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 1fu9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSAAEVMKKY CSTCDISFNY VKTYLAHKQF YCKNKP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.897 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N 2.017 117.713 115.700 -0.006 0.000 2.525 2 S HA 0.174 4.641 4.470 -0.004 0.000 0.278 2 S C 0.684 175.280 174.600 -0.007 0.000 1.234 2 S CA -0.432 57.764 58.200 -0.005 0.000 1.058 2 S CB 1.287 64.484 63.200 -0.005 0.000 0.983 2 S HN 0.114 8.420 8.310 -0.007 0.000 0.495 3 A N 7.300 130.116 122.820 -0.005 0.000 3.117 3 A HA 0.175 4.490 4.320 -0.008 0.000 0.255 3 A C -0.515 177.066 177.584 -0.006 0.000 1.583 3 A CA -0.189 51.844 52.037 -0.006 0.000 1.234 3 A CB -1.387 17.610 19.000 -0.004 0.000 1.076 3 A HN 0.757 8.904 8.150 -0.004 0.000 0.653 4 A N 1.550 124.365 122.820 -0.007 0.000 1.824 4 A HA -0.138 4.180 4.320 -0.004 0.000 0.215 4 A C 0.023 177.601 177.584 -0.010 0.000 1.244 4 A CA 0.188 52.221 52.037 -0.007 0.000 0.604 4 A CB 0.201 19.196 19.000 -0.008 0.000 0.900 4 A HN -0.358 7.697 8.150 -0.008 0.089 0.455 5 E N -0.665 119.525 120.200 -0.016 0.000 3.439 5 E HA -0.245 4.088 4.350 -0.028 0.000 0.149 5 E C -1.215 175.372 176.600 -0.022 0.000 1.846 5 E CA -0.171 56.215 56.400 -0.023 0.000 0.770 5 E CB -0.268 29.418 29.700 -0.023 0.000 1.082 5 E HN 0.249 8.600 8.360 -0.016 0.000 0.357 6 V N 1.141 121.039 119.914 -0.026 0.000 2.617 6 V HA 0.042 4.151 4.120 -0.019 0.000 0.298 6 V C -0.228 175.840 176.094 -0.042 0.000 1.048 6 V CA 0.075 62.359 62.300 -0.026 0.000 0.964 6 V CB 0.632 32.442 31.823 -0.022 0.000 1.004 6 V HN -0.048 8.126 8.190 -0.027 0.000 0.466 7 M N 1.279 120.851 119.600 -0.046 0.000 4.626 7 M HA 0.124 4.558 4.480 -0.077 0.000 0.540 7 M C -1.381 174.856 176.300 -0.104 0.000 2.051 7 M CA -0.346 54.912 55.300 -0.071 0.000 0.497 7 M CB 0.395 32.951 32.600 -0.074 0.000 2.762 7 M HN -0.138 8.131 8.290 -0.036 0.000 0.595 8 K N 2.364 122.686 120.400 -0.130 0.000 3.173 8 K HA 0.083 4.254 4.320 -0.248 0.000 0.255 8 K C -1.095 175.229 176.600 -0.460 0.000 1.235 8 K CA -0.173 55.977 56.287 -0.228 0.000 1.250 8 K CB -1.554 30.899 32.500 -0.079 0.000 1.382 8 K HN 0.409 8.604 8.250 -0.092 0.000 0.421 9 K N -2.821 117.282 120.400 -0.495 0.000 3.360 9 K HA 0.229 4.166 4.320 -0.638 0.000 0.179 9 K C -2.418 174.078 176.600 -0.173 0.000 1.034 9 K CA 0.517 56.562 56.287 -0.403 0.000 0.938 9 K CB 0.757 33.188 32.500 -0.116 0.000 0.696 9 K HN -0.597 7.356 8.250 -0.339 0.094 0.437 10 Y N -0.604 119.429 120.300 -0.445 0.000 2.252 10 Y HA 0.246 4.922 4.550 -0.071 -0.169 0.318 10 Y C -2.211 173.756 175.900 0.111 0.000 1.220 10 Y CA -0.133 57.901 58.100 -0.110 0.000 1.207 10 Y CB 1.558 39.945 38.460 -0.121 0.000 1.244 10 Y HN -0.406 7.428 8.280 -0.745 0.000 0.404 11 C N 10.275 129.566 119.300 -0.015 0.000 2.311 11 C HA 0.433 5.087 4.460 0.323 0.000 0.357 11 C C 0.779 175.648 174.990 -0.202 0.000 1.086 11 C CA -2.110 56.960 59.018 0.087 0.000 1.486 11 C CB -2.138 25.646 27.740 0.075 0.000 1.974 11 C HN 0.400 8.571 8.230 -0.098 0.000 0.508 12 S N 9.346 125.054 115.700 0.013 0.000 2.374 12 S HA -0.276 4.299 4.470 0.175 0.000 0.227 12 S C 0.794 175.425 174.600 0.052 0.000 1.037 12 S CA 2.869 61.145 58.200 0.127 0.000 1.024 12 S CB -0.236 63.120 63.200 0.259 0.000 0.861 12 S HN 0.015 8.444 8.310 0.198 0.000 0.456 13 T N 1.591 116.185 114.554 0.066 0.000 2.803 13 T HA -0.157 4.229 4.350 0.060 0.000 0.269 13 T C 0.610 175.337 174.700 0.046 0.000 1.052 13 T CA 2.439 64.575 62.100 0.061 0.000 1.136 13 T CB 0.215 69.127 68.868 0.073 0.000 0.864 13 T HN -0.155 8.131 8.240 0.091 0.009 0.467 14 C N -2.414 116.906 119.300 0.032 0.000 2.674 14 C HA 0.101 4.595 4.460 0.056 0.000 0.276 14 C C -0.332 174.629 174.990 -0.047 0.000 1.300 14 C CA 0.210 59.251 59.018 0.038 0.000 1.732 14 C CB -0.223 27.608 27.740 0.152 0.000 2.076 14 C HN -0.296 7.800 8.230 0.016 0.143 0.548 15 D N -1.851 118.452 120.400 -0.162 0.000 2.760 15 D HA -0.332 4.182 4.640 -0.209 0.000 0.244 15 D C -1.504 174.612 176.300 -0.306 0.000 1.096 15 D CA 1.247 55.133 54.000 -0.191 0.000 0.716 15 D CB -1.360 39.425 40.800 -0.025 0.000 1.075 15 D HN 0.317 8.361 8.370 -0.192 0.211 0.434 16 I N -3.635 116.551 120.570 -0.639 0.000 3.102 16 I HA 0.243 4.186 4.170 -0.379 0.000 0.310 16 I C -2.088 173.515 176.117 -0.857 0.000 1.246 16 I CA -1.646 59.301 61.300 -0.589 0.000 0.979 16 I CB 5.111 42.840 38.000 -0.451 0.000 1.267 16 I HN -0.675 7.012 8.210 -0.872 0.000 0.451 17 S N -0.417 114.842 115.700 -0.735 0.000 2.599 17 S HA 0.291 4.632 4.470 -0.383 -0.101 0.287 17 S C -1.315 172.729 174.600 -0.926 0.000 1.105 17 S CA -1.303 56.579 58.200 -0.531 0.000 0.899 17 S CB 1.972 65.162 63.200 -0.018 0.000 1.100 17 S HN -0.085 7.836 8.310 -0.648 0.000 0.482 18 F N 1.647 121.569 119.950 -0.046 0.000 2.579 18 F HA 0.195 4.660 4.527 -0.103 0.000 0.325 18 F C -0.515 175.206 175.800 -0.132 0.000 1.162 18 F CA -0.538 57.418 58.000 -0.073 0.000 0.946 18 F CB 1.892 40.901 39.000 0.015 0.000 1.211 18 F HN 0.069 8.365 8.300 -0.006 0.000 0.447 19 N N 2.686 121.299 118.700 -0.144 0.000 2.149 19 N HA -0.286 4.387 4.740 -0.112 0.000 0.188 19 N C -0.784 174.664 175.510 -0.103 0.000 1.019 19 N CA 2.328 55.242 53.050 -0.228 0.000 0.857 19 N CB 0.644 38.862 38.487 -0.448 0.000 0.997 19 N HN 0.369 8.613 8.380 -0.227 0.000 0.426 20 Y N -2.954 117.418 120.300 0.119 0.000 2.336 20 Y HA 0.042 4.627 4.550 0.060 0.000 0.335 20 Y C 0.540 176.495 175.900 0.091 0.000 1.046 20 Y CA -1.883 56.268 58.100 0.085 0.000 1.198 20 Y CB -0.186 38.316 38.460 0.069 0.000 1.182 20 Y HN -0.352 7.697 8.280 -0.363 0.013 0.502 21 V N 5.153 125.195 119.914 0.213 0.000 2.407 21 V HA -0.505 3.702 4.120 0.146 0.000 0.248 21 V C 1.539 177.712 176.094 0.132 0.000 1.055 21 V CA 3.057 65.445 62.300 0.147 0.000 1.049 21 V CB -0.120 31.762 31.823 0.100 0.000 0.662 21 V HN 0.607 8.923 8.190 0.210 0.000 0.455 22 K N -3.095 117.372 120.400 0.112 0.000 2.152 22 K HA -0.299 4.038 4.320 0.030 0.000 0.206 22 K C 2.012 178.622 176.600 0.017 0.000 1.048 22 K CA 3.065 59.383 56.287 0.051 0.000 0.933 22 K CB -1.168 31.349 32.500 0.028 0.000 0.721 22 K HN 0.373 8.690 8.250 0.134 0.013 0.447 23 T N 2.184 116.768 114.554 0.049 0.000 2.737 23 T HA -0.299 3.978 4.350 -0.121 0.000 0.265 23 T C 1.641 176.162 174.700 -0.297 0.000 1.038 23 T CA 4.128 66.162 62.100 -0.109 0.000 1.144 23 T CB -0.370 68.485 68.868 -0.022 0.000 0.866 23 T HN -0.420 7.775 8.240 0.153 0.137 0.434 24 Y N 3.245 123.347 120.300 -0.331 0.000 2.274 24 Y HA -0.260 3.935 4.550 -0.591 0.000 0.290 24 Y C 1.701 177.516 175.900 -0.142 0.000 1.145 24 Y CA 3.269 61.189 58.100 -0.301 0.000 1.203 24 Y CB -0.356 38.056 38.460 -0.081 0.000 0.984 24 Y HN -0.795 7.537 8.280 0.086 0.000 0.533 25 L N -0.825 120.373 121.223 -0.042 0.000 1.988 25 L HA -0.500 3.777 4.340 -0.104 0.000 0.207 25 L C 1.670 178.423 176.870 -0.195 0.000 1.071 25 L CA 2.898 57.678 54.840 -0.100 0.000 0.744 25 L CB -0.165 41.865 42.059 -0.047 0.000 0.893 25 L HN -0.219 7.919 8.230 0.026 0.108 0.433 26 A N -3.312 119.403 122.820 -0.174 0.000 2.070 26 A HA -0.379 3.746 4.320 -0.325 0.000 0.220 26 A C 1.760 179.231 177.584 -0.187 0.000 1.159 26 A CA 2.753 54.669 52.037 -0.201 0.000 0.656 26 A CB -1.026 17.921 19.000 -0.088 0.000 0.800 26 A HN -0.151 7.923 8.150 -0.125 0.000 0.453 27 H N 0.193 119.076 119.070 -0.311 0.000 2.268 27 H HA -0.263 4.278 4.556 -0.025 0.000 0.304 27 H C 2.155 177.361 175.328 -0.204 0.000 1.064 27 H CA 4.140 60.042 56.048 -0.244 0.000 1.316 27 H CB 0.324 29.779 29.762 -0.512 0.000 1.386 27 H HN -0.060 7.956 8.280 -0.180 0.156 0.496 28 K N -3.373 116.920 120.400 -0.179 0.000 2.360 28 K HA -0.255 3.979 4.320 -0.143 0.000 0.201 28 K C 2.386 178.840 176.600 -0.243 0.000 1.046 28 K CA 1.764 57.930 56.287 -0.201 0.000 0.945 28 K CB -0.716 31.635 32.500 -0.249 0.000 0.750 28 K HN -0.419 7.689 8.250 -0.237 0.000 0.464 29 Q N -1.993 117.585 119.800 -0.371 0.000 1.942 29 Q HA -0.218 3.853 4.340 -0.449 0.000 0.203 29 Q C 1.526 177.225 176.000 -0.502 0.000 0.987 29 Q CA 2.536 57.965 55.803 -0.622 0.000 0.844 29 Q CB 0.798 28.824 28.738 -1.187 0.000 0.911 29 Q HN -0.434 7.471 8.270 -0.359 0.150 0.423 30 F N -9.314 110.612 119.950 -0.039 0.000 2.988 30 F HA 0.261 4.756 4.527 -0.053 0.000 0.333 30 F C -0.803 174.997 175.800 -0.000 0.000 1.243 30 F CA -2.037 55.948 58.000 -0.024 0.000 1.041 30 F CB -0.666 38.335 39.000 0.002 0.000 1.354 30 F HN -0.689 7.390 8.300 -0.369 0.000 0.505 31 Y N -0.437 119.876 120.300 0.022 0.000 2.535 31 Y HA 0.082 4.608 4.550 -0.039 0.000 0.266 31 Y C 0.217 175.856 175.900 -0.434 0.000 1.088 31 Y CA 0.983 58.991 58.100 -0.153 0.000 1.285 31 Y CB 1.763 40.127 38.460 -0.160 0.000 1.166 31 Y HN -0.127 8.122 8.280 0.102 0.092 0.525 32 C N 0.871 119.869 119.300 -0.503 0.000 2.689 32 C HA -0.172 3.871 4.460 -0.696 0.000 0.409 32 C C -0.205 174.675 174.990 -0.184 0.000 1.293 32 C CA 0.062 58.791 59.018 -0.481 0.000 2.136 32 C CB 0.980 28.564 27.740 -0.260 0.000 2.719 32 C HN -0.061 7.878 8.230 -0.371 0.068 0.644 33 K N 2.545 122.892 120.400 -0.088 0.000 2.684 33 K HA 0.053 4.329 4.320 -0.073 0.000 0.215 33 K C 0.121 176.707 176.600 -0.022 0.000 1.073 33 K CA 0.095 56.351 56.287 -0.052 0.000 1.197 33 K CB -0.399 32.083 32.500 -0.030 0.000 0.955 33 K HN 0.178 8.408 8.250 -0.033 0.000 0.473 34 N N 0.837 119.524 118.700 -0.022 0.000 3.259 34 N HA -0.039 4.703 4.740 0.004 0.000 0.308 34 N C -0.361 175.142 175.510 -0.012 0.000 1.334 34 N CA -0.517 52.529 53.050 -0.006 0.000 1.202 34 N CB -1.301 37.186 38.487 -0.000 0.000 1.485 34 N HN -0.057 8.198 8.380 -0.041 0.100 0.549 35 K N 1.021 121.412 120.400 -0.014 0.000 2.380 35 K HA 0.028 4.339 4.320 -0.014 0.000 0.267 35 K C -0.845 175.752 176.600 -0.006 0.000 0.990 35 K CA -1.016 55.264 56.287 -0.012 0.000 0.946 35 K CB -1.172 31.319 32.500 -0.014 0.000 0.937 35 K HN -0.618 7.539 8.250 -0.015 0.084 0.491 36 P HA 0.000 4.419 4.420 -0.002 0.000 0.216 36 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 36 P CB 0.000 31.698 31.700 -0.003 0.000 0.726