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 1jmu_1_C DATA FIRST_RESID 10 DATA SEQUENCE TINVTGDGNV FKPSAETSST AVPSLSLSPG MLN 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.704 174.700 0.006 0.000 1.109 10 T CA 0.000 62.103 62.100 0.005 0.000 1.349 10 T CB 0.000 68.871 68.868 0.004 0.000 0.612 11 I N -2.162 118.413 120.570 0.007 0.000 2.969 11 I HA 0.857 5.027 4.170 -0.000 0.000 0.307 11 I C -1.353 174.769 176.117 0.008 0.000 1.149 11 I CA -1.324 59.981 61.300 0.009 0.000 1.008 11 I CB 2.277 40.284 38.000 0.011 0.000 1.232 11 I HN 0.033 nan 8.210 nan 0.000 0.435 12 N N 3.132 121.837 118.700 0.008 0.000 2.518 12 N HA 0.345 5.085 4.740 -0.000 0.000 0.254 12 N C 0.407 175.922 175.510 0.007 0.000 0.979 12 N CA -0.594 52.460 53.050 0.006 0.000 0.930 12 N CB 1.825 40.315 38.487 0.005 0.000 1.152 12 N HN 0.601 nan 8.380 nan 0.000 0.505 13 V N 2.332 122.250 119.914 0.006 0.000 2.546 13 V HA -0.184 3.936 4.120 -0.000 0.000 0.254 13 V C 1.496 177.590 176.094 0.000 0.000 1.076 13 V CA 1.990 64.294 62.300 0.006 0.000 1.087 13 V CB -0.580 31.245 31.823 0.003 0.000 0.674 13 V HN 0.684 nan 8.190 nan 0.000 0.470 14 T N -0.576 113.977 114.554 -0.002 0.000 3.086 14 T HA 0.266 4.616 4.350 -0.000 0.000 0.250 14 T C 0.983 175.682 174.700 -0.002 0.000 1.074 14 T CA 0.618 62.715 62.100 -0.005 0.000 0.988 14 T CB 0.187 69.052 68.868 -0.006 0.000 0.988 14 T HN 0.585 nan 8.240 nan 0.000 0.530 15 G N 0.967 109.769 108.800 0.002 0.000 2.588 15 G HA2 0.397 4.357 3.960 -0.000 0.000 0.281 15 G HA3 0.397 4.357 3.960 -0.000 0.000 0.281 15 G C -0.456 174.448 174.900 0.007 0.000 1.236 15 G CA -0.563 44.539 45.100 0.004 0.000 0.969 15 G HN 0.123 nan 8.290 nan 0.000 0.504 16 D N -1.276 119.128 120.400 0.007 0.000 2.478 16 D HA 0.399 5.039 4.640 -0.000 0.000 0.274 16 D C 1.533 177.841 176.300 0.014 0.000 1.234 16 D CA 0.610 54.616 54.000 0.010 0.000 1.069 16 D CB 0.158 40.963 40.800 0.008 0.000 1.113 16 D HN 0.823 nan 8.370 nan 0.000 0.571 17 G N -0.380 108.430 108.800 0.016 0.000 2.205 17 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.269 17 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.269 17 G C 0.436 175.351 174.900 0.024 0.000 0.977 17 G CA 0.332 45.443 45.100 0.018 0.000 0.652 17 G HN 0.415 nan 8.290 nan 0.000 0.539 18 N N -0.428 118.290 118.700 0.030 0.000 2.467 18 N HA 0.516 5.256 4.740 -0.000 0.000 0.262 18 N C -0.027 175.518 175.510 0.060 0.000 1.234 18 N CA 0.097 53.172 53.050 0.042 0.000 0.952 18 N CB 1.645 40.158 38.487 0.044 0.000 1.158 18 N HN 0.135 nan 8.380 nan 0.000 0.463 19 V N 1.793 121.751 119.914 0.074 0.000 2.531 19 V HA 0.372 4.492 4.120 -0.000 0.000 0.301 19 V C -0.979 175.201 176.094 0.143 0.000 1.034 19 V CA -0.721 61.630 62.300 0.085 0.000 0.865 19 V CB 1.376 33.222 31.823 0.038 0.000 0.995 19 V HN 0.524 nan 8.190 nan 0.000 0.424 20 F N 4.933 124.883 119.950 -0.000 0.000 2.564 20 F HA 0.528 5.055 4.527 -0.000 0.000 0.361 20 F C 0.243 176.043 175.800 -0.000 0.000 1.161 20 F CA -0.469 57.531 58.000 -0.000 0.000 1.198 20 F CB 0.655 39.655 39.000 -0.000 0.000 1.424 20 F HN 0.353 nan 8.300 nan 0.000 0.517 21 K N 5.078 125.314 120.400 -0.274 0.000 2.624 21 K HA 0.351 4.671 4.320 -0.000 0.000 0.200 21 K C -2.524 173.903 176.600 -0.288 0.000 1.036 21 K CA -1.608 54.549 56.287 -0.217 0.000 1.029 21 K CB 0.973 33.420 32.500 -0.088 0.000 1.317 21 K HN 0.288 nan 8.250 nan 0.000 0.555 22 P HA 0.028 nan 4.420 nan 0.000 0.268 22 P C -0.662 176.543 177.300 -0.158 0.000 1.204 22 P CA -0.061 62.856 63.100 -0.305 0.000 0.768 22 P CB 0.920 32.425 31.700 -0.325 0.000 0.842 23 S N 0.486 116.117 115.700 -0.115 0.000 2.579 23 S HA 0.661 5.131 4.470 -0.000 0.000 0.272 23 S C 0.795 175.362 174.600 -0.055 0.000 1.141 23 S CA -0.248 57.908 58.200 -0.072 0.000 0.843 23 S CB 1.639 64.802 63.200 -0.062 0.000 1.122 23 S HN 0.307 nan 8.310 nan 0.000 0.468 24 A N 1.096 123.892 122.820 -0.039 0.000 1.908 24 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 24 A C 1.743 179.310 177.584 -0.029 0.000 1.181 24 A CA 1.990 54.009 52.037 -0.030 0.000 0.627 24 A CB -1.202 17.785 19.000 -0.022 0.000 0.818 24 A HN 0.865 nan 8.150 nan 0.000 0.445 25 E N -0.283 119.899 120.200 -0.029 0.000 2.265 25 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 25 E C 1.531 178.113 176.600 -0.029 0.000 0.996 25 E CA 1.488 57.872 56.400 -0.026 0.000 0.832 25 E CB -0.372 29.313 29.700 -0.024 0.000 0.756 25 E HN 0.777 nan 8.360 nan 0.000 0.491 26 T N -2.722 111.808 114.554 -0.039 0.000 3.248 26 T HA 0.263 4.613 4.350 -0.000 0.000 0.271 26 T C 0.249 174.923 174.700 -0.043 0.000 1.005 26 T CA -0.526 61.548 62.100 -0.043 0.000 0.902 26 T CB 0.015 68.849 68.868 -0.057 0.000 1.102 26 T HN -0.229 nan 8.240 nan 0.000 0.548 27 S N 3.821 119.500 115.700 -0.035 0.000 2.885 27 S HA 0.156 4.626 4.470 -0.000 0.000 0.334 27 S C 0.906 175.491 174.600 -0.025 0.000 1.224 27 S CA -0.214 57.968 58.200 -0.030 0.000 1.080 27 S CB -0.188 62.999 63.200 -0.021 0.000 0.801 27 S HN 0.865 nan 8.310 nan 0.000 0.510 28 S N 3.525 119.209 115.700 -0.026 0.000 2.560 28 S HA 0.497 4.967 4.470 -0.000 0.000 0.284 28 S C 0.218 174.812 174.600 -0.010 0.000 1.327 28 S CA -0.498 57.691 58.200 -0.018 0.000 1.055 28 S CB 0.518 63.710 63.200 -0.014 0.000 0.868 28 S HN 0.860 nan 8.310 nan 0.000 0.506 29 T N -1.821 112.729 114.554 -0.007 0.000 2.886 29 T HA 0.758 5.108 4.350 -0.000 0.000 0.330 29 T C -0.114 174.584 174.700 -0.003 0.000 1.488 29 T CA -0.413 61.684 62.100 -0.004 0.000 1.054 29 T CB 1.090 69.954 68.868 -0.006 0.000 1.348 29 T HN 1.059 nan 8.240 nan 0.000 0.489 30 A N 1.012 123.831 122.820 -0.001 0.000 2.385 30 A HA 0.870 5.190 4.320 -0.000 0.000 0.209 30 A C -0.326 177.258 177.584 -0.000 0.000 2.123 30 A CA -0.018 52.019 52.037 0.000 0.000 1.674 30 A CB 0.168 19.169 19.000 0.002 0.000 1.212 30 A HN 1.359 nan 8.150 nan 0.000 0.422 31 V N 1.749 121.663 119.914 0.000 0.000 2.666 31 V HA 0.234 4.354 4.120 -0.000 0.000 0.261 31 V C -2.025 174.069 176.094 0.001 0.000 0.892 31 V CA -0.566 61.734 62.300 0.000 0.000 0.937 31 V CB 0.139 31.962 31.823 0.000 0.000 1.063 31 V HN 0.599 nan 8.190 nan 0.000 0.494 32 P HA -0.034 nan 4.420 nan 0.000 0.213 32 P C 0.534 177.835 177.300 0.001 0.000 1.170 32 P CA 1.291 64.392 63.100 0.001 0.000 0.898 32 P CB 0.213 31.913 31.700 0.000 0.000 0.787 33 S N -2.348 113.353 115.700 0.000 0.000 2.570 33 S HA 0.684 5.154 4.470 -0.000 0.000 0.270 33 S C -0.929 173.671 174.600 -0.000 0.000 1.149 33 S CA -0.970 57.230 58.200 0.000 0.000 0.837 33 S CB 1.299 64.499 63.200 0.000 0.000 1.124 33 S HN -0.085 nan 8.310 nan 0.000 0.465 34 L N 0.466 121.689 121.223 -0.000 0.000 2.183 34 L HA 0.710 5.050 4.340 -0.000 0.000 0.253 34 L C -0.015 176.855 176.870 -0.000 0.000 1.048 34 L CA -1.111 53.728 54.840 -0.000 0.000 0.890 34 L CB 1.830 43.889 42.059 -0.000 0.000 1.476 34 L HN 0.748 nan 8.230 nan 0.000 0.455 35 S N 0.576 116.276 115.700 -0.000 0.000 2.464 35 S HA 0.495 4.965 4.470 -0.000 0.000 0.313 35 S C 0.005 174.605 174.600 -0.000 0.000 1.078 35 S CA -0.465 57.735 58.200 -0.000 0.000 1.096 35 S CB -0.342 62.857 63.200 -0.000 0.000 1.032 35 S HN 0.468 nan 8.310 nan 0.000 0.498 36 L N 3.914 125.137 121.223 -0.000 0.000 3.066 36 L HA 0.263 4.603 4.340 -0.000 0.000 0.265 36 L C 0.827 177.697 176.870 0.000 0.000 1.232 36 L CA -0.385 54.455 54.840 0.000 0.000 1.031 36 L CB 0.217 42.276 42.059 0.000 0.000 1.379 36 L HN 0.618 nan 8.230 nan 0.000 0.563 37 S N -0.945 114.755 115.700 -0.000 0.000 2.568 37 S HA 0.169 4.638 4.470 -0.000 0.000 0.282 37 S C -1.698 172.902 174.600 -0.000 0.000 1.338 37 S CA -0.902 57.298 58.200 -0.000 0.000 1.045 37 S CB 0.778 63.978 63.200 -0.000 0.000 0.873 37 S HN -0.053 nan 8.310 nan 0.000 0.516 38 P HA -0.010 nan 4.420 nan 0.000 0.214 38 P C 1.823 179.123 177.300 -0.000 0.000 1.163 38 P CA 1.600 64.700 63.100 0.000 0.000 0.883 38 P CB -0.486 31.214 31.700 0.000 0.000 0.788 39 G N -1.004 107.796 108.800 -0.000 0.000 2.462 39 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 39 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 39 G C 1.378 176.278 174.900 -0.000 0.000 1.121 39 G CA 0.886 45.986 45.100 -0.000 0.000 0.758 39 G HN 0.127 nan 8.290 nan 0.000 0.559 40 M N -0.145 119.455 119.600 -0.000 0.000 2.287 40 M HA 0.263 4.743 4.480 -0.000 0.000 0.266 40 M C 2.523 178.823 176.300 -0.000 0.000 1.079 40 M CA 0.646 55.946 55.300 -0.000 0.000 1.146 40 M CB -0.886 31.713 32.600 -0.000 0.000 1.374 40 M HN 0.177 nan 8.290 nan 0.000 0.435 41 L N -0.222 121.000 121.223 -0.000 0.000 2.217 41 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 41 L C 1.145 178.015 176.870 -0.000 0.000 1.107 41 L CA 0.132 54.972 54.840 -0.000 0.000 0.783 41 L CB -0.497 41.562 42.059 -0.000 0.000 0.919 41 L HN 0.512 nan 8.230 nan 0.000 0.442 42 N N 0.000 118.700 118.700 -0.000 0.000 1.763 42 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 42 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 42 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 42 N HN 0.000 nan 8.380 nan 0.000 0.667