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 1qjk_1_A DATA FIRST_RESID 2 DATA SEQUENCE PDVKCVCCTE GKECACFGQD CCVTGECCKD GTCCGI 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 2 P HA 0.000 4.430 4.420 0.016 0.000 0.216 2 P C 0.000 177.305 177.300 0.009 0.000 1.155 2 P CA 0.000 63.108 63.100 0.014 0.000 0.800 2 P CB 0.000 31.708 31.700 0.013 0.000 0.726 3 D N 0.875 121.279 120.400 0.007 0.000 3.171 3 D HA 0.196 4.838 4.640 0.003 0.000 0.240 3 D C -1.453 174.846 176.300 -0.000 0.000 1.432 3 D CA 0.496 54.498 54.000 0.003 0.000 0.892 3 D CB 1.283 42.083 40.800 -0.000 0.000 1.499 3 D HN 0.138 8.513 8.370 0.009 0.000 0.597 4 V N -1.874 118.042 119.914 0.002 0.000 3.203 4 V HA 0.210 4.327 4.120 -0.006 0.000 0.305 4 V C -0.944 175.151 176.094 0.002 0.000 1.361 4 V CA -2.050 60.250 62.300 -0.001 0.000 1.066 4 V CB 2.351 34.175 31.823 0.000 0.000 1.085 4 V HN -0.211 7.982 8.190 0.005 0.000 0.456 5 K N -1.931 118.470 120.400 0.001 0.000 2.399 5 K HA 0.147 4.469 4.320 0.004 0.000 0.196 5 K C 0.339 176.943 176.600 0.006 0.000 1.103 5 K CA -0.262 56.027 56.287 0.003 0.000 0.986 5 K CB 0.731 33.231 32.500 -0.000 0.000 0.952 5 K HN 0.288 8.537 8.250 -0.002 0.000 0.541 6 C N 4.458 123.763 119.300 0.008 0.000 2.485 6 C HA 0.053 4.521 4.460 0.012 0.000 0.408 6 C C 0.640 175.643 174.990 0.022 0.000 1.034 6 C CA -0.470 58.556 59.018 0.014 0.000 1.267 6 C CB -2.785 24.965 27.740 0.015 0.000 1.703 6 C HN -0.198 8.034 8.230 0.004 0.000 0.530 7 V N 8.058 127.983 119.914 0.018 0.000 2.511 7 V HA -0.542 3.589 4.120 0.020 0.000 0.257 7 V C 1.210 177.321 176.094 0.027 0.000 1.088 7 V CA 3.303 65.615 62.300 0.020 0.000 1.098 7 V CB -0.718 31.114 31.823 0.015 0.000 0.674 7 V HN 0.298 8.478 8.190 0.014 0.018 0.470 8 C N -0.107 119.212 119.300 0.031 0.000 2.376 8 C HA -0.496 3.983 4.460 0.031 0.000 0.275 8 C C 1.655 176.679 174.990 0.058 0.000 1.200 8 C CA 4.556 63.598 59.018 0.040 0.000 1.756 8 C CB -2.283 25.484 27.740 0.045 0.000 2.050 8 C HN 0.142 8.353 8.230 0.028 0.036 0.460 9 C N -2.618 116.727 119.300 0.075 0.000 2.504 9 C HA -0.040 4.499 4.460 0.131 0.000 0.279 9 C C 2.066 177.101 174.990 0.075 0.000 1.358 9 C CA 1.745 60.829 59.018 0.110 0.000 1.747 9 C CB -0.947 26.880 27.740 0.145 0.000 2.037 9 C HN 0.215 8.405 8.230 0.063 0.077 0.503 10 T N 0.486 115.070 114.554 0.049 0.000 3.098 10 T HA -0.227 4.145 4.350 0.037 0.000 0.266 10 T C 0.642 175.360 174.700 0.030 0.000 1.145 10 T CA 3.403 65.524 62.100 0.034 0.000 1.092 10 T CB -0.288 68.594 68.868 0.023 0.000 0.908 10 T HN 0.388 8.473 8.240 0.042 0.181 0.526 11 E N -1.241 118.978 120.200 0.032 0.000 2.306 11 E HA 0.076 4.437 4.350 0.019 0.000 0.201 11 E C 0.423 177.037 176.600 0.022 0.000 0.874 11 E CA -0.204 56.210 56.400 0.023 0.000 0.972 11 E CB 1.925 31.636 29.700 0.019 0.000 0.957 11 E HN -0.263 7.932 8.360 0.039 0.189 0.492 12 G N -0.143 108.674 108.800 0.029 0.000 2.148 12 G HA2 -0.204 3.762 3.960 0.011 0.000 0.157 12 G HA3 -0.204 3.772 3.960 0.027 0.000 0.157 12 G C -0.003 174.899 174.900 0.003 0.000 1.012 12 G CA -0.182 44.929 45.100 0.018 0.000 0.677 12 G HN -0.363 7.951 8.290 0.039 0.000 0.506 13 K N -0.330 120.078 120.400 0.013 0.000 2.140 13 K HA 0.031 4.349 4.320 -0.004 0.000 0.237 13 K C -0.387 176.212 176.600 -0.002 0.000 1.045 13 K CA -0.720 55.570 56.287 0.005 0.000 0.896 13 K CB 0.716 33.223 32.500 0.011 0.000 1.122 13 K HN -0.203 8.062 8.250 0.024 0.000 0.503 14 E N -0.259 119.937 120.200 -0.007 0.000 2.129 14 E HA -0.016 4.310 4.350 -0.040 0.000 0.283 14 E C -1.173 175.434 176.600 0.011 0.000 1.080 14 E CA -0.146 56.245 56.400 -0.015 0.000 0.867 14 E CB -0.524 29.165 29.700 -0.019 0.000 1.056 14 E HN 0.034 8.391 8.360 -0.005 0.000 0.404 15 C N 5.859 125.176 119.300 0.028 0.000 2.397 15 C HA 0.546 5.040 4.460 0.056 0.000 0.343 15 C C 0.291 175.326 174.990 0.075 0.000 1.188 15 C CA -1.050 58.013 59.018 0.074 0.000 1.992 15 C CB 2.722 30.552 27.740 0.149 0.000 2.358 15 C HN 0.447 8.679 8.230 0.003 0.000 0.518 16 A N 3.250 126.113 122.820 0.071 0.000 2.288 16 A HA 0.259 4.613 4.320 0.057 0.000 0.216 16 A C -0.237 177.396 177.584 0.081 0.000 1.199 16 A CA 0.900 52.974 52.037 0.062 0.000 0.891 16 A CB 0.638 19.660 19.000 0.037 0.000 0.923 16 A HN 0.897 9.085 8.150 0.063 0.000 0.500 17 C N -1.600 117.756 119.300 0.093 0.000 2.849 17 C HA 0.342 4.841 4.460 0.066 0.000 0.271 17 C C -1.227 173.817 174.990 0.091 0.000 1.519 17 C CA -2.164 56.898 59.018 0.073 0.000 1.783 17 C CB -0.906 26.856 27.740 0.036 0.000 2.869 17 C HN -0.712 7.575 8.230 0.096 0.000 0.527 18 F N 2.213 122.163 119.950 -0.000 0.000 2.657 18 F HA -0.251 4.276 4.527 -0.000 0.000 0.347 18 F C 1.301 177.101 175.800 -0.000 0.000 1.180 18 F CA 0.818 58.818 58.000 -0.000 0.000 1.383 18 F CB 0.645 39.645 39.000 -0.000 0.000 1.077 18 F HN -0.734 7.676 8.300 0.289 0.064 0.622 19 G N 4.023 112.051 108.800 -1.287 0.000 2.372 19 G HA2 -0.310 3.051 3.960 -0.999 0.000 0.297 19 G HA3 -0.310 3.105 3.960 -0.908 0.000 0.297 19 G C -1.513 173.168 174.900 -0.364 0.000 1.005 19 G CA 0.408 44.938 45.100 -0.951 0.000 1.173 19 G HN 0.560 7.895 8.290 -1.593 0.000 0.511 20 Q N -1.143 118.505 119.800 -0.254 0.000 2.882 20 Q HA 0.111 4.380 4.340 -0.118 0.000 0.315 20 Q C -0.877 175.062 176.000 -0.102 0.000 1.004 20 Q CA -1.498 54.227 55.803 -0.130 0.000 0.777 20 Q CB 2.930 31.623 28.738 -0.075 0.000 1.506 20 Q HN -0.476 7.631 8.270 -0.271 0.000 0.489 21 D N 0.320 120.682 120.400 -0.065 0.000 2.338 21 D HA 0.047 4.652 4.640 -0.057 0.000 0.208 21 D C 1.120 177.399 176.300 -0.036 0.000 0.997 21 D CA 1.618 55.589 54.000 -0.049 0.000 0.880 21 D CB -0.002 40.776 40.800 -0.037 0.000 0.980 21 D HN 0.268 8.606 8.370 -0.053 0.000 0.509 22 C N -2.547 116.735 119.300 -0.030 0.000 2.422 22 C HA -0.103 4.347 4.460 -0.016 0.000 0.286 22 C C 1.807 176.787 174.990 -0.017 0.000 1.412 22 C CA 1.434 60.441 59.018 -0.019 0.000 1.786 22 C CB -1.828 25.905 27.740 -0.012 0.000 1.835 22 C HN 0.407 8.617 8.230 -0.033 0.000 0.533 23 C N -0.056 119.227 119.300 -0.028 0.000 2.486 23 C HA 0.072 4.528 4.460 -0.008 0.000 0.279 23 C C 1.857 176.834 174.990 -0.021 0.000 1.302 23 C CA 3.668 62.672 59.018 -0.023 0.000 1.720 23 C CB -1.366 26.350 27.740 -0.041 0.000 2.030 23 C HN -0.011 8.145 8.230 -0.043 0.048 0.490 24 V N 0.293 120.189 119.914 -0.030 0.000 2.223 24 V HA -0.362 3.745 4.120 -0.021 0.000 0.244 24 V C 2.361 178.446 176.094 -0.015 0.000 1.045 24 V CA 3.303 65.589 62.300 -0.024 0.000 1.000 24 V CB -0.352 31.453 31.823 -0.030 0.000 0.635 24 V HN -0.504 7.565 8.190 -0.041 0.097 0.445 25 T N -2.826 111.719 114.554 -0.016 0.000 2.897 25 T HA -0.252 4.092 4.350 -0.010 0.000 0.271 25 T C 1.177 175.873 174.700 -0.007 0.000 1.084 25 T CA 2.316 64.410 62.100 -0.011 0.000 1.123 25 T CB -0.008 68.853 68.868 -0.011 0.000 0.865 25 T HN -0.243 7.985 8.240 -0.019 0.000 0.496 26 G N -0.586 108.210 108.800 -0.007 0.000 2.155 26 G HA2 -0.456 3.503 3.960 -0.001 0.000 0.257 26 G HA3 -0.456 3.589 3.960 -0.000 -0.085 0.257 26 G C 0.442 175.341 174.900 -0.001 0.000 0.983 26 G CA 1.194 46.293 45.100 -0.002 0.000 0.676 26 G HN -0.426 7.633 8.290 -0.010 0.225 0.528 27 E N -0.163 120.036 120.200 -0.003 0.000 2.396 27 E HA -0.279 4.070 4.350 -0.001 0.000 0.200 27 E C 0.762 177.363 176.600 0.001 0.000 1.023 27 E CA 1.791 58.190 56.400 -0.002 0.000 0.857 27 E CB -0.634 29.064 29.700 -0.004 0.000 0.775 27 E HN -0.159 8.151 8.360 -0.005 0.047 0.525 28 C N -6.863 112.439 119.300 0.002 0.000 2.754 28 C HA 0.194 4.658 4.460 0.005 0.000 0.276 28 C C -1.043 173.952 174.990 0.008 0.000 1.264 28 C CA -1.657 57.364 59.018 0.006 0.000 1.700 28 C CB -1.668 26.077 27.740 0.008 0.000 1.885 28 C HN -0.674 7.497 8.230 0.001 0.059 0.607 29 C N 1.037 120.341 119.300 0.006 0.000 3.304 29 C HA 0.178 4.643 4.460 0.008 0.000 0.264 29 C C -1.539 173.454 174.990 0.005 0.000 2.233 29 C CA -0.494 58.529 59.018 0.007 0.000 1.661 29 C CB -0.947 26.799 27.740 0.009 0.000 3.383 29 C HN 0.446 8.470 8.230 0.004 0.209 0.427 30 K N 0.207 120.609 120.400 0.004 0.000 3.439 30 K HA 0.192 4.513 4.320 0.003 0.000 0.170 30 K C -1.220 175.382 176.600 0.002 0.000 1.035 30 K CA 0.300 56.589 56.287 0.003 0.000 0.794 30 K CB 0.236 32.737 32.500 0.001 0.000 0.795 30 K HN -0.279 7.973 8.250 0.004 0.000 0.519 31 D N -0.406 119.996 120.400 0.003 0.000 2.181 31 D HA 0.037 4.678 4.640 0.002 0.000 0.282 31 D C 0.179 176.481 176.300 0.003 0.000 1.244 31 D CA 0.991 54.993 54.000 0.003 0.000 1.190 31 D CB 1.745 42.547 40.800 0.003 0.000 1.845 31 D HN -0.262 8.110 8.370 0.004 0.000 0.485 32 G N -0.431 108.372 108.800 0.004 0.000 3.611 32 G HA2 -0.038 3.924 3.960 0.004 0.000 0.207 32 G HA3 -0.038 3.924 3.960 0.003 0.000 0.207 32 G C -1.007 173.896 174.900 0.005 0.000 1.548 32 G CA 1.358 46.461 45.100 0.004 0.000 0.855 32 G HN -0.172 8.120 8.290 0.004 0.000 0.804 33 T N -1.534 113.023 114.554 0.006 0.000 2.658 33 T HA 0.069 4.424 4.350 0.007 0.000 0.306 33 T C -2.022 172.684 174.700 0.009 0.000 1.544 33 T CA -0.579 61.525 62.100 0.007 0.000 0.991 33 T CB 0.531 69.403 68.868 0.007 0.000 1.774 33 T HN -0.585 7.658 8.240 0.006 0.000 0.479 34 C N 0.572 119.878 119.300 0.011 0.000 2.848 34 C HA 0.304 4.855 4.460 0.014 -0.083 0.317 34 C C -0.774 174.225 174.990 0.015 0.000 1.260 34 C CA -1.440 57.587 59.018 0.015 0.000 1.656 34 C CB 0.556 28.307 27.740 0.018 0.000 2.174 34 C HN 0.047 8.284 8.230 0.011 0.000 0.479 35 C N 1.760 121.071 119.300 0.019 0.000 0.168 35 C HA -0.229 4.244 4.460 0.023 0.000 0.017 35 C C -0.239 174.759 174.990 0.014 0.000 0.171 35 C CA 0.913 59.943 59.018 0.019 0.000 0.499 35 C CB 0.156 27.907 27.740 0.018 0.000 3.212 35 C HN 0.502 8.745 8.230 0.022 0.000 1.118 36 G N 1.685 110.493 108.800 0.013 0.000 2.596 36 G HA2 -0.073 3.893 3.960 0.009 0.000 0.233 36 G HA3 -0.073 3.892 3.960 0.008 0.000 0.233 36 G C -0.459 174.447 174.900 0.010 0.000 2.234 36 G CA -0.153 44.953 45.100 0.010 0.000 0.878 36 G HN 0.415 8.714 8.290 0.015 0.000 0.491 37 I N 0.000 120.576 120.570 0.011 0.000 2.984 37 I HA 0.000 4.177 4.170 0.012 0.000 0.288 37 I CA 0.000 61.306 61.300 0.010 0.000 1.566 37 I CB 0.000 38.006 38.000 0.010 0.000 1.214 37 I HN 0.000 8.217 8.210 0.011 0.000 0.494