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 3abk_1_L DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.325 175.328 -0.006 0.000 0.993 2 H CA 0.000 55.965 56.048 -0.139 0.000 1.023 2 H CB 0.000 29.670 29.762 -0.154 0.000 1.292 3 Y N 1.679 121.488 120.300 -0.818 0.000 2.316 3 Y HA 0.170 4.720 4.550 0.000 0.000 0.324 3 Y C 0.817 176.533 175.900 -0.307 0.000 1.267 3 Y CA -0.526 57.272 58.100 -0.504 0.000 1.311 3 Y CB 0.378 38.486 38.460 -0.587 0.000 1.267 3 Y HN 0.314 nan 8.280 nan 0.000 0.516 4 E N 2.010 122.208 120.200 -0.002 0.000 2.398 4 E HA 0.099 4.449 4.350 0.000 0.000 0.263 4 E C -0.616 175.964 176.600 -0.033 0.000 1.046 4 E CA 0.050 56.433 56.400 -0.028 0.000 0.908 4 E CB 0.642 30.312 29.700 -0.051 0.000 0.963 4 E HN 0.616 nan 8.360 nan 0.000 0.431 5 E N -0.155 120.033 120.200 -0.019 0.000 2.392 5 E HA 0.676 5.026 4.350 0.000 0.000 0.269 5 E C -0.133 176.453 176.600 -0.024 0.000 0.924 5 E CA -1.051 55.342 56.400 -0.013 0.000 0.784 5 E CB 2.186 31.899 29.700 0.023 0.000 1.292 5 E HN 0.610 nan 8.360 nan 0.000 0.447 6 G N 1.032 109.816 108.800 -0.027 0.000 2.555 6 G HA2 -0.100 3.860 3.960 0.000 0.000 0.686 6 G HA3 -0.100 3.860 3.960 0.000 0.000 0.686 6 G C -2.997 171.874 174.900 -0.048 0.000 1.275 6 G CA -1.322 43.760 45.100 -0.030 0.000 0.871 6 G HN 0.334 nan 8.290 nan 0.000 0.603 7 P HA 0.369 nan 4.420 nan 0.000 0.262 7 P C 1.130 178.384 177.300 -0.076 0.000 1.182 7 P CA 2.198 65.265 63.100 -0.054 0.000 0.761 7 P CB 0.699 32.376 31.700 -0.038 0.000 0.795 8 G N 2.420 111.154 108.800 -0.110 0.000 2.179 8 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 8 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 8 G C 0.956 175.748 174.900 -0.180 0.000 0.977 8 G CA 0.070 45.082 45.100 -0.147 0.000 0.641 8 G HN 0.499 nan 8.290 nan 0.000 0.533 9 K N 0.153 120.458 120.400 -0.158 0.000 2.450 9 K HA 0.135 4.455 4.320 0.000 0.000 0.206 9 K C 1.181 177.679 176.600 -0.170 0.000 1.148 9 K CA 0.630 56.825 56.287 -0.154 0.000 1.014 9 K CB 0.170 32.610 32.500 -0.100 0.000 0.966 9 K HN 0.582 nan 8.250 nan 0.000 0.566 10 N N 1.786 120.385 118.700 -0.168 0.000 2.455 10 N HA 0.083 4.823 4.740 0.000 0.000 0.258 10 N C 0.133 175.519 175.510 -0.207 0.000 1.158 10 N CA -0.206 52.752 53.050 -0.154 0.000 0.893 10 N CB -0.469 37.961 38.487 -0.095 0.000 1.173 10 N HN 0.196 nan 8.380 nan 0.000 0.503 11 I N -4.382 116.001 120.570 -0.312 0.000 2.865 11 I HA 0.504 4.674 4.170 0.000 0.000 0.302 11 I C -2.139 173.736 176.117 -0.403 0.000 1.140 11 I CA -2.202 58.832 61.300 -0.443 0.000 1.021 11 I CB 2.244 39.702 38.000 -0.904 0.000 1.233 11 I HN -0.345 nan 8.210 nan 0.000 0.427 12 P HA 0.174 nan 4.420 nan 0.000 0.257 12 P C -0.501 176.774 177.300 -0.042 0.000 1.281 12 P CA 0.410 63.431 63.100 -0.131 0.000 0.826 12 P CB -0.328 31.350 31.700 -0.037 0.000 1.237 13 F N -2.132 117.733 119.950 -0.142 0.000 2.538 13 F HA 0.717 5.244 4.527 0.000 0.000 0.325 13 F C 0.308 176.045 175.800 -0.106 0.000 1.066 13 F CA -1.810 56.108 58.000 -0.137 0.000 0.946 13 F CB 0.693 39.583 39.000 -0.184 0.000 1.199 13 F HN -0.386 nan 8.300 nan 0.000 0.473 14 S N 0.658 116.398 115.700 0.066 0.000 2.528 14 S HA 0.358 4.828 4.470 0.000 0.000 0.277 14 S C 0.392 175.028 174.600 0.061 0.000 1.297 14 S CA -0.288 57.912 58.200 -0.000 0.000 1.052 14 S CB 0.798 64.004 63.200 0.008 0.000 0.917 14 S HN 1.057 nan 8.310 nan 0.000 0.492 15 V N 2.810 122.713 119.914 -0.018 0.000 3.121 15 V HA 0.442 4.562 4.120 0.000 0.000 0.344 15 V C 1.360 177.435 176.094 -0.030 0.000 1.390 15 V CA 0.018 62.323 62.300 0.008 0.000 1.177 15 V CB 0.032 31.858 31.823 0.004 0.000 1.163 15 V HN 0.730 nan 8.190 nan 0.000 0.484 16 E N 2.113 122.297 120.200 -0.027 0.000 2.077 16 E HA -0.101 4.249 4.350 0.000 0.000 0.193 16 E C 0.994 177.578 176.600 -0.027 0.000 0.989 16 E CA 1.253 57.636 56.400 -0.027 0.000 0.800 16 E CB 0.003 29.692 29.700 -0.018 0.000 0.746 16 E HN 0.784 nan 8.360 nan 0.000 0.452 17 N N -0.273 118.415 118.700 -0.021 0.000 2.399 17 N HA 0.039 4.779 4.740 0.000 0.000 0.280 17 N C 0.240 175.685 175.510 -0.108 0.000 1.008 17 N CA -0.132 52.900 53.050 -0.029 0.000 0.894 17 N CB 1.103 39.613 38.487 0.040 0.000 1.273 17 N HN 0.083 nan 8.380 nan 0.000 0.486 18 K N 2.277 122.501 120.400 -0.293 0.000 2.362 18 K HA -0.011 4.309 4.320 0.000 0.000 0.200 18 K C 0.717 176.994 176.600 -0.538 0.000 1.046 18 K CA 0.755 56.756 56.287 -0.477 0.000 0.952 18 K CB 0.084 32.165 32.500 -0.698 0.000 0.753 18 K HN 0.521 nan 8.250 nan 0.000 0.466 19 W N 1.163 122.475 121.300 0.020 0.000 2.588 19 W HA 0.255 4.915 4.660 -0.000 0.000 0.277 19 W C 2.527 179.056 176.519 0.017 0.000 1.221 19 W CA -0.419 56.936 57.345 0.017 0.000 1.355 19 W CB 0.103 29.571 29.460 0.012 0.000 1.083 19 W HN -0.067 nan 8.180 nan 0.000 0.581 20 R N 0.930 121.543 120.500 0.188 0.000 2.092 20 R HA -0.162 4.178 4.340 0.000 0.000 0.231 20 R C 2.143 178.482 176.300 0.065 0.000 1.119 20 R CA 1.447 57.615 56.100 0.113 0.000 0.970 20 R CB -0.582 29.768 30.300 0.082 0.000 0.864 20 R HN 0.195 nan 8.270 nan 0.000 0.440 21 L N 1.060 122.299 121.223 0.028 0.000 2.046 21 L HA -0.161 4.179 4.340 0.000 0.000 0.208 21 L C 2.087 178.962 176.870 0.009 0.000 1.077 21 L CA 1.511 56.358 54.840 0.012 0.000 0.747 21 L CB -0.695 41.363 42.059 -0.002 0.000 0.896 21 L HN 0.235 nan 8.230 nan 0.000 0.432 22 L N 0.261 121.502 121.223 0.029 0.000 1.990 22 L HA -0.207 4.133 4.340 0.000 0.000 0.213 22 L C 2.566 179.492 176.870 0.093 0.000 1.072 22 L CA 2.328 57.216 54.840 0.081 0.000 0.755 22 L CB -1.321 40.848 42.059 0.184 0.000 0.889 22 L HN 0.349 nan 8.230 nan 0.000 0.432 23 A N -1.175 121.707 122.820 0.104 0.000 1.883 23 A HA -0.246 4.074 4.320 0.000 0.000 0.217 23 A C 2.244 179.858 177.584 0.050 0.000 1.186 23 A CA 2.266 54.352 52.037 0.081 0.000 0.624 23 A CB -0.579 18.468 19.000 0.078 0.000 0.822 23 A HN 0.496 nan 8.150 nan 0.000 0.444 24 M N -0.878 118.735 119.600 0.022 0.000 2.086 24 M HA -0.094 4.386 4.480 0.000 0.000 0.261 24 M C 2.334 178.606 176.300 -0.047 0.000 1.067 24 M CA 1.628 56.913 55.300 -0.026 0.000 1.116 24 M CB -1.238 31.317 32.600 -0.075 0.000 1.348 24 M HN 0.468 nan 8.290 nan 0.000 0.407 25 M N -1.265 118.307 119.600 -0.046 0.000 2.117 25 M HA -0.185 4.295 4.480 0.000 0.000 0.262 25 M C 2.087 178.503 176.300 0.195 0.000 1.065 25 M CA 1.550 56.864 55.300 0.022 0.000 1.114 25 M CB -0.815 31.842 32.600 0.095 0.000 1.361 25 M HN 0.246 nan 8.290 nan 0.000 0.408 26 T N 1.526 116.169 114.554 0.147 0.000 2.607 26 T HA -0.177 4.173 4.350 0.000 0.000 0.267 26 T C 1.771 176.541 174.700 0.115 0.000 1.049 26 T CA 1.520 63.702 62.100 0.136 0.000 1.162 26 T CB -0.440 68.484 68.868 0.095 0.000 0.863 26 T HN 0.323 nan 8.240 nan 0.000 0.424 27 L N -0.420 120.851 121.223 0.078 0.000 2.079 27 L HA -0.064 4.276 4.340 0.000 0.000 0.210 27 L C 2.242 179.147 176.870 0.059 0.000 1.081 27 L CA 1.314 56.189 54.840 0.058 0.000 0.752 27 L CB -0.542 41.541 42.059 0.040 0.000 0.896 27 L HN 0.238 nan 8.230 nan 0.000 0.433 28 F N 0.429 120.291 119.950 -0.146 0.000 2.053 28 F HA -0.158 4.369 4.527 0.000 0.000 0.292 28 F C 2.230 177.893 175.800 -0.228 0.000 1.125 28 F CA 1.341 59.168 58.000 -0.287 0.000 1.193 28 F CB -0.559 38.110 39.000 -0.552 0.000 0.996 28 F HN -0.175 nan 8.300 nan 0.000 0.470 29 F N 0.680 120.646 119.950 0.025 0.000 2.134 29 F HA -0.068 4.459 4.527 0.000 0.000 0.299 29 F C 2.697 178.496 175.800 -0.002 0.000 1.097 29 F CA 1.051 59.016 58.000 -0.058 0.000 1.264 29 F CB -1.262 37.759 39.000 0.036 0.000 1.001 29 F HN 0.144 nan 8.300 nan 0.000 0.479 30 G N -0.171 108.762 108.800 0.221 0.000 2.442 30 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 30 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 30 G C 1.730 176.729 174.900 0.165 0.000 1.141 30 G CA 1.222 46.432 45.100 0.184 0.000 0.763 30 G HN 0.455 nan 8.290 nan 0.000 0.554 31 S N 0.478 116.216 115.700 0.063 0.000 2.387 31 S HA 0.106 4.576 4.470 0.000 0.000 0.226 31 S C 2.441 177.059 174.600 0.029 0.000 1.026 31 S CA 1.319 59.531 58.200 0.021 0.000 0.972 31 S CB -0.630 62.544 63.200 -0.044 0.000 0.814 31 S HN 0.428 nan 8.310 nan 0.000 0.477 32 G N 0.954 109.747 108.800 -0.012 0.000 2.414 32 G HA2 -0.120 3.840 3.960 0.000 0.000 0.215 32 G HA3 -0.120 3.840 3.960 0.000 0.000 0.215 32 G C 1.188 176.180 174.900 0.153 0.000 1.188 32 G CA 0.701 45.806 45.100 0.009 0.000 0.783 32 G HN 0.475 nan 8.290 nan 0.000 0.537 33 F N 2.354 122.358 119.950 0.090 0.000 2.161 33 F HA -0.026 4.501 4.527 0.000 0.000 0.300 33 F C 2.763 178.751 175.800 0.314 0.000 1.089 33 F CA 1.482 59.588 58.000 0.176 0.000 1.282 33 F CB -0.013 39.084 39.000 0.161 0.000 1.010 33 F HN 0.223 nan 8.300 nan 0.000 0.485 34 A N -0.287 122.766 122.820 0.388 0.000 2.016 34 A HA 0.137 4.457 4.320 0.000 0.000 0.217 34 A C 2.343 180.179 177.584 0.420 0.000 1.162 34 A CA 1.033 53.340 52.037 0.450 0.000 0.662 34 A CB -1.295 17.931 19.000 0.375 0.000 0.812 34 A HN 0.424 nan 8.150 nan 0.000 0.450 35 A N 0.903 123.848 122.820 0.209 0.000 1.892 35 A HA -0.097 4.223 4.320 0.000 0.000 0.218 35 A C 0.198 177.835 177.584 0.089 0.000 1.188 35 A CA 2.024 54.146 52.037 0.141 0.000 0.631 35 A CB -1.723 17.298 19.000 0.035 0.000 0.822 35 A HN 0.450 nan 8.150 nan 0.000 0.447 36 P HA -0.106 nan 4.420 nan 0.000 0.218 36 P C 0.974 178.085 177.300 -0.315 0.000 1.149 36 P CA 0.914 63.865 63.100 -0.248 0.000 0.817 36 P CB -0.194 31.230 31.700 -0.462 0.000 0.785 37 F N -2.007 117.881 119.950 -0.104 0.000 2.134 37 F HA -0.122 4.405 4.527 0.000 0.000 0.299 37 F C 1.993 177.644 175.800 -0.248 0.000 1.097 37 F CA 1.277 59.158 58.000 -0.198 0.000 1.264 37 F CB -1.253 37.592 39.000 -0.259 0.000 1.001 37 F HN -0.156 nan 8.300 nan 0.000 0.479 38 F N -0.333 119.692 119.950 0.125 0.000 2.456 38 F HA -0.024 4.503 4.527 0.000 0.000 0.298 38 F C 2.159 177.994 175.800 0.059 0.000 1.104 38 F CA 0.674 58.724 58.000 0.083 0.000 1.435 38 F CB -0.683 38.354 39.000 0.063 0.000 1.078 38 F HN -0.094 nan 8.300 nan 0.000 0.546 39 I N -1.040 119.614 120.570 0.140 0.000 2.252 39 I HA -0.235 3.935 4.170 0.000 0.000 0.245 39 I C 2.265 178.430 176.117 0.080 0.000 1.102 39 I CA 0.738 62.092 61.300 0.091 0.000 1.385 39 I CB -0.505 37.506 38.000 0.019 0.000 1.064 39 I HN -0.119 nan 8.210 nan 0.000 0.414 40 V N 1.068 120.974 119.914 -0.014 0.000 2.287 40 V HA -0.320 3.800 4.120 0.000 0.000 0.248 40 V C 2.663 178.750 176.094 -0.012 0.000 1.053 40 V CA 2.216 64.493 62.300 -0.039 0.000 1.027 40 V CB -0.781 30.983 31.823 -0.100 0.000 0.646 40 V HN 0.444 nan 8.190 nan 0.000 0.447 41 R N -0.413 120.078 120.500 -0.015 0.000 2.073 41 R HA -0.261 4.079 4.340 0.000 0.000 0.234 41 R C 2.406 178.740 176.300 0.056 0.000 1.134 41 R CA 2.387 58.481 56.100 -0.010 0.000 0.952 41 R CB -0.591 29.664 30.300 -0.075 0.000 0.850 41 R HN 0.723 nan 8.270 nan 0.000 0.433 42 H N 0.327 119.410 119.070 0.022 0.000 2.289 42 H HA -0.156 4.400 4.556 0.000 0.000 0.294 42 H C 2.066 177.400 175.328 0.010 0.000 1.095 42 H CA 2.438 58.505 56.048 0.032 0.000 1.256 42 H CB -0.025 29.766 29.762 0.048 0.000 1.359 42 H HN 0.266 nan 8.280 nan 0.000 0.487 43 Q N 0.082 119.834 119.800 -0.080 0.000 2.084 43 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 43 Q C 2.780 178.708 176.000 -0.121 0.000 0.978 43 Q CA 1.405 57.123 55.803 -0.142 0.000 0.844 43 Q CB -0.235 28.484 28.738 -0.032 0.000 0.898 43 Q HN 0.541 nan 8.270 nan 0.000 0.426 44 L N 0.215 121.396 121.223 -0.071 0.000 2.093 44 L HA -0.159 4.181 4.340 0.000 0.000 0.208 44 L C 2.337 179.167 176.870 -0.067 0.000 1.085 44 L CA 0.709 55.514 54.840 -0.058 0.000 0.755 44 L CB -0.378 41.657 42.059 -0.040 0.000 0.904 44 L HN 0.176 nan 8.230 nan 0.000 0.435 45 L N -0.471 120.706 121.223 -0.076 0.000 2.291 45 L HA -0.159 4.181 4.340 0.000 0.000 0.214 45 L C 2.210 179.021 176.870 -0.098 0.000 1.120 45 L CA 0.947 55.746 54.840 -0.068 0.000 0.799 45 L CB -0.362 41.677 42.059 -0.032 0.000 0.925 45 L HN 0.215 nan 8.230 nan 0.000 0.446 46 K N -0.024 120.277 120.400 -0.165 0.000 2.504 46 K HA -0.020 4.300 4.320 0.000 0.000 0.195 46 K C 0.363 176.912 176.600 -0.084 0.000 1.036 46 K CA 0.287 56.486 56.287 -0.146 0.000 0.984 46 K CB 0.133 32.512 32.500 -0.202 0.000 0.788 46 K HN 0.109 nan 8.250 nan 0.000 0.488 47 K N 0.000 120.357 120.400 -0.072 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 47 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543