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 1w5h_1_A DATA FIRST_RESID 2 DATA SEQUENCE MKQIEDKLEE ILSKLHHICN ELARIKKLLG E 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.297 176.300 -0.004 0.000 1.140 2 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 2 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 3 K N 0.684 121.081 120.400 -0.004 0.000 2.432 3 K HA 0.180 4.500 4.320 0.000 0.000 0.196 3 K C 1.876 178.473 176.600 -0.006 0.000 1.038 3 K CA 1.852 58.136 56.287 -0.005 0.000 0.986 3 K CB -0.480 32.017 32.500 -0.004 0.000 0.782 3 K HN 0.682 nan 8.250 nan 0.000 0.485 4 Q N 0.719 120.515 119.800 -0.006 0.000 1.993 4 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 4 Q C 2.146 178.142 176.000 -0.007 0.000 0.984 4 Q CA 2.162 57.961 55.803 -0.006 0.000 0.837 4 Q CB -0.722 nan 28.738 nan 0.000 0.902 4 Q HN 0.693 nan 8.270 nan 0.000 0.423 5 I N 0.678 121.244 120.570 -0.007 0.000 2.315 5 I HA -0.211 3.959 4.170 0.000 0.000 0.248 5 I C 2.719 178.830 176.117 -0.010 0.000 1.117 5 I CA 1.881 63.176 61.300 -0.008 0.000 1.404 5 I CB -0.176 37.820 38.000 -0.007 0.000 1.071 5 I HN 0.753 nan 8.210 nan 0.000 0.419 6 E N 1.354 121.548 120.200 -0.009 0.000 2.250 6 E HA -0.132 4.218 4.350 0.000 0.000 0.192 6 E C 1.586 178.179 176.600 -0.013 0.000 0.986 6 E CA 1.106 57.499 56.400 -0.011 0.000 0.849 6 E CB -0.074 29.622 29.700 -0.008 0.000 0.797 6 E HN 0.488 nan 8.360 nan 0.000 0.482 7 D N 1.103 121.496 120.400 -0.012 0.000 2.348 7 D HA -0.000 4.640 4.640 0.000 0.000 0.211 7 D C 1.907 178.197 176.300 -0.017 0.000 0.998 7 D CA 0.791 54.782 54.000 -0.014 0.000 0.873 7 D CB -0.280 40.514 40.800 -0.011 0.000 0.925 7 D HN 0.016 nan 8.370 nan 0.000 0.524 8 K N 0.265 120.656 120.400 -0.017 0.000 2.098 8 K HA 0.187 4.507 4.320 0.000 0.000 0.203 8 K C 2.031 178.616 176.600 -0.025 0.000 1.051 8 K CA 0.392 56.668 56.287 -0.018 0.000 0.957 8 K CB -0.585 31.906 32.500 -0.014 0.000 0.738 8 K HN 0.349 nan 8.250 nan 0.000 0.447 9 L N 0.919 122.128 121.223 -0.024 0.000 2.103 9 L HA -0.311 4.029 4.340 0.000 0.000 0.215 9 L C 2.478 179.321 176.870 -0.044 0.000 1.080 9 L CA 2.080 56.902 54.840 -0.031 0.000 0.764 9 L CB -0.572 41.472 42.059 -0.024 0.000 0.890 9 L HN 0.307 nan 8.230 nan 0.000 0.435 10 E N -0.694 119.481 120.200 -0.042 0.000 2.112 10 E HA -0.187 4.164 4.350 0.000 0.000 0.190 10 E C 2.130 178.690 176.600 -0.066 0.000 0.979 10 E CA 0.987 57.353 56.400 -0.056 0.000 0.814 10 E CB 0.103 29.780 29.700 -0.038 0.000 0.762 10 E HN 0.561 nan 8.360 nan 0.000 0.460 11 E N 0.153 120.325 120.200 -0.047 0.000 2.038 11 E HA -0.177 4.174 4.350 0.000 0.000 0.195 11 E C 2.168 178.735 176.600 -0.056 0.000 1.000 11 E CA 1.498 57.873 56.400 -0.042 0.000 0.803 11 E CB -0.651 29.032 29.700 -0.028 0.000 0.750 11 E HN 0.685 nan 8.360 nan 0.000 0.448 12 I N 0.231 120.769 120.570 -0.054 0.000 2.145 12 I HA -0.328 3.842 4.170 0.000 0.000 0.244 12 I C 2.775 178.835 176.117 -0.096 0.000 1.075 12 I CA 1.817 63.083 61.300 -0.057 0.000 1.332 12 I CB -0.515 37.459 38.000 -0.043 0.000 1.033 12 I HN 0.269 nan 8.210 nan 0.000 0.410 13 L N 0.558 121.697 121.223 -0.141 0.000 2.013 13 L HA -0.284 4.056 4.340 0.000 0.000 0.212 13 L C 2.850 179.453 176.870 -0.446 0.000 1.073 13 L CA 2.114 56.772 54.840 -0.303 0.000 0.753 13 L CB -0.731 41.151 42.059 -0.295 0.000 0.890 13 L HN 0.419 nan 8.230 nan 0.000 0.432 14 S N -0.660 114.892 115.700 -0.247 0.000 2.355 14 S HA -0.160 4.310 4.470 0.000 0.000 0.222 14 S C 1.906 176.459 174.600 -0.078 0.000 1.031 14 S CA 0.707 58.812 58.200 -0.158 0.000 0.993 14 S CB -0.320 62.844 63.200 -0.060 0.000 0.859 14 S HN 0.350 nan 8.310 nan 0.000 0.453 15 K N 1.248 121.613 120.400 -0.058 0.000 2.097 15 K HA 0.088 4.408 4.320 0.000 0.000 0.206 15 K C 2.143 178.747 176.600 0.006 0.000 1.049 15 K CA 1.117 57.394 56.287 -0.016 0.000 0.933 15 K CB -0.578 31.910 32.500 -0.020 0.000 0.717 15 K HN 0.378 nan 8.250 nan 0.000 0.442 16 L N 0.147 121.362 121.223 -0.013 0.000 2.079 16 L HA -0.217 4.124 4.340 0.000 0.000 0.210 16 L C 2.299 179.262 176.870 0.155 0.000 1.081 16 L CA 1.468 56.334 54.840 0.043 0.000 0.752 16 L CB -0.648 41.423 42.059 0.020 0.000 0.896 16 L HN 0.358 nan 8.230 nan 0.000 0.433 17 H N -2.125 116.945 119.070 -0.000 0.000 2.353 17 H HA -0.194 4.362 4.556 -0.000 0.000 0.300 17 H C 2.549 177.877 175.328 -0.000 0.000 1.090 17 H CA 0.960 57.008 56.048 -0.000 0.000 1.327 17 H CB -0.260 29.502 29.762 -0.000 0.000 1.383 17 H HN 0.616 nan 8.280 nan 0.000 0.508 18 H N 1.216 120.357 119.070 0.118 0.000 2.387 18 H HA -0.084 4.472 4.556 0.000 0.000 0.299 18 H C 2.336 177.693 175.328 0.048 0.000 1.099 18 H CA 1.577 57.663 56.048 0.064 0.000 1.315 18 H CB -0.916 28.869 29.762 0.037 0.000 1.380 18 H HN 0.269 nan 8.280 nan 0.000 0.513 19 I N 0.062 120.662 120.570 0.050 0.000 2.163 19 I HA -0.310 3.860 4.170 0.000 0.000 0.243 19 I C 2.844 178.980 176.117 0.031 0.000 1.085 19 I CA 1.544 62.866 61.300 0.035 0.000 1.347 19 I CB -0.379 37.640 38.000 0.031 0.000 1.044 19 I HN 0.575 nan 8.210 nan 0.000 0.408 20 C N 0.609 119.933 119.300 0.040 0.000 2.425 20 C HA -0.137 4.323 4.460 0.000 0.000 0.277 20 C C 2.615 177.609 174.990 0.006 0.000 1.280 20 C CA 0.740 59.771 59.018 0.021 0.000 1.744 20 C CB -1.511 26.238 27.740 0.015 0.000 1.989 20 C HN 0.547 nan 8.230 nan 0.000 0.491 21 N N 0.976 119.682 118.700 0.009 0.000 2.084 21 N HA -0.126 4.614 4.740 0.000 0.000 0.190 21 N C 1.651 177.164 175.510 0.005 0.000 1.030 21 N CA 1.348 54.399 53.050 0.002 0.000 0.849 21 N CB -0.496 37.996 38.487 0.008 0.000 1.012 21 N HN 0.630 nan 8.380 nan 0.000 0.423 22 E N 0.353 120.559 120.200 0.010 0.000 2.106 22 E HA -0.038 4.312 4.350 0.000 0.000 0.192 22 E C 1.990 178.594 176.600 0.006 0.000 0.984 22 E CA 0.503 56.908 56.400 0.008 0.000 0.806 22 E CB -0.053 29.654 29.700 0.011 0.000 0.750 22 E HN 0.292 nan 8.360 nan 0.000 0.458 23 L N 0.324 121.552 121.223 0.007 0.000 2.141 23 L HA -0.113 4.227 4.340 0.000 0.000 0.209 23 L C 2.502 179.373 176.870 0.002 0.000 1.094 23 L CA 0.759 55.601 54.840 0.005 0.000 0.763 23 L CB -0.360 41.702 42.059 0.006 0.000 0.908 23 L HN 0.137 nan 8.230 nan 0.000 0.437 24 A N -0.008 122.812 122.820 -0.000 0.000 1.898 24 A HA -0.204 4.117 4.320 0.000 0.000 0.216 24 A C 2.476 180.058 177.584 -0.002 0.000 1.181 24 A CA 1.395 53.431 52.037 -0.003 0.000 0.620 24 A CB -0.476 18.520 19.000 -0.007 0.000 0.819 24 A HN 0.292 nan 8.150 nan 0.000 0.442 25 R N -0.299 120.201 120.500 -0.001 0.000 2.062 25 R HA -0.079 4.261 4.340 0.000 0.000 0.231 25 R C 2.031 178.331 176.300 0.000 0.000 1.136 25 R CA 1.654 57.754 56.100 -0.001 0.000 0.948 25 R CB -0.471 29.830 30.300 0.001 0.000 0.845 25 R HN 0.523 nan 8.270 nan 0.000 0.430 26 I N 1.299 121.870 120.570 0.001 0.000 2.113 26 I HA -0.409 3.761 4.170 0.000 0.000 0.242 26 I C 2.713 178.831 176.117 0.000 0.000 1.057 26 I CA 1.722 63.022 61.300 0.001 0.000 1.314 26 I CB -0.302 37.699 38.000 0.002 0.000 1.022 26 I HN 0.287 nan 8.210 nan 0.000 0.408 27 K N 0.474 120.874 120.400 -0.000 0.000 2.032 27 K HA -0.253 4.067 4.320 0.000 0.000 0.209 27 K C 2.456 179.055 176.600 -0.001 0.000 1.048 27 K CA 1.812 58.098 56.287 -0.001 0.000 0.927 27 K CB -0.095 32.404 32.500 -0.001 0.000 0.712 27 K HN 0.036 nan 8.250 nan 0.000 0.441 28 K N 1.106 121.506 120.400 -0.002 0.000 2.059 28 K HA -0.148 4.172 4.320 0.000 0.000 0.212 28 K C 2.183 178.783 176.600 -0.001 0.000 1.050 28 K CA 1.660 57.946 56.287 -0.002 0.000 0.927 28 K CB -0.707 31.792 32.500 -0.002 0.000 0.714 28 K HN 0.294 nan 8.250 nan 0.000 0.447 29 L N -0.029 121.194 121.223 -0.001 0.000 1.961 29 L HA -0.102 4.239 4.340 0.000 0.000 0.210 29 L C 2.663 179.532 176.870 -0.000 0.000 1.072 29 L CA 1.882 56.722 54.840 -0.000 0.000 0.749 29 L CB -0.870 41.189 42.059 0.000 0.000 0.889 29 L HN 0.180 nan 8.230 nan 0.000 0.432 30 L N 0.390 121.613 121.223 -0.000 0.000 2.171 30 L HA -0.268 4.072 4.340 0.000 0.000 0.216 30 L C 2.466 179.335 176.870 -0.000 0.000 1.084 30 L CA 1.483 56.323 54.840 -0.000 0.000 0.771 30 L CB -1.051 41.008 42.059 0.000 0.000 0.890 30 L HN 0.462 nan 8.230 nan 0.000 0.437 31 G N -1.267 107.533 108.800 -0.001 0.000 2.492 31 G HA2 -0.014 3.947 3.960 0.000 0.000 0.214 31 G HA3 -0.014 3.947 3.960 0.000 0.000 0.214 31 G C 0.635 175.534 174.900 -0.001 0.000 1.147 31 G CA -0.130 44.969 45.100 -0.001 0.000 0.809 31 G HN 0.380 nan 8.290 nan 0.000 0.533 32 E N 0.000 120.200 120.200 -0.001 0.000 2.725 32 E HA 0.000 4.350 4.350 0.000 0.000 0.291 32 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 32 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 32 E HN 0.000 nan 8.360 nan 0.000 0.440