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 1yit_1_U DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.281 176.300 -0.032 0.000 0.893 4 R CA 0.000 56.065 56.100 -0.059 0.000 0.921 4 R CB 0.000 30.237 30.300 -0.106 0.000 0.687 5 E N 0.618 120.788 120.200 -0.050 0.000 2.256 5 E HA 0.208 4.558 4.350 -0.000 0.000 0.268 5 E C -1.151 175.453 176.600 0.006 0.000 0.877 5 E CA -0.599 55.793 56.400 -0.012 0.000 0.757 5 E CB 2.005 31.691 29.700 -0.023 0.000 1.183 5 E HN 0.579 nan 8.360 nan 0.000 0.418 6 C N 5.159 124.493 119.300 0.056 0.000 2.531 6 C HA 0.001 4.461 4.460 -0.000 0.000 0.401 6 C C 0.971 175.992 174.990 0.052 0.000 1.473 6 C CA -0.182 58.892 59.018 0.093 0.000 1.472 6 C CB -1.020 26.820 27.740 0.167 0.000 2.429 6 C HN 0.712 nan 8.230 nan 0.000 0.620 7 D N 3.187 123.590 120.400 0.004 0.000 2.403 7 D HA -0.065 4.575 4.640 -0.000 0.000 0.227 7 D C 0.845 177.153 176.300 0.013 0.000 0.995 7 D CA 1.159 55.144 54.000 -0.025 0.000 0.928 7 D CB 0.028 40.795 40.800 -0.054 0.000 0.887 7 D HN 0.898 nan 8.370 nan 0.000 0.529 8 Y N 0.170 120.440 120.300 -0.051 0.000 2.543 8 Y HA -0.041 4.509 4.550 -0.000 0.000 0.249 8 Y C 2.451 178.354 175.900 0.004 0.000 1.081 8 Y CA 0.734 58.847 58.100 0.021 0.000 1.336 8 Y CB -0.535 38.031 38.460 0.176 0.000 1.208 8 Y HN 0.126 nan 8.280 nan 0.000 0.502 9 C N -0.025 119.376 119.300 0.167 0.000 2.446 9 C HA 0.409 4.869 4.460 -0.000 0.000 0.279 9 C C 2.050 177.022 174.990 -0.029 0.000 1.366 9 C CA 0.675 59.698 59.018 0.009 0.000 1.763 9 C CB -0.632 27.230 27.740 0.203 0.000 1.929 9 C HN 1.013 nan 8.230 nan 0.000 0.509 10 G N 0.639 109.451 108.800 0.020 0.000 2.194 10 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.236 10 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.236 10 G C 0.293 175.208 174.900 0.025 0.000 0.987 10 G CA 0.942 46.041 45.100 -0.002 0.000 0.635 10 G HN 1.166 nan 8.290 nan 0.000 0.520 11 T N -0.856 113.735 114.554 0.062 0.000 2.726 11 T HA 0.495 4.845 4.350 -0.000 0.000 0.294 11 T C -0.104 174.631 174.700 0.059 0.000 1.013 11 T CA 0.110 62.249 62.100 0.065 0.000 0.996 11 T CB 1.305 70.231 68.868 0.096 0.000 1.016 11 T HN 0.067 nan 8.240 nan 0.000 0.529 12 D N 0.674 121.104 120.400 0.050 0.000 2.308 12 D HA 0.275 4.915 4.640 -0.000 0.000 0.251 12 D C 0.039 176.373 176.300 0.057 0.000 1.127 12 D CA -0.130 53.895 54.000 0.042 0.000 0.876 12 D CB 0.796 41.615 40.800 0.031 0.000 1.176 12 D HN 0.485 nan 8.370 nan 0.000 0.446 13 I N 2.229 122.834 120.570 0.057 0.000 2.308 13 I HA -0.028 4.142 4.170 -0.000 0.000 0.293 13 I C 0.783 176.935 176.117 0.059 0.000 1.078 13 I CA -0.551 60.793 61.300 0.073 0.000 1.292 13 I CB 0.367 38.421 38.000 0.090 0.000 1.423 13 I HN 0.222 nan 8.210 nan 0.000 0.493 14 E N 10.949 131.183 120.200 0.056 0.000 2.729 14 E HA -0.015 4.335 4.350 -0.000 0.000 0.246 14 E C -2.088 174.540 176.600 0.045 0.000 0.984 14 E CA -1.066 55.361 56.400 0.045 0.000 0.951 14 E CB 0.272 29.997 29.700 0.042 0.000 0.914 14 E HN 0.242 nan 8.360 nan 0.000 0.509 15 P HA 0.029 nan 4.420 nan 0.000 0.264 15 P C 0.489 177.811 177.300 0.037 0.000 1.183 15 P CA 1.033 64.155 63.100 0.038 0.000 0.763 15 P CB 0.668 32.385 31.700 0.029 0.000 0.807 16 G N 1.040 109.864 108.800 0.041 0.000 2.142 16 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.225 16 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.225 16 G C -0.013 174.910 174.900 0.040 0.000 1.015 16 G CA 0.107 45.228 45.100 0.036 0.000 0.716 16 G HN 0.760 nan 8.290 nan 0.000 0.508 17 T N -1.183 113.401 114.554 0.051 0.000 2.816 17 T HA 0.901 5.251 4.350 -0.000 0.000 0.299 17 T C 0.443 175.190 174.700 0.077 0.000 1.230 17 T CA 0.791 62.925 62.100 0.056 0.000 1.007 17 T CB 1.899 70.800 68.868 0.054 0.000 1.289 17 T HN 2.168 nan 8.240 nan 0.000 0.508 18 G N 0.861 109.710 108.800 0.081 0.000 2.746 18 G HA2 0.132 4.092 3.960 -0.000 0.000 0.685 18 G HA3 0.132 4.092 3.960 -0.000 0.000 0.685 18 G C -0.713 174.250 174.900 0.105 0.000 1.350 18 G CA -0.475 44.692 45.100 0.112 0.000 0.837 18 G HN 0.891 nan 8.290 nan 0.000 0.564 19 T N 0.796 115.435 114.554 0.142 0.000 2.907 19 T HA 0.704 5.054 4.350 -0.000 0.000 0.292 19 T C 0.090 174.879 174.700 0.148 0.000 1.043 19 T CA -0.372 61.803 62.100 0.125 0.000 1.003 19 T CB 1.834 70.767 68.868 0.109 0.000 1.084 19 T HN 0.873 nan 8.240 nan 0.000 0.483 20 M N 3.471 123.100 119.600 0.049 0.000 2.125 20 M HA 0.564 5.044 4.480 -0.000 0.000 0.321 20 M C -1.806 174.539 176.300 0.076 0.000 0.983 20 M CA -0.901 54.339 55.300 -0.101 0.000 0.934 20 M CB 0.792 33.172 32.600 -0.366 0.000 1.542 20 M HN 0.627 nan 8.290 nan 0.000 0.424 21 F N 6.149 126.101 119.950 0.004 0.000 2.405 21 F HA 0.505 5.032 4.527 -0.000 0.000 0.355 21 F C -1.201 174.528 175.800 -0.118 0.000 1.121 21 F CA -0.650 57.341 58.000 -0.016 0.000 1.112 21 F CB 0.945 40.012 39.000 0.112 0.000 1.126 21 F HN 0.265 nan 8.300 nan 0.000 0.481 22 V N 7.279 126.764 119.914 -0.715 0.000 2.368 22 V HA 0.173 4.293 4.120 -0.000 0.000 0.266 22 V C 0.590 176.084 176.094 -1.001 0.000 1.045 22 V CA -0.648 61.286 62.300 -0.611 0.000 0.899 22 V CB 0.098 31.744 31.823 -0.294 0.000 1.006 22 V HN 0.677 nan 8.190 nan 0.000 0.470 23 H N 3.180 121.852 119.070 -0.663 0.000 2.730 23 H HA 0.095 4.651 4.556 -0.000 0.000 0.376 23 H C 1.126 176.310 175.328 -0.239 0.000 1.299 23 H CA 0.056 55.832 56.048 -0.455 0.000 1.447 23 H CB 1.362 31.023 29.762 -0.168 0.000 1.493 23 H HN 0.548 nan 8.280 nan 0.000 0.619 24 K N 0.581 120.998 120.400 0.028 0.000 2.009 24 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 24 K C 1.380 177.987 176.600 0.012 0.000 1.049 24 K CA 2.198 58.496 56.287 0.017 0.000 0.929 24 K CB -0.219 32.312 32.500 0.052 0.000 0.714 24 K HN 0.656 nan 8.250 nan 0.000 0.440 25 D N -1.660 118.757 120.400 0.027 0.000 2.309 25 D HA -0.073 4.567 4.640 -0.000 0.000 0.212 25 D C 1.211 177.509 176.300 -0.004 0.000 0.968 25 D CA 1.408 55.412 54.000 0.006 0.000 0.882 25 D CB -0.007 40.790 40.800 -0.004 0.000 0.918 25 D HN 0.534 nan 8.370 nan 0.000 0.503 26 G N -0.907 107.891 108.800 -0.003 0.000 2.255 26 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.196 26 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.196 26 G C 0.528 175.427 174.900 -0.002 0.000 0.998 26 G CA 0.171 45.262 45.100 -0.015 0.000 0.656 26 G HN 0.788 nan 8.290 nan 0.000 0.490 27 A N 0.012 122.841 122.820 0.015 0.000 2.536 27 A HA 0.571 4.891 4.320 -0.000 0.000 0.234 27 A C 0.523 178.187 177.584 0.133 0.000 1.076 27 A CA 1.686 53.737 52.037 0.022 0.000 0.769 27 A CB 0.288 19.204 19.000 -0.139 0.000 1.020 27 A HN 0.866 nan 8.150 nan 0.000 0.508 28 T N 1.558 116.186 114.554 0.123 0.000 2.881 28 T HA 0.528 4.878 4.350 -0.000 0.000 0.291 28 T C -0.678 174.108 174.700 0.142 0.000 0.990 28 T CA -0.171 61.988 62.100 0.099 0.000 0.976 28 T CB 1.188 70.088 68.868 0.054 0.000 0.970 28 T HN 0.634 nan 8.240 nan 0.000 0.438 29 T N 3.762 118.376 114.554 0.100 0.000 2.809 29 T HA 0.350 4.700 4.350 -0.000 0.000 0.296 29 T C -0.568 174.017 174.700 -0.192 0.000 1.015 29 T CA -0.642 61.461 62.100 0.006 0.000 0.954 29 T CB 0.240 69.124 68.868 0.026 0.000 0.950 29 T HN 0.462 nan 8.240 nan 0.000 0.450 30 H N 2.142 121.097 119.070 -0.192 0.000 2.620 30 H HA 0.467 5.023 4.556 -0.000 0.000 0.313 30 H C -0.566 174.632 175.328 -0.216 0.000 1.075 30 H CA -0.372 55.614 56.048 -0.103 0.000 1.397 30 H CB 0.188 29.934 29.762 -0.026 0.000 1.446 30 H HN 0.479 nan 8.280 nan 0.000 0.493 31 F N 0.934 120.984 119.950 0.168 0.000 2.492 31 F HA 0.186 4.713 4.527 -0.000 0.000 0.327 31 F C 1.223 177.093 175.800 0.116 0.000 1.079 31 F CA -0.827 57.252 58.000 0.131 0.000 0.967 31 F CB 1.221 40.255 39.000 0.057 0.000 1.169 31 F HN 0.703 nan 8.300 nan 0.000 0.472 32 C N -1.230 118.258 119.300 0.314 0.000 2.512 32 C HA 0.422 4.882 4.460 -0.000 0.000 0.276 32 C C 0.725 175.814 174.990 0.165 0.000 1.368 32 C CA 0.368 59.510 59.018 0.206 0.000 1.755 32 C CB -1.308 26.541 27.740 0.182 0.000 2.008 32 C HN 0.736 nan 8.230 nan 0.000 0.511 33 S N 0.014 115.817 115.700 0.172 0.000 2.656 33 S HA 0.504 4.974 4.470 -0.000 0.000 0.273 33 S C 0.471 175.068 174.600 -0.006 0.000 1.168 33 S CA 0.422 58.667 58.200 0.076 0.000 0.817 33 S CB 0.996 64.236 63.200 0.067 0.000 1.146 33 S HN 0.760 nan 8.310 nan 0.000 0.475 34 S N 0.667 116.327 115.700 -0.065 0.000 2.406 34 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 34 S C 1.697 176.199 174.600 -0.164 0.000 1.020 34 S CA 1.041 59.150 58.200 -0.151 0.000 0.965 34 S CB -0.735 62.391 63.200 -0.122 0.000 0.798 34 S HN 0.791 nan 8.310 nan 0.000 0.488 35 K N 0.658 121.002 120.400 -0.093 0.000 2.044 35 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 35 K C 2.109 178.680 176.600 -0.049 0.000 1.049 35 K CA 1.994 58.234 56.287 -0.079 0.000 0.927 35 K CB -0.673 31.778 32.500 -0.081 0.000 0.713 35 K HN 0.523 nan 8.250 nan 0.000 0.443 36 C N 1.210 120.511 119.300 0.002 0.000 2.453 36 C HA -0.046 4.414 4.460 -0.000 0.000 0.277 36 C C 2.327 177.016 174.990 -0.501 0.000 1.262 36 C CA 0.931 59.879 59.018 -0.117 0.000 1.718 36 C CB -0.867 27.002 27.740 0.214 0.000 2.031 36 C HN 0.594 nan 8.230 nan 0.000 0.480 37 E N 1.248 121.079 120.200 -0.615 0.000 2.070 37 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 37 E C 1.792 178.044 176.600 -0.580 0.000 1.004 37 E CA 1.349 57.103 56.400 -1.077 0.000 0.805 37 E CB -0.348 28.704 29.700 -1.080 0.000 0.744 37 E HN 0.639 nan 8.360 nan 0.000 0.451 38 N N 0.874 119.350 118.700 -0.374 0.000 2.106 38 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 38 N C 1.567 176.983 175.510 -0.156 0.000 1.029 38 N CA 1.104 54.015 53.050 -0.232 0.000 0.848 38 N CB -0.434 37.955 38.487 -0.164 0.000 1.007 38 N HN 0.148 nan 8.380 nan 0.000 0.423 39 N N 1.127 119.753 118.700 -0.124 0.000 2.166 39 N HA -0.067 4.673 4.740 -0.000 0.000 0.186 39 N C 1.753 177.259 175.510 -0.006 0.000 1.019 39 N CA 1.380 54.438 53.050 0.014 0.000 0.856 39 N CB -0.236 38.379 38.487 0.214 0.000 0.993 39 N HN 0.242 nan 8.380 nan 0.000 0.426 40 A N 0.988 123.669 122.820 -0.232 0.000 1.877 40 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 40 A C 1.691 179.285 177.584 0.016 0.000 1.186 40 A CA 1.719 53.731 52.037 -0.042 0.000 0.620 40 A CB -0.597 18.343 19.000 -0.099 0.000 0.822 40 A HN 0.165 nan 8.150 nan 0.000 0.443 41 D N 0.008 120.352 120.400 -0.095 0.000 2.182 41 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 41 D C 1.702 177.989 176.300 -0.022 0.000 0.986 41 D CA 0.851 54.804 54.000 -0.078 0.000 0.847 41 D CB -0.311 40.398 40.800 -0.151 0.000 0.942 41 D HN 0.451 nan 8.370 nan 0.000 0.467 42 L N -0.315 120.904 121.223 -0.007 0.000 2.549 42 L HA -0.025 4.315 4.340 -0.000 0.000 0.229 42 L C 1.609 178.509 176.870 0.050 0.000 1.158 42 L CA 0.693 55.545 54.840 0.021 0.000 0.842 42 L CB -0.310 41.771 42.059 0.036 0.000 0.952 42 L HN 0.166 nan 8.230 nan 0.000 0.452 43 G N 0.172 109.014 108.800 0.070 0.000 2.157 43 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 43 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 43 G C 0.324 175.289 174.900 0.108 0.000 0.979 43 G CA -0.124 45.029 45.100 0.087 0.000 0.650 43 G HN 0.360 nan 8.290 nan 0.000 0.529 44 R N 0.594 121.178 120.500 0.140 0.000 2.560 44 R HA 0.562 4.902 4.340 -0.000 0.000 0.270 44 R C 0.054 176.476 176.300 0.204 0.000 1.074 44 R CA -0.220 55.972 56.100 0.153 0.000 1.140 44 R CB 0.702 31.109 30.300 0.178 0.000 1.073 44 R HN 0.498 nan 8.270 nan 0.000 0.527 45 E N 0.727 120.983 120.200 0.093 0.000 2.183 45 E HA 0.242 4.592 4.350 -0.000 0.000 0.271 45 E C 0.162 176.648 176.600 -0.190 0.000 0.919 45 E CA -0.530 55.861 56.400 -0.016 0.000 0.781 45 E CB 1.834 31.513 29.700 -0.035 0.000 1.140 45 E HN 0.672 nan 8.360 nan 0.000 0.402 46 A N 3.691 126.193 122.820 -0.528 0.000 2.009 46 A HA -0.304 4.016 4.320 -0.000 0.000 0.222 46 A C 1.947 179.291 177.584 -0.400 0.000 1.175 46 A CA 1.675 53.314 52.037 -0.663 0.000 0.651 46 A CB -0.558 17.922 19.000 -0.867 0.000 0.815 46 A HN 0.659 nan 8.150 nan 0.000 0.459 47 R N -0.205 120.133 120.500 -0.270 0.000 2.081 47 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 47 R C 1.178 177.382 176.300 -0.161 0.000 1.131 47 R CA 1.394 57.381 56.100 -0.189 0.000 0.960 47 R CB -0.701 29.521 30.300 -0.129 0.000 0.856 47 R HN 0.539 nan 8.270 nan 0.000 0.436 48 N N 1.168 119.789 118.700 -0.132 0.000 2.550 48 N HA -0.001 4.739 4.740 -0.000 0.000 0.186 48 N C 0.220 175.669 175.510 -0.101 0.000 1.110 48 N CA 0.646 53.645 53.050 -0.086 0.000 0.912 48 N CB 0.162 38.625 38.487 -0.039 0.000 0.968 48 N HN 0.232 nan 8.380 nan 0.000 0.448 49 L N 1.238 122.335 121.223 -0.211 0.000 2.264 49 L HA 0.237 4.577 4.340 -0.000 0.000 0.287 49 L C 1.247 177.877 176.870 -0.401 0.000 1.039 49 L CA -0.311 54.342 54.840 -0.311 0.000 0.829 49 L CB 1.330 43.045 42.059 -0.572 0.000 1.211 49 L HN -0.107 nan 8.230 nan 0.000 0.427 50 E N 3.427 123.536 120.200 -0.152 0.000 2.219 50 E HA -0.206 4.144 4.350 -0.000 0.000 0.198 50 E C 1.400 177.984 176.600 -0.028 0.000 0.998 50 E CA 1.737 58.099 56.400 -0.062 0.000 0.818 50 E CB 0.085 29.813 29.700 0.046 0.000 0.741 50 E HN 0.782 nan 8.360 nan 0.000 0.477 51 W N 0.539 121.854 121.300 0.026 0.000 2.800 51 W HA 0.121 4.781 4.660 -0.000 0.000 0.249 51 W C 0.049 176.588 176.519 0.033 0.000 1.294 51 W CA 0.103 57.466 57.345 0.030 0.000 1.402 51 W CB -0.778 28.705 29.460 0.038 0.000 1.126 51 W HN -0.266 nan 8.180 nan 0.000 0.652 52 T N 3.029 117.294 114.554 -0.482 0.000 2.884 52 T HA -0.002 4.348 4.350 -0.000 0.000 0.298 52 T C 0.743 175.341 174.700 -0.169 0.000 0.998 52 T CA -0.061 61.794 62.100 -0.408 0.000 1.124 52 T CB 1.560 70.034 68.868 -0.655 0.000 0.931 52 T HN -0.137 nan 8.240 nan 0.000 0.531 53 D N 2.163 122.517 120.400 -0.076 0.000 2.123 53 D HA -0.090 4.550 4.640 -0.000 0.000 0.196 53 D C 2.188 178.436 176.300 -0.086 0.000 0.992 53 D CA 1.312 55.285 54.000 -0.045 0.000 0.833 53 D CB -0.297 40.498 40.800 -0.009 0.000 0.954 53 D HN 0.507 nan 8.370 nan 0.000 0.455 54 T N 0.509 114.984 114.554 -0.131 0.000 2.597 54 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 54 T C 1.936 176.552 174.700 -0.140 0.000 1.053 54 T CA 2.167 64.178 62.100 -0.147 0.000 1.165 54 T CB -0.455 68.282 68.868 -0.219 0.000 0.863 54 T HN 0.242 nan 8.240 nan 0.000 0.427 55 A N 1.724 124.436 122.820 -0.179 0.000 1.877 55 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 55 A C 1.625 179.152 177.584 -0.095 0.000 1.186 55 A CA 1.070 53.018 52.037 -0.148 0.000 0.620 55 A CB -0.420 18.465 19.000 -0.190 0.000 0.822 55 A HN 0.451 nan 8.150 nan 0.000 0.443 56 R N 0.000 120.451 120.500 -0.081 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.074 56.100 -0.043 0.000 0.000 56 R CB 0.000 30.287 30.300 -0.021 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000