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 2nu0_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTWEYRPLcG 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 0.000 176.151 176.094 0.095 0.000 1.182 6 V CA 0.000 62.375 62.300 0.125 0.000 1.235 6 V CB 0.000 31.856 31.823 0.055 0.000 1.184 7 D N 3.127 123.584 120.400 0.095 0.000 2.408 7 D HA 0.501 5.141 4.640 0.000 0.000 0.243 7 D C 0.145 176.506 176.300 0.101 0.000 1.075 7 D CA -0.192 53.860 54.000 0.087 0.000 0.832 7 D CB 1.646 42.496 40.800 0.083 0.000 1.162 7 D HN 0.567 nan 8.370 nan 0.000 0.515 8 c N 3.135 121.771 118.600 0.059 0.000 2.404 8 c HA 0.217 4.787 4.570 0.000 0.000 0.325 8 c C 1.886 176.081 174.090 0.175 0.000 1.363 8 c CA -0.342 56.012 56.329 0.041 0.000 1.775 8 c CB -1.570 40.837 42.510 -0.172 0.000 2.254 8 c HN 0.610 nan 8.230 nan 0.000 0.568 9 S N 1.424 117.219 115.700 0.159 0.000 2.387 9 S HA -0.119 4.351 4.470 0.000 0.000 0.226 9 S C 1.478 176.146 174.600 0.115 0.000 1.026 9 S CA 1.070 59.336 58.200 0.110 0.000 0.972 9 S CB -0.162 63.078 63.200 0.067 0.000 0.814 9 S HN 0.742 nan 8.310 nan 0.000 0.477 10 E N 0.087 120.368 120.200 0.134 0.000 2.485 10 E HA 0.031 4.381 4.350 0.000 0.000 0.194 10 E C -0.744 175.738 176.600 -0.197 0.000 1.098 10 E CA 0.222 56.600 56.400 -0.037 0.000 0.878 10 E CB -0.007 29.625 29.700 -0.113 0.000 0.939 10 E HN 0.515 nan 8.360 nan 0.000 0.503 11 Y N 0.833 121.119 120.300 -0.023 0.000 2.534 11 Y HA 0.303 4.853 4.550 0.000 0.000 0.329 11 Y C -1.734 174.145 175.900 -0.035 0.000 1.154 11 Y CA -2.902 55.178 58.100 -0.032 0.000 1.192 11 Y CB 0.429 38.861 38.460 -0.046 0.000 1.275 11 Y HN -0.078 nan 8.280 nan 0.000 0.491 12 P HA 0.304 nan 4.420 nan 0.000 0.278 12 P C -1.552 175.723 177.300 -0.042 0.000 1.258 12 P CA -0.685 62.494 63.100 0.131 0.000 0.811 12 P CB 1.360 33.108 31.700 0.079 0.000 1.063 13 K N 1.128 121.508 120.400 -0.034 0.000 2.324 13 K HA 0.314 4.634 4.320 0.000 0.000 0.253 13 K C -1.623 174.955 176.600 -0.036 0.000 0.932 13 K CA -1.730 54.477 56.287 -0.134 0.000 0.799 13 K CB 1.969 34.306 32.500 -0.271 0.000 1.154 13 K HN 0.291 nan 8.250 nan 0.000 0.425 14 P HA -0.072 nan 4.420 nan 0.000 0.226 14 P C -0.482 176.800 177.300 -0.030 0.000 1.153 14 P CA 0.665 63.749 63.100 -0.025 0.000 0.777 14 P CB 0.433 32.114 31.700 -0.032 0.000 0.794 15 A N -1.450 121.330 122.820 -0.068 0.000 2.594 15 A HA 0.605 4.925 4.320 0.000 0.000 0.295 15 A C -1.304 176.168 177.584 -0.186 0.000 1.071 15 A CA -0.448 51.515 52.037 -0.122 0.000 0.685 15 A CB 0.998 19.923 19.000 -0.125 0.000 1.285 15 A HN 0.087 nan 8.150 nan 0.000 0.405 16 c N 0.965 119.340 118.600 -0.376 0.000 2.712 16 c HA 0.835 5.405 4.570 0.000 0.000 0.308 16 c C 0.857 174.496 174.090 -0.751 0.000 1.201 16 c CA -0.116 55.950 56.329 -0.437 0.000 1.554 16 c CB 1.656 43.930 42.510 -0.393 0.000 2.117 16 c HN 1.064 nan 8.230 nan 0.000 0.480 17 T N -1.410 112.882 114.554 -0.437 0.000 2.828 17 T HA 0.282 4.632 4.350 0.000 0.000 0.290 17 T C -0.256 174.240 174.700 -0.341 0.000 1.019 17 T CA -0.212 61.659 62.100 -0.383 0.000 1.031 17 T CB 0.555 69.347 68.868 -0.128 0.000 1.001 17 T HN 0.821 nan 8.240 nan 0.000 0.531 18 W N 1.029 122.371 121.300 0.070 0.000 2.410 18 W HA 0.244 4.904 4.660 -0.000 0.000 0.400 18 W C 0.763 177.342 176.519 0.100 0.000 0.777 18 W CA -1.009 56.387 57.345 0.085 0.000 2.632 18 W CB 0.361 29.863 29.460 0.071 0.000 1.504 18 W HN 0.722 nan 8.180 nan 0.000 0.757 19 E N 0.577 120.949 120.200 0.288 0.000 2.349 19 E HA 0.037 4.387 4.350 0.000 0.000 0.262 19 E C -1.427 175.346 176.600 0.288 0.000 1.088 19 E CA -0.562 55.979 56.400 0.236 0.000 0.899 19 E CB 1.315 31.104 29.700 0.148 0.000 1.044 19 E HN 0.242 nan 8.360 nan 0.000 0.420 20 Y N 1.430 121.800 120.300 0.117 0.000 2.342 20 Y HA 0.403 4.952 4.550 -0.001 0.000 0.338 20 Y C -0.580 175.371 175.900 0.085 0.000 0.965 20 Y CA -0.713 57.448 58.100 0.103 0.000 1.159 20 Y CB 0.957 39.463 38.460 0.076 0.000 1.157 20 Y HN 0.513 nan 8.280 nan 0.000 0.486 21 R N 7.242 127.547 120.500 -0.325 0.000 2.928 21 R HA 0.214 4.554 4.340 0.000 0.000 0.248 21 R C -2.931 173.171 176.300 -0.330 0.000 1.796 21 R CA -1.715 54.230 56.100 -0.259 0.000 1.477 21 R CB 0.914 31.175 30.300 -0.066 0.000 1.484 21 R HN 0.460 nan 8.270 nan 0.000 0.623 22 P HA 0.056 nan 4.420 nan 0.000 0.268 22 P C -0.560 176.649 177.300 -0.152 0.000 1.208 22 P CA 0.193 63.067 63.100 -0.377 0.000 0.777 22 P CB 1.188 32.643 31.700 -0.409 0.000 0.875 23 L N 1.198 122.344 121.223 -0.128 0.000 2.371 23 L HA 0.486 4.827 4.340 0.000 0.000 0.262 23 L C -0.171 176.569 176.870 -0.217 0.000 1.006 23 L CA -0.982 53.718 54.840 -0.235 0.000 0.818 23 L CB 2.396 44.197 42.059 -0.431 0.000 1.354 23 L HN 0.419 nan 8.230 nan 0.000 0.415 24 c N 1.721 120.078 118.600 -0.405 0.000 2.264 24 c HA 0.789 5.359 4.570 0.000 0.000 0.324 24 c C 0.807 174.731 174.090 -0.277 0.000 1.267 24 c CA -0.400 55.700 56.329 -0.381 0.000 1.618 24 c CB -0.208 41.773 42.510 -0.883 0.000 2.278 24 c HN 0.889 nan 8.230 nan 0.000 0.499 25 G N 3.476 112.315 108.800 0.066 0.000 2.528 25 G HA2 0.382 4.342 3.960 0.000 0.000 0.289 25 G HA3 0.382 4.342 3.960 0.000 0.000 0.289 25 G C 0.882 175.843 174.900 0.102 0.000 1.192 25 G CA 0.273 45.502 45.100 0.215 0.000 0.921 25 G HN 1.189 nan 8.290 nan 0.000 0.512 26 S N -0.875 114.887 115.700 0.104 0.000 2.555 26 S HA -0.089 4.381 4.470 0.000 0.000 0.230 26 S C 1.090 175.730 174.600 0.067 0.000 0.978 26 S CA 1.161 59.397 58.200 0.060 0.000 0.934 26 S CB -0.011 63.215 63.200 0.044 0.000 0.766 26 S HN 0.634 nan 8.310 nan 0.000 0.533 27 D N 0.873 121.336 120.400 0.105 0.000 2.342 27 D HA 0.098 4.738 4.640 0.000 0.000 0.221 27 D C 0.215 176.556 176.300 0.067 0.000 1.101 27 D CA -0.290 53.762 54.000 0.087 0.000 0.837 27 D CB -0.878 39.992 40.800 0.117 0.000 0.938 27 D HN 0.249 nan 8.370 nan 0.000 0.508 28 N N -0.170 118.567 118.700 0.062 0.000 2.828 28 N HA -0.218 4.522 4.740 0.000 0.000 0.248 28 N C -0.136 175.379 175.510 0.008 0.000 1.044 28 N CA 0.843 53.913 53.050 0.033 0.000 0.851 28 N CB -1.288 37.216 38.487 0.028 0.000 1.136 28 N HN 0.507 nan 8.380 nan 0.000 0.572 29 K N 1.084 121.490 120.400 0.011 0.000 2.156 29 K HA 0.315 4.635 4.320 0.000 0.000 0.271 29 K C -0.464 176.043 176.600 -0.154 0.000 0.995 29 K CA -0.181 56.033 56.287 -0.122 0.000 0.890 29 K CB 0.922 33.260 32.500 -0.271 0.000 1.073 29 K HN -0.126 nan 8.250 nan 0.000 0.454 30 T N 3.871 118.324 114.554 -0.168 0.000 2.794 30 T HA 0.182 4.533 4.350 0.000 0.000 0.296 30 T C -0.953 173.625 174.700 -0.203 0.000 0.949 30 T CA 0.035 62.077 62.100 -0.097 0.000 1.101 30 T CB -0.022 68.837 68.868 -0.015 0.000 0.905 30 T HN 0.308 nan 8.240 nan 0.000 0.516 31 Y N 1.227 121.544 120.300 0.027 0.000 2.326 31 Y HA 0.427 4.976 4.550 -0.000 0.000 0.337 31 Y C 1.558 177.479 175.900 0.036 0.000 1.023 31 Y CA -0.660 57.490 58.100 0.083 0.000 1.143 31 Y CB 1.203 39.772 38.460 0.182 0.000 1.183 31 Y HN 0.807 nan 8.280 nan 0.000 0.485 32 G N 2.491 111.415 108.800 0.207 0.000 2.462 32 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 32 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 32 G C 0.052 174.979 174.900 0.045 0.000 1.121 32 G CA 1.133 46.332 45.100 0.164 0.000 0.758 32 G HN 0.753 nan 8.290 nan 0.000 0.559 33 N N -2.852 115.936 118.700 0.147 0.000 3.046 33 N HA 0.150 4.890 4.740 0.000 0.000 0.243 33 N C 0.448 176.040 175.510 0.136 0.000 1.452 33 N CA -0.306 52.807 53.050 0.105 0.000 0.882 33 N CB 0.906 39.474 38.487 0.136 0.000 1.425 33 N HN -0.033 nan 8.380 nan 0.000 0.517 34 K N -0.600 119.858 120.400 0.097 0.000 2.097 34 K HA -0.127 4.193 4.320 0.000 0.000 0.206 34 K C 1.369 178.015 176.600 0.076 0.000 1.049 34 K CA 1.599 57.942 56.287 0.093 0.000 0.933 34 K CB -0.577 31.972 32.500 0.082 0.000 0.717 34 K HN 0.561 nan 8.250 nan 0.000 0.442 35 c N 1.290 119.969 118.600 0.132 0.000 2.446 35 c HA -0.045 4.526 4.570 0.000 0.000 0.277 35 c C 2.611 176.774 174.090 0.122 0.000 1.275 35 c CA 1.170 57.616 56.329 0.194 0.000 1.727 35 c CB -1.505 41.126 42.510 0.203 0.000 2.010 35 c HN 0.673 nan 8.230 nan 0.000 0.486 36 N N -0.806 118.004 118.700 0.184 0.000 2.084 36 N HA -0.174 4.566 4.740 0.000 0.000 0.190 36 N C 1.791 177.379 175.510 0.130 0.000 1.030 36 N CA 1.788 54.986 53.050 0.247 0.000 0.849 36 N CB -0.421 38.294 38.487 0.380 0.000 1.012 36 N HN 0.635 nan 8.380 nan 0.000 0.423 37 F N 1.863 121.755 119.950 -0.098 0.000 2.075 37 F HA -0.157 4.371 4.527 0.001 0.000 0.297 37 F C 2.594 178.112 175.800 -0.469 0.000 1.113 37 F CA 1.230 58.964 58.000 -0.443 0.000 1.218 37 F CB -0.758 38.028 39.000 -0.357 0.000 0.984 37 F HN 0.086 nan 8.300 nan 0.000 0.472 38 c N 0.933 119.212 118.600 -0.534 0.000 2.422 38 c HA -0.162 4.408 4.570 0.000 0.000 0.279 38 c C 2.593 176.325 174.090 -0.596 0.000 1.305 38 c CA 1.266 57.099 56.329 -0.828 0.000 1.757 38 c CB -1.547 40.050 42.510 -1.523 0.000 1.962 38 c HN 0.544 nan 8.230 nan 0.000 0.499 39 N N 1.023 119.527 118.700 -0.327 0.000 2.216 39 N HA -0.037 4.703 4.740 0.000 0.000 0.183 39 N C 1.859 177.276 175.510 -0.155 0.000 1.017 39 N CA 1.552 54.555 53.050 -0.079 0.000 0.861 39 N CB -0.449 38.079 38.487 0.069 0.000 0.986 39 N HN 0.526 nan 8.380 nan 0.000 0.428 40 A N 0.468 123.132 122.820 -0.260 0.000 1.930 40 A HA -0.047 4.273 4.320 0.000 0.000 0.217 40 A C 2.464 179.831 177.584 -0.362 0.000 1.175 40 A CA 1.015 52.899 52.037 -0.255 0.000 0.627 40 A CB -0.671 18.158 19.000 -0.285 0.000 0.815 40 A HN 0.087 nan 8.150 nan 0.000 0.443 41 V N -0.402 119.158 119.914 -0.590 0.000 2.287 41 V HA -0.253 3.868 4.120 0.000 0.000 0.248 41 V C 2.586 178.521 176.094 -0.265 0.000 1.053 41 V CA 2.103 64.100 62.300 -0.504 0.000 1.027 41 V CB -0.778 30.677 31.823 -0.614 0.000 0.646 41 V HN 0.377 nan 8.190 nan 0.000 0.447 42 V N -0.100 119.688 119.914 -0.211 0.000 2.287 42 V HA -0.318 3.802 4.120 0.000 0.000 0.248 42 V C 2.472 178.520 176.094 -0.076 0.000 1.053 42 V CA 2.443 64.683 62.300 -0.100 0.000 1.027 42 V CB -0.608 31.193 31.823 -0.037 0.000 0.646 42 V HN 0.698 nan 8.190 nan 0.000 0.447 43 E N 0.503 120.657 120.200 -0.076 0.000 2.267 43 E HA -0.209 4.141 4.350 0.000 0.000 0.197 43 E C 1.987 178.558 176.600 -0.049 0.000 0.998 43 E CA 1.326 57.700 56.400 -0.044 0.000 0.830 43 E CB -0.111 29.574 29.700 -0.026 0.000 0.751 43 E HN 0.725 nan 8.360 nan 0.000 0.491 44 S N -0.001 115.651 115.700 -0.080 0.000 2.593 44 S HA -0.011 4.459 4.470 0.000 0.000 0.217 44 S C 0.642 175.208 174.600 -0.058 0.000 0.966 44 S CA 0.409 58.569 58.200 -0.066 0.000 0.914 44 S CB -0.029 63.116 63.200 -0.091 0.000 0.776 44 S HN 0.411 nan 8.310 nan 0.000 0.523 45 N N 0.837 119.503 118.700 -0.057 0.000 2.754 45 N HA -0.166 4.574 4.740 0.000 0.000 0.248 45 N C 0.757 176.237 175.510 -0.050 0.000 1.093 45 N CA 1.274 54.298 53.050 -0.043 0.000 0.699 45 N CB -1.683 36.787 38.487 -0.028 0.000 1.016 45 N HN 1.229 nan 8.380 nan 0.000 0.552 46 G N -2.556 106.200 108.800 -0.074 0.000 2.159 46 G HA2 -0.355 3.605 3.960 0.000 0.000 0.256 46 G HA3 -0.355 3.605 3.960 0.000 0.000 0.256 46 G C 0.972 175.831 174.900 -0.068 0.000 0.977 46 G CA 1.353 46.408 45.100 -0.074 0.000 0.652 46 G HN 1.254 nan 8.290 nan 0.000 0.531 47 T N -2.255 112.259 114.554 -0.066 0.000 3.014 47 T HA 0.422 4.772 4.350 0.000 0.000 0.263 47 T C 1.231 175.899 174.700 -0.053 0.000 1.078 47 T CA 0.936 63.008 62.100 -0.047 0.000 1.135 47 T CB 0.339 69.188 68.868 -0.031 0.000 0.895 47 T HN 0.907 nan 8.240 nan 0.000 0.480 48 L N 3.699 124.866 121.223 -0.095 0.000 2.380 48 L HA 0.529 4.869 4.340 0.000 0.000 0.273 48 L C 0.164 176.982 176.870 -0.086 0.000 1.138 48 L CA 0.312 55.090 54.840 -0.103 0.000 0.832 48 L CB 0.933 42.857 42.059 -0.224 0.000 1.124 48 L HN 0.515 nan 8.230 nan 0.000 0.454 49 T N 2.282 116.848 114.554 0.019 0.000 2.887 49 T HA 0.535 4.886 4.350 0.000 0.000 0.292 49 T C -0.626 174.188 174.700 0.191 0.000 1.087 49 T CA -0.964 61.193 62.100 0.093 0.000 1.009 49 T CB 1.025 69.913 68.868 0.034 0.000 1.203 49 T HN 0.608 nan 8.240 nan 0.000 0.518 50 L N 2.083 123.376 121.223 0.116 0.000 2.319 50 L HA 0.531 4.871 4.340 0.000 0.000 0.280 50 L C 1.459 178.211 176.870 -0.197 0.000 1.099 50 L CA 0.458 55.177 54.840 -0.202 0.000 0.828 50 L CB 1.245 43.019 42.059 -0.475 0.000 1.150 50 L HN 0.952 nan 8.230 nan 0.000 0.442 51 S N 3.353 118.915 115.700 -0.230 0.000 2.371 51 S HA 0.123 4.593 4.470 0.000 0.000 0.219 51 S C 0.066 174.604 174.600 -0.104 0.000 1.040 51 S CA 0.977 59.101 58.200 -0.128 0.000 0.958 51 S CB -0.176 62.966 63.200 -0.097 0.000 0.860 51 S HN 0.931 nan 8.310 nan 0.000 0.487 52 H N -2.784 116.125 119.070 -0.269 0.000 2.987 52 H HA 0.514 5.071 4.556 0.000 0.000 0.316 52 H C -1.408 173.697 175.328 -0.372 0.000 1.380 52 H CA -1.175 54.706 56.048 -0.280 0.000 1.160 52 H CB -0.325 29.389 29.762 -0.080 0.000 1.865 52 H HN 0.110 nan 8.280 nan 0.000 0.521 53 F N 1.115 121.094 119.950 0.047 0.000 2.410 53 F HA 0.541 5.069 4.527 0.001 0.000 0.334 53 F C 1.580 177.421 175.800 0.068 0.000 1.134 53 F CA 1.445 59.426 58.000 -0.032 0.000 1.227 53 F CB 1.055 40.033 39.000 -0.036 0.000 1.194 53 F HN 1.166 nan 8.300 nan 0.000 0.571 54 G N 1.730 110.621 108.800 0.152 0.000 2.655 54 G HA2 -0.153 3.807 3.960 0.000 0.000 0.680 54 G HA3 -0.153 3.807 3.960 0.000 0.000 0.680 54 G C -1.022 173.908 174.900 0.049 0.000 1.302 54 G CA -1.238 43.929 45.100 0.112 0.000 0.872 54 G HN 0.641 nan 8.290 nan 0.000 0.540 55 K N -0.779 119.670 120.400 0.082 0.000 2.319 55 K HA 0.436 4.756 4.320 0.000 0.000 0.265 55 K C 0.964 177.636 176.600 0.119 0.000 1.000 55 K CA -0.140 56.191 56.287 0.074 0.000 0.943 55 K CB 0.480 33.046 32.500 0.109 0.000 0.950 55 K HN 0.631 nan 8.250 nan 0.000 0.485 56 c N 0.000 118.630 118.600 0.049 0.000 2.653 56 c HA 0.000 4.570 4.570 0.000 0.000 0.325 56 c CA 0.000 56.379 56.329 0.084 0.000 1.963 56 c CB 0.000 42.518 42.510 0.014 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568