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 1h9i_1_I DATA FIRST_RESID 1 DATA SEQUENCE GcPRILIRcK QDSDcLAGcV cTNNKFcGSP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 c N 4.626 123.229 118.600 0.005 0.000 2.340 2 c HA 0.847 5.417 4.570 -0.000 0.000 0.323 2 c C -1.933 172.160 174.090 0.004 0.000 1.260 2 c CA -1.734 54.599 56.329 0.007 0.000 1.464 2 c CB 0.663 43.178 42.510 0.009 0.000 2.156 2 c HN 0.652 nan 8.230 nan 0.000 0.476 3 P HA 0.228 nan 4.420 nan 0.000 0.268 3 P C -0.208 177.093 177.300 0.000 0.000 1.208 3 P CA 0.144 63.245 63.100 0.002 0.000 0.777 3 P CB 0.381 32.084 31.700 0.004 0.000 0.875 4 R N 1.268 121.765 120.500 -0.005 0.000 2.978 4 R HA 0.309 4.649 4.340 -0.000 0.000 0.298 4 R C 0.603 176.894 176.300 -0.015 0.000 1.296 4 R CA -0.391 55.702 56.100 -0.012 0.000 1.181 4 R CB -0.501 29.789 30.300 -0.016 0.000 1.348 4 R HN 0.510 nan 8.270 nan 0.000 0.585 5 I N 0.470 121.037 120.570 -0.005 0.000 2.638 5 I HA 0.094 4.264 4.170 -0.000 0.000 0.286 5 I C -0.353 175.764 176.117 -0.000 0.000 1.088 5 I CA -0.374 60.925 61.300 -0.002 0.000 1.397 5 I CB 0.809 38.814 38.000 0.008 0.000 1.414 5 I HN 0.135 nan 8.210 nan 0.000 0.566 6 L N 8.548 129.769 121.223 -0.003 0.000 2.261 6 L HA 0.484 4.824 4.340 -0.000 0.000 0.289 6 L C -0.994 175.919 176.870 0.072 0.000 1.059 6 L CA -0.330 54.512 54.840 0.002 0.000 0.816 6 L CB 0.419 42.454 42.059 -0.040 0.000 1.191 6 L HN 0.572 nan 8.230 nan 0.000 0.431 7 I N 4.866 125.513 120.570 0.130 0.000 2.499 7 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 7 I C -0.263 175.981 176.117 0.212 0.000 1.048 7 I CA -0.717 60.664 61.300 0.135 0.000 1.062 7 I CB 2.113 40.161 38.000 0.080 0.000 1.238 7 I HN 0.536 nan 8.210 nan 0.000 0.426 8 R N 4.431 125.029 120.500 0.163 0.000 2.438 8 R HA 0.523 4.863 4.340 -0.000 0.000 0.287 8 R C -0.666 175.620 176.300 -0.022 0.000 1.077 8 R CA -0.033 56.087 56.100 0.033 0.000 1.034 8 R CB 0.781 31.055 30.300 -0.044 0.000 0.993 8 R HN 0.805 nan 8.270 nan 0.000 0.459 9 c N -0.480 118.072 118.600 -0.081 0.000 3.154 9 c HA 0.893 5.463 4.570 -0.000 0.000 0.312 9 c C 0.755 174.805 174.090 -0.068 0.000 1.349 9 c CA -0.361 55.942 56.329 -0.043 0.000 1.518 9 c CB 1.477 43.984 42.510 -0.005 0.000 1.934 9 c HN 0.811 nan 8.230 nan 0.000 0.462 10 K N -0.392 119.983 120.400 -0.042 0.000 2.443 10 K HA 0.481 4.801 4.320 -0.000 0.000 0.200 10 K C 0.719 177.304 176.600 -0.025 0.000 1.278 10 K CA 1.099 57.363 56.287 -0.039 0.000 0.925 10 K CB -0.067 32.413 32.500 -0.033 0.000 1.225 10 K HN 0.992 nan 8.250 nan 0.000 0.514 11 Q N -0.692 119.099 119.800 -0.015 0.000 2.495 11 Q HA 0.397 4.737 4.340 -0.000 0.000 0.287 11 Q C -0.951 175.048 176.000 -0.002 0.000 1.078 11 Q CA -0.540 55.258 55.803 -0.008 0.000 0.793 11 Q CB 1.880 30.613 28.738 -0.007 0.000 1.459 11 Q HN -0.037 nan 8.270 nan 0.000 0.422 12 D N 1.172 121.573 120.400 0.001 0.000 2.190 12 D HA -0.182 4.458 4.640 -0.000 0.000 0.200 12 D C 1.869 178.173 176.300 0.007 0.000 0.992 12 D CA 2.176 56.179 54.000 0.006 0.000 0.854 12 D CB -0.045 40.759 40.800 0.005 0.000 0.936 12 D HN 0.670 nan 8.370 nan 0.000 0.462 13 S N 0.175 115.877 115.700 0.004 0.000 2.474 13 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 13 S C 1.272 175.875 174.600 0.006 0.000 0.997 13 S CA 0.752 58.954 58.200 0.004 0.000 0.949 13 S CB -0.009 63.192 63.200 0.002 0.000 0.766 13 S HN 0.023 nan 8.310 nan 0.000 0.517 14 D N 0.831 121.234 120.400 0.006 0.000 2.348 14 D HA 0.137 4.777 4.640 -0.000 0.000 0.216 14 D C 0.468 176.777 176.300 0.015 0.000 0.970 14 D CA 0.236 54.241 54.000 0.008 0.000 0.889 14 D CB -0.303 40.500 40.800 0.005 0.000 0.912 14 D HN 0.423 nan 8.370 nan 0.000 0.524 15 c N 0.739 119.349 118.600 0.017 0.000 2.335 15 c HA 0.444 5.014 4.570 -0.000 0.000 0.363 15 c C 0.898 174.998 174.090 0.017 0.000 1.198 15 c CA -1.100 55.242 56.329 0.022 0.000 2.279 15 c CB 1.105 43.630 42.510 0.025 0.000 2.334 15 c HN 0.134 nan 8.230 nan 0.000 0.559 16 L N 1.897 123.131 121.223 0.018 0.000 2.466 16 L HA 0.370 4.710 4.340 -0.000 0.000 0.257 16 L C 0.963 177.840 176.870 0.012 0.000 1.189 16 L CA -0.283 54.565 54.840 0.013 0.000 0.813 16 L CB 0.058 42.124 42.059 0.013 0.000 1.118 16 L HN 0.859 nan 8.230 nan 0.000 0.471 17 A N 0.996 123.822 122.820 0.009 0.000 2.580 17 A HA 0.350 4.670 4.320 -0.000 0.000 0.244 17 A C 1.115 178.704 177.584 0.008 0.000 1.045 17 A CA 0.859 52.901 52.037 0.008 0.000 0.761 17 A CB -0.540 18.464 19.000 0.006 0.000 0.962 17 A HN 1.112 nan 8.150 nan 0.000 0.512 18 G N 0.841 109.646 108.800 0.008 0.000 2.238 18 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 18 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 18 G C 0.295 175.202 174.900 0.011 0.000 0.996 18 G CA 0.052 45.157 45.100 0.008 0.000 0.632 18 G HN 1.280 nan 8.290 nan 0.000 0.503 19 c N 0.878 119.486 118.600 0.014 0.000 2.399 19 c HA 0.910 5.480 4.570 -0.000 0.000 0.348 19 c C 0.716 174.817 174.090 0.019 0.000 1.183 19 c CA -0.269 56.071 56.329 0.018 0.000 2.023 19 c CB 1.317 43.841 42.510 0.024 0.000 2.361 19 c HN 1.118 nan 8.230 nan 0.000 0.521 20 V N -0.890 119.037 119.914 0.022 0.000 3.001 20 V HA 0.632 4.752 4.120 -0.000 0.000 0.314 20 V C -0.239 175.872 176.094 0.028 0.000 1.099 20 V CA -0.763 61.550 62.300 0.021 0.000 0.989 20 V CB 1.052 32.885 31.823 0.017 0.000 1.040 20 V HN 1.045 nan 8.190 nan 0.000 0.434 21 c N 4.278 122.891 118.600 0.021 0.000 2.540 21 c HA 0.635 5.205 4.570 -0.000 0.000 0.377 21 c C 1.225 175.327 174.090 0.021 0.000 1.274 21 c CA 0.666 57.007 56.329 0.021 0.000 1.718 21 c CB -1.215 41.297 42.510 0.004 0.000 2.391 21 c HN 1.259 nan 8.230 nan 0.000 0.565 22 T N 2.068 116.645 114.554 0.038 0.000 2.849 22 T HA 0.295 4.645 4.350 -0.000 0.000 0.276 22 T C 1.437 176.150 174.700 0.022 0.000 0.971 22 T CA 0.222 62.344 62.100 0.037 0.000 0.949 22 T CB 0.409 69.312 68.868 0.058 0.000 1.093 22 T HN 0.820 nan 8.240 nan 0.000 0.545 23 N N -0.059 118.653 118.700 0.022 0.000 2.242 23 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 23 N C 1.758 177.270 175.510 0.003 0.000 1.005 23 N CA 2.196 55.253 53.050 0.011 0.000 0.877 23 N CB -1.664 36.834 38.487 0.018 0.000 0.983 23 N HN 0.965 nan 8.380 nan 0.000 0.439 24 N N -1.533 117.183 118.700 0.025 0.000 2.230 24 N HA 0.470 5.210 4.740 -0.000 0.000 0.202 24 N C 1.297 176.705 175.510 -0.171 0.000 1.119 24 N CA 1.580 54.634 53.050 0.006 0.000 0.851 24 N CB -0.464 38.112 38.487 0.148 0.000 0.990 24 N HN 1.377 nan 8.380 nan 0.000 0.497 25 K N -1.073 119.238 120.400 -0.148 0.000 3.291 25 K HA -0.109 4.211 4.320 -0.000 0.000 0.290 25 K C -0.175 176.173 176.600 -0.419 0.000 1.235 25 K CA 1.228 57.359 56.287 -0.259 0.000 0.848 25 K CB -3.076 29.239 32.500 -0.307 0.000 1.295 25 K HN 0.705 nan 8.250 nan 0.000 0.497 26 F N -0.649 119.301 119.950 -0.000 0.000 2.508 26 F HA 0.545 5.072 4.527 -0.000 0.000 0.325 26 F C 1.359 177.159 175.800 -0.000 0.000 1.090 26 F CA -1.265 56.735 58.000 -0.000 0.000 0.945 26 F CB 1.845 40.845 39.000 -0.000 0.000 1.156 26 F HN 0.215 nan 8.300 nan 0.000 0.463 27 c N 2.127 120.848 118.600 0.202 0.000 2.662 27 c HA 0.630 5.200 4.570 -0.000 0.000 0.420 27 c C 0.853 175.001 174.090 0.098 0.000 1.314 27 c CA -0.108 56.287 56.329 0.111 0.000 1.963 27 c CB -0.738 41.819 42.510 0.078 0.000 2.686 27 c HN 0.983 nan 8.230 nan 0.000 0.609 28 G N 1.559 110.398 108.800 0.064 0.000 2.600 28 G HA2 0.520 4.480 3.960 -0.000 0.000 0.293 28 G HA3 0.520 4.480 3.960 -0.000 0.000 0.293 28 G C -1.180 173.737 174.900 0.029 0.000 1.408 28 G CA -0.369 44.756 45.100 0.043 0.000 0.782 28 G HN 0.666 nan 8.290 nan 0.000 0.482 29 S N 1.312 117.024 115.700 0.020 0.000 2.572 29 S HA 0.455 4.925 4.470 -0.000 0.000 0.279 29 S C -1.551 173.059 174.600 0.017 0.000 1.341 29 S CA -0.422 57.787 58.200 0.015 0.000 1.043 29 S CB 0.844 64.050 63.200 0.010 0.000 0.887 29 S HN 0.466 nan 8.310 nan 0.000 0.516 30 P HA 0.000 nan 4.420 nan 0.000 0.216 30 P CA 0.000 63.108 63.100 0.014 0.000 0.800 30 P CB 0.000 31.706 31.700 0.011 0.000 0.726