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 1fu2_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.796 175.800 -0.006 0.000 0.967 1 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 1 F CB 0.000 38.994 39.000 -0.011 0.000 1.145 2 V N 4.361 123.660 119.914 -1.026 0.000 2.407 2 V HA 0.469 4.569 4.120 -0.033 0.000 0.278 2 V C -0.909 174.889 176.094 -0.492 0.000 1.037 2 V CA -0.329 61.585 62.300 -0.643 0.000 0.900 2 V CB 1.340 32.794 31.823 -0.616 0.000 0.983 2 V HN 0.598 nan 8.190 nan 0.000 0.459 3 N N 4.804 123.405 118.700 -0.164 0.000 2.410 3 N HA 0.591 5.311 4.740 -0.033 0.000 0.287 3 N C -0.731 174.782 175.510 0.004 0.000 1.044 3 N CA -0.627 52.409 53.050 -0.024 0.000 0.881 3 N CB 2.120 40.640 38.487 0.055 0.000 1.405 3 N HN 0.848 nan 8.380 nan 0.000 0.490 4 Q N -0.235 119.598 119.800 0.056 0.000 2.854 4 Q HA 0.467 4.787 4.340 -0.033 0.000 0.331 4 Q C -1.189 174.972 176.000 0.268 0.000 0.859 4 Q CA -0.844 55.068 55.803 0.182 0.000 0.787 4 Q CB 0.969 29.845 28.738 0.229 0.000 1.410 4 Q HN 0.468 nan 8.270 nan 0.000 0.510 5 H N 0.457 119.524 119.070 -0.004 0.000 2.815 5 H HA 0.481 5.021 4.556 -0.026 0.000 0.350 5 H C -0.740 174.601 175.328 0.022 0.000 1.080 5 H CA -0.616 55.440 56.048 0.013 0.000 1.433 5 H CB -0.080 29.689 29.762 0.013 0.000 1.432 5 H HN 0.425 nan 8.280 nan 0.000 0.592 6 L N 3.220 124.534 121.223 0.151 0.000 2.401 6 L HA 0.421 4.742 4.340 -0.033 0.000 0.263 6 L C -0.663 176.276 176.870 0.115 0.000 1.004 6 L CA -0.165 54.737 54.840 0.103 0.000 0.881 6 L CB 0.572 42.695 42.059 0.106 0.000 1.219 6 L HN 0.725 nan 8.230 nan 0.000 0.441 7 C N -0.192 119.169 119.300 0.102 0.000 3.213 7 C HA 1.008 5.448 4.460 -0.033 0.000 0.319 7 C C 0.992 176.051 174.990 0.115 0.000 1.386 7 C CA -0.447 58.641 59.018 0.116 0.000 1.494 7 C CB 0.958 28.755 27.740 0.095 0.000 1.905 7 C HN 1.164 nan 8.230 nan 0.000 0.456 8 G N 1.460 110.324 108.800 0.106 0.000 2.598 8 G HA2 -0.143 3.797 3.960 -0.033 0.000 0.244 8 G HA3 -0.143 3.797 3.960 -0.033 0.000 0.244 8 G C 0.818 175.717 174.900 -0.001 0.000 1.302 8 G CA 0.872 46.004 45.100 0.053 0.000 0.903 8 G HN 1.932 nan 8.290 nan 0.000 0.575 9 S N -1.383 114.251 115.700 -0.111 0.000 2.406 9 S HA -0.104 4.346 4.470 -0.033 0.000 0.228 9 S C 1.763 176.268 174.600 -0.157 0.000 1.020 9 S CA 1.787 59.873 58.200 -0.189 0.000 0.965 9 S CB -0.445 62.609 63.200 -0.242 0.000 0.798 9 S HN 0.734 nan 8.310 nan 0.000 0.488 10 H N 1.239 120.281 119.070 -0.047 0.000 2.431 10 H HA -0.035 4.498 4.556 -0.039 0.000 0.297 10 H C 2.063 177.376 175.328 -0.025 0.000 1.115 10 H CA 1.622 57.647 56.048 -0.038 0.000 1.277 10 H CB -0.353 29.385 29.762 -0.039 0.000 1.372 10 H HN 0.413 nan 8.280 nan 0.000 0.516 11 L N 0.052 121.337 121.223 0.104 0.000 2.068 11 L HA -0.091 4.229 4.340 -0.033 0.000 0.204 11 L C 2.327 179.215 176.870 0.031 0.000 1.076 11 L CA 0.505 55.402 54.840 0.094 0.000 0.753 11 L CB -0.204 41.949 42.059 0.156 0.000 0.910 11 L HN -0.063 nan 8.230 nan 0.000 0.439 12 V N 0.992 120.852 119.914 -0.090 0.000 2.660 12 V HA -0.257 3.843 4.120 -0.033 0.000 0.257 12 V C 2.165 178.202 176.094 -0.095 0.000 1.088 12 V CA 1.917 64.085 62.300 -0.220 0.000 1.106 12 V CB -0.845 30.670 31.823 -0.514 0.000 0.686 12 V HN 0.600 nan 8.190 nan 0.000 0.481 13 E N 0.233 120.403 120.200 -0.050 0.000 2.489 13 E HA 0.134 4.464 4.350 -0.033 0.000 0.193 13 E C 1.980 178.618 176.600 0.063 0.000 1.057 13 E CA 0.878 57.280 56.400 0.003 0.000 0.866 13 E CB -0.000 29.697 29.700 -0.005 0.000 0.916 13 E HN 0.596 nan 8.360 nan 0.000 0.500 14 A N 1.616 124.453 122.820 0.029 0.000 1.903 14 A HA 0.068 4.368 4.320 -0.033 0.000 0.213 14 A C 2.196 179.751 177.584 -0.047 0.000 1.185 14 A CA 0.260 52.322 52.037 0.043 0.000 0.628 14 A CB -0.472 18.573 19.000 0.075 0.000 0.830 14 A HN 0.161 nan 8.150 nan 0.000 0.446 15 L N -0.970 120.142 121.223 -0.186 0.000 2.549 15 L HA -0.124 4.196 4.340 -0.033 0.000 0.229 15 L C 2.254 178.750 176.870 -0.623 0.000 1.158 15 L CA 0.809 55.384 54.840 -0.441 0.000 0.842 15 L CB -0.415 41.259 42.059 -0.642 0.000 0.952 15 L HN 0.676 nan 8.230 nan 0.000 0.452 16 Y N 0.029 120.072 120.300 -0.429 0.000 2.395 16 Y HA -0.114 4.427 4.550 -0.015 0.000 0.293 16 Y C 1.897 177.757 175.900 -0.066 0.000 1.123 16 Y CA 0.996 58.978 58.100 -0.196 0.000 1.227 16 Y CB 0.290 38.730 38.460 -0.034 0.000 1.012 16 Y HN 0.104 nan 8.280 nan 0.000 0.552 17 L N -0.797 120.245 121.223 -0.301 0.000 2.616 17 L HA 0.231 4.551 4.340 -0.033 0.000 0.229 17 L C 1.051 177.802 176.870 -0.198 0.000 1.110 17 L CA 0.536 55.177 54.840 -0.332 0.000 0.884 17 L CB 0.304 42.299 42.059 -0.106 0.000 1.115 17 L HN 0.099 nan 8.230 nan 0.000 0.481 18 V N -3.084 116.722 119.914 -0.180 0.000 3.570 18 V HA 0.015 4.115 4.120 -0.033 0.000 0.257 18 V C 2.036 178.038 176.094 -0.154 0.000 1.272 18 V CA 0.810 63.018 62.300 -0.154 0.000 1.079 18 V CB 0.142 31.876 31.823 -0.149 0.000 0.829 18 V HN 0.441 nan 8.190 nan 0.000 0.454 19 C N 0.467 119.661 119.300 -0.176 0.000 2.533 19 C HA 0.555 4.995 4.460 -0.033 0.000 0.272 19 C C 1.711 176.713 174.990 0.020 0.000 1.371 19 C CA 0.741 59.709 59.018 -0.084 0.000 1.758 19 C CB -1.244 26.423 27.740 -0.121 0.000 1.972 19 C HN 0.847 nan 8.230 nan 0.000 0.522 20 G N 0.439 109.238 108.800 -0.000 0.000 2.698 20 G HA2 -0.193 3.748 3.960 -0.033 0.000 0.233 20 G HA3 -0.193 3.748 3.960 -0.033 0.000 0.233 20 G C 0.322 175.272 174.900 0.084 0.000 1.352 20 G CA 0.210 45.320 45.100 0.016 0.000 0.879 20 G HN 0.338 nan 8.290 nan 0.000 0.567 21 E N 0.444 120.671 120.200 0.046 0.000 2.472 21 E HA -0.052 4.278 4.350 -0.033 0.000 0.200 21 E C 2.588 179.212 176.600 0.040 0.000 1.046 21 E CA 0.897 57.323 56.400 0.043 0.000 0.871 21 E CB -0.027 29.687 29.700 0.023 0.000 0.806 21 E HN 0.533 nan 8.360 nan 0.000 0.533 22 R N 0.018 120.552 120.500 0.057 0.000 2.089 22 R HA 0.086 4.406 4.340 -0.033 0.000 0.222 22 R C 1.327 177.646 176.300 0.031 0.000 1.151 22 R CA 1.201 57.329 56.100 0.047 0.000 0.908 22 R CB -0.113 30.224 30.300 0.062 0.000 0.813 22 R HN 0.141 nan 8.270 nan 0.000 0.440 23 G N -1.480 107.360 108.800 0.067 0.000 2.337 23 G HA2 0.347 4.287 3.960 -0.033 0.000 0.298 23 G HA3 0.347 4.287 3.960 -0.033 0.000 0.298 23 G C -1.479 173.471 174.900 0.085 0.000 1.335 23 G CA -0.727 44.327 45.100 -0.076 0.000 0.875 23 G HN 0.277 nan 8.290 nan 0.000 0.579 24 F N -2.053 117.909 119.950 0.020 0.000 3.052 24 F HA 0.884 5.389 4.527 -0.036 0.000 0.323 24 F C -0.967 174.873 175.800 0.067 0.000 1.178 24 F CA -1.679 56.280 58.000 -0.069 0.000 0.892 24 F CB 1.021 39.955 39.000 -0.110 0.000 1.416 24 F HN 0.999 nan 8.300 nan 0.000 0.488 25 F N -0.613 119.542 119.950 0.341 0.000 2.692 25 F HA 0.797 5.305 4.527 -0.032 0.000 0.320 25 F C -2.121 173.869 175.800 0.317 0.000 1.123 25 F CA -1.962 56.182 58.000 0.239 0.000 0.961 25 F CB 1.538 40.613 39.000 0.125 0.000 1.383 25 F HN 0.688 nan 8.300 nan 0.000 0.483 26 Y N 0.868 121.418 120.300 0.417 0.000 2.354 26 Y HA 0.548 5.089 4.550 -0.015 0.000 0.330 26 Y C -0.832 175.214 175.900 0.244 0.000 1.011 26 Y CA -0.874 57.391 58.100 0.274 0.000 1.099 26 Y CB 1.886 40.455 38.460 0.181 0.000 1.179 26 Y HN 0.949 nan 8.280 nan 0.000 0.442 27 T N 6.955 121.213 114.554 -0.493 0.000 2.788 27 T HA 0.387 4.718 4.350 -0.033 0.000 0.296 27 T C -2.091 172.226 174.700 -0.638 0.000 1.009 27 T CA -2.012 59.872 62.100 -0.360 0.000 0.949 27 T CB 1.398 70.198 68.868 -0.114 0.000 0.946 27 T HN 0.570 nan 8.240 nan 0.000 0.453 28 P HA 0.036 nan 4.420 nan 0.000 0.221 28 P C 0.111 177.374 177.300 -0.061 0.000 1.150 28 P CA 0.501 63.531 63.100 -0.116 0.000 0.800 28 P CB 0.217 31.997 31.700 0.135 0.000 0.787 29 K N 0.589 120.952 120.400 -0.061 0.000 2.416 29 K HA 0.164 4.464 4.320 -0.033 0.000 0.283 29 K C 0.840 177.422 176.600 -0.030 0.000 1.037 29 K CA 0.091 56.362 56.287 -0.027 0.000 0.995 29 K CB 0.184 32.671 32.500 -0.021 0.000 0.938 29 K HN -0.052 nan 8.250 nan 0.000 0.475 30 T N 0.000 114.551 114.554 -0.006 0.000 3.816 30 T HA 0.000 4.330 4.350 -0.033 0.000 0.228 30 T CA 0.000 62.101 62.100 0.002 0.000 1.349 30 T CB 0.000 68.878 68.868 0.016 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658