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 1zei_1_F DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLcGSH LVEALYLVcG ERGFFYTDKA AKGIVEQccT SIcSLYQLEN DATA SEQUENCE YcN 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.800 175.800 0.000 0.000 0.967 1 F CA 0.000 58.001 58.000 0.001 0.000 1.383 1 F CB 0.000 39.003 39.000 0.004 0.000 1.145 2 V N 5.006 124.510 119.914 -0.682 0.000 2.376 2 V HA 0.319 4.440 4.120 0.002 0.000 0.287 2 V C -0.511 175.335 176.094 -0.414 0.000 1.015 2 V CA -0.883 61.190 62.300 -0.378 0.000 0.834 2 V CB 1.399 33.068 31.823 -0.257 0.000 1.001 2 V HN 0.676 nan 8.190 nan 0.000 0.428 3 N N 4.312 123.019 118.700 0.012 0.000 2.431 3 N HA 0.094 4.835 4.740 0.002 0.000 0.265 3 N C 1.046 176.581 175.510 0.043 0.000 1.184 3 N CA 0.325 53.461 53.050 0.142 0.000 0.943 3 N CB 1.364 40.007 38.487 0.261 0.000 1.080 3 N HN 0.687 nan 8.380 nan 0.000 0.477 4 Q N 1.749 121.559 119.800 0.016 0.000 2.170 4 Q HA -0.224 4.117 4.340 0.002 0.000 0.203 4 Q C 0.922 176.975 176.000 0.087 0.000 0.976 4 Q CA 1.345 57.160 55.803 0.021 0.000 0.858 4 Q CB -0.133 28.614 28.738 0.016 0.000 0.907 4 Q HN 0.728 nan 8.270 nan 0.000 0.433 5 H N 0.395 119.480 119.070 0.025 0.000 2.428 5 H HA -0.010 4.547 4.556 0.002 0.000 0.296 5 H C 1.670 177.019 175.328 0.034 0.000 1.062 5 H CA 1.197 57.260 56.048 0.025 0.000 1.350 5 H CB -0.001 29.780 29.762 0.031 0.000 1.403 5 H HN 0.117 nan 8.280 nan 0.000 0.533 6 L N -1.103 120.104 121.223 -0.025 0.000 2.179 6 L HA -0.087 4.254 4.340 0.002 0.000 0.208 6 L C 2.803 179.706 176.870 0.055 0.000 1.096 6 L CA 0.745 55.554 54.840 -0.051 0.000 0.779 6 L CB -0.464 41.629 42.059 0.057 0.000 0.922 6 L HN 0.441 nan 8.230 nan 0.000 0.443 7 c N 0.619 119.248 118.600 0.049 0.000 2.432 7 c HA -0.093 4.478 4.570 0.002 0.000 0.277 7 c C 2.921 177.041 174.090 0.049 0.000 1.249 7 c CA 1.060 57.421 56.329 0.054 0.000 1.725 7 c CB -1.150 41.352 42.510 -0.012 0.000 2.028 7 c HN 0.635 nan 8.230 nan 0.000 0.477 8 G N 0.472 109.270 108.800 -0.004 0.000 2.469 8 G HA2 -0.276 3.686 3.960 0.002 0.000 0.219 8 G HA3 -0.276 3.686 3.960 0.002 0.000 0.219 8 G C 1.880 176.745 174.900 -0.058 0.000 1.150 8 G CA 1.698 46.779 45.100 -0.030 0.000 0.763 8 G HN 0.770 nan 8.290 nan 0.000 0.561 9 S N -0.030 115.599 115.700 -0.119 0.000 2.383 9 S HA -0.178 4.293 4.470 0.002 0.000 0.229 9 S C 2.019 176.525 174.600 -0.156 0.000 1.030 9 S CA 1.469 59.565 58.200 -0.174 0.000 1.002 9 S CB -0.763 62.275 63.200 -0.270 0.000 0.829 9 S HN 0.568 nan 8.310 nan 0.000 0.467 10 H N 0.566 119.593 119.070 -0.073 0.000 2.387 10 H HA 0.075 4.633 4.556 0.003 0.000 0.299 10 H C 2.151 177.451 175.328 -0.047 0.000 1.090 10 H CA 1.513 57.531 56.048 -0.050 0.000 1.332 10 H CB -0.306 29.430 29.762 -0.042 0.000 1.386 10 H HN 0.327 nan 8.280 nan 0.000 0.516 11 L N 0.537 121.797 121.223 0.062 0.000 2.109 11 L HA -0.088 4.253 4.340 0.002 0.000 0.207 11 L C 2.422 179.266 176.870 -0.044 0.000 1.086 11 L CA 0.881 55.717 54.840 -0.007 0.000 0.760 11 L CB -0.469 41.561 42.059 -0.048 0.000 0.910 11 L HN -0.062 nan 8.230 nan 0.000 0.437 12 V N -0.434 119.442 119.914 -0.062 0.000 2.407 12 V HA -0.222 3.900 4.120 0.002 0.000 0.248 12 V C 2.595 178.678 176.094 -0.019 0.000 1.055 12 V CA 1.478 63.731 62.300 -0.078 0.000 1.049 12 V CB -0.521 31.248 31.823 -0.088 0.000 0.662 12 V HN 0.440 nan 8.190 nan 0.000 0.455 13 E N 0.341 120.535 120.200 -0.011 0.000 2.051 13 E HA -0.187 4.164 4.350 0.002 0.000 0.192 13 E C 2.415 179.075 176.600 0.100 0.000 0.991 13 E CA 1.553 57.981 56.400 0.046 0.000 0.799 13 E CB -0.583 29.119 29.700 0.004 0.000 0.748 13 E HN 0.553 nan 8.360 nan 0.000 0.449 14 A N 1.258 124.116 122.820 0.062 0.000 1.883 14 A HA -0.181 4.140 4.320 0.002 0.000 0.217 14 A C 2.425 180.035 177.584 0.043 0.000 1.186 14 A CA 1.448 53.517 52.037 0.052 0.000 0.624 14 A CB -0.850 18.171 19.000 0.036 0.000 0.822 14 A HN 0.205 nan 8.150 nan 0.000 0.444 15 L N -2.122 119.112 121.223 0.018 0.000 2.141 15 L HA -0.176 4.166 4.340 0.002 0.000 0.209 15 L C 2.532 179.441 176.870 0.064 0.000 1.094 15 L CA 1.487 56.334 54.840 0.011 0.000 0.763 15 L CB -0.612 41.397 42.059 -0.083 0.000 0.908 15 L HN 0.616 nan 8.230 nan 0.000 0.437 16 Y N 0.193 120.491 120.300 -0.002 0.000 2.165 16 Y HA -0.306 4.244 4.550 0.001 0.000 0.286 16 Y C 2.329 178.250 175.900 0.035 0.000 1.155 16 Y CA 1.471 59.590 58.100 0.032 0.000 1.164 16 Y CB -0.129 38.343 38.460 0.020 0.000 0.978 16 Y HN 0.015 nan 8.280 nan 0.000 0.513 17 L N -0.500 120.676 121.223 -0.078 0.000 1.989 17 L HA -0.172 4.169 4.340 0.002 0.000 0.211 17 L C 2.414 179.227 176.870 -0.095 0.000 1.071 17 L CA 1.748 56.532 54.840 -0.093 0.000 0.749 17 L CB -1.332 40.735 42.059 0.013 0.000 0.890 17 L HN 0.243 nan 8.230 nan 0.000 0.431 18 V N -1.707 118.183 119.914 -0.041 0.000 2.302 18 V HA -0.250 3.871 4.120 0.002 0.000 0.243 18 V C 2.517 178.596 176.094 -0.025 0.000 1.036 18 V CA 1.644 63.934 62.300 -0.018 0.000 1.020 18 V CB -0.177 31.653 31.823 0.012 0.000 0.657 18 V HN 0.521 nan 8.190 nan 0.000 0.453 19 c N -0.582 118.013 118.600 -0.008 0.000 2.507 19 c HA 0.390 4.961 4.570 0.002 0.000 0.280 19 c C 2.229 176.310 174.090 -0.016 0.000 1.345 19 c CA 0.110 56.454 56.329 0.026 0.000 1.736 19 c CB -0.948 41.630 42.510 0.114 0.000 2.060 19 c HN 0.802 nan 8.230 nan 0.000 0.498 20 G N 1.210 109.951 108.800 -0.097 0.000 2.692 20 G HA2 -0.405 3.557 3.960 0.002 0.000 0.339 20 G HA3 -0.405 3.557 3.960 0.002 0.000 0.339 20 G C 0.653 175.527 174.900 -0.044 0.000 1.226 20 G CA 1.144 46.137 45.100 -0.179 0.000 0.979 20 G HN 0.544 nan 8.290 nan 0.000 0.549 21 E N 0.856 121.040 120.200 -0.027 0.000 2.481 21 E HA 0.130 4.481 4.350 0.002 0.000 0.195 21 E C 2.646 179.260 176.600 0.023 0.000 1.047 21 E CA 0.250 56.656 56.400 0.010 0.000 0.867 21 E CB 0.034 29.736 29.700 0.003 0.000 0.858 21 E HN 0.506 nan 8.360 nan 0.000 0.513 22 R N 0.500 121.016 120.500 0.027 0.000 2.127 22 R HA -0.056 4.286 4.340 0.002 0.000 0.238 22 R C 1.459 177.801 176.300 0.069 0.000 1.134 22 R CA 0.670 56.795 56.100 0.041 0.000 0.975 22 R CB -0.486 29.840 30.300 0.045 0.000 0.865 22 R HN 0.212 nan 8.270 nan 0.000 0.447 23 G N 0.757 109.624 108.800 0.112 0.000 2.574 23 G HA2 -0.327 3.634 3.960 0.002 0.000 0.282 23 G HA3 -0.327 3.634 3.960 0.002 0.000 0.282 23 G C -0.068 175.021 174.900 0.316 0.000 1.257 23 G CA 0.532 45.742 45.100 0.184 0.000 0.956 23 G HN 0.414 nan 8.290 nan 0.000 0.560 24 F N -3.934 116.091 119.950 0.126 0.000 2.741 24 F HA 0.723 5.251 4.527 0.002 0.000 0.313 24 F C -1.019 174.916 175.800 0.225 0.000 1.153 24 F CA -2.089 56.012 58.000 0.169 0.000 0.931 24 F CB 1.159 40.257 39.000 0.163 0.000 1.335 24 F HN 0.683 nan 8.300 nan 0.000 0.460 25 F N 2.948 122.996 119.950 0.164 0.000 2.308 25 F HA 0.456 4.984 4.527 0.002 0.000 0.370 25 F C -0.794 175.159 175.800 0.256 0.000 1.100 25 F CA -1.122 56.932 58.000 0.091 0.000 1.108 25 F CB 0.399 39.442 39.000 0.072 0.000 1.293 25 F HN 0.579 nan 8.300 nan 0.000 0.478 26 Y N 5.564 125.767 120.300 -0.161 0.000 2.465 26 Y HA 0.365 4.917 4.550 0.002 0.000 0.331 26 Y C 0.155 176.038 175.900 -0.028 0.000 1.102 26 Y CA 0.154 58.307 58.100 0.089 0.000 1.358 26 Y CB 0.390 38.895 38.460 0.074 0.000 1.213 26 Y HN 0.659 nan 8.280 nan 0.000 0.525 27 T N 1.854 116.126 114.554 -0.470 0.000 2.912 27 T HA 0.228 4.579 4.350 0.002 0.000 0.299 27 T C 0.320 174.703 174.700 -0.529 0.000 1.052 27 T CA -0.956 60.975 62.100 -0.281 0.000 0.996 27 T CB 1.536 70.401 68.868 -0.006 0.000 1.070 27 T HN 0.539 nan 8.240 nan 0.000 0.465 28 D N 1.064 121.320 120.400 -0.240 0.000 2.149 28 D HA -0.169 4.472 4.640 0.002 0.000 0.194 28 D C 1.787 178.025 176.300 -0.104 0.000 1.001 28 D CA 1.584 55.511 54.000 -0.122 0.000 0.849 28 D CB 0.038 40.859 40.800 0.035 0.000 0.939 28 D HN 0.789 nan 8.370 nan 0.000 0.449 29 K N 0.588 120.953 120.400 -0.058 0.000 2.057 29 K HA -0.089 4.233 4.320 0.002 0.000 0.207 29 K C 2.000 178.589 176.600 -0.019 0.000 1.049 29 K CA 1.397 57.672 56.287 -0.020 0.000 0.931 29 K CB -0.053 32.452 32.500 0.009 0.000 0.714 29 K HN 0.041 nan 8.250 nan 0.000 0.440 30 A N 0.896 123.697 122.820 -0.032 0.000 1.930 30 A HA 0.002 4.323 4.320 0.002 0.000 0.217 30 A C 2.300 179.846 177.584 -0.062 0.000 1.175 30 A CA 1.534 53.597 52.037 0.043 0.000 0.627 30 A CB -0.658 18.423 19.000 0.135 0.000 0.815 30 A HN 0.492 nan 8.150 nan 0.000 0.443 31 A N 0.125 122.827 122.820 -0.196 0.000 1.902 31 A HA -0.161 4.160 4.320 0.002 0.000 0.217 31 A C 2.158 179.689 177.584 -0.088 0.000 1.181 31 A CA 1.907 53.842 52.037 -0.171 0.000 0.623 31 A CB -0.417 18.484 19.000 -0.165 0.000 0.818 31 A HN 0.531 nan 8.150 nan 0.000 0.443 32 K N -0.436 119.932 120.400 -0.053 0.000 2.103 32 K HA -0.063 4.258 4.320 0.002 0.000 0.204 32 K C 2.000 178.587 176.600 -0.022 0.000 1.052 32 K CA 1.314 57.588 56.287 -0.021 0.000 0.945 32 K CB -0.508 31.991 32.500 -0.002 0.000 0.722 32 K HN 0.354 nan 8.250 nan 0.000 0.443 33 G N 1.800 110.595 108.800 -0.009 0.000 2.418 33 G HA2 -0.251 3.710 3.960 0.002 0.000 0.217 33 G HA3 -0.251 3.710 3.960 0.002 0.000 0.217 33 G C 1.502 176.403 174.900 0.002 0.000 1.158 33 G CA 0.753 45.870 45.100 0.027 0.000 0.771 33 G HN 0.382 nan 8.290 nan 0.000 0.545 34 I N 0.304 120.808 120.570 -0.109 0.000 2.439 34 I HA -0.083 4.088 4.170 0.002 0.000 0.251 34 I C 2.488 178.518 176.117 -0.144 0.000 1.139 34 I CA 0.640 61.793 61.300 -0.245 0.000 1.438 34 I CB 0.190 37.796 38.000 -0.657 0.000 1.085 34 I HN 0.057 nan 8.210 nan 0.000 0.427 35 V N 0.504 120.356 119.914 -0.104 0.000 2.719 35 V HA -0.168 3.954 4.120 0.002 0.000 0.252 35 V C 2.192 178.258 176.094 -0.046 0.000 1.065 35 V CA 1.472 63.731 62.300 -0.068 0.000 1.086 35 V CB -0.531 31.267 31.823 -0.041 0.000 0.700 35 V HN 0.406 nan 8.190 nan 0.000 0.467 36 E N -0.007 120.173 120.200 -0.034 0.000 2.015 36 E HA -0.277 4.074 4.350 0.002 0.000 0.191 36 E C 2.287 178.875 176.600 -0.020 0.000 0.991 36 E CA 1.539 57.925 56.400 -0.023 0.000 0.802 36 E CB -0.120 29.575 29.700 -0.008 0.000 0.759 36 E HN 0.603 nan 8.360 nan 0.000 0.447 37 Q N -0.097 119.699 119.800 -0.007 0.000 2.079 37 Q HA -0.141 4.200 4.340 0.002 0.000 0.200 37 Q C 1.694 177.690 176.000 -0.007 0.000 0.974 37 Q CA 1.453 57.260 55.803 0.006 0.000 0.840 37 Q CB 0.061 28.824 28.738 0.041 0.000 0.898 37 Q HN 0.300 nan 8.270 nan 0.000 0.430 38 c N -0.541 118.044 118.600 -0.024 0.000 2.791 38 c HA 0.221 4.792 4.570 0.002 0.000 0.270 38 c C 1.774 175.839 174.090 -0.041 0.000 1.257 38 c CA -0.552 55.761 56.329 -0.027 0.000 1.699 38 c CB -0.630 41.854 42.510 -0.044 0.000 1.904 38 c HN 0.630 nan 8.230 nan 0.000 0.603 39 c N 0.835 119.406 118.600 -0.049 0.000 2.791 39 c HA 0.095 4.667 4.570 0.002 0.000 0.270 39 c C 2.403 176.447 174.090 -0.077 0.000 1.257 39 c CA 0.906 57.197 56.329 -0.064 0.000 1.699 39 c CB -1.709 40.760 42.510 -0.069 0.000 1.904 39 c HN 0.819 nan 8.230 nan 0.000 0.603 40 T N -2.472 112.046 114.554 -0.059 0.000 3.019 40 T HA 0.139 4.490 4.350 0.002 0.000 0.247 40 T C 0.580 175.256 174.700 -0.040 0.000 0.992 40 T CA 0.549 62.614 62.100 -0.057 0.000 1.036 40 T CB -0.068 68.769 68.868 -0.051 0.000 1.063 40 T HN 0.415 nan 8.240 nan 0.000 0.476 41 S N 0.546 116.230 115.700 -0.026 0.000 2.542 41 S HA 0.724 5.195 4.470 0.002 0.000 0.293 41 S C -0.550 174.041 174.600 -0.015 0.000 1.089 41 S CA -1.019 57.171 58.200 -0.018 0.000 0.961 41 S CB 1.194 64.390 63.200 -0.007 0.000 1.062 41 S HN 0.356 nan 8.310 nan 0.000 0.483 42 I N 1.688 122.250 120.570 -0.014 0.000 2.556 42 I HA 0.129 4.300 4.170 0.002 0.000 0.284 42 I C -0.009 176.110 176.117 0.004 0.000 1.114 42 I CA -0.293 60.999 61.300 -0.012 0.000 1.418 42 I CB 0.242 38.234 38.000 -0.013 0.000 1.394 42 I HN 0.657 nan 8.210 nan 0.000 0.552 43 c N 5.316 123.922 118.600 0.010 0.000 2.401 43 c HA 0.347 4.919 4.570 0.002 0.000 0.365 43 c C 0.916 175.033 174.090 0.045 0.000 1.250 43 c CA -0.381 55.970 56.329 0.037 0.000 2.131 43 c CB 1.002 43.540 42.510 0.047 0.000 2.445 43 c HN 0.835 nan 8.230 nan 0.000 0.550 44 S N 1.385 117.124 115.700 0.065 0.000 2.655 44 S HA 0.344 4.815 4.470 0.002 0.000 0.265 44 S C 1.101 175.764 174.600 0.104 0.000 1.240 44 S CA -0.479 57.765 58.200 0.074 0.000 0.986 44 S CB 0.344 63.588 63.200 0.074 0.000 0.985 44 S HN 0.637 nan 8.310 nan 0.000 0.562 45 L N 1.178 122.461 121.223 0.100 0.000 2.201 45 L HA -0.023 4.319 4.340 0.002 0.000 0.212 45 L C 2.194 179.145 176.870 0.135 0.000 1.105 45 L CA 1.251 56.148 54.840 0.095 0.000 0.775 45 L CB -0.607 41.496 42.059 0.073 0.000 0.913 45 L HN 0.843 nan 8.230 nan 0.000 0.440 46 Y N 1.053 121.370 120.300 0.028 0.000 2.373 46 Y HA -0.163 4.388 4.550 0.003 0.000 0.293 46 Y C 2.467 178.389 175.900 0.037 0.000 1.129 46 Y CA 1.098 59.214 58.100 0.027 0.000 1.226 46 Y CB -0.284 38.185 38.460 0.016 0.000 1.000 46 Y HN 0.174 nan 8.280 nan 0.000 0.549 47 Q N 0.026 120.053 119.800 0.378 0.000 2.119 47 Q HA -0.130 4.212 4.340 0.002 0.000 0.201 47 Q C 2.218 178.338 176.000 0.199 0.000 0.972 47 Q CA 1.891 57.851 55.803 0.262 0.000 0.847 47 Q CB -0.145 28.722 28.738 0.215 0.000 0.903 47 Q HN 0.499 nan 8.270 nan 0.000 0.433 48 L N 0.213 121.540 121.223 0.173 0.000 2.109 48 L HA -0.142 4.199 4.340 0.002 0.000 0.207 48 L C 2.275 179.247 176.870 0.170 0.000 1.086 48 L CA 0.928 55.884 54.840 0.194 0.000 0.760 48 L CB -0.315 41.799 42.059 0.092 0.000 0.910 48 L HN 0.268 nan 8.230 nan 0.000 0.437 49 E N 0.719 120.946 120.200 0.044 0.000 2.267 49 E HA -0.240 4.111 4.350 0.002 0.000 0.197 49 E C 1.706 178.274 176.600 -0.054 0.000 0.998 49 E CA 1.051 57.437 56.400 -0.023 0.000 0.830 49 E CB -0.015 29.605 29.700 -0.133 0.000 0.751 49 E HN 0.519 nan 8.360 nan 0.000 0.491 50 N N -0.950 117.689 118.700 -0.102 0.000 2.258 50 N HA -0.195 4.546 4.740 0.002 0.000 0.187 50 N C 0.850 176.227 175.510 -0.221 0.000 1.012 50 N CA 1.073 54.004 53.050 -0.199 0.000 0.870 50 N CB -0.054 38.255 38.487 -0.297 0.000 0.977 50 N HN 0.262 nan 8.380 nan 0.000 0.434 51 Y N 0.081 120.380 120.300 -0.002 0.000 2.511 51 Y HA 0.178 4.729 4.550 0.002 0.000 0.279 51 Y C 1.108 177.060 175.900 0.086 0.000 1.157 51 Y CA -0.594 57.529 58.100 0.038 0.000 1.300 51 Y CB -0.084 38.387 38.460 0.019 0.000 1.052 51 Y HN 0.042 nan 8.280 nan 0.000 0.529 52 c N 0.869 119.581 118.600 0.187 0.000 2.633 52 c HA 0.051 4.623 4.570 0.002 0.000 0.345 52 c C 0.944 175.123 174.090 0.148 0.000 1.384 52 c CA -0.540 55.896 56.329 0.177 0.000 2.418 52 c CB -0.071 42.497 42.510 0.097 0.000 2.425 52 c HN 0.479 nan 8.230 nan 0.000 0.705 53 N N 0.000 118.786 118.700 0.143 0.000 0.000 53 N HA 0.000 4.741 4.740 0.002 0.000 0.000 53 N CA 0.000 53.111 53.050 0.101 0.000 0.000 53 N CB 0.000 38.569 38.487 0.137 0.000 0.000 53 N HN 0.000 nan 8.380 nan 0.000 0.000