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 1mvf_1_E DATA FIRST_RESID 4 DATA SEQUENCE SSVKRWGNSP AVRIPATLMQ ALNLNIDDEV KIDLVDGKLI IEPV 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 -0.000 0.000 1.055 4 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 4 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 5 S N -0.101 115.600 115.700 0.001 0.000 2.625 5 S HA 0.802 5.271 4.470 -0.001 0.000 0.271 5 S C -1.224 173.383 174.600 0.011 0.000 1.161 5 S CA -0.888 57.316 58.200 0.006 0.000 0.820 5 S CB 0.944 64.147 63.200 0.006 0.000 1.137 5 S HN 0.641 nan 8.310 nan 0.000 0.470 6 V N 1.567 121.492 119.914 0.017 0.000 2.461 6 V HA 0.747 4.866 4.120 -0.001 0.000 0.275 6 V C 0.713 176.826 176.094 0.032 0.000 1.047 6 V CA 0.188 62.504 62.300 0.027 0.000 0.955 6 V CB 0.177 32.017 31.823 0.028 0.000 0.988 6 V HN 1.248 nan 8.190 nan 0.000 0.471 7 K N 2.965 123.391 120.400 0.044 0.000 2.350 7 K HA 0.805 5.124 4.320 -0.001 0.000 0.241 7 K C -0.252 176.400 176.600 0.087 0.000 0.994 7 K CA -1.005 55.312 56.287 0.050 0.000 0.839 7 K CB 1.625 34.145 32.500 0.033 0.000 1.244 7 K HN 0.481 nan 8.250 nan 0.000 0.443 8 R N 0.980 121.535 120.500 0.091 0.000 2.202 8 R HA 0.439 4.779 4.340 -0.001 0.000 0.334 8 R C -1.519 174.904 176.300 0.206 0.000 1.036 8 R CA -0.470 55.701 56.100 0.119 0.000 0.878 8 R CB -0.346 30.000 30.300 0.077 0.000 1.067 8 R HN 0.936 nan 8.270 nan 0.000 0.457 9 W N 5.865 127.165 121.300 -0.000 0.000 2.363 9 W HA 0.572 5.232 4.660 -0.000 0.000 0.314 9 W C 0.470 176.989 176.519 -0.000 0.000 0.994 9 W CA -0.213 57.132 57.345 -0.000 0.000 1.449 9 W CB 0.403 29.863 29.460 -0.000 0.000 1.248 9 W HN 1.143 nan 8.180 nan 0.000 0.409 10 G N 2.931 111.789 108.800 0.097 0.000 2.848 10 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.246 10 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.246 10 G C 0.163 175.055 174.900 -0.013 0.000 1.374 10 G CA 0.483 45.547 45.100 -0.061 0.000 0.982 10 G HN 1.366 nan 8.290 nan 0.000 0.563 11 N N -0.365 118.306 118.700 -0.048 0.000 2.571 11 N HA 0.692 5.431 4.740 -0.001 0.000 0.298 11 N C -0.216 175.277 175.510 -0.029 0.000 1.671 11 N CA 1.440 54.477 53.050 -0.021 0.000 0.900 11 N CB 1.197 39.668 38.487 -0.027 0.000 1.365 11 N HN 1.378 nan 8.380 nan 0.000 0.493 12 S N 1.509 117.194 115.700 -0.024 0.000 2.571 12 S HA 0.658 5.128 4.470 -0.001 0.000 0.284 12 S C -3.105 171.525 174.600 0.050 0.000 1.128 12 S CA -1.320 56.868 58.200 -0.021 0.000 0.970 12 S CB 1.879 65.016 63.200 -0.105 0.000 1.039 12 S HN 0.329 nan 8.310 nan 0.000 0.485 13 P HA 0.431 nan 4.420 nan 0.000 0.268 13 P C -1.177 176.192 177.300 0.115 0.000 1.205 13 P CA -0.211 62.933 63.100 0.074 0.000 0.771 13 P CB 0.912 32.640 31.700 0.046 0.000 0.858 14 A N 2.464 125.366 122.820 0.137 0.000 2.604 14 A HA 0.578 4.898 4.320 -0.001 0.000 0.295 14 A C -1.395 176.247 177.584 0.095 0.000 1.067 14 A CA -0.561 51.577 52.037 0.169 0.000 0.683 14 A CB 1.451 20.656 19.000 0.342 0.000 1.281 14 A HN 0.270 nan 8.150 nan 0.000 0.407 15 V N 2.135 122.092 119.914 0.071 0.000 2.540 15 V HA 0.478 4.597 4.120 -0.001 0.000 0.302 15 V C 0.136 176.232 176.094 0.003 0.000 1.035 15 V CA -0.677 61.640 62.300 0.029 0.000 0.873 15 V CB 1.732 33.571 31.823 0.026 0.000 0.992 15 V HN 0.912 nan 8.190 nan 0.000 0.428 16 R N 4.162 124.646 120.500 -0.026 0.000 2.441 16 R HA 0.504 4.843 4.340 -0.001 0.000 0.284 16 R C -0.970 175.309 176.300 -0.035 0.000 1.070 16 R CA -0.581 55.486 56.100 -0.056 0.000 1.047 16 R CB 0.949 31.203 30.300 -0.076 0.000 1.016 16 R HN 0.446 nan 8.270 nan 0.000 0.477 17 I N 5.042 125.590 120.570 -0.037 0.000 2.330 17 I HA 0.250 4.419 4.170 -0.001 0.000 0.289 17 I C -1.590 174.510 176.117 -0.028 0.000 1.001 17 I CA -2.955 58.331 61.300 -0.023 0.000 1.193 17 I CB 0.899 38.891 38.000 -0.014 0.000 1.345 17 I HN 0.414 nan 8.210 nan 0.000 0.461 18 P HA 0.133 nan 4.420 nan 0.000 0.269 18 P C 0.670 177.958 177.300 -0.019 0.000 1.215 18 P CA -0.253 62.834 63.100 -0.022 0.000 0.780 18 P CB 1.189 32.879 31.700 -0.017 0.000 0.898 19 A N 2.961 125.769 122.820 -0.020 0.000 1.917 19 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 19 A C 2.103 179.680 177.584 -0.012 0.000 1.182 19 A CA 2.604 54.631 52.037 -0.017 0.000 0.633 19 A CB -1.915 17.075 19.000 -0.017 0.000 0.819 19 A HN 0.734 nan 8.150 nan 0.000 0.448 20 T N -1.909 112.639 114.554 -0.011 0.000 2.915 20 T HA -0.007 4.342 4.350 -0.001 0.000 0.269 20 T C 1.730 176.427 174.700 -0.006 0.000 1.071 20 T CA 1.342 63.437 62.100 -0.008 0.000 1.132 20 T CB -0.416 68.448 68.868 -0.007 0.000 0.878 20 T HN 0.316 nan 8.240 nan 0.000 0.479 21 L N -0.466 120.753 121.223 -0.007 0.000 2.131 21 L HA 0.079 4.418 4.340 -0.001 0.000 0.206 21 L C 2.941 179.809 176.870 -0.004 0.000 1.087 21 L CA 0.702 55.539 54.840 -0.005 0.000 0.767 21 L CB -0.449 41.607 42.059 -0.005 0.000 0.917 21 L HN 0.208 nan 8.230 nan 0.000 0.441 22 M N -0.663 118.934 119.600 -0.006 0.000 2.117 22 M HA -0.216 4.264 4.480 -0.001 0.000 0.262 22 M C 2.200 178.498 176.300 -0.003 0.000 1.065 22 M CA 1.768 57.065 55.300 -0.004 0.000 1.114 22 M CB -0.993 31.602 32.600 -0.007 0.000 1.361 22 M HN 0.332 nan 8.290 nan 0.000 0.408 23 Q N -0.226 119.571 119.800 -0.004 0.000 2.119 23 Q HA -0.035 4.304 4.340 -0.001 0.000 0.201 23 Q C 2.206 178.205 176.000 -0.002 0.000 0.972 23 Q CA 1.450 57.251 55.803 -0.003 0.000 0.847 23 Q CB -0.292 28.443 28.738 -0.004 0.000 0.903 23 Q HN 0.565 nan 8.270 nan 0.000 0.433 24 A N 0.813 123.632 122.820 -0.002 0.000 1.972 24 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 24 A C 1.785 179.370 177.584 0.000 0.000 1.169 24 A CA 1.103 53.140 52.037 -0.001 0.000 0.635 24 A CB -0.266 18.733 19.000 -0.001 0.000 0.810 24 A HN 0.302 nan 8.150 nan 0.000 0.446 25 L N -1.012 120.211 121.223 0.001 0.000 2.728 25 L HA 0.138 4.477 4.340 -0.001 0.000 0.238 25 L C -0.179 176.693 176.870 0.002 0.000 1.143 25 L CA -0.262 54.579 54.840 0.002 0.000 0.937 25 L CB -0.160 41.901 42.059 0.003 0.000 1.225 25 L HN 0.333 nan 8.230 nan 0.000 0.507 26 N N 1.201 119.902 118.700 0.001 0.000 2.727 26 N HA -0.181 4.558 4.740 -0.001 0.000 0.249 26 N C -0.432 175.080 175.510 0.003 0.000 1.048 26 N CA 0.823 53.874 53.050 0.002 0.000 0.714 26 N CB -1.327 37.162 38.487 0.002 0.000 0.959 26 N HN 0.327 nan 8.380 nan 0.000 0.544 27 L N 0.626 121.851 121.223 0.003 0.000 2.289 27 L HA 0.316 4.656 4.340 -0.001 0.000 0.285 27 L C 0.545 177.418 176.870 0.004 0.000 1.049 27 L CA -0.484 54.359 54.840 0.005 0.000 0.804 27 L CB 0.989 43.051 42.059 0.006 0.000 1.195 27 L HN 0.042 nan 8.230 nan 0.000 0.428 28 N N 2.325 121.028 118.700 0.006 0.000 2.404 28 N HA 0.469 5.209 4.740 -0.001 0.000 0.297 28 N C -0.539 174.977 175.510 0.010 0.000 1.163 28 N CA -0.775 52.279 53.050 0.006 0.000 0.864 28 N CB 1.331 39.822 38.487 0.007 0.000 1.247 28 N HN 0.275 nan 8.380 nan 0.000 0.510 29 I N 1.638 122.214 120.570 0.010 0.000 2.775 29 I HA -0.082 4.087 4.170 -0.001 0.000 0.290 29 I C 0.469 176.600 176.117 0.024 0.000 1.203 29 I CA 1.089 62.399 61.300 0.017 0.000 1.433 29 I CB -0.190 37.819 38.000 0.014 0.000 1.354 29 I HN 0.682 nan 8.210 nan 0.000 0.579 30 D N 2.249 122.670 120.400 0.035 0.000 2.876 30 D HA -0.166 4.474 4.640 -0.001 0.000 0.196 30 D C 0.056 176.373 176.300 0.029 0.000 1.014 30 D CA 0.779 54.801 54.000 0.037 0.000 1.012 30 D CB -0.886 39.933 40.800 0.033 0.000 1.080 30 D HN 0.594 nan 8.370 nan 0.000 0.438 31 D N 1.421 121.835 120.400 0.024 0.000 2.455 31 D HA 0.227 4.866 4.640 -0.001 0.000 0.241 31 D C 0.551 176.863 176.300 0.021 0.000 1.138 31 D CA 0.546 54.557 54.000 0.019 0.000 0.877 31 D CB 0.525 41.334 40.800 0.015 0.000 1.187 31 D HN 0.068 nan 8.370 nan 0.000 0.451 32 E N 0.627 120.838 120.200 0.018 0.000 2.373 32 E HA 0.369 4.718 4.350 -0.001 0.000 0.267 32 E C -0.668 175.942 176.600 0.016 0.000 1.032 32 E CA -0.449 55.961 56.400 0.017 0.000 0.889 32 E CB 0.782 30.490 29.700 0.013 0.000 0.984 32 E HN 0.250 nan 8.360 nan 0.000 0.425 33 V N -0.096 119.829 119.914 0.018 0.000 2.962 33 V HA 0.573 4.692 4.120 -0.001 0.000 0.313 33 V C -0.848 175.255 176.094 0.015 0.000 1.099 33 V CA -1.119 61.191 62.300 0.017 0.000 0.971 33 V CB 2.060 33.895 31.823 0.020 0.000 1.028 33 V HN 0.487 nan 8.190 nan 0.000 0.430 34 K N 3.708 124.115 120.400 0.012 0.000 2.234 34 K HA 0.674 4.993 4.320 -0.001 0.000 0.277 34 K C -1.030 175.576 176.600 0.011 0.000 1.038 34 K CA -0.348 55.945 56.287 0.011 0.000 0.888 34 K CB 1.713 34.218 32.500 0.008 0.000 1.091 34 K HN 0.662 nan 8.250 nan 0.000 0.467 35 I N 2.118 122.695 120.570 0.012 0.000 2.377 35 I HA 0.291 4.460 4.170 -0.001 0.000 0.293 35 I C -0.395 175.728 176.117 0.010 0.000 0.987 35 I CA -0.494 60.813 61.300 0.013 0.000 1.185 35 I CB 1.593 39.602 38.000 0.016 0.000 1.341 35 I HN 0.637 nan 8.210 nan 0.000 0.455 36 D N 4.863 125.268 120.400 0.009 0.000 2.615 36 D HA 0.430 5.069 4.640 -0.001 0.000 0.267 36 D C -1.720 174.585 176.300 0.007 0.000 1.236 36 D CA -0.522 53.482 54.000 0.007 0.000 0.839 36 D CB 2.197 43.000 40.800 0.006 0.000 1.380 36 D HN 0.390 nan 8.370 nan 0.000 0.433 37 L N 2.239 123.466 121.223 0.006 0.000 2.280 37 L HA 0.708 5.048 4.340 -0.001 0.000 0.287 37 L C -1.464 175.408 176.870 0.005 0.000 1.023 37 L CA -0.612 54.232 54.840 0.006 0.000 0.819 37 L CB 1.045 43.107 42.059 0.005 0.000 1.212 37 L HN 0.256 nan 8.230 nan 0.000 0.420 38 V N 1.829 121.746 119.914 0.005 0.000 2.623 38 V HA 0.171 4.291 4.120 -0.001 0.000 0.304 38 V C -0.177 175.920 176.094 0.004 0.000 1.054 38 V CA -0.484 61.818 62.300 0.004 0.000 0.882 38 V CB 1.743 33.569 31.823 0.004 0.000 1.002 38 V HN 0.787 nan 8.190 nan 0.000 0.424 39 D N 2.845 123.247 120.400 0.003 0.000 2.689 39 D HA -0.158 4.481 4.640 -0.001 0.000 0.237 39 D C 1.374 177.676 176.300 0.003 0.000 1.148 39 D CA 1.716 55.718 54.000 0.003 0.000 0.656 39 D CB -1.290 39.512 40.800 0.003 0.000 1.050 39 D HN 2.149 nan 8.370 nan 0.000 0.426 40 G N -0.697 108.105 108.800 0.004 0.000 2.166 40 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.260 40 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.260 40 G C 0.056 174.958 174.900 0.005 0.000 0.986 40 G CA 1.004 46.106 45.100 0.004 0.000 0.683 40 G HN 0.757 nan 8.290 nan 0.000 0.527 41 K N -0.691 119.712 120.400 0.005 0.000 2.316 41 K HA 0.645 4.965 4.320 -0.001 0.000 0.251 41 K C -0.298 176.306 176.600 0.007 0.000 0.934 41 K CA -1.032 55.259 56.287 0.006 0.000 0.802 41 K CB 2.541 35.044 32.500 0.005 0.000 1.171 41 K HN 0.112 nan 8.250 nan 0.000 0.426 42 L N 4.399 125.627 121.223 0.008 0.000 2.315 42 L HA 0.285 4.625 4.340 -0.001 0.000 0.283 42 L C -0.873 176.002 176.870 0.009 0.000 1.089 42 L CA -0.641 54.205 54.840 0.010 0.000 0.833 42 L CB 0.306 42.372 42.059 0.012 0.000 1.170 42 L HN 0.454 nan 8.230 nan 0.000 0.442 43 I N 6.792 127.367 120.570 0.009 0.000 2.359 43 I HA 0.374 4.544 4.170 -0.001 0.000 0.294 43 I C 0.033 176.156 176.117 0.010 0.000 0.987 43 I CA -0.409 60.896 61.300 0.008 0.000 1.225 43 I CB 1.432 39.436 38.000 0.007 0.000 1.366 43 I HN 0.532 nan 8.210 nan 0.000 0.466 44 I N 6.017 126.593 120.570 0.010 0.000 2.468 44 I HA 0.287 4.456 4.170 -0.001 0.000 0.285 44 I C -0.351 175.773 176.117 0.010 0.000 1.039 44 I CA -0.475 60.832 61.300 0.012 0.000 1.074 44 I CB 1.871 39.880 38.000 0.015 0.000 1.228 44 I HN 0.624 nan 8.210 nan 0.000 0.436 45 E N 6.713 126.919 120.200 0.010 0.000 2.248 45 E HA 0.608 4.957 4.350 -0.001 0.000 0.267 45 E C -2.922 173.683 176.600 0.009 0.000 0.877 45 E CA -2.365 54.040 56.400 0.008 0.000 0.759 45 E CB 2.130 31.834 29.700 0.007 0.000 1.182 45 E HN 0.134 nan 8.360 nan 0.000 0.418 46 P HA -0.046 nan 4.420 nan 0.000 0.269 46 P C -0.016 177.288 177.300 0.008 0.000 1.215 46 P CA -0.335 62.771 63.100 0.009 0.000 0.780 46 P CB 0.597 32.302 31.700 0.008 0.000 0.898 47 V N 0.000 119.919 119.914 0.009 0.000 0.000 47 V HA 0.000 4.119 4.120 -0.001 0.000 0.000 47 V CA 0.000 62.304 62.300 0.007 0.000 0.000 47 V CB 0.000 31.828 31.823 0.008 0.000 0.000 47 V HN 0.000 nan 8.190 nan 0.000 0.000