 61.975 62.100 0.124 0.000 1.008 28 T CB 1.666 70.650 68.868 0.194 0.000 1.170 28 T HN 1.178 nan 8.240 nan 0.000 0.509 29 G N -0.306 108.560 108.800 0.109 0.000 3.291 29 G HA2 0.607 4.567 3.960 -0.000 0.000 0.173 29 G HA3 0.607 4.567 3.960 -0.000 0.000 0.173 29 G C 1.139 176.106 174.900 0.112 0.000 1.099 29 G CA -0.088 45.060 45.100 0.080 0.000 0.794 29 G HN 1.046 nan 8.290 nan 0.000 0.651 30 A N -0.597 122.278 122.820 0.091 0.000 1.933 30 A HA 0.195 4.514 4.320 -0.000 0.000 0.218 30 A C 1.069 178.760 177.584 0.178 0.000 1.175 30 A CA 1.262 53.364 52.037 0.109 0.000 0.628 30 A CB -0.407 18.631 19.000 0.064 0.000 0.814 30 A HN 0.536 nan 8.150 nan 0.000 0.444 31 E N -1.574 118.698 120.200 0.121 0.000 2.248 31 E HA 0.551 4.900 4.350 -0.000 0.000 0.272 31 E C -0.990 175.692 176.600 0.136 0.000 1.008 31 E CA -0.540 55.881 56.400 0.035 0.000 0.856 31 E CB 1.130 30.803 29.700 -0.045 0.000 1.120 31 E HN 0.579 nan 8.360 nan 0.000 0.397 32 Y N -0.944 119.362 120.300 0.010 0.000 2.744 32 Y HA 0.837 5.386 4.550 -0.000 0.000 0.330 32 Y C -1.291 174.599 175.900 -0.017 0.000 1.263 32 Y CA -1.247 56.866 58.100 0.021 0.000 1.065 32 Y CB 1.016 39.488 38.460 0.020 0.000 1.306 32 Y HN 0.573 nan 8.280 nan 0.000 0.459 33 A N 0.562 123.501 122.820 0.197 0.000 2.567 33 A HA 0.803 5.123 4.320 -0.000 0.000 0.291 33 A C -1.568 175.968 177.584 -0.081 0.000 1.048 33 A CA -0.615 51.410 52.037 -0.021 0.000 0.661 33 A CB 0.472 19.305 19.000 -0.277 0.000 1.288 33 A HN 1.783 nan 8.150 nan 0.000 0.424 34 A N 0.935 123.686 122.820 -0.115 0.000 2.340 34 A HA 0.672 4.992 4.320 -0.000 0.000 0.268 34 A C -0.322 177.093 177.584 -0.281 0.000 1.100 34 A CA -0.177 51.809 52.037 -0.086 0.000 0.803 34 A CB 0.106 19.082 19.000 -0.041 0.000 1.043 34 A HN 0.776 nan 8.150 nan 0.000 0.488 35 H N 1.523 120.578 119.070 -0.026 0.000 2.727 35 H HA 0.427 4.983 4.556 -0.000 0.000 0.330 35 H C -1.022 174.254 175.328 -0.088 0.000 0.986 35 H CA -0.290 55.723 56.048 -0.058 0.000 1.251 35 H CB 1.372 31.097 29.762 -0.062 0.000 1.493 35 H HN 0.805 nan 8.280 nan 0.000 0.515 36 E N 1.767 121.958 120.200 -0.016 0.000 2.343 36 E HA 0.477 4.827 4.350 -0.000 0.000 0.270 36 E C -0.975 175.536 176.600 -0.149 0.000 0.895 36 E CA -0.976 55.381 56.400 -0.072 0.000 0.767 36 E CB 3.372 33.041 29.700 -0.052 0.000 1.248 36 E HN 0.145 nan 8.360 nan 0.000 0.440 37 V N 3.225 123.019 119.914 -0.199 0.000 2.495 37 V HA 0.228 4.348 4.120 -0.000 0.000 0.298 37 V C 0.517 176.538 176.094 -0.122 0.000 1.031 37 V CA -0.395 61.736 62.300 -0.282 0.000 0.871 37 V CB 1.433 32.904 31.823 -0.587 0.000 0.988 37 V HN 0.683 nan 8.190 nan 0.000 0.432 38 L N 2.829 124.003 121.223 -0.081 0.000 2.470 38 L HA 0.317 4.657 4.340 -0.000 0.000 0.219 38 L C 0.694 177.591 176.870 0.045 0.000 1.071 38 L CA 0.464 55.298 54.840 -0.009 0.000 0.850 38 L CB 0.599 42.654 42.059 -0.006 0.000 1.040 38 L HN 0.805 nan 8.230 nan 0.000 0.475 39 S N -2.152 113.594 115.700 0.077 0.000 2.552 39 S HA 0.516 4.986 4.470 -0.000 0.000 0.272 39 S C -2.140 172.645 174.600 0.309 0.000 1.150 39 S CA -0.709 57.593 58.200 0.170 0.000 0.849 39 S CB 2.350 65.628 63.200 0.130 0.000 1.113 39 S HN 0.148 nan 8.310 nan 0.000 0.458 40 W N 2.484 123.860 121.300 0.127 0.000 3.439 40 W HA 0.696 5.356 4.660 -0.000 0.000 0.323 40 W C -1.301 175.323 176.519 0.174 0.000 1.174 40 W CA -0.331 57.135 57.345 0.201 0.000 1.224 40 W CB 1.721 31.358 29.460 0.296 0.000 1.348 40 W HN 1.299 nan 8.180 nan 0.000 0.498 41 S N 4.643 120.548 115.700 0.343 0.000 2.548 41 S HA 0.884 5.354 4.470 -0.000 0.000 0.286 41 S C -1.620 173.042 174.600 0.104 0.000 1.098 41 S CA -0.613 57.641 58.200 0.090 0.000 0.930 41 S CB 2.647 65.912 63.200 0.108 0.000 1.070 41 S HN 0.595 nan 8.310 nan 0.000 0.480 42 F N 2.111 121.965 119.950 -0.160 0.000 2.608 42 F HA 0.604 5.131 4.527 -0.000 0.000 0.309 42 F C -1.128 174.669 175.800 -0.005 0.000 1.103 42 F CA -0.296 57.641 58.000 -0.106 0.000 0.954 42 F CB 1.851 40.682 39.000 -0.280 0.000 1.267 42 F HN 0.984 nan 8.300 nan 0.000 0.444 43 H N 3.402 121.922 119.070 -0.917 0.000 2.865 43 H HA 0.611 5.167 4.556 -0.000 0.000 0.362 43 H C -1.886 172.929 175.328 -0.855 0.000 1.114 43 H CA -0.279 55.409 56.048 -0.600 0.000 1.208 43 H CB 2.170 31.760 29.762 -0.287 0.000 1.727 43 H HN 0.769 nan 8.280 nan 0.000 0.534 44 S N 3.358 118.414 115.700 -1.073 0.000 2.570 44 S HA 0.493 4.963 4.470 -0.000 0.000 0.286 44 S C -0.797 173.432 174.600 -0.617 0.000 1.099 44 S CA -0.997 56.824 58.200 -0.632 0.000 0.913 44 S CB 3.039 66.127 63.200 -0.187 0.000 1.085 44 S HN 0.734 nan 8.310 nan 0.000 0.480 45 E N 0.929 120.948 120.200 -0.302 0.000 2.281 45 E HA 0.506 4.856 4.350 -0.000 0.000 0.266 45 E C -2.091 174.451 176.600 -0.097 0.000 0.893 45 E CA -0.744 55.560 56.400 -0.160 0.000 0.798 45 E CB 1.399 31.088 29.700 -0.017 0.000 1.245 45 E HN 0.609 nan 8.360 nan 0.000 0.410 46 L N 4.072 125.242 121.223 -0.090 0.000 2.280 46 L HA 0.442 4.782 4.340 -0.000 0.000 0.287 46 L C -0.005 176.831 176.870 -0.056 0.000 1.023 46 L CA 0.224 55.015 54.840 -0.082 0.000 0.819 46 L CB 1.644 43.633 42.059 -0.116 0.000 1.212 46 L HN 0.557 nan 8.230 nan 0.000 0.420 47 S N 2.661 118.335 115.700 -0.043 0.000 2.558 47 S HA 0.559 5.029 4.470 -0.000 0.000 0.217 47 S C 0.500 175.082 174.600 -0.030 0.000 0.975 47 S CA 0.416 58.599 58.200 -0.029 0.000 0.912 47 S CB -0.025 63.163 63.200 -0.019 0.000 0.776 47 S HN 0.949 nan 8.310 nan 0.000 0.526 48 G N 0.000 108.776 108.800 -0.040 0.000 5.446 48 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 48 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 48 G CA 0.000 nan 45.100 nan 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925