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 1b1v_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENFNGGcLAG YMRTADGRcK PTF 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 4.382 4.350 0.053 0.000 0.291 1 E C 0.000 176.639 176.600 0.065 0.000 1.382 1 E CA 0.000 56.429 56.400 0.048 0.000 0.976 1 E CB 0.000 29.722 29.700 0.036 0.000 0.812 2 N N 0.881 119.641 118.700 0.101 0.000 4.711 2 N HA 0.006 4.812 4.740 0.109 0.000 0.175 2 N C -1.982 173.657 175.510 0.215 0.000 1.031 2 N CA -0.349 52.773 53.050 0.120 0.000 1.143 2 N CB 0.495 39.029 38.487 0.078 0.000 1.585 2 N HN 0.119 8.570 8.380 0.119 0.000 0.817 3 F N 2.516 122.473 119.950 0.012 0.000 3.090 3 F HA 0.205 4.741 4.527 0.014 0.000 0.381 3 F C -0.365 175.442 175.800 0.010 0.000 1.231 3 F CA 0.348 58.355 58.000 0.011 0.000 1.177 3 F CB 1.449 40.454 39.000 0.008 0.000 1.598 3 F HN 0.022 8.449 8.300 0.211 0.000 0.589 4 N N 5.281 123.851 118.700 -0.216 0.000 3.025 4 N HA 0.088 4.771 4.740 -0.095 0.000 0.315 4 N C 0.037 175.364 175.510 -0.306 0.000 1.511 4 N CA -1.304 51.639 53.050 -0.177 0.000 1.097 4 N CB -0.727 37.709 38.487 -0.085 0.000 1.395 4 N HN 0.076 8.334 8.380 -0.203 0.000 0.511 5 G N -2.254 106.206 108.800 -0.566 0.000 2.424 5 G HA2 -0.247 3.510 3.960 -0.339 0.000 0.207 5 G HA3 -0.247 3.539 3.960 -0.291 0.000 0.207 5 G C -1.530 172.927 174.900 -0.738 0.000 1.061 5 G CA -0.254 44.553 45.100 -0.488 0.000 0.657 5 G HN -0.517 7.236 8.290 -0.805 0.054 0.508 6 G N -2.269 106.057 108.800 -0.790 0.000 2.511 6 G HA2 -0.177 3.412 3.960 -0.619 0.000 0.205 6 G HA3 -0.177 3.558 3.960 -0.374 0.000 0.205 6 G C -1.546 173.227 174.900 -0.212 0.000 1.098 6 G CA -0.332 44.448 45.100 -0.532 0.000 0.812 6 G HN -0.144 7.694 8.290 -0.643 0.067 0.497 7 c N -1.035 117.466 118.600 -0.165 0.000 2.967 7 c HA 0.362 4.887 4.570 -0.075 0.000 0.372 7 c C 0.326 174.435 174.090 0.032 0.000 1.455 7 c CA -1.709 54.593 56.329 -0.045 0.000 1.638 7 c CB 2.079 44.602 42.510 0.022 0.000 2.096 7 c HN -0.168 7.934 8.230 -0.213 0.000 0.466 8 L N -0.190 121.122 121.223 0.147 0.000 2.071 8 L HA -0.055 4.347 4.340 0.104 0.000 0.201 8 L C -0.142 176.824 176.870 0.161 0.000 1.076 8 L CA 2.177 57.127 54.840 0.182 0.000 0.755 8 L CB 0.162 42.388 42.059 0.278 0.000 0.915 8 L HN 0.019 8.392 8.230 0.238 0.000 0.445 9 A N -3.176 119.758 122.820 0.191 0.000 1.258 9 A HA -0.013 4.326 4.320 0.032 0.000 0.218 9 A C -1.078 176.456 177.584 -0.083 0.000 1.002 9 A CA -0.118 51.947 52.037 0.045 0.000 0.761 9 A CB 0.507 19.531 19.000 0.039 0.000 0.750 9 A HN -0.616 7.763 8.150 0.381 0.000 0.345 10 G N 0.976 109.712 108.800 -0.105 0.000 2.391 10 G HA2 -0.210 3.672 3.960 -0.130 0.000 0.204 10 G HA3 -0.210 3.575 3.960 -0.290 0.000 0.204 10 G C -1.113 173.626 174.900 -0.268 0.000 1.012 10 G CA -0.050 44.923 45.100 -0.212 0.000 0.651 10 G HN -0.040 8.225 8.290 -0.042 0.000 0.494 11 Y N 0.828 121.056 120.300 -0.120 0.000 2.426 11 Y HA -0.004 4.469 4.550 -0.257 -0.077 0.344 11 Y C 0.164 175.980 175.900 -0.139 0.000 1.256 11 Y CA 1.521 59.519 58.100 -0.170 0.000 1.451 11 Y CB 0.805 39.184 38.460 -0.136 0.000 1.342 11 Y HN -0.374 7.757 8.280 -0.148 0.060 0.600 12 M N -3.740 115.875 119.600 0.026 0.000 2.724 12 M HA 0.399 4.863 4.480 -0.027 0.000 0.310 12 M C -0.835 175.449 176.300 -0.026 0.000 1.217 12 M CA -1.143 54.144 55.300 -0.022 0.000 0.894 12 M CB 3.138 35.710 32.600 -0.047 0.000 1.719 12 M HN 0.867 9.051 8.290 0.028 0.122 0.479 13 R N 0.412 120.888 120.500 -0.041 0.000 2.230 13 R HA 0.264 4.574 4.340 -0.050 0.000 0.337 13 R C 0.478 176.755 176.300 -0.038 0.000 1.063 13 R CA -1.204 54.868 56.100 -0.047 0.000 0.935 13 R CB -0.320 29.946 30.300 -0.057 0.000 1.121 13 R HN 0.340 8.584 8.270 -0.043 0.000 0.486 14 T N 2.341 116.874 114.554 -0.036 0.000 2.732 14 T HA -0.165 4.169 4.350 -0.027 0.000 0.365 14 T C 0.932 175.617 174.700 -0.025 0.000 1.077 14 T CA -0.387 61.695 62.100 -0.029 0.000 1.044 14 T CB 0.678 69.529 68.868 -0.028 0.000 1.220 14 T HN -0.351 7.865 8.240 -0.039 0.000 0.517 15 A N -2.415 120.393 122.820 -0.020 0.000 2.278 15 A HA -0.004 4.307 4.320 -0.016 0.000 0.212 15 A C -0.448 177.126 177.584 -0.016 0.000 1.213 15 A CA 0.923 52.950 52.037 -0.016 0.000 0.840 15 A CB -0.621 18.372 19.000 -0.012 0.000 0.866 15 A HN 0.274 8.413 8.150 -0.018 0.000 0.489 16 D N -2.249 118.140 120.400 -0.019 0.000 2.454 16 D HA 0.043 4.674 4.640 -0.015 0.000 0.214 16 D C 0.433 176.720 176.300 -0.022 0.000 1.088 16 D CA -0.950 53.038 54.000 -0.019 0.000 0.855 16 D CB 1.243 42.031 40.800 -0.020 0.000 1.025 16 D HN -0.695 7.569 8.370 -0.023 0.092 0.502 17 G N -0.444 108.339 108.800 -0.028 0.000 2.176 17 G HA2 -0.322 3.617 3.960 -0.036 0.000 0.232 17 G HA3 -0.322 3.622 3.960 -0.027 0.000 0.232 17 G C -0.159 174.713 174.900 -0.046 0.000 0.986 17 G CA 0.075 45.155 45.100 -0.034 0.000 0.643 17 G HN -0.508 7.651 8.290 -0.029 0.114 0.522 18 R N 0.737 121.209 120.500 -0.047 0.000 2.242 18 R HA 0.171 4.470 4.340 -0.068 0.000 0.334 18 R C -1.087 175.166 176.300 -0.078 0.000 1.071 18 R CA -1.320 54.742 56.100 -0.063 0.000 0.922 18 R CB 0.259 30.527 30.300 -0.054 0.000 1.023 18 R HN -0.558 7.636 8.270 -0.039 0.052 0.458 19 c N 6.617 125.151 118.600 -0.110 0.000 2.698 19 c HA -0.090 4.662 4.570 -0.069 -0.224 0.394 19 c C 0.706 174.710 174.090 -0.143 0.000 1.358 19 c CA 0.571 56.826 56.329 -0.123 0.000 1.428 19 c CB -2.305 40.096 42.510 -0.181 0.000 2.259 19 c HN 0.700 8.859 8.230 -0.118 0.000 0.614 20 K N 6.043 126.418 120.400 -0.042 0.000 2.177 20 K HA 0.562 4.857 4.320 -0.041 0.000 0.238 20 K C -2.219 174.438 176.600 0.094 0.000 1.015 20 K CA -2.569 53.712 56.287 -0.011 0.000 0.922 20 K CB 1.377 33.856 32.500 -0.036 0.000 1.127 20 K HN 0.572 8.715 8.250 -0.030 0.089 0.469 21 P HA 0.138 4.195 4.420 -0.606 0.000 0.279 21 P C -1.648 175.309 177.300 -0.572 0.000 1.239 21 P CA 0.147 62.874 63.100 -0.622 0.000 0.789 21 P CB 0.465 31.441 31.700 -1.207 0.000 0.933 22 T N 1.179 115.347 114.554 -0.644 0.000 3.092 22 T HA 0.088 4.318 4.350 -0.200 0.000 0.258 22 T C -0.433 174.173 174.700 -0.157 0.000 1.031 22 T CA -0.388 61.536 62.100 -0.292 0.000 0.925 22 T CB -0.168 68.586 68.868 -0.190 0.000 1.036 22 T HN -0.264 7.465 8.240 -0.851 0.000 0.544 23 F N 0.000 119.915 119.950 -0.058 0.000 2.286 23 F HA 0.000 4.487 4.527 -0.066 0.000 0.279 23 F CA 0.000 57.970 58.000 -0.050 0.000 1.383 23 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 23 F HN 0.000 7.546 8.300 -1.157 0.060 0.574