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 2knv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPPEADPRL IESLSQMLSM GFSDEGGWLT RLLQTKNYDI GAALDTIQYS DATA SEQUENCE KH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.895 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 3.902 119.594 115.700 -0.012 0.000 2.532 2 S HA 0.222 4.681 4.470 -0.018 0.000 0.318 2 S C -2.257 172.334 174.600 -0.015 0.000 1.083 2 S CA -0.873 57.317 58.200 -0.017 0.000 1.131 2 S CB 0.697 63.883 63.200 -0.024 0.000 0.973 2 S HN -0.003 8.300 8.310 -0.012 0.000 0.468 3 P HA 0.372 4.787 4.420 -0.010 0.000 0.276 3 P C -1.511 175.781 177.300 -0.013 0.000 1.252 3 P CA -1.215 61.879 63.100 -0.011 0.000 0.802 3 P CB -0.378 31.317 31.700 -0.008 0.000 1.035 4 P HA -0.019 4.392 4.420 -0.015 0.000 0.234 4 P C -0.655 176.638 177.300 -0.012 0.000 1.167 4 P CA 1.140 64.233 63.100 -0.012 0.000 0.763 4 P CB 0.192 31.886 31.700 -0.010 0.000 0.835 5 E N -4.234 115.959 120.200 -0.011 0.000 2.478 5 E HA -0.066 4.278 4.350 -0.009 0.000 0.194 5 E C -0.413 176.179 176.600 -0.013 0.000 1.045 5 E CA -0.593 55.801 56.400 -0.010 0.000 0.868 5 E CB -0.662 29.035 29.700 -0.006 0.000 0.885 5 E HN 0.088 8.356 8.360 -0.010 0.086 0.505 6 A N 1.102 123.911 122.820 -0.019 0.000 2.301 6 A HA 0.090 4.396 4.320 -0.024 0.000 0.298 6 A C -1.034 176.529 177.584 -0.035 0.000 1.185 6 A CA -0.504 51.517 52.037 -0.028 0.000 0.830 6 A CB 0.769 19.749 19.000 -0.033 0.000 1.112 6 A HN -0.538 7.424 8.150 -0.018 0.177 0.508 7 D N 4.576 124.952 120.400 -0.041 0.000 2.417 7 D HA 0.095 4.715 4.640 -0.034 0.000 0.250 7 D C 0.397 176.662 176.300 -0.059 0.000 1.166 7 D CA -2.212 51.762 54.000 -0.044 0.000 0.881 7 D CB 1.896 42.670 40.800 -0.042 0.000 1.164 7 D HN 0.180 8.526 8.370 -0.039 0.000 0.467 8 P HA -0.097 4.290 4.420 -0.055 0.000 0.220 8 P C 1.044 178.305 177.300 -0.063 0.000 1.148 8 P CA 1.707 64.776 63.100 -0.052 0.000 0.803 8 P CB 0.333 32.011 31.700 -0.037 0.000 0.782 9 R N -2.835 117.627 120.500 -0.062 0.000 2.173 9 R HA -0.082 4.221 4.340 -0.062 0.000 0.208 9 R C 1.902 178.141 176.300 -0.101 0.000 1.035 9 R CA 2.284 58.345 56.100 -0.066 0.000 1.004 9 R CB -0.333 29.939 30.300 -0.046 0.000 0.917 9 R HN -0.095 8.374 8.270 -0.054 -0.231 0.462 10 L N 1.272 122.422 121.223 -0.121 0.000 2.056 10 L HA -0.187 4.041 4.340 -0.187 0.000 0.207 10 L C 2.170 178.843 176.870 -0.329 0.000 1.078 10 L CA 2.880 57.600 54.840 -0.201 0.000 0.749 10 L CB -0.020 41.944 42.059 -0.159 0.000 0.901 10 L HN -0.640 7.603 8.230 -0.095 -0.070 0.433 11 I N -1.550 118.879 120.570 -0.235 0.000 2.546 11 I HA -0.353 3.620 4.170 -0.330 0.000 0.255 11 I C 1.169 177.171 176.117 -0.191 0.000 1.163 11 I CA 2.873 64.034 61.300 -0.233 0.000 1.457 11 I CB -0.107 37.809 38.000 -0.141 0.000 1.092 11 I HN -0.413 7.697 8.210 -0.166 0.000 0.434 12 E N -0.158 119.954 120.200 -0.146 0.000 2.409 12 E HA -0.114 4.184 4.350 -0.086 0.000 0.198 12 E C 1.632 178.167 176.600 -0.108 0.000 1.024 12 E CA 1.747 58.085 56.400 -0.103 0.000 0.861 12 E CB -0.855 28.801 29.700 -0.073 0.000 0.788 12 E HN -0.353 7.800 8.360 -0.138 0.124 0.521 13 S N 0.289 115.892 115.700 -0.162 0.000 2.453 13 S HA -0.188 4.236 4.470 -0.076 0.000 0.231 13 S C 1.642 176.183 174.600 -0.099 0.000 1.005 13 S CA 2.980 61.104 58.200 -0.127 0.000 0.949 13 S CB -0.346 62.762 63.200 -0.154 0.000 0.774 13 S HN -0.491 7.512 8.310 -0.223 0.173 0.510 14 L N 0.418 121.557 121.223 -0.140 0.000 2.102 14 L HA -0.205 4.115 4.340 -0.033 0.000 0.202 14 L C 1.205 178.044 176.870 -0.053 0.000 1.076 14 L CA 3.158 57.953 54.840 -0.075 0.000 0.761 14 L CB 0.098 42.108 42.059 -0.082 0.000 0.921 14 L HN -0.573 7.390 8.230 -0.205 0.144 0.444 15 S N -0.846 114.820 115.700 -0.057 0.000 2.399 15 S HA -0.440 4.016 4.470 -0.023 0.000 0.231 15 S C 2.207 176.794 174.600 -0.021 0.000 1.022 15 S CA 2.860 61.040 58.200 -0.033 0.000 0.983 15 S CB -0.457 62.721 63.200 -0.037 0.000 0.803 15 S HN -0.669 7.594 8.310 -0.078 0.000 0.480 16 Q N 1.231 121.014 119.800 -0.029 0.000 2.124 16 Q HA -0.289 4.047 4.340 -0.008 0.000 0.202 16 Q C 1.889 177.889 176.000 -0.001 0.000 0.977 16 Q CA 2.708 58.502 55.803 -0.015 0.000 0.850 16 Q CB -0.406 28.318 28.738 -0.023 0.000 0.901 16 Q HN -0.323 7.901 8.270 -0.045 0.019 0.429 17 M N -1.975 117.615 119.600 -0.017 0.000 2.132 17 M HA -0.282 4.198 4.480 0.000 0.000 0.263 17 M C 2.308 178.649 176.300 0.069 0.000 1.065 17 M CA 2.244 57.538 55.300 -0.010 0.000 1.122 17 M CB -1.012 31.520 32.600 -0.112 0.000 1.365 17 M HN -0.756 7.405 8.290 -0.035 0.108 0.411 18 L N 0.877 122.126 121.223 0.042 0.000 2.046 18 L HA -0.135 4.470 4.340 0.086 -0.213 0.208 18 L C 3.290 180.192 176.870 0.054 0.000 1.077 18 L CA 2.732 57.606 54.840 0.056 0.000 0.747 18 L CB -0.375 41.700 42.059 0.027 0.000 0.896 18 L HN -0.528 7.709 8.230 0.011 0.000 0.432 19 S N -0.222 115.500 115.700 0.038 0.000 2.453 19 S HA -0.220 4.266 4.470 0.028 0.000 0.231 19 S C 1.171 175.799 174.600 0.046 0.000 1.005 19 S CA 2.987 61.207 58.200 0.032 0.000 0.949 19 S CB -0.048 63.164 63.200 0.019 0.000 0.774 19 S HN -0.469 7.858 8.310 0.027 0.000 0.510 20 M N -1.421 118.221 119.600 0.070 0.000 2.492 20 M HA -0.058 4.464 4.480 0.070 0.000 0.262 20 M C 0.109 176.469 176.300 0.100 0.000 1.090 20 M CA 0.109 55.465 55.300 0.092 0.000 1.110 20 M CB -0.012 32.664 32.600 0.126 0.000 1.407 20 M HN -0.780 7.393 8.290 0.072 0.161 0.470 21 G N -2.008 106.851 108.800 0.097 0.000 2.143 21 G HA2 -0.292 3.689 3.960 0.035 0.000 0.175 21 G HA3 -0.292 3.685 3.960 0.028 0.000 0.175 21 G C -1.049 173.874 174.900 0.039 0.000 1.004 21 G CA -0.470 44.661 45.100 0.052 0.000 0.671 21 G HN -0.660 7.535 8.290 0.103 0.156 0.512 22 F N 3.301 123.247 119.950 -0.007 0.000 2.405 22 F HA 0.208 4.737 4.527 0.003 0.000 0.355 22 F C -1.894 173.890 175.800 -0.028 0.000 1.121 22 F CA -0.566 57.423 58.000 -0.018 0.000 1.112 22 F CB 1.509 40.480 39.000 -0.049 0.000 1.126 22 F HN -0.488 7.959 8.300 0.246 0.000 0.481 23 S N 4.969 120.738 115.700 0.115 0.000 2.569 23 S HA 0.293 4.829 4.470 0.109 0.000 0.280 23 S C -2.024 172.665 174.600 0.147 0.000 1.111 23 S CA -1.679 56.585 58.200 0.107 0.000 0.887 23 S CB 2.842 66.076 63.200 0.057 0.000 1.095 23 S HN 0.198 8.479 8.310 -0.049 0.000 0.476 24 D N -0.796 119.678 120.400 0.124 0.000 2.481 24 D HA 0.305 5.175 4.640 0.384 0.000 0.244 24 D C -1.053 175.362 176.300 0.193 0.000 1.057 24 D CA -0.505 53.614 54.000 0.198 0.000 0.848 24 D CB 2.166 42.997 40.800 0.052 0.000 1.388 24 D HN 0.068 8.490 8.370 0.087 0.000 0.475 25 E N 2.397 122.749 120.200 0.254 0.000 2.132 25 E HA -0.001 4.415 4.350 0.111 0.000 0.193 25 E C 1.289 177.972 176.600 0.137 0.000 0.951 25 E CA 0.277 56.767 56.400 0.150 0.000 0.843 25 E CB -0.632 29.134 29.700 0.110 0.000 0.807 25 E HN 0.440 9.042 8.360 0.404 0.000 0.467 26 G N -2.437 106.474 108.800 0.184 0.000 2.986 26 G HA2 -0.021 3.998 3.960 0.098 0.000 0.213 26 G HA3 -0.021 4.018 3.960 0.132 0.000 0.213 26 G C -0.407 174.588 174.900 0.158 0.000 1.156 26 G CA -0.541 44.645 45.100 0.142 0.000 0.763 26 G HN 0.209 8.657 8.290 0.263 0.000 0.547 27 G N -0.207 108.713 108.800 0.201 0.000 2.140 27 G HA2 -0.273 4.036 3.960 0.085 0.000 0.211 27 G HA3 -0.273 3.745 3.960 0.097 0.000 0.211 27 G C 0.286 175.280 174.900 0.156 0.000 1.013 27 G CA -0.565 44.614 45.100 0.131 0.000 0.705 27 G HN -0.493 7.897 8.290 0.262 0.057 0.508 28 W N -1.857 119.472 121.300 0.048 0.000 2.519 28 W HA -0.236 4.443 4.660 0.032 0.000 0.266 28 W C -0.429 176.122 176.519 0.054 0.000 1.253 28 W CA 1.634 59.008 57.345 0.048 0.000 1.274 28 W CB -1.033 28.460 29.460 0.056 0.000 1.114 28 W HN -0.683 7.841 8.180 0.573 0.000 0.596 29 L N 1.586 122.446 121.223 -0.604 0.000 1.994 29 L HA -0.340 3.413 4.340 -0.980 0.000 0.208 29 L C 1.646 178.331 176.870 -0.308 0.000 1.071 29 L CA 3.267 57.720 54.840 -0.644 0.000 0.745 29 L CB -0.645 41.143 42.059 -0.451 0.000 0.892 29 L HN -0.279 7.630 8.230 -0.475 0.036 0.431 30 T N -1.995 112.466 114.554 -0.154 0.000 2.881 30 T HA -0.300 4.010 4.350 -0.068 0.000 0.270 30 T C 1.635 176.289 174.700 -0.077 0.000 1.068 30 T CA 3.340 65.395 62.100 -0.076 0.000 1.131 30 T CB -0.353 68.505 68.868 -0.016 0.000 0.871 30 T HN -0.090 8.075 8.240 -0.126 0.000 0.479 31 R N -0.871 119.601 120.500 -0.048 0.000 2.073 31 R HA -0.182 4.146 4.340 -0.021 0.000 0.229 31 R C 2.249 178.520 176.300 -0.047 0.000 1.120 31 R CA 2.104 58.195 56.100 -0.014 0.000 0.967 31 R CB -0.388 29.950 30.300 0.062 0.000 0.862 31 R HN -0.703 7.431 8.270 -0.036 0.114 0.436 32 L N 1.137 122.318 121.223 -0.071 0.000 2.131 32 L HA -0.138 4.194 4.340 -0.013 0.000 0.210 32 L C 2.077 178.839 176.870 -0.179 0.000 1.092 32 L CA 2.902 57.689 54.840 -0.088 0.000 0.759 32 L CB 0.095 42.069 42.059 -0.143 0.000 0.903 32 L HN 0.190 8.290 8.230 -0.091 0.076 0.435 33 L N -4.071 117.003 121.223 -0.248 0.000 2.376 33 L HA -0.116 4.200 4.340 -0.372 -0.199 0.219 33 L C 1.717 178.281 176.870 -0.510 0.000 1.133 33 L CA 1.776 56.380 54.840 -0.393 0.000 0.816 33 L CB -0.751 41.099 42.059 -0.349 0.000 0.933 33 L HN -0.229 7.760 8.230 -0.224 0.107 0.449 34 Q N -3.619 116.002 119.800 -0.298 0.000 2.391 34 Q HA 0.017 4.161 4.340 -0.327 0.000 0.211 34 Q C 1.474 177.378 176.000 -0.160 0.000 0.908 34 Q CA 1.858 57.519 55.803 -0.236 0.000 0.920 34 Q CB 0.339 28.999 28.738 -0.130 0.000 1.056 34 Q HN -0.457 7.500 8.270 -0.209 0.188 0.523 35 T N -4.357 110.121 114.554 -0.127 0.000 3.021 35 T HA 0.022 4.333 4.350 -0.066 0.000 0.245 35 T C 0.922 175.573 174.700 -0.083 0.000 1.028 35 T CA 1.286 63.340 62.100 -0.077 0.000 1.139 35 T CB 0.750 69.598 68.868 -0.033 0.000 0.884 35 T HN -0.750 7.293 8.240 -0.135 0.116 0.457 36 K N 0.247 120.583 120.400 -0.105 0.000 2.397 36 K HA 0.128 4.409 4.320 -0.065 0.000 0.202 36 K C -1.189 175.331 176.600 -0.133 0.000 1.022 36 K CA -0.569 55.663 56.287 -0.092 0.000 1.141 36 K CB 0.512 32.972 32.500 -0.066 0.000 0.857 36 K HN -0.001 8.067 8.250 -0.124 0.107 0.514 37 N N -3.082 115.491 118.700 -0.212 0.000 6.841 37 N HA -0.384 4.190 4.740 -0.419 -0.085 0.420 37 N C -0.313 174.996 175.510 -0.334 0.000 0.944 37 N CA 1.244 54.122 53.050 -0.286 0.000 1.444 37 N CB -0.325 38.089 38.487 -0.121 0.000 0.807 37 N HN -0.376 7.792 8.380 -0.221 0.080 0.332 38 Y N -2.360 117.901 120.300 -0.066 0.000 2.547 38 Y HA -0.122 4.362 4.550 -0.110 0.000 0.325 38 Y C -0.512 175.341 175.900 -0.079 0.000 1.165 38 Y CA -0.528 57.522 58.100 -0.084 0.000 1.300 38 Y CB -0.957 37.461 38.460 -0.070 0.000 1.126 38 Y HN 0.172 8.397 8.280 -0.091 0.000 0.513 39 D N 1.564 121.973 120.400 0.015 0.000 2.383 39 D HA 0.071 4.725 4.640 0.022 0.000 0.245 39 D C 0.020 176.304 176.300 -0.026 0.000 1.263 39 D CA 0.980 54.981 54.000 0.001 0.000 0.936 39 D CB -0.051 40.742 40.800 -0.012 0.000 1.053 39 D HN -0.433 7.788 8.370 -0.039 0.126 0.507 40 I N 4.100 124.658 120.570 -0.019 0.000 2.208 40 I HA -0.405 3.713 4.170 -0.086 0.000 0.245 40 I C 1.951 178.056 176.117 -0.020 0.000 1.097 40 I CA 3.015 64.291 61.300 -0.041 0.000 1.363 40 I CB -0.052 37.934 38.000 -0.024 0.000 1.051 40 I HN -0.429 7.781 8.210 0.001 0.000 0.413 41 G N -2.798 106.000 108.800 -0.003 0.000 2.448 41 G HA2 -0.282 3.689 3.960 0.018 0.000 0.219 41 G HA3 -0.282 3.684 3.960 0.010 0.000 0.219 41 G C -0.098 174.808 174.900 0.009 0.000 1.127 41 G CA 1.442 46.547 45.100 0.009 0.000 0.766 41 G HN 0.400 8.677 8.290 -0.002 0.011 0.552 42 A N 0.873 123.691 122.820 -0.004 0.000 1.924 42 A HA 0.090 4.415 4.320 0.009 0.000 0.211 42 A C 1.619 179.203 177.584 -0.001 0.000 1.198 42 A CA 1.736 53.772 52.037 -0.001 0.000 0.657 42 A CB 0.069 19.063 19.000 -0.012 0.000 0.852 42 A HN -0.549 7.440 8.150 -0.013 0.153 0.454 43 A N -0.155 122.644 122.820 -0.035 0.000 1.933 43 A HA -0.198 4.102 4.320 -0.034 0.000 0.218 43 A C 1.718 179.312 177.584 0.016 0.000 1.175 43 A CA 2.666 54.666 52.037 -0.062 0.000 0.628 43 A CB -0.373 18.504 19.000 -0.205 0.000 0.814 43 A HN 0.085 8.205 8.150 -0.051 0.000 0.444 44 L N -3.248 117.997 121.223 0.036 0.000 2.131 44 L HA -0.312 4.168 4.340 0.233 0.000 0.210 44 L C 1.491 178.447 176.870 0.144 0.000 1.092 44 L CA 2.926 57.848 54.840 0.136 0.000 0.759 44 L CB -0.027 42.098 42.059 0.111 0.000 0.903 44 L HN -0.145 8.085 8.230 -0.000 0.000 0.435 45 D N -4.758 115.695 120.400 0.088 0.000 2.234 45 D HA -0.187 4.495 4.640 0.069 0.000 0.205 45 D C 2.486 178.834 176.300 0.080 0.000 0.962 45 D CA 2.409 56.452 54.000 0.071 0.000 0.855 45 D CB 0.264 41.090 40.800 0.043 0.000 0.951 45 D HN -0.647 7.647 8.370 0.062 0.114 0.500 46 T N 2.202 116.817 114.554 0.100 0.000 2.803 46 T HA -0.290 4.111 4.350 0.084 0.000 0.269 46 T C 0.911 175.704 174.700 0.156 0.000 1.052 46 T CA 3.256 65.427 62.100 0.118 0.000 1.136 46 T CB 0.094 69.043 68.868 0.135 0.000 0.864 46 T HN -0.346 7.805 8.240 0.094 0.145 0.467 47 I N -6.948 113.751 120.570 0.214 0.000 3.976 47 I HA 0.370 4.658 4.170 0.197 0.000 0.337 47 I C 0.031 176.222 176.117 0.125 0.000 1.359 47 I CA -1.148 60.300 61.300 0.247 0.000 1.098 47 I CB 0.276 38.533 38.000 0.428 0.000 1.027 47 I HN -0.773 7.552 8.210 0.230 0.023 0.394 48 Q N -1.375 118.457 119.800 0.052 0.000 2.858 48 Q HA -0.472 3.853 4.340 -0.025 0.000 0.191 48 Q C -0.598 175.372 176.000 -0.049 0.000 2.796 48 Q CA 3.305 59.069 55.803 -0.066 0.000 0.359 48 Q CB -1.422 27.184 28.738 -0.219 0.000 0.330 48 Q HN -0.026 8.088 8.270 0.087 0.208 0.511 49 Y N 1.605 121.945 120.300 0.066 0.000 2.853 49 Y HA -0.323 4.251 4.550 0.041 0.000 0.365 49 Y C -0.543 175.411 175.900 0.090 0.000 1.310 49 Y CA 1.441 59.578 58.100 0.061 0.000 1.703 49 Y CB -1.368 37.117 38.460 0.042 0.000 1.238 49 Y HN -0.005 8.156 8.280 -0.011 0.113 0.510 50 S N 3.078 118.891 115.700 0.188 0.000 2.564 50 S HA 0.004 4.573 4.470 0.165 0.000 0.231 50 S C 0.715 175.403 174.600 0.147 0.000 1.067 50 S CA 0.723 59.013 58.200 0.149 0.000 0.908 50 S CB 0.996 64.252 63.200 0.094 0.000 0.809 50 S HN 0.235 8.630 8.310 0.140 0.000 0.491 51 K N -0.205 120.291 120.400 0.161 0.000 2.354 51 K HA 0.069 4.467 4.320 0.130 0.000 0.210 51 K C -0.317 176.435 176.600 0.252 0.000 1.184 51 K CA 0.798 57.181 56.287 0.160 0.000 0.880 51 K CB 0.398 32.972 32.500 0.123 0.000 1.328 51 K HN 0.062 8.411 8.250 0.165 0.000 0.466 52 H N 0.000 119.154 119.070 0.141 0.000 2.539 52 H HA 0.000 4.637 4.556 0.134 0.000 0.296 52 H CA 0.000 56.142 56.048 0.157 0.000 1.023 52 H CB 0.000 29.816 29.762 0.089 0.000 1.292 52 H HN 0.000 8.437 8.280 0.262 0.000 0.496