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_A 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 -2.195 118.380 120.570 0.007 0.000 2.969 11 I HA 0.858 5.028 4.170 0.000 0.000 0.307 11 I C -1.369 174.752 176.117 0.008 0.000 1.149 11 I CA -1.325 59.980 61.300 0.008 0.000 1.008 11 I CB 2.293 40.300 38.000 0.011 0.000 1.232 11 I HN 0.038 nan 8.210 nan 0.000 0.435 12 N N 3.086 121.791 118.700 0.008 0.000 2.564 12 N HA 0.343 5.083 4.740 0.000 0.000 0.248 12 N C 0.410 175.924 175.510 0.007 0.000 0.986 12 N CA -0.591 52.462 53.050 0.006 0.000 0.921 12 N CB 1.787 40.277 38.487 0.005 0.000 1.136 12 N HN 0.603 nan 8.380 nan 0.000 0.509 13 V N 2.296 122.213 119.914 0.006 0.000 2.546 13 V HA -0.189 3.931 4.120 0.000 0.000 0.254 13 V C 1.498 177.591 176.094 -0.001 0.000 1.076 13 V CA 2.015 64.318 62.300 0.005 0.000 1.087 13 V CB -0.593 31.231 31.823 0.002 0.000 0.674 13 V HN 0.680 nan 8.190 nan 0.000 0.470 14 T N -0.601 113.951 114.554 -0.002 0.000 3.086 14 T HA 0.266 4.616 4.350 0.000 0.000 0.250 14 T C 0.992 175.691 174.700 -0.003 0.000 1.074 14 T CA 0.616 62.712 62.100 -0.006 0.000 0.988 14 T CB 0.193 69.057 68.868 -0.007 0.000 0.988 14 T HN 0.587 nan 8.240 nan 0.000 0.530 15 G N 0.986 109.787 108.800 0.002 0.000 2.621 15 G HA2 0.392 4.352 3.960 0.000 0.000 0.271 15 G HA3 0.392 4.352 3.960 0.000 0.000 0.271 15 G C -0.460 174.444 174.900 0.006 0.000 1.236 15 G CA -0.553 44.549 45.100 0.004 0.000 0.958 15 G HN 0.125 nan 8.290 nan 0.000 0.512 16 D N -1.317 119.088 120.400 0.007 0.000 2.511 16 D HA 0.408 5.048 4.640 0.000 0.000 0.276 16 D C 1.512 177.820 176.300 0.014 0.000 1.220 16 D CA 0.600 54.606 54.000 0.010 0.000 1.077 16 D CB 0.227 41.032 40.800 0.008 0.000 1.126 16 D HN 0.825 nan 8.370 nan 0.000 0.583 17 G N -0.365 108.445 108.800 0.016 0.000 2.196 17 G HA2 -0.273 3.687 3.960 0.000 0.000 0.268 17 G HA3 -0.273 3.687 3.960 0.000 0.000 0.268 17 G C 0.427 175.342 174.900 0.024 0.000 0.975 17 G CA 0.301 45.411 45.100 0.018 0.000 0.648 17 G HN 0.415 nan 8.290 nan 0.000 0.538 18 N N -0.381 118.337 118.700 0.030 0.000 2.467 18 N HA 0.511 5.251 4.740 0.000 0.000 0.262 18 N C -0.012 175.534 175.510 0.060 0.000 1.234 18 N CA 0.098 53.173 53.050 0.042 0.000 0.952 18 N CB 1.656 40.169 38.487 0.043 0.000 1.158 18 N HN 0.137 nan 8.380 nan 0.000 0.463 19 V N 1.851 121.809 119.914 0.074 0.000 2.588 19 V HA 0.378 4.498 4.120 0.000 0.000 0.304 19 V C -0.940 175.241 176.094 0.146 0.000 1.042 19 V CA -0.724 61.627 62.300 0.086 0.000 0.877 19 V CB 1.351 33.197 31.823 0.039 0.000 0.996 19 V HN 0.523 nan 8.190 nan 0.000 0.425 20 F N 4.902 124.852 119.950 -0.000 0.000 2.564 20 F HA 0.528 5.055 4.527 -0.000 0.000 0.361 20 F C 0.231 176.031 175.800 -0.000 0.000 1.161 20 F CA -0.483 57.517 58.000 -0.000 0.000 1.198 20 F CB 0.671 39.671 39.000 -0.000 0.000 1.424 20 F HN 0.355 nan 8.300 nan 0.000 0.517 21 K N 5.130 125.365 120.400 -0.274 0.000 2.624 21 K HA 0.351 4.671 4.320 0.000 0.000 0.200 21 K C -2.516 173.909 176.600 -0.291 0.000 1.036 21 K CA -1.608 54.545 56.287 -0.222 0.000 1.029 21 K CB 0.958 33.404 32.500 -0.090 0.000 1.317 21 K HN 0.291 nan 8.250 nan 0.000 0.555 22 P HA 0.022 nan 4.420 nan 0.000 0.268 22 P C -0.655 176.548 177.300 -0.161 0.000 1.204 22 P CA -0.057 62.858 63.100 -0.309 0.000 0.768 22 P CB 0.912 32.415 31.700 -0.329 0.000 0.842 23 S N 0.466 116.096 115.700 -0.117 0.000 2.579 23 S HA 0.660 5.130 4.470 0.000 0.000 0.272 23 S C 0.787 175.354 174.600 -0.056 0.000 1.141 23 S CA -0.245 57.911 58.200 -0.073 0.000 0.843 23 S CB 1.634 64.796 63.200 -0.063 0.000 1.122 23 S HN 0.308 nan 8.310 nan 0.000 0.468 24 A N 1.084 123.881 122.820 -0.040 0.000 1.908 24 A HA -0.038 4.282 4.320 0.000 0.000 0.218 24 A C 1.736 179.303 177.584 -0.029 0.000 1.181 24 A CA 1.969 53.988 52.037 -0.030 0.000 0.627 24 A CB -1.182 17.805 19.000 -0.022 0.000 0.818 24 A HN 0.862 nan 8.150 nan 0.000 0.445 25 E N -0.279 119.903 120.200 -0.029 0.000 2.265 25 E HA -0.078 4.272 4.350 0.000 0.000 0.196 25 E C 1.528 178.110 176.600 -0.029 0.000 0.996 25 E CA 1.476 57.861 56.400 -0.026 0.000 0.832 25 E CB -0.367 29.318 29.700 -0.024 0.000 0.756 25 E HN 0.774 nan 8.360 nan 0.000 0.491 26 T N -2.699 111.832 114.554 -0.039 0.000 3.248 26 T HA 0.262 4.612 4.350 0.000 0.000 0.271 26 T C 0.266 174.940 174.700 -0.043 0.000 1.005 26 T CA -0.524 61.551 62.100 -0.042 0.000 0.902 26 T CB 0.012 68.847 68.868 -0.056 0.000 1.102 26 T HN -0.230 nan 8.240 nan 0.000 0.548 27 S N 3.822 119.501 115.700 -0.035 0.000 2.885 27 S HA 0.151 4.621 4.470 0.000 0.000 0.334 27 S C 0.905 175.491 174.600 -0.025 0.000 1.224 27 S CA -0.209 57.973 58.200 -0.030 0.000 1.080 27 S CB -0.184 63.003 63.200 -0.021 0.000 0.801 27 S HN 0.864 nan 8.310 nan 0.000 0.510 28 S N 3.519 119.204 115.700 -0.025 0.000 2.560 28 S HA 0.507 4.977 4.470 0.000 0.000 0.284 28 S C 0.215 174.810 174.600 -0.010 0.000 1.327 28 S CA -0.506 57.684 58.200 -0.017 0.000 1.055 28 S CB 0.541 63.733 63.200 -0.013 0.000 0.868 28 S HN 0.863 nan 8.310 nan 0.000 0.506 29 T N -1.861 112.689 114.554 -0.007 0.000 2.886 29 T HA 0.755 5.105 4.350 0.000 0.000 0.330 29 T C -0.125 174.574 174.700 -0.002 0.000 1.488 29 T CA -0.416 61.681 62.100 -0.004 0.000 1.054 29 T CB 1.072 69.937 68.868 -0.005 0.000 1.348 29 T HN 1.059 nan 8.240 nan 0.000 0.489 30 A N 0.986 123.806 122.820 -0.001 0.000 2.385 30 A HA 0.870 5.190 4.320 0.000 0.000 0.209 30 A C -0.323 177.261 177.584 -0.000 0.000 2.123 30 A CA -0.018 52.019 52.037 0.000 0.000 1.674 30 A CB 0.162 19.164 19.000 0.002 0.000 1.212 30 A HN 1.358 nan 8.150 nan 0.000 0.422 31 V N 1.745 121.659 119.914 0.001 0.000 2.666 31 V HA 0.234 4.354 4.120 0.000 0.000 0.269 31 V C -2.012 174.082 176.094 0.001 0.000 0.926 31 V CA -0.564 61.737 62.300 0.000 0.000 1.035 31 V CB 0.094 31.918 31.823 0.001 0.000 1.099 31 V HN 0.598 nan 8.190 nan 0.000 0.519 32 P HA -0.040 nan 4.420 nan 0.000 0.213 32 P C 0.539 177.839 177.300 0.001 0.000 1.170 32 P CA 1.302 64.403 63.100 0.001 0.000 0.898 32 P CB 0.208 31.909 31.700 0.001 0.000 0.787 33 S N -2.291 113.409 115.700 0.000 0.000 2.579 33 S HA 0.689 5.159 4.470 0.000 0.000 0.272 33 S C -0.924 173.676 174.600 -0.000 0.000 1.141 33 S CA -0.970 57.230 58.200 0.000 0.000 0.843 33 S CB 1.342 64.542 63.200 0.000 0.000 1.122 33 S HN -0.083 nan 8.310 nan 0.000 0.468 34 L N 0.509 121.732 121.223 -0.000 0.000 2.183 34 L HA 0.707 5.047 4.340 0.000 0.000 0.253 34 L C -0.009 176.861 176.870 -0.000 0.000 1.048 34 L CA -1.102 53.738 54.840 -0.000 0.000 0.890 34 L CB 1.877 43.936 42.059 -0.000 0.000 1.476 34 L HN 0.754 nan 8.230 nan 0.000 0.455 35 S N 0.620 116.319 115.700 -0.000 0.000 2.464 35 S HA 0.484 4.954 4.470 0.000 0.000 0.313 35 S C 0.032 174.631 174.600 -0.000 0.000 1.078 35 S CA -0.474 57.726 58.200 -0.000 0.000 1.096 35 S CB -0.379 62.821 63.200 -0.000 0.000 1.032 35 S HN 0.474 nan 8.310 nan 0.000 0.498 36 L N 3.888 125.111 121.223 -0.000 0.000 3.014 36 L HA 0.263 4.603 4.340 0.000 0.000 0.263 36 L C 0.845 177.715 176.870 0.000 0.000 1.207 36 L CA -0.396 54.444 54.840 0.000 0.000 1.017 36 L CB 0.172 42.231 42.059 0.000 0.000 1.360 36 L HN 0.617 nan 8.230 nan 0.000 0.560 37 S N -0.929 114.771 115.700 -0.000 0.000 2.568 37 S HA 0.163 4.633 4.470 0.000 0.000 0.282 37 S C -1.692 172.908 174.600 0.000 0.000 1.338 37 S CA -0.910 57.290 58.200 0.000 0.000 1.045 37 S CB 0.769 63.969 63.200 -0.000 0.000 0.873 37 S HN -0.053 nan 8.310 nan 0.000 0.516 38 P HA -0.019 nan 4.420 nan 0.000 0.214 38 P C 1.821 179.121 177.300 -0.000 0.000 1.163 38 P CA 1.623 64.722 63.100 0.000 0.000 0.883 38 P CB -0.484 31.216 31.700 0.000 0.000 0.788 39 G N -1.033 107.767 108.800 -0.000 0.000 2.462 39 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 39 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 39 G C 1.372 176.272 174.900 -0.000 0.000 1.121 39 G CA 0.874 45.974 45.100 -0.000 0.000 0.758 39 G HN 0.128 nan 8.290 nan 0.000 0.559 40 M N -0.139 119.461 119.600 -0.000 0.000 2.287 40 M HA 0.266 4.746 4.480 0.000 0.000 0.266 40 M C 2.504 178.804 176.300 -0.000 0.000 1.079 40 M CA 0.643 55.943 55.300 -0.000 0.000 1.146 40 M CB -0.865 31.735 32.600 -0.000 0.000 1.374 40 M HN 0.178 nan 8.290 nan 0.000 0.435 41 L N -0.261 120.962 121.223 -0.000 0.000 2.313 41 L HA -0.063 4.277 4.340 0.000 0.000 0.214 41 L C 1.134 178.004 176.870 -0.000 0.000 1.119 41 L CA 0.101 54.941 54.840 -0.000 0.000 0.809 41 L CB -0.478 41.581 42.059 -0.000 0.000 0.933 41 L HN 0.507 nan 8.230 nan 0.000 0.449 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