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 3ccj_1_U 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 0.000 176.286 176.300 -0.023 0.000 0.893 4 R CA 0.000 56.082 56.100 -0.031 0.000 0.921 4 R CB 0.000 30.243 30.300 -0.094 0.000 0.687 5 E N 0.332 120.505 120.200 -0.044 0.000 2.363 5 E HA 0.243 4.593 4.350 -0.000 0.000 0.281 5 E C -1.710 174.883 176.600 -0.013 0.000 0.953 5 E CA -0.628 55.761 56.400 -0.018 0.000 0.778 5 E CB 2.129 31.812 29.700 -0.027 0.000 1.220 5 E HN 0.550 nan 8.360 nan 0.000 0.431 6 C N 4.123 123.447 119.300 0.040 0.000 2.633 6 C HA 0.131 4.591 4.460 -0.000 0.000 0.415 6 C C 0.648 175.662 174.990 0.039 0.000 1.393 6 C CA 0.022 59.085 59.018 0.076 0.000 1.700 6 C CB -0.740 27.081 27.740 0.134 0.000 2.541 6 C HN 0.738 nan 8.230 nan 0.000 0.603 7 D N 2.882 123.294 120.400 0.021 0.000 2.352 7 D HA 0.063 4.703 4.640 -0.000 0.000 0.232 7 D C 0.621 176.923 176.300 0.003 0.000 1.055 7 D CA 0.832 54.824 54.000 -0.013 0.000 0.891 7 D CB 0.008 40.804 40.800 -0.007 0.000 0.897 7 D HN 0.853 nan 8.370 nan 0.000 0.529 8 Y N -0.192 120.055 120.300 -0.088 0.000 2.893 8 Y HA -0.005 4.545 4.550 -0.000 0.000 0.195 8 Y C 2.323 178.216 175.900 -0.012 0.000 0.964 8 Y CA 0.503 58.582 58.100 -0.035 0.000 1.596 8 Y CB -0.505 37.989 38.460 0.056 0.000 1.247 8 Y HN 0.124 nan 8.280 nan 0.000 0.464 9 C N 0.171 119.614 119.300 0.239 0.000 2.466 9 C HA 0.418 4.878 4.460 -0.000 0.000 0.278 9 C C 1.887 176.888 174.990 0.020 0.000 1.288 9 C CA 0.855 59.928 59.018 0.091 0.000 1.722 9 C CB -0.645 27.235 27.740 0.235 0.000 2.017 9 C HN 1.100 nan 8.230 nan 0.000 0.488 10 G N 0.555 109.388 108.800 0.055 0.000 2.159 10 G HA2 -0.053 3.906 3.960 -0.000 0.000 0.170 10 G HA3 -0.053 3.906 3.960 -0.000 0.000 0.170 10 G C 0.049 174.973 174.900 0.039 0.000 1.007 10 G CA 0.409 45.522 45.100 0.023 0.000 0.672 10 G HN 1.154 nan 8.290 nan 0.000 0.507 11 T N -1.105 113.492 114.554 0.072 0.000 2.918 11 T HA 0.434 4.784 4.350 -0.000 0.000 0.302 11 T C 0.019 174.750 174.700 0.052 0.000 1.045 11 T CA 0.278 62.419 62.100 0.069 0.000 1.114 11 T CB 1.395 70.320 68.868 0.095 0.000 0.965 11 T HN 0.090 nan 8.240 nan 0.000 0.540 12 D N 2.375 122.799 120.400 0.040 0.000 2.541 12 D HA 0.227 4.867 4.640 -0.000 0.000 0.231 12 D C 0.446 176.768 176.300 0.037 0.000 1.163 12 D CA -0.027 53.991 54.000 0.029 0.000 1.077 12 D CB -0.632 40.181 40.800 0.022 0.000 1.110 12 D HN 0.536 nan 8.370 nan 0.000 0.499 13 I N 1.573 122.170 120.570 0.044 0.000 3.163 13 I HA -0.227 3.943 4.170 -0.000 0.000 0.332 13 I C 1.097 177.242 176.117 0.047 0.000 1.205 13 I CA 0.722 62.056 61.300 0.057 0.000 1.473 13 I CB 0.357 38.399 38.000 0.069 0.000 1.300 13 I HN 0.316 nan 8.210 nan 0.000 0.532 14 E N 10.418 130.649 120.200 0.052 0.000 2.259 14 E HA 0.243 4.593 4.350 -0.000 0.000 0.281 14 E C -2.265 174.362 176.600 0.044 0.000 1.037 14 E CA -1.936 54.489 56.400 0.042 0.000 0.854 14 E CB 0.711 30.435 29.700 0.040 0.000 1.051 14 E HN 0.159 nan 8.360 nan 0.000 0.409 15 P HA 0.137 nan 4.420 nan 0.000 0.271 15 P C 0.328 177.649 177.300 0.035 0.000 1.233 15 P CA 0.559 63.681 63.100 0.036 0.000 0.764 15 P CB 0.815 32.531 31.700 0.027 0.000 0.825 16 G N 2.231 111.055 108.800 0.040 0.000 2.144 16 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 16 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 16 G C -0.131 174.791 174.900 0.036 0.000 0.988 16 G CA -0.102 45.019 45.100 0.034 0.000 0.659 16 G HN 0.676 nan 8.290 nan 0.000 0.522 17 T N -0.302 114.279 114.554 0.046 0.000 3.050 17 T HA 0.782 5.132 4.350 -0.000 0.000 0.310 17 T C 0.256 174.996 174.700 0.067 0.000 0.978 17 T CA 0.329 62.458 62.100 0.048 0.000 1.013 17 T CB 1.769 70.663 68.868 0.044 0.000 1.000 17 T HN 1.937 nan 8.240 nan 0.000 0.447 18 G N 1.517 110.357 108.800 0.067 0.000 2.341 18 G HA2 0.486 4.446 3.960 -0.000 0.000 0.293 18 G HA3 0.486 4.446 3.960 -0.000 0.000 0.293 18 G C -1.560 173.389 174.900 0.082 0.000 1.298 18 G CA -0.740 44.417 45.100 0.094 0.000 0.868 18 G HN 0.675 nan 8.290 nan 0.000 0.540 19 T N 0.614 115.236 114.554 0.114 0.000 3.071 19 T HA 0.587 4.937 4.350 -0.000 0.000 0.311 19 T C -0.376 174.367 174.700 0.071 0.000 1.042 19 T CA -0.399 61.760 62.100 0.098 0.000 1.028 19 T CB 1.536 70.467 68.868 0.105 0.000 1.068 19 T HN 0.795 nan 8.240 nan 0.000 0.451 20 M N 4.316 123.871 119.600 -0.075 0.000 2.268 20 M HA 0.721 5.201 4.480 -0.000 0.000 0.344 20 M C -1.825 174.485 176.300 0.016 0.000 1.106 20 M CA -0.776 54.312 55.300 -0.352 0.000 1.010 20 M CB 0.896 33.160 32.600 -0.560 0.000 1.649 20 M HN 0.588 nan 8.290 nan 0.000 0.443 21 F N 5.402 125.270 119.950 -0.137 0.000 2.467 21 F HA 0.634 5.161 4.527 -0.000 0.000 0.336 21 F C -1.210 174.364 175.800 -0.377 0.000 1.123 21 F CA -0.788 57.159 58.000 -0.088 0.000 0.964 21 F CB 1.343 40.492 39.000 0.249 0.000 1.136 21 F HN 0.333 nan 8.300 nan 0.000 0.447 22 V N 5.642 124.931 119.914 -1.041 0.000 2.837 22 V HA 0.469 4.589 4.120 -0.000 0.000 0.310 22 V C -0.054 175.043 176.094 -1.661 0.000 1.059 22 V CA -0.688 60.977 62.300 -1.057 0.000 1.004 22 V CB 1.557 33.093 31.823 -0.479 0.000 1.045 22 V HN 0.727 nan 8.190 nan 0.000 0.465 23 H N 1.301 120.059 119.070 -0.519 0.000 2.869 23 H HA 0.419 4.975 4.556 -0.000 0.000 0.342 23 H C 0.534 175.758 175.328 -0.173 0.000 1.250 23 H CA -0.966 54.859 56.048 -0.371 0.000 1.217 23 H CB 1.435 31.081 29.762 -0.194 0.000 1.917 23 H HN 0.407 nan 8.280 nan 0.000 0.586 24 K N 0.993 121.427 120.400 0.057 0.000 2.044 24 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 24 K C 1.288 177.902 176.600 0.023 0.000 1.049 24 K CA 2.315 58.621 56.287 0.033 0.000 0.927 24 K CB -0.539 31.991 32.500 0.050 0.000 0.713 24 K HN 0.660 nan 8.250 nan 0.000 0.443 25 D N -1.995 118.430 120.400 0.043 0.000 2.097 25 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 25 D C 1.257 177.570 176.300 0.021 0.000 0.989 25 D CA 1.585 55.603 54.000 0.029 0.000 0.827 25 D CB -0.226 40.590 40.800 0.027 0.000 0.966 25 D HN 0.440 nan 8.370 nan 0.000 0.456 26 G N 0.582 109.400 108.800 0.029 0.000 2.173 26 G HA2 0.074 4.034 3.960 -0.000 0.000 0.142 26 G HA3 0.074 4.034 3.960 -0.000 0.000 0.142 26 G C 0.365 175.272 174.900 0.011 0.000 1.019 26 G CA 0.272 45.363 45.100 -0.015 0.000 0.699 26 G HN 0.724 nan 8.290 nan 0.000 0.495 27 A N -0.367 122.540 122.820 0.144 0.000 2.262 27 A HA 0.807 5.127 4.320 -0.000 0.000 0.273 27 A C 0.541 178.198 177.584 0.121 0.000 1.202 27 A CA 0.902 53.060 52.037 0.202 0.000 0.811 27 A CB 0.564 19.707 19.000 0.237 0.000 1.159 27 A HN 0.813 nan 8.150 nan 0.000 0.505 28 T N 0.992 115.638 114.554 0.153 0.000 3.038 28 T HA 0.432 4.782 4.350 -0.000 0.000 0.344 28 T C -0.912 173.920 174.700 0.220 0.000 1.054 28 T CA -0.123 62.026 62.100 0.081 0.000 1.092 28 T CB 0.762 69.679 68.868 0.083 0.000 1.031 28 T HN 0.556 nan 8.240 nan 0.000 0.482 29 T N 3.891 118.595 114.554 0.251 0.000 2.756 29 T HA 0.371 4.720 4.350 -0.000 0.000 0.290 29 T C -0.099 174.522 174.700 -0.132 0.000 0.985 29 T CA -0.515 61.663 62.100 0.130 0.000 0.955 29 T CB 0.307 69.272 68.868 0.162 0.000 0.930 29 T HN 0.441 nan 8.240 nan 0.000 0.451 30 H N 1.711 120.642 119.070 -0.231 0.000 2.547 30 H HA 0.552 5.108 4.556 -0.000 0.000 0.362 30 H C -0.619 174.445 175.328 -0.441 0.000 1.181 30 H CA -0.369 55.564 56.048 -0.192 0.000 1.376 30 H CB 0.428 30.164 29.762 -0.043 0.000 1.488 30 H HN 0.500 nan 8.280 nan 0.000 0.583 31 F N -0.141 119.918 119.950 0.182 0.000 2.547 31 F HA 0.188 4.715 4.527 -0.000 0.000 0.316 31 F C 0.693 176.549 175.800 0.095 0.000 1.121 31 F CA -0.883 57.181 58.000 0.106 0.000 0.911 31 F CB 1.340 40.342 39.000 0.003 0.000 1.179 31 F HN 0.691 nan 8.300 nan 0.000 0.443 32 C N -0.777 118.687 119.300 0.274 0.000 2.539 32 C HA 0.486 4.946 4.460 -0.000 0.000 0.268 32 C C 0.556 175.634 174.990 0.147 0.000 1.395 32 C CA 0.114 59.242 59.018 0.185 0.000 1.757 32 C CB -1.791 26.048 27.740 0.164 0.000 1.851 32 C HN 0.734 nan 8.230 nan 0.000 0.545 33 S N -0.609 115.181 115.700 0.151 0.000 2.614 33 S HA 0.356 4.826 4.470 -0.000 0.000 0.280 33 S C 0.136 174.725 174.600 -0.019 0.000 1.111 33 S CA 0.339 58.576 58.200 0.061 0.000 0.847 33 S CB 0.422 63.656 63.200 0.056 0.000 1.079 33 S HN 0.869 nan 8.310 nan 0.000 0.452 34 S N 0.641 116.288 115.700 -0.088 0.000 2.515 34 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 34 S C 1.580 176.086 174.600 -0.158 0.000 0.987 34 S CA 0.700 58.788 58.200 -0.187 0.000 0.936 34 S CB -0.312 62.788 63.200 -0.167 0.000 0.766 34 S HN 0.677 nan 8.310 nan 0.000 0.528 35 K N 1.140 121.489 120.400 -0.085 0.000 2.002 35 K HA -0.066 4.254 4.320 -0.000 0.000 0.209 35 K C 1.797 178.377 176.600 -0.033 0.000 1.048 35 K CA 1.835 58.080 56.287 -0.069 0.000 0.930 35 K CB -0.879 31.591 32.500 -0.050 0.000 0.714 35 K HN 0.551 nan 8.250 nan 0.000 0.438 36 C N 0.960 120.271 119.300 0.018 0.000 2.485 36 C HA 0.110 4.570 4.460 -0.000 0.000 0.277 36 C C 2.360 177.127 174.990 -0.372 0.000 1.376 36 C CA -0.077 58.961 59.018 0.033 0.000 1.759 36 C CB -0.470 27.390 27.740 0.199 0.000 1.970 36 C HN 0.530 nan 8.230 nan 0.000 0.509 37 E N 1.807 121.766 120.200 -0.402 0.000 2.058 37 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 37 E C 1.241 177.557 176.600 -0.473 0.000 0.997 37 E CA 1.260 57.201 56.400 -0.766 0.000 0.801 37 E CB -0.285 28.846 29.700 -0.950 0.000 0.746 37 E HN 0.629 nan 8.360 nan 0.000 0.450 38 N N 0.727 119.250 118.700 -0.295 0.000 2.571 38 N HA -0.060 4.680 4.740 -0.000 0.000 0.189 38 N C 0.832 176.307 175.510 -0.058 0.000 1.154 38 N CA 0.429 53.378 53.050 -0.169 0.000 0.907 38 N CB -0.111 38.293 38.487 -0.137 0.000 0.977 38 N HN 0.165 nan 8.380 nan 0.000 0.449 39 N N 0.181 118.869 118.700 -0.020 0.000 2.290 39 N HA 0.098 4.838 4.740 -0.000 0.000 0.179 39 N C 1.574 177.197 175.510 0.188 0.000 1.016 39 N CA 0.844 53.990 53.050 0.160 0.000 0.871 39 N CB 0.002 38.710 38.487 0.369 0.000 0.987 39 N HN 0.184 nan 8.380 nan 0.000 0.431 40 A N 0.471 123.384 122.820 0.155 0.000 2.067 40 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 40 A C 1.299 178.958 177.584 0.125 0.000 1.158 40 A CA 1.224 53.408 52.037 0.245 0.000 0.661 40 A CB -0.178 19.031 19.000 0.347 0.000 0.801 40 A HN 0.155 nan 8.150 nan 0.000 0.452 41 D N -0.065 120.360 120.400 0.041 0.000 2.269 41 D HA -0.026 4.614 4.640 -0.000 0.000 0.208 41 D C 1.168 177.491 176.300 0.039 0.000 0.963 41 D CA 0.803 54.811 54.000 0.014 0.000 0.864 41 D CB -0.041 40.733 40.800 -0.043 0.000 0.936 41 D HN 0.469 nan 8.370 nan 0.000 0.505 42 L N -0.449 120.812 121.223 0.063 0.000 2.791 42 L HA 0.277 4.617 4.340 -0.000 0.000 0.239 42 L C 1.503 178.424 176.870 0.085 0.000 1.203 42 L CA -0.063 54.818 54.840 0.069 0.000 1.002 42 L CB 0.049 42.155 42.059 0.078 0.000 1.295 42 L HN -0.009 nan 8.230 nan 0.000 0.504 43 G N 0.824 109.680 108.800 0.093 0.000 2.205 43 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.269 43 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.269 43 G C 0.634 175.593 174.900 0.098 0.000 0.977 43 G CA 0.360 45.514 45.100 0.089 0.000 0.652 43 G HN 0.460 nan 8.290 nan 0.000 0.539 44 R N 0.829 121.407 120.500 0.130 0.000 2.679 44 R HA 0.474 4.814 4.340 -0.000 0.000 0.268 44 R C 0.361 176.727 176.300 0.110 0.000 1.044 44 R CA 0.345 56.520 56.100 0.125 0.000 1.105 44 R CB 0.499 30.911 30.300 0.186 0.000 0.989 44 R HN 0.533 nan 8.270 nan 0.000 0.447 45 E N 0.151 120.347 120.200 -0.008 0.000 2.235 45 E HA 0.262 4.612 4.350 -0.000 0.000 0.265 45 E C 0.289 176.720 176.600 -0.281 0.000 0.940 45 E CA -0.518 55.799 56.400 -0.138 0.000 0.819 45 E CB 1.733 31.361 29.700 -0.120 0.000 1.206 45 E HN 0.657 nan 8.360 nan 0.000 0.409 46 A N 1.905 124.436 122.820 -0.481 0.000 1.933 46 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 46 A C 1.877 179.245 177.584 -0.361 0.000 1.175 46 A CA 1.385 53.113 52.037 -0.514 0.000 0.628 46 A CB -0.276 18.385 19.000 -0.566 0.000 0.814 46 A HN 0.559 nan 8.150 nan 0.000 0.444 47 R N -0.374 119.968 120.500 -0.264 0.000 2.075 47 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 47 R C 1.813 178.007 176.300 -0.176 0.000 1.114 47 R CA 1.293 57.278 56.100 -0.191 0.000 0.972 47 R CB -0.406 29.810 30.300 -0.140 0.000 0.869 47 R HN 0.443 nan 8.270 nan 0.000 0.437 48 N N 1.006 119.608 118.700 -0.163 0.000 2.104 48 N HA -0.087 4.653 4.740 -0.000 0.000 0.190 48 N C 0.209 175.631 175.510 -0.147 0.000 1.024 48 N CA 0.961 53.941 53.050 -0.118 0.000 0.853 48 N CB -0.140 38.301 38.487 -0.078 0.000 1.008 48 N HN 0.124 nan 8.380 nan 0.000 0.424 49 L N 1.820 122.882 121.223 -0.269 0.000 2.342 49 L HA 0.127 4.467 4.340 -0.000 0.000 0.285 49 L C 1.219 177.751 176.870 -0.562 0.000 1.095 49 L CA -0.258 54.308 54.840 -0.457 0.000 0.843 49 L CB 0.574 42.141 42.059 -0.820 0.000 1.201 49 L HN 0.121 nan 8.230 nan 0.000 0.445 50 E N 3.932 123.976 120.200 -0.259 0.000 2.086 50 E HA -0.260 4.090 4.350 -0.000 0.000 0.205 50 E C 1.582 178.119 176.600 -0.106 0.000 1.027 50 E CA 2.159 58.489 56.400 -0.117 0.000 0.830 50 E CB -0.153 29.567 29.700 0.033 0.000 0.751 50 E HN 0.842 nan 8.360 nan 0.000 0.456 51 W N 1.467 122.784 121.300 0.027 0.000 2.596 51 W HA -0.033 4.627 4.660 -0.000 0.000 0.255 51 W C 0.087 176.631 176.519 0.042 0.000 1.232 51 W CA 0.371 57.736 57.345 0.033 0.000 1.230 51 W CB -1.029 28.453 29.460 0.037 0.000 1.141 51 W HN -0.173 nan 8.180 nan 0.000 0.628 52 T N 1.992 116.400 114.554 -0.242 0.000 2.928 52 T HA 0.037 4.387 4.350 -0.000 0.000 0.284 52 T C 0.848 175.506 174.700 -0.072 0.000 1.008 52 T CA -0.465 61.531 62.100 -0.174 0.000 1.057 52 T CB 1.800 70.395 68.868 -0.455 0.000 1.018 52 T HN -0.169 nan 8.240 nan 0.000 0.493 53 D N 1.504 121.899 120.400 -0.008 0.000 2.271 53 D HA -0.089 4.551 4.640 -0.000 0.000 0.207 53 D C 1.881 178.156 176.300 -0.043 0.000 0.983 53 D CA 1.369 55.367 54.000 -0.005 0.000 0.878 53 D CB 0.149 40.960 40.800 0.019 0.000 0.920 53 D HN 0.516 nan 8.370 nan 0.000 0.479 54 T N -0.084 114.418 114.554 -0.087 0.000 2.698 54 T HA -0.015 4.335 4.350 -0.000 0.000 0.260 54 T C 1.827 176.465 174.700 -0.102 0.000 1.044 54 T CA 1.260 63.297 62.100 -0.105 0.000 1.149 54 T CB -0.190 68.585 68.868 -0.156 0.000 0.864 54 T HN 0.160 nan 8.240 nan 0.000 0.419 55 A N 1.873 124.612 122.820 -0.135 0.000 2.252 55 A HA 0.254 4.574 4.320 -0.000 0.000 0.207 55 A C 0.930 178.474 177.584 -0.068 0.000 1.194 55 A CA 0.005 51.972 52.037 -0.116 0.000 0.809 55 A CB -0.515 18.385 19.000 -0.167 0.000 0.814 55 A HN 0.692 nan 8.150 nan 0.000 0.482 56 R N 0.000 120.472 120.500 -0.047 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.090 56.100 -0.016 0.000 0.000 56 R CB 0.000 30.302 30.300 0.004 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000