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 1h59_1_A DATA FIRST_RESID 2 DATA SEQUENCE PETLcGAELV DALQFVcGDR GFYFNKPTGY XXXXXXXXXT GIVDEccFRS DATA SEQUENCE cDLRRLEMYc APL 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 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.303 177.300 0.005 0.000 1.155 2 P CA 0.000 63.106 63.100 0.011 0.000 0.800 2 P CB 0.000 31.711 31.700 0.018 0.000 0.726 3 E N 1.880 122.080 120.200 0.000 0.000 2.392 3 E HA 0.415 4.762 4.350 -0.006 0.000 0.264 3 E C -0.369 176.221 176.600 -0.016 0.000 1.024 3 E CA 0.155 56.550 56.400 -0.009 0.000 0.903 3 E CB 0.685 30.380 29.700 -0.010 0.000 0.963 3 E HN 0.535 nan 8.360 nan 0.000 0.432 4 T N 1.870 116.407 114.554 -0.030 0.000 2.906 4 T HA 0.601 4.947 4.350 -0.006 0.000 0.295 4 T C -0.474 174.185 174.700 -0.069 0.000 1.061 4 T CA -0.985 61.083 62.100 -0.052 0.000 1.000 4 T CB 1.008 69.838 68.868 -0.064 0.000 1.103 4 T HN 0.390 nan 8.240 nan 0.000 0.486 5 L N 1.307 122.474 121.223 -0.093 0.000 2.438 5 L HA 0.687 5.023 4.340 -0.006 0.000 0.270 5 L C -0.921 175.871 176.870 -0.129 0.000 0.972 5 L CA -0.705 54.078 54.840 -0.094 0.000 0.831 5 L CB 1.897 43.909 42.059 -0.079 0.000 1.273 5 L HN 0.931 nan 8.230 nan 0.000 0.405 6 c N 1.306 119.831 118.600 -0.124 0.000 3.108 6 c HA 0.894 5.461 4.570 -0.006 0.000 0.321 6 c C 1.018 175.056 174.090 -0.087 0.000 1.357 6 c CA 0.056 56.298 56.329 -0.145 0.000 1.562 6 c CB 1.079 43.470 42.510 -0.198 0.000 2.003 6 c HN 1.082 nan 8.230 nan 0.000 0.460 7 G N 1.109 109.865 108.800 -0.073 0.000 2.594 7 G HA2 -0.013 3.943 3.960 -0.006 0.000 0.297 7 G HA3 -0.013 3.943 3.960 -0.006 0.000 0.297 7 G C 1.130 176.024 174.900 -0.011 0.000 1.273 7 G CA 0.758 45.836 45.100 -0.037 0.000 0.974 7 G HN 1.858 nan 8.290 nan 0.000 0.552 8 A N -0.976 121.840 122.820 -0.006 0.000 1.940 8 A HA -0.002 4.315 4.320 -0.006 0.000 0.219 8 A C 2.196 179.779 177.584 -0.002 0.000 1.176 8 A CA 2.442 54.484 52.037 0.009 0.000 0.631 8 A CB -0.539 18.463 19.000 0.004 0.000 0.814 8 A HN 0.786 nan 8.150 nan 0.000 0.446 9 E N -0.898 119.289 120.200 -0.022 0.000 2.106 9 E HA -0.167 4.179 4.350 -0.006 0.000 0.192 9 E C 1.915 178.488 176.600 -0.045 0.000 0.984 9 E CA 1.108 57.486 56.400 -0.036 0.000 0.806 9 E CB -0.225 29.447 29.700 -0.046 0.000 0.750 9 E HN 0.544 nan 8.360 nan 0.000 0.458 10 L N 0.638 121.834 121.223 -0.046 0.000 2.056 10 L HA -0.131 4.205 4.340 -0.006 0.000 0.207 10 L C 2.149 178.973 176.870 -0.078 0.000 1.078 10 L CA 1.337 56.138 54.840 -0.065 0.000 0.749 10 L CB -0.261 41.763 42.059 -0.058 0.000 0.901 10 L HN -0.085 nan 8.230 nan 0.000 0.433 11 V N -0.057 119.854 119.914 -0.005 0.000 2.358 11 V HA -0.250 3.867 4.120 -0.006 0.000 0.246 11 V C 2.267 178.336 176.094 -0.041 0.000 1.047 11 V CA 1.875 64.189 62.300 0.024 0.000 1.035 11 V CB -0.816 31.117 31.823 0.183 0.000 0.658 11 V HN 0.431 nan 8.190 nan 0.000 0.452 12 D N 0.549 120.943 120.400 -0.009 0.000 2.117 12 D HA -0.117 4.519 4.640 -0.006 0.000 0.197 12 D C 2.235 178.528 176.300 -0.013 0.000 0.987 12 D CA 1.633 55.634 54.000 0.002 0.000 0.829 12 D CB -0.355 40.439 40.800 -0.010 0.000 0.961 12 D HN 0.431 nan 8.370 nan 0.000 0.460 13 A N 0.575 123.365 122.820 -0.050 0.000 1.902 13 A HA -0.126 4.190 4.320 -0.006 0.000 0.217 13 A C 2.383 179.922 177.584 -0.075 0.000 1.181 13 A CA 0.911 52.935 52.037 -0.022 0.000 0.623 13 A CB -0.772 18.198 19.000 -0.050 0.000 0.818 13 A HN 0.205 nan 8.150 nan 0.000 0.443 14 L N -1.098 119.952 121.223 -0.288 0.000 2.046 14 L HA -0.236 4.100 4.340 -0.006 0.000 0.208 14 L C 2.878 179.458 176.870 -0.483 0.000 1.077 14 L CA 1.777 56.258 54.840 -0.599 0.000 0.747 14 L CB -0.404 40.862 42.059 -1.322 0.000 0.896 14 L HN 0.526 nan 8.230 nan 0.000 0.432 15 Q N -0.173 119.466 119.800 -0.268 0.000 2.084 15 Q HA -0.257 4.080 4.340 -0.006 0.000 0.202 15 Q C 2.003 178.063 176.000 0.100 0.000 0.978 15 Q CA 1.891 57.745 55.803 0.086 0.000 0.844 15 Q CB -0.400 28.445 28.738 0.178 0.000 0.898 15 Q HN 0.404 nan 8.270 nan 0.000 0.426 16 F N -0.607 119.309 119.950 -0.057 0.000 2.113 16 F HA -0.103 4.423 4.527 -0.001 0.000 0.297 16 F C 1.835 177.612 175.800 -0.039 0.000 1.103 16 F CA 1.312 59.290 58.000 -0.037 0.000 1.248 16 F CB -0.481 38.493 39.000 -0.043 0.000 0.999 16 F HN -0.021 nan 8.300 nan 0.000 0.475 17 V N -0.726 119.120 119.914 -0.113 0.000 2.307 17 V HA -0.325 3.791 4.120 -0.006 0.000 0.245 17 V C 2.512 178.508 176.094 -0.164 0.000 1.045 17 V CA 1.984 64.169 62.300 -0.193 0.000 1.024 17 V CB -0.947 30.826 31.823 -0.084 0.000 0.651 17 V HN 0.541 nan 8.190 nan 0.000 0.449 18 c N -0.568 117.976 118.600 -0.092 0.000 2.485 18 c HA 0.437 5.004 4.570 -0.006 0.000 0.277 18 c C 1.934 176.016 174.090 -0.014 0.000 1.376 18 c CA -0.011 56.305 56.329 -0.022 0.000 1.759 18 c CB -1.219 41.342 42.510 0.086 0.000 1.970 18 c HN 0.826 nan 8.230 nan 0.000 0.509 19 G N 2.420 111.212 108.800 -0.014 0.000 2.596 19 G HA2 -0.391 3.565 3.960 -0.006 0.000 0.295 19 G HA3 -0.391 3.565 3.960 -0.006 0.000 0.295 19 G C 0.376 175.287 174.900 0.017 0.000 1.240 19 G CA 1.043 46.136 45.100 -0.011 0.000 0.985 19 G HN 0.550 nan 8.290 nan 0.000 0.555 20 D N 0.275 120.670 120.400 -0.007 0.000 2.378 20 D HA 0.030 4.666 4.640 -0.006 0.000 0.222 20 D C 2.148 178.431 176.300 -0.028 0.000 0.980 20 D CA 1.376 55.368 54.000 -0.013 0.000 0.907 20 D CB -0.182 40.609 40.800 -0.016 0.000 0.899 20 D HN 0.641 nan 8.370 nan 0.000 0.527 21 R N 0.260 120.743 120.500 -0.027 0.000 2.115 21 R HA 0.221 4.558 4.340 -0.006 0.000 0.230 21 R C 1.321 177.568 176.300 -0.089 0.000 1.111 21 R CA 0.824 56.896 56.100 -0.046 0.000 0.976 21 R CB -0.424 29.854 30.300 -0.036 0.000 0.870 21 R HN 0.297 nan 8.270 nan 0.000 0.445 22 G N 0.221 108.982 108.800 -0.066 0.000 2.756 22 G HA2 -0.156 3.800 3.960 -0.006 0.000 0.678 22 G HA3 -0.156 3.800 3.960 -0.006 0.000 0.678 22 G C -0.522 174.268 174.900 -0.183 0.000 1.349 22 G CA -0.326 44.648 45.100 -0.210 0.000 0.847 22 G HN 0.302 nan 8.290 nan 0.000 0.548 23 F N -2.855 116.879 119.950 -0.359 0.000 2.711 23 F HA 0.846 5.370 4.527 -0.006 0.000 0.313 23 F C -1.114 174.364 175.800 -0.537 0.000 1.141 23 F CA -2.111 55.629 58.000 -0.432 0.000 0.941 23 F CB 0.683 39.510 39.000 -0.288 0.000 1.349 23 F HN 0.652 nan 8.300 nan 0.000 0.464 24 Y N 0.165 120.541 120.300 0.125 0.000 2.587 24 Y HA 0.638 5.184 4.550 -0.006 0.000 0.337 24 Y C -0.059 175.874 175.900 0.054 0.000 1.065 24 Y CA -1.308 56.839 58.100 0.079 0.000 1.126 24 Y CB 1.405 39.952 38.460 0.144 0.000 1.279 24 Y HN 0.626 nan 8.280 nan 0.000 0.489 25 F N -0.559 119.658 119.950 0.445 0.000 2.537 25 F HA 0.082 4.605 4.527 -0.007 0.000 0.277 25 F C 1.855 177.801 175.800 0.243 0.000 1.013 25 F CA 0.323 58.487 58.000 0.274 0.000 1.332 25 F CB 0.016 39.128 39.000 0.187 0.000 1.108 25 F HN 0.432 nan 8.300 nan 0.000 0.679 26 N N -0.305 118.645 118.700 0.416 0.000 2.270 26 N HA -0.040 4.696 4.740 -0.006 0.000 0.181 26 N C -0.306 175.355 175.510 0.252 0.000 1.016 26 N CA 1.054 54.264 53.050 0.266 0.000 0.870 26 N CB 0.235 38.816 38.487 0.157 0.000 0.979 26 N HN -0.129 nan 8.380 nan 0.000 0.431 27 K N -0.300 120.255 120.400 0.258 0.000 2.532 27 K HA 0.390 4.706 4.320 -0.006 0.000 0.265 27 K C -2.802 173.816 176.600 0.029 0.000 0.948 27 K CA -1.771 54.597 56.287 0.134 0.000 0.842 27 K CB 1.865 34.344 32.500 -0.035 0.000 1.392 27 K HN -0.093 nan 8.250 nan 0.000 0.436 28 P HA 0.154 nan 4.420 nan 0.000 0.276 28 P C -0.417 176.767 177.300 -0.193 0.000 1.244 28 P CA -0.210 62.475 63.100 -0.692 0.000 0.801 28 P CB 0.496 31.728 31.700 -0.780 0.000 1.006 29 T N 0.870 115.375 114.554 -0.081 0.000 2.919 29 T HA 0.423 4.770 4.350 -0.006 0.000 0.302 29 T C 1.023 175.734 174.700 0.018 0.000 1.031 29 T CA 1.333 63.459 62.100 0.044 0.000 1.127 29 T CB 0.095 69.034 68.868 0.118 0.000 0.952 29 T HN 0.855 nan 8.240 nan 0.000 0.540 30 G N 2.117 110.941 108.800 0.041 0.000 2.588 30 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.273 30 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.273 30 G C -0.052 174.935 174.900 0.145 0.000 1.211 30 G CA 0.688 45.823 45.100 0.059 0.000 0.958 30 G HN 1.508 nan 8.290 nan 0.000 0.543 42 G N 0.704 109.634 108.800 0.217 0.000 2.507 42 G HA2 0.503 4.459 3.960 -0.006 0.000 0.271 42 G HA3 0.503 4.459 3.960 -0.006 0.000 0.271 42 G C 0.959 175.910 174.900 0.085 0.000 1.189 42 G CA -0.284 44.955 45.100 0.232 0.000 0.859 42 G HN 0.697 nan 8.290 nan 0.000 0.542 43 I N 1.772 122.211 120.570 -0.219 0.000 2.286 43 I HA -0.144 4.022 4.170 -0.006 0.000 0.248 43 I C 2.554 178.574 176.117 -0.162 0.000 1.115 43 I CA 1.160 62.134 61.300 -0.544 0.000 1.392 43 I CB 0.060 37.521 38.000 -0.898 0.000 1.065 43 I HN 0.235 nan 8.210 nan 0.000 0.418 44 V N 0.582 120.492 119.914 -0.008 0.000 2.343 44 V HA -0.281 3.835 4.120 -0.006 0.000 0.247 44 V C 2.288 178.410 176.094 0.047 0.000 1.051 44 V CA 2.144 64.448 62.300 0.008 0.000 1.036 44 V CB -0.867 30.995 31.823 0.065 0.000 0.654 44 V HN 0.408 nan 8.190 nan 0.000 0.451 45 D N -0.413 120.080 120.400 0.156 0.000 2.092 45 D HA -0.141 4.495 4.640 -0.006 0.000 0.193 45 D C 2.294 178.712 176.300 0.195 0.000 0.994 45 D CA 1.229 55.394 54.000 0.274 0.000 0.828 45 D CB -0.071 40.845 40.800 0.194 0.000 0.963 45 D HN 0.400 nan 8.370 nan 0.000 0.450 46 E N 0.316 120.580 120.200 0.107 0.000 2.001 46 E HA -0.129 4.217 4.350 -0.006 0.000 0.195 46 E C 2.536 179.153 176.600 0.028 0.000 1.002 46 E CA 0.565 57.015 56.400 0.083 0.000 0.819 46 E CB -0.906 28.849 29.700 0.091 0.000 0.769 46 E HN 0.265 nan 8.360 nan 0.000 0.454 47 c N 0.544 119.121 118.600 -0.039 0.000 2.413 47 c HA -0.142 4.425 4.570 -0.006 0.000 0.277 47 c C 3.065 177.080 174.090 -0.125 0.000 1.265 47 c CA 0.766 57.050 56.329 -0.076 0.000 1.752 47 c CB -0.892 41.552 42.510 -0.111 0.000 1.998 47 c HN 0.603 nan 8.230 nan 0.000 0.489 48 c N -0.810 117.660 118.600 -0.217 0.000 2.485 48 c HA 0.135 4.702 4.570 -0.006 0.000 0.278 48 c C 2.105 175.861 174.090 -0.558 0.000 1.356 48 c CA 0.652 56.710 56.329 -0.452 0.000 1.747 48 c CB -1.223 40.865 42.510 -0.703 0.000 2.001 48 c HN 0.583 nan 8.230 nan 0.000 0.501 49 F N 0.212 120.164 119.950 0.004 0.000 2.727 49 F HA 0.358 4.882 4.527 -0.005 0.000 0.302 49 F C 2.369 178.176 175.800 0.011 0.000 1.107 49 F CA 0.111 58.115 58.000 0.007 0.000 1.277 49 F CB -0.246 38.760 39.000 0.009 0.000 1.079 49 F HN 0.054 nan 8.300 nan 0.000 0.594 50 R N -0.855 119.735 120.500 0.149 0.000 1.933 50 R HA 0.417 4.753 4.340 -0.006 0.000 0.167 50 R C 0.001 176.335 176.300 0.056 0.000 1.823 50 R CA 0.438 56.599 56.100 0.102 0.000 1.418 50 R CB -0.106 30.255 30.300 0.103 0.000 1.174 50 R HN -0.006 nan 8.270 nan 0.000 0.476 51 S N -0.579 115.147 115.700 0.043 0.000 2.533 51 S HA 0.429 4.895 4.470 -0.006 0.000 0.271 51 S C -1.702 172.907 174.600 0.016 0.000 1.143 51 S CA -0.723 57.492 58.200 0.025 0.000 0.891 51 S CB 1.705 64.924 63.200 0.032 0.000 1.105 51 S HN 0.376 nan 8.310 nan 0.000 0.468 52 c N 3.565 122.166 118.600 0.000 0.000 2.563 52 c HA 0.955 5.521 4.570 -0.006 0.000 0.314 52 c C -1.617 172.474 174.090 0.000 0.000 1.199 52 c CA -0.085 56.240 56.329 -0.007 0.000 1.564 52 c CB 0.716 43.205 42.510 -0.035 0.000 2.173 52 c HN 1.080 nan 8.230 nan 0.000 0.485 53 D N 2.442 122.847 120.400 0.008 0.000 2.665 53 D HA 0.235 4.871 4.640 -0.006 0.000 0.287 53 D C 0.431 176.740 176.300 0.016 0.000 1.266 53 D CA -0.805 53.202 54.000 0.012 0.000 0.830 53 D CB 0.408 41.219 40.800 0.018 0.000 1.356 53 D HN 0.300 nan 8.370 nan 0.000 0.437 54 L N -0.446 120.788 121.223 0.018 0.000 2.079 54 L HA -0.100 4.236 4.340 -0.006 0.000 0.210 54 L C 2.611 179.495 176.870 0.023 0.000 1.081 54 L CA 1.318 56.169 54.840 0.019 0.000 0.752 54 L CB -0.299 41.773 42.059 0.021 0.000 0.896 54 L HN 0.513 nan 8.230 nan 0.000 0.433 55 R N 0.195 120.710 120.500 0.026 0.000 2.096 55 R HA -0.219 4.117 4.340 -0.006 0.000 0.235 55 R C 2.428 178.762 176.300 0.057 0.000 1.127 55 R CA 1.403 57.521 56.100 0.031 0.000 0.968 55 R CB -0.063 30.252 30.300 0.025 0.000 0.861 55 R HN 0.092 nan 8.270 nan 0.000 0.440 56 R N 0.747 121.291 120.500 0.073 0.000 2.081 56 R HA -0.050 4.286 4.340 -0.006 0.000 0.235 56 R C 2.166 178.584 176.300 0.197 0.000 1.131 56 R CA 1.527 57.708 56.100 0.135 0.000 0.960 56 R CB -0.632 29.734 30.300 0.110 0.000 0.856 56 R HN 0.287 nan 8.270 nan 0.000 0.436 57 L N 0.260 121.541 121.223 0.096 0.000 2.012 57 L HA -0.174 4.162 4.340 -0.006 0.000 0.210 57 L C 2.256 179.185 176.870 0.098 0.000 1.073 57 L CA 1.854 56.730 54.840 0.060 0.000 0.748 57 L CB -0.513 41.531 42.059 -0.025 0.000 0.891 57 L HN 0.328 nan 8.230 nan 0.000 0.431 58 E N -0.279 119.957 120.200 0.060 0.000 2.204 58 E HA -0.231 4.115 4.350 -0.006 0.000 0.195 58 E C 2.228 178.860 176.600 0.054 0.000 0.990 58 E CA 1.092 57.514 56.400 0.037 0.000 0.821 58 E CB -0.153 29.554 29.700 0.011 0.000 0.750 58 E HN 0.532 nan 8.360 nan 0.000 0.477 59 M N -0.434 119.210 119.600 0.074 0.000 2.279 59 M HA -0.147 4.330 4.480 -0.006 0.000 0.264 59 M C 1.036 177.268 176.300 -0.114 0.000 1.062 59 M CA 1.295 56.579 55.300 -0.027 0.000 1.099 59 M CB -0.002 32.553 32.600 -0.074 0.000 1.394 59 M HN 0.138 nan 8.290 nan 0.000 0.426 60 Y N -1.066 119.259 120.300 0.042 0.000 2.466 60 Y HA 0.111 4.658 4.550 -0.006 0.000 0.272 60 Y C 1.206 177.142 175.900 0.060 0.000 1.169 60 Y CA -0.804 57.340 58.100 0.074 0.000 1.285 60 Y CB -0.303 38.176 38.460 0.032 0.000 1.078 60 Y HN 0.123 nan 8.280 nan 0.000 0.523 61 c N 1.235 119.908 118.600 0.123 0.000 2.689 61 c HA 0.522 5.088 4.570 -0.006 0.000 0.409 61 c C 1.231 175.314 174.090 -0.013 0.000 1.293 61 c CA -1.129 55.235 56.329 0.058 0.000 2.136 61 c CB -0.376 42.149 42.510 0.025 0.000 2.719 61 c HN 0.509 nan 8.230 nan 0.000 0.644 62 A N 3.951 126.689 122.820 -0.138 0.000 2.313 62 A HA 0.607 4.923 4.320 -0.006 0.000 0.261 62 A C -2.240 175.323 177.584 -0.035 0.000 1.090 62 A CA -0.819 51.111 52.037 -0.179 0.000 0.807 62 A CB -0.384 18.393 19.000 -0.372 0.000 1.055 62 A HN 0.723 nan 8.150 nan 0.000 0.492 63 P HA 0.550 nan 4.420 nan 0.000 0.274 63 P C -0.326 176.976 177.300 0.003 0.000 1.246 63 P CA 0.009 63.124 63.100 0.024 0.000 0.795 63 P CB 0.378 32.109 31.700 0.051 0.000 1.006 64 L N 0.000 121.224 121.223 0.002 0.000 2.949 64 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 64 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 64 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502