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_W 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 0.000 176.308 176.300 0.013 0.000 0.893 15 R CA 0.000 56.193 56.100 0.155 0.000 0.921 15 R CB 0.000 30.385 30.300 0.141 0.000 0.687 16 N N 0.355 118.919 118.700 -0.228 0.000 2.520 16 N HA -0.052 4.688 4.740 -0.000 0.000 0.185 16 N C 1.016 176.246 175.510 -0.467 0.000 1.068 16 N CA 0.881 53.688 53.050 -0.405 0.000 0.911 16 N CB -0.117 38.022 38.487 -0.579 0.000 0.961 16 N HN 0.301 nan 8.380 nan 0.000 0.446 17 W N 0.164 121.492 121.300 0.047 0.000 2.363 17 W HA -0.073 4.587 4.660 -0.000 0.000 0.296 17 W C 2.167 178.724 176.519 0.064 0.000 1.212 17 W CA 0.054 57.438 57.345 0.065 0.000 1.260 17 W CB -0.668 28.823 29.460 0.052 0.000 1.131 17 W HN -0.176 nan 8.180 nan 0.000 0.530 18 V N 1.309 121.335 119.914 0.186 0.000 2.223 18 V HA -0.245 3.874 4.120 -0.000 0.000 0.244 18 V C -0.348 175.786 176.094 0.066 0.000 1.045 18 V CA 2.080 64.451 62.300 0.120 0.000 1.000 18 V CB -2.062 29.811 31.823 0.082 0.000 0.635 18 V HN -0.038 nan 8.190 nan 0.000 0.445 19 P HA -0.134 nan 4.420 nan 0.000 0.218 19 P C 1.828 179.090 177.300 -0.064 0.000 1.148 19 P CA 1.747 64.821 63.100 -0.043 0.000 0.822 19 P CB -0.108 31.547 31.700 -0.075 0.000 0.784 20 T N -1.465 113.061 114.554 -0.046 0.000 2.896 20 T HA 0.045 4.394 4.350 -0.000 0.000 0.263 20 T C 1.767 176.588 174.700 0.201 0.000 1.050 20 T CA 1.140 63.234 62.100 -0.010 0.000 1.140 20 T CB -0.617 68.257 68.868 0.011 0.000 0.877 20 T HN -0.029 nan 8.240 nan 0.000 0.457 21 A N 0.741 123.729 122.820 0.280 0.000 2.015 21 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 21 A C 2.188 179.887 177.584 0.192 0.000 1.163 21 A CA 1.194 53.418 52.037 0.312 0.000 0.646 21 A CB -0.413 18.738 19.000 0.251 0.000 0.806 21 A HN 0.520 nan 8.150 nan 0.000 0.448 22 Q N -0.518 119.337 119.800 0.093 0.000 2.187 22 Q HA 0.011 4.351 4.340 -0.000 0.000 0.199 22 Q C 1.885 177.878 176.000 -0.013 0.000 0.957 22 Q CA 1.081 56.908 55.803 0.039 0.000 0.857 22 Q CB -0.171 28.575 28.738 0.014 0.000 0.929 22 Q HN 0.737 nan 8.270 nan 0.000 0.453 23 L N -1.938 119.218 121.223 -0.112 0.000 2.270 23 L HA -0.043 4.296 4.340 -0.000 0.000 0.210 23 L C 1.773 178.494 176.870 -0.248 0.000 1.104 23 L CA 0.597 55.291 54.840 -0.244 0.000 0.804 23 L CB -0.535 41.282 42.059 -0.403 0.000 0.937 23 L HN 0.308 nan 8.230 nan 0.000 0.450 24 W N 1.198 122.515 121.300 0.028 0.000 2.381 24 W HA -0.030 4.630 4.660 -0.000 0.000 0.301 24 W C 2.607 179.143 176.519 0.028 0.000 1.205 24 W CA 0.656 58.022 57.345 0.034 0.000 1.285 24 W CB -0.561 28.932 29.460 0.054 0.000 1.133 24 W HN 0.128 nan 8.180 nan 0.000 0.521 25 G N 0.947 109.887 108.800 0.233 0.000 2.553 25 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.218 25 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.218 25 G C 1.633 176.591 174.900 0.096 0.000 1.195 25 G CA 2.130 47.312 45.100 0.137 0.000 0.779 25 G HN 0.335 nan 8.290 nan 0.000 0.577 26 A N -0.283 122.569 122.820 0.052 0.000 1.892 26 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 26 A C 2.662 180.268 177.584 0.037 0.000 1.188 26 A CA 2.175 54.225 52.037 0.022 0.000 0.631 26 A CB -0.884 18.104 19.000 -0.020 0.000 0.822 26 A HN 0.351 nan 8.150 nan 0.000 0.447 27 V N -0.184 119.764 119.914 0.057 0.000 2.255 27 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 27 V C 2.827 178.986 176.094 0.109 0.000 1.051 27 V CA 2.258 64.614 62.300 0.093 0.000 1.018 27 V CB -1.475 30.457 31.823 0.182 0.000 0.641 27 V HN 0.653 nan 8.190 nan 0.000 0.445 28 G N -0.622 108.260 108.800 0.136 0.000 2.586 28 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.218 28 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.218 28 G C 1.798 176.737 174.900 0.065 0.000 1.216 28 G CA 1.627 46.786 45.100 0.098 0.000 0.786 28 G HN 0.674 nan 8.290 nan 0.000 0.583 29 A N 0.024 122.878 122.820 0.057 0.000 1.870 29 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 29 A C 2.634 180.237 177.584 0.032 0.000 1.224 29 A CA 2.971 55.032 52.037 0.039 0.000 0.650 29 A CB -1.097 17.923 19.000 0.033 0.000 0.836 29 A HN 0.555 nan 8.150 nan 0.000 0.454 30 V N 0.003 119.936 119.914 0.030 0.000 2.469 30 V HA -0.183 3.937 4.120 -0.000 0.000 0.251 30 V C 2.700 178.810 176.094 0.027 0.000 1.064 30 V CA 1.874 64.187 62.300 0.023 0.000 1.066 30 V CB -1.763 30.070 31.823 0.017 0.000 0.667 30 V HN 0.683 nan 8.190 nan 0.000 0.461 31 G N 0.075 108.898 108.800 0.038 0.000 2.484 31 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 31 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 31 G C 1.503 176.420 174.900 0.029 0.000 1.219 31 G CA 1.180 46.302 45.100 0.038 0.000 0.791 31 G HN 0.399 nan 8.290 nan 0.000 0.550 32 L N 0.539 121.780 121.223 0.030 0.000 1.951 32 L HA -0.164 4.176 4.340 -0.000 0.000 0.222 32 L C 3.032 179.913 176.870 0.019 0.000 1.078 32 L CA 1.940 56.794 54.840 0.023 0.000 0.778 32 L CB -0.823 41.250 42.059 0.024 0.000 0.893 32 L HN 0.124 nan 8.230 nan 0.000 0.436 33 V N -0.582 119.343 119.914 0.018 0.000 2.230 33 V HA -0.458 3.662 4.120 -0.000 0.000 0.256 33 V C 2.681 178.782 176.094 0.013 0.000 1.064 33 V CA 2.475 64.783 62.300 0.014 0.000 1.050 33 V CB -1.323 30.508 31.823 0.014 0.000 0.666 33 V HN 0.814 nan 8.190 nan 0.000 0.457 34 S N -0.026 115.683 115.700 0.014 0.000 2.380 34 S HA -0.185 4.285 4.470 -0.000 0.000 0.213 34 S C 2.150 176.758 174.600 0.013 0.000 1.037 34 S CA 2.236 60.444 58.200 0.013 0.000 1.034 34 S CB -0.778 62.430 63.200 0.013 0.000 1.022 34 S HN 0.807 nan 8.310 nan 0.000 0.418 35 A N 1.448 124.277 122.820 0.015 0.000 1.929 35 A HA -0.069 4.250 4.320 -0.000 0.000 0.221 35 A C 1.704 179.295 177.584 0.013 0.000 1.211 35 A CA 2.236 54.282 52.037 0.015 0.000 0.657 35 A CB -2.040 16.971 19.000 0.018 0.000 0.827 35 A HN 0.753 nan 8.150 nan 0.000 0.462 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