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 1arq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGMSKMPQF NLRWPREVLD LVRKVAEENG RSVNSEIYQR VMESFKKEGR DATA SEQUENCE IGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 K N 1.881 122.291 120.400 0.018 0.000 2.218 2 K HA 0.040 4.387 4.320 0.044 0.000 0.205 2 K C 1.206 177.813 176.600 0.011 0.000 1.046 2 K CA 1.511 57.807 56.287 0.014 0.000 0.933 2 K CB -0.619 31.892 32.500 0.017 0.000 0.728 2 K HN 0.639 nan 8.250 nan 0.000 0.454 3 G N 2.302 111.108 108.800 0.010 0.000 3.008 3 G HA2 0.190 4.176 3.960 0.044 0.000 0.272 3 G HA3 0.190 4.176 3.960 0.044 0.000 0.272 3 G C 0.759 175.662 174.900 0.005 0.000 0.764 3 G CA 0.159 45.263 45.100 0.007 0.000 2.029 3 G HN 0.260 nan 8.290 nan 0.000 0.587 4 M N -0.104 119.498 119.600 0.004 0.000 2.854 4 M HA -0.226 4.280 4.480 0.044 0.000 0.160 4 M C -0.487 175.814 176.300 0.001 0.000 0.678 4 M CA 2.203 57.504 55.300 0.002 0.000 0.614 4 M CB -1.469 31.132 32.600 0.001 0.000 2.231 4 M HN 0.847 nan 8.290 nan 0.000 0.265 5 S N 1.698 117.399 115.700 0.001 0.000 3.275 5 S HA 0.257 4.753 4.470 0.044 0.000 0.130 5 S C -1.008 173.591 174.600 -0.001 0.000 0.772 5 S CA -0.572 57.628 58.200 -0.000 0.000 0.791 5 S CB 0.270 63.468 63.200 -0.003 0.000 1.421 5 S HN 0.471 nan 8.310 nan 0.000 0.596 6 K N 2.112 122.513 120.400 0.003 0.000 2.753 6 K HA 0.278 4.624 4.320 0.044 0.000 0.185 6 K C -0.566 176.039 176.600 0.009 0.000 1.071 6 K CA -0.292 55.997 56.287 0.003 0.000 0.999 6 K CB 1.197 33.698 32.500 0.002 0.000 1.244 6 K HN 0.627 nan 8.250 nan 0.000 0.594 7 M N 3.928 123.532 119.600 0.007 0.000 2.341 7 M HA 0.164 4.671 4.480 0.044 0.000 0.336 7 M C -2.079 174.233 176.300 0.019 0.000 1.489 7 M CA -1.178 54.130 55.300 0.014 0.000 1.278 7 M CB 0.210 32.812 32.600 0.002 0.000 1.657 7 M HN -0.016 nan 8.290 nan 0.000 0.455 8 P HA 0.097 nan 4.420 nan 0.000 0.276 8 P C -1.243 176.097 177.300 0.066 0.000 1.253 8 P CA -0.299 62.821 63.100 0.033 0.000 0.766 8 P CB 0.468 32.186 31.700 0.029 0.000 0.845 9 Q N 2.202 122.024 119.800 0.036 0.000 2.364 9 Q HA 0.280 4.646 4.340 0.044 0.000 0.267 9 Q C -1.297 174.750 176.000 0.078 0.000 0.999 9 Q CA 0.121 55.954 55.803 0.051 0.000 0.886 9 Q CB 0.422 29.167 28.738 0.013 0.000 1.243 9 Q HN 0.295 nan 8.270 nan 0.000 0.415 10 F N 2.729 122.661 119.950 -0.030 0.000 2.831 10 F HA 0.267 4.830 4.527 0.060 0.000 0.346 10 F C -1.164 174.601 175.800 -0.058 0.000 1.224 10 F CA -1.343 56.639 58.000 -0.030 0.000 1.048 10 F CB 1.535 40.525 39.000 -0.017 0.000 1.339 10 F HN 0.790 nan 8.300 nan 0.000 0.514 11 N N 7.415 126.268 118.700 0.254 0.000 2.415 11 N HA 0.302 5.068 4.740 0.044 0.000 0.246 11 N C -1.168 174.430 175.510 0.147 0.000 1.078 11 N CA -0.029 53.095 53.050 0.124 0.000 0.942 11 N CB 0.582 39.090 38.487 0.036 0.000 1.140 11 N HN 0.633 nan 8.380 nan 0.000 0.501 12 L N 4.066 125.282 121.223 -0.011 0.000 2.325 12 L HA 0.505 4.871 4.340 0.044 0.000 0.279 12 L C 0.452 177.167 176.870 -0.257 0.000 1.054 12 L CA -0.955 53.778 54.840 -0.179 0.000 0.804 12 L CB 1.174 42.912 42.059 -0.535 0.000 1.200 12 L HN 0.412 nan 8.230 nan 0.000 0.436 13 R N 2.128 122.538 120.500 -0.151 0.000 2.502 13 R HA 0.542 4.908 4.340 0.044 0.000 0.300 13 R C -2.107 174.327 176.300 0.224 0.000 0.984 13 R CA -0.606 55.482 56.100 -0.020 0.000 0.882 13 R CB 1.314 31.642 30.300 0.048 0.000 1.180 13 R HN 0.432 nan 8.270 nan 0.000 0.444 14 W N 1.600 122.913 121.300 0.021 0.000 3.031 14 W HA 0.466 5.145 4.660 0.032 0.000 0.337 14 W C -2.165 174.362 176.519 0.013 0.000 1.187 14 W CA -2.288 55.066 57.345 0.015 0.000 1.166 14 W CB 0.520 29.987 29.460 0.010 0.000 1.437 14 W HN 0.394 nan 8.180 nan 0.000 0.551 15 P HA 0.017 nan 4.420 nan 0.000 0.261 15 P C 1.190 178.566 177.300 0.126 0.000 1.183 15 P CA 0.231 63.401 63.100 0.118 0.000 0.761 15 P CB 0.610 32.342 31.700 0.054 0.000 0.785 16 R N 4.096 124.652 120.500 0.093 0.000 2.288 16 R HA -0.334 4.032 4.340 0.044 0.000 0.239 16 R C 1.777 178.122 176.300 0.075 0.000 1.109 16 R CA 2.742 58.886 56.100 0.073 0.000 0.896 16 R CB -0.526 29.805 30.300 0.053 0.000 0.967 16 R HN 0.664 nan 8.270 nan 0.000 0.420 17 E N 0.039 120.276 120.200 0.061 0.000 2.204 17 E HA -0.120 4.256 4.350 0.044 0.000 0.195 17 E C 2.040 178.676 176.600 0.060 0.000 0.990 17 E CA 1.600 58.030 56.400 0.050 0.000 0.821 17 E CB -0.378 29.341 29.700 0.031 0.000 0.750 17 E HN 0.413 nan 8.360 nan 0.000 0.477 18 V N 1.658 121.620 119.914 0.080 0.000 2.323 18 V HA -0.214 3.933 4.120 0.044 0.000 0.244 18 V C 2.555 178.756 176.094 0.178 0.000 1.041 18 V CA 1.582 63.941 62.300 0.099 0.000 1.025 18 V CB -0.621 31.243 31.823 0.068 0.000 0.656 18 V HN 0.241 nan 8.190 nan 0.000 0.451 19 L N 0.492 121.845 121.223 0.216 0.000 2.093 19 L HA -0.131 4.235 4.340 0.044 0.000 0.208 19 L C 2.004 178.937 176.870 0.105 0.000 1.085 19 L CA 2.027 56.983 54.840 0.194 0.000 0.755 19 L CB -1.063 41.100 42.059 0.173 0.000 0.904 19 L HN 0.281 nan 8.230 nan 0.000 0.435 20 D N -0.049 120.400 120.400 0.082 0.000 2.084 20 D HA -0.208 4.458 4.640 0.044 0.000 0.194 20 D C 2.213 178.544 176.300 0.052 0.000 0.990 20 D CA 1.829 55.862 54.000 0.054 0.000 0.826 20 D CB -0.428 40.398 40.800 0.044 0.000 0.971 20 D HN 0.396 nan 8.370 nan 0.000 0.453 21 L N 0.901 122.159 121.223 0.058 0.000 2.046 21 L HA -0.143 4.224 4.340 0.044 0.000 0.208 21 L C 2.249 179.153 176.870 0.058 0.000 1.077 21 L CA 1.231 56.100 54.840 0.049 0.000 0.747 21 L CB -0.389 41.695 42.059 0.042 0.000 0.896 21 L HN -0.138 nan 8.230 nan 0.000 0.432 22 V N 0.022 119.987 119.914 0.085 0.000 2.332 22 V HA -0.337 3.809 4.120 0.044 0.000 0.248 22 V C 2.728 178.855 176.094 0.055 0.000 1.055 22 V CA 2.249 64.602 62.300 0.089 0.000 1.038 22 V CB -0.762 31.143 31.823 0.137 0.000 0.651 22 V HN 0.475 nan 8.190 nan 0.000 0.450 23 R N 0.061 120.588 120.500 0.046 0.000 2.080 23 R HA -0.188 4.179 4.340 0.044 0.000 0.236 23 R C 2.531 178.845 176.300 0.023 0.000 1.137 23 R CA 1.670 57.786 56.100 0.027 0.000 0.943 23 R CB -0.483 29.830 30.300 0.022 0.000 0.846 23 R HN 0.360 nan 8.270 nan 0.000 0.431 24 K N 1.179 121.594 120.400 0.026 0.000 2.032 24 K HA -0.135 4.212 4.320 0.044 0.000 0.209 24 K C 1.925 178.537 176.600 0.020 0.000 1.048 24 K CA 1.720 58.019 56.287 0.021 0.000 0.927 24 K CB -0.261 32.251 32.500 0.021 0.000 0.712 24 K HN 0.070 nan 8.250 nan 0.000 0.441 25 V N 1.582 121.511 119.914 0.026 0.000 2.307 25 V HA -0.201 3.945 4.120 0.044 0.000 0.245 25 V C 2.681 178.789 176.094 0.023 0.000 1.045 25 V CA 1.918 64.233 62.300 0.026 0.000 1.024 25 V CB -0.977 30.866 31.823 0.033 0.000 0.651 25 V HN 0.455 nan 8.190 nan 0.000 0.449 26 A N -0.359 122.475 122.820 0.025 0.000 1.940 26 A HA -0.266 4.081 4.320 0.044 0.000 0.219 26 A C 2.174 179.764 177.584 0.010 0.000 1.176 26 A CA 2.049 54.097 52.037 0.018 0.000 0.631 26 A CB -0.454 18.556 19.000 0.017 0.000 0.814 26 A HN 0.658 nan 8.150 nan 0.000 0.446 27 E N -0.800 119.406 120.200 0.010 0.000 2.028 27 E HA -0.201 4.175 4.350 0.044 0.000 0.191 27 E C 2.090 178.694 176.600 0.007 0.000 0.988 27 E CA 1.126 57.530 56.400 0.007 0.000 0.799 27 E CB -0.186 29.519 29.700 0.007 0.000 0.755 27 E HN 0.808 nan 8.360 nan 0.000 0.447 28 E N 1.073 121.279 120.200 0.010 0.000 2.049 28 E HA -0.247 4.129 4.350 0.044 0.000 0.198 28 E C 1.426 178.031 176.600 0.009 0.000 1.007 28 E CA 1.870 58.275 56.400 0.010 0.000 0.809 28 E CB -0.046 29.661 29.700 0.012 0.000 0.749 28 E HN 0.255 nan 8.360 nan 0.000 0.450 29 N N -0.993 117.714 118.700 0.011 0.000 2.446 29 N HA 0.069 4.835 4.740 0.044 0.000 0.179 29 N C 0.802 176.316 175.510 0.006 0.000 1.054 29 N CA 0.448 53.505 53.050 0.011 0.000 0.905 29 N CB 0.523 39.019 38.487 0.015 0.000 0.973 29 N HN 0.291 nan 8.380 nan 0.000 0.448 30 G N 1.848 110.650 108.800 0.004 0.000 2.225 30 G HA2 -0.324 3.662 3.960 0.044 0.000 0.264 30 G HA3 -0.324 3.662 3.960 0.044 0.000 0.264 30 G C 0.118 175.015 174.900 -0.005 0.000 1.060 30 G CA 0.353 45.453 45.100 -0.001 0.000 0.833 30 G HN 0.599 nan 8.290 nan 0.000 0.498 31 R N -0.797 119.700 120.500 -0.005 0.000 2.711 31 R HA 0.573 4.940 4.340 0.044 0.000 0.350 31 R C 0.754 177.043 176.300 -0.018 0.000 1.146 31 R CA 0.424 56.517 56.100 -0.012 0.000 1.190 31 R CB -0.316 29.980 30.300 -0.007 0.000 1.312 31 R HN 1.596 nan 8.270 nan 0.000 0.635 32 S N -1.427 114.261 115.700 -0.020 0.000 3.611 32 S HA -0.231 4.265 4.470 0.044 0.000 0.816 32 S C 0.945 175.535 174.600 -0.017 0.000 1.606 32 S CA 0.262 58.447 58.200 -0.024 0.000 1.362 32 S CB -0.592 62.584 63.200 -0.039 0.000 0.349 32 S HN 0.134 nan 8.310 nan 0.000 0.633 33 V N 2.104 122.006 119.914 -0.020 0.000 2.453 33 V HA -0.146 4.000 4.120 0.044 0.000 0.247 33 V C 2.783 178.860 176.094 -0.028 0.000 1.048 33 V CA 2.152 64.442 62.300 -0.017 0.000 1.049 33 V CB -1.245 30.562 31.823 -0.026 0.000 0.672 33 V HN 0.975 nan 8.190 nan 0.000 0.457 34 N N 0.515 119.188 118.700 -0.044 0.000 2.036 34 N HA -0.224 4.543 4.740 0.044 0.000 0.195 34 N C 2.079 177.562 175.510 -0.045 0.000 1.037 34 N CA 2.503 55.520 53.050 -0.055 0.000 0.855 34 N CB -0.379 38.067 38.487 -0.068 0.000 1.033 34 N HN 0.394 nan 8.380 nan 0.000 0.423 35 S N -0.511 115.153 115.700 -0.060 0.000 2.425 35 S HA -0.017 4.479 4.470 0.044 0.000 0.225 35 S C 1.701 176.317 174.600 0.026 0.000 1.024 35 S CA 0.916 59.081 58.200 -0.058 0.000 0.951 35 S CB -0.355 62.781 63.200 -0.106 0.000 0.796 35 S HN 0.429 nan 8.310 nan 0.000 0.498 36 E N 1.394 121.608 120.200 0.023 0.000 2.085 36 E HA -0.096 4.280 4.350 0.044 0.000 0.194 36 E C 1.739 178.385 176.600 0.075 0.000 0.994 36 E CA 1.597 58.025 56.400 0.046 0.000 0.801 36 E CB -0.342 29.381 29.700 0.038 0.000 0.743 36 E HN 0.641 nan 8.360 nan 0.000 0.453 37 I N -0.464 120.150 120.570 0.074 0.000 2.202 37 I HA -0.244 3.952 4.170 0.044 0.000 0.242 37 I C 2.054 178.246 176.117 0.125 0.000 1.091 37 I CA 1.188 62.546 61.300 0.097 0.000 1.368 37 I CB -0.502 37.528 38.000 0.051 0.000 1.058 37 I HN 0.209 nan 8.210 nan 0.000 0.410 38 Y N 2.594 122.866 120.300 -0.046 0.000 2.040 38 Y HA -0.439 4.098 4.550 -0.022 0.000 0.275 38 Y C 2.775 178.632 175.900 -0.073 0.000 1.171 38 Y CA 2.668 60.721 58.100 -0.078 0.000 1.123 38 Y CB -0.357 38.058 38.460 -0.075 0.000 0.963 38 Y HN 0.334 nan 8.280 nan 0.000 0.493 39 Q N -0.149 119.809 119.800 0.264 0.000 2.167 39 Q HA -0.119 4.248 4.340 0.044 0.000 0.202 39 Q C 1.805 177.842 176.000 0.063 0.000 0.970 39 Q CA 1.438 57.328 55.803 0.144 0.000 0.855 39 Q CB -0.434 28.382 28.738 0.130 0.000 0.911 39 Q HN 0.235 nan 8.270 nan 0.000 0.438 40 R N 0.458 120.999 120.500 0.069 0.000 2.075 40 R HA 0.044 4.411 4.340 0.044 0.000 0.232 40 R C 2.302 178.639 176.300 0.061 0.000 1.126 40 R CA 1.220 57.358 56.100 0.064 0.000 0.963 40 R CB -1.032 29.311 30.300 0.071 0.000 0.858 40 R HN 0.287 nan 8.270 nan 0.000 0.435 41 V N 1.566 121.501 119.914 0.035 0.000 2.307 41 V HA -0.174 3.972 4.120 0.044 0.000 0.245 41 V C 2.286 178.395 176.094 0.024 0.000 1.045 41 V CA 1.596 63.912 62.300 0.028 0.000 1.024 41 V CB -0.394 31.389 31.823 -0.066 0.000 0.651 41 V HN 0.254 nan 8.190 nan 0.000 0.449 42 M N -0.199 119.290 119.600 -0.186 0.000 2.659 42 M HA -0.037 4.469 4.480 0.044 0.000 0.243 42 M C 2.002 178.340 176.300 0.064 0.000 1.111 42 M CA 0.836 56.031 55.300 -0.175 0.000 1.070 42 M CB -0.273 32.090 32.600 -0.395 0.000 1.525 42 M HN 0.456 nan 8.290 nan 0.000 0.517 43 E N 1.164 121.413 120.200 0.083 0.000 2.060 43 E HA -0.116 4.260 4.350 0.044 0.000 0.189 43 E C 1.768 178.426 176.600 0.097 0.000 0.974 43 E CA 1.722 58.170 56.400 0.079 0.000 0.808 43 E CB 0.067 29.801 29.700 0.056 0.000 0.768 43 E HN 0.444 nan 8.360 nan 0.000 0.453 44 S N -0.444 115.333 115.700 0.128 0.000 2.555 44 S HA -0.015 4.481 4.470 0.044 0.000 0.230 44 S C 1.669 176.297 174.600 0.046 0.000 0.978 44 S CA 0.043 58.289 58.200 0.077 0.000 0.934 44 S CB -0.560 62.661 63.200 0.035 0.000 0.766 44 S HN 0.132 nan 8.310 nan 0.000 0.533 45 F N 2.454 122.377 119.950 -0.046 0.000 2.234 45 F HA 0.168 4.731 4.527 0.061 0.000 0.299 45 F C 2.353 178.131 175.800 -0.037 0.000 1.087 45 F CA 0.329 58.298 58.000 -0.051 0.000 1.340 45 F CB -0.428 38.526 39.000 -0.076 0.000 1.031 45 F HN 0.083 nan 8.300 nan 0.000 0.500 46 K N 0.855 121.322 120.400 0.111 0.000 2.107 46 K HA -0.212 4.135 4.320 0.044 0.000 0.211 46 K C 0.711 177.313 176.600 0.004 0.000 1.049 46 K CA 1.470 57.786 56.287 0.049 0.000 0.927 46 K CB -0.658 31.864 32.500 0.037 0.000 0.714 46 K HN 0.209 nan 8.250 nan 0.000 0.452 47 K N 1.632 122.016 120.400 -0.027 0.000 2.805 47 K HA 0.126 4.473 4.320 0.044 0.000 0.227 47 K C 0.582 177.111 176.600 -0.118 0.000 1.207 47 K CA -0.140 56.113 56.287 -0.057 0.000 1.153 47 K CB 0.909 33.380 32.500 -0.048 0.000 1.688 47 K HN -0.057 nan 8.250 nan 0.000 0.467 48 E N 0.990 121.114 120.200 -0.127 0.000 2.324 48 E HA -0.173 4.203 4.350 0.044 0.000 0.205 48 E C 0.479 176.962 176.600 -0.195 0.000 1.031 48 E CA 1.055 57.339 56.400 -0.193 0.000 0.836 48 E CB -0.019 29.617 29.700 -0.108 0.000 0.742 48 E HN 0.612 nan 8.360 nan 0.000 0.491 49 G N 0.844 109.564 108.800 -0.133 0.000 2.508 49 G HA2 0.047 4.033 3.960 0.044 0.000 0.301 49 G HA3 0.047 4.033 3.960 0.044 0.000 0.301 49 G C 0.181 175.010 174.900 -0.118 0.000 0.965 49 G CA -0.330 44.708 45.100 -0.104 0.000 1.339 49 G HN 0.110 nan 8.290 nan 0.000 0.455 50 R N 1.296 121.717 120.500 -0.132 0.000 3.875 50 R HA -0.250 4.116 4.340 0.044 0.000 0.321 50 R C 1.031 177.228 176.300 -0.172 0.000 1.196 50 R CA 0.913 56.937 56.100 -0.126 0.000 0.868 50 R CB -2.581 27.668 30.300 -0.084 0.000 1.333 50 R HN 1.725 nan 8.270 nan 0.000 0.522 51 I N -3.737 116.672 120.570 -0.269 0.000 3.061 51 I HA -0.265 3.931 4.170 0.044 0.000 0.126 51 I C 1.031 177.039 176.117 -0.182 0.000 0.923 51 I CA 1.548 62.637 61.300 -0.352 0.000 2.772 51 I CB -1.399 36.141 38.000 -0.768 0.000 0.844 51 I HN 0.614 nan 8.210 nan 0.000 0.349 52 G N 2.242 110.965 108.800 -0.128 0.000 2.604 52 G HA2 0.078 4.065 3.960 0.044 0.000 0.205 52 G HA3 0.078 4.065 3.960 0.044 0.000 0.205 52 G C 0.637 175.501 174.900 -0.060 0.000 1.186 52 G CA 0.117 45.174 45.100 -0.071 0.000 0.753 52 G HN 2.007 nan 8.290 nan 0.000 0.526 53 A N 0.000 122.780 122.820 -0.067 0.000 0.000 53 A HA 0.000 4.346 4.320 0.044 0.000 0.000 53 A CA 0.000 52.005 52.037 -0.053 0.000 0.000 53 A CB 0.000 18.968 19.000 -0.053 0.000 0.000 53 A HN 0.000 nan 8.150 nan 0.000 0.000