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 2zfc_1_C DATA FIRST_RESID 6 DATA SEQUENCE VSGLVQQQNN ILRALEATQH AVQALVWGVK QLQARVLALE RYIK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.094 176.094 -0.000 0.000 1.182 6 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 6 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 7 S N -1.393 114.307 115.700 -0.000 0.000 2.627 7 S HA 0.868 5.335 4.470 -0.005 0.000 0.268 7 S C 0.471 175.071 174.600 0.000 0.000 1.130 7 S CA 0.162 58.362 58.200 0.000 0.000 0.819 7 S CB 0.588 63.788 63.200 -0.000 0.000 1.100 7 S HN 3.177 nan 8.310 nan 0.000 0.465 8 G N 1.054 109.854 108.800 0.000 0.000 2.596 8 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.295 8 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.295 8 G C 0.675 175.576 174.900 0.001 0.000 1.240 8 G CA 0.674 45.774 45.100 0.001 0.000 0.985 8 G HN 1.701 nan 8.290 nan 0.000 0.555 9 L N 0.613 121.837 121.223 0.001 0.000 2.042 9 L HA -0.002 4.335 4.340 -0.005 0.000 0.210 9 L C 3.219 180.090 176.870 0.001 0.000 1.076 9 L CA 2.833 57.674 54.840 0.001 0.000 0.749 9 L CB -0.871 41.189 42.059 0.001 0.000 0.893 9 L HN 0.655 nan 8.230 nan 0.000 0.432 10 V N -0.272 119.642 119.914 0.001 0.000 2.287 10 V HA -0.379 3.738 4.120 -0.005 0.000 0.248 10 V C 2.621 178.715 176.094 0.001 0.000 1.053 10 V CA 2.197 64.498 62.300 0.001 0.000 1.027 10 V CB -0.688 31.136 31.823 0.001 0.000 0.646 10 V HN 0.692 nan 8.190 nan 0.000 0.447 11 Q N -0.586 119.215 119.800 0.001 0.000 2.084 11 Q HA -0.271 4.066 4.340 -0.005 0.000 0.202 11 Q C 2.294 178.295 176.000 0.001 0.000 0.978 11 Q CA 1.912 57.715 55.803 0.000 0.000 0.844 11 Q CB -0.070 28.669 28.738 0.000 0.000 0.898 11 Q HN 0.724 nan 8.270 nan 0.000 0.426 12 Q N -0.100 119.701 119.800 0.001 0.000 2.084 12 Q HA -0.197 4.140 4.340 -0.005 0.000 0.202 12 Q C 2.162 178.164 176.000 0.002 0.000 0.978 12 Q CA 1.675 57.479 55.803 0.002 0.000 0.844 12 Q CB 0.005 28.744 28.738 0.002 0.000 0.898 12 Q HN 0.480 nan 8.270 nan 0.000 0.426 13 Q N 0.142 119.943 119.800 0.002 0.000 2.079 13 Q HA -0.126 4.211 4.340 -0.005 0.000 0.200 13 Q C 1.749 177.751 176.000 0.003 0.000 0.974 13 Q CA 0.986 56.791 55.803 0.003 0.000 0.840 13 Q CB 0.012 28.752 28.738 0.003 0.000 0.898 13 Q HN 0.346 nan 8.270 nan 0.000 0.430 14 N N 0.687 119.388 118.700 0.002 0.000 2.142 14 N HA -0.114 4.623 4.740 -0.005 0.000 0.186 14 N C 1.366 176.876 175.510 0.001 0.000 1.023 14 N CA 0.939 53.989 53.050 0.001 0.000 0.852 14 N CB -0.334 38.153 38.487 0.000 0.000 0.998 14 N HN 0.216 nan 8.380 nan 0.000 0.424 15 N N 0.984 119.684 118.700 0.001 0.000 2.069 15 N HA -0.070 4.668 4.740 -0.005 0.000 0.191 15 N C 1.862 177.374 175.510 0.003 0.000 1.031 15 N CA 0.680 53.731 53.050 0.002 0.000 0.852 15 N CB -0.373 38.114 38.487 0.002 0.000 1.018 15 N HN 0.320 nan 8.380 nan 0.000 0.423 16 I N 0.845 121.418 120.570 0.004 0.000 2.179 16 I HA -0.239 3.928 4.170 -0.005 0.000 0.242 16 I C 2.095 178.216 176.117 0.007 0.000 1.088 16 I CA 0.873 62.176 61.300 0.005 0.000 1.357 16 I CB -0.266 37.737 38.000 0.005 0.000 1.051 16 I HN 0.065 nan 8.210 nan 0.000 0.409 17 L N 0.098 121.324 121.223 0.006 0.000 2.046 17 L HA -0.205 4.133 4.340 -0.005 0.000 0.208 17 L C 2.814 179.689 176.870 0.007 0.000 1.077 17 L CA 1.395 56.239 54.840 0.007 0.000 0.747 17 L CB -0.549 41.513 42.059 0.006 0.000 0.896 17 L HN 0.176 nan 8.230 nan 0.000 0.432 18 R N -0.251 120.251 120.500 0.004 0.000 2.073 18 R HA -0.147 4.190 4.340 -0.005 0.000 0.234 18 R C 2.416 178.719 176.300 0.005 0.000 1.134 18 R CA 1.399 57.500 56.100 0.002 0.000 0.952 18 R CB -0.483 29.815 30.300 -0.002 0.000 0.850 18 R HN 0.360 nan 8.270 nan 0.000 0.433 19 A N 1.163 123.987 122.820 0.007 0.000 1.902 19 A HA -0.124 4.193 4.320 -0.005 0.000 0.217 19 A C 2.189 179.783 177.584 0.017 0.000 1.181 19 A CA 1.100 53.143 52.037 0.011 0.000 0.623 19 A CB -0.501 18.505 19.000 0.010 0.000 0.818 19 A HN 0.174 nan 8.150 nan 0.000 0.443 20 L N -0.698 120.535 121.223 0.016 0.000 2.046 20 L HA -0.228 4.110 4.340 -0.005 0.000 0.208 20 L C 2.688 179.577 176.870 0.030 0.000 1.077 20 L CA 1.927 56.780 54.840 0.021 0.000 0.747 20 L CB -0.451 41.619 42.059 0.018 0.000 0.896 20 L HN 0.630 nan 8.230 nan 0.000 0.432 21 E N 0.344 120.560 120.200 0.027 0.000 2.077 21 E HA -0.253 4.095 4.350 -0.005 0.000 0.193 21 E C 2.183 178.815 176.600 0.053 0.000 0.989 21 E CA 1.200 57.621 56.400 0.036 0.000 0.800 21 E CB 0.009 29.720 29.700 0.018 0.000 0.746 21 E HN 0.463 nan 8.360 nan 0.000 0.452 22 A N 0.349 123.191 122.820 0.036 0.000 1.898 22 A HA -0.141 4.176 4.320 -0.005 0.000 0.216 22 A C 2.380 180.013 177.584 0.082 0.000 1.181 22 A CA 1.943 54.008 52.037 0.047 0.000 0.620 22 A CB -0.869 18.144 19.000 0.021 0.000 0.819 22 A HN 0.347 nan 8.150 nan 0.000 0.442 23 T N 0.040 114.629 114.554 0.058 0.000 2.777 23 T HA -0.160 4.188 4.350 -0.005 0.000 0.266 23 T C 2.052 176.791 174.700 0.065 0.000 1.040 23 T CA 1.698 63.830 62.100 0.054 0.000 1.141 23 T CB -0.275 68.614 68.868 0.035 0.000 0.868 23 T HN 0.620 nan 8.240 nan 0.000 0.444 24 Q N -0.044 119.797 119.800 0.069 0.000 2.096 24 Q HA -0.199 4.138 4.340 -0.005 0.000 0.204 24 Q C 2.176 178.235 176.000 0.099 0.000 0.982 24 Q CA 1.868 57.714 55.803 0.072 0.000 0.850 24 Q CB -0.260 28.519 28.738 0.068 0.000 0.901 24 Q HN 0.660 nan 8.270 nan 0.000 0.422 25 H N -0.130 118.957 119.070 0.029 0.000 2.389 25 H HA -0.033 4.519 4.556 -0.006 0.000 0.299 25 H C 1.824 177.176 175.328 0.040 0.000 1.081 25 H CA 1.581 57.649 56.048 0.034 0.000 1.345 25 H CB -0.009 29.768 29.762 0.025 0.000 1.393 25 H HN 0.276 nan 8.280 nan 0.000 0.520 26 A N -0.174 122.715 122.820 0.114 0.000 1.898 26 A HA -0.086 4.231 4.320 -0.005 0.000 0.216 26 A C 2.627 180.216 177.584 0.009 0.000 1.181 26 A CA 1.459 53.528 52.037 0.052 0.000 0.620 26 A CB -0.842 18.199 19.000 0.068 0.000 0.819 26 A HN 0.333 nan 8.150 nan 0.000 0.442 27 V N -0.010 119.915 119.914 0.018 0.000 2.343 27 V HA -0.315 3.802 4.120 -0.005 0.000 0.247 27 V C 2.646 178.742 176.094 0.003 0.000 1.051 27 V CA 2.289 64.593 62.300 0.007 0.000 1.036 27 V CB -0.829 31.002 31.823 0.012 0.000 0.654 27 V HN 0.644 nan 8.190 nan 0.000 0.451 28 Q N -0.417 119.386 119.800 0.006 0.000 2.084 28 Q HA -0.154 4.183 4.340 -0.005 0.000 0.202 28 Q C 2.408 178.464 176.000 0.092 0.000 0.978 28 Q CA 1.730 57.568 55.803 0.057 0.000 0.844 28 Q CB -0.385 28.381 28.738 0.046 0.000 0.898 28 Q HN 0.680 nan 8.270 nan 0.000 0.426 29 A N 0.697 123.506 122.820 -0.019 0.000 1.930 29 A HA -0.142 4.176 4.320 -0.005 0.000 0.217 29 A C 2.035 179.649 177.584 0.051 0.000 1.175 29 A CA 0.979 53.026 52.037 0.017 0.000 0.627 29 A CB -0.590 18.373 19.000 -0.061 0.000 0.815 29 A HN 0.286 nan 8.150 nan 0.000 0.443 30 L N -0.642 120.589 121.223 0.013 0.000 2.083 30 L HA -0.159 4.178 4.340 -0.005 0.000 0.209 30 L C 2.522 179.368 176.870 -0.040 0.000 1.083 30 L CA 0.929 55.767 54.840 -0.005 0.000 0.752 30 L CB -0.496 41.554 42.059 -0.014 0.000 0.899 30 L HN 0.245 nan 8.230 nan 0.000 0.433 31 V N -1.221 118.646 119.914 -0.079 0.000 2.287 31 V HA -0.302 3.815 4.120 -0.005 0.000 0.248 31 V C 2.015 177.875 176.094 -0.389 0.000 1.053 31 V CA 2.104 64.255 62.300 -0.247 0.000 1.027 31 V CB -0.574 31.066 31.823 -0.306 0.000 0.646 31 V HN 0.522 nan 8.190 nan 0.000 0.447 32 W N 0.132 121.412 121.300 -0.033 0.000 2.518 32 W HA 0.137 4.798 4.660 0.001 0.000 0.273 32 W C 2.432 178.937 176.519 -0.024 0.000 1.247 32 W CA 0.855 58.183 57.345 -0.028 0.000 1.288 32 W CB -0.683 28.756 29.460 -0.035 0.000 1.107 32 W HN 0.262 nan 8.180 nan 0.000 0.586 33 G N -0.101 108.763 108.800 0.106 0.000 2.408 33 G HA2 -0.204 3.754 3.960 -0.005 0.000 0.217 33 G HA3 -0.204 3.754 3.960 -0.005 0.000 0.217 33 G C 1.441 176.347 174.900 0.010 0.000 1.150 33 G CA 1.264 46.399 45.100 0.059 0.000 0.776 33 G HN 0.114 nan 8.290 nan 0.000 0.542 34 V N 0.571 120.460 119.914 -0.042 0.000 2.427 34 V HA -0.118 3.999 4.120 -0.005 0.000 0.248 34 V C 2.756 178.800 176.094 -0.084 0.000 1.051 34 V CA 2.008 64.268 62.300 -0.067 0.000 1.048 34 V CB -0.291 31.474 31.823 -0.096 0.000 0.666 34 V HN 0.340 nan 8.190 nan 0.000 0.456 35 K N -0.101 120.214 120.400 -0.141 0.000 2.097 35 K HA -0.154 4.163 4.320 -0.005 0.000 0.205 35 K C 2.542 179.140 176.600 -0.003 0.000 1.050 35 K CA 1.494 57.703 56.287 -0.130 0.000 0.938 35 K CB -0.320 31.986 32.500 -0.322 0.000 0.718 35 K HN 0.595 nan 8.250 nan 0.000 0.442 36 Q N 1.360 121.196 119.800 0.060 0.000 2.119 36 Q HA -0.074 4.264 4.340 -0.005 0.000 0.201 36 Q C 2.045 178.066 176.000 0.036 0.000 0.972 36 Q CA 1.302 57.151 55.803 0.076 0.000 0.847 36 Q CB -0.872 27.923 28.738 0.095 0.000 0.903 36 Q HN 0.316 nan 8.270 nan 0.000 0.433 37 L N -0.076 121.157 121.223 0.017 0.000 2.017 37 L HA -0.268 4.069 4.340 -0.005 0.000 0.208 37 L C 3.031 179.902 176.870 0.002 0.000 1.073 37 L CA 1.780 56.624 54.840 0.007 0.000 0.745 37 L CB -0.346 41.712 42.059 -0.002 0.000 0.894 37 L HN 0.536 nan 8.230 nan 0.000 0.432 38 Q N -0.553 119.241 119.800 -0.010 0.000 2.077 38 Q HA -0.258 4.080 4.340 -0.005 0.000 0.206 38 Q C 2.355 178.356 176.000 0.001 0.000 0.989 38 Q CA 1.875 57.670 55.803 -0.013 0.000 0.853 38 Q CB -0.300 28.419 28.738 -0.032 0.000 0.907 38 Q HN 0.594 nan 8.270 nan 0.000 0.418 39 A N 0.885 123.712 122.820 0.011 0.000 1.930 39 A HA -0.157 4.160 4.320 -0.005 0.000 0.217 39 A C 1.957 179.553 177.584 0.020 0.000 1.175 39 A CA 1.159 53.209 52.037 0.021 0.000 0.627 39 A CB -0.279 18.743 19.000 0.035 0.000 0.815 39 A HN 0.201 nan 8.150 nan 0.000 0.443 40 R N -0.830 119.681 120.500 0.018 0.000 2.090 40 R HA -0.021 4.317 4.340 -0.005 0.000 0.228 40 R C 1.934 178.244 176.300 0.016 0.000 1.110 40 R CA 1.259 57.368 56.100 0.015 0.000 0.973 40 R CB -0.370 29.937 30.300 0.012 0.000 0.869 40 R HN 0.371 nan 8.270 nan 0.000 0.440 41 V N 1.083 121.006 119.914 0.015 0.000 2.379 41 V HA -0.184 3.934 4.120 -0.005 0.000 0.245 41 V C 2.072 178.179 176.094 0.023 0.000 1.044 41 V CA 1.239 63.549 62.300 0.017 0.000 1.036 41 V CB -0.323 31.505 31.823 0.009 0.000 0.664 41 V HN 0.216 nan 8.190 nan 0.000 0.453 42 L N 0.887 122.122 121.223 0.019 0.000 2.083 42 L HA -0.078 4.259 4.340 -0.005 0.000 0.209 42 L C 2.434 179.325 176.870 0.035 0.000 1.083 42 L CA 2.328 57.181 54.840 0.023 0.000 0.752 42 L CB -0.878 41.192 42.059 0.017 0.000 0.899 42 L HN 0.230 nan 8.230 nan 0.000 0.433 43 A N -0.650 122.192 122.820 0.036 0.000 1.902 43 A HA -0.158 4.159 4.320 -0.005 0.000 0.217 43 A C 2.255 179.886 177.584 0.079 0.000 1.181 43 A CA 1.900 53.966 52.037 0.048 0.000 0.623 43 A CB -0.846 18.172 19.000 0.030 0.000 0.818 43 A HN 0.483 nan 8.150 nan 0.000 0.443 44 L N -0.746 120.518 121.223 0.068 0.000 2.046 44 L HA -0.224 4.113 4.340 -0.005 0.000 0.208 44 L C 2.634 179.579 176.870 0.126 0.000 1.077 44 L CA 1.771 56.675 54.840 0.107 0.000 0.747 44 L CB -0.608 41.492 42.059 0.068 0.000 0.896 44 L HN 0.473 nan 8.230 nan 0.000 0.432 45 E N -0.290 119.954 120.200 0.074 0.000 2.051 45 E HA -0.260 4.087 4.350 -0.005 0.000 0.192 45 E C 2.290 178.917 176.600 0.046 0.000 0.991 45 E CA 1.039 57.468 56.400 0.049 0.000 0.799 45 E CB -0.161 29.556 29.700 0.028 0.000 0.748 45 E HN 0.294 nan 8.360 nan 0.000 0.449 46 R N 0.233 120.767 120.500 0.057 0.000 2.091 46 R HA -0.223 4.115 4.340 -0.005 0.000 0.238 46 R C 2.365 178.705 176.300 0.068 0.000 1.136 46 R CA 1.589 57.719 56.100 0.051 0.000 0.959 46 R CB -0.359 29.974 30.300 0.056 0.000 0.856 46 R HN 0.270 nan 8.270 nan 0.000 0.437 47 Y N 0.897 121.199 120.300 0.002 0.000 2.181 47 Y HA -0.148 4.400 4.550 -0.004 0.000 0.288 47 Y C 1.894 177.795 175.900 0.001 0.000 1.146 47 Y CA 1.679 59.780 58.100 0.002 0.000 1.164 47 Y CB -0.257 38.204 38.460 0.002 0.000 0.982 47 Y HN 0.024 nan 8.280 nan 0.000 0.515 48 I N 0.141 120.628 120.570 -0.138 0.000 2.614 48 I HA -0.182 3.986 4.170 -0.005 0.000 0.258 48 I C 1.250 177.250 176.117 -0.195 0.000 1.189 48 I CA 0.908 62.072 61.300 -0.227 0.000 1.462 48 I CB -0.252 37.730 38.000 -0.030 0.000 1.092 48 I HN 0.076 nan 8.210 nan 0.000 0.442 49 K N 0.000 120.325 120.400 -0.124 0.000 0.000 49 K HA 0.000 4.317 4.320 -0.005 0.000 0.000 49 K CA 0.000 56.234 56.287 -0.088 0.000 0.000 49 K CB 0.000 32.474 32.500 -0.043 0.000 0.000 49 K HN 0.000 nan 8.250 nan 0.000 0.000