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 1ovo_1_B DATA FIRST_RESID 1 DATA SEQUENCE LAAVSVDcSE YPKPAcPKDY RPVcGSDNKT YSNKcNFcNA VVESNGTLTL DATA SEQUENCE NHFGKc 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.878 176.870 0.013 0.000 1.165 1 L CA 0.000 54.847 54.840 0.011 0.000 0.813 1 L CB 0.000 42.066 42.059 0.012 0.000 0.961 2 A N 2.052 124.881 122.820 0.014 0.000 2.287 2 A HA 0.961 5.281 4.320 0.000 0.000 0.317 2 A C -0.374 177.223 177.584 0.022 0.000 1.220 2 A CA 0.022 52.070 52.037 0.017 0.000 0.835 2 A CB 1.507 20.516 19.000 0.015 0.000 1.180 2 A HN 0.837 nan 8.150 nan 0.000 0.500 3 A N 1.803 124.640 122.820 0.028 0.000 2.430 3 A HA 0.772 5.092 4.320 0.000 0.000 0.300 3 A C -0.842 176.775 177.584 0.054 0.000 1.124 3 A CA -0.532 51.527 52.037 0.037 0.000 0.766 3 A CB 1.374 20.395 19.000 0.034 0.000 1.328 3 A HN 1.066 nan 8.150 nan 0.000 0.424 4 V N 2.144 122.102 119.914 0.072 0.000 2.370 4 V HA 0.596 4.716 4.120 0.000 0.000 0.279 4 V C 0.307 176.483 176.094 0.136 0.000 1.029 4 V CA 0.165 62.542 62.300 0.127 0.000 0.870 4 V CB 0.702 32.627 31.823 0.170 0.000 0.984 4 V HN 1.117 nan 8.190 nan 0.000 0.451 5 S N 4.307 120.109 115.700 0.171 0.000 2.667 5 S HA 0.864 5.334 4.470 0.000 0.000 0.292 5 S C -1.002 173.724 174.600 0.210 0.000 1.126 5 S CA -0.819 57.458 58.200 0.128 0.000 0.881 5 S CB 2.175 65.427 63.200 0.086 0.000 1.132 5 S HN 0.353 nan 8.310 nan 0.000 0.492 6 V N 1.582 121.574 119.914 0.131 0.000 2.495 6 V HA 0.465 4.585 4.120 0.000 0.000 0.298 6 V C -0.579 175.582 176.094 0.113 0.000 1.031 6 V CA -0.735 61.660 62.300 0.158 0.000 0.871 6 V CB 1.644 33.534 31.823 0.112 0.000 0.988 6 V HN 1.004 nan 8.190 nan 0.000 0.432 7 D N 2.811 123.278 120.400 0.111 0.000 2.339 7 D HA 0.185 4.825 4.640 0.000 0.000 0.241 7 D C 0.062 176.427 176.300 0.109 0.000 1.183 7 D CA -0.130 53.928 54.000 0.098 0.000 0.859 7 D CB 1.429 42.289 40.800 0.100 0.000 1.067 7 D HN 0.664 nan 8.370 nan 0.000 0.484 8 c N 2.648 121.291 118.600 0.073 0.000 2.778 8 c HA 0.050 4.620 4.570 0.000 0.000 0.294 8 c C 2.224 176.449 174.090 0.226 0.000 1.331 8 c CA -0.246 56.123 56.329 0.067 0.000 1.741 8 c CB -1.494 40.942 42.510 -0.123 0.000 2.106 8 c HN 0.662 nan 8.230 nan 0.000 0.603 9 S N 0.640 116.447 115.700 0.177 0.000 2.481 9 S HA -0.044 4.426 4.470 0.000 0.000 0.231 9 S C 0.924 175.581 174.600 0.094 0.000 0.996 9 S CA 0.947 59.214 58.200 0.111 0.000 0.942 9 S CB -0.353 62.886 63.200 0.066 0.000 0.768 9 S HN 0.743 nan 8.310 nan 0.000 0.520 10 E N 0.114 120.380 120.200 0.110 0.000 2.437 10 E HA 0.261 4.611 4.350 0.000 0.000 0.195 10 E C -1.097 175.324 176.600 -0.298 0.000 1.029 10 E CA -0.284 56.065 56.400 -0.085 0.000 0.948 10 E CB 0.206 29.819 29.700 -0.145 0.000 1.082 10 E HN 0.604 nan 8.360 nan 0.000 0.456 11 Y N 0.668 120.955 120.300 -0.022 0.000 2.487 11 Y HA 0.343 4.893 4.550 -0.000 0.000 0.337 11 Y C -1.887 173.991 175.900 -0.038 0.000 1.076 11 Y CA -2.742 55.338 58.100 -0.033 0.000 1.115 11 Y CB 0.786 39.215 38.460 -0.053 0.000 1.235 11 Y HN -0.007 nan 8.280 nan 0.000 0.468 12 P HA 0.305 nan 4.420 nan 0.000 0.276 12 P C -1.427 175.858 177.300 -0.026 0.000 1.252 12 P CA -0.678 62.481 63.100 0.098 0.000 0.802 12 P CB 1.072 32.804 31.700 0.053 0.000 1.035 13 K N 0.712 121.114 120.400 0.004 0.000 2.328 13 K HA 0.356 4.676 4.320 0.000 0.000 0.246 13 K C -1.692 174.909 176.600 0.002 0.000 0.955 13 K CA -1.591 54.661 56.287 -0.057 0.000 0.817 13 K CB 1.187 33.620 32.500 -0.112 0.000 1.208 13 K HN 0.188 nan 8.250 nan 0.000 0.432 14 P HA -0.111 nan 4.420 nan 0.000 0.216 14 P C -0.488 176.823 177.300 0.018 0.000 1.150 14 P CA 0.932 64.033 63.100 0.002 0.000 0.837 14 P CB 0.326 32.022 31.700 -0.007 0.000 0.786 15 A N -2.449 120.385 122.820 0.025 0.000 2.608 15 A HA 0.562 4.882 4.320 0.000 0.000 0.292 15 A C -1.319 176.300 177.584 0.059 0.000 1.066 15 A CA -0.515 51.546 52.037 0.041 0.000 0.676 15 A CB 0.670 19.689 19.000 0.031 0.000 1.277 15 A HN 0.058 nan 8.150 nan 0.000 0.413 16 c N 1.545 120.190 118.600 0.075 0.000 2.529 16 c HA 0.851 5.421 4.570 0.000 0.000 0.329 16 c C -1.943 172.193 174.090 0.078 0.000 1.194 16 c CA -0.792 55.593 56.329 0.094 0.000 1.779 16 c CB 0.954 43.535 42.510 0.119 0.000 2.322 16 c HN 0.828 nan 8.230 nan 0.000 0.500 17 P HA 0.182 nan 4.420 nan 0.000 0.270 17 P C 0.047 177.395 177.300 0.081 0.000 1.223 17 P CA -0.044 63.099 63.100 0.072 0.000 0.785 17 P CB 0.598 32.340 31.700 0.071 0.000 0.923 18 K N -0.218 120.226 120.400 0.074 0.000 2.393 18 K HA 0.021 4.341 4.320 0.000 0.000 0.193 18 K C -0.299 176.364 176.600 0.106 0.000 1.026 18 K CA -0.070 56.266 56.287 0.082 0.000 1.064 18 K CB 0.021 32.559 32.500 0.063 0.000 0.833 18 K HN 0.487 nan 8.250 nan 0.000 0.521 19 D N 0.952 121.413 120.400 0.101 0.000 2.658 19 D HA -0.201 4.439 4.640 0.000 0.000 0.230 19 D C -0.643 175.754 176.300 0.162 0.000 1.118 19 D CA 0.813 54.882 54.000 0.116 0.000 0.848 19 D CB 0.087 40.938 40.800 0.084 0.000 1.160 19 D HN 0.134 nan 8.370 nan 0.000 0.497 20 Y N 2.713 123.037 120.300 0.041 0.000 2.383 20 Y HA 0.279 4.829 4.550 0.000 0.000 0.344 20 Y C 0.508 176.435 175.900 0.044 0.000 0.986 20 Y CA -0.499 57.627 58.100 0.042 0.000 1.175 20 Y CB 0.630 39.109 38.460 0.032 0.000 1.152 20 Y HN 0.326 nan 8.280 nan 0.000 0.511 21 R N 7.322 127.595 120.500 -0.379 0.000 3.021 21 R HA 0.216 4.556 4.340 0.000 0.000 0.206 21 R C -3.098 173.042 176.300 -0.266 0.000 1.593 21 R CA -1.402 54.521 56.100 -0.296 0.000 1.243 21 R CB 0.487 30.736 30.300 -0.085 0.000 1.573 21 R HN 0.412 nan 8.270 nan 0.000 0.640 22 P HA 0.111 nan 4.420 nan 0.000 0.270 22 P C -0.685 176.547 177.300 -0.114 0.000 1.223 22 P CA -0.176 62.758 63.100 -0.277 0.000 0.785 22 P CB 1.208 32.724 31.700 -0.306 0.000 0.923 23 V N 1.389 121.232 119.914 -0.118 0.000 2.709 23 V HA 0.246 4.366 4.120 0.000 0.000 0.308 23 V C -0.180 175.757 176.094 -0.262 0.000 1.062 23 V CA -0.590 61.547 62.300 -0.272 0.000 0.901 23 V CB 2.282 33.806 31.823 -0.497 0.000 1.003 23 V HN 0.739 nan 8.190 nan 0.000 0.425 24 c N 4.485 122.828 118.600 -0.429 0.000 2.265 24 c HA 0.784 5.354 4.570 0.000 0.000 0.332 24 c C 1.082 174.960 174.090 -0.355 0.000 1.248 24 c CA -0.155 55.926 56.329 -0.413 0.000 1.727 24 c CB -0.628 41.352 42.510 -0.883 0.000 2.348 24 c HN 1.108 nan 8.230 nan 0.000 0.519 25 G N 3.659 112.460 108.800 0.001 0.000 2.572 25 G HA2 0.344 4.304 3.960 0.000 0.000 0.261 25 G HA3 0.344 4.304 3.960 0.000 0.000 0.261 25 G C 0.946 175.877 174.900 0.050 0.000 1.197 25 G CA 0.315 45.512 45.100 0.162 0.000 0.870 25 G HN 1.234 nan 8.290 nan 0.000 0.548 26 S N -0.823 114.923 115.700 0.077 0.000 2.595 26 S HA -0.113 4.357 4.470 0.000 0.000 0.235 26 S C 1.183 175.813 174.600 0.049 0.000 0.974 26 S CA 1.287 59.510 58.200 0.038 0.000 0.942 26 S CB -0.073 63.149 63.200 0.038 0.000 0.766 26 S HN 0.650 nan 8.310 nan 0.000 0.536 27 D N 0.274 120.726 120.400 0.086 0.000 2.340 27 D HA 0.089 4.729 4.640 0.000 0.000 0.217 27 D C -0.026 176.296 176.300 0.038 0.000 1.081 27 D CA -0.318 53.722 54.000 0.067 0.000 0.842 27 D CB -1.348 39.511 40.800 0.099 0.000 0.934 27 D HN 0.344 nan 8.370 nan 0.000 0.511 28 N N -0.103 118.611 118.700 0.022 0.000 2.721 28 N HA -0.236 4.504 4.740 0.000 0.000 0.249 28 N C -0.622 174.869 175.510 -0.031 0.000 1.072 28 N CA 0.989 54.033 53.050 -0.011 0.000 0.710 28 N CB -0.927 37.560 38.487 -0.000 0.000 0.993 28 N HN 0.462 nan 8.380 nan 0.000 0.547 29 K N 0.388 120.766 120.400 -0.038 0.000 2.207 29 K HA 0.466 4.786 4.320 0.000 0.000 0.255 29 K C -0.370 176.092 176.600 -0.231 0.000 0.941 29 K CA -0.585 55.605 56.287 -0.161 0.000 0.825 29 K CB 1.256 33.607 32.500 -0.248 0.000 1.119 29 K HN 0.068 nan 8.250 nan 0.000 0.430 30 T N 2.944 117.358 114.554 -0.233 0.000 2.743 30 T HA 0.284 4.634 4.350 0.000 0.000 0.293 30 T C -1.030 173.525 174.700 -0.241 0.000 0.945 30 T CA -0.307 61.697 62.100 -0.161 0.000 1.030 30 T CB -0.028 68.809 68.868 -0.053 0.000 0.912 30 T HN 0.399 nan 8.240 nan 0.000 0.483 31 Y N 3.387 123.683 120.300 -0.007 0.000 2.326 31 Y HA 0.284 4.834 4.550 0.000 0.000 0.337 31 Y C 1.959 177.865 175.900 0.010 0.000 1.023 31 Y CA -0.472 57.651 58.100 0.039 0.000 1.143 31 Y CB 1.612 40.138 38.460 0.110 0.000 1.183 31 Y HN 0.880 nan 8.280 nan 0.000 0.485 32 S N 1.438 117.237 115.700 0.166 0.000 2.440 32 S HA -0.140 4.330 4.470 0.000 0.000 0.238 32 S C 0.242 174.872 174.600 0.050 0.000 1.010 32 S CA 1.413 59.694 58.200 0.134 0.000 0.972 32 S CB -0.615 62.710 63.200 0.208 0.000 0.774 32 S HN 0.873 nan 8.310 nan 0.000 0.501 33 N N -0.728 118.031 118.700 0.097 0.000 3.179 33 N HA 0.254 4.994 4.740 0.000 0.000 0.250 33 N C -0.079 175.490 175.510 0.099 0.000 1.507 33 N CA -0.858 52.231 53.050 0.064 0.000 0.883 33 N CB 0.683 39.214 38.487 0.073 0.000 1.435 33 N HN -0.087 nan 8.380 nan 0.000 0.532 34 K N -0.563 119.886 120.400 0.081 0.000 2.057 34 K HA -0.139 4.181 4.320 0.000 0.000 0.207 34 K C 1.503 178.113 176.600 0.016 0.000 1.049 34 K CA 1.698 58.033 56.287 0.080 0.000 0.931 34 K CB -0.401 32.154 32.500 0.092 0.000 0.714 34 K HN 0.591 nan 8.250 nan 0.000 0.440 35 c N 1.273 119.914 118.600 0.069 0.000 2.432 35 c HA -0.066 4.504 4.570 0.000 0.000 0.277 35 c C 2.178 176.301 174.090 0.055 0.000 1.249 35 c CA 1.451 57.854 56.329 0.122 0.000 1.725 35 c CB -1.318 41.348 42.510 0.261 0.000 2.028 35 c HN 0.585 nan 8.230 nan 0.000 0.477 36 N N -0.678 118.083 118.700 0.102 0.000 2.166 36 N HA -0.133 4.607 4.740 0.000 0.000 0.186 36 N C 1.578 177.099 175.510 0.019 0.000 1.019 36 N CA 1.779 54.904 53.050 0.125 0.000 0.856 36 N CB -0.373 38.252 38.487 0.230 0.000 0.993 36 N HN 0.710 nan 8.380 nan 0.000 0.426 37 F N 0.796 120.608 119.950 -0.230 0.000 2.113 37 F HA -0.174 4.353 4.527 0.000 0.000 0.297 37 F C 2.048 177.524 175.800 -0.539 0.000 1.103 37 F CA 1.057 58.673 58.000 -0.640 0.000 1.248 37 F CB -0.282 38.429 39.000 -0.482 0.000 0.999 37 F HN 0.049 nan 8.300 nan 0.000 0.475 38 c N 0.743 118.958 118.600 -0.642 0.000 2.450 38 c HA -0.107 4.463 4.570 0.000 0.000 0.279 38 c C 2.463 176.243 174.090 -0.515 0.000 1.335 38 c CA 1.314 57.153 56.329 -0.816 0.000 1.749 38 c CB -1.842 39.892 42.510 -1.293 0.000 1.963 38 c HN 0.568 nan 8.230 nan 0.000 0.501 39 N N 0.926 119.456 118.700 -0.283 0.000 2.166 39 N HA -0.128 4.612 4.740 0.000 0.000 0.186 39 N C 1.812 177.233 175.510 -0.148 0.000 1.019 39 N CA 1.261 54.268 53.050 -0.071 0.000 0.856 39 N CB -0.116 38.394 38.487 0.038 0.000 0.993 39 N HN 0.545 nan 8.380 nan 0.000 0.426 40 A N 0.513 123.175 122.820 -0.263 0.000 1.929 40 A HA -0.034 4.286 4.320 0.000 0.000 0.216 40 A C 2.353 179.724 177.584 -0.354 0.000 1.176 40 A CA 0.819 52.697 52.037 -0.265 0.000 0.628 40 A CB -0.533 18.311 19.000 -0.260 0.000 0.816 40 A HN 0.079 nan 8.150 nan 0.000 0.444 41 V N 0.493 120.058 119.914 -0.581 0.000 2.343 41 V HA -0.242 3.878 4.120 0.000 0.000 0.247 41 V C 2.706 178.636 176.094 -0.273 0.000 1.051 41 V CA 2.085 64.082 62.300 -0.505 0.000 1.036 41 V CB -0.811 30.581 31.823 -0.720 0.000 0.654 41 V HN 0.616 nan 8.190 nan 0.000 0.451 42 V N -1.814 117.968 119.914 -0.221 0.000 2.970 42 V HA -0.095 4.025 4.120 0.000 0.000 0.260 42 V C 1.948 177.994 176.094 -0.080 0.000 1.100 42 V CA 2.079 64.311 62.300 -0.113 0.000 1.122 42 V CB -0.510 31.283 31.823 -0.050 0.000 0.721 42 V HN 0.649 nan 8.190 nan 0.000 0.483 43 E N 1.269 121.415 120.200 -0.089 0.000 2.400 43 E HA -0.044 4.306 4.350 0.000 0.000 0.195 43 E C 2.103 178.668 176.600 -0.058 0.000 1.012 43 E CA 0.778 57.143 56.400 -0.058 0.000 0.875 43 E CB 0.110 29.784 29.700 -0.044 0.000 0.859 43 E HN 0.856 nan 8.360 nan 0.000 0.498 44 S N 0.068 115.717 115.700 -0.085 0.000 2.561 44 S HA -0.045 4.425 4.470 0.000 0.000 0.225 44 S C 0.409 174.978 174.600 -0.053 0.000 0.977 44 S CA -0.002 58.157 58.200 -0.069 0.000 0.926 44 S CB -0.614 62.527 63.200 -0.098 0.000 0.769 44 S HN 0.274 nan 8.310 nan 0.000 0.533 45 N N 1.863 120.531 118.700 -0.054 0.000 2.777 45 N HA -0.193 4.547 4.740 0.000 0.000 0.290 45 N C 0.832 176.319 175.510 -0.039 0.000 1.040 45 N CA 0.216 53.241 53.050 -0.043 0.000 0.819 45 N CB -1.185 37.284 38.487 -0.030 0.000 0.952 45 N HN 0.824 nan 8.380 nan 0.000 0.584 46 G N -0.701 108.070 108.800 -0.048 0.000 2.254 46 G HA2 -0.364 3.596 3.960 0.000 0.000 0.225 46 G HA3 -0.364 3.596 3.960 0.000 0.000 0.225 46 G C 0.906 175.783 174.900 -0.037 0.000 1.003 46 G CA 0.801 45.878 45.100 -0.039 0.000 0.622 46 G HN 0.653 nan 8.290 nan 0.000 0.507 47 T N -1.677 112.853 114.554 -0.039 0.000 3.035 47 T HA 0.532 4.882 4.350 0.000 0.000 0.259 47 T C 0.988 175.673 174.700 -0.026 0.000 1.078 47 T CA 1.091 63.175 62.100 -0.026 0.000 1.132 47 T CB 0.411 69.269 68.868 -0.017 0.000 0.900 47 T HN 0.927 nan 8.240 nan 0.000 0.480 48 L N 1.841 123.033 121.223 -0.053 0.000 2.289 48 L HA 0.706 5.046 4.340 0.000 0.000 0.285 48 L C -0.135 176.691 176.870 -0.073 0.000 1.049 48 L CA 0.162 54.968 54.840 -0.058 0.000 0.804 48 L CB 1.645 43.633 42.059 -0.118 0.000 1.195 48 L HN 0.214 nan 8.230 nan 0.000 0.428 49 T N 3.480 118.043 114.554 0.015 0.000 2.716 49 T HA 0.467 4.817 4.350 0.000 0.000 0.286 49 T C -1.239 173.593 174.700 0.221 0.000 1.052 49 T CA -0.682 61.468 62.100 0.083 0.000 1.024 49 T CB 0.844 69.731 68.868 0.031 0.000 1.349 49 T HN 0.589 nan 8.240 nan 0.000 0.525 50 L N 2.988 124.311 121.223 0.168 0.000 2.416 50 L HA 0.425 4.765 4.340 0.000 0.000 0.272 50 L C 0.984 177.767 176.870 -0.146 0.000 1.161 50 L CA 0.667 55.431 54.840 -0.126 0.000 0.845 50 L CB 0.182 42.090 42.059 -0.251 0.000 1.119 50 L HN 0.812 nan 8.230 nan 0.000 0.464 51 N N 1.175 119.730 118.700 -0.242 0.000 2.413 51 N HA 0.117 4.857 4.740 0.000 0.000 0.193 51 N C -0.797 174.635 175.510 -0.129 0.000 1.043 51 N CA 0.452 53.402 53.050 -0.167 0.000 0.910 51 N CB 0.248 38.594 38.487 -0.234 0.000 1.111 51 N HN 0.890 nan 8.380 nan 0.000 0.452 52 H N -2.972 115.950 119.070 -0.247 0.000 2.967 52 H HA 0.302 4.858 4.556 0.000 0.000 0.318 52 H C -1.539 173.566 175.328 -0.371 0.000 1.375 52 H CA -1.015 54.878 56.048 -0.257 0.000 1.132 52 H CB 0.109 29.818 29.762 -0.088 0.000 1.848 52 H HN -0.142 nan 8.280 nan 0.000 0.524 53 F N 1.078 121.065 119.950 0.062 0.000 2.410 53 F HA 0.470 4.997 4.527 0.000 0.000 0.334 53 F C 1.638 177.498 175.800 0.101 0.000 1.134 53 F CA 1.584 59.577 58.000 -0.011 0.000 1.227 53 F CB 0.864 39.846 39.000 -0.030 0.000 1.194 53 F HN 1.148 nan 8.300 nan 0.000 0.571 54 G N 1.821 110.742 108.800 0.201 0.000 2.781 54 G HA2 -0.238 3.722 3.960 0.000 0.000 0.683 54 G HA3 -0.238 3.722 3.960 0.000 0.000 0.683 54 G C -0.672 174.276 174.900 0.080 0.000 1.390 54 G CA -0.837 44.331 45.100 0.113 0.000 0.850 54 G HN 0.831 nan 8.290 nan 0.000 0.557 55 K N -0.484 119.956 120.400 0.066 0.000 2.469 55 K HA 0.290 4.610 4.320 0.000 0.000 0.274 55 K C 1.252 177.935 176.600 0.138 0.000 0.983 55 K CA 0.041 56.369 56.287 0.069 0.000 0.974 55 K CB -0.130 32.433 32.500 0.105 0.000 0.913 55 K HN 0.673 nan 8.250 nan 0.000 0.493 56 c N 0.000 118.632 118.600 0.053 0.000 0.000 56 c HA 0.000 4.570 4.570 0.000 0.000 0.000 56 c CA 0.000 56.381 56.329 0.087 0.000 0.000 56 c CB 0.000 42.502 42.510 -0.013 0.000 0.000 56 c HN 0.000 nan 8.230 nan 0.000 0.000