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 1bgy_1_K DATA FIRST_RESID 15 DATA SEQUENCE RNWVPTAQLW GAVGAVGLVS AT 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 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R C 0.000 176.309 176.300 0.014 0.000 0.893 15 R CA 0.000 56.194 56.100 0.157 0.000 0.921 15 R CB 0.000 30.387 30.300 0.144 0.000 0.687 16 N N 0.304 118.867 118.700 -0.227 0.000 2.512 16 N HA -0.040 4.700 4.740 -0.000 0.000 0.183 16 N C 1.071 176.307 175.510 -0.457 0.000 1.073 16 N CA 0.926 53.731 53.050 -0.408 0.000 0.911 16 N CB -0.104 38.031 38.487 -0.587 0.000 0.964 16 N HN 0.298 nan 8.380 nan 0.000 0.447 17 W N 0.389 121.717 121.300 0.047 0.000 2.358 17 W HA -0.097 4.563 4.660 -0.000 0.000 0.303 17 W C 2.186 178.743 176.519 0.063 0.000 1.208 17 W CA 0.131 57.516 57.345 0.065 0.000 1.274 17 W CB -0.753 28.739 29.460 0.053 0.000 1.138 17 W HN -0.184 nan 8.180 nan 0.000 0.515 18 V N 1.585 121.617 119.914 0.196 0.000 2.220 18 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 18 V C -0.230 175.902 176.094 0.064 0.000 1.049 18 V CA 2.198 64.571 62.300 0.121 0.000 1.003 18 V CB -2.216 29.656 31.823 0.083 0.000 0.634 18 V HN -0.043 nan 8.190 nan 0.000 0.444 19 P HA -0.158 nan 4.420 nan 0.000 0.216 19 P C 1.857 179.116 177.300 -0.069 0.000 1.150 19 P CA 1.906 64.978 63.100 -0.047 0.000 0.843 19 P CB -0.195 31.453 31.700 -0.087 0.000 0.787 20 T N -1.115 113.406 114.554 -0.055 0.000 2.812 20 T HA 0.018 4.368 4.350 -0.000 0.000 0.264 20 T C 1.812 176.616 174.700 0.173 0.000 1.042 20 T CA 1.320 63.408 62.100 -0.021 0.000 1.140 20 T CB -0.659 68.210 68.868 0.002 0.000 0.870 20 T HN 0.006 nan 8.240 nan 0.000 0.445 21 A N 0.666 123.653 122.820 0.278 0.000 2.015 21 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 21 A C 2.180 179.878 177.584 0.189 0.000 1.163 21 A CA 1.146 53.371 52.037 0.314 0.000 0.646 21 A CB -0.403 18.755 19.000 0.263 0.000 0.806 21 A HN 0.526 nan 8.150 nan 0.000 0.448 22 Q N -0.579 119.276 119.800 0.091 0.000 2.187 22 Q HA 0.013 4.353 4.340 -0.000 0.000 0.199 22 Q C 1.838 177.827 176.000 -0.019 0.000 0.957 22 Q CA 1.089 56.914 55.803 0.036 0.000 0.857 22 Q CB -0.156 28.589 28.738 0.011 0.000 0.929 22 Q HN 0.774 nan 8.270 nan 0.000 0.453 23 L N -2.211 118.941 121.223 -0.118 0.000 2.270 23 L HA -0.012 4.328 4.340 -0.000 0.000 0.210 23 L C 1.735 178.461 176.870 -0.240 0.000 1.104 23 L CA 0.459 55.153 54.840 -0.243 0.000 0.804 23 L CB -0.492 41.332 42.059 -0.392 0.000 0.937 23 L HN 0.246 nan 8.230 nan 0.000 0.450 24 W N 1.250 122.567 121.300 0.028 0.000 2.418 24 W HA -0.010 4.650 4.660 -0.000 0.000 0.292 24 W C 2.589 179.125 176.519 0.029 0.000 1.213 24 W CA 0.627 57.993 57.345 0.035 0.000 1.283 24 W CB -0.451 29.042 29.460 0.055 0.000 1.119 24 W HN 0.124 nan 8.180 nan 0.000 0.542 25 G N 0.819 109.760 108.800 0.235 0.000 2.514 25 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.217 25 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.217 25 G C 1.643 176.602 174.900 0.098 0.000 1.198 25 G CA 1.977 47.161 45.100 0.140 0.000 0.780 25 G HN 0.316 nan 8.290 nan 0.000 0.565 26 A N -0.056 122.796 122.820 0.054 0.000 1.884 26 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 26 A C 2.648 180.258 177.584 0.043 0.000 1.197 26 A CA 2.359 54.410 52.037 0.024 0.000 0.637 26 A CB -1.076 17.912 19.000 -0.020 0.000 0.827 26 A HN 0.374 nan 8.150 nan 0.000 0.450 27 V N -0.197 119.754 119.914 0.061 0.000 2.231 27 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 27 V C 2.825 178.986 176.094 0.110 0.000 1.058 27 V CA 2.461 64.820 62.300 0.099 0.000 1.022 27 V CB -1.492 30.451 31.823 0.200 0.000 0.640 27 V HN 0.690 nan 8.190 nan 0.000 0.445 28 G N -0.965 107.917 108.800 0.136 0.000 2.491 28 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 28 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 28 G C 1.772 176.711 174.900 0.065 0.000 1.180 28 G CA 1.422 46.581 45.100 0.098 0.000 0.774 28 G HN 0.685 nan 8.290 nan 0.000 0.562 29 A N 0.157 123.012 122.820 0.058 0.000 1.849 29 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 29 A C 2.658 180.262 177.584 0.033 0.000 1.202 29 A CA 2.513 54.573 52.037 0.040 0.000 0.629 29 A CB -1.000 18.020 19.000 0.034 0.000 0.834 29 A HN 0.396 nan 8.150 nan 0.000 0.447 30 V N 0.199 120.132 119.914 0.031 0.000 2.252 30 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 30 V C 2.828 178.939 176.094 0.027 0.000 1.056 30 V CA 2.158 64.472 62.300 0.024 0.000 1.022 30 V CB -1.921 29.913 31.823 0.019 0.000 0.641 30 V HN 0.670 nan 8.190 nan 0.000 0.445 31 G N 0.027 108.850 108.800 0.038 0.000 2.628 31 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.217 31 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.217 31 G C 1.573 176.491 174.900 0.029 0.000 1.240 31 G CA 1.592 46.714 45.100 0.038 0.000 0.792 31 G HN 0.432 nan 8.290 nan 0.000 0.593 32 L N 0.401 121.642 121.223 0.030 0.000 1.956 32 L HA -0.143 4.197 4.340 -0.000 0.000 0.216 32 L C 3.037 179.918 176.870 0.019 0.000 1.073 32 L CA 1.983 56.837 54.840 0.023 0.000 0.762 32 L CB -0.731 41.342 42.059 0.024 0.000 0.889 32 L HN 0.131 nan 8.230 nan 0.000 0.433 33 V N -0.747 119.178 119.914 0.019 0.000 2.226 33 V HA -0.438 3.682 4.120 -0.000 0.000 0.254 33 V C 2.693 178.795 176.094 0.013 0.000 1.065 33 V CA 2.343 64.652 62.300 0.015 0.000 1.039 33 V CB -1.098 30.733 31.823 0.014 0.000 0.653 33 V HN 0.766 nan 8.190 nan 0.000 0.450 34 S N -0.566 115.143 115.700 0.015 0.000 2.361 34 S HA -0.185 4.285 4.470 -0.000 0.000 0.214 34 S C 2.153 176.761 174.600 0.013 0.000 1.034 34 S CA 2.010 60.218 58.200 0.013 0.000 1.025 34 S CB -0.680 62.528 63.200 0.014 0.000 0.996 34 S HN 0.709 nan 8.310 nan 0.000 0.422 35 A N 1.096 123.925 122.820 0.016 0.000 1.915 35 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 35 A C 1.671 179.262 177.584 0.013 0.000 1.198 35 A CA 2.154 54.200 52.037 0.015 0.000 0.647 35 A CB -1.814 17.197 19.000 0.018 0.000 0.825 35 A HN 0.685 nan 8.150 nan 0.000 0.456 36 T N 0.000 114.562 114.554 0.013 0.000 3.816 36 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 36 T CA 0.000 62.106 62.100 0.011 0.000 1.349 36 T CB 0.000 68.875 68.868 0.011 0.000 0.612 36 T HN 0.000 nan 8.240 nan 0.000 0.658