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 2yvc_1_F DATA FIRST_RESID 6 DATA SEQUENCE QMDITDINAP KPKKKQR 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 6 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 6 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 6 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 6 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 7 M N 0.551 120.151 119.600 -0.000 0.000 2.796 7 M HA 0.807 5.287 4.480 -0.000 0.000 0.303 7 M C -1.215 175.085 176.300 -0.000 0.000 1.240 7 M CA -0.386 54.914 55.300 -0.000 0.000 0.831 7 M CB 1.915 34.515 32.600 -0.000 0.000 1.750 7 M HN 0.781 9.071 8.290 -0.000 0.000 0.484 8 D N -0.329 120.071 120.400 -0.000 0.000 2.623 8 D HA 0.743 5.383 4.640 -0.000 0.000 0.241 8 D C -1.997 174.303 176.300 -0.000 0.000 1.241 8 D CA -0.465 53.535 54.000 -0.000 0.000 0.788 8 D CB 2.096 42.896 40.800 -0.000 0.000 1.413 8 D HN 0.756 9.126 8.370 -0.000 0.000 0.429 9 I N 0.953 121.523 120.570 -0.000 0.000 2.841 9 I HA 0.689 4.859 4.170 -0.000 0.000 0.298 9 I C -1.959 174.158 176.117 -0.000 0.000 1.304 9 I CA -0.215 61.085 61.300 -0.000 0.000 1.019 9 I CB 2.264 40.264 38.000 -0.000 0.000 1.282 9 I HN 0.396 8.606 8.210 -0.000 0.000 0.432 10 T N 3.857 118.411 114.554 -0.000 0.000 3.105 10 T HA 0.290 4.640 4.350 -0.000 0.000 0.321 10 T C -1.513 173.187 174.700 -0.000 0.000 1.135 10 T CA -0.639 61.461 62.100 -0.000 0.000 1.053 10 T CB 1.093 69.961 68.868 -0.000 0.000 1.133 10 T HN 0.586 8.826 8.240 -0.000 0.000 0.463 11 D N 5.187 125.587 120.400 -0.000 0.000 2.368 11 D HA 0.086 4.726 4.640 -0.000 0.000 0.268 11 D C 1.438 177.738 176.300 -0.000 0.000 1.298 11 D CA -0.222 53.778 54.000 -0.000 0.000 0.938 11 D CB 0.774 41.575 40.800 -0.000 0.000 1.101 11 D HN 0.428 8.798 8.370 -0.000 0.000 0.509 12 I N 2.082 122.652 120.570 -0.000 0.000 2.546 12 I HA -0.149 4.021 4.170 -0.000 0.000 0.255 12 I C 0.785 176.902 176.117 -0.000 0.000 1.163 12 I CA 1.130 62.430 61.300 -0.000 0.000 1.457 12 I CB -0.048 37.952 38.000 -0.000 0.000 1.092 12 I HN 0.252 8.462 8.210 -0.000 0.000 0.434 13 N N 0.574 119.274 118.700 -0.000 0.000 2.666 13 N HA 0.234 4.974 4.740 -0.000 0.000 0.253 13 N C -0.473 175.037 175.510 -0.000 0.000 1.621 13 N CA -0.057 52.993 53.050 -0.000 0.000 0.785 13 N CB 0.872 39.359 38.487 -0.000 0.000 1.332 13 N HN 0.025 8.405 8.380 -0.000 0.000 0.514 14 A N 1.591 124.411 122.820 -0.000 0.000 2.613 14 A HA 0.198 4.518 4.320 -0.000 0.000 0.230 14 A C -1.748 175.836 177.584 -0.000 0.000 1.051 14 A CA -0.124 51.913 52.037 -0.000 0.000 0.754 14 A CB -0.438 18.562 19.000 -0.000 0.000 0.979 14 A HN 0.293 8.443 8.150 -0.000 0.000 0.510 15 P HA 0.186 4.606 4.420 -0.000 0.000 0.271 15 P C -0.603 176.697 177.300 -0.000 0.000 1.218 15 P CA -0.345 62.755 63.100 -0.000 0.000 0.780 15 P CB 0.426 32.126 31.700 -0.000 0.000 0.901 16 K N 2.572 122.972 120.400 -0.000 0.000 2.382 16 K HA 0.214 4.534 4.320 -0.000 0.000 0.275 16 K C -1.734 174.866 176.600 -0.000 0.000 1.009 16 K CA -1.181 55.106 56.287 -0.000 0.000 0.970 16 K CB -0.757 31.743 32.500 -0.000 0.000 0.934 16 K HN 0.469 8.719 8.250 -0.000 0.000 0.479 17 P HA 0.119 4.539 4.420 -0.000 0.000 0.275 17 P C -0.778 176.522 177.300 -0.000 0.000 1.228 17 P CA -0.400 62.700 63.100 -0.000 0.000 0.786 17 P CB 0.480 32.180 31.700 -0.000 0.000 0.927 18 K N 1.573 121.973 120.400 -0.000 0.000 2.270 18 K HA 0.351 4.671 4.320 -0.000 0.000 0.276 18 K C 0.149 176.749 176.600 -0.000 0.000 1.023 18 K CA -0.725 55.562 56.287 -0.000 0.000 0.955 18 K CB 0.342 32.842 32.500 -0.000 0.000 0.975 18 K HN 0.300 8.550 8.250 -0.000 0.000 0.471 19 K N 2.419 122.819 120.400 -0.000 0.000 2.425 19 K HA 0.256 4.576 4.320 -0.000 0.000 0.259 19 K C -0.746 175.854 176.600 -0.000 0.000 0.978 19 K CA -0.610 55.677 56.287 -0.000 0.000 0.883 19 K CB 1.227 33.727 32.500 -0.000 0.000 1.110 19 K HN 0.294 8.544 8.250 -0.000 0.000 0.436 20 K N 2.559 122.959 120.400 -0.000 0.000 2.177 20 K HA 0.298 4.619 4.320 -0.000 0.000 0.238 20 K C -0.211 176.389 176.600 -0.000 0.000 1.015 20 K CA -0.696 55.591 56.287 -0.000 0.000 0.922 20 K CB 1.064 33.564 32.500 -0.000 0.000 1.127 20 K HN 0.746 8.996 8.250 -0.000 0.000 0.469 21 Q N 0.916 120.716 119.800 -0.000 0.000 2.205 21 Q HA 0.327 4.667 4.340 -0.000 0.000 0.249 21 Q C 0.081 176.081 176.000 -0.000 0.000 0.948 21 Q CA -0.669 55.134 55.803 -0.000 0.000 0.895 21 Q CB 1.527 30.265 28.738 -0.000 0.000 1.249 21 Q HN 0.304 8.574 8.270 -0.000 0.000 0.458 22 R N 0.000 120.500 120.500 -0.000 0.000 0.000 22 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 22 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 22 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 22 R HN 0.000 8.270 8.270 -0.000 0.000 0.000