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 2nu4_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTKEYRPLcG SDNKTYGNKc NFcNAVVESN GTLTLSHFGK DATA SEQUENCE c 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.149 176.094 0.092 0.000 1.182 6 V CA 0.000 62.370 62.300 0.117 0.000 1.235 6 V CB 0.000 31.851 31.823 0.046 0.000 1.184 7 D N 3.113 123.571 120.400 0.096 0.000 2.425 7 D HA 0.480 5.120 4.640 -0.000 0.000 0.240 7 D C 0.359 176.722 176.300 0.106 0.000 1.080 7 D CA -0.186 53.867 54.000 0.088 0.000 0.836 7 D CB 1.767 42.617 40.800 0.084 0.000 1.125 7 D HN 0.527 nan 8.370 nan 0.000 0.525 8 c N 2.574 121.209 118.600 0.059 0.000 2.693 8 c HA 0.093 4.663 4.570 -0.000 0.000 0.286 8 c C 2.366 176.559 174.090 0.173 0.000 1.277 8 c CA 0.296 56.645 56.329 0.034 0.000 1.705 8 c CB -1.719 40.684 42.510 -0.178 0.000 1.879 8 c HN 0.768 nan 8.230 nan 0.000 0.607 9 S N 1.618 117.398 115.700 0.133 0.000 2.419 9 S HA -0.195 4.275 4.470 -0.000 0.000 0.235 9 S C 1.302 175.972 174.600 0.118 0.000 1.019 9 S CA 1.510 59.771 58.200 0.102 0.000 0.982 9 S CB -0.412 62.825 63.200 0.063 0.000 0.789 9 S HN 0.757 nan 8.310 nan 0.000 0.490 10 E N -0.366 119.933 120.200 0.165 0.000 2.502 10 E HA 0.143 4.493 4.350 -0.000 0.000 0.194 10 E C -0.577 175.973 176.600 -0.083 0.000 1.062 10 E CA -0.069 56.345 56.400 0.023 0.000 0.867 10 E CB 0.117 29.783 29.700 -0.057 0.000 0.888 10 E HN 0.638 nan 8.360 nan 0.000 0.510 11 Y N 0.797 121.088 120.300 -0.014 0.000 2.458 11 Y HA 0.267 4.817 4.550 -0.000 0.000 0.322 11 Y C -1.645 174.238 175.900 -0.028 0.000 1.259 11 Y CA -2.753 55.333 58.100 -0.023 0.000 1.302 11 Y CB 0.043 38.480 38.460 -0.038 0.000 1.314 11 Y HN -0.059 nan 8.280 nan 0.000 0.509 12 P HA 0.320 nan 4.420 nan 0.000 0.278 12 P C -1.587 175.711 177.300 -0.003 0.000 1.266 12 P CA -0.703 62.492 63.100 0.157 0.000 0.807 12 P CB 1.229 32.982 31.700 0.089 0.000 1.094 13 K N 0.581 120.990 120.400 0.014 0.000 2.316 13 K HA 0.335 4.655 4.320 -0.000 0.000 0.251 13 K C -1.611 174.992 176.600 0.004 0.000 0.934 13 K CA -1.650 54.592 56.287 -0.076 0.000 0.802 13 K CB 1.908 34.297 32.500 -0.184 0.000 1.171 13 K HN 0.275 nan 8.250 nan 0.000 0.426 14 P HA -0.073 nan 4.420 nan 0.000 0.223 14 P C -0.488 176.823 177.300 0.019 0.000 1.151 14 P CA 0.721 63.825 63.100 0.006 0.000 0.787 14 P CB 0.439 32.136 31.700 -0.005 0.000 0.788 15 A N -1.477 121.354 122.820 0.020 0.000 2.594 15 A HA 0.594 4.913 4.320 -0.000 0.000 0.295 15 A C -1.256 176.357 177.584 0.048 0.000 1.071 15 A CA -0.468 51.589 52.037 0.033 0.000 0.685 15 A CB 0.969 19.983 19.000 0.022 0.000 1.285 15 A HN 0.099 nan 8.150 nan 0.000 0.405 16 c N 0.903 119.542 118.600 0.065 0.000 2.634 16 c HA 0.851 5.421 4.570 -0.000 0.000 0.313 16 c C 0.917 175.049 174.090 0.069 0.000 1.198 16 c CA -0.086 56.293 56.329 0.084 0.000 1.605 16 c CB 1.650 44.228 42.510 0.113 0.000 2.196 16 c HN 1.056 nan 8.230 nan 0.000 0.486 17 T N 0.156 114.751 114.554 0.069 0.000 2.828 17 T HA 0.312 4.662 4.350 -0.000 0.000 0.290 17 T C 0.061 174.805 174.700 0.075 0.000 1.019 17 T CA -0.304 61.832 62.100 0.061 0.000 1.031 17 T CB 0.512 69.412 68.868 0.055 0.000 1.001 17 T HN 0.613 nan 8.240 nan 0.000 0.531 18 K N 1.565 122.007 120.400 0.071 0.000 3.010 18 K HA 0.138 4.457 4.320 -0.000 0.000 0.211 18 K C 0.571 177.231 176.600 0.099 0.000 1.146 18 K CA -0.333 56.005 56.287 0.085 0.000 1.070 18 K CB 0.287 32.830 32.500 0.071 0.000 0.908 18 K HN 0.812 nan 8.250 nan 0.000 0.463 19 E N 0.259 120.518 120.200 0.099 0.000 2.349 19 E HA 0.015 4.365 4.350 -0.000 0.000 0.262 19 E C -0.932 175.768 176.600 0.166 0.000 1.088 19 E CA -0.516 55.952 56.400 0.113 0.000 0.899 19 E CB 0.795 30.544 29.700 0.081 0.000 1.044 19 E HN 0.074 nan 8.360 nan 0.000 0.420 20 Y N 1.647 121.969 120.300 0.037 0.000 2.369 20 Y HA 0.374 4.924 4.550 -0.001 0.000 0.337 20 Y C -0.538 175.386 175.900 0.040 0.000 0.961 20 Y CA -0.679 57.444 58.100 0.038 0.000 1.186 20 Y CB 0.785 39.262 38.460 0.029 0.000 1.139 20 Y HN 0.470 nan 8.280 nan 0.000 0.494 21 R N 7.452 127.746 120.500 -0.343 0.000 2.855 21 R HA 0.226 4.565 4.340 -0.000 0.000 0.261 21 R C -2.978 173.117 176.300 -0.341 0.000 1.826 21 R CA -1.743 54.190 56.100 -0.279 0.000 1.435 21 R CB 1.034 31.281 30.300 -0.089 0.000 1.383 21 R HN 0.467 nan 8.270 nan 0.000 0.583 22 P HA 0.095 nan 4.420 nan 0.000 0.269 22 P C -0.498 176.699 177.300 -0.171 0.000 1.209 22 P CA 0.114 62.983 63.100 -0.385 0.000 0.776 22 P CB 1.183 32.628 31.700 -0.426 0.000 0.876 23 L N 1.590 122.722 121.223 -0.151 0.000 2.388 23 L HA 0.470 4.810 4.340 -0.000 0.000 0.264 23 L C -0.089 176.639 176.870 -0.235 0.000 0.998 23 L CA -0.983 53.698 54.840 -0.265 0.000 0.817 23 L CB 2.433 44.216 42.059 -0.460 0.000 1.338 23 L HN 0.422 nan 8.230 nan 0.000 0.414 24 c N 1.987 120.333 118.600 -0.423 0.000 2.281 24 c HA 0.775 5.345 4.570 -0.000 0.000 0.325 24 c C 0.820 174.751 174.090 -0.266 0.000 1.282 24 c CA -0.401 55.702 56.329 -0.377 0.000 1.640 24 c CB -0.145 41.863 42.510 -0.837 0.000 2.288 24 c HN 0.896 nan 8.230 nan 0.000 0.507 25 G N 3.516 112.360 108.800 0.073 0.000 2.504 25 G HA2 0.381 4.340 3.960 -0.000 0.000 0.288 25 G HA3 0.381 4.340 3.960 -0.000 0.000 0.288 25 G C 0.903 175.864 174.900 0.102 0.000 1.182 25 G CA 0.290 45.518 45.100 0.212 0.000 0.894 25 G HN 1.207 nan 8.290 nan 0.000 0.521 26 S N -0.760 115.000 115.700 0.099 0.000 2.547 26 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 26 S C 1.181 175.820 174.600 0.064 0.000 0.980 26 S CA 1.312 59.546 58.200 0.057 0.000 0.941 26 S CB -0.063 63.161 63.200 0.040 0.000 0.763 26 S HN 0.637 nan 8.310 nan 0.000 0.532 27 D N 0.758 121.218 120.400 0.100 0.000 2.328 27 D HA 0.099 4.739 4.640 -0.000 0.000 0.221 27 D C 0.254 176.592 176.300 0.064 0.000 1.072 27 D CA -0.235 53.815 54.000 0.083 0.000 0.850 27 D CB -0.854 40.012 40.800 0.110 0.000 0.922 27 D HN 0.253 nan 8.370 nan 0.000 0.516 28 N N -0.243 118.493 118.700 0.061 0.000 2.828 28 N HA -0.211 4.528 4.740 -0.000 0.000 0.248 28 N C -0.198 175.318 175.510 0.011 0.000 1.044 28 N CA 0.812 53.883 53.050 0.035 0.000 0.851 28 N CB -1.251 37.253 38.487 0.029 0.000 1.136 28 N HN 0.503 nan 8.380 nan 0.000 0.572 29 K N 1.109 121.517 120.400 0.013 0.000 2.156 29 K HA 0.304 4.624 4.320 -0.000 0.000 0.271 29 K C -0.497 176.019 176.600 -0.139 0.000 0.995 29 K CA -0.157 56.060 56.287 -0.118 0.000 0.890 29 K CB 0.865 33.195 32.500 -0.283 0.000 1.073 29 K HN -0.126 nan 8.250 nan 0.000 0.454 30 T N 4.127 118.589 114.554 -0.152 0.000 2.737 30 T HA 0.165 4.515 4.350 -0.000 0.000 0.296 30 T C -0.867 173.723 174.700 -0.183 0.000 0.922 30 T CA 0.027 62.074 62.100 -0.088 0.000 1.079 30 T CB -0.126 68.734 68.868 -0.014 0.000 0.892 30 T HN 0.295 nan 8.240 nan 0.000 0.514 31 Y N 1.341 121.649 120.300 0.013 0.000 2.313 31 Y HA 0.415 4.965 4.550 -0.001 0.000 0.332 31 Y C 1.608 177.512 175.900 0.007 0.000 1.071 31 Y CA -0.573 57.560 58.100 0.056 0.000 1.169 31 Y CB 1.063 39.612 38.460 0.148 0.000 1.192 31 Y HN 0.788 nan 8.280 nan 0.000 0.487 32 G N 2.460 111.357 108.800 0.162 0.000 2.450 32 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.220 32 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.220 32 G C 0.040 174.939 174.900 -0.002 0.000 1.130 32 G CA 1.146 46.322 45.100 0.126 0.000 0.760 32 G HN 0.759 nan 8.290 nan 0.000 0.557 33 N N -3.015 115.731 118.700 0.077 0.000 3.116 33 N HA 0.139 4.879 4.740 -0.000 0.000 0.244 33 N C 0.397 175.964 175.510 0.095 0.000 1.485 33 N CA -0.375 52.704 53.050 0.048 0.000 0.884 33 N CB 0.931 39.456 38.487 0.064 0.000 1.415 33 N HN -0.074 nan 8.380 nan 0.000 0.524 34 K N -0.474 119.970 120.400 0.074 0.000 2.063 34 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 34 K C 1.461 178.115 176.600 0.090 0.000 1.048 34 K CA 1.812 58.151 56.287 0.086 0.000 0.928 34 K CB -0.518 32.033 32.500 0.086 0.000 0.713 34 K HN 0.576 nan 8.250 nan 0.000 0.442 35 c N 1.260 119.949 118.600 0.147 0.000 2.429 35 c HA -0.054 4.516 4.570 -0.000 0.000 0.277 35 c C 2.257 176.419 174.090 0.120 0.000 1.262 35 c CA 1.502 57.968 56.329 0.228 0.000 1.733 35 c CB -1.360 41.308 42.510 0.263 0.000 2.010 35 c HN 0.613 nan 8.230 nan 0.000 0.483 36 N N -0.280 118.500 118.700 0.133 0.000 2.120 36 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 36 N C 1.494 177.038 175.510 0.058 0.000 1.024 36 N CA 1.766 54.902 53.050 0.143 0.000 0.852 36 N CB -0.521 38.097 38.487 0.218 0.000 1.003 36 N HN 0.652 nan 8.380 nan 0.000 0.424 37 F N 0.981 120.846 119.950 -0.141 0.000 2.069 37 F HA -0.218 4.309 4.527 0.001 0.000 0.298 37 F C 2.100 177.602 175.800 -0.497 0.000 1.113 37 F CA 1.195 58.902 58.000 -0.488 0.000 1.214 37 F CB -0.657 38.107 39.000 -0.393 0.000 0.978 37 F HN 0.049 nan 8.300 nan 0.000 0.474 38 c N 0.884 119.159 118.600 -0.542 0.000 2.425 38 c HA -0.165 4.405 4.570 -0.000 0.000 0.277 38 c C 2.609 176.320 174.090 -0.631 0.000 1.280 38 c CA 1.297 57.116 56.329 -0.849 0.000 1.744 38 c CB -1.552 40.021 42.510 -1.562 0.000 1.989 38 c HN 0.552 nan 8.230 nan 0.000 0.491 39 N N 1.092 119.578 118.700 -0.357 0.000 2.188 39 N HA -0.061 4.679 4.740 -0.000 0.000 0.184 39 N C 1.847 177.247 175.510 -0.182 0.000 1.018 39 N CA 1.650 54.637 53.050 -0.104 0.000 0.858 39 N CB -0.488 38.024 38.487 0.042 0.000 0.989 39 N HN 0.527 nan 8.380 nan 0.000 0.426 40 A N 0.351 123.000 122.820 -0.285 0.000 1.969 40 A HA -0.049 4.270 4.320 -0.000 0.000 0.218 40 A C 2.454 179.806 177.584 -0.387 0.000 1.169 40 A CA 1.032 52.899 52.037 -0.282 0.000 0.635 40 A CB -0.620 18.197 19.000 -0.306 0.000 0.810 40 A HN 0.103 nan 8.150 nan 0.000 0.445 41 V N -0.525 119.026 119.914 -0.604 0.000 2.343 41 V HA -0.223 3.896 4.120 -0.000 0.000 0.247 41 V C 2.568 178.495 176.094 -0.279 0.000 1.051 41 V CA 1.976 63.964 62.300 -0.521 0.000 1.036 41 V CB -0.669 30.766 31.823 -0.647 0.000 0.654 41 V HN 0.375 nan 8.190 nan 0.000 0.451 42 V N -0.068 119.712 119.914 -0.223 0.000 2.295 42 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 42 V C 2.464 178.506 176.094 -0.086 0.000 1.049 42 V CA 2.386 64.621 62.300 -0.109 0.000 1.024 42 V CB -0.550 31.248 31.823 -0.042 0.000 0.648 42 V HN 0.682 nan 8.190 nan 0.000 0.447 43 E N 0.627 120.772 120.200 -0.091 0.000 2.209 43 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 43 E C 1.996 178.559 176.600 -0.061 0.000 0.993 43 E CA 1.392 57.756 56.400 -0.060 0.000 0.819 43 E CB -0.130 29.542 29.700 -0.047 0.000 0.745 43 E HN 0.726 nan 8.360 nan 0.000 0.477 44 S N -0.038 115.607 115.700 -0.091 0.000 2.593 44 S HA -0.009 4.461 4.470 -0.000 0.000 0.217 44 S C 0.667 175.228 174.600 -0.065 0.000 0.966 44 S CA 0.406 58.560 58.200 -0.075 0.000 0.914 44 S CB -0.029 63.112 63.200 -0.099 0.000 0.776 44 S HN 0.414 nan 8.310 nan 0.000 0.523 45 N N 0.970 119.632 118.700 -0.064 0.000 2.754 45 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 45 N C 0.748 176.225 175.510 -0.055 0.000 1.093 45 N CA 1.256 54.276 53.050 -0.050 0.000 0.699 45 N CB -1.708 36.759 38.487 -0.034 0.000 1.016 45 N HN 1.246 nan 8.380 nan 0.000 0.552 46 G N -2.556 106.196 108.800 -0.081 0.000 2.143 46 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.249 46 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.249 46 G C 0.969 175.825 174.900 -0.073 0.000 0.981 46 G CA 1.341 46.392 45.100 -0.081 0.000 0.665 46 G HN 1.233 nan 8.290 nan 0.000 0.528 47 T N -2.304 112.207 114.554 -0.073 0.000 3.014 47 T HA 0.416 4.766 4.350 -0.000 0.000 0.263 47 T C 1.239 175.903 174.700 -0.060 0.000 1.078 47 T CA 0.922 62.990 62.100 -0.054 0.000 1.135 47 T CB 0.346 69.192 68.868 -0.038 0.000 0.895 47 T HN 0.916 nan 8.240 nan 0.000 0.480 48 L N 3.722 124.882 121.223 -0.104 0.000 2.380 48 L HA 0.519 4.859 4.340 -0.000 0.000 0.273 48 L C 0.154 176.964 176.870 -0.100 0.000 1.138 48 L CA 0.303 55.074 54.840 -0.115 0.000 0.832 48 L CB 0.882 42.801 42.059 -0.232 0.000 1.124 48 L HN 0.514 nan 8.230 nan 0.000 0.454 49 T N 2.279 116.836 114.554 0.005 0.000 2.887 49 T HA 0.543 4.893 4.350 -0.000 0.000 0.292 49 T C -0.632 174.176 174.700 0.179 0.000 1.087 49 T CA -0.977 61.171 62.100 0.080 0.000 1.009 49 T CB 1.027 69.912 68.868 0.028 0.000 1.203 49 T HN 0.588 nan 8.240 nan 0.000 0.518 50 L N 2.039 123.328 121.223 0.109 0.000 2.319 50 L HA 0.540 4.880 4.340 -0.000 0.000 0.280 50 L C 1.424 178.180 176.870 -0.191 0.000 1.099 50 L CA 0.468 55.193 54.840 -0.191 0.000 0.828 50 L CB 1.167 42.964 42.059 -0.437 0.000 1.150 50 L HN 0.955 nan 8.230 nan 0.000 0.442 51 S N 4.312 119.876 115.700 -0.228 0.000 2.355 51 S HA 0.129 4.599 4.470 -0.000 0.000 0.216 51 S C 0.339 174.875 174.600 -0.107 0.000 1.037 51 S CA 0.739 58.864 58.200 -0.124 0.000 0.955 51 S CB -0.112 63.033 63.200 -0.092 0.000 0.877 51 S HN 0.873 nan 8.310 nan 0.000 0.488 52 H N -2.383 116.530 119.070 -0.262 0.000 2.967 52 H HA 0.364 4.920 4.556 -0.000 0.000 0.318 52 H C -1.702 173.401 175.328 -0.377 0.000 1.375 52 H CA -0.955 54.933 56.048 -0.266 0.000 1.132 52 H CB -0.172 29.546 29.762 -0.074 0.000 1.848 52 H HN 0.238 nan 8.280 nan 0.000 0.524 53 F N 0.741 120.708 119.950 0.029 0.000 2.384 53 F HA 0.510 5.037 4.527 0.000 0.000 0.338 53 F C 1.422 177.247 175.800 0.042 0.000 1.103 53 F CA 1.694 59.662 58.000 -0.055 0.000 1.157 53 F CB 1.312 40.282 39.000 -0.050 0.000 1.167 53 F HN 1.084 nan 8.300 nan 0.000 0.529 54 G N 2.219 111.090 108.800 0.118 0.000 2.566 54 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.599 54 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.599 54 G C -1.088 173.831 174.900 0.032 0.000 1.292 54 G CA -1.292 43.862 45.100 0.091 0.000 0.922 54 G HN 0.601 nan 8.290 nan 0.000 0.514 55 K N -0.724 119.722 120.400 0.077 0.000 2.319 55 K HA 0.422 4.741 4.320 -0.000 0.000 0.265 55 K C 0.878 177.562 176.600 0.139 0.000 1.000 55 K CA -0.115 56.219 56.287 0.077 0.000 0.943 55 K CB 0.508 33.072 32.500 0.107 0.000 0.950 55 K HN 0.612 nan 8.250 nan 0.000 0.485 56 c N 0.000 118.640 118.600 0.067 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 56 c CA 0.000 56.394 56.329 0.108 0.000 1.963 56 c CB 0.000 42.527 42.510 0.029 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568