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 1ce0_1_A DATA FIRST_RESID 1 DATA SEQUENCE RLLQRIKQQE DKLEETLSKI YHLENEIARV KKLLG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 0.001 0.000 0.921 1 R CB 0.000 30.300 30.300 0.001 0.000 0.687 2 L N 2.276 123.499 121.223 0.000 0.000 2.082 2 L HA -0.282 4.058 4.340 -0.000 0.000 0.223 2 L C 2.325 179.195 176.870 0.000 0.000 1.086 2 L CA 2.008 56.848 54.840 0.000 0.000 0.793 2 L CB -0.584 41.475 42.059 0.000 0.000 0.896 2 L HN 0.403 nan 8.230 nan 0.000 0.441 3 L N -0.988 120.235 121.223 -0.000 0.000 2.072 3 L HA -0.165 4.174 4.340 -0.000 0.000 0.205 3 L C 2.493 179.363 176.870 -0.000 0.000 1.079 3 L CA 1.869 56.709 54.840 -0.000 0.000 0.752 3 L CB -1.204 40.855 42.059 -0.000 0.000 0.906 3 L HN 0.603 nan 8.230 nan 0.000 0.436 4 Q N -0.866 118.934 119.800 0.000 0.000 2.369 4 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 4 Q C 1.997 177.998 176.000 0.001 0.000 0.963 4 Q CA 1.031 56.834 55.803 0.000 0.000 0.894 4 Q CB 0.115 28.853 28.738 0.001 0.000 0.965 4 Q HN 0.370 nan 8.270 nan 0.000 0.475 5 R N -0.082 120.419 120.500 0.001 0.000 2.173 5 R HA 0.165 4.505 4.340 -0.000 0.000 0.208 5 R C 2.194 178.495 176.300 0.001 0.000 1.035 5 R CA 0.631 56.731 56.100 0.001 0.000 1.004 5 R CB 0.084 30.385 30.300 0.001 0.000 0.917 5 R HN 0.328 nan 8.270 nan 0.000 0.462 6 I N 0.749 121.319 120.570 0.000 0.000 2.500 6 I HA -0.197 3.973 4.170 -0.000 0.000 0.252 6 I C 2.190 178.307 176.117 -0.000 0.000 1.142 6 I CA 1.087 62.387 61.300 -0.000 0.000 1.451 6 I CB 0.126 38.125 38.000 -0.001 0.000 1.093 6 I HN -0.028 nan 8.210 nan 0.000 0.430 7 K N 0.975 121.375 120.400 -0.000 0.000 2.025 7 K HA -0.263 4.057 4.320 -0.000 0.000 0.207 7 K C 2.043 178.643 176.600 0.000 0.000 1.049 7 K CA 2.065 58.351 56.287 -0.000 0.000 0.933 7 K CB -0.450 32.050 32.500 -0.000 0.000 0.714 7 K HN 0.543 nan 8.250 nan 0.000 0.438 8 Q N 0.278 120.079 119.800 0.001 0.000 2.170 8 Q HA -0.230 4.110 4.340 -0.000 0.000 0.203 8 Q C 1.973 177.975 176.000 0.002 0.000 0.976 8 Q CA 1.773 57.577 55.803 0.002 0.000 0.858 8 Q CB -0.019 28.720 28.738 0.002 0.000 0.907 8 Q HN 0.236 nan 8.270 nan 0.000 0.433 9 Q N 0.582 120.383 119.800 0.002 0.000 2.137 9 Q HA -0.115 4.225 4.340 -0.000 0.000 0.198 9 Q C 1.475 177.476 176.000 0.001 0.000 0.960 9 Q CA 1.794 57.599 55.803 0.002 0.000 0.847 9 Q CB 0.168 28.907 28.738 0.002 0.000 0.915 9 Q HN 0.522 nan 8.270 nan 0.000 0.448 10 E N -0.033 120.167 120.200 0.000 0.000 2.106 10 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 10 E C 1.425 178.024 176.600 -0.001 0.000 0.984 10 E CA 1.161 57.560 56.400 -0.001 0.000 0.806 10 E CB 0.032 29.730 29.700 -0.003 0.000 0.750 10 E HN 0.444 nan 8.360 nan 0.000 0.458 11 D N 0.718 121.118 120.400 0.000 0.000 2.097 11 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 11 D C 1.779 178.081 176.300 0.004 0.000 0.984 11 D CA 0.843 54.844 54.000 0.001 0.000 0.826 11 D CB -0.128 40.673 40.800 0.003 0.000 0.973 11 D HN -0.019 nan 8.370 nan 0.000 0.460 12 K N 0.235 120.638 120.400 0.005 0.000 2.044 12 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 12 K C 2.040 178.645 176.600 0.009 0.000 1.049 12 K CA 0.621 56.913 56.287 0.008 0.000 0.927 12 K CB -0.351 32.153 32.500 0.007 0.000 0.713 12 K HN 0.065 nan 8.250 nan 0.000 0.443 13 L N 1.569 122.795 121.223 0.005 0.000 2.201 13 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 13 L C 1.988 178.859 176.870 0.002 0.000 1.105 13 L CA 1.769 56.611 54.840 0.004 0.000 0.775 13 L CB -0.411 41.649 42.059 0.001 0.000 0.913 13 L HN 0.095 nan 8.230 nan 0.000 0.440 14 E N -0.137 120.062 120.200 -0.001 0.000 2.107 14 E HA -0.176 4.173 4.350 -0.000 0.000 0.191 14 E C 2.101 178.701 176.600 -0.000 0.000 0.982 14 E CA 1.162 57.558 56.400 -0.007 0.000 0.809 14 E CB 0.032 29.726 29.700 -0.010 0.000 0.756 14 E HN 0.569 nan 8.360 nan 0.000 0.459 15 E N -1.050 119.157 120.200 0.011 0.000 2.106 15 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 15 E C 1.799 178.420 176.600 0.035 0.000 0.984 15 E CA 1.436 57.852 56.400 0.026 0.000 0.806 15 E CB 0.054 29.770 29.700 0.027 0.000 0.750 15 E HN 0.187 nan 8.360 nan 0.000 0.458 16 T N 1.116 115.686 114.554 0.026 0.000 2.777 16 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 16 T C 1.847 176.566 174.700 0.031 0.000 1.040 16 T CA 0.681 62.799 62.100 0.030 0.000 1.141 16 T CB -0.133 68.747 68.868 0.020 0.000 0.868 16 T HN 0.098 nan 8.240 nan 0.000 0.444 17 L N 1.043 122.276 121.223 0.017 0.000 2.131 17 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 17 L C 2.841 179.720 176.870 0.015 0.000 1.092 17 L CA 1.167 56.014 54.840 0.011 0.000 0.759 17 L CB -0.514 41.539 42.059 -0.010 0.000 0.903 17 L HN 0.324 nan 8.230 nan 0.000 0.435 18 S N -0.154 115.551 115.700 0.007 0.000 2.383 18 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 18 S C 2.008 176.636 174.600 0.047 0.000 1.026 18 S CA 1.152 59.345 58.200 -0.012 0.000 0.981 18 S CB 0.001 63.220 63.200 0.033 0.000 0.818 18 S HN 0.329 nan 8.310 nan 0.000 0.472 19 K N 0.452 120.921 120.400 0.114 0.000 2.057 19 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 19 K C 2.042 178.706 176.600 0.106 0.000 1.049 19 K CA 1.395 57.775 56.287 0.155 0.000 0.931 19 K CB -0.304 32.257 32.500 0.101 0.000 0.714 19 K HN 0.373 nan 8.250 nan 0.000 0.440 20 I N 0.595 121.206 120.570 0.069 0.000 2.226 20 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 20 I C 2.355 178.501 176.117 0.048 0.000 1.100 20 I CA 1.412 62.742 61.300 0.051 0.000 1.374 20 I CB -1.104 36.922 38.000 0.044 0.000 1.057 20 I HN 0.180 nan 8.210 nan 0.000 0.413 21 Y N 2.144 122.384 120.300 -0.101 0.000 2.128 21 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 21 Y C 2.902 178.731 175.900 -0.117 0.000 1.154 21 Y CA 1.915 59.924 58.100 -0.152 0.000 1.149 21 Y CB -0.631 37.666 38.460 -0.271 0.000 0.976 21 Y HN 0.247 nan 8.280 nan 0.000 0.505 22 H N -0.784 118.195 119.070 -0.152 0.000 2.421 22 H HA -0.118 4.438 4.556 -0.000 0.000 0.298 22 H C 2.249 177.476 175.328 -0.168 0.000 1.087 22 H CA 1.486 57.397 56.048 -0.228 0.000 1.330 22 H CB -0.402 29.335 29.762 -0.042 0.000 1.388 22 H HN 0.354 nan 8.280 nan 0.000 0.526 23 L N 1.324 122.558 121.223 0.018 0.000 2.027 23 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 23 L C 2.222 179.066 176.870 -0.044 0.000 1.074 23 L CA 1.519 56.358 54.840 -0.002 0.000 0.745 23 L CB -0.646 41.422 42.059 0.015 0.000 0.898 23 L HN 0.161 nan 8.230 nan 0.000 0.433 24 E N -0.858 119.299 120.200 -0.071 0.000 2.118 24 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 24 E C 1.837 178.372 176.600 -0.108 0.000 0.992 24 E CA 1.180 57.535 56.400 -0.075 0.000 0.804 24 E CB -0.025 29.637 29.700 -0.062 0.000 0.741 24 E HN 0.486 nan 8.360 nan 0.000 0.458 25 N N 0.570 119.154 118.700 -0.192 0.000 2.142 25 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 25 N C 1.603 177.056 175.510 -0.095 0.000 1.023 25 N CA 0.783 53.724 53.050 -0.182 0.000 0.852 25 N CB -0.075 38.233 38.487 -0.298 0.000 0.998 25 N HN 0.130 nan 8.380 nan 0.000 0.424 26 E N 0.792 120.948 120.200 -0.073 0.000 2.072 26 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 26 E C 2.073 178.653 176.600 -0.034 0.000 0.985 26 E CA 0.518 56.892 56.400 -0.043 0.000 0.801 26 E CB -0.146 29.536 29.700 -0.029 0.000 0.750 26 E HN 0.433 nan 8.360 nan 0.000 0.452 27 I N 0.670 121.220 120.570 -0.033 0.000 2.676 27 I HA -0.138 4.032 4.170 -0.000 0.000 0.259 27 I C 2.272 178.375 176.117 -0.024 0.000 1.194 27 I CA 0.738 62.024 61.300 -0.024 0.000 1.473 27 I CB -0.148 37.840 38.000 -0.020 0.000 1.096 27 I HN -0.050 nan 8.210 nan 0.000 0.443 28 A N 0.721 123.521 122.820 -0.032 0.000 2.067 28 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 28 A C 2.436 180.006 177.584 -0.023 0.000 1.156 28 A CA 0.916 52.936 52.037 -0.027 0.000 0.683 28 A CB -0.355 18.624 19.000 -0.035 0.000 0.808 28 A HN 0.366 nan 8.150 nan 0.000 0.455 29 R N -0.672 119.812 120.500 -0.026 0.000 2.064 29 R HA 0.028 4.368 4.340 -0.000 0.000 0.221 29 R C 1.826 178.116 176.300 -0.016 0.000 1.136 29 R CA 1.333 57.421 56.100 -0.021 0.000 0.980 29 R CB -0.403 29.883 30.300 -0.024 0.000 0.876 29 R HN 0.168 nan 8.270 nan 0.000 0.437 30 V N 2.278 122.182 119.914 -0.017 0.000 2.252 30 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 30 V C 1.283 177.370 176.094 -0.011 0.000 1.056 30 V CA 2.101 64.393 62.300 -0.013 0.000 1.022 30 V CB -0.457 31.358 31.823 -0.013 0.000 0.641 30 V HN 0.414 nan 8.190 nan 0.000 0.445 31 K N 0.120 120.514 120.400 -0.011 0.000 2.118 31 K HA 0.131 4.451 4.320 -0.000 0.000 0.264 31 K C 0.015 176.610 176.600 -0.009 0.000 1.000 31 K CA -0.594 55.688 56.287 -0.009 0.000 0.929 31 K CB 0.762 33.257 32.500 -0.009 0.000 1.021 31 K HN -0.003 nan 8.250 nan 0.000 0.463 32 K N 1.757 122.153 120.400 -0.007 0.000 3.244 32 K HA -0.178 4.142 4.320 -0.000 0.000 0.270 32 K C -0.334 176.262 176.600 -0.006 0.000 1.016 32 K CA 1.189 57.472 56.287 -0.006 0.000 0.754 32 K CB -1.810 30.687 32.500 -0.006 0.000 1.326 32 K HN 0.755 nan 8.250 nan 0.000 0.465 33 L N -1.244 119.976 121.223 -0.006 0.000 3.914 33 L HA 0.217 4.557 4.340 -0.000 0.000 0.382 33 L C -0.987 175.880 176.870 -0.005 0.000 1.274 33 L CA -0.247 54.590 54.840 -0.006 0.000 1.211 33 L CB 0.642 42.697 42.059 -0.007 0.000 1.447 33 L HN 0.123 nan 8.230 nan 0.000 0.610 34 L N -1.556 119.664 121.223 -0.004 0.000 2.462 34 L HA 0.936 5.276 4.340 -0.000 0.000 0.289 34 L C -0.317 176.551 176.870 -0.003 0.000 1.351 34 L CA 0.110 54.948 54.840 -0.004 0.000 0.643 34 L CB -0.036 42.021 42.059 -0.004 0.000 0.950 34 L HN 0.109 nan 8.230 nan 0.000 0.516 35 G N 0.000 108.798 108.800 -0.003 0.000 0.000 35 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 35 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 35 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 35 G HN 0.000 nan 8.290 nan 0.000 0.000