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 2kjj_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTKPT 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 4.510 4.527 -0.029 0.000 0.279 1 F C 0.000 175.783 175.800 -0.028 0.000 0.967 1 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 1 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 2 V N 0.079 120.052 119.914 0.098 0.000 3.130 2 V HA 0.308 4.479 4.120 0.086 0.000 0.308 2 V C -1.884 174.234 176.094 0.040 0.000 1.572 2 V CA -1.746 60.590 62.300 0.060 0.000 1.012 2 V CB 1.605 33.429 31.823 0.001 0.000 1.052 2 V HN 0.409 8.590 8.190 -0.015 0.000 0.478 3 N N 1.357 120.057 118.700 0.000 0.000 2.458 3 N HA -0.049 4.676 4.740 -0.024 0.000 0.258 3 N C -1.664 173.810 175.510 -0.060 0.000 1.219 3 N CA 0.492 53.520 53.050 -0.036 0.000 0.902 3 N CB 0.367 38.817 38.487 -0.062 0.000 1.076 3 N HN 0.017 8.395 8.380 -0.002 0.000 0.455 4 Q N 1.103 120.852 119.800 -0.085 0.000 2.309 4 Q HA 0.091 4.404 4.340 -0.045 0.000 0.273 4 Q C -1.367 174.559 176.000 -0.123 0.000 1.040 4 Q CA -0.643 55.115 55.803 -0.074 0.000 0.834 4 Q CB 2.869 31.578 28.738 -0.049 0.000 1.345 4 Q HN 0.076 8.292 8.270 -0.090 0.000 0.414 5 H N 3.067 122.093 119.070 -0.073 0.000 2.878 5 H HA 0.114 4.626 4.556 -0.073 0.000 0.290 5 H C -0.686 174.526 175.328 -0.194 0.000 1.065 5 H CA 0.796 56.784 56.048 -0.101 0.000 1.477 5 H CB -0.210 29.497 29.762 -0.093 0.000 1.484 5 H HN 0.243 8.595 8.280 0.121 0.000 0.504 6 L N 3.282 124.439 121.223 -0.111 0.000 2.257 6 L HA 0.193 4.160 4.340 -0.621 0.000 0.257 6 L C -1.477 175.280 176.870 -0.188 0.000 1.033 6 L CA -1.088 53.588 54.840 -0.273 0.000 0.835 6 L CB 2.647 44.654 42.059 -0.087 0.000 1.398 6 L HN 0.137 8.325 8.230 -0.071 0.000 0.429 7 C N -1.431 117.802 119.300 -0.110 0.000 3.246 7 C HA 0.125 4.678 4.460 0.155 0.000 0.356 7 C C -0.847 174.347 174.990 0.339 0.000 2.005 7 C CA 0.271 59.386 59.018 0.161 0.000 1.822 7 C CB 2.240 30.081 27.740 0.169 0.000 2.052 7 C HN 0.764 8.972 8.230 -0.037 0.000 0.597 8 G N -0.700 108.370 108.800 0.450 0.000 2.727 8 G HA2 0.213 4.341 3.960 0.280 0.000 0.212 8 G HA3 0.213 4.280 3.960 0.178 0.000 0.212 8 G C -0.282 174.663 174.900 0.076 0.000 2.076 8 G CA 1.038 46.279 45.100 0.235 0.000 0.744 8 G HN -0.285 8.452 8.290 0.746 0.000 0.775 9 S N 1.730 117.371 115.700 -0.099 0.000 2.368 9 S HA -0.265 4.171 4.470 -0.057 0.000 0.226 9 S C 1.850 176.417 174.600 -0.056 0.000 1.044 9 S CA 3.140 61.261 58.200 -0.132 0.000 1.062 9 S CB -0.527 62.538 63.200 -0.224 0.000 0.931 9 S HN 0.257 8.471 8.310 -0.159 0.000 0.440 10 H N -2.604 116.463 119.070 -0.004 0.000 2.568 10 H HA -0.092 4.466 4.556 0.003 0.000 0.281 10 H C 0.998 176.295 175.328 -0.051 0.000 1.028 10 H CA 1.184 57.227 56.048 -0.008 0.000 1.199 10 H CB -0.627 29.141 29.762 0.010 0.000 1.352 10 H HN 0.356 8.093 8.280 -0.905 0.000 0.605 11 L N -1.468 119.821 121.223 0.111 0.000 2.349 11 L HA -0.011 4.288 4.340 -0.068 0.000 0.200 11 L C 1.215 177.886 176.870 -0.333 0.000 1.064 11 L CA 1.534 56.301 54.840 -0.122 0.000 0.821 11 L CB 1.239 43.200 42.059 -0.165 0.000 1.027 11 L HN 0.089 8.142 8.230 0.120 0.249 0.476 12 V N -0.635 119.098 119.914 -0.302 0.000 2.548 12 V HA -0.322 3.804 4.120 0.009 0.000 0.249 12 V C 1.987 178.148 176.094 0.111 0.000 1.055 12 V CA 4.105 66.420 62.300 0.026 0.000 1.065 12 V CB -1.085 30.825 31.823 0.146 0.000 0.681 12 V HN 0.330 8.372 8.190 -0.247 0.000 0.462 13 E N 0.775 121.015 120.200 0.067 0.000 2.107 13 E HA -0.317 4.217 4.350 0.306 0.000 0.191 13 E C 2.023 178.648 176.600 0.041 0.000 0.982 13 E CA 3.598 60.086 56.400 0.145 0.000 0.809 13 E CB -0.503 29.264 29.700 0.112 0.000 0.756 13 E HN 0.837 9.134 8.360 0.020 0.074 0.459 14 A N -0.008 122.787 122.820 -0.041 0.000 1.873 14 A HA -0.199 4.142 4.320 0.034 0.000 0.215 14 A C 2.263 179.704 177.584 -0.238 0.000 1.186 14 A CA 3.071 55.071 52.037 -0.062 0.000 0.616 14 A CB -0.813 18.165 19.000 -0.038 0.000 0.823 14 A HN -0.282 7.639 8.150 -0.040 0.205 0.442 15 L N -2.455 118.451 121.223 -0.528 0.000 2.056 15 L HA -0.345 3.659 4.340 -0.560 0.000 0.207 15 L C 2.022 178.478 176.870 -0.691 0.000 1.078 15 L CA 3.317 57.599 54.840 -0.930 0.000 0.749 15 L CB -0.679 40.080 42.059 -2.168 0.000 0.901 15 L HN 0.600 8.384 8.230 -0.540 0.122 0.433 16 Y N 0.186 120.149 120.300 -0.563 0.000 2.403 16 Y HA -0.297 4.446 4.550 0.321 0.000 0.291 16 Y C 1.097 176.990 175.900 -0.012 0.000 1.143 16 Y CA 1.774 59.924 58.100 0.083 0.000 1.257 16 Y CB -0.592 38.020 38.460 0.255 0.000 0.984 16 Y HN 0.585 8.474 8.280 -0.431 0.133 0.550 17 L N -4.116 116.929 121.223 -0.296 0.000 2.298 17 L HA -0.130 3.890 4.340 -0.534 0.000 0.209 17 L C 1.110 177.795 176.870 -0.309 0.000 1.084 17 L CA 1.542 56.170 54.840 -0.352 0.000 0.816 17 L CB 0.627 42.600 42.059 -0.143 0.000 0.967 17 L HN -0.580 7.367 8.230 -0.188 0.171 0.460 18 V N -4.784 114.962 119.914 -0.279 0.000 2.535 18 V HA -0.250 3.661 4.120 -0.349 0.000 0.246 18 V C 0.781 176.771 176.094 -0.173 0.000 1.045 18 V CA 2.778 64.915 62.300 -0.273 0.000 1.058 18 V CB 0.580 32.254 31.823 -0.247 0.000 0.689 18 V HN -0.149 7.679 8.190 -0.268 0.201 0.461 19 C N -2.083 117.150 119.300 -0.110 0.000 2.514 19 C HA 0.108 4.568 4.460 -0.000 0.000 0.271 19 C C 0.774 175.778 174.990 0.024 0.000 1.399 19 C CA 1.063 60.090 59.018 0.014 0.000 1.765 19 C CB -0.973 26.866 27.740 0.166 0.000 1.893 19 C HN 0.643 8.658 8.230 -0.151 0.124 0.531 20 G N -0.015 108.749 108.800 -0.060 0.000 2.574 20 G HA2 -0.432 3.419 3.960 -0.286 0.000 0.286 20 G HA3 -0.432 3.487 3.960 -0.069 0.000 0.286 20 G C 0.283 175.261 174.900 0.129 0.000 1.212 20 G CA 1.392 46.437 45.100 -0.091 0.000 0.979 20 G HN -1.014 6.982 8.290 -0.141 0.210 0.557 21 E N 1.937 122.214 120.200 0.129 0.000 2.204 21 E HA -0.254 4.278 4.350 0.303 0.000 0.194 21 E C 2.020 178.720 176.600 0.166 0.000 0.989 21 E CA 2.047 58.561 56.400 0.191 0.000 0.824 21 E CB -0.262 29.504 29.700 0.110 0.000 0.756 21 E HN 0.249 8.645 8.360 0.059 0.000 0.477 22 R N -2.030 118.550 120.500 0.134 0.000 2.103 22 R HA -0.275 4.122 4.340 0.095 0.000 0.242 22 R C 0.585 176.989 176.300 0.173 0.000 1.142 22 R CA 1.265 57.440 56.100 0.125 0.000 0.960 22 R CB 0.389 30.752 30.300 0.105 0.000 0.858 22 R HN -0.604 7.703 8.270 0.106 0.027 0.439 23 G N -2.664 106.305 108.800 0.282 0.000 2.741 23 G HA2 -0.357 3.965 3.960 0.605 0.000 0.222 23 G HA3 -0.357 3.698 3.960 0.158 0.000 0.222 23 G C -1.724 173.474 174.900 0.497 0.000 1.364 23 G CA -0.232 45.092 45.100 0.375 0.000 0.866 23 G HN -0.518 7.942 8.290 0.299 0.009 0.555 24 F N -5.176 114.834 119.950 0.101 0.000 2.985 24 F HA 0.289 4.907 4.527 0.151 0.000 0.322 24 F C -1.482 174.418 175.800 0.166 0.000 1.187 24 F CA -1.411 56.676 58.000 0.144 0.000 0.910 24 F CB 0.241 39.333 39.000 0.153 0.000 1.411 24 F HN -0.485 7.587 8.300 -0.381 0.000 0.492 25 F N 1.117 121.169 119.950 0.169 0.000 2.602 25 F HA 0.049 4.530 4.527 -0.076 0.000 0.284 25 F C -1.042 174.874 175.800 0.192 0.000 1.111 25 F CA 0.078 58.110 58.000 0.054 0.000 1.405 25 F CB 1.116 40.160 39.000 0.073 0.000 1.121 25 F HN 0.004 8.661 8.300 0.596 0.000 0.603 26 Y N -0.299 120.305 120.300 0.506 0.000 2.643 26 Y HA -0.259 4.550 4.550 0.432 0.000 0.062 26 Y C -1.573 174.533 175.900 0.344 0.000 1.809 26 Y CA -1.119 57.246 58.100 0.443 0.000 1.309 26 Y CB -0.471 38.263 38.460 0.456 0.000 1.957 26 Y HN -0.488 8.268 8.280 0.792 0.000 0.277 27 T N 2.441 116.958 114.554 -0.062 0.000 2.849 27 T HA 0.098 4.468 4.350 0.033 0.000 0.276 27 T C -1.575 172.872 174.700 -0.421 0.000 0.971 27 T CA -0.446 61.579 62.100 -0.125 0.000 0.949 27 T CB 1.871 70.717 68.868 -0.036 0.000 1.093 27 T HN -0.095 8.183 8.240 0.063 0.000 0.545 28 K N -2.825 117.442 120.400 -0.222 0.000 2.642 28 K HA 0.167 4.362 4.320 -0.210 0.000 0.290 28 K C -2.299 174.255 176.600 -0.078 0.000 1.006 28 K CA -1.783 54.386 56.287 -0.198 0.000 0.869 28 K CB 0.705 33.075 32.500 -0.217 0.000 1.499 28 K HN -0.070 8.112 8.250 -0.112 0.000 0.403 29 P HA 0.122 4.531 4.420 -0.018 0.000 0.273 29 P C -0.559 176.736 177.300 -0.009 0.000 1.428 29 P CA 0.008 63.097 63.100 -0.018 0.000 0.995 29 P CB -1.122 30.576 31.700 -0.004 0.000 1.286 30 T N 0.000 114.549 114.554 -0.008 0.000 3.816 30 T HA 0.000 4.351 4.350 0.002 0.000 0.228 30 T CA 0.000 62.100 62.100 0.000 0.000 1.349 30 T CB 0.000 68.870 68.868 0.003 0.000 0.612 30 T HN 0.000 8.233 8.240 -0.011 0.000 0.658