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 1fd4_1_N DATA FIRST_RESID 1 DATA SEQUENCE GIGDPVTcLK SGAIcHPVFc PRRYKQIGTc GLPGTKccKK P 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 I N 1.362 121.931 120.570 -0.000 0.000 2.664 2 I HA 0.329 4.499 4.170 0.000 0.000 0.284 2 I C 1.319 177.435 176.117 -0.001 0.000 1.154 2 I CA 1.113 62.411 61.300 -0.002 0.000 1.402 2 I CB 0.803 38.800 38.000 -0.005 0.000 1.395 2 I HN 0.676 nan 8.210 nan 0.000 0.545 3 G N 4.761 113.560 108.800 -0.002 0.000 4.299 3 G HA2 0.288 4.248 3.960 0.000 0.000 0.290 3 G HA3 0.288 4.248 3.960 0.000 0.000 0.290 3 G C -0.599 174.299 174.900 -0.002 0.000 1.019 3 G CA -0.183 44.917 45.100 -0.000 0.000 0.790 3 G HN 0.765 nan 8.290 nan 0.000 0.452 4 D N -1.878 118.519 120.400 -0.005 0.000 2.655 4 D HA 0.443 5.083 4.640 0.000 0.000 0.229 4 D C -2.013 174.281 176.300 -0.010 0.000 1.229 4 D CA -1.410 52.586 54.000 -0.006 0.000 0.807 4 D CB 2.678 43.474 40.800 -0.006 0.000 1.514 4 D HN -0.120 nan 8.370 nan 0.000 0.444 5 P HA -0.097 nan 4.420 nan 0.000 0.220 5 P C 1.365 178.654 177.300 -0.018 0.000 1.152 5 P CA 0.426 63.515 63.100 -0.018 0.000 0.812 5 P CB 0.268 31.957 31.700 -0.019 0.000 0.792 6 V N 0.630 120.535 119.914 -0.015 0.000 2.358 6 V HA -0.181 3.940 4.120 0.000 0.000 0.246 6 V C 2.629 178.714 176.094 -0.014 0.000 1.047 6 V CA 2.534 64.826 62.300 -0.014 0.000 1.035 6 V CB -1.975 29.841 31.823 -0.012 0.000 0.658 6 V HN 0.171 nan 8.190 nan 0.000 0.452 7 T N -1.117 113.429 114.554 -0.012 0.000 2.746 7 T HA -0.262 4.088 4.350 0.000 0.000 0.267 7 T C 1.985 176.676 174.700 -0.014 0.000 1.039 7 T CA 1.742 63.835 62.100 -0.011 0.000 1.142 7 T CB -0.628 68.235 68.868 -0.008 0.000 0.866 7 T HN 0.618 nan 8.240 nan 0.000 0.444 8 c N 1.245 119.835 118.600 -0.016 0.000 2.413 8 c HA -0.041 4.529 4.570 0.000 0.000 0.278 8 c C 2.618 176.692 174.090 -0.026 0.000 1.224 8 c CA 0.701 57.017 56.329 -0.022 0.000 1.732 8 c CB -1.468 41.027 42.510 -0.026 0.000 2.050 8 c HN 0.561 nan 8.230 nan 0.000 0.463 9 L N 0.275 121.482 121.223 -0.027 0.000 2.141 9 L HA -0.097 4.243 4.340 0.000 0.000 0.209 9 L C 2.701 179.559 176.870 -0.021 0.000 1.094 9 L CA 1.531 56.354 54.840 -0.028 0.000 0.763 9 L CB -0.558 41.484 42.059 -0.028 0.000 0.908 9 L HN 0.386 nan 8.230 nan 0.000 0.437 10 K N -0.852 119.538 120.400 -0.017 0.000 2.432 10 K HA -0.049 4.271 4.320 0.000 0.000 0.196 10 K C 1.869 178.462 176.600 -0.011 0.000 1.038 10 K CA 0.813 57.092 56.287 -0.013 0.000 0.986 10 K CB 0.078 32.572 32.500 -0.010 0.000 0.782 10 K HN 0.100 nan 8.250 nan 0.000 0.485 11 S N -0.164 115.528 115.700 -0.013 0.000 2.660 11 S HA 0.108 4.579 4.470 0.000 0.000 0.227 11 S C 0.910 175.503 174.600 -0.013 0.000 0.948 11 S CA 0.460 58.654 58.200 -0.011 0.000 0.948 11 S CB -0.062 63.131 63.200 -0.011 0.000 0.779 11 S HN 0.458 nan 8.310 nan 0.000 0.487 12 G N 0.262 109.053 108.800 -0.015 0.000 2.160 12 G HA2 -0.073 3.887 3.960 0.000 0.000 0.244 12 G HA3 -0.073 3.887 3.960 0.000 0.000 0.244 12 G C 0.183 175.069 174.900 -0.023 0.000 1.022 12 G CA 0.177 45.268 45.100 -0.014 0.000 0.741 12 G HN 1.186 nan 8.290 nan 0.000 0.508 13 A N -1.182 121.616 122.820 -0.037 0.000 2.414 13 A HA 0.957 5.277 4.320 0.000 0.000 0.278 13 A C -0.155 177.380 177.584 -0.082 0.000 1.228 13 A CA -0.785 51.214 52.037 -0.063 0.000 0.857 13 A CB 1.228 20.193 19.000 -0.059 0.000 1.389 13 A HN 0.733 nan 8.150 nan 0.000 0.452 14 I N -0.558 119.935 120.570 -0.128 0.000 2.603 14 I HA 0.375 4.545 4.170 0.000 0.000 0.300 14 I C -0.868 175.203 176.117 -0.077 0.000 1.017 14 I CA -0.533 60.694 61.300 -0.120 0.000 1.098 14 I CB 1.918 39.803 38.000 -0.191 0.000 1.279 14 I HN 0.468 nan 8.210 nan 0.000 0.437 15 c N 3.902 122.463 118.600 -0.065 0.000 2.295 15 c HA 0.427 4.997 4.570 0.000 0.000 0.331 15 c C 0.027 174.077 174.090 -0.066 0.000 1.280 15 c CA -0.395 55.907 56.329 -0.045 0.000 1.746 15 c CB -0.355 42.122 42.510 -0.055 0.000 2.328 15 c HN 0.621 nan 8.230 nan 0.000 0.521 16 H N 4.007 122.997 119.070 -0.132 0.000 2.492 16 H HA 0.224 4.780 4.556 0.000 0.000 0.345 16 H C -1.562 173.709 175.328 -0.095 0.000 1.136 16 H CA -1.131 54.831 56.048 -0.143 0.000 1.202 16 H CB 2.365 31.996 29.762 -0.218 0.000 1.524 16 H HN 0.453 nan 8.280 nan 0.000 0.506 17 P HA -0.084 nan 4.420 nan 0.000 0.221 17 P C 0.899 178.232 177.300 0.056 0.000 1.150 17 P CA 0.832 63.934 63.100 0.002 0.000 0.800 17 P CB 0.946 32.639 31.700 -0.012 0.000 0.787 18 V N -2.495 117.476 119.914 0.096 0.000 3.177 18 V HA 0.227 4.348 4.120 0.000 0.000 0.220 18 V C 0.517 176.777 176.094 0.276 0.000 1.395 18 V CA 0.434 62.848 62.300 0.189 0.000 1.317 18 V CB 0.207 32.208 31.823 0.297 0.000 1.148 18 V HN 0.036 nan 8.190 nan 0.000 0.499 19 F N -1.366 118.630 119.950 0.077 0.000 2.631 19 F HA 0.743 5.270 4.527 -0.000 0.000 0.308 19 F C -0.800 175.009 175.800 0.016 0.000 1.097 19 F CA -1.313 56.714 58.000 0.044 0.000 0.952 19 F CB 0.797 39.816 39.000 0.032 0.000 1.307 19 F HN -0.165 nan 8.300 nan 0.000 0.450 20 c N 3.375 121.957 118.600 -0.030 0.000 2.499 20 c HA 0.506 5.076 4.570 0.000 0.000 0.386 20 c C -1.995 172.080 174.090 -0.024 0.000 1.293 20 c CA -0.830 55.393 56.329 -0.176 0.000 1.884 20 c CB -0.072 42.427 42.510 -0.019 0.000 2.509 20 c HN 0.548 nan 8.230 nan 0.000 0.566 21 P HA 0.131 nan 4.420 nan 0.000 0.272 21 P C 1.070 178.391 177.300 0.035 0.000 1.223 21 P CA -0.325 62.812 63.100 0.062 0.000 0.784 21 P CB 0.383 32.053 31.700 -0.050 0.000 0.923 22 R N 2.926 123.451 120.500 0.043 0.000 2.174 22 R HA -0.211 4.129 4.340 0.000 0.000 0.253 22 R C 1.486 177.741 176.300 -0.076 0.000 1.165 22 R CA 1.632 57.732 56.100 -0.001 0.000 0.984 22 R CB -0.122 30.176 30.300 -0.004 0.000 0.873 22 R HN 0.490 nan 8.270 nan 0.000 0.456 23 R N -1.055 119.317 120.500 -0.213 0.000 2.310 23 R HA 0.020 4.360 4.340 0.000 0.000 0.202 23 R C -0.044 176.077 176.300 -0.298 0.000 0.933 23 R CA 0.218 56.153 56.100 -0.274 0.000 1.054 23 R CB -0.200 29.882 30.300 -0.363 0.000 0.985 23 R HN 0.191 nan 8.270 nan 0.000 0.489 24 Y N 1.176 121.447 120.300 -0.049 0.000 2.496 24 Y HA 0.399 4.949 4.550 0.000 0.000 0.331 24 Y C 0.245 176.122 175.900 -0.038 0.000 1.140 24 Y CA -1.264 56.802 58.100 -0.055 0.000 1.166 24 Y CB 1.672 40.070 38.460 -0.103 0.000 1.249 24 Y HN -0.219 nan 8.280 nan 0.000 0.479 25 K N 1.763 122.254 120.400 0.152 0.000 2.159 25 K HA 0.222 4.542 4.320 0.000 0.000 0.266 25 K C -0.853 175.781 176.600 0.057 0.000 0.975 25 K CA -0.732 55.603 56.287 0.080 0.000 0.865 25 K CB 1.246 33.779 32.500 0.054 0.000 1.087 25 K HN 0.729 nan 8.250 nan 0.000 0.446 26 Q N 4.609 124.434 119.800 0.043 0.000 2.296 26 Q HA 0.150 4.490 4.340 0.000 0.000 0.262 26 Q C 0.295 176.306 176.000 0.017 0.000 0.981 26 Q CA -0.051 55.766 55.803 0.024 0.000 0.905 26 Q CB 0.566 29.324 28.738 0.032 0.000 1.186 26 Q HN 0.816 nan 8.270 nan 0.000 0.399 27 I N 0.546 121.119 120.570 0.006 0.000 4.154 27 I HA 0.586 4.756 4.170 0.000 0.000 0.334 27 I C 0.476 176.595 176.117 0.003 0.000 1.371 27 I CA -0.052 61.251 61.300 0.005 0.000 1.110 27 I CB 0.860 38.860 38.000 0.000 0.000 1.085 27 I HN 0.642 nan 8.210 nan 0.000 0.398 28 G N 1.183 109.985 108.800 0.003 0.000 2.399 28 G HA2 0.375 4.335 3.960 0.000 0.000 0.256 28 G HA3 0.375 4.335 3.960 0.000 0.000 0.256 28 G C -0.882 174.021 174.900 0.005 0.000 1.236 28 G CA 0.122 45.224 45.100 0.004 0.000 0.914 28 G HN 0.311 nan 8.290 nan 0.000 0.482 29 T N -3.318 111.238 114.554 0.004 0.000 2.888 29 T HA 0.537 4.887 4.350 0.000 0.000 0.288 29 T C -0.287 174.413 174.700 -0.001 0.000 1.063 29 T CA -0.186 61.918 62.100 0.006 0.000 1.010 29 T CB 1.673 70.547 68.868 0.010 0.000 1.214 29 T HN 1.038 nan 8.240 nan 0.000 0.533 30 c N 1.384 119.983 118.600 -0.001 0.000 2.422 30 c HA 0.763 5.333 4.570 0.000 0.000 0.301 30 c C 1.925 176.011 174.090 -0.006 0.000 1.444 30 c CA 0.105 56.430 56.329 -0.008 0.000 1.771 30 c CB -1.584 40.917 42.510 -0.015 0.000 2.834 30 c HN 1.359 nan 8.230 nan 0.000 0.545 31 G N 1.519 110.318 108.800 -0.002 0.000 4.655 31 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 31 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 31 G C 0.179 175.080 174.900 0.001 0.000 1.403 31 G CA 0.268 45.367 45.100 -0.001 0.000 0.931 31 G HN 0.546 nan 8.290 nan 0.000 0.654 32 L N 4.759 125.982 121.223 -0.000 0.000 2.601 32 L HA 0.440 4.780 4.340 0.000 0.000 0.277 32 L C -1.658 175.217 176.870 0.008 0.000 1.219 32 L CA -0.638 54.204 54.840 0.002 0.000 0.915 32 L CB 0.010 42.069 42.059 -0.001 0.000 1.160 32 L HN 0.246 nan 8.230 nan 0.000 0.494 33 P HA 0.174 nan 4.420 nan 0.000 0.264 33 P C 0.632 177.946 177.300 0.022 0.000 1.183 33 P CA 1.095 64.205 63.100 0.015 0.000 0.763 33 P CB 0.676 32.385 31.700 0.014 0.000 0.807 34 G N 1.582 110.399 108.800 0.029 0.000 2.241 34 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 34 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 34 G C 0.399 175.329 174.900 0.050 0.000 0.998 34 G CA 0.311 45.437 45.100 0.044 0.000 0.621 34 G HN 0.803 nan 8.290 nan 0.000 0.519 35 T N -0.287 114.286 114.554 0.033 0.000 2.899 35 T HA 0.630 4.980 4.350 0.000 0.000 0.295 35 T C -0.225 174.492 174.700 0.029 0.000 1.033 35 T CA -0.052 62.065 62.100 0.029 0.000 1.084 35 T CB 2.054 70.928 68.868 0.009 0.000 0.979 35 T HN 0.284 nan 8.240 nan 0.000 0.532 36 K N 1.012 121.431 120.400 0.031 0.000 2.378 36 K HA 0.420 4.740 4.320 0.000 0.000 0.252 36 K C -1.014 175.587 176.600 0.001 0.000 0.931 36 K CA -0.633 55.666 56.287 0.021 0.000 0.794 36 K CB 1.980 34.497 32.500 0.029 0.000 1.181 36 K HN 0.796 nan 8.250 nan 0.000 0.425 37 c N 3.304 121.897 118.600 -0.011 0.000 2.303 37 c HA 0.468 5.038 4.570 0.000 0.000 0.341 37 c C 0.033 174.092 174.090 -0.052 0.000 1.244 37 c CA -0.223 56.087 56.329 -0.031 0.000 1.765 37 c CB -1.350 41.146 42.510 -0.023 0.000 2.379 37 c HN 0.735 nan 8.230 nan 0.000 0.530 38 c N 6.121 124.656 118.600 -0.108 0.000 2.455 38 c HA 0.759 5.330 4.570 0.000 0.000 0.320 38 c C -0.321 173.648 174.090 -0.202 0.000 1.226 38 c CA -0.708 55.517 56.329 -0.173 0.000 1.569 38 c CB 0.875 43.164 42.510 -0.368 0.000 2.200 38 c HN 0.917 nan 8.230 nan 0.000 0.491 39 K N 1.979 122.338 120.400 -0.069 0.000 2.523 39 K HA 0.339 4.659 4.320 0.000 0.000 0.257 39 K C -1.099 175.572 176.600 0.119 0.000 0.932 39 K CA -0.545 55.738 56.287 -0.007 0.000 0.812 39 K CB 1.369 33.864 32.500 -0.008 0.000 1.326 39 K HN 0.717 nan 8.250 nan 0.000 0.433 40 K N 3.340 123.842 120.400 0.171 0.000 2.448 40 K HA 0.105 4.426 4.320 0.000 0.000 0.278 40 K C -2.091 174.554 176.600 0.075 0.000 1.009 40 K CA -1.102 55.274 56.287 0.148 0.000 0.995 40 K CB 0.053 32.629 32.500 0.127 0.000 0.917 40 K HN 0.392 nan 8.250 nan 0.000 0.481 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.121 63.100 0.035 0.000 0.000 41 P CB 0.000 31.715 31.700 0.025 0.000 0.000