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 2oq9_1_A DATA FIRST_RESID 1 DATA SEQUENCE APMQAPVQAA PAcMAScAPQ ccGR 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 P HA 0.128 4.548 4.420 -0.000 0.000 0.276 2 P C -0.672 176.628 177.300 -0.000 0.000 1.230 2 P CA -0.592 62.508 63.100 -0.000 0.000 0.776 2 P CB 0.670 32.370 31.700 -0.000 0.000 0.888 3 M N 1.167 120.767 119.600 -0.000 0.000 2.194 3 M HA 0.171 4.651 4.480 -0.000 0.000 0.347 3 M C -0.785 175.515 176.300 -0.000 0.000 1.439 3 M CA -0.441 54.859 55.300 -0.000 0.000 1.131 3 M CB -0.825 31.775 32.600 -0.000 0.000 1.733 3 M HN 0.002 8.292 8.290 -0.000 0.000 0.467 4 Q N 5.637 125.437 119.800 -0.000 0.000 2.241 4 Q HA 0.280 4.620 4.340 -0.000 0.000 0.262 4 Q C -1.251 174.749 176.000 -0.000 0.000 1.014 4 Q CA -0.272 55.531 55.803 -0.000 0.000 0.885 4 Q CB 2.299 31.037 28.738 -0.000 0.000 1.311 4 Q HN 0.521 8.791 8.270 -0.000 0.000 0.461 5 A N 3.910 126.730 122.820 -0.000 0.000 2.316 5 A HA 0.275 4.595 4.320 -0.000 0.000 0.311 5 A C -1.961 175.623 177.584 -0.000 0.000 1.339 5 A CA -1.256 50.781 52.037 -0.000 0.000 0.960 5 A CB -0.407 18.593 19.000 -0.000 0.000 1.152 5 A HN 0.258 8.408 8.150 -0.000 0.000 0.547 6 P HA 0.043 4.463 4.420 -0.000 0.000 0.271 6 P C -1.298 176.002 177.300 -0.000 0.000 1.216 6 P CA -0.445 62.655 63.100 -0.000 0.000 0.771 6 P CB 0.848 32.548 31.700 -0.000 0.000 0.864 7 V N 2.544 122.458 119.914 -0.000 0.000 2.385 7 V HA 0.069 4.189 4.120 -0.000 0.000 0.269 7 V C -0.348 175.746 176.094 -0.000 0.000 1.043 7 V CA -0.688 61.612 62.300 -0.000 0.000 0.906 7 V CB 0.360 32.183 31.823 -0.000 0.000 0.995 7 V HN -0.093 8.097 8.190 -0.000 0.000 0.467 8 Q N 6.602 126.402 119.800 -0.000 0.000 2.271 8 Q HA -0.025 4.315 4.340 -0.000 0.000 0.273 8 Q C -0.563 175.437 176.000 -0.000 0.000 1.051 8 Q CA -0.736 55.067 55.803 -0.000 0.000 0.901 8 Q CB -0.412 28.326 28.738 -0.000 0.000 1.174 8 Q HN 0.293 8.563 8.270 -0.000 0.000 0.385 9 A N 3.727 126.547 122.820 -0.000 0.000 2.438 9 A HA 0.081 4.401 4.320 -0.000 0.000 0.280 9 A C -0.956 176.628 177.584 -0.000 0.000 1.160 9 A CA -0.055 51.982 52.037 -0.000 0.000 0.821 9 A CB 0.117 19.117 19.000 -0.000 0.000 1.101 9 A HN 0.371 8.521 8.150 -0.000 0.000 0.515 10 A N 5.195 128.015 122.820 -0.000 0.000 2.279 10 A HA 0.346 4.666 4.320 -0.000 0.000 0.303 10 A C -1.855 175.729 177.584 -0.000 0.000 1.108 10 A CA -2.101 49.936 52.037 -0.000 0.000 0.830 10 A CB -0.086 18.913 19.000 -0.000 0.000 1.106 10 A HN 0.375 8.525 8.150 -0.000 0.000 0.493 11 P HA 0.107 4.527 4.420 -0.000 0.000 0.234 11 P C -1.124 176.176 177.300 -0.000 0.000 1.799 11 P CA -0.379 62.721 63.100 -0.000 0.000 1.118 11 P CB -1.201 30.499 31.700 -0.000 0.000 1.827 12 A N -0.719 122.101 122.820 -0.000 0.000 2.610 12 A HA -0.422 3.898 4.320 -0.000 0.000 0.299 12 A C -1.572 176.012 177.584 -0.000 0.000 1.487 12 A CA 0.628 52.665 52.037 -0.000 0.000 0.743 12 A CB -1.447 17.553 19.000 -0.000 0.000 1.070 12 A HN -0.051 8.099 8.150 -0.000 0.000 0.439 13 c N -0.738 117.862 118.600 -0.000 0.000 2.295 13 c HA -0.046 4.640 4.570 -0.000 -0.116 0.331 13 c C -0.707 173.383 174.090 -0.000 0.000 1.280 13 c CA -0.582 55.747 56.329 -0.000 0.000 1.746 13 c CB -0.459 42.051 42.510 -0.000 0.000 2.328 13 c HN -0.210 8.020 8.230 -0.000 0.000 0.521 14 M N 7.459 127.059 119.600 -0.000 0.000 2.263 14 M HA 0.288 4.768 4.480 -0.000 0.000 0.295 14 M C -0.414 175.886 176.300 -0.000 0.000 1.028 14 M CA -1.139 54.161 55.300 -0.000 0.000 0.921 14 M CB 3.712 36.312 32.600 -0.000 0.000 1.601 14 M HN 0.353 8.643 8.290 -0.000 0.000 0.440 15 A N 5.781 128.601 122.820 -0.000 0.000 1.903 15 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 15 A C 1.277 178.861 177.584 -0.000 0.000 1.191 15 A CA 3.197 55.234 52.037 -0.000 0.000 0.638 15 A CB -0.875 18.125 19.000 -0.000 0.000 0.823 15 A HN 0.573 8.723 8.150 -0.000 0.000 0.451 16 S N -2.563 113.137 115.700 -0.000 0.000 2.383 16 S HA -0.226 4.244 4.470 -0.000 0.000 0.229 16 S C 0.616 175.216 174.600 -0.000 0.000 1.030 16 S CA 2.435 60.635 58.200 -0.000 0.000 1.002 16 S CB -0.212 62.988 63.200 -0.000 0.000 0.829 16 S HN 0.124 8.434 8.310 -0.000 0.000 0.467 17 c N 2.523 121.123 118.600 -0.000 0.000 2.906 17 c HA 0.237 4.807 4.570 -0.000 0.000 0.274 17 c C -0.720 173.370 174.090 -0.000 0.000 1.257 17 c CA -1.450 54.879 56.329 -0.000 0.000 1.695 17 c CB -0.613 41.897 42.510 -0.000 0.000 1.958 17 c HN -0.472 7.644 8.230 -0.000 0.115 0.619 18 A N 2.068 124.888 122.820 -0.000 0.000 2.351 18 A HA 0.206 4.588 4.320 -0.000 -0.061 0.257 18 A C -2.237 175.347 177.584 -0.000 0.000 1.087 18 A CA -1.418 50.619 52.037 -0.000 0.000 0.798 18 A CB -0.185 18.815 19.000 -0.000 0.000 1.033 18 A HN 0.016 7.903 8.150 -0.000 0.263 0.488 19 P HA 0.193 4.613 4.420 -0.000 0.000 0.248 19 P C -1.324 175.976 177.300 -0.000 0.000 1.708 19 P CA -0.171 62.929 63.100 -0.000 0.000 1.062 19 P CB 0.412 32.112 31.700 -0.000 0.000 1.562 20 Q N -1.198 118.602 119.800 -0.000 0.000 2.134 20 Q HA -0.019 4.321 4.340 -0.000 0.000 0.195 20 Q C 1.684 177.684 176.000 -0.000 0.000 0.958 20 Q CA 3.456 59.260 55.803 -0.000 0.000 0.840 20 Q CB 0.183 28.921 28.738 -0.000 0.000 0.918 20 Q HN -0.070 8.106 8.270 -0.000 0.094 0.467 21 c N -1.836 116.764 118.600 -0.000 0.000 2.485 21 c HA -0.162 4.408 4.570 -0.000 0.000 0.283 21 c C 0.548 174.638 174.090 -0.000 0.000 1.478 21 c CA 2.388 58.717 56.329 -0.000 0.000 1.741 21 c CB -1.740 40.770 42.510 -0.000 0.000 1.675 21 c HN -0.205 7.914 8.230 -0.000 0.111 0.573 22 c N -2.506 116.094 118.600 -0.000 0.000 2.881 22 c HA 0.491 5.061 4.570 -0.000 0.000 0.290 22 c C 1.760 175.850 174.090 -0.000 0.000 1.362 22 c CA -1.548 54.781 56.329 -0.000 0.000 1.757 22 c CB -1.341 41.169 42.510 -0.000 0.000 2.265 22 c HN -0.102 7.997 8.230 -0.000 0.131 0.600 23 G N 2.210 111.010 108.800 -0.000 0.000 3.246 23 G HA2 -0.444 3.547 3.960 -0.000 0.000 0.227 23 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.227 23 G C -1.046 173.854 174.900 -0.000 0.000 1.291 23 G CA 1.858 46.958 45.100 -0.000 0.000 0.900 23 G HN 0.559 8.676 8.290 -0.000 0.173 0.538 24 R N 0.000 120.500 120.500 -0.000 0.000 2.786 24 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 24 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 24 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 24 R HN 0.000 8.160 8.270 -0.000 0.110 0.535