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 1zim_1_C DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKQYHLE NEVARLKKLV GE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.299 176.300 -0.002 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 2 M N 1.412 121.011 119.600 -0.002 0.000 2.334 2 M HA 0.074 4.556 4.480 0.003 0.000 0.266 2 M C 2.143 178.441 176.300 -0.003 0.000 1.082 2 M CA 1.440 56.738 55.300 -0.003 0.000 1.141 2 M CB -0.381 32.217 32.600 -0.003 0.000 1.380 2 M HN 0.042 nan 8.290 nan 0.000 0.440 3 K N 0.262 120.660 120.400 -0.003 0.000 2.155 3 K HA -0.114 4.208 4.320 0.003 0.000 0.203 3 K C 2.013 178.611 176.600 -0.004 0.000 1.052 3 K CA 1.088 57.373 56.287 -0.004 0.000 0.948 3 K CB -0.054 32.443 32.500 -0.004 0.000 0.728 3 K HN 0.177 nan 8.250 nan 0.000 0.448 4 Q N 0.859 120.658 119.800 -0.003 0.000 1.985 4 Q HA -0.207 4.134 4.340 0.003 0.000 0.207 4 Q C 2.111 178.110 176.000 -0.002 0.000 0.996 4 Q CA 2.079 57.881 55.803 -0.002 0.000 0.851 4 Q CB -0.316 28.422 28.738 -0.001 0.000 0.921 4 Q HN 0.466 nan 8.270 nan 0.000 0.418 5 L N 0.664 121.886 121.223 -0.002 0.000 2.013 5 L HA -0.254 4.087 4.340 0.003 0.000 0.212 5 L C 2.619 179.486 176.870 -0.004 0.000 1.073 5 L CA 1.931 56.770 54.840 -0.003 0.000 0.753 5 L CB -0.667 41.391 42.059 -0.003 0.000 0.890 5 L HN 0.468 nan 8.230 nan 0.000 0.432 6 E N 0.004 120.201 120.200 -0.005 0.000 2.160 6 E HA -0.267 4.084 4.350 0.003 0.000 0.195 6 E C 1.494 178.090 176.600 -0.008 0.000 0.991 6 E CA 1.632 58.027 56.400 -0.007 0.000 0.810 6 E CB 0.041 29.736 29.700 -0.008 0.000 0.742 6 E HN 0.528 nan 8.360 nan 0.000 0.466 7 D N 0.301 120.697 120.400 -0.006 0.000 2.144 7 D HA -0.126 4.515 4.640 0.003 0.000 0.200 7 D C 1.858 178.155 176.300 -0.004 0.000 0.978 7 D CA 0.983 54.980 54.000 -0.005 0.000 0.833 7 D CB -0.083 40.715 40.800 -0.003 0.000 0.961 7 D HN 0.067 nan 8.370 nan 0.000 0.470 8 K N 0.547 120.946 120.400 -0.003 0.000 2.116 8 K HA -0.008 4.314 4.320 0.003 0.000 0.203 8 K C 2.019 178.618 176.600 -0.002 0.000 1.052 8 K CA 0.219 56.506 56.287 -0.001 0.000 0.952 8 K CB -0.081 32.419 32.500 0.000 0.000 0.729 8 K HN -0.096 nan 8.250 nan 0.000 0.446 9 V N 1.062 120.973 119.914 -0.005 0.000 2.515 9 V HA -0.195 3.927 4.120 0.003 0.000 0.250 9 V C 1.856 177.944 176.094 -0.010 0.000 1.058 9 V CA 1.634 63.930 62.300 -0.006 0.000 1.064 9 V CB -0.348 31.471 31.823 -0.007 0.000 0.675 9 V HN 0.357 nan 8.190 nan 0.000 0.461 10 E N 0.124 120.316 120.200 -0.012 0.000 2.058 10 E HA -0.257 4.095 4.350 0.003 0.000 0.194 10 E C 2.255 178.844 176.600 -0.018 0.000 0.997 10 E CA 1.705 58.094 56.400 -0.019 0.000 0.801 10 E CB -0.096 29.594 29.700 -0.017 0.000 0.746 10 E HN 0.721 nan 8.360 nan 0.000 0.450 11 E N 0.615 120.809 120.200 -0.009 0.000 2.031 11 E HA -0.180 4.172 4.350 0.003 0.000 0.193 11 E C 2.268 178.866 176.600 -0.002 0.000 0.994 11 E CA 0.841 57.239 56.400 -0.004 0.000 0.800 11 E CB -0.176 29.526 29.700 0.004 0.000 0.752 11 E HN 0.211 nan 8.360 nan 0.000 0.447 12 L N 0.902 122.125 121.223 -0.001 0.000 2.127 12 L HA -0.204 4.138 4.340 0.003 0.000 0.211 12 L C 2.421 179.293 176.870 0.003 0.000 1.089 12 L CA 0.763 55.606 54.840 0.004 0.000 0.757 12 L CB -0.332 41.730 42.059 0.004 0.000 0.899 12 L HN 0.154 nan 8.230 nan 0.000 0.434 13 L N -1.136 120.082 121.223 -0.009 0.000 2.027 13 L HA -0.208 4.134 4.340 0.003 0.000 0.206 13 L C 2.871 179.732 176.870 -0.015 0.000 1.074 13 L CA 1.557 56.388 54.840 -0.014 0.000 0.745 13 L CB -0.577 41.462 42.059 -0.035 0.000 0.898 13 L HN 0.307 nan 8.230 nan 0.000 0.433 14 S N 0.153 115.830 115.700 -0.038 0.000 2.368 14 S HA -0.204 4.267 4.470 0.003 0.000 0.225 14 S C 1.985 176.554 174.600 -0.052 0.000 1.030 14 S CA 1.361 59.518 58.200 -0.072 0.000 0.999 14 S CB -0.085 63.066 63.200 -0.082 0.000 0.844 14 S HN 0.339 nan 8.310 nan 0.000 0.459 15 K N 0.575 120.974 120.400 -0.002 0.000 2.148 15 K HA -0.042 4.279 4.320 0.003 0.000 0.204 15 K C 2.557 179.187 176.600 0.050 0.000 1.050 15 K CA 1.194 57.504 56.287 0.038 0.000 0.942 15 K CB -0.211 32.314 32.500 0.042 0.000 0.724 15 K HN 0.509 nan 8.250 nan 0.000 0.446 16 Q N 0.136 119.964 119.800 0.046 0.000 2.046 16 Q HA -0.208 4.134 4.340 0.003 0.000 0.200 16 Q C 2.059 178.107 176.000 0.080 0.000 0.975 16 Q CA 1.469 57.303 55.803 0.053 0.000 0.836 16 Q CB -0.113 28.651 28.738 0.044 0.000 0.896 16 Q HN 0.402 nan 8.270 nan 0.000 0.428 17 Y N 0.428 120.701 120.300 -0.046 0.000 2.128 17 Y HA -0.288 4.262 4.550 0.000 0.000 0.284 17 Y C 2.046 177.970 175.900 0.041 0.000 1.154 17 Y CA 2.166 60.244 58.100 -0.037 0.000 1.149 17 Y CB -0.467 37.927 38.460 -0.109 0.000 0.976 17 Y HN 0.277 nan 8.280 nan 0.000 0.505 18 H N 0.096 119.059 119.070 -0.177 0.000 2.389 18 H HA -0.111 4.446 4.556 0.002 0.000 0.299 18 H C 2.494 177.712 175.328 -0.183 0.000 1.081 18 H CA 1.576 57.451 56.048 -0.288 0.000 1.345 18 H CB -0.567 29.142 29.762 -0.087 0.000 1.393 18 H HN 0.402 nan 8.280 nan 0.000 0.520 19 L N 0.477 121.717 121.223 0.029 0.000 1.976 19 L HA -0.203 4.139 4.340 0.003 0.000 0.209 19 L C 2.461 179.316 176.870 -0.025 0.000 1.071 19 L CA 1.457 56.300 54.840 0.005 0.000 0.746 19 L CB -0.346 41.723 42.059 0.017 0.000 0.890 19 L HN 0.274 nan 8.230 nan 0.000 0.432 20 E N -0.185 120.000 120.200 -0.025 0.000 2.086 20 E HA -0.281 4.071 4.350 0.003 0.000 0.200 20 E C 1.902 178.468 176.600 -0.057 0.000 1.012 20 E CA 1.696 58.080 56.400 -0.027 0.000 0.812 20 E CB -0.073 29.624 29.700 -0.006 0.000 0.743 20 E HN 0.437 nan 8.360 nan 0.000 0.453 21 N N 0.602 119.230 118.700 -0.121 0.000 2.036 21 N HA -0.186 4.555 4.740 0.003 0.000 0.195 21 N C 1.663 177.117 175.510 -0.092 0.000 1.037 21 N CA 1.014 53.978 53.050 -0.144 0.000 0.855 21 N CB -0.318 38.008 38.487 -0.267 0.000 1.033 21 N HN 0.157 nan 8.380 nan 0.000 0.423 22 E N 0.536 120.685 120.200 -0.084 0.000 2.038 22 E HA -0.114 4.238 4.350 0.003 0.000 0.195 22 E C 2.151 178.726 176.600 -0.041 0.000 1.000 22 E CA 0.711 57.075 56.400 -0.060 0.000 0.803 22 E CB -0.493 29.178 29.700 -0.048 0.000 0.750 22 E HN 0.102 nan 8.360 nan 0.000 0.448 23 V N 1.537 121.431 119.914 -0.033 0.000 2.287 23 V HA -0.294 3.827 4.120 0.003 0.000 0.248 23 V C 2.479 178.561 176.094 -0.020 0.000 1.053 23 V CA 1.942 64.229 62.300 -0.022 0.000 1.027 23 V CB -0.911 30.903 31.823 -0.015 0.000 0.646 23 V HN 0.285 nan 8.190 nan 0.000 0.447 24 A N -0.189 122.617 122.820 -0.024 0.000 1.883 24 A HA -0.291 4.031 4.320 0.003 0.000 0.217 24 A C 2.401 179.974 177.584 -0.018 0.000 1.186 24 A CA 2.259 54.285 52.037 -0.018 0.000 0.624 24 A CB -0.629 18.360 19.000 -0.018 0.000 0.822 24 A HN 0.493 nan 8.150 nan 0.000 0.444 25 R N -0.439 120.045 120.500 -0.026 0.000 2.082 25 R HA -0.124 4.218 4.340 0.003 0.000 0.234 25 R C 2.133 178.421 176.300 -0.020 0.000 1.136 25 R CA 1.826 57.911 56.100 -0.025 0.000 0.935 25 R CB -0.481 29.798 30.300 -0.035 0.000 0.842 25 R HN 0.531 nan 8.270 nan 0.000 0.430 26 L N 0.694 121.904 121.223 -0.021 0.000 2.012 26 L HA -0.235 4.107 4.340 0.003 0.000 0.210 26 L C 2.642 179.505 176.870 -0.013 0.000 1.073 26 L CA 1.640 56.470 54.840 -0.017 0.000 0.748 26 L CB -0.498 41.551 42.059 -0.016 0.000 0.891 26 L HN 0.214 nan 8.230 nan 0.000 0.431 27 K N 0.574 120.967 120.400 -0.012 0.000 2.044 27 K HA -0.208 4.113 4.320 0.003 0.000 0.210 27 K C 2.069 178.665 176.600 -0.008 0.000 1.049 27 K CA 1.596 57.878 56.287 -0.008 0.000 0.927 27 K CB -0.061 32.434 32.500 -0.008 0.000 0.713 27 K HN 0.099 nan 8.250 nan 0.000 0.443 28 K N 0.097 120.492 120.400 -0.009 0.000 1.991 28 K HA -0.144 4.178 4.320 0.003 0.000 0.212 28 K C 2.164 178.760 176.600 -0.007 0.000 1.049 28 K CA 1.823 58.105 56.287 -0.007 0.000 0.932 28 K CB -0.419 32.077 32.500 -0.008 0.000 0.717 28 K HN 0.184 nan 8.250 nan 0.000 0.441 29 L N 0.881 122.098 121.223 -0.009 0.000 2.046 29 L HA -0.199 4.142 4.340 0.003 0.000 0.208 29 L C 2.532 179.397 176.870 -0.008 0.000 1.077 29 L CA 0.951 55.786 54.840 -0.009 0.000 0.747 29 L CB -0.638 41.415 42.059 -0.011 0.000 0.896 29 L HN 0.007 nan 8.230 nan 0.000 0.432 30 V N -0.118 119.792 119.914 -0.008 0.000 2.214 30 V HA -0.134 3.987 4.120 0.003 0.000 0.245 30 V C 1.481 177.572 176.094 -0.005 0.000 1.047 30 V CA 1.399 63.695 62.300 -0.006 0.000 0.998 30 V CB -1.390 30.429 31.823 -0.006 0.000 0.633 30 V HN 0.675 nan 8.190 nan 0.000 0.446 31 G N 0.047 108.844 108.800 -0.005 0.000 3.032 31 G HA2 -0.243 3.719 3.960 0.003 0.000 0.348 31 G HA3 -0.243 3.719 3.960 0.003 0.000 0.348 31 G C -0.320 174.578 174.900 -0.003 0.000 1.541 31 G CA 0.636 45.734 45.100 -0.004 0.000 1.020 31 G HN 0.897 nan 8.290 nan 0.000 0.562 32 E N 0.000 120.198 120.200 -0.003 0.000 0.000 32 E HA 0.000 4.352 4.350 0.003 0.000 0.000 32 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 32 E CB 0.000 29.699 29.700 -0.002 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000