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 1t2y_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDCGCSGASS CNCGSGCSCS NCGSK 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 D N -1.026 119.374 120.400 -0.000 0.000 9.066 2 D HA -0.383 4.488 4.640 -0.000 -0.230 0.283 2 D C -0.860 175.440 176.300 -0.000 0.000 2.521 2 D CA 0.949 54.949 54.000 -0.000 0.000 2.314 2 D CB -1.165 39.635 40.800 -0.000 0.000 0.974 2 D HN -0.192 8.178 8.370 -0.000 0.000 0.694 3 C N 1.908 121.208 119.300 -0.000 0.000 2.158 3 C HA -0.043 4.417 4.460 -0.000 0.000 0.377 3 C C -1.697 173.293 174.990 -0.000 0.000 0.662 3 C CA 0.979 59.997 59.018 -0.000 0.000 0.706 3 C CB 0.199 27.939 27.740 -0.000 0.000 1.202 3 C HN 0.475 8.705 8.230 -0.000 0.000 0.741 4 G N 1.472 110.272 108.800 -0.000 0.000 3.509 4 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 4 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 4 G C -0.621 174.279 174.900 -0.000 0.000 0.951 4 G CA 0.300 45.400 45.100 -0.000 0.000 0.844 4 G HN -0.025 8.265 8.290 -0.000 0.000 0.568 5 C N 2.203 121.503 119.300 -0.000 0.000 2.520 5 C HA -0.050 4.410 4.460 -0.000 0.000 0.369 5 C C 0.828 175.818 174.990 -0.000 0.000 1.244 5 C CA 0.296 59.314 59.018 -0.000 0.000 1.677 5 C CB -1.019 26.721 27.740 -0.000 0.000 2.324 5 C HN 0.083 8.313 8.230 -0.000 0.000 0.557 6 S N 5.473 121.173 115.700 -0.000 0.000 2.727 6 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 6 S C -0.846 173.754 174.600 -0.000 0.000 0.963 6 S CA 1.958 60.158 58.200 -0.000 0.000 0.950 6 S CB 0.023 63.223 63.200 -0.000 0.000 0.779 6 S HN 0.605 8.915 8.310 -0.000 0.000 0.532 7 G N -2.262 106.538 108.800 -0.000 0.000 2.896 7 G HA2 0.224 4.184 3.960 -0.000 0.000 0.247 7 G HA3 0.224 4.393 3.960 -0.000 -0.210 0.247 7 G C -1.717 173.183 174.900 -0.000 0.000 1.187 7 G CA -0.372 44.728 45.100 -0.000 0.000 0.837 7 G HN -0.830 7.322 8.290 -0.000 0.138 0.559 8 A N 0.628 123.448 122.820 -0.000 0.000 2.723 8 A HA -0.370 3.950 4.320 -0.000 0.000 0.305 8 A C -0.735 176.849 177.584 -0.000 0.000 1.513 8 A CA 1.164 53.201 52.037 -0.000 0.000 0.925 8 A CB -0.887 18.113 19.000 -0.000 0.000 0.956 8 A HN 0.546 8.696 8.150 -0.000 0.000 0.508 9 S N -4.968 110.732 115.700 -0.000 0.000 3.698 9 S HA -0.306 4.164 4.470 -0.000 0.000 0.338 9 S C -0.356 174.244 174.600 -0.000 0.000 1.089 9 S CA 0.568 58.768 58.200 -0.000 0.000 0.991 9 S CB -1.402 61.798 63.200 -0.000 0.000 0.909 9 S HN -0.141 8.115 8.310 -0.000 0.054 0.485 10 S N -6.220 109.480 115.700 -0.000 0.000 3.593 10 S HA -0.528 4.133 4.470 -0.000 -0.191 0.301 10 S C 0.279 174.879 174.600 -0.000 0.000 1.209 10 S CA 1.042 59.242 58.200 -0.000 0.000 0.878 10 S CB -0.800 62.400 63.200 -0.000 0.000 1.000 10 S HN 0.711 8.886 8.310 -0.000 0.135 0.578 11 C N 3.127 122.427 119.300 -0.000 0.000 2.896 11 C HA -0.046 4.604 4.460 -0.000 -0.190 0.499 11 C C -0.151 174.839 174.990 -0.000 0.000 1.022 11 C CA -0.288 58.730 59.018 -0.000 0.000 1.127 11 C CB -0.912 26.828 27.740 -0.000 0.000 1.452 11 C HN -0.440 7.652 8.230 -0.000 0.137 0.580 12 N N 3.273 121.973 118.700 -0.000 0.000 2.362 12 N HA 0.070 4.956 4.740 -0.000 -0.145 0.204 12 N C 0.212 175.722 175.510 -0.000 0.000 1.166 12 N CA -0.436 52.614 53.050 -0.000 0.000 0.831 12 N CB -0.473 38.014 38.487 -0.000 0.000 1.008 12 N HN -0.175 8.159 8.380 -0.000 0.046 0.472 13 C N -3.092 116.208 119.300 -0.000 0.000 2.399 13 C HA -0.414 4.046 4.460 -0.000 0.000 0.282 13 C C 1.526 176.516 174.990 -0.000 0.000 1.227 13 C CA 2.605 61.623 59.018 -0.000 0.000 1.827 13 C CB -1.048 26.692 27.740 -0.000 0.000 2.068 13 C HN 0.194 8.306 8.230 -0.000 0.118 0.500 14 G N -1.080 107.720 108.800 -0.000 0.000 4.300 14 G HA2 -0.557 3.403 3.960 -0.000 0.000 0.222 14 G HA3 -0.557 3.403 3.960 -0.000 0.000 0.222 14 G C 1.299 176.199 174.900 -0.000 0.000 1.344 14 G CA 1.731 46.831 45.100 -0.000 0.000 1.014 14 G HN 0.121 8.362 8.290 -0.000 0.050 0.641 15 S N 4.685 120.385 115.700 -0.000 0.000 2.315 15 S HA -0.129 4.341 4.470 -0.000 0.000 0.196 15 S C 1.405 176.005 174.600 -0.000 0.000 1.045 15 S CA 2.930 61.130 58.200 -0.000 0.000 1.055 15 S CB 0.177 63.377 63.200 -0.000 0.000 0.963 15 S HN 0.373 8.621 8.310 -0.000 0.062 0.439 16 G N -0.377 108.423 108.800 -0.000 0.000 2.556 16 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 16 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 16 G C -0.819 174.081 174.900 -0.000 0.000 1.156 16 G CA 1.009 46.109 45.100 -0.000 0.000 0.766 16 G HN 0.337 8.627 8.290 -0.000 0.000 0.583 17 C N -0.594 118.706 119.300 -0.000 0.000 2.067 17 C HA -0.294 4.166 4.460 -0.000 0.000 0.397 17 C C -0.525 174.465 174.990 -0.000 0.000 1.545 17 C CA 1.127 60.145 59.018 -0.000 0.000 1.460 17 C CB -0.649 27.091 27.740 -0.000 0.000 2.591 17 C HN -0.150 8.081 8.230 -0.000 -0.001 0.585 18 S N 7.210 122.910 115.700 -0.000 0.000 2.432 18 S HA 0.008 4.478 4.470 -0.000 0.000 0.203 18 S C -0.661 173.939 174.600 -0.000 0.000 0.987 18 S CA 1.761 59.961 58.200 -0.000 0.000 0.908 18 S CB 0.395 63.595 63.200 -0.000 0.000 0.883 18 S HN 0.236 8.546 8.310 -0.000 0.000 0.577 19 C N 2.078 121.378 119.300 -0.000 0.000 2.731 19 C HA -0.204 4.256 4.460 -0.000 0.000 0.396 19 C C 1.325 176.315 174.990 -0.000 0.000 1.259 19 C CA 1.151 60.169 59.018 -0.000 0.000 1.783 19 C CB 1.211 28.951 27.740 -0.000 0.000 2.654 19 C HN -0.148 8.082 8.230 -0.000 0.000 0.647 20 S N 3.532 119.232 115.700 -0.000 0.000 2.345 20 S HA -0.397 4.073 4.470 -0.000 0.000 0.220 20 S C 1.743 176.343 174.600 -0.000 0.000 1.031 20 S CA 2.570 60.770 58.200 -0.000 0.000 0.996 20 S CB -0.012 63.188 63.200 -0.000 0.000 0.882 20 S HN 0.209 8.519 8.310 -0.000 0.000 0.445 21 N N 2.003 120.703 118.700 -0.000 0.000 2.205 21 N HA -0.252 4.488 4.740 -0.000 0.000 0.186 21 N C 1.356 176.866 175.510 -0.000 0.000 1.015 21 N CA 2.671 55.721 53.050 -0.000 0.000 0.862 21 N CB -0.264 38.223 38.487 -0.000 0.000 0.986 21 N HN 0.409 8.789 8.380 -0.000 0.000 0.429 22 C N -3.863 115.437 119.300 -0.000 0.000 2.409 22 C HA -0.211 4.249 4.460 -0.000 0.000 0.284 22 C C -1.181 173.809 174.990 -0.000 0.000 1.354 22 C CA 1.443 60.461 59.018 -0.000 0.000 1.787 22 C CB 0.199 27.939 27.740 -0.000 0.000 1.900 22 C HN -0.111 8.022 8.230 -0.000 0.097 0.520 23 G N -2.542 106.258 108.800 -0.000 0.000 3.747 23 G HA2 0.067 4.027 3.960 -0.000 0.000 0.289 23 G HA3 0.067 4.027 3.960 -0.000 0.000 0.289 23 G C -1.325 173.575 174.900 -0.000 0.000 3.650 23 G CA -0.723 44.377 45.100 -0.000 0.000 0.560 23 G HN -0.326 7.780 8.290 -0.000 0.184 0.267 24 S N 4.012 119.712 115.700 -0.000 0.000 2.622 24 S HA -0.279 4.236 4.470 -0.000 -0.045 0.251 24 S C 0.304 174.904 174.600 -0.000 0.000 1.402 24 S CA 0.637 58.837 58.200 -0.000 0.000 0.972 24 S CB 0.390 63.590 63.200 -0.000 0.000 0.913 24 S HN 0.031 8.341 8.310 -0.000 0.000 0.573 25 K N 0.000 120.400 120.400 -0.000 0.000 0.000 25 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 25 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 25 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 25 K HN 0.000 8.250 8.250 -0.000 0.000 0.000