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 1y43_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEYSSNWAGA VLIGDGYTKV TGEFTVPSVS AG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.456 176.600 -0.240 0.000 1.382 1 E CA 0.000 56.282 56.400 -0.196 0.000 0.976 1 E CB 0.000 29.509 29.700 -0.318 0.000 0.812 2 E N 0.810 120.846 120.200 -0.273 0.000 2.210 2 E HA 0.361 4.711 4.350 0.000 0.000 0.266 2 E C -1.438 174.987 176.600 -0.293 0.000 0.883 2 E CA -0.428 55.855 56.400 -0.195 0.000 0.761 2 E CB 1.582 31.233 29.700 -0.082 0.000 1.156 2 E HN 0.324 nan 8.360 nan 0.000 0.412 3 Y N 0.553 120.855 120.300 0.003 0.000 2.376 3 Y HA 0.344 4.894 4.550 0.001 0.000 0.325 3 Y C 0.908 176.804 175.900 -0.008 0.000 1.199 3 Y CA -0.226 57.877 58.100 0.005 0.000 1.206 3 Y CB 1.739 40.200 38.460 0.001 0.000 1.229 3 Y HN 0.431 nan 8.280 nan 0.000 0.480 4 S N -1.099 114.704 115.700 0.171 0.000 2.638 4 S HA 0.401 4.872 4.470 0.000 0.000 0.274 4 S C -0.197 174.453 174.600 0.084 0.000 1.157 4 S CA -0.653 57.588 58.200 0.069 0.000 0.826 4 S CB 1.378 64.575 63.200 -0.004 0.000 1.139 4 S HN 0.443 nan 8.310 nan 0.000 0.474 5 S N 1.312 117.033 115.700 0.036 0.000 2.470 5 S HA 0.011 4.481 4.470 0.000 0.000 0.225 5 S C 1.266 175.907 174.600 0.069 0.000 1.006 5 S CA 0.978 59.203 58.200 0.043 0.000 0.934 5 S CB -0.529 62.680 63.200 0.014 0.000 0.778 5 S HN 0.862 nan 8.310 nan 0.000 0.517 6 N N -1.266 117.489 118.700 0.092 0.000 2.211 6 N HA 0.068 4.808 4.740 0.000 0.000 0.216 6 N C -0.726 175.004 175.510 0.366 0.000 1.240 6 N CA -0.081 53.079 53.050 0.182 0.000 0.895 6 N CB -0.094 38.498 38.487 0.174 0.000 1.102 6 N HN 0.231 nan 8.380 nan 0.000 0.498 7 W N 1.482 122.781 121.300 -0.003 0.000 2.573 7 W HA 0.841 5.501 4.660 -0.000 0.000 0.326 7 W C -0.572 175.934 176.519 -0.021 0.000 1.049 7 W CA -1.382 55.953 57.345 -0.018 0.000 1.220 7 W CB 1.544 30.990 29.460 -0.023 0.000 1.373 7 W HN 0.116 nan 8.180 nan 0.000 0.507 8 A N 1.890 124.797 122.820 0.146 0.000 2.414 8 A HA 0.988 5.308 4.320 0.000 0.000 0.306 8 A C 0.049 177.628 177.584 -0.007 0.000 1.054 8 A CA 0.073 52.146 52.037 0.061 0.000 0.724 8 A CB 1.586 20.603 19.000 0.027 0.000 1.267 8 A HN 1.291 nan 8.150 nan 0.000 0.418 9 G N -0.528 108.263 108.800 -0.015 0.000 2.288 9 G HA2 0.597 4.558 3.960 0.000 0.000 0.227 9 G HA3 0.597 4.558 3.960 0.000 0.000 0.227 9 G C -0.567 174.314 174.900 -0.033 0.000 1.339 9 G CA 0.107 45.175 45.100 -0.053 0.000 1.057 9 G HN 2.275 nan 8.290 nan 0.000 0.470 10 A N -0.943 121.847 122.820 -0.049 0.000 2.356 10 A HA 0.819 5.140 4.320 0.000 0.000 0.310 10 A C -0.852 176.712 177.584 -0.034 0.000 1.075 10 A CA -0.400 51.616 52.037 -0.035 0.000 0.746 10 A CB 2.005 20.977 19.000 -0.046 0.000 1.221 10 A HN 1.763 nan 8.150 nan 0.000 0.443 11 V N 3.579 123.493 119.914 -0.001 0.000 2.483 11 V HA 0.371 4.491 4.120 0.000 0.000 0.297 11 V C -0.300 175.783 176.094 -0.017 0.000 1.027 11 V CA -0.333 61.971 62.300 0.007 0.000 0.855 11 V CB 1.384 33.271 31.823 0.107 0.000 0.995 11 V HN 0.808 nan 8.190 nan 0.000 0.424 12 L N 5.694 126.865 121.223 -0.087 0.000 2.292 12 L HA 0.562 4.902 4.340 0.000 0.000 0.284 12 L C -0.515 176.364 176.870 0.015 0.000 1.065 12 L CA -0.221 54.577 54.840 -0.070 0.000 0.806 12 L CB 1.304 43.234 42.059 -0.214 0.000 1.175 12 L HN 0.505 nan 8.230 nan 0.000 0.431 13 I N 2.816 123.458 120.570 0.121 0.000 2.389 13 I HA 0.633 4.803 4.170 0.000 0.000 0.288 13 I C 0.483 176.741 176.117 0.234 0.000 0.999 13 I CA -0.080 61.325 61.300 0.175 0.000 1.129 13 I CB 1.597 39.656 38.000 0.098 0.000 1.288 13 I HN 0.776 nan 8.210 nan 0.000 0.444 14 G N 5.176 114.156 108.800 0.301 0.000 2.619 14 G HA2 0.317 4.277 3.960 0.000 0.000 0.146 14 G HA3 0.317 4.277 3.960 0.000 0.000 0.146 14 G C -1.840 173.016 174.900 -0.074 0.000 1.192 14 G CA -0.281 44.875 45.100 0.092 0.000 1.063 14 G HN 0.424 nan 8.290 nan 0.000 0.538 15 D N -0.754 119.435 120.400 -0.351 0.000 2.661 15 D HA 0.492 5.132 4.640 0.000 0.000 0.228 15 D C 0.581 176.585 176.300 -0.492 0.000 1.210 15 D CA 0.514 54.327 54.000 -0.312 0.000 0.826 15 D CB 2.012 42.717 40.800 -0.158 0.000 1.542 15 D HN 1.622 nan 8.370 nan 0.000 0.447 16 G N 0.903 109.524 108.800 -0.298 0.000 2.153 16 G HA2 -0.292 3.668 3.960 0.000 0.000 0.252 16 G HA3 -0.292 3.668 3.960 0.000 0.000 0.252 16 G C -0.208 174.572 174.900 -0.201 0.000 0.994 16 G CA 0.082 45.050 45.100 -0.220 0.000 0.698 16 G HN 0.373 nan 8.290 nan 0.000 0.521 17 Y N 1.111 121.418 120.300 0.012 0.000 2.569 17 Y HA 0.374 4.924 4.550 0.001 0.000 0.332 17 Y C 1.917 177.823 175.900 0.010 0.000 1.120 17 Y CA 0.614 58.721 58.100 0.011 0.000 1.416 17 Y CB 0.890 39.359 38.460 0.014 0.000 1.210 17 Y HN 0.278 nan 8.280 nan 0.000 0.528 18 T N -1.017 113.629 114.554 0.153 0.000 3.043 18 T HA 0.245 4.596 4.350 0.000 0.000 0.272 18 T C 0.080 174.826 174.700 0.075 0.000 0.990 18 T CA -0.464 61.690 62.100 0.090 0.000 0.897 18 T CB 0.240 69.139 68.868 0.051 0.000 1.111 18 T HN 0.480 nan 8.240 nan 0.000 0.529 19 K N 0.823 121.276 120.400 0.089 0.000 2.557 19 K HA 0.592 4.913 4.320 0.000 0.000 0.257 19 K C -2.306 174.318 176.600 0.040 0.000 0.933 19 K CA -0.673 55.646 56.287 0.053 0.000 0.820 19 K CB 2.652 35.177 32.500 0.042 0.000 1.330 19 K HN 0.025 nan 8.250 nan 0.000 0.432 20 V N 1.997 121.917 119.914 0.011 0.000 2.686 20 V HA 0.560 4.680 4.120 0.000 0.000 0.306 20 V C -0.688 175.400 176.094 -0.011 0.000 1.065 20 V CA -0.694 61.595 62.300 -0.018 0.000 0.894 20 V CB 1.833 33.623 31.823 -0.056 0.000 1.004 20 V HN 0.902 nan 8.190 nan 0.000 0.424 21 T N 2.230 116.778 114.554 -0.009 0.000 2.883 21 T HA 0.894 5.244 4.350 0.000 0.000 0.301 21 T C -0.470 174.236 174.700 0.009 0.000 1.158 21 T CA 0.179 62.281 62.100 0.003 0.000 1.007 21 T CB 2.002 70.873 68.868 0.005 0.000 1.186 21 T HN 1.331 nan 8.240 nan 0.000 0.499 22 G N 1.326 110.145 108.800 0.032 0.000 2.673 22 G HA2 0.571 4.531 3.960 0.000 0.000 0.292 22 G HA3 0.571 4.531 3.960 0.000 0.000 0.292 22 G C -1.990 172.961 174.900 0.085 0.000 1.450 22 G CA -0.558 44.578 45.100 0.059 0.000 0.837 22 G HN 0.753 nan 8.290 nan 0.000 0.505 23 E N -0.318 119.935 120.200 0.088 0.000 2.234 23 E HA 0.719 5.069 4.350 0.000 0.000 0.266 23 E C -1.346 175.329 176.600 0.125 0.000 0.877 23 E CA -0.911 55.505 56.400 0.028 0.000 0.758 23 E CB 1.741 31.431 29.700 -0.017 0.000 1.170 23 E HN 0.539 nan 8.360 nan 0.000 0.415 24 F N -0.306 119.628 119.950 -0.026 0.000 2.662 24 F HA 0.580 5.107 4.527 0.000 0.000 0.312 24 F C -0.988 174.800 175.800 -0.021 0.000 1.113 24 F CA -0.966 57.019 58.000 -0.025 0.000 0.951 24 F CB 1.436 40.418 39.000 -0.031 0.000 1.344 24 F HN 0.082 nan 8.300 nan 0.000 0.462 25 T N 2.073 116.727 114.554 0.166 0.000 2.799 25 T HA 0.467 4.817 4.350 0.000 0.000 0.286 25 T C -0.349 174.476 174.700 0.209 0.000 0.973 25 T CA -0.560 61.581 62.100 0.068 0.000 1.035 25 T CB 1.468 70.368 68.868 0.053 0.000 0.932 25 T HN 0.591 nan 8.240 nan 0.000 0.469 26 V N 7.310 127.293 119.914 0.114 0.000 2.493 26 V HA 0.124 4.244 4.120 0.000 0.000 0.292 26 V C -1.007 175.156 176.094 0.115 0.000 1.016 26 V CA -1.038 61.364 62.300 0.171 0.000 1.097 26 V CB -0.478 31.394 31.823 0.082 0.000 0.947 26 V HN 0.774 nan 8.190 nan 0.000 0.479 27 P HA 0.209 nan 4.420 nan 0.000 0.276 27 P C -0.478 176.846 177.300 0.040 0.000 1.252 27 P CA -0.442 62.694 63.100 0.060 0.000 0.802 27 P CB 1.040 32.764 31.700 0.040 0.000 1.035 28 S N 0.129 115.845 115.700 0.027 0.000 2.452 28 S HA 0.406 4.876 4.470 0.000 0.000 0.284 28 S C -0.023 174.585 174.600 0.014 0.000 1.171 28 S CA -0.692 57.519 58.200 0.019 0.000 1.064 28 S CB -0.507 62.702 63.200 0.015 0.000 0.967 28 S HN 0.338 nan 8.310 nan 0.000 0.484 29 V N 3.363 123.285 119.914 0.013 0.000 2.667 29 V HA 0.987 5.107 4.120 0.000 0.000 0.308 29 V C -0.060 176.038 176.094 0.007 0.000 1.048 29 V CA -0.659 61.646 62.300 0.009 0.000 0.928 29 V CB 1.255 33.083 31.823 0.008 0.000 1.004 29 V HN 0.926 nan 8.190 nan 0.000 0.444 30 S N 2.276 117.979 115.700 0.006 0.000 2.720 30 S HA 0.919 5.390 4.470 0.000 0.000 0.287 30 S C 0.023 174.626 174.600 0.005 0.000 1.168 30 S CA -0.461 57.742 58.200 0.005 0.000 0.832 30 S CB 1.314 64.517 63.200 0.005 0.000 1.166 30 S HN 2.122 nan 8.310 nan 0.000 0.493 31 A N 0.273 123.095 122.820 0.004 0.000 2.498 31 A HA 0.596 4.916 4.320 0.000 0.000 0.239 31 A C 0.856 178.442 177.584 0.004 0.000 1.068 31 A CA 0.192 52.232 52.037 0.004 0.000 0.766 31 A CB -0.888 18.114 19.000 0.004 0.000 1.003 31 A HN 1.358 nan 8.150 nan 0.000 0.497 32 G N 0.000 108.803 108.800 0.005 0.000 0.000 32 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 32 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 32 G CA 0.000 45.103 45.100 0.005 0.000 0.000 32 G HN 0.000 nan 8.290 nan 0.000 0.000