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 2f2j_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGETcVGGTc NTPGcTcSKN KcTRNGLPV 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 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 1 c C 0.000 174.090 174.090 -0.000 0.000 1.270 1 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 1 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 2 G N 1.606 110.406 108.800 -0.000 0.000 2.550 2 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.233 2 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.233 2 G C -0.398 174.502 174.900 -0.000 0.000 1.170 2 G CA 0.834 45.934 45.100 -0.000 0.000 0.693 2 G HN 0.258 8.537 8.290 -0.000 0.011 0.512 3 E N 1.826 122.026 120.200 -0.000 0.000 2.442 3 E HA -0.037 4.313 4.350 -0.000 0.000 0.260 3 E C -1.101 175.499 176.600 -0.000 0.000 1.148 3 E CA 0.473 56.873 56.400 -0.000 0.000 0.976 3 E CB 0.493 30.193 29.700 -0.000 0.000 0.967 3 E HN -0.336 7.911 8.360 -0.000 0.113 0.454 4 T N -4.182 110.372 114.554 -0.000 0.000 2.918 4 T HA 0.313 4.663 4.350 -0.000 0.000 0.286 4 T C -0.571 174.129 174.700 -0.000 0.000 1.026 4 T CA -2.008 60.092 62.100 -0.000 0.000 1.031 4 T CB 1.374 70.242 68.868 -0.000 0.000 1.046 4 T HN 0.113 8.353 8.240 -0.000 0.000 0.479 5 c N 2.197 120.797 118.600 -0.000 0.000 2.246 5 c HA 0.620 5.452 4.570 -0.000 -0.261 0.329 5 c C 1.218 175.308 174.090 -0.000 0.000 1.221 5 c CA -2.483 53.846 56.329 -0.000 0.000 1.697 5 c CB -1.056 41.454 42.510 -0.000 0.000 2.312 5 c HN 0.472 8.702 8.230 -0.000 0.000 0.509 6 V N 6.584 126.498 119.914 -0.000 0.000 2.346 6 V HA -0.038 4.082 4.120 -0.000 0.000 0.320 6 V C -0.362 175.732 176.094 -0.000 0.000 1.663 6 V CA -0.553 61.747 62.300 -0.000 0.000 1.667 6 V CB -2.341 29.482 31.823 -0.000 0.000 1.465 6 V HN 0.546 8.736 8.190 -0.000 0.000 0.524 7 G N 0.732 109.532 108.800 -0.000 0.000 2.338 7 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.115 7 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.115 7 G C 0.089 174.989 174.900 -0.000 0.000 1.053 7 G CA -0.227 44.873 45.100 -0.000 0.000 0.733 7 G HN -0.377 7.820 8.290 -0.000 0.093 0.482 8 G N -1.426 107.374 108.800 -0.000 0.000 2.221 8 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.265 8 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.265 8 G C -1.391 173.509 174.900 -0.000 0.000 1.041 8 G CA 0.335 45.435 45.100 -0.000 0.000 0.807 8 G HN 0.202 8.492 8.290 -0.000 0.000 0.502 9 T N -3.732 110.822 114.554 -0.000 0.000 2.861 9 T HA 0.200 4.550 4.350 -0.000 0.000 0.287 9 T C -2.070 172.630 174.700 -0.000 0.000 1.003 9 T CA -1.368 60.732 62.100 -0.000 0.000 0.977 9 T CB 2.246 71.114 68.868 -0.000 0.000 0.996 9 T HN -0.549 7.670 8.240 -0.000 0.021 0.448 10 c N 3.649 122.249 118.600 -0.000 0.000 2.535 10 c HA 0.316 4.886 4.570 -0.000 0.000 0.319 10 c C 0.498 174.588 174.090 -0.000 0.000 1.171 10 c CA -0.636 55.693 56.329 -0.000 0.000 1.394 10 c CB 2.935 45.445 42.510 -0.000 0.000 1.990 10 c HN 0.487 8.717 8.230 -0.000 0.000 0.466 11 N N 3.883 122.583 118.700 -0.000 0.000 2.216 11 N HA -0.051 4.689 4.740 -0.000 0.000 0.183 11 N C -0.156 175.354 175.510 -0.000 0.000 1.017 11 N CA 1.720 54.770 53.050 -0.000 0.000 0.861 11 N CB 0.554 39.041 38.487 -0.000 0.000 0.986 11 N HN 0.656 9.036 8.380 -0.000 0.000 0.428 12 T N 2.805 117.359 114.554 -0.000 0.000 2.829 12 T HA 0.051 4.401 4.350 -0.000 0.000 0.293 12 T C -1.747 172.953 174.700 -0.000 0.000 0.970 12 T CA 0.445 62.545 62.100 -0.000 0.000 1.168 12 T CB 0.272 69.140 68.868 -0.000 0.000 0.911 12 T HN -0.306 7.965 8.240 -0.000 -0.031 0.535 13 P HA -0.104 4.316 4.420 -0.000 0.000 0.263 13 P C 0.816 178.116 177.300 -0.000 0.000 1.195 13 P CA 0.751 63.851 63.100 -0.000 0.000 0.762 13 P CB -0.374 31.326 31.700 -0.000 0.000 0.799 14 G N 3.665 112.465 108.800 -0.000 0.000 2.162 14 G HA2 -0.482 3.478 3.960 -0.000 0.000 0.260 14 G HA3 -0.482 3.478 3.960 -0.000 0.000 0.260 14 G C -0.267 174.633 174.900 -0.000 0.000 0.976 14 G CA 0.209 45.309 45.100 -0.000 0.000 0.655 14 G HN 0.356 8.646 8.290 -0.000 0.000 0.533 15 c N 1.534 120.134 118.600 -0.000 0.000 2.303 15 c HA 0.471 5.220 4.570 -0.000 -0.178 0.341 15 c C 0.393 174.483 174.090 -0.000 0.000 1.244 15 c CA -1.164 55.165 56.329 -0.000 0.000 1.765 15 c CB -0.883 41.627 42.510 -0.000 0.000 2.379 15 c HN -0.184 7.988 8.230 -0.000 0.058 0.530 16 T N 4.147 118.701 114.554 -0.000 0.000 2.869 16 T HA 0.062 4.412 4.350 -0.000 0.000 0.295 16 T C -0.035 174.665 174.700 -0.000 0.000 0.987 16 T CA -1.965 60.135 62.100 -0.000 0.000 1.109 16 T CB 0.963 69.831 68.868 -0.000 0.000 0.932 16 T HN 0.690 8.930 8.240 -0.000 0.000 0.518 17 c N 7.163 125.763 118.600 -0.000 0.000 2.642 17 c HA 0.033 4.603 4.570 -0.000 0.000 0.420 17 c C -0.737 173.353 174.090 -0.000 0.000 1.349 17 c CA 0.370 56.699 56.329 -0.000 0.000 1.821 17 c CB -0.746 41.764 42.510 -0.000 0.000 2.637 17 c HN 0.600 8.830 8.230 -0.000 0.000 0.605 18 S N 5.088 120.788 115.700 -0.000 0.000 2.840 18 S HA 0.288 4.758 4.470 -0.000 0.000 0.307 18 S C -1.576 173.024 174.600 -0.000 0.000 1.180 18 S CA -1.162 57.038 58.200 -0.000 0.000 0.846 18 S CB 2.288 65.488 63.200 -0.000 0.000 1.233 18 S HN 0.292 8.518 8.310 -0.000 0.084 0.548 19 K N 1.489 121.889 120.400 -0.000 0.000 1.895 19 K HA -0.368 3.952 4.320 -0.000 0.000 0.229 19 K C -0.411 176.189 176.600 -0.000 0.000 1.161 19 K CA 1.470 57.757 56.287 -0.000 0.000 1.288 19 K CB -2.278 30.222 32.500 -0.000 0.000 0.962 19 K HN 0.321 8.571 8.250 -0.000 0.000 0.326 20 N N -0.928 117.772 118.700 -0.000 0.000 2.713 20 N HA -0.326 4.414 4.740 -0.000 0.000 0.251 20 N C -1.752 173.758 175.510 -0.000 0.000 1.117 20 N CA 1.617 54.667 53.050 -0.000 0.000 0.770 20 N CB -0.243 38.244 38.487 -0.000 0.000 1.137 20 N HN 0.172 8.541 8.380 -0.000 0.011 0.566 21 K N -4.213 116.187 120.400 -0.000 0.000 2.546 21 K HA 0.367 4.863 4.320 -0.000 -0.176 0.264 21 K C -1.164 175.436 176.600 -0.000 0.000 0.937 21 K CA -1.555 54.732 56.287 -0.000 0.000 0.833 21 K CB 3.706 36.206 32.500 -0.000 0.000 1.378 21 K HN -0.473 7.586 8.250 -0.000 0.191 0.432 22 c N 1.389 119.989 118.600 -0.000 0.000 2.435 22 c HA 0.467 5.194 4.570 -0.000 -0.157 0.375 22 c C 0.375 174.465 174.090 -0.000 0.000 1.281 22 c CA -0.754 55.575 56.329 -0.000 0.000 1.963 22 c CB -0.706 41.804 42.510 -0.000 0.000 2.490 22 c HN 0.736 8.966 8.230 -0.000 0.000 0.557 23 T N 1.401 115.955 114.554 -0.000 0.000 2.863 23 T HA 0.409 4.903 4.350 -0.000 -0.143 0.285 23 T C -0.578 174.122 174.700 -0.000 0.000 1.009 23 T CA -1.636 60.464 62.100 -0.000 0.000 0.989 23 T CB 2.820 71.688 68.868 -0.000 0.000 1.004 23 T HN 1.140 9.268 8.240 -0.000 0.112 0.455 24 R N 4.096 124.596 120.500 -0.000 0.000 2.408 24 R HA 0.264 4.604 4.340 -0.000 0.000 0.308 24 R C 0.280 176.580 176.300 -0.000 0.000 1.210 24 R CA -1.954 54.146 56.100 -0.000 0.000 1.115 24 R CB -1.296 29.004 30.300 -0.000 0.000 1.127 24 R HN 0.710 8.873 8.270 -0.000 0.107 0.523 25 N N 3.472 122.172 118.700 -0.000 0.000 2.735 25 N HA -0.307 4.433 4.740 -0.000 0.000 0.248 25 N C -0.450 175.060 175.510 -0.000 0.000 1.083 25 N CA 1.168 54.218 53.050 -0.000 0.000 0.703 25 N CB -1.305 37.182 38.487 -0.000 0.000 1.005 25 N HN 0.582 8.962 8.380 -0.000 0.000 0.550 26 G N -6.957 101.843 108.800 -0.000 0.000 2.254 26 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.225 26 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.225 26 G C -0.752 174.148 174.900 -0.000 0.000 1.003 26 G CA -0.291 44.809 45.100 -0.000 0.000 0.622 26 G HN -0.267 8.008 8.290 -0.000 0.015 0.507 27 L N 3.255 124.478 121.223 -0.000 0.000 2.325 27 L HA 0.407 4.747 4.340 -0.000 0.000 0.284 27 L C -1.979 174.891 176.870 -0.000 0.000 1.089 27 L CA -2.792 52.048 54.840 -0.000 0.000 0.836 27 L CB 0.555 42.614 42.059 -0.000 0.000 1.184 27 L HN -0.501 7.543 8.230 -0.000 0.186 0.444 28 P HA 0.132 4.707 4.420 -0.000 -0.155 0.225 28 P C -1.519 175.781 177.300 -0.000 0.000 1.768 28 P CA -0.786 62.314 63.100 -0.000 0.000 0.943 28 P CB -1.888 29.812 31.700 -0.000 0.000 1.936 29 V N 0.000 119.914 119.914 -0.000 0.000 0.000 29 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 29 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 29 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 29 V HN 0.000 8.081 8.190 -0.000 0.109 0.000