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 1qqp_1_4 DATA FIRST_RESID 15 DATA SEQUENCE SGNTGSIINN YYMQQYQNSM DTQLGXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE NDWFSKLASS AFSGLFGALL A 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 15 S HA 0.000 nan 4.470 nan 0.000 0.000 15 S C 0.000 174.611 174.600 0.018 0.000 0.000 15 S CA 0.000 58.211 58.200 0.018 0.000 0.000 15 S CB 0.000 63.212 63.200 0.020 0.000 0.000 16 G N 4.108 112.918 108.800 0.017 0.000 2.568 16 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.222 16 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.222 16 G C -0.318 174.590 174.900 0.014 0.000 1.321 16 G CA -0.035 45.074 45.100 0.016 0.000 0.893 16 G HN 1.067 nan 8.290 nan 0.000 0.569 17 N N 0.963 119.672 118.700 0.014 0.000 3.234 17 N HA 0.462 5.202 4.740 -0.000 0.000 0.272 17 N C -0.599 174.920 175.510 0.015 0.000 1.254 17 N CA 0.253 53.311 53.050 0.013 0.000 1.087 17 N CB 0.090 38.583 38.487 0.011 0.000 1.356 17 N HN 0.600 nan 8.380 nan 0.000 0.511 18 T N 0.025 114.590 114.554 0.017 0.000 2.886 18 T HA 0.475 4.825 4.350 -0.000 0.000 0.292 18 T C 0.478 175.190 174.700 0.019 0.000 1.012 18 T CA -0.657 61.455 62.100 0.021 0.000 0.982 18 T CB 1.824 70.707 68.868 0.025 0.000 1.018 18 T HN 0.305 nan 8.240 nan 0.000 0.451 19 G N 1.273 110.085 108.800 0.020 0.000 4.773 19 G HA2 0.370 4.330 3.960 -0.000 0.000 0.269 19 G HA3 0.370 4.330 3.960 -0.000 0.000 0.269 19 G C -0.054 174.857 174.900 0.019 0.000 0.992 19 G CA -0.453 44.658 45.100 0.018 0.000 0.775 19 G HN 0.626 nan 8.290 nan 0.000 0.471 20 S N 0.434 116.148 115.700 0.023 0.000 2.562 20 S HA 0.356 4.826 4.470 -0.000 0.000 0.275 20 S C 1.552 176.165 174.600 0.023 0.000 1.281 20 S CA -0.660 57.555 58.200 0.024 0.000 1.045 20 S CB 1.598 64.817 63.200 0.031 0.000 0.962 20 S HN 0.451 nan 8.310 nan 0.000 0.503 21 I N 0.053 120.634 120.570 0.019 0.000 3.035 21 I HA 0.262 4.432 4.170 -0.000 0.000 0.271 21 I C 0.528 176.657 176.117 0.020 0.000 1.190 21 I CA -0.002 61.308 61.300 0.018 0.000 1.472 21 I CB -0.107 37.902 38.000 0.014 0.000 1.116 21 I HN 0.570 nan 8.210 nan 0.000 0.443 22 I N 0.326 120.910 120.570 0.023 0.000 2.472 22 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 22 I C 0.155 176.292 176.117 0.033 0.000 1.016 22 I CA -0.238 61.077 61.300 0.025 0.000 1.348 22 I CB 0.286 38.301 38.000 0.025 0.000 1.417 22 I HN -0.049 nan 8.210 nan 0.000 0.521 23 N N 4.505 123.222 118.700 0.029 0.000 2.293 23 N HA -0.117 4.623 4.740 -0.000 0.000 0.253 23 N C -0.276 175.263 175.510 0.049 0.000 1.248 23 N CA 0.408 53.476 53.050 0.030 0.000 0.845 23 N CB -0.035 38.460 38.487 0.013 0.000 1.073 23 N HN 0.892 nan 8.380 nan 0.000 0.464 24 N N 1.985 120.722 118.700 0.061 0.000 2.458 24 N HA -0.140 4.600 4.740 -0.000 0.000 0.258 24 N C 0.799 176.357 175.510 0.080 0.000 1.219 24 N CA -0.113 52.998 53.050 0.103 0.000 0.902 24 N CB 0.409 38.971 38.487 0.126 0.000 1.076 24 N HN 0.545 nan 8.380 nan 0.000 0.455 25 Y N 4.162 124.423 120.300 -0.065 0.000 2.352 25 Y HA -0.065 4.485 4.550 -0.000 0.000 0.292 25 Y C -0.445 175.218 175.900 -0.396 0.000 1.136 25 Y CA 1.072 59.018 58.100 -0.256 0.000 1.227 25 Y CB 0.084 38.315 38.460 -0.382 0.000 0.991 25 Y HN 0.523 nan 8.280 nan 0.000 0.545 26 Y N 0.398 120.736 120.300 0.062 0.000 2.387 26 Y HA 0.338 4.888 4.550 -0.000 0.000 0.330 26 Y C 0.305 176.209 175.900 0.006 0.000 1.133 26 Y CA -1.361 56.735 58.100 -0.005 0.000 1.152 26 Y CB 0.802 39.316 38.460 0.091 0.000 1.215 26 Y HN -0.194 nan 8.280 nan 0.000 0.466 27 M N 1.706 121.400 119.600 0.157 0.000 2.250 27 M HA -0.037 4.442 4.480 -0.000 0.000 0.325 27 M C 1.659 178.080 176.300 0.201 0.000 1.084 27 M CA 0.472 55.863 55.300 0.152 0.000 1.161 27 M CB 0.461 33.170 32.600 0.182 0.000 1.481 27 M HN 0.805 nan 8.290 nan 0.000 0.449 28 Q N 1.318 121.195 119.800 0.127 0.000 2.135 28 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 28 Q C 1.702 177.755 176.000 0.089 0.000 0.981 28 Q CA 1.795 57.657 55.803 0.099 0.000 0.856 28 Q CB 0.056 28.831 28.738 0.061 0.000 0.902 28 Q HN 0.703 nan 8.270 nan 0.000 0.425 29 Q N -1.086 118.769 119.800 0.092 0.000 2.234 29 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 29 Q C 1.029 176.957 176.000 -0.119 0.000 0.980 29 Q CA 1.365 57.166 55.803 -0.002 0.000 0.869 29 Q CB 0.137 28.885 28.738 0.018 0.000 0.912 29 Q HN 0.502 nan 8.270 nan 0.000 0.436 30 Y N -1.511 118.811 120.300 0.036 0.000 2.500 30 Y HA -0.051 4.499 4.550 -0.000 0.000 0.284 30 Y C 2.280 178.182 175.900 0.002 0.000 1.118 30 Y CA 0.629 58.743 58.100 0.022 0.000 1.241 30 Y CB 0.100 38.589 38.460 0.048 0.000 1.171 30 Y HN 0.022 nan 8.280 nan 0.000 0.540 31 Q N 1.059 120.965 119.800 0.176 0.000 2.124 31 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 31 Q C -0.502 175.526 176.000 0.048 0.000 0.977 31 Q CA 1.454 57.318 55.803 0.102 0.000 0.850 31 Q CB -0.058 28.756 28.738 0.128 0.000 0.901 31 Q HN 0.438 nan 8.270 nan 0.000 0.429 32 N N -1.564 117.157 118.700 0.034 0.000 2.571 32 N HA 0.375 5.115 4.740 -0.000 0.000 0.273 32 N C -1.648 173.854 175.510 -0.014 0.000 1.340 32 N CA -0.210 52.847 53.050 0.010 0.000 0.789 32 N CB 1.881 40.378 38.487 0.018 0.000 1.514 32 N HN 0.108 nan 8.380 nan 0.000 0.499 33 S N 0.234 115.924 115.700 -0.018 0.000 2.593 33 S HA 0.396 4.866 4.470 -0.000 0.000 0.269 33 S C -0.263 174.324 174.600 -0.020 0.000 1.334 33 S CA -0.490 57.693 58.200 -0.029 0.000 1.015 33 S CB 0.343 63.529 63.200 -0.023 0.000 0.912 33 S HN 0.344 nan 8.310 nan 0.000 0.541 34 M N 2.559 122.143 119.600 -0.026 0.000 2.238 34 M HA 0.415 4.895 4.480 -0.000 0.000 0.350 34 M C -0.647 175.646 176.300 -0.012 0.000 1.138 34 M CA -0.573 54.717 55.300 -0.017 0.000 1.040 34 M CB 1.034 33.620 32.600 -0.023 0.000 1.639 34 M HN 0.646 nan 8.290 nan 0.000 0.451 35 D N 2.256 122.654 120.400 -0.004 0.000 2.304 35 D HA 0.464 5.104 4.640 -0.000 0.000 0.247 35 D C 0.377 176.675 176.300 -0.002 0.000 1.089 35 D CA 0.284 54.283 54.000 -0.002 0.000 0.910 35 D CB 1.273 42.075 40.800 0.003 0.000 1.199 35 D HN 0.621 nan 8.370 nan 0.000 0.426 36 T N -1.225 113.328 114.554 -0.002 0.000 2.930 36 T HA 0.593 4.943 4.350 -0.000 0.000 0.290 36 T C -0.485 174.215 174.700 0.001 0.000 1.052 36 T CA -1.001 61.097 62.100 -0.002 0.000 1.017 36 T CB 2.123 70.988 68.868 -0.005 0.000 1.137 36 T HN 0.110 nan 8.240 nan 0.000 0.511 37 Q N 0.622 120.423 119.800 0.001 0.000 2.377 37 Q HA 0.628 4.968 4.340 -0.000 0.000 0.271 37 Q C -1.370 174.631 176.000 0.001 0.000 1.077 37 Q CA -0.916 54.889 55.803 0.002 0.000 0.820 37 Q CB 2.754 31.494 28.738 0.004 0.000 1.347 37 Q HN 0.639 nan 8.270 nan 0.000 0.444 38 L N 0.405 121.629 121.223 0.001 0.000 2.334 38 L HA 0.748 5.088 4.340 -0.000 0.000 0.272 38 L C 0.459 177.330 176.870 0.001 0.000 1.020 38 L CA 1.003 55.843 54.840 0.000 0.000 0.812 38 L CB 1.456 43.514 42.059 -0.001 0.000 1.264 38 L HN 0.860 nan 8.230 nan 0.000 0.439 66 D N 1.087 121.555 120.400 0.113 0.000 2.479 66 D HA 0.028 4.668 4.640 -0.000 0.000 0.218 66 D C 1.157 177.545 176.300 0.146 0.000 1.131 66 D CA -0.425 53.658 54.000 0.139 0.000 0.916 66 D CB -0.031 40.824 40.800 0.093 0.000 1.022 66 D HN 0.380 nan 8.370 nan 0.000 0.515 67 W N 3.755 125.049 121.300 -0.011 0.000 2.335 67 W HA -0.256 4.404 4.660 -0.000 0.000 0.311 67 W C 0.603 176.967 176.519 -0.257 0.000 1.213 67 W CA 0.898 58.148 57.345 -0.157 0.000 1.274 67 W CB -0.192 29.118 29.460 -0.250 0.000 1.148 67 W HN 0.351 nan 8.180 nan 0.000 0.498 68 F N 0.690 120.669 119.950 0.048 0.000 2.325 68 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 68 F C 2.958 178.689 175.800 -0.115 0.000 1.090 68 F CA 1.691 59.649 58.000 -0.071 0.000 1.392 68 F CB -1.083 37.952 39.000 0.058 0.000 1.053 68 F HN -0.205 nan 8.300 nan 0.000 0.521 69 S N 0.139 115.866 115.700 0.045 0.000 2.368 69 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 69 S C 2.103 176.642 174.600 -0.102 0.000 1.029 69 S CA 1.257 59.456 58.200 -0.001 0.000 0.988 69 S CB -0.124 63.088 63.200 0.019 0.000 0.838 69 S HN 0.316 nan 8.310 nan 0.000 0.462 70 K N 0.314 120.596 120.400 -0.197 0.000 2.057 70 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 70 K C 2.057 178.443 176.600 -0.357 0.000 1.050 70 K CA 1.241 57.368 56.287 -0.267 0.000 0.935 70 K CB -0.387 31.910 32.500 -0.339 0.000 0.715 70 K HN 0.263 nan 8.250 nan 0.000 0.439 71 L N 1.204 122.098 121.223 -0.548 0.000 2.017 71 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 71 L C 2.241 178.984 176.870 -0.211 0.000 1.073 71 L CA 1.836 56.380 54.840 -0.494 0.000 0.745 71 L CB -0.683 40.975 42.059 -0.670 0.000 0.894 71 L HN 0.146 nan 8.230 nan 0.000 0.432 72 A N -1.881 120.867 122.820 -0.120 0.000 1.902 72 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 72 A C 2.382 179.937 177.584 -0.049 0.000 1.181 72 A CA 1.890 53.903 52.037 -0.040 0.000 0.623 72 A CB -0.870 18.133 19.000 0.005 0.000 0.818 72 A HN 0.493 nan 8.150 nan 0.000 0.443 73 S N 0.283 115.941 115.700 -0.069 0.000 2.419 73 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 73 S C 2.130 176.699 174.600 -0.052 0.000 1.016 73 S CA 1.484 59.651 58.200 -0.055 0.000 0.974 73 S CB -0.325 62.839 63.200 -0.061 0.000 0.786 73 S HN 0.879 nan 8.310 nan 0.000 0.492 74 S N 1.455 117.108 115.700 -0.078 0.000 2.607 74 S HA 0.367 4.837 4.470 -0.000 0.000 0.224 74 S C 0.753 175.350 174.600 -0.006 0.000 0.969 74 S CA 0.117 58.282 58.200 -0.058 0.000 0.927 74 S CB -0.365 62.769 63.200 -0.110 0.000 0.772 74 S HN 0.439 nan 8.310 nan 0.000 0.533 75 A N 1.931 124.752 122.820 0.002 0.000 2.531 75 A HA 0.378 4.698 4.320 -0.000 0.000 0.236 75 A C -0.131 177.519 177.584 0.109 0.000 1.062 75 A CA -0.293 51.774 52.037 0.050 0.000 0.760 75 A CB -0.496 18.519 19.000 0.025 0.000 0.995 75 A HN 0.564 nan 8.150 nan 0.000 0.501 76 F N 2.727 122.673 119.950 -0.008 0.000 2.504 76 F HA 0.379 4.906 4.527 -0.000 0.000 0.369 76 F C 0.932 176.736 175.800 0.006 0.000 1.082 76 F CA 0.177 58.177 58.000 -0.001 0.000 1.216 76 F CB 1.007 40.018 39.000 0.017 0.000 1.108 76 F HN 0.313 nan 8.300 nan 0.000 0.554 77 S N 3.517 118.924 115.700 -0.489 0.000 2.819 77 S HA 0.282 4.752 4.470 -0.000 0.000 0.249 77 S C 0.874 175.106 174.600 -0.613 0.000 1.030 77 S CA -0.028 57.899 58.200 -0.455 0.000 1.052 77 S CB 0.170 63.248 63.200 -0.203 0.000 1.017 77 S HN 0.907 nan 8.310 nan 0.000 0.576 78 G N 1.310 109.415 108.800 -1.158 0.000 2.928 78 G HA2 0.585 4.545 3.960 -0.000 0.000 0.163 78 G HA3 0.585 4.545 3.960 -0.000 0.000 0.163 78 G C -0.951 173.669 174.900 -0.468 0.000 1.573 78 G CA -0.102 44.608 45.100 -0.650 0.000 1.084 78 G HN 0.281 nan 8.290 nan 0.000 0.569 79 L N -1.408 119.770 121.223 -0.075 0.000 2.470 79 L HA 0.503 4.843 4.340 -0.000 0.000 0.268 79 L C -0.100 177.000 176.870 0.384 0.000 0.964 79 L CA -0.825 54.089 54.840 0.125 0.000 0.839 79 L CB 1.918 44.017 42.059 0.067 0.000 1.276 79 L HN 0.413 nan 8.230 nan 0.000 0.403 80 F N 2.723 122.853 119.950 0.300 0.000 2.456 80 F HA 0.401 4.928 4.527 0.000 0.000 0.298 80 F C 1.044 176.905 175.800 0.101 0.000 1.104 80 F CA 0.828 58.962 58.000 0.222 0.000 1.435 80 F CB 0.223 39.324 39.000 0.168 0.000 1.078 80 F HN 0.478 nan 8.300 nan 0.000 0.546 81 G N -0.877 108.151 108.800 0.380 0.000 3.234 81 G HA2 0.553 4.513 3.960 -0.000 0.000 0.159 81 G HA3 0.553 4.513 3.960 -0.000 0.000 0.159 81 G C -1.098 173.886 174.900 0.139 0.000 1.175 81 G CA -0.203 45.053 45.100 0.259 0.000 0.900 81 G HN 0.331 nan 8.290 nan 0.000 0.621 82 A N -0.809 122.070 122.820 0.099 0.000 2.316 82 A HA 0.655 4.975 4.320 -0.000 0.000 0.284 82 A C -0.854 176.763 177.584 0.055 0.000 1.115 82 A CA -0.253 51.822 52.037 0.064 0.000 0.812 82 A CB 1.107 20.137 19.000 0.049 0.000 1.064 82 A HN 0.963 nan 8.150 nan 0.000 0.489 83 L N 2.148 123.396 121.223 0.042 0.000 2.322 83 L HA 0.753 5.093 4.340 -0.000 0.000 0.281 83 L C -1.102 175.782 176.870 0.023 0.000 1.014 83 L CA -0.566 54.294 54.840 0.032 0.000 0.815 83 L CB 1.519 43.594 42.059 0.027 0.000 1.247 83 L HN 0.627 nan 8.230 nan 0.000 0.421 84 L N 6.039 127.274 121.223 0.020 0.000 2.341 84 L HA 0.926 5.266 4.340 -0.000 0.000 0.278 84 L C 0.060 176.937 176.870 0.011 0.000 1.005 84 L CA 0.688 55.536 54.840 0.015 0.000 0.818 84 L CB 1.127 43.195 42.059 0.015 0.000 1.259 84 L HN 1.156 nan 8.230 nan 0.000 0.418 85 A N 0.000 122.825 122.820 0.009 0.000 0.000 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 85 A CA 0.000 52.041 52.037 0.006 0.000 0.000 85 A CB 0.000 19.003 19.000 0.005 0.000 0.000 85 A HN 0.000 nan 8.150 nan 0.000 0.000