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 1ldt_1_L DATA FIRST_RESID 1 DATA SEQUENCE KKVcAcPKIL KPVcGSDGRT YANScIARcN GVSIKSEGSc PTGILN 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.620 176.600 0.034 0.000 0.988 1 K CA 0.000 56.304 56.287 0.029 0.000 0.838 1 K CB 0.000 32.513 32.500 0.022 0.000 1.064 2 K N 1.429 121.842 120.400 0.021 0.000 4.021 2 K HA -0.069 4.251 4.320 0.000 0.000 0.363 2 K C -1.423 175.184 176.600 0.012 0.000 1.144 2 K CA 0.607 56.902 56.287 0.012 0.000 1.015 2 K CB -1.276 31.230 32.500 0.011 0.000 1.492 2 K HN 0.235 nan 8.250 nan 0.000 0.432 3 V N 1.939 121.859 119.914 0.010 0.000 2.713 3 V HA 0.887 5.007 4.120 0.000 0.000 0.307 3 V C 0.096 176.190 176.094 -0.000 0.000 1.052 3 V CA 0.150 62.455 62.300 0.009 0.000 0.967 3 V CB 1.687 33.517 31.823 0.013 0.000 1.019 3 V HN 0.687 nan 8.190 nan 0.000 0.459 4 c N 3.182 121.780 118.600 -0.003 0.000 3.318 4 c HA 0.831 5.401 4.570 0.000 0.000 0.329 4 c C 0.377 174.464 174.090 -0.005 0.000 1.449 4 c CA -0.526 55.798 56.329 -0.008 0.000 1.397 4 c CB 1.584 44.083 42.510 -0.018 0.000 1.810 4 c HN 1.226 nan 8.230 nan 0.000 0.449 5 A N 0.654 123.470 122.820 -0.007 0.000 2.437 5 A HA 0.559 4.879 4.320 0.000 0.000 0.303 5 A C -0.320 177.260 177.584 -0.006 0.000 1.324 5 A CA 0.179 52.213 52.037 -0.004 0.000 0.983 5 A CB -0.760 18.237 19.000 -0.005 0.000 1.142 5 A HN 0.866 nan 8.150 nan 0.000 0.541 6 c N 3.492 122.091 118.600 -0.003 0.000 2.802 6 c HA 0.726 5.296 4.570 0.000 0.000 0.307 6 c C -2.046 172.045 174.090 0.002 0.000 1.222 6 c CA -0.839 55.489 56.329 -0.002 0.000 1.580 6 c CB 1.777 44.286 42.510 -0.002 0.000 2.119 6 c HN 0.845 nan 8.230 nan 0.000 0.479 7 P HA 0.211 nan 4.420 nan 0.000 0.272 7 P C -0.663 176.641 177.300 0.007 0.000 1.223 7 P CA 0.023 63.125 63.100 0.004 0.000 0.784 7 P CB 0.654 32.355 31.700 0.003 0.000 0.923 8 K N 1.413 121.818 120.400 0.007 0.000 2.911 8 K HA 0.249 4.569 4.320 0.000 0.000 0.239 8 K C 0.657 177.263 176.600 0.011 0.000 1.090 8 K CA -0.235 56.058 56.287 0.010 0.000 1.225 8 K CB -0.477 32.028 32.500 0.008 0.000 1.087 8 K HN 0.473 nan 8.250 nan 0.000 0.464 9 I N 1.079 121.656 120.570 0.011 0.000 2.532 9 I HA 0.124 4.294 4.170 0.000 0.000 0.292 9 I C -0.829 175.298 176.117 0.016 0.000 1.014 9 I CA -1.007 60.300 61.300 0.012 0.000 1.340 9 I CB 0.792 38.798 38.000 0.010 0.000 1.422 9 I HN 0.019 nan 8.210 nan 0.000 0.528 10 L N 8.316 129.548 121.223 0.015 0.000 2.283 10 L HA 0.420 4.760 4.340 0.000 0.000 0.281 10 L C -0.692 176.189 176.870 0.017 0.000 1.033 10 L CA 0.091 54.941 54.840 0.017 0.000 0.848 10 L CB 0.067 42.134 42.059 0.013 0.000 1.226 10 L HN 0.603 nan 8.230 nan 0.000 0.429 11 K N 6.158 126.571 120.400 0.023 0.000 2.950 11 K HA 0.456 4.776 4.320 0.000 0.000 0.199 11 K C -2.726 173.894 176.600 0.033 0.000 1.144 11 K CA -1.425 54.875 56.287 0.022 0.000 0.983 11 K CB 1.071 33.582 32.500 0.019 0.000 1.187 11 K HN 0.293 nan 8.250 nan 0.000 0.595 12 P HA -0.110 nan 4.420 nan 0.000 0.266 12 P C -0.757 176.573 177.300 0.049 0.000 1.186 12 P CA -0.251 62.873 63.100 0.041 0.000 0.767 12 P CB 0.722 32.435 31.700 0.020 0.000 0.820 13 V N 0.200 120.161 119.914 0.079 0.000 3.078 13 V HA 0.610 4.730 4.120 0.000 0.000 0.311 13 V C -0.753 175.402 176.094 0.103 0.000 1.138 13 V CA -0.956 61.395 62.300 0.086 0.000 1.007 13 V CB 1.773 33.654 31.823 0.096 0.000 1.045 13 V HN 0.695 nan 8.190 nan 0.000 0.432 14 c N 1.996 120.645 118.600 0.082 0.000 2.365 14 c HA 1.003 5.573 4.570 0.000 0.000 0.349 14 c C 1.019 175.181 174.090 0.120 0.000 1.191 14 c CA 0.830 57.202 56.329 0.072 0.000 2.114 14 c CB 0.535 43.067 42.510 0.036 0.000 2.367 14 c HN 1.482 nan 8.230 nan 0.000 0.530 15 G N 2.278 111.157 108.800 0.131 0.000 3.302 15 G HA2 0.588 4.548 3.960 0.000 0.000 0.170 15 G HA3 0.588 4.548 3.960 0.000 0.000 0.170 15 G C -0.707 174.251 174.900 0.097 0.000 1.119 15 G CA -0.117 45.082 45.100 0.164 0.000 0.826 15 G HN 0.811 nan 8.290 nan 0.000 0.646 16 S N -0.413 115.350 115.700 0.106 0.000 2.672 16 S HA 0.482 4.952 4.470 0.000 0.000 0.276 16 S C 0.487 175.116 174.600 0.049 0.000 1.207 16 S CA 0.623 58.861 58.200 0.063 0.000 1.002 16 S CB 1.722 64.956 63.200 0.058 0.000 0.998 16 S HN 0.880 nan 8.310 nan 0.000 0.542 17 D N 0.798 121.216 120.400 0.029 0.000 4.271 17 D HA -0.220 4.420 4.640 0.000 0.000 0.214 17 D C 0.722 177.025 176.300 0.006 0.000 1.148 17 D CA 2.798 56.807 54.000 0.017 0.000 2.322 17 D CB -1.437 39.374 40.800 0.018 0.000 1.183 17 D HN 1.036 nan 8.370 nan 0.000 0.405 18 G N -0.805 107.994 108.800 -0.002 0.000 4.718 18 G HA2 0.108 4.068 3.960 0.000 0.000 0.221 18 G HA3 0.108 4.068 3.960 0.000 0.000 0.221 18 G C -0.356 174.512 174.900 -0.052 0.000 0.720 18 G CA -0.005 45.084 45.100 -0.019 0.000 1.094 18 G HN 0.398 nan 8.290 nan 0.000 0.760 19 R N 0.904 121.358 120.500 -0.076 0.000 2.368 19 R HA 0.619 4.959 4.340 0.000 0.000 0.302 19 R C -0.341 175.788 176.300 -0.286 0.000 1.002 19 R CA -0.158 55.821 56.100 -0.201 0.000 0.929 19 R CB 1.651 31.793 30.300 -0.263 0.000 1.073 19 R HN 0.133 nan 8.270 nan 0.000 0.464 20 T N 1.935 116.290 114.554 -0.331 0.000 2.859 20 T HA 0.436 4.786 4.350 0.000 0.000 0.281 20 T C -0.984 173.455 174.700 -0.434 0.000 1.005 20 T CA -0.468 61.481 62.100 -0.251 0.000 1.025 20 T CB 0.532 69.340 68.868 -0.099 0.000 0.977 20 T HN 0.344 nan 8.240 nan 0.000 0.458 21 Y N 2.071 122.371 120.300 -0.000 0.000 2.457 21 Y HA 0.593 5.143 4.550 -0.000 0.000 0.333 21 Y C 1.522 177.422 175.900 -0.000 0.000 1.119 21 Y CA -0.686 57.414 58.100 -0.000 0.000 1.143 21 Y CB 1.349 39.809 38.460 -0.000 0.000 1.230 21 Y HN 0.806 nan 8.280 nan 0.000 0.469 22 A N 2.184 125.099 122.820 0.158 0.000 1.917 22 A HA -0.193 4.127 4.320 0.000 0.000 0.219 22 A C 0.379 178.011 177.584 0.080 0.000 1.182 22 A CA 2.427 54.516 52.037 0.087 0.000 0.633 22 A CB -0.876 18.167 19.000 0.072 0.000 0.819 22 A HN 0.911 nan 8.150 nan 0.000 0.448 23 N N -4.312 114.446 118.700 0.098 0.000 3.020 23 N HA 0.258 4.998 4.740 0.000 0.000 0.248 23 N C 0.325 175.865 175.510 0.050 0.000 1.480 23 N CA 0.144 53.231 53.050 0.061 0.000 0.874 23 N CB 0.280 38.788 38.487 0.034 0.000 1.433 23 N HN 0.051 nan 8.380 nan 0.000 0.530 24 S N -1.153 114.560 115.700 0.021 0.000 2.368 24 S HA -0.215 4.255 4.470 0.000 0.000 0.225 24 S C 1.939 176.513 174.600 -0.044 0.000 1.030 24 S CA 1.163 59.357 58.200 -0.009 0.000 0.999 24 S CB -1.028 62.169 63.200 -0.006 0.000 0.844 24 S HN 0.738 nan 8.310 nan 0.000 0.459 25 c N 1.643 120.225 118.600 -0.029 0.000 2.413 25 c HA 0.012 4.582 4.570 0.000 0.000 0.276 25 c C 2.571 176.621 174.090 -0.067 0.000 1.248 25 c CA 0.910 57.216 56.329 -0.040 0.000 1.742 25 c CB -1.651 40.846 42.510 -0.020 0.000 2.017 25 c HN 0.692 nan 8.230 nan 0.000 0.481 26 I N 1.163 121.700 120.570 -0.055 0.000 2.315 26 I HA -0.124 4.046 4.170 0.000 0.000 0.248 26 I C 2.879 178.826 176.117 -0.284 0.000 1.117 26 I CA 1.414 62.666 61.300 -0.080 0.000 1.404 26 I CB -0.708 37.312 38.000 0.033 0.000 1.071 26 I HN 0.437 nan 8.210 nan 0.000 0.419 27 A N 1.416 124.012 122.820 -0.374 0.000 1.851 27 A HA -0.227 4.093 4.320 0.000 0.000 0.216 27 A C 2.375 179.707 177.584 -0.419 0.000 1.195 27 A CA 1.679 53.294 52.037 -0.702 0.000 0.622 27 A CB -0.710 18.071 19.000 -0.365 0.000 0.831 27 A HN 0.309 nan 8.150 nan 0.000 0.444 28 R N -1.027 119.341 120.500 -0.221 0.000 2.159 28 R HA -0.166 4.174 4.340 0.000 0.000 0.237 28 R C 2.303 178.524 176.300 -0.131 0.000 1.131 28 R CA 1.209 57.224 56.100 -0.141 0.000 0.982 28 R CB -1.101 29.147 30.300 -0.087 0.000 0.868 28 R HN 0.725 nan 8.270 nan 0.000 0.453 29 c N 1.294 119.809 118.600 -0.142 0.000 2.413 29 c HA -0.111 4.459 4.570 0.000 0.000 0.277 29 c C 2.231 176.259 174.090 -0.104 0.000 1.228 29 c CA 1.025 57.293 56.329 -0.101 0.000 1.731 29 c CB -0.967 41.492 42.510 -0.085 0.000 2.042 29 c HN 0.508 nan 8.230 nan 0.000 0.468 30 N N -0.231 118.373 118.700 -0.161 0.000 2.080 30 N HA 0.052 4.792 4.740 0.000 0.000 0.189 30 N C 1.574 177.030 175.510 -0.091 0.000 1.036 30 N CA 2.066 55.047 53.050 -0.116 0.000 0.846 30 N CB -0.204 38.197 38.487 -0.144 0.000 1.015 30 N HN 0.796 nan 8.380 nan 0.000 0.423 31 G N -0.158 108.565 108.800 -0.129 0.000 3.514 31 G HA2 -0.185 3.775 3.960 0.000 0.000 0.197 31 G HA3 -0.185 3.775 3.960 0.000 0.000 0.197 31 G C -0.078 174.773 174.900 -0.082 0.000 1.098 31 G CA -0.213 44.840 45.100 -0.078 0.000 0.884 31 G HN 0.119 nan 8.290 nan 0.000 0.433 32 V N 3.609 123.469 119.914 -0.090 0.000 2.717 32 V HA 0.243 4.363 4.120 0.000 0.000 0.302 32 V C 1.291 177.357 176.094 -0.047 0.000 1.097 32 V CA 1.026 63.306 62.300 -0.034 0.000 1.262 32 V CB 0.385 32.246 31.823 0.064 0.000 0.846 32 V HN 1.085 nan 8.190 nan 0.000 0.485 33 S N 6.342 122.040 115.700 -0.002 0.000 2.528 33 S HA 0.434 4.904 4.470 0.000 0.000 0.277 33 S C 0.095 174.707 174.600 0.020 0.000 1.297 33 S CA -0.855 57.344 58.200 -0.002 0.000 1.052 33 S CB 0.572 63.775 63.200 0.005 0.000 0.917 33 S HN 0.719 nan 8.310 nan 0.000 0.492 34 I N -0.021 120.556 120.570 0.011 0.000 2.577 34 I HA 0.210 4.380 4.170 0.000 0.000 0.299 34 I C 1.218 177.354 176.117 0.031 0.000 1.157 34 I CA -0.498 60.820 61.300 0.030 0.000 1.418 34 I CB -0.068 37.942 38.000 0.017 0.000 1.467 34 I HN 0.664 nan 8.210 nan 0.000 0.624 35 K N 3.982 124.407 120.400 0.042 0.000 2.057 35 K HA -0.042 4.278 4.320 0.000 0.000 0.207 35 K C 0.644 177.259 176.600 0.025 0.000 1.049 35 K CA 1.195 57.500 56.287 0.031 0.000 0.931 35 K CB 0.147 32.668 32.500 0.035 0.000 0.714 35 K HN 0.791 nan 8.250 nan 0.000 0.440 36 S N -1.501 114.217 115.700 0.030 0.000 2.615 36 S HA 0.155 4.625 4.470 0.000 0.000 0.268 36 S C -2.025 172.591 174.600 0.028 0.000 1.146 36 S CA -0.984 57.230 58.200 0.023 0.000 0.818 36 S CB 0.995 64.206 63.200 0.018 0.000 1.111 36 S HN 0.245 nan 8.310 nan 0.000 0.465 37 E N 0.654 120.867 120.200 0.022 0.000 2.259 37 E HA 0.554 4.904 4.350 0.000 0.000 0.281 37 E C 0.068 176.680 176.600 0.020 0.000 1.027 37 E CA 0.560 56.974 56.400 0.024 0.000 0.838 37 E CB 0.913 30.624 29.700 0.018 0.000 1.066 37 E HN 1.165 nan 8.360 nan 0.000 0.401 38 G N 2.299 111.113 108.800 0.023 0.000 2.440 38 G HA2 -0.135 3.825 3.960 0.000 0.000 0.684 38 G HA3 -0.135 3.825 3.960 0.000 0.000 0.684 38 G C -0.464 174.444 174.900 0.014 0.000 1.309 38 G CA -0.450 44.659 45.100 0.016 0.000 0.931 38 G HN 0.536 nan 8.290 nan 0.000 0.612 39 S N -1.404 114.298 115.700 0.004 0.000 2.633 39 S HA 0.691 5.161 4.470 0.000 0.000 0.257 39 S C 0.558 175.151 174.600 -0.011 0.000 1.265 39 S CA 0.650 58.845 58.200 -0.009 0.000 0.980 39 S CB 0.635 63.825 63.200 -0.016 0.000 1.017 39 S HN 2.228 nan 8.310 nan 0.000 0.577 40 c N -0.792 117.794 118.600 -0.023 0.000 3.234 40 c HA 0.413 4.983 4.570 0.000 0.000 0.439 40 c C -2.592 171.479 174.090 -0.030 0.000 0.946 40 c CA -1.631 54.687 56.329 -0.019 0.000 1.193 40 c CB -0.230 42.273 42.510 -0.011 0.000 1.579 40 c HN 0.588 nan 8.230 nan 0.000 0.614 41 P HA -0.064 nan 4.420 nan 0.000 0.215 41 P C 0.818 178.109 177.300 -0.015 0.000 1.113 41 P CA 2.120 65.211 63.100 -0.015 0.000 0.888 41 P CB -0.136 31.558 31.700 -0.010 0.000 0.553 42 T N -3.385 111.163 114.554 -0.011 0.000 3.945 42 T HA 0.542 4.892 4.350 0.000 0.000 0.306 42 T C 0.594 175.289 174.700 -0.008 0.000 1.475 42 T CA -0.058 62.037 62.100 -0.010 0.000 1.177 42 T CB -1.412 67.451 68.868 -0.007 0.000 1.272 42 T HN 0.536 nan 8.240 nan 0.000 0.930 43 G N 2.735 111.528 108.800 -0.011 0.000 5.580 43 G HA2 0.464 4.424 3.960 0.000 0.000 0.197 43 G HA3 0.464 4.424 3.960 0.000 0.000 0.197 43 G C -0.265 174.623 174.900 -0.020 0.000 0.741 43 G CA -0.266 44.828 45.100 -0.010 0.000 0.692 43 G HN 1.246 nan 8.290 nan 0.000 0.300 44 I N -3.526 117.030 120.570 -0.023 0.000 1.893 44 I HA 0.224 4.394 4.170 0.000 0.000 0.319 44 I C -1.349 174.750 176.117 -0.030 0.000 2.820 44 I CA -1.128 60.151 61.300 -0.034 0.000 0.966 44 I CB 0.440 38.405 38.000 -0.058 0.000 2.159 44 I HN -0.133 nan 8.210 nan 0.000 0.682 45 L N 1.503 122.708 121.223 -0.031 0.000 3.333 45 L HA 0.555 4.895 4.340 0.000 0.000 0.299 45 L C 0.242 177.095 176.870 -0.028 0.000 1.256 45 L CA -0.712 54.113 54.840 -0.024 0.000 1.037 45 L CB -1.638 40.410 42.059 -0.018 0.000 1.423 45 L HN 0.971 nan 8.230 nan 0.000 0.605 46 N N 0.000 118.677 118.700 -0.039 0.000 1.763 46 N HA 0.000 4.740 4.740 0.000 0.000 0.220 46 N CA 0.000 53.024 53.050 -0.044 0.000 0.885 46 N CB 0.000 38.466 38.487 -0.034 0.000 1.341 46 N HN 0.000 nan 8.380 nan 0.000 0.667