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 1m90_1_V DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.276 176.300 -0.040 0.000 0.893 4 R CA 0.000 56.060 56.100 -0.067 0.000 0.921 4 R CB 0.000 30.238 30.300 -0.103 0.000 0.687 5 E N 0.910 121.077 120.200 -0.055 0.000 2.248 5 E HA 0.233 4.583 4.350 -0.000 0.000 0.267 5 E C -1.083 175.513 176.600 -0.006 0.000 0.877 5 E CA -0.658 55.730 56.400 -0.020 0.000 0.759 5 E CB 1.962 31.645 29.700 -0.028 0.000 1.182 5 E HN 0.581 nan 8.360 nan 0.000 0.418 6 C N 5.084 124.407 119.300 0.039 0.000 2.648 6 C HA 0.040 4.500 4.460 -0.000 0.000 0.406 6 C C 1.009 176.018 174.990 0.031 0.000 1.406 6 C CA -0.267 58.793 59.018 0.070 0.000 1.610 6 C CB -0.894 26.932 27.740 0.143 0.000 2.451 6 C HN 0.736 nan 8.230 nan 0.000 0.608 7 D N 3.045 123.439 120.400 -0.011 0.000 2.403 7 D HA -0.082 4.558 4.640 -0.000 0.000 0.227 7 D C 0.792 177.091 176.300 -0.002 0.000 0.995 7 D CA 1.283 55.262 54.000 -0.036 0.000 0.928 7 D CB 0.096 40.861 40.800 -0.060 0.000 0.887 7 D HN 0.903 nan 8.370 nan 0.000 0.529 8 Y N -0.016 120.231 120.300 -0.088 0.000 2.687 8 Y HA -0.038 4.512 4.550 -0.000 0.000 0.246 8 Y C 2.445 178.330 175.900 -0.025 0.000 1.061 8 Y CA 0.667 58.757 58.100 -0.016 0.000 1.400 8 Y CB -0.471 38.069 38.460 0.132 0.000 1.325 8 Y HN 0.117 nan 8.280 nan 0.000 0.498 9 C N -0.307 119.063 119.300 0.117 0.000 2.485 9 C HA 0.506 4.966 4.460 -0.000 0.000 0.278 9 C C 2.051 177.001 174.990 -0.067 0.000 1.356 9 C CA 0.793 59.776 59.018 -0.059 0.000 1.747 9 C CB -0.277 27.535 27.740 0.120 0.000 2.001 9 C HN 0.985 nan 8.230 nan 0.000 0.501 10 G N 0.582 109.382 108.800 0.000 0.000 2.232 10 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.226 10 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.226 10 G C 0.315 175.225 174.900 0.016 0.000 0.996 10 G CA 0.702 45.794 45.100 -0.014 0.000 0.626 10 G HN 1.158 nan 8.290 nan 0.000 0.509 11 T N 0.077 114.661 114.554 0.050 0.000 2.802 11 T HA 0.441 4.791 4.350 -0.000 0.000 0.305 11 T C -0.076 174.656 174.700 0.053 0.000 1.053 11 T CA 0.174 62.309 62.100 0.058 0.000 1.058 11 T CB 1.246 70.169 68.868 0.091 0.000 0.988 11 T HN 0.149 nan 8.240 nan 0.000 0.539 12 D N 1.027 121.452 120.400 0.043 0.000 2.390 12 D HA 0.193 4.833 4.640 -0.000 0.000 0.249 12 D C 0.255 176.585 176.300 0.050 0.000 1.144 12 D CA 0.045 54.066 54.000 0.034 0.000 0.880 12 D CB 0.689 41.504 40.800 0.025 0.000 1.182 12 D HN 0.498 nan 8.370 nan 0.000 0.451 13 I N 2.285 122.884 120.570 0.049 0.000 2.363 13 I HA -0.040 4.130 4.170 -0.000 0.000 0.292 13 I C 0.871 177.020 176.117 0.052 0.000 1.075 13 I CA -0.464 60.875 61.300 0.066 0.000 1.333 13 I CB 0.487 38.534 38.000 0.078 0.000 1.415 13 I HN 0.239 nan 8.210 nan 0.000 0.502 14 E N 10.944 131.176 120.200 0.054 0.000 2.585 14 E HA 0.033 4.383 4.350 -0.000 0.000 0.252 14 E C -2.142 174.484 176.600 0.043 0.000 0.981 14 E CA -1.108 55.318 56.400 0.043 0.000 0.943 14 E CB 0.359 30.084 29.700 0.042 0.000 0.923 14 E HN 0.230 nan 8.360 nan 0.000 0.486 15 P HA 0.050 nan 4.420 nan 0.000 0.266 15 P C 0.343 177.665 177.300 0.036 0.000 1.193 15 P CA 0.880 64.001 63.100 0.034 0.000 0.770 15 P CB 0.564 32.279 31.700 0.025 0.000 0.836 16 G N 0.628 109.452 108.800 0.039 0.000 2.225 16 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.264 16 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.264 16 G C -0.073 174.852 174.900 0.042 0.000 1.060 16 G CA 0.270 45.392 45.100 0.037 0.000 0.833 16 G HN 0.786 nan 8.290 nan 0.000 0.498 17 T N -1.482 113.105 114.554 0.054 0.000 2.802 17 T HA 0.876 5.226 4.350 -0.000 0.000 0.311 17 T C 0.446 175.196 174.700 0.083 0.000 1.405 17 T CA 0.816 62.952 62.100 0.060 0.000 1.016 17 T CB 1.782 70.683 68.868 0.056 0.000 1.352 17 T HN 2.212 nan 8.240 nan 0.000 0.498 18 G N 0.892 109.746 108.800 0.088 0.000 2.746 18 G HA2 0.140 4.100 3.960 -0.000 0.000 0.685 18 G HA3 0.140 4.100 3.960 -0.000 0.000 0.685 18 G C -0.708 174.264 174.900 0.121 0.000 1.350 18 G CA -0.416 44.757 45.100 0.123 0.000 0.837 18 G HN 0.906 nan 8.290 nan 0.000 0.564 19 T N 0.762 115.413 114.554 0.161 0.000 2.907 19 T HA 0.705 5.055 4.350 -0.000 0.000 0.292 19 T C 0.067 174.868 174.700 0.168 0.000 1.043 19 T CA -0.372 61.814 62.100 0.144 0.000 1.003 19 T CB 1.802 70.744 68.868 0.124 0.000 1.084 19 T HN 0.830 nan 8.240 nan 0.000 0.483 20 M N 3.452 123.093 119.600 0.069 0.000 2.134 20 M HA 0.561 5.041 4.480 -0.000 0.000 0.310 20 M C -1.817 174.525 176.300 0.070 0.000 0.966 20 M CA -0.920 54.338 55.300 -0.070 0.000 0.922 20 M CB 0.833 33.244 32.600 -0.315 0.000 1.537 20 M HN 0.658 nan 8.290 nan 0.000 0.424 21 F N 6.255 126.206 119.950 0.002 0.000 2.391 21 F HA 0.516 5.043 4.527 -0.000 0.000 0.359 21 F C -1.189 174.545 175.800 -0.110 0.000 1.122 21 F CA -0.565 57.419 58.000 -0.025 0.000 1.120 21 F CB 0.891 39.931 39.000 0.068 0.000 1.142 21 F HN 0.259 nan 8.300 nan 0.000 0.483 22 V N 7.111 126.582 119.914 -0.738 0.000 2.432 22 V HA 0.164 4.284 4.120 -0.000 0.000 0.271 22 V C 0.604 176.120 176.094 -0.962 0.000 1.046 22 V CA -0.600 61.351 62.300 -0.582 0.000 0.945 22 V CB 0.166 31.796 31.823 -0.321 0.000 0.992 22 V HN 0.694 nan 8.190 nan 0.000 0.471 23 H N 3.264 122.017 119.070 -0.529 0.000 2.660 23 H HA 0.125 4.681 4.556 -0.000 0.000 0.374 23 H C 1.104 176.317 175.328 -0.191 0.000 1.291 23 H CA -0.109 55.747 56.048 -0.320 0.000 1.437 23 H CB 1.369 31.111 29.762 -0.034 0.000 1.509 23 H HN 0.561 nan 8.280 nan 0.000 0.614 24 K N 0.568 121.005 120.400 0.061 0.000 2.032 24 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 24 K C 1.279 177.895 176.600 0.026 0.000 1.048 24 K CA 2.197 58.502 56.287 0.030 0.000 0.927 24 K CB -0.172 32.367 32.500 0.065 0.000 0.712 24 K HN 0.639 nan 8.250 nan 0.000 0.441 25 D N -1.748 118.682 120.400 0.050 0.000 2.310 25 D HA -0.045 4.595 4.640 -0.000 0.000 0.212 25 D C 1.211 177.517 176.300 0.011 0.000 0.965 25 D CA 1.303 55.318 54.000 0.024 0.000 0.879 25 D CB 0.158 40.968 40.800 0.017 0.000 0.921 25 D HN 0.521 nan 8.370 nan 0.000 0.510 26 G N -0.713 108.096 108.800 0.015 0.000 2.284 26 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.201 26 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.201 26 G C 0.565 175.473 174.900 0.014 0.000 0.998 26 G CA 0.170 45.269 45.100 -0.002 0.000 0.651 26 G HN 0.764 nan 8.290 nan 0.000 0.489 27 A N 0.065 122.902 122.820 0.028 0.000 2.536 27 A HA 0.585 4.905 4.320 -0.000 0.000 0.234 27 A C 0.584 178.258 177.584 0.150 0.000 1.076 27 A CA 1.752 53.801 52.037 0.020 0.000 0.769 27 A CB 0.242 19.153 19.000 -0.149 0.000 1.020 27 A HN 0.861 nan 8.150 nan 0.000 0.508 28 T N 0.683 115.320 114.554 0.137 0.000 2.893 28 T HA 0.654 5.004 4.350 -0.000 0.000 0.291 28 T C -0.735 174.071 174.700 0.177 0.000 1.028 28 T CA -0.198 61.985 62.100 0.138 0.000 0.995 28 T CB 1.593 70.493 68.868 0.053 0.000 1.051 28 T HN 0.646 nan 8.240 nan 0.000 0.470 29 T N 2.910 117.540 114.554 0.126 0.000 2.965 29 T HA 0.334 4.684 4.350 -0.000 0.000 0.306 29 T C -1.044 173.541 174.700 -0.192 0.000 0.991 29 T CA -0.674 61.441 62.100 0.025 0.000 1.001 29 T CB 0.318 69.252 68.868 0.111 0.000 0.984 29 T HN 0.504 nan 8.240 nan 0.000 0.446 30 H N 1.934 120.909 119.070 -0.157 0.000 2.580 30 H HA 0.540 5.096 4.556 -0.000 0.000 0.322 30 H C -0.642 174.560 175.328 -0.210 0.000 1.082 30 H CA -0.230 55.771 56.048 -0.078 0.000 1.383 30 H CB 0.332 30.085 29.762 -0.014 0.000 1.450 30 H HN 0.458 nan 8.280 nan 0.000 0.505 31 F N 0.810 120.860 119.950 0.168 0.000 2.495 31 F HA 0.190 4.717 4.527 -0.000 0.000 0.327 31 F C 1.067 176.936 175.800 0.115 0.000 1.103 31 F CA -0.895 57.180 58.000 0.125 0.000 0.949 31 F CB 1.304 40.333 39.000 0.048 0.000 1.142 31 F HN 0.723 nan 8.300 nan 0.000 0.457 32 C N -0.995 118.491 119.300 0.309 0.000 2.495 32 C HA 0.414 4.874 4.460 -0.000 0.000 0.275 32 C C 0.749 175.840 174.990 0.168 0.000 1.392 32 C CA 0.361 59.503 59.018 0.206 0.000 1.766 32 C CB -1.534 26.314 27.740 0.181 0.000 1.933 32 C HN 0.743 nan 8.230 nan 0.000 0.519 33 S N -0.167 115.640 115.700 0.177 0.000 2.672 33 S HA 0.492 4.962 4.470 -0.000 0.000 0.271 33 S C 0.474 175.079 174.600 0.009 0.000 1.171 33 S CA 0.374 58.626 58.200 0.087 0.000 0.817 33 S CB 0.876 64.125 63.200 0.081 0.000 1.150 33 S HN 0.720 nan 8.310 nan 0.000 0.478 34 S N 0.905 116.578 115.700 -0.044 0.000 2.371 34 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 34 S C 1.756 176.277 174.600 -0.131 0.000 1.029 34 S CA 1.103 59.232 58.200 -0.119 0.000 0.978 34 S CB -0.873 62.269 63.200 -0.096 0.000 0.833 34 S HN 0.811 nan 8.310 nan 0.000 0.466 35 K N 0.580 120.936 120.400 -0.073 0.000 2.059 35 K HA -0.192 4.128 4.320 -0.000 0.000 0.212 35 K C 2.148 178.744 176.600 -0.007 0.000 1.050 35 K CA 1.997 58.245 56.287 -0.065 0.000 0.927 35 K CB -0.674 31.774 32.500 -0.087 0.000 0.714 35 K HN 0.529 nan 8.250 nan 0.000 0.447 36 C N 0.953 120.287 119.300 0.057 0.000 2.462 36 C HA -0.031 4.429 4.460 -0.000 0.000 0.278 36 C C 2.319 177.066 174.990 -0.404 0.000 1.253 36 C CA 0.869 59.901 59.018 0.023 0.000 1.713 36 C CB -0.809 27.117 27.740 0.311 0.000 2.049 36 C HN 0.595 nan 8.230 nan 0.000 0.477 37 E N 1.087 120.938 120.200 -0.581 0.000 2.065 37 E HA -0.247 4.103 4.350 -0.000 0.000 0.201 37 E C 1.824 178.056 176.600 -0.614 0.000 1.016 37 E CA 1.475 57.203 56.400 -1.121 0.000 0.818 37 E CB -0.350 28.732 29.700 -1.030 0.000 0.749 37 E HN 0.605 nan 8.360 nan 0.000 0.453 38 N N 0.784 119.257 118.700 -0.377 0.000 2.120 38 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 38 N C 1.556 176.968 175.510 -0.163 0.000 1.024 38 N CA 1.161 54.069 53.050 -0.236 0.000 0.852 38 N CB -0.437 37.953 38.487 -0.160 0.000 1.003 38 N HN 0.154 nan 8.380 nan 0.000 0.424 39 N N 0.873 119.501 118.700 -0.120 0.000 2.223 39 N HA -0.047 4.693 4.740 -0.000 0.000 0.185 39 N C 1.683 177.180 175.510 -0.020 0.000 1.016 39 N CA 1.147 54.210 53.050 0.022 0.000 0.863 39 N CB -0.147 38.495 38.487 0.260 0.000 0.983 39 N HN 0.248 nan 8.380 nan 0.000 0.429 40 A N 0.882 123.548 122.820 -0.257 0.000 1.855 40 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 40 A C 1.649 179.201 177.584 -0.053 0.000 1.191 40 A CA 1.487 53.444 52.037 -0.134 0.000 0.613 40 A CB -0.502 18.370 19.000 -0.214 0.000 0.829 40 A HN 0.153 nan 8.150 nan 0.000 0.442 41 D N 0.043 120.352 120.400 -0.152 0.000 2.265 41 D HA -0.104 4.536 4.640 -0.000 0.000 0.208 41 D C 1.584 177.852 176.300 -0.054 0.000 0.977 41 D CA 0.825 54.750 54.000 -0.125 0.000 0.871 41 D CB -0.201 40.489 40.800 -0.184 0.000 0.925 41 D HN 0.455 nan 8.370 nan 0.000 0.485 42 L N -0.495 120.711 121.223 -0.028 0.000 2.610 42 L HA 0.083 4.423 4.340 -0.000 0.000 0.232 42 L C 1.602 178.493 176.870 0.035 0.000 1.149 42 L CA 0.439 55.282 54.840 0.006 0.000 0.872 42 L CB -0.129 41.943 42.059 0.022 0.000 0.992 42 L HN 0.096 nan 8.230 nan 0.000 0.447 43 G N 0.531 109.361 108.800 0.050 0.000 2.159 43 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.256 43 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.256 43 G C 0.306 175.266 174.900 0.099 0.000 0.977 43 G CA -0.202 44.941 45.100 0.072 0.000 0.652 43 G HN 0.355 nan 8.290 nan 0.000 0.531 44 R N 0.660 121.239 120.500 0.132 0.000 2.490 44 R HA 0.493 4.833 4.340 -0.000 0.000 0.278 44 R C 0.021 176.443 176.300 0.203 0.000 1.069 44 R CA -0.194 55.998 56.100 0.153 0.000 1.080 44 R CB 0.712 31.122 30.300 0.184 0.000 1.030 44 R HN 0.472 nan 8.270 nan 0.000 0.491 45 E N 1.364 121.620 120.200 0.095 0.000 2.156 45 E HA 0.177 4.527 4.350 -0.000 0.000 0.279 45 E C 0.380 176.883 176.600 -0.163 0.000 0.965 45 E CA -0.381 56.019 56.400 0.001 0.000 0.789 45 E CB 1.706 31.392 29.700 -0.024 0.000 1.098 45 E HN 0.702 nan 8.360 nan 0.000 0.397 46 A N 4.373 126.901 122.820 -0.487 0.000 2.009 46 A HA -0.298 4.022 4.320 -0.000 0.000 0.222 46 A C 1.872 179.205 177.584 -0.419 0.000 1.175 46 A CA 1.554 53.175 52.037 -0.695 0.000 0.651 46 A CB -0.426 17.941 19.000 -1.054 0.000 0.815 46 A HN 0.612 nan 8.150 nan 0.000 0.459 47 R N -0.313 120.018 120.500 -0.283 0.000 2.152 47 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 47 R C 0.698 176.902 176.300 -0.159 0.000 1.117 47 R CA 1.255 57.237 56.100 -0.197 0.000 0.981 47 R CB -0.424 29.795 30.300 -0.136 0.000 0.870 47 R HN 0.568 nan 8.270 nan 0.000 0.451 48 N N 0.587 119.203 118.700 -0.140 0.000 2.336 48 N HA 0.078 4.818 4.740 -0.000 0.000 0.189 48 N C -0.016 175.439 175.510 -0.091 0.000 1.113 48 N CA 0.349 53.347 53.050 -0.086 0.000 0.858 48 N CB 0.607 39.071 38.487 -0.039 0.000 0.970 48 N HN 0.151 nan 8.380 nan 0.000 0.471 49 L N 1.385 122.489 121.223 -0.199 0.000 2.277 49 L HA 0.258 4.598 4.340 -0.000 0.000 0.284 49 L C 1.217 177.860 176.870 -0.378 0.000 1.028 49 L CA -0.268 54.409 54.840 -0.271 0.000 0.835 49 L CB 1.455 43.219 42.059 -0.492 0.000 1.215 49 L HN -0.093 nan 8.230 nan 0.000 0.425 50 E N 3.407 123.530 120.200 -0.129 0.000 2.273 50 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 50 E C 1.358 177.941 176.600 -0.028 0.000 1.002 50 E CA 1.511 57.877 56.400 -0.057 0.000 0.828 50 E CB 0.100 29.827 29.700 0.046 0.000 0.747 50 E HN 0.773 nan 8.360 nan 0.000 0.491 51 W N 0.647 121.959 121.300 0.019 0.000 2.770 51 W HA 0.131 4.791 4.660 -0.000 0.000 0.256 51 W C 0.141 176.676 176.519 0.025 0.000 1.291 51 W CA 0.049 57.408 57.345 0.024 0.000 1.396 51 W CB -0.810 28.670 29.460 0.033 0.000 1.114 51 W HN -0.285 nan 8.180 nan 0.000 0.637 52 T N 3.317 117.498 114.554 -0.623 0.000 2.870 52 T HA -0.029 4.321 4.350 -0.000 0.000 0.300 52 T C 0.732 175.294 174.700 -0.230 0.000 0.989 52 T CA 0.167 61.941 62.100 -0.543 0.000 1.139 52 T CB 1.267 69.680 68.868 -0.759 0.000 0.920 52 T HN -0.114 nan 8.240 nan 0.000 0.537 53 D N 2.481 122.811 120.400 -0.118 0.000 2.158 53 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 53 D C 2.137 178.375 176.300 -0.103 0.000 0.995 53 D CA 1.375 55.335 54.000 -0.067 0.000 0.846 53 D CB -0.163 40.621 40.800 -0.025 0.000 0.941 53 D HN 0.517 nan 8.370 nan 0.000 0.456 54 T N 0.331 114.793 114.554 -0.154 0.000 2.580 54 T HA -0.221 4.129 4.350 -0.000 0.000 0.265 54 T C 1.978 176.589 174.700 -0.149 0.000 1.063 54 T CA 2.126 64.130 62.100 -0.160 0.000 1.170 54 T CB -0.579 68.153 68.868 -0.227 0.000 0.863 54 T HN 0.231 nan 8.240 nan 0.000 0.418 55 A N 1.927 124.631 122.820 -0.193 0.000 1.948 55 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 55 A C 1.634 179.156 177.584 -0.104 0.000 1.177 55 A CA 1.276 53.219 52.037 -0.156 0.000 0.636 55 A CB -0.485 18.398 19.000 -0.195 0.000 0.815 55 A HN 0.447 nan 8.150 nan 0.000 0.449 56 R N 0.000 120.443 120.500 -0.094 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.068 56.100 -0.054 0.000 0.000 56 R CB 0.000 30.279 30.300 -0.035 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000