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 3fif_1_H DATA FIRST_RESID 2 DATA SEQUENCE SSDYVXATKD GRXILTDGKP EIDDDTGLVS YHDQQGXAXQ INRDDVSQII DATA SEQUENCE ERLEHH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.222 58.200 0.037 0.000 1.107 2 S CB 0.000 63.222 63.200 0.037 0.000 0.593 3 S N 2.807 118.511 115.700 0.008 0.000 2.573 3 S HA 0.236 4.705 4.470 -0.001 0.000 0.277 3 S C -0.116 174.443 174.600 -0.068 0.000 1.346 3 S CA 0.106 58.252 58.200 -0.089 0.000 1.034 3 S CB 0.534 63.640 63.200 -0.156 0.000 0.879 3 S HN 0.762 nan 8.310 nan 0.000 0.528 4 D N -0.102 120.171 120.400 -0.212 0.000 2.269 4 D HA 0.520 5.159 4.640 -0.001 0.000 0.244 4 D C -1.543 174.551 176.300 -0.343 0.000 0.992 4 D CA -0.339 53.593 54.000 -0.112 0.000 0.894 4 D CB 0.678 41.430 40.800 -0.081 0.000 1.248 4 D HN 0.388 nan 8.370 nan 0.000 0.468 5 Y N 0.540 120.836 120.300 -0.006 0.000 2.512 5 Y HA 0.596 5.146 4.550 -0.001 0.000 0.348 5 Y C -0.091 175.791 175.900 -0.031 0.000 0.990 5 Y CA -0.713 57.377 58.100 -0.017 0.000 1.033 5 Y CB 2.049 40.501 38.460 -0.013 0.000 1.259 5 Y HN 0.103 nan 8.280 nan 0.000 0.461 9 T N -0.147 114.389 114.554 -0.029 0.000 2.904 9 T HA 0.389 4.739 4.350 -0.001 0.000 0.290 9 T C 0.998 175.692 174.700 -0.011 0.000 1.018 9 T CA -0.157 61.931 62.100 -0.020 0.000 1.075 9 T CB 1.110 69.969 68.868 -0.016 0.000 0.986 9 T HN 0.558 nan 8.240 nan 0.000 0.523 10 K N 0.600 120.997 120.400 -0.006 0.000 2.211 10 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 10 K C 1.015 177.614 176.600 -0.002 0.000 1.047 10 K CA 1.623 57.908 56.287 -0.003 0.000 0.935 10 K CB -0.162 32.338 32.500 -0.001 0.000 0.728 10 K HN 0.819 nan 8.250 nan 0.000 0.452 11 D N -0.987 119.413 120.400 -0.001 0.000 2.325 11 D HA 0.061 4.700 4.640 -0.001 0.000 0.234 11 D C 0.669 176.969 176.300 0.000 0.000 1.122 11 D CA 0.320 54.320 54.000 0.001 0.000 0.850 11 D CB 0.116 40.918 40.800 0.003 0.000 0.921 11 D HN 0.183 nan 8.370 nan 0.000 0.513 12 G N 0.058 108.856 108.800 -0.002 0.000 2.171 12 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.238 12 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.238 12 G C 0.131 175.029 174.900 -0.003 0.000 1.039 12 G CA -0.234 44.865 45.100 -0.003 0.000 0.759 12 G HN 0.458 nan 8.290 nan 0.000 0.501 16 L N 4.542 125.755 121.223 -0.016 0.000 2.439 16 L HA 0.612 4.951 4.340 -0.001 0.000 0.269 16 L C -0.116 176.786 176.870 0.053 0.000 1.179 16 L CA 1.284 56.134 54.840 0.016 0.000 0.828 16 L CB 1.444 43.521 42.059 0.030 0.000 1.106 16 L HN 0.808 nan 8.230 nan 0.000 0.467 17 T N 1.849 116.454 114.554 0.085 0.000 2.885 17 T HA 0.312 4.661 4.350 -0.001 0.000 0.322 17 T C -1.562 173.231 174.700 0.155 0.000 1.387 17 T CA -0.777 61.416 62.100 0.154 0.000 1.041 17 T CB 1.159 70.142 68.868 0.192 0.000 1.287 17 T HN 0.711 nan 8.240 nan 0.000 0.491 18 D N 1.697 122.189 120.400 0.154 0.000 2.336 18 D HA 0.516 5.155 4.640 -0.001 0.000 0.249 18 D C 0.881 177.259 176.300 0.130 0.000 1.213 18 D CA 0.647 54.723 54.000 0.127 0.000 0.870 18 D CB 0.220 41.070 40.800 0.084 0.000 1.076 18 D HN 1.096 nan 8.370 nan 0.000 0.483 19 G N 1.533 110.442 108.800 0.181 0.000 2.787 19 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.685 19 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.685 19 G C -0.258 174.559 174.900 -0.138 0.000 1.437 19 G CA -0.613 44.563 45.100 0.128 0.000 0.872 19 G HN 0.736 nan 8.290 nan 0.000 0.566 20 K N 1.578 121.672 120.400 -0.509 0.000 2.511 20 K HA 0.237 4.557 4.320 -0.001 0.000 0.277 20 K C -1.223 175.119 176.600 -0.431 0.000 1.025 20 K CA -0.072 55.641 56.287 -0.957 0.000 1.112 20 K CB 0.289 32.437 32.500 -0.587 0.000 0.859 20 K HN 0.486 nan 8.250 nan 0.000 0.485 21 P HA 0.057 nan 4.420 nan 0.000 0.276 21 P C -0.904 176.339 177.300 -0.096 0.000 1.235 21 P CA -0.155 62.870 63.100 -0.126 0.000 0.772 21 P CB 1.015 32.655 31.700 -0.099 0.000 0.871 22 E N 3.966 124.150 120.200 -0.027 0.000 2.081 22 E HA 0.225 4.574 4.350 -0.001 0.000 0.281 22 E C -0.655 175.943 176.600 -0.003 0.000 0.986 22 E CA -0.667 55.719 56.400 -0.023 0.000 0.796 22 E CB 0.275 29.970 29.700 -0.010 0.000 1.085 22 E HN 0.403 nan 8.360 nan 0.000 0.398 23 I N 3.996 124.559 120.570 -0.011 0.000 2.297 23 I HA 0.090 4.259 4.170 -0.001 0.000 0.291 23 I C 0.410 176.527 176.117 -0.001 0.000 1.033 23 I CA -0.434 60.865 61.300 -0.001 0.000 1.253 23 I CB 0.845 38.843 38.000 -0.005 0.000 1.396 23 I HN 0.235 nan 8.210 nan 0.000 0.476 24 D N 6.141 126.543 120.400 0.003 0.000 2.441 24 D HA 0.074 4.713 4.640 -0.001 0.000 0.221 24 D C 0.618 176.919 176.300 0.002 0.000 1.156 24 D CA -0.119 53.882 54.000 0.002 0.000 0.896 24 D CB 0.864 41.665 40.800 0.002 0.000 1.028 24 D HN 0.415 nan 8.370 nan 0.000 0.509 25 D N 1.728 122.129 120.400 0.001 0.000 2.219 25 D HA -0.123 4.516 4.640 -0.001 0.000 0.205 25 D C 0.967 177.268 176.300 0.001 0.000 0.970 25 D CA 0.763 54.764 54.000 0.001 0.000 0.851 25 D CB 0.383 41.184 40.800 0.001 0.000 0.943 25 D HN 0.448 nan 8.370 nan 0.000 0.488 26 D N -0.994 119.406 120.400 0.000 0.000 2.277 26 D HA -0.046 4.593 4.640 -0.001 0.000 0.208 26 D C 1.856 178.156 176.300 -0.000 0.000 0.962 26 D CA 1.064 55.065 54.000 0.000 0.000 0.865 26 D CB 0.124 40.924 40.800 -0.001 0.000 0.939 26 D HN 0.345 nan 8.370 nan 0.000 0.510 27 T N -4.486 110.068 114.554 0.000 0.000 3.004 27 T HA 0.349 4.698 4.350 -0.001 0.000 0.266 27 T C 1.466 176.167 174.700 0.002 0.000 0.986 27 T CA 0.452 62.552 62.100 -0.000 0.000 0.902 27 T CB 0.780 69.647 68.868 -0.001 0.000 1.118 27 T HN 0.092 nan 8.240 nan 0.000 0.522 28 G N 1.674 110.476 108.800 0.003 0.000 2.246 28 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.273 28 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.273 28 G C -0.289 174.616 174.900 0.009 0.000 1.055 28 G CA 0.325 45.428 45.100 0.005 0.000 0.851 28 G HN 0.683 nan 8.290 nan 0.000 0.500 29 L N -0.195 121.034 121.223 0.010 0.000 2.406 29 L HA 0.634 4.973 4.340 -0.001 0.000 0.272 29 L C 0.430 177.316 176.870 0.027 0.000 0.980 29 L CA -1.388 53.462 54.840 0.018 0.000 0.831 29 L CB 2.298 44.362 42.059 0.009 0.000 1.253 29 L HN 0.273 nan 8.230 nan 0.000 0.406 30 V N 0.483 120.426 119.914 0.048 0.000 2.439 30 V HA 0.645 4.764 4.120 -0.001 0.000 0.282 30 V C 0.047 176.219 176.094 0.129 0.000 1.039 30 V CA 0.076 62.416 62.300 0.066 0.000 0.913 30 V CB 1.563 33.416 31.823 0.051 0.000 0.983 30 V HN 0.729 nan 8.190 nan 0.000 0.460 31 S N 5.165 120.929 115.700 0.106 0.000 2.537 31 S HA 0.928 5.397 4.470 -0.001 0.000 0.301 31 S C -0.878 173.830 174.600 0.180 0.000 1.092 31 S CA -0.331 57.918 58.200 0.081 0.000 1.048 31 S CB 1.445 64.642 63.200 -0.005 0.000 1.053 31 S HN 1.206 nan 8.310 nan 0.000 0.501 32 Y N -0.946 119.313 120.300 -0.069 0.000 2.905 32 Y HA 0.598 5.148 4.550 -0.001 0.000 0.322 32 Y C -1.239 174.610 175.900 -0.085 0.000 1.455 32 Y CA -1.210 56.871 58.100 -0.032 0.000 1.083 32 Y CB 0.801 39.252 38.460 -0.015 0.000 1.473 32 Y HN 0.577 nan 8.280 nan 0.000 0.449 33 H N 0.614 119.739 119.070 0.092 0.000 2.717 33 H HA 0.288 4.844 4.556 -0.001 0.000 0.366 33 H C -1.391 174.005 175.328 0.113 0.000 1.132 33 H CA -0.884 55.149 56.048 -0.024 0.000 1.180 33 H CB 2.321 32.084 29.762 0.002 0.000 1.678 33 H HN 0.856 nan 8.280 nan 0.000 0.537 34 D N 0.666 121.140 120.400 0.124 0.000 2.370 34 D HA -0.036 4.603 4.640 -0.001 0.000 0.235 34 D C 0.598 176.999 176.300 0.167 0.000 1.228 34 D CA 0.881 54.977 54.000 0.159 0.000 0.884 34 D CB 0.982 41.833 40.800 0.084 0.000 1.201 34 D HN 0.419 nan 8.370 nan 0.000 0.456 35 Q N -0.419 119.463 119.800 0.136 0.000 1.747 35 Q HA 0.009 4.348 4.340 -0.001 0.000 0.147 35 Q C -0.415 175.627 176.000 0.070 0.000 0.477 35 Q CA -0.263 55.599 55.803 0.099 0.000 0.771 35 Q CB -0.594 28.207 28.738 0.104 0.000 0.893 35 Q HN 0.747 nan 8.270 nan 0.000 0.252 36 Q N 1.265 121.103 119.800 0.064 0.000 2.454 36 Q HA 0.441 4.780 4.340 -0.001 0.000 0.247 36 Q C 0.320 176.345 176.000 0.043 0.000 1.028 36 Q CA 0.972 56.802 55.803 0.045 0.000 0.910 36 Q CB 0.869 29.629 28.738 0.037 0.000 1.276 36 Q HN 0.449 nan 8.270 nan 0.000 0.489 42 I N 1.688 122.372 120.570 0.190 0.000 2.730 42 I HA 0.445 4.614 4.170 -0.001 0.000 0.298 42 I C -1.061 175.105 176.117 0.081 0.000 1.089 42 I CA -1.133 60.256 61.300 0.147 0.000 1.041 42 I CB 2.289 40.399 38.000 0.183 0.000 1.235 42 I HN 0.860 nan 8.210 nan 0.000 0.423 43 N N 5.614 124.343 118.700 0.048 0.000 2.452 43 N HA 0.077 4.817 4.740 -0.001 0.000 0.266 43 N C 0.985 176.509 175.510 0.023 0.000 1.209 43 N CA -0.052 53.015 53.050 0.029 0.000 0.929 43 N CB 0.783 39.281 38.487 0.019 0.000 1.063 43 N HN 0.522 nan 8.380 nan 0.000 0.472 44 R N 2.245 122.757 120.500 0.020 0.000 2.204 44 R HA -0.260 4.080 4.340 -0.001 0.000 0.253 44 R C 0.937 177.242 176.300 0.008 0.000 1.172 44 R CA 1.703 57.810 56.100 0.012 0.000 0.994 44 R CB 0.013 30.319 30.300 0.009 0.000 0.874 44 R HN 0.607 nan 8.270 nan 0.000 0.462 45 D N 0.123 120.528 120.400 0.008 0.000 2.219 45 D HA -0.117 4.522 4.640 -0.001 0.000 0.205 45 D C 0.648 176.951 176.300 0.005 0.000 0.970 45 D CA 1.057 55.060 54.000 0.006 0.000 0.851 45 D CB -0.049 40.755 40.800 0.006 0.000 0.943 45 D HN 0.251 nan 8.370 nan 0.000 0.488 46 D N -0.628 119.777 120.400 0.008 0.000 2.339 46 D HA 0.048 4.687 4.640 -0.001 0.000 0.217 46 D C -0.164 176.136 176.300 -0.001 0.000 1.050 46 D CA 0.051 54.055 54.000 0.006 0.000 0.856 46 D CB 0.892 41.699 40.800 0.012 0.000 0.922 46 D HN 0.040 nan 8.370 nan 0.000 0.518 47 V N 1.824 121.736 119.914 -0.003 0.000 2.350 47 V HA 0.125 4.244 4.120 -0.001 0.000 0.276 47 V C 1.341 177.430 176.094 -0.009 0.000 1.028 47 V CA -0.152 62.141 62.300 -0.013 0.000 0.860 47 V CB 1.601 33.413 31.823 -0.018 0.000 0.990 47 V HN 0.084 nan 8.190 nan 0.000 0.453 48 S N 3.557 119.251 115.700 -0.011 0.000 2.468 48 S HA 0.250 4.719 4.470 -0.001 0.000 0.226 48 S C 0.462 175.059 174.600 -0.005 0.000 1.051 48 S CA -0.181 58.016 58.200 -0.006 0.000 0.943 48 S CB 0.257 63.454 63.200 -0.005 0.000 0.810 48 S HN 0.711 nan 8.310 nan 0.000 0.509 49 Q N -0.101 119.694 119.800 -0.008 0.000 2.340 49 Q HA 0.599 4.939 4.340 -0.001 0.000 0.276 49 Q C -1.834 174.166 176.000 -0.001 0.000 1.048 49 Q CA -0.382 55.420 55.803 -0.002 0.000 0.832 49 Q CB 2.620 31.357 28.738 -0.002 0.000 1.373 49 Q HN 0.325 nan 8.270 nan 0.000 0.409 50 I N 3.069 123.650 120.570 0.017 0.000 2.382 50 I HA 0.418 4.587 4.170 -0.001 0.000 0.286 50 I C -0.642 175.510 176.117 0.059 0.000 1.002 50 I CA -0.539 60.787 61.300 0.044 0.000 1.135 50 I CB 1.155 39.193 38.000 0.064 0.000 1.288 50 I HN 0.410 nan 8.210 nan 0.000 0.448 51 I N 5.998 126.595 120.570 0.045 0.000 2.321 51 I HA 0.238 4.408 4.170 -0.001 0.000 0.291 51 I C 0.261 176.343 176.117 -0.059 0.000 0.998 51 I CA -0.357 60.943 61.300 -0.000 0.000 1.227 51 I CB 1.294 39.283 38.000 -0.018 0.000 1.368 51 I HN 0.627 nan 8.210 nan 0.000 0.466 52 E N 7.883 127.999 120.200 -0.140 0.000 2.055 52 E HA 0.289 4.638 4.350 -0.001 0.000 0.274 52 E C -0.704 175.707 176.600 -0.315 0.000 0.949 52 E CA -0.761 55.379 56.400 -0.434 0.000 0.775 52 E CB 0.725 30.203 29.700 -0.371 0.000 1.097 52 E HN 0.494 nan 8.360 nan 0.000 0.404 53 R N 4.974 125.282 120.500 -0.321 0.000 2.210 53 R HA 0.277 4.616 4.340 -0.001 0.000 0.338 53 R C -0.090 176.081 176.300 -0.215 0.000 1.062 53 R CA -0.416 55.570 56.100 -0.190 0.000 0.902 53 R CB 0.595 30.821 30.300 -0.123 0.000 1.050 53 R HN 0.487 nan 8.270 nan 0.000 0.461 54 L N 3.254 124.364 121.223 -0.188 0.000 2.426 54 L HA 0.117 4.456 4.340 -0.001 0.000 0.271 54 L C 0.917 177.601 176.870 -0.309 0.000 1.169 54 L CA -0.088 54.601 54.840 -0.252 0.000 0.836 54 L CB 0.373 42.265 42.059 -0.279 0.000 1.112 54 L HN 0.583 nan 8.230 nan 0.000 0.465 55 E N 2.568 122.604 120.200 -0.272 0.000 2.197 55 E HA 0.334 4.683 4.350 -0.001 0.000 0.281 55 E C -1.062 175.392 176.600 -0.243 0.000 0.995 55 E CA -0.779 55.501 56.400 -0.200 0.000 0.808 55 E CB 1.114 30.760 29.700 -0.090 0.000 1.093 55 E HN 0.490 nan 8.360 nan 0.000 0.394 56 H N 2.570 121.683 119.070 0.072 0.000 2.492 56 H HA 0.270 4.826 4.556 -0.001 0.000 0.345 56 H C -0.386 175.039 175.328 0.161 0.000 1.136 56 H CA -0.767 55.359 56.048 0.130 0.000 1.202 56 H CB 1.093 30.890 29.762 0.059 0.000 1.524 56 H HN 0.609 nan 8.280 nan 0.000 0.506 57 H N 0.000 119.131 119.070 0.102 0.000 0.000 57 H HA 0.000 4.555 4.556 -0.002 0.000 0.000 57 H CA 0.000 56.081 56.048 0.055 0.000 0.000 57 H CB 0.000 29.782 29.762 0.033 0.000 0.000 57 H HN 0.000 nan 8.280 nan 0.000 0.000