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 1jac_1_B DATA FIRST_RESID 4 DATA SEQUENCE SGKSQTVIVG SWGAK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 -0.001 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 5 G N 1.040 109.840 108.800 -0.000 0.000 2.435 5 G HA2 -0.234 3.726 3.960 0.000 0.000 0.245 5 G HA3 -0.234 3.726 3.960 0.000 0.000 0.245 5 G C -0.233 174.667 174.900 0.000 0.000 1.073 5 G CA 0.892 45.992 45.100 -0.000 0.000 0.638 5 G HN 0.755 nan 8.290 nan 0.000 0.521 6 K N 1.247 121.647 120.400 0.000 0.000 2.213 6 K HA 0.584 4.904 4.320 0.000 0.000 0.270 6 K C 0.296 176.896 176.600 0.000 0.000 1.002 6 K CA 0.073 56.361 56.287 0.000 0.000 0.868 6 K CB 1.896 34.396 32.500 0.000 0.000 1.093 6 K HN 0.215 nan 8.250 nan 0.000 0.454 7 S N 2.554 118.255 115.700 0.001 0.000 2.593 7 S HA 0.049 4.519 4.470 0.000 0.000 0.269 7 S C -0.428 174.173 174.600 0.002 0.000 1.334 7 S CA -0.425 57.776 58.200 0.001 0.000 1.015 7 S CB 0.513 63.714 63.200 0.002 0.000 0.912 7 S HN 0.596 nan 8.310 nan 0.000 0.541 8 Q N 0.794 120.595 119.800 0.002 0.000 2.528 8 Q HA 0.733 5.073 4.340 0.000 0.000 0.289 8 Q C -0.989 175.012 176.000 0.003 0.000 1.091 8 Q CA -1.012 54.792 55.803 0.001 0.000 0.797 8 Q CB 1.833 30.571 28.738 -0.000 0.000 1.466 8 Q HN 0.579 nan 8.270 nan 0.000 0.436 9 T N -1.126 113.430 114.554 0.004 0.000 2.894 9 T HA 0.300 4.650 4.350 0.000 0.000 0.309 9 T C -1.228 173.475 174.700 0.006 0.000 1.208 9 T CA -0.454 61.650 62.100 0.006 0.000 1.016 9 T CB 1.824 70.697 68.868 0.009 0.000 1.192 9 T HN 0.853 nan 8.240 nan 0.000 0.491 10 V N 5.461 125.380 119.914 0.008 0.000 2.458 10 V HA 0.538 4.658 4.120 0.000 0.000 0.287 10 V C -0.022 176.079 176.094 0.011 0.000 1.009 10 V CA 0.000 62.304 62.300 0.007 0.000 1.091 10 V CB -0.674 31.155 31.823 0.010 0.000 0.960 10 V HN 0.770 nan 8.190 nan 0.000 0.476 11 I N 7.089 127.661 120.570 0.003 0.000 2.377 11 I HA 0.717 4.887 4.170 0.000 0.000 0.293 11 I C -0.551 175.560 176.117 -0.010 0.000 0.987 11 I CA -0.155 61.148 61.300 0.006 0.000 1.185 11 I CB 1.726 39.728 38.000 0.003 0.000 1.341 11 I HN 0.506 nan 8.210 nan 0.000 0.455 12 V N 7.883 127.801 119.914 0.006 0.000 2.628 12 V HA 0.979 5.099 4.120 0.000 0.000 0.306 12 V C 0.518 176.520 176.094 -0.152 0.000 1.045 12 V CA 0.774 63.054 62.300 -0.034 0.000 0.905 12 V CB 0.904 32.758 31.823 0.052 0.000 0.997 12 V HN 1.374 nan 8.190 nan 0.000 0.436 13 G N 3.912 112.465 108.800 -0.411 0.000 2.513 13 G HA2 0.117 4.077 3.960 0.000 0.000 0.227 13 G HA3 0.117 4.077 3.960 0.000 0.000 0.227 13 G C 0.075 174.594 174.900 -0.635 0.000 1.176 13 G CA 0.243 44.772 45.100 -0.952 0.000 0.967 13 G HN 2.120 nan 8.290 nan 0.000 0.587 14 S N -1.662 113.677 115.700 -0.602 0.000 3.431 14 S HA 0.079 4.549 4.470 0.000 0.000 0.884 14 S C -1.044 173.364 174.600 -0.319 0.000 0.414 14 S CA 0.574 58.614 58.200 -0.266 0.000 1.396 14 S CB -1.325 61.745 63.200 -0.216 0.000 0.842 14 S HN 1.254 nan 8.310 nan 0.000 1.090 15 W N 3.356 124.656 121.300 -0.000 0.000 2.417 15 W HA 0.576 5.236 4.660 -0.000 0.000 0.315 15 W C 0.790 177.309 176.519 -0.000 0.000 1.045 15 W CA 0.518 57.863 57.345 -0.000 0.000 1.221 15 W CB 1.259 30.719 29.460 -0.000 0.000 1.309 15 W HN 1.274 nan 8.180 nan 0.000 0.453 16 G N 1.254 110.167 108.800 0.189 0.000 2.295 16 G HA2 0.186 4.146 3.960 0.000 0.000 0.195 16 G HA3 0.186 4.146 3.960 0.000 0.000 0.195 16 G C -0.515 174.422 174.900 0.061 0.000 1.269 16 G CA -0.379 44.789 45.100 0.114 0.000 1.170 16 G HN 0.711 nan 8.290 nan 0.000 0.511 17 A N 0.196 123.042 122.820 0.043 0.000 2.536 17 A HA 0.498 4.818 4.320 0.000 0.000 0.234 17 A C 0.800 178.389 177.584 0.009 0.000 1.076 17 A CA 1.718 53.769 52.037 0.023 0.000 0.769 17 A CB 0.113 19.125 19.000 0.019 0.000 1.020 17 A HN 0.903 nan 8.150 nan 0.000 0.508 18 K N 0.000 120.400 120.400 0.000 0.000 0.000 18 K HA 0.000 4.320 4.320 0.000 0.000 0.000 18 K CA 0.000 56.279 56.287 -0.013 0.000 0.000 18 K CB 0.000 32.491 32.500 -0.015 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000