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 1n13_1_K DATA FIRST_RESID 10 DATA SEQUENCE AYFKLPNTVS LVAGSSEGET PLNAFDGALL NAGIGNVNLI RIS 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.686 177.584 0.170 0.000 1.274 10 A CA 0.000 52.141 52.037 0.174 0.000 0.836 10 A CB 0.000 19.111 19.000 0.185 0.000 0.831 11 Y N -0.546 119.650 120.300 -0.174 0.000 2.616 11 Y HA 0.008 4.558 4.550 0.000 0.000 0.296 11 Y C 1.562 177.325 175.900 -0.228 0.000 1.154 11 Y CA 0.762 58.721 58.100 -0.234 0.000 1.325 11 Y CB -0.082 38.178 38.460 -0.332 0.000 1.007 11 Y HN 0.419 nan 8.280 nan 0.000 0.542 12 F N 0.179 120.217 119.950 0.147 0.000 2.789 12 F HA 0.054 4.581 4.527 -0.000 0.000 0.300 12 F C 1.049 176.877 175.800 0.046 0.000 1.132 12 F CA 0.080 58.128 58.000 0.080 0.000 1.404 12 F CB -0.280 38.756 39.000 0.061 0.000 1.114 12 F HN -0.149 nan 8.300 nan 0.000 0.584 13 K N -0.162 120.343 120.400 0.175 0.000 2.632 13 K HA 0.479 4.799 4.320 0.000 0.000 0.267 13 K C -0.175 176.449 176.600 0.040 0.000 1.028 13 K CA -0.891 55.453 56.287 0.096 0.000 1.045 13 K CB 0.594 33.136 32.500 0.070 0.000 1.400 13 K HN -0.141 nan 8.250 nan 0.000 0.522 14 L N 2.122 123.356 121.223 0.017 0.000 2.417 14 L HA 0.229 4.569 4.340 0.000 0.000 0.268 14 L C -1.973 174.871 176.870 -0.043 0.000 1.158 14 L CA -1.971 52.864 54.840 -0.007 0.000 0.819 14 L CB 0.172 42.230 42.059 -0.002 0.000 1.112 14 L HN 0.321 nan 8.230 nan 0.000 0.458 15 P HA 0.035 nan 4.420 nan 0.000 0.266 15 P C -0.568 176.690 177.300 -0.071 0.000 1.195 15 P CA -0.022 63.023 63.100 -0.092 0.000 0.768 15 P CB 0.382 32.037 31.700 -0.074 0.000 0.838 16 N N -0.972 117.676 118.700 -0.087 0.000 2.197 16 N HA 0.090 4.830 4.740 0.000 0.000 0.228 16 N C -0.582 174.896 175.510 -0.054 0.000 1.212 16 N CA -0.317 52.697 53.050 -0.060 0.000 0.883 16 N CB 0.052 38.507 38.487 -0.054 0.000 1.107 16 N HN 0.377 nan 8.380 nan 0.000 0.519 17 T N -2.870 111.646 114.554 -0.063 0.000 2.900 17 T HA 0.730 5.080 4.350 0.000 0.000 0.303 17 T C -1.149 173.525 174.700 -0.044 0.000 1.142 17 T CA -0.739 61.331 62.100 -0.050 0.000 1.007 17 T CB 1.935 70.770 68.868 -0.054 0.000 1.156 17 T HN -0.162 nan 8.240 nan 0.000 0.490 18 V N 1.680 121.575 119.914 -0.032 0.000 2.760 18 V HA 0.727 4.847 4.120 0.000 0.000 0.309 18 V C -0.541 175.539 176.094 -0.022 0.000 1.077 18 V CA -0.734 61.550 62.300 -0.026 0.000 0.910 18 V CB 2.340 34.151 31.823 -0.020 0.000 1.008 18 V HN 1.136 nan 8.190 nan 0.000 0.424 19 S N 5.312 121.000 115.700 -0.021 0.000 2.561 19 S HA 0.647 5.117 4.470 0.000 0.000 0.303 19 S C -0.967 173.623 174.600 -0.016 0.000 1.110 19 S CA -0.597 57.592 58.200 -0.018 0.000 1.034 19 S CB 1.420 64.608 63.200 -0.020 0.000 1.010 19 S HN 0.427 nan 8.310 nan 0.000 0.482 20 L N 4.334 125.548 121.223 -0.015 0.000 2.265 20 L HA 0.630 4.970 4.340 0.000 0.000 0.288 20 L C 0.134 176.995 176.870 -0.016 0.000 1.058 20 L CA -0.358 54.474 54.840 -0.013 0.000 0.809 20 L CB 0.457 42.510 42.059 -0.011 0.000 1.179 20 L HN 0.578 nan 8.230 nan 0.000 0.429 21 V N 0.397 120.300 119.914 -0.019 0.000 3.040 21 V HA 1.073 5.193 4.120 0.000 0.000 0.312 21 V C -0.459 175.618 176.094 -0.029 0.000 1.115 21 V CA -0.811 61.474 62.300 -0.025 0.000 0.998 21 V CB 1.899 33.703 31.823 -0.031 0.000 1.042 21 V HN 0.918 nan 8.190 nan 0.000 0.433 22 A N 0.759 123.559 122.820 -0.033 0.000 2.604 22 A HA 1.054 5.374 4.320 0.000 0.000 0.295 22 A C -0.266 177.293 177.584 -0.043 0.000 1.067 22 A CA -0.044 51.971 52.037 -0.036 0.000 0.683 22 A CB 1.546 20.532 19.000 -0.023 0.000 1.281 22 A HN 2.474 nan 8.150 nan 0.000 0.407 23 G N -0.481 108.288 108.800 -0.052 0.000 2.576 23 G HA2 0.823 4.783 3.960 0.000 0.000 0.290 23 G HA3 0.823 4.783 3.960 0.000 0.000 0.290 23 G C -0.773 174.096 174.900 -0.053 0.000 1.442 23 G CA 0.335 45.403 45.100 -0.054 0.000 0.792 23 G HN 2.113 nan 8.290 nan 0.000 0.491 24 S N -1.597 114.077 115.700 -0.044 0.000 2.607 24 S HA 0.908 5.378 4.470 0.000 0.000 0.273 24 S C -0.782 173.801 174.600 -0.029 0.000 1.148 24 S CA -0.049 58.131 58.200 -0.033 0.000 0.833 24 S CB 1.889 65.079 63.200 -0.016 0.000 1.130 24 S HN 2.085 nan 8.310 nan 0.000 0.470 25 S N 0.057 115.746 115.700 -0.018 0.000 2.597 25 S HA 0.446 4.916 4.470 0.000 0.000 0.274 25 S C -1.938 172.664 174.600 0.003 0.000 1.132 25 S CA -0.607 57.586 58.200 -0.012 0.000 0.835 25 S CB 1.436 64.623 63.200 -0.021 0.000 1.092 25 S HN 0.753 nan 8.310 nan 0.000 0.457 26 E N 0.557 120.760 120.200 0.005 0.000 2.312 26 E HA 0.685 5.035 4.350 0.000 0.000 0.259 26 E C 0.244 176.853 176.600 0.015 0.000 1.122 26 E CA -0.301 56.106 56.400 0.011 0.000 0.922 26 E CB 1.513 31.218 29.700 0.008 0.000 1.109 26 E HN 0.870 nan 8.360 nan 0.000 0.442 27 G N 0.121 108.933 108.800 0.020 0.000 2.673 27 G HA2 0.176 4.136 3.960 0.000 0.000 0.292 27 G HA3 0.176 4.136 3.960 0.000 0.000 0.292 27 G C -0.062 174.852 174.900 0.022 0.000 1.450 27 G CA -0.510 44.605 45.100 0.024 0.000 0.837 27 G HN 0.378 nan 8.290 nan 0.000 0.505 28 E N -0.817 119.396 120.200 0.020 0.000 2.274 28 E HA 0.033 4.383 4.350 0.000 0.000 0.194 28 E C 1.170 177.780 176.600 0.018 0.000 0.996 28 E CA 1.348 57.758 56.400 0.017 0.000 0.840 28 E CB 0.215 29.924 29.700 0.014 0.000 0.772 28 E HN 0.612 nan 8.360 nan 0.000 0.491 29 T N -3.979 110.589 114.554 0.024 0.000 2.864 29 T HA 0.246 4.596 4.350 0.000 0.000 0.299 29 T C -2.561 172.160 174.700 0.035 0.000 1.166 29 T CA -1.934 60.180 62.100 0.024 0.000 1.007 29 T CB 1.981 70.861 68.868 0.020 0.000 1.219 29 T HN -0.376 nan 8.240 nan 0.000 0.506 30 P HA -0.036 nan 4.420 nan 0.000 0.215 30 P C 1.626 178.969 177.300 0.073 0.000 1.153 30 P CA 0.382 63.507 63.100 0.042 0.000 0.853 30 P CB 0.029 31.737 31.700 0.012 0.000 0.788 31 L N -0.560 120.693 121.223 0.050 0.000 2.093 31 L HA -0.126 4.214 4.340 0.000 0.000 0.208 31 L C 1.633 178.583 176.870 0.134 0.000 1.085 31 L CA 1.928 56.815 54.840 0.079 0.000 0.755 31 L CB -1.474 40.603 42.059 0.030 0.000 0.904 31 L HN -0.086 nan 8.230 nan 0.000 0.435 32 N N -0.957 117.795 118.700 0.086 0.000 2.270 32 N HA -0.087 4.653 4.740 0.000 0.000 0.181 32 N C 1.831 177.387 175.510 0.077 0.000 1.016 32 N CA 1.045 54.139 53.050 0.073 0.000 0.870 32 N CB -0.208 38.305 38.487 0.044 0.000 0.979 32 N HN 0.442 nan 8.380 nan 0.000 0.431 33 A N 0.427 123.300 122.820 0.088 0.000 1.898 33 A HA -0.120 4.200 4.320 0.000 0.000 0.216 33 A C 1.940 179.586 177.584 0.102 0.000 1.181 33 A CA 0.880 52.964 52.037 0.077 0.000 0.620 33 A CB -0.829 18.215 19.000 0.074 0.000 0.819 33 A HN 0.371 nan 8.150 nan 0.000 0.442 34 F N 1.153 121.103 119.950 0.000 0.000 2.102 34 F HA -0.179 4.348 4.527 0.000 0.000 0.298 34 F C 1.906 177.706 175.800 0.001 0.000 1.105 34 F CA 2.128 60.128 58.000 0.000 0.000 1.239 34 F CB -0.312 38.689 39.000 0.001 0.000 0.991 34 F HN 0.340 nan 8.300 nan 0.000 0.474 35 D N -0.187 120.279 120.400 0.109 0.000 2.123 35 D HA -0.146 4.494 4.640 0.000 0.000 0.196 35 D C 2.462 178.721 176.300 -0.069 0.000 0.992 35 D CA 1.688 55.692 54.000 0.008 0.000 0.833 35 D CB -0.884 39.959 40.800 0.072 0.000 0.954 35 D HN 0.354 nan 8.370 nan 0.000 0.455 36 G N -0.065 108.715 108.800 -0.035 0.000 2.422 36 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 36 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 36 G C 1.695 176.546 174.900 -0.082 0.000 1.146 36 G CA 1.149 46.223 45.100 -0.043 0.000 0.769 36 G HN 0.437 nan 8.290 nan 0.000 0.547 37 A N 0.573 123.317 122.820 -0.127 0.000 1.930 37 A HA 0.152 4.472 4.320 0.000 0.000 0.217 37 A C 2.403 179.864 177.584 -0.205 0.000 1.175 37 A CA 1.058 53.001 52.037 -0.156 0.000 0.627 37 A CB -0.302 18.593 19.000 -0.174 0.000 0.815 37 A HN 0.339 nan 8.150 nan 0.000 0.443 38 L N -0.797 120.245 121.223 -0.300 0.000 2.056 38 L HA -0.149 4.191 4.340 0.000 0.000 0.207 38 L C 2.552 179.338 176.870 -0.139 0.000 1.078 38 L CA 1.028 55.713 54.840 -0.258 0.000 0.749 38 L CB -0.769 41.108 42.059 -0.304 0.000 0.901 38 L HN 0.361 nan 8.230 nan 0.000 0.433 39 L N -0.020 121.137 121.223 -0.110 0.000 2.046 39 L HA -0.240 4.100 4.340 0.000 0.000 0.208 39 L C 2.531 179.366 176.870 -0.058 0.000 1.077 39 L CA 1.393 56.194 54.840 -0.066 0.000 0.747 39 L CB -0.650 41.380 42.059 -0.047 0.000 0.896 39 L HN 0.437 nan 8.230 nan 0.000 0.432 40 N N 0.248 118.910 118.700 -0.064 0.000 2.223 40 N HA -0.175 4.565 4.740 0.000 0.000 0.185 40 N C 1.726 177.206 175.510 -0.051 0.000 1.016 40 N CA 1.266 54.286 53.050 -0.051 0.000 0.863 40 N CB 0.175 38.632 38.487 -0.050 0.000 0.983 40 N HN 0.328 nan 8.380 nan 0.000 0.429 41 A N -0.136 122.643 122.820 -0.068 0.000 2.067 41 A HA 0.241 4.561 4.320 0.000 0.000 0.217 41 A C 1.546 179.100 177.584 -0.049 0.000 1.156 41 A CA 1.300 53.300 52.037 -0.061 0.000 0.683 41 A CB -0.328 18.624 19.000 -0.081 0.000 0.808 41 A HN 0.493 nan 8.150 nan 0.000 0.455 42 G N -0.754 108.016 108.800 -0.049 0.000 2.163 42 G HA2 -0.202 3.758 3.960 0.000 0.000 0.213 42 G HA3 -0.202 3.758 3.960 0.000 0.000 0.213 42 G C 0.457 175.336 174.900 -0.036 0.000 0.991 42 G CA 0.206 45.284 45.100 -0.037 0.000 0.653 42 G HN 1.243 nan 8.290 nan 0.000 0.518 43 I N -2.366 118.174 120.570 -0.049 0.000 3.569 43 I HA 0.593 4.763 4.170 0.000 0.000 0.334 43 I C 1.412 177.501 176.117 -0.048 0.000 1.570 43 I CA 0.135 61.410 61.300 -0.042 0.000 1.082 43 I CB 0.313 38.288 38.000 -0.041 0.000 1.323 43 I HN 0.014 nan 8.210 nan 0.000 0.489 44 G N 1.479 110.249 108.800 -0.049 0.000 2.534 44 G HA2 -0.096 3.864 3.960 0.000 0.000 0.217 44 G HA3 -0.096 3.864 3.960 0.000 0.000 0.217 44 G C 0.789 175.678 174.900 -0.018 0.000 1.128 44 G CA 0.310 45.382 45.100 -0.046 0.000 0.784 44 G HN 0.583 nan 8.290 nan 0.000 0.542 45 N N -0.500 118.193 118.700 -0.011 0.000 2.273 45 N HA 0.302 5.042 4.740 0.000 0.000 0.231 45 N C -0.429 175.085 175.510 0.006 0.000 1.134 45 N CA -0.351 52.699 53.050 -0.000 0.000 0.856 45 N CB 1.478 39.964 38.487 -0.001 0.000 1.068 45 N HN 0.252 nan 8.380 nan 0.000 0.510 46 V N -3.003 116.915 119.914 0.007 0.000 3.074 46 V HA 0.523 4.643 4.120 0.000 0.000 0.314 46 V C -0.755 175.354 176.094 0.024 0.000 1.117 46 V CA -1.205 61.103 62.300 0.014 0.000 1.014 46 V CB 1.994 33.823 31.823 0.010 0.000 1.057 46 V HN -0.014 nan 8.190 nan 0.000 0.438 47 N N 2.291 121.008 118.700 0.029 0.000 2.434 47 N HA 0.490 5.230 4.740 0.000 0.000 0.272 47 N C -0.864 174.671 175.510 0.041 0.000 1.040 47 N CA -0.191 52.883 53.050 0.039 0.000 0.956 47 N CB 1.681 40.189 38.487 0.035 0.000 1.108 47 N HN 0.659 nan 8.380 nan 0.000 0.481 48 L N 3.377 124.635 121.223 0.059 0.000 2.265 48 L HA 0.409 4.749 4.340 0.000 0.000 0.288 48 L C 0.087 176.989 176.870 0.053 0.000 1.058 48 L CA -0.570 54.305 54.840 0.059 0.000 0.809 48 L CB 0.993 43.107 42.059 0.091 0.000 1.179 48 L HN 0.264 nan 8.230 nan 0.000 0.429 49 I N 4.296 124.889 120.570 0.039 0.000 2.337 49 I HA 0.252 4.422 4.170 0.000 0.000 0.285 49 I C 0.496 176.631 176.117 0.030 0.000 1.041 49 I CA -0.315 61.004 61.300 0.031 0.000 1.199 49 I CB 1.052 39.067 38.000 0.025 0.000 1.370 49 I HN 0.647 nan 8.210 nan 0.000 0.470 50 R N 7.028 127.547 120.500 0.032 0.000 2.458 50 R HA 0.267 4.607 4.340 0.000 0.000 0.303 50 R C -0.126 176.186 176.300 0.020 0.000 1.013 50 R CA -0.058 56.060 56.100 0.030 0.000 1.026 50 R CB 0.415 30.732 30.300 0.029 0.000 0.948 50 R HN 0.651 nan 8.270 nan 0.000 0.417 51 I N 1.214 121.795 120.570 0.018 0.000 2.498 51 I HA 0.531 4.701 4.170 0.000 0.000 0.301 51 I C -0.281 175.843 176.117 0.012 0.000 0.984 51 I CA -0.640 60.667 61.300 0.013 0.000 1.204 51 I CB 2.088 40.094 38.000 0.010 0.000 1.362 51 I HN 0.612 nan 8.210 nan 0.000 0.471 52 S N 0.000 115.705 115.700 0.009 0.000 2.498 52 S HA 0.000 4.470 4.470 0.000 0.000 0.327 52 S CA 0.000 58.205 58.200 0.008 0.000 1.107 52 S CB 0.000 63.204 63.200 0.007 0.000 0.593 52 S HN 0.000 nan 8.310 nan 0.000 0.517