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 1lkq_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSD 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 4.509 4.527 -0.031 0.000 0.279 1 F C 0.000 175.778 175.800 -0.037 0.000 0.967 1 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 1 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 2 V N 1.587 121.622 119.914 0.202 0.000 3.906 2 V HA 0.007 4.161 4.120 0.058 0.000 0.265 2 V C -0.133 175.982 176.094 0.035 0.000 0.910 2 V CA -0.391 61.955 62.300 0.077 0.000 0.858 2 V CB 0.796 32.649 31.823 0.049 0.000 1.199 2 V HN 0.041 8.388 8.190 0.261 0.000 0.390 3 N N 0.651 119.350 118.700 -0.002 0.000 2.492 3 N HA -0.091 4.625 4.740 -0.040 0.000 0.262 3 N C -1.111 174.265 175.510 -0.224 0.000 1.202 3 N CA 0.840 53.854 53.050 -0.061 0.000 0.926 3 N CB 0.113 38.606 38.487 0.010 0.000 1.078 3 N HN 0.014 8.400 8.380 0.011 0.000 0.454 4 Q N 0.403 119.957 119.800 -0.410 0.000 2.386 4 Q HA 0.082 4.015 4.340 -0.678 0.000 0.274 4 Q C -1.818 173.792 176.000 -0.651 0.000 1.011 4 Q CA -0.149 55.323 55.803 -0.551 0.000 0.867 4 Q CB 2.722 31.362 28.738 -0.163 0.000 1.409 4 Q HN 0.187 8.278 8.270 -0.299 0.000 0.395 5 H N 1.849 120.937 119.070 0.029 0.000 3.092 5 H HA 0.297 4.869 4.556 0.027 0.000 0.308 5 H C -1.296 174.045 175.328 0.021 0.000 1.047 5 H CA -0.411 55.652 56.048 0.025 0.000 1.466 5 H CB 0.551 30.325 29.762 0.020 0.000 1.597 5 H HN 0.302 8.288 8.280 -0.489 0.000 0.512 6 L N 2.376 123.652 121.223 0.089 0.000 2.360 6 L HA 0.225 4.598 4.340 0.057 0.000 0.271 6 L C -0.065 176.842 176.870 0.062 0.000 1.057 6 L CA -0.617 54.257 54.840 0.057 0.000 0.803 6 L CB 1.274 43.347 42.059 0.023 0.000 1.207 6 L HN 0.161 8.435 8.230 0.073 0.000 0.445 7 C N 2.124 121.454 119.300 0.049 0.000 3.482 7 C HA 0.246 4.739 4.460 0.056 0.000 0.208 7 C C -0.334 174.684 174.990 0.045 0.000 1.306 7 C CA -0.988 58.060 59.018 0.051 0.000 1.254 7 C CB 0.605 28.377 27.740 0.052 0.000 1.832 7 C HN 0.523 8.778 8.230 0.041 0.000 0.554 8 G N 4.276 113.097 108.800 0.036 0.000 2.964 8 G HA2 -0.178 3.822 3.960 0.066 0.000 0.229 8 G HA3 -0.178 3.818 3.960 0.059 0.000 0.229 8 G C 0.690 175.592 174.900 0.004 0.000 1.395 8 G CA 0.269 45.394 45.100 0.042 0.000 1.060 8 G HN -0.386 7.918 8.290 0.024 0.000 0.568 9 S N 3.285 118.997 115.700 0.020 0.000 2.381 9 S HA -0.350 4.122 4.470 0.004 0.000 0.230 9 S C 1.254 175.844 174.600 -0.016 0.000 1.052 9 S CA 3.893 62.095 58.200 0.003 0.000 1.068 9 S CB -0.324 62.883 63.200 0.011 0.000 0.918 9 S HN 0.361 8.693 8.310 0.036 0.000 0.448 10 D N 0.180 120.577 120.400 -0.006 0.000 2.264 10 D HA -0.183 4.449 4.640 -0.012 0.000 0.208 10 D C 2.215 178.501 176.300 -0.023 0.000 0.966 10 D CA 2.943 56.938 54.000 -0.008 0.000 0.864 10 D CB -0.231 40.575 40.800 0.009 0.000 0.933 10 D HN 0.268 8.639 8.370 0.007 0.003 0.499 11 L N -0.707 120.494 121.223 -0.037 0.000 2.072 11 L HA -0.226 4.094 4.340 -0.033 0.000 0.205 11 L C 2.108 178.910 176.870 -0.115 0.000 1.079 11 L CA 2.571 57.373 54.840 -0.064 0.000 0.752 11 L CB 0.309 42.321 42.059 -0.077 0.000 0.906 11 L HN 0.100 8.128 8.230 -0.029 0.184 0.436 12 V N -0.337 119.487 119.914 -0.151 0.000 2.548 12 V HA -0.495 3.520 4.120 -0.176 0.000 0.249 12 V C 0.810 176.838 176.094 -0.111 0.000 1.055 12 V CA 3.250 65.459 62.300 -0.152 0.000 1.065 12 V CB 0.179 31.943 31.823 -0.097 0.000 0.681 12 V HN 0.004 8.115 8.190 -0.132 0.000 0.462 13 E N -0.118 120.046 120.200 -0.060 0.000 2.153 13 E HA -0.440 3.933 4.350 0.039 0.000 0.194 13 E C 0.946 177.538 176.600 -0.013 0.000 0.988 13 E CA 3.165 59.562 56.400 -0.005 0.000 0.811 13 E CB -0.120 29.576 29.700 -0.007 0.000 0.746 13 E HN -0.250 7.974 8.360 -0.058 0.101 0.466 14 A N -2.896 119.897 122.820 -0.046 0.000 2.132 14 A HA -0.067 4.225 4.320 -0.045 0.000 0.213 14 A C 1.575 179.114 177.584 -0.076 0.000 1.154 14 A CA 2.153 54.165 52.037 -0.042 0.000 0.753 14 A CB -0.538 18.460 19.000 -0.003 0.000 0.826 14 A HN -0.614 7.370 8.150 -0.050 0.136 0.469 15 L N -2.823 118.321 121.223 -0.132 0.000 2.307 15 L HA -0.177 4.115 4.340 -0.079 0.000 0.211 15 L C 1.501 178.068 176.870 -0.505 0.000 1.099 15 L CA 1.785 56.504 54.840 -0.202 0.000 0.816 15 L CB 0.285 42.303 42.059 -0.068 0.000 0.952 15 L HN -0.805 7.153 8.230 -0.130 0.194 0.455 16 Y N 0.068 120.002 120.300 -0.610 0.000 2.519 16 Y HA -0.196 3.836 4.550 -0.863 0.000 0.287 16 Y C -0.094 175.622 175.900 -0.308 0.000 1.128 16 Y CA 2.060 59.799 58.100 -0.601 0.000 1.282 16 Y CB 0.615 38.802 38.460 -0.456 0.000 1.027 16 Y HN 0.500 8.521 8.280 -0.229 0.122 0.551 17 L N -3.349 117.603 121.223 -0.451 0.000 2.513 17 L HA 0.024 3.965 4.340 -0.665 0.000 0.222 17 L C 0.446 177.159 176.870 -0.261 0.000 1.096 17 L CA 1.261 55.841 54.840 -0.434 0.000 0.857 17 L CB 0.340 42.256 42.059 -0.238 0.000 1.026 17 L HN -0.738 7.199 8.230 -0.248 0.144 0.469 18 V N -1.468 118.336 119.914 -0.182 0.000 2.426 18 V HA -0.287 3.817 4.120 -0.026 0.000 0.242 18 V C 1.016 177.062 176.094 -0.080 0.000 1.036 18 V CA 2.946 65.204 62.300 -0.069 0.000 1.044 18 V CB 0.588 32.409 31.823 -0.003 0.000 0.688 18 V HN -0.683 7.280 8.190 -0.205 0.104 0.462 19 C N -2.932 116.304 119.300 -0.107 0.000 2.508 19 C HA -0.116 4.341 4.460 -0.005 0.000 0.280 19 C C 1.426 176.354 174.990 -0.103 0.000 1.262 19 C CA 1.599 60.585 59.018 -0.052 0.000 1.706 19 C CB -0.598 27.155 27.740 0.022 0.000 2.078 19 C HN -0.399 7.736 8.230 -0.159 0.000 0.480 20 G N 0.437 109.113 108.800 -0.208 0.000 5.059 20 G HA2 -0.485 3.261 3.960 -0.357 0.000 0.336 20 G HA3 -0.485 3.363 3.960 -0.188 0.000 0.336 20 G C 0.003 174.842 174.900 -0.102 0.000 1.364 20 G CA 2.031 47.000 45.100 -0.219 0.000 1.020 20 G HN -0.198 7.915 8.290 -0.295 0.000 0.807 21 E N 2.597 122.761 120.200 -0.059 0.000 2.391 21 E HA 0.001 4.343 4.350 -0.015 0.000 0.206 21 E C 1.721 178.317 176.600 -0.007 0.000 0.851 21 E CA -0.319 56.067 56.400 -0.024 0.000 1.059 21 E CB 0.533 30.221 29.700 -0.021 0.000 1.065 21 E HN -0.030 8.277 8.360 -0.062 0.016 0.512 22 R N -0.077 120.420 120.500 -0.005 0.000 2.204 22 R HA -0.246 4.102 4.340 0.014 0.000 0.253 22 R C 0.078 176.389 176.300 0.020 0.000 1.172 22 R CA 1.953 58.061 56.100 0.013 0.000 0.994 22 R CB 0.432 30.745 30.300 0.021 0.000 0.874 22 R HN -0.426 7.834 8.270 -0.016 0.000 0.462 23 G N -3.798 105.011 108.800 0.015 0.000 2.288 23 G HA2 -0.136 3.797 3.960 -0.046 0.000 0.227 23 G HA3 -0.136 3.798 3.960 -0.044 0.000 0.227 23 G C -2.681 172.256 174.900 0.062 0.000 1.339 23 G CA -0.576 44.512 45.100 -0.021 0.000 1.057 23 G HN -0.477 7.779 8.290 0.015 0.042 0.470 24 F N -1.314 118.445 119.950 -0.317 0.000 2.745 24 F HA 0.041 4.526 4.527 -0.069 0.000 0.321 24 F C -2.754 172.768 175.800 -0.464 0.000 1.092 24 F CA -0.203 57.662 58.000 -0.225 0.000 0.930 24 F CB 0.871 39.801 39.000 -0.116 0.000 1.309 24 F HN -0.104 7.973 8.300 -0.372 0.000 0.483 25 F N 6.201 125.720 119.950 -0.718 0.000 2.654 25 F HA 0.256 4.339 4.527 -0.740 0.000 0.308 25 F C -2.530 172.978 175.800 -0.488 0.000 1.108 25 F CA -0.326 57.287 58.000 -0.645 0.000 0.957 25 F CB 3.498 42.374 39.000 -0.206 0.000 1.309 25 F HN 0.193 8.390 8.300 -0.171 0.000 0.446 26 Y N 1.783 121.959 120.300 -0.206 0.000 2.638 26 Y HA 0.151 4.705 4.550 0.006 0.000 0.334 26 Y C -1.439 174.448 175.900 -0.023 0.000 1.182 26 Y CA -0.230 57.828 58.100 -0.070 0.000 1.102 26 Y CB 2.695 41.150 38.460 -0.009 0.000 1.343 26 Y HN -0.025 8.289 8.280 0.057 0.000 0.463 27 T N 2.563 116.572 114.554 -0.909 0.000 3.685 27 T HA 0.167 4.313 4.350 -0.339 0.000 0.215 27 T C -0.863 173.417 174.700 -0.701 0.000 0.797 27 T CA -0.321 61.407 62.100 -0.619 0.000 1.962 27 T CB 1.116 69.718 68.868 -0.443 0.000 2.541 27 T HN -0.066 7.399 8.240 -1.292 0.000 0.359 28 K N 1.961 122.056 120.400 -0.509 0.000 2.130 28 K HA 0.372 4.612 4.320 -0.133 0.000 0.268 28 K C -2.204 174.335 176.600 -0.103 0.000 0.983 28 K CA -1.996 54.155 56.287 -0.227 0.000 0.893 28 K CB 0.303 32.741 32.500 -0.104 0.000 1.066 28 K HN 0.042 8.036 8.250 -0.427 0.000 0.450 29 P HA 0.177 5.008 4.420 0.686 0.000 0.297 29 P C 0.241 177.656 177.300 0.192 0.000 1.303 29 P CA -0.977 62.353 63.100 0.384 0.000 0.753 29 P CB 0.363 32.251 31.700 0.312 0.000 1.281 30 T N 0.000 114.651 114.554 0.161 0.000 3.816 30 T HA 0.000 4.409 4.350 0.098 0.000 0.228 30 T CA 0.000 62.160 62.100 0.100 0.000 1.349 30 T CB 0.000 68.915 68.868 0.079 0.000 0.612 30 T HN 0.000 8.342 8.240 0.171 0.000 0.658