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 1ql1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVIDTSAVES AITDGQGDMK AIGGYIVGAL VILAVAGLIY SMLRKA 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 V N -0.478 119.436 119.914 -0.000 0.000 3.422 2 V HA 0.687 4.806 4.120 -0.001 0.000 0.309 2 V C -1.751 174.343 176.094 -0.000 0.000 1.890 2 V CA -0.679 61.621 62.300 -0.000 0.000 0.948 2 V CB 1.427 33.250 31.823 -0.000 0.000 0.993 2 V HN 1.022 nan 8.190 nan 0.000 0.482 3 I N 2.431 123.001 120.570 -0.000 0.000 2.627 3 I HA 0.374 4.543 4.170 -0.001 0.000 0.288 3 I C -1.465 174.652 176.117 0.000 0.000 1.202 3 I CA -0.261 61.039 61.300 0.000 0.000 1.050 3 I CB 1.907 39.907 38.000 -0.000 0.000 1.264 3 I HN 0.670 nan 8.210 nan 0.000 0.429 4 D N 5.775 126.175 120.400 0.000 0.000 2.498 4 D HA 0.108 4.747 4.640 -0.001 0.000 0.229 4 D C 0.433 176.733 176.300 0.000 0.000 1.188 4 D CA 0.156 54.156 54.000 0.000 0.000 1.028 4 D CB 0.497 41.297 40.800 0.000 0.000 1.087 4 D HN 0.345 nan 8.370 nan 0.000 0.510 5 T N 0.626 115.180 114.554 0.000 0.000 3.285 5 T HA 0.091 4.441 4.350 -0.001 0.000 0.232 5 T C 1.587 176.287 174.700 0.000 0.000 0.973 5 T CA -0.272 61.828 62.100 0.000 0.000 1.023 5 T CB 0.266 69.134 68.868 0.000 0.000 1.158 5 T HN 0.100 nan 8.240 nan 0.000 0.590 6 S N 1.881 117.581 115.700 0.000 0.000 2.336 6 S HA 0.002 4.471 4.470 -0.001 0.000 0.216 6 S C 2.518 177.118 174.600 0.000 0.000 1.032 6 S CA 0.772 58.973 58.200 0.000 0.000 0.973 6 S CB -0.275 62.925 63.200 0.000 0.000 0.888 6 S HN 0.687 nan 8.310 nan 0.000 0.455 7 A N 1.000 123.820 122.820 0.001 0.000 1.970 7 A HA 0.102 4.421 4.320 -0.001 0.000 0.216 7 A C 2.186 179.770 177.584 0.001 0.000 1.170 7 A CA 0.807 52.845 52.037 0.001 0.000 0.645 7 A CB -0.649 18.352 19.000 0.001 0.000 0.816 7 A HN 0.319 nan 8.150 nan 0.000 0.447 8 V N 0.134 120.048 119.914 0.001 0.000 2.759 8 V HA -0.217 3.902 4.120 -0.001 0.000 0.256 8 V C 2.236 178.330 176.094 0.000 0.000 1.080 8 V CA 1.993 64.293 62.300 0.001 0.000 1.101 8 V CB -0.743 31.081 31.823 0.001 0.000 0.698 8 V HN 0.616 nan 8.190 nan 0.000 0.477 9 E N 0.940 121.140 120.200 0.000 0.000 2.017 9 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 9 E C 2.382 178.982 176.600 0.000 0.000 0.997 9 E CA 1.796 58.196 56.400 -0.000 0.000 0.804 9 E CB -0.271 29.429 29.700 -0.000 0.000 0.757 9 E HN 0.724 nan 8.360 nan 0.000 0.448 10 S N 0.855 116.555 115.700 0.000 0.000 2.447 10 S HA -0.056 4.413 4.470 -0.001 0.000 0.233 10 S C 2.157 176.758 174.600 0.001 0.000 1.006 10 S CA 0.718 58.918 58.200 0.000 0.000 0.957 10 S CB -0.164 63.037 63.200 0.001 0.000 0.773 10 S HN 0.301 nan 8.310 nan 0.000 0.507 11 A N 2.713 125.534 122.820 0.001 0.000 1.978 11 A HA -0.014 4.305 4.320 -0.001 0.000 0.220 11 A C 2.157 179.742 177.584 0.001 0.000 1.170 11 A CA 1.493 53.531 52.037 0.002 0.000 0.636 11 A CB -0.836 18.165 19.000 0.002 0.000 0.810 11 A HN 0.565 nan 8.150 nan 0.000 0.448 12 I N 0.011 120.581 120.570 0.001 0.000 2.194 12 I HA -0.238 3.931 4.170 -0.001 0.000 0.246 12 I C 2.376 178.493 176.117 0.000 0.000 1.093 12 I CA 2.107 63.407 61.300 0.000 0.000 1.355 12 I CB -1.714 36.285 38.000 -0.001 0.000 1.046 12 I HN 0.286 nan 8.210 nan 0.000 0.413 13 T N 0.487 115.041 114.554 0.000 0.000 2.867 13 T HA -0.134 4.215 4.350 -0.001 0.000 0.268 13 T C 1.391 176.092 174.700 0.001 0.000 1.057 13 T CA 1.289 63.389 62.100 -0.000 0.000 1.136 13 T CB -0.322 68.546 68.868 -0.000 0.000 0.874 13 T HN 0.323 nan 8.240 nan 0.000 0.466 14 D N 1.437 121.838 120.400 0.003 0.000 2.106 14 D HA -0.080 4.559 4.640 -0.001 0.000 0.191 14 D C 2.401 178.705 176.300 0.006 0.000 0.997 14 D CA 1.495 55.498 54.000 0.005 0.000 0.834 14 D CB -0.940 39.862 40.800 0.005 0.000 0.956 14 D HN 0.490 nan 8.370 nan 0.000 0.448 15 G N 0.359 109.162 108.800 0.005 0.000 2.402 15 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.216 15 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.216 15 G C 1.516 176.418 174.900 0.003 0.000 1.162 15 G CA 0.502 45.606 45.100 0.006 0.000 0.777 15 G HN 0.276 nan 8.290 nan 0.000 0.539 16 Q N 0.091 119.891 119.800 0.000 0.000 2.096 16 Q HA -0.145 4.194 4.340 -0.001 0.000 0.208 16 Q C 2.820 178.817 176.000 -0.006 0.000 0.993 16 Q CA 1.336 57.136 55.803 -0.004 0.000 0.862 16 Q CB -0.526 28.209 28.738 -0.005 0.000 0.915 16 Q HN 0.470 nan 8.270 nan 0.000 0.416 17 G N 1.334 110.133 108.800 -0.001 0.000 2.469 17 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.219 17 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.219 17 G C 0.843 175.743 174.900 0.000 0.000 1.150 17 G CA 1.293 46.392 45.100 -0.001 0.000 0.763 17 G HN 0.300 nan 8.290 nan 0.000 0.561 18 D N 0.626 121.032 120.400 0.010 0.000 2.123 18 D HA -0.112 4.528 4.640 -0.001 0.000 0.196 18 D C 2.609 178.911 176.300 0.003 0.000 0.992 18 D CA 0.826 54.838 54.000 0.020 0.000 0.833 18 D CB -0.361 40.454 40.800 0.024 0.000 0.954 18 D HN 0.292 nan 8.370 nan 0.000 0.455 19 M N 0.346 119.942 119.600 -0.007 0.000 2.108 19 M HA -0.151 4.328 4.480 -0.001 0.000 0.261 19 M C 1.985 178.258 176.300 -0.044 0.000 1.066 19 M CA 1.373 56.661 55.300 -0.019 0.000 1.107 19 M CB -0.374 32.217 32.600 -0.015 0.000 1.356 19 M HN 0.007 nan 8.290 nan 0.000 0.406 20 K N 0.126 120.497 120.400 -0.048 0.000 2.103 20 K HA 0.023 4.342 4.320 -0.001 0.000 0.204 20 K C 2.170 178.689 176.600 -0.135 0.000 1.052 20 K CA 1.097 57.340 56.287 -0.075 0.000 0.945 20 K CB -0.168 32.299 32.500 -0.055 0.000 0.722 20 K HN 0.247 nan 8.250 nan 0.000 0.443 21 A N 1.924 124.674 122.820 -0.116 0.000 1.858 21 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 21 A C 2.149 179.447 177.584 -0.476 0.000 1.190 21 A CA 1.290 53.213 52.037 -0.189 0.000 0.617 21 A CB -0.680 18.328 19.000 0.014 0.000 0.827 21 A HN 0.148 nan 8.150 nan 0.000 0.443 22 I N -0.121 120.338 120.570 -0.184 0.000 2.208 22 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 22 I C 2.715 178.657 176.117 -0.291 0.000 1.097 22 I CA 1.171 62.402 61.300 -0.114 0.000 1.363 22 I CB -0.946 37.081 38.000 0.045 0.000 1.051 22 I HN 0.424 nan 8.210 nan 0.000 0.413 23 G N 0.967 109.625 108.800 -0.237 0.000 2.513 23 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.219 23 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.219 23 G C 1.725 176.478 174.900 -0.246 0.000 1.160 23 G CA 1.022 46.011 45.100 -0.184 0.000 0.767 23 G HN 0.506 nan 8.290 nan 0.000 0.571 24 G N 0.027 108.578 108.800 -0.415 0.000 2.469 24 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.220 24 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.220 24 G C 1.613 176.394 174.900 -0.198 0.000 1.136 24 G CA 1.325 46.223 45.100 -0.336 0.000 0.759 24 G HN 0.498 nan 8.290 nan 0.000 0.562 25 Y N 0.460 120.758 120.300 -0.004 0.000 2.243 25 Y HA 0.182 4.731 4.550 -0.002 0.000 0.293 25 Y C 2.702 178.599 175.900 -0.005 0.000 1.124 25 Y CA -0.068 58.030 58.100 -0.004 0.000 1.159 25 Y CB -0.668 37.790 38.460 -0.004 0.000 1.008 25 Y HN 0.165 nan 8.280 nan 0.000 0.527 26 I N -0.885 119.746 120.570 0.102 0.000 2.202 26 I HA -0.210 3.959 4.170 -0.001 0.000 0.242 26 I C 2.122 178.255 176.117 0.026 0.000 1.091 26 I CA 1.009 62.344 61.300 0.057 0.000 1.368 26 I CB -0.728 37.287 38.000 0.026 0.000 1.058 26 I HN -0.022 nan 8.210 nan 0.000 0.410 27 V N 1.459 121.371 119.914 -0.004 0.000 2.490 27 V HA -0.206 3.913 4.120 -0.001 0.000 0.250 27 V C 2.569 178.665 176.094 0.005 0.000 1.061 27 V CA 2.086 64.379 62.300 -0.011 0.000 1.064 27 V CB -1.388 30.415 31.823 -0.034 0.000 0.670 27 V HN 0.604 nan 8.190 nan 0.000 0.461 28 G N -0.566 108.248 108.800 0.024 0.000 2.422 28 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.218 28 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.218 28 G C 1.684 176.604 174.900 0.033 0.000 1.140 28 G CA 0.951 46.074 45.100 0.038 0.000 0.775 28 G HN 0.604 nan 8.290 nan 0.000 0.545 29 A N 0.417 123.258 122.820 0.036 0.000 1.898 29 A HA 0.240 4.559 4.320 -0.001 0.000 0.214 29 A C 2.266 179.856 177.584 0.009 0.000 1.183 29 A CA 0.867 52.918 52.037 0.024 0.000 0.622 29 A CB -0.302 18.715 19.000 0.027 0.000 0.824 29 A HN 0.225 nan 8.150 nan 0.000 0.444 30 L N -0.018 121.209 121.223 0.007 0.000 2.051 30 L HA -0.200 4.139 4.340 -0.001 0.000 0.214 30 L C 2.564 179.431 176.870 -0.006 0.000 1.076 30 L CA 1.497 56.335 54.840 -0.004 0.000 0.758 30 L CB -1.368 40.687 42.059 -0.006 0.000 0.890 30 L HN 0.208 nan 8.230 nan 0.000 0.433 31 V N -0.316 119.597 119.914 -0.001 0.000 2.439 31 V HA -0.327 3.793 4.120 -0.001 0.000 0.253 31 V C 2.471 178.563 176.094 -0.003 0.000 1.074 31 V CA 1.666 63.966 62.300 -0.001 0.000 1.076 31 V CB -0.399 31.427 31.823 0.004 0.000 0.664 31 V HN 0.371 nan 8.190 nan 0.000 0.461 32 I N -0.714 119.854 120.570 -0.003 0.000 2.208 32 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 32 I C 2.197 178.305 176.117 -0.016 0.000 1.097 32 I CA 1.204 62.500 61.300 -0.006 0.000 1.363 32 I CB -0.309 37.688 38.000 -0.005 0.000 1.051 32 I HN 0.261 nan 8.210 nan 0.000 0.413 33 L N 0.382 121.590 121.223 -0.025 0.000 2.191 33 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 33 L C 2.687 179.534 176.870 -0.039 0.000 1.103 33 L CA 1.795 56.608 54.840 -0.045 0.000 0.769 33 L CB -1.619 40.412 42.059 -0.048 0.000 0.908 33 L HN 0.265 nan 8.230 nan 0.000 0.438 34 A N -0.839 121.969 122.820 -0.020 0.000 2.072 34 A HA 0.033 4.352 4.320 -0.001 0.000 0.216 34 A C 2.362 179.945 177.584 -0.000 0.000 1.156 34 A CA 0.706 52.736 52.037 -0.011 0.000 0.701 34 A CB -0.134 18.862 19.000 -0.006 0.000 0.816 34 A HN 0.190 nan 8.150 nan 0.000 0.458 35 V N -0.507 119.408 119.914 0.000 0.000 2.341 35 V HA -0.060 4.059 4.120 -0.001 0.000 0.240 35 V C 3.007 179.112 176.094 0.018 0.000 1.035 35 V CA 1.570 63.876 62.300 0.010 0.000 1.033 35 V CB -1.139 30.690 31.823 0.009 0.000 0.678 35 V HN 0.508 nan 8.190 nan 0.000 0.464 36 A N 0.702 123.527 122.820 0.007 0.000 1.940 36 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 36 A C 2.337 179.938 177.584 0.029 0.000 1.176 36 A CA 2.111 54.157 52.037 0.016 0.000 0.631 36 A CB -1.252 17.740 19.000 -0.012 0.000 0.814 36 A HN 0.560 nan 8.150 nan 0.000 0.446 37 G N -0.385 108.402 108.800 -0.021 0.000 2.408 37 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.217 37 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.217 37 G C 1.484 176.455 174.900 0.119 0.000 1.150 37 G CA 1.015 46.101 45.100 -0.023 0.000 0.776 37 G HN 0.459 nan 8.290 nan 0.000 0.542 38 L N -0.095 121.173 121.223 0.075 0.000 2.270 38 L HA 0.207 4.546 4.340 -0.001 0.000 0.210 38 L C 2.662 179.583 176.870 0.086 0.000 1.104 38 L CA 0.111 54.998 54.840 0.077 0.000 0.804 38 L CB -0.204 41.881 42.059 0.044 0.000 0.937 38 L HN 0.156 nan 8.230 nan 0.000 0.450 39 I N -0.848 119.775 120.570 0.088 0.000 2.252 39 I HA -0.326 3.843 4.170 -0.001 0.000 0.245 39 I C 2.593 178.783 176.117 0.121 0.000 1.102 39 I CA 1.421 62.771 61.300 0.084 0.000 1.385 39 I CB -0.301 37.740 38.000 0.069 0.000 1.064 39 I HN 0.201 nan 8.210 nan 0.000 0.414 40 Y N 1.528 121.829 120.300 0.002 0.000 2.165 40 Y HA -0.300 4.251 4.550 0.001 0.000 0.286 40 Y C 2.588 178.489 175.900 0.001 0.000 1.155 40 Y CA 2.055 60.156 58.100 0.002 0.000 1.164 40 Y CB -0.135 38.326 38.460 0.002 0.000 0.978 40 Y HN 0.056 nan 8.280 nan 0.000 0.513 41 S N -0.131 115.645 115.700 0.127 0.000 2.406 41 S HA -0.116 4.353 4.470 -0.001 0.000 0.224 41 S C 1.846 176.448 174.600 0.003 0.000 1.030 41 S CA 0.937 59.152 58.200 0.024 0.000 0.958 41 S CB -0.373 62.876 63.200 0.082 0.000 0.811 41 S HN 0.517 nan 8.310 nan 0.000 0.489 42 M N 2.396 122.014 119.600 0.029 0.000 2.110 42 M HA -0.061 4.418 4.480 -0.001 0.000 0.257 42 M C 1.687 177.986 176.300 -0.002 0.000 1.071 42 M CA 1.722 57.032 55.300 0.016 0.000 1.096 42 M CB -0.904 31.712 32.600 0.027 0.000 1.300 42 M HN 0.245 nan 8.290 nan 0.000 0.411 43 L N -0.404 120.815 121.223 -0.007 0.000 2.353 43 L HA -0.188 4.151 4.340 -0.001 0.000 0.220 43 L C 2.495 179.340 176.870 -0.041 0.000 1.133 43 L CA 1.369 56.197 54.840 -0.020 0.000 0.798 43 L CB -0.674 41.375 42.059 -0.018 0.000 0.922 43 L HN 0.477 nan 8.230 nan 0.000 0.445 44 R N -0.307 120.155 120.500 -0.062 0.000 2.075 44 R HA -0.094 4.245 4.340 -0.001 0.000 0.220 44 R C 2.170 178.445 176.300 -0.041 0.000 1.118 44 R CA 0.662 56.721 56.100 -0.067 0.000 0.986 44 R CB -0.345 29.891 30.300 -0.106 0.000 0.884 44 R HN -0.028 nan 8.270 nan 0.000 0.439 45 K N 1.558 121.939 120.400 -0.032 0.000 2.007 45 K HA 0.097 4.416 4.320 -0.001 0.000 0.206 45 K C 0.805 177.398 176.600 -0.012 0.000 1.047 45 K CA 1.356 57.632 56.287 -0.018 0.000 0.937 45 K CB -0.311 32.183 32.500 -0.010 0.000 0.718 45 K HN 0.333 nan 8.250 nan 0.000 0.438 46 A N 0.000 122.815 122.820 -0.008 0.000 2.254 46 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 46 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 46 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 46 A HN 0.000 nan 8.150 nan 0.000 0.486