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 2e76_1_F DATA FIRST_RESID 1 DATA SEQUENCE MTEEMLYAAL LSFGLIFVGW GLGVLLLKIQ GA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 T N -0.189 114.351 114.554 -0.023 0.000 3.209 2 T HA 0.399 4.750 4.350 0.000 0.000 0.295 2 T C 0.344 175.042 174.700 -0.003 0.000 0.977 2 T CA 0.226 62.322 62.100 -0.007 0.000 0.922 2 T CB 0.325 69.195 68.868 0.003 0.000 1.152 2 T HN 0.500 nan 8.240 nan 0.000 0.527 3 E N 0.031 120.211 120.200 -0.033 0.000 2.630 3 E HA 0.226 4.576 4.350 0.000 0.000 0.218 3 E C 1.217 177.734 176.600 -0.137 0.000 0.977 3 E CA -0.007 56.374 56.400 -0.033 0.000 1.038 3 E CB 0.680 30.362 29.700 -0.029 0.000 1.051 3 E HN 0.481 nan 8.360 nan 0.000 0.487 4 E N 0.616 120.750 120.200 -0.110 0.000 2.190 4 E HA -0.042 4.308 4.350 0.000 0.000 0.191 4 E C 1.962 178.558 176.600 -0.007 0.000 0.978 4 E CA 0.390 56.719 56.400 -0.119 0.000 0.839 4 E CB 0.302 29.954 29.700 -0.079 0.000 0.787 4 E HN 0.192 nan 8.360 nan 0.000 0.473 5 M N 0.223 119.834 119.600 0.018 0.000 2.102 5 M HA -0.131 4.349 4.480 0.000 0.000 0.259 5 M C 1.813 178.169 176.300 0.094 0.000 1.083 5 M CA 0.935 56.266 55.300 0.051 0.000 1.141 5 M CB -0.163 32.459 32.600 0.038 0.000 1.318 5 M HN 0.119 nan 8.290 nan 0.000 0.421 6 L N 0.678 121.961 121.223 0.100 0.000 2.113 6 L HA -0.348 3.992 4.340 0.000 0.000 0.237 6 L C 2.588 179.596 176.870 0.230 0.000 1.113 6 L CA 2.458 57.387 54.840 0.149 0.000 0.837 6 L CB -2.012 40.148 42.059 0.168 0.000 0.929 6 L HN 0.468 nan 8.230 nan 0.000 0.449 7 Y N -0.748 119.565 120.300 0.022 0.000 2.256 7 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 7 Y C 2.386 178.311 175.900 0.040 0.000 1.155 7 Y CA 1.083 59.200 58.100 0.027 0.000 1.203 7 Y CB -0.887 37.588 38.460 0.024 0.000 0.980 7 Y HN 0.290 nan 8.280 nan 0.000 0.530 8 A N -0.388 122.562 122.820 0.217 0.000 1.843 8 A HA 0.137 4.457 4.320 0.000 0.000 0.213 8 A C 2.467 180.130 177.584 0.131 0.000 1.239 8 A CA 1.353 53.480 52.037 0.151 0.000 0.606 8 A CB -1.441 17.624 19.000 0.110 0.000 0.903 8 A HN 0.324 nan 8.150 nan 0.000 0.455 9 A N 0.115 123.008 122.820 0.122 0.000 2.223 9 A HA -0.339 3.981 4.320 0.000 0.000 0.247 9 A C 1.972 179.658 177.584 0.169 0.000 2.041 9 A CA 2.343 54.461 52.037 0.135 0.000 0.965 9 A CB -1.447 17.618 19.000 0.109 0.000 0.749 9 A HN 0.876 nan 8.150 nan 0.000 0.510 10 L N -1.832 119.457 121.223 0.110 0.000 2.318 10 L HA -0.325 4.015 4.340 0.000 0.000 0.240 10 L C 2.434 179.378 176.870 0.124 0.000 1.135 10 L CA 3.145 58.025 54.840 0.067 0.000 0.850 10 L CB -1.560 40.511 42.059 0.021 0.000 0.970 10 L HN 0.623 nan 8.230 nan 0.000 0.442 11 L N -1.464 119.829 121.223 0.116 0.000 2.307 11 L HA 0.025 4.365 4.340 0.000 0.000 0.211 11 L C 2.464 179.434 176.870 0.166 0.000 1.099 11 L CA 1.035 55.953 54.840 0.129 0.000 0.816 11 L CB -0.967 41.141 42.059 0.082 0.000 0.952 11 L HN 0.261 nan 8.230 nan 0.000 0.455 12 S N 0.631 116.422 115.700 0.151 0.000 2.392 12 S HA -0.340 4.130 4.470 0.000 0.000 0.225 12 S C 1.969 176.667 174.600 0.164 0.000 1.041 12 S CA 1.717 59.991 58.200 0.124 0.000 1.100 12 S CB -1.395 61.865 63.200 0.099 0.000 1.029 12 S HN 0.341 nan 8.310 nan 0.000 0.424 13 F N 2.923 122.927 119.950 0.090 0.000 2.024 13 F HA -0.187 4.340 4.527 0.000 0.000 0.296 13 F C 2.739 178.714 175.800 0.291 0.000 1.137 13 F CA 1.825 59.921 58.000 0.159 0.000 1.200 13 F CB -1.043 38.055 39.000 0.163 0.000 0.954 13 F HN 0.336 nan 8.300 nan 0.000 0.497 14 G N -0.218 109.006 108.800 0.707 0.000 2.442 14 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 14 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 14 G C 1.536 176.754 174.900 0.530 0.000 1.141 14 G CA 1.074 46.538 45.100 0.606 0.000 0.763 14 G HN 0.416 nan 8.290 nan 0.000 0.554 15 L N -0.188 121.225 121.223 0.317 0.000 2.313 15 L HA 0.226 4.566 4.340 0.000 0.000 0.214 15 L C 2.602 179.582 176.870 0.184 0.000 1.119 15 L CA 0.030 54.993 54.840 0.206 0.000 0.809 15 L CB -0.095 42.043 42.059 0.131 0.000 0.933 15 L HN 0.184 nan 8.230 nan 0.000 0.449 16 I N -0.719 119.927 120.570 0.127 0.000 2.044 16 I HA -0.409 3.761 4.170 0.000 0.000 0.234 16 I C 2.097 178.234 176.117 0.033 0.000 1.031 16 I CA 1.973 63.236 61.300 -0.062 0.000 1.305 16 I CB -0.384 37.402 38.000 -0.358 0.000 1.026 16 I HN 0.050 nan 8.210 nan 0.000 0.392 17 F N 0.007 120.114 119.950 0.262 0.000 2.133 17 F HA -0.442 4.085 4.527 0.000 0.000 0.285 17 F C 2.458 178.397 175.800 0.231 0.000 1.111 17 F CA 2.180 60.391 58.000 0.352 0.000 1.310 17 F CB -1.531 37.626 39.000 0.262 0.000 0.921 17 F HN -0.059 nan 8.300 nan 0.000 0.517 18 V N 0.172 120.323 119.914 0.395 0.000 2.250 18 V HA -0.348 3.772 4.120 0.000 0.000 0.250 18 V C 2.610 178.811 176.094 0.179 0.000 1.060 18 V CA 2.213 64.642 62.300 0.215 0.000 1.030 18 V CB -1.699 30.216 31.823 0.154 0.000 0.643 18 V HN 0.607 nan 8.190 nan 0.000 0.445 19 G N -1.288 107.615 108.800 0.173 0.000 2.421 19 G HA2 -0.309 3.651 3.960 0.000 0.000 0.216 19 G HA3 -0.309 3.651 3.960 0.000 0.000 0.216 19 G C 1.232 176.251 174.900 0.198 0.000 1.171 19 G CA 0.877 46.058 45.100 0.135 0.000 0.775 19 G HN 0.526 nan 8.290 nan 0.000 0.543 20 W N 1.907 123.204 121.300 -0.005 0.000 2.284 20 W HA -0.201 4.459 4.660 0.000 0.000 0.337 20 W C 2.470 179.005 176.519 0.026 0.000 1.322 20 W CA 2.390 59.732 57.345 -0.006 0.000 1.245 20 W CB -1.046 28.406 29.460 -0.013 0.000 1.141 20 W HN 0.150 nan 8.180 nan 0.000 0.465 21 G N 1.283 110.169 108.800 0.142 0.000 2.480 21 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 21 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 21 G C 1.511 176.425 174.900 0.023 0.000 1.200 21 G CA 1.505 46.555 45.100 -0.084 0.000 0.782 21 G HN 0.391 nan 8.290 nan 0.000 0.554 22 L N 1.755 123.020 121.223 0.070 0.000 2.021 22 L HA -0.065 4.275 4.340 0.000 0.000 0.215 22 L C 2.533 179.443 176.870 0.067 0.000 1.074 22 L CA 3.036 57.911 54.840 0.058 0.000 0.760 22 L CB -1.507 40.589 42.059 0.062 0.000 0.889 22 L HN 0.262 nan 8.230 nan 0.000 0.433 23 G N -0.550 108.313 108.800 0.105 0.000 2.404 23 G HA2 -0.146 3.814 3.960 0.000 0.000 0.214 23 G HA3 -0.146 3.814 3.960 0.000 0.000 0.214 23 G C 1.691 176.646 174.900 0.090 0.000 1.189 23 G CA 1.400 46.557 45.100 0.095 0.000 0.789 23 G HN 0.336 nan 8.290 nan 0.000 0.533 24 V N 1.138 121.131 119.914 0.131 0.000 2.265 24 V HA -0.351 3.769 4.120 0.000 0.000 0.260 24 V C 2.820 178.934 176.094 0.034 0.000 1.084 24 V CA 2.318 64.670 62.300 0.088 0.000 1.086 24 V CB -0.884 30.962 31.823 0.039 0.000 0.704 24 V HN 0.352 nan 8.190 nan 0.000 0.457 25 L N -1.235 119.996 121.223 0.015 0.000 2.013 25 L HA -0.198 4.142 4.340 0.000 0.000 0.212 25 L C 2.381 179.260 176.870 0.014 0.000 1.073 25 L CA 1.548 56.391 54.840 0.004 0.000 0.753 25 L CB -0.441 41.617 42.059 -0.001 0.000 0.890 25 L HN 0.279 nan 8.230 nan 0.000 0.432 26 L N -0.673 120.565 121.223 0.025 0.000 2.197 26 L HA -0.295 4.045 4.340 0.000 0.000 0.215 26 L C 2.282 179.164 176.870 0.021 0.000 1.095 26 L CA 1.793 56.647 54.840 0.023 0.000 0.764 26 L CB -1.009 41.067 42.059 0.029 0.000 0.897 26 L HN 0.386 nan 8.230 nan 0.000 0.436 27 L N -1.128 120.110 121.223 0.025 0.000 2.121 27 L HA -0.150 4.190 4.340 0.000 0.000 0.200 27 L C 2.445 179.327 176.870 0.020 0.000 1.077 27 L CA 0.606 55.462 54.840 0.028 0.000 0.766 27 L CB -0.083 42.000 42.059 0.040 0.000 0.931 27 L HN 0.140 nan 8.230 nan 0.000 0.452 28 K N 0.169 120.579 120.400 0.016 0.000 2.005 28 K HA -0.323 3.997 4.320 0.000 0.000 0.229 28 K C 1.723 178.328 176.600 0.008 0.000 1.050 28 K CA 2.334 58.627 56.287 0.009 0.000 0.994 28 K CB -0.827 31.674 32.500 0.003 0.000 0.736 28 K HN 0.216 nan 8.250 nan 0.000 0.448 29 I N 1.941 122.515 120.570 0.007 0.000 3.018 29 I HA -0.265 3.905 4.170 0.000 0.000 0.277 29 I C 1.441 177.562 176.117 0.008 0.000 1.293 29 I CA 1.626 62.930 61.300 0.007 0.000 1.427 29 I CB -1.003 37.001 38.000 0.006 0.000 1.091 29 I HN 0.412 nan 8.210 nan 0.000 0.500 30 Q N -0.482 119.324 119.800 0.010 0.000 2.279 30 Q HA 0.383 4.723 4.340 0.000 0.000 0.261 30 Q C 0.936 176.942 176.000 0.009 0.000 0.796 30 Q CA 0.330 56.139 55.803 0.009 0.000 0.971 30 Q CB -0.040 28.705 28.738 0.011 0.000 1.179 30 Q HN 0.326 nan 8.270 nan 0.000 0.505 31 G N 1.480 110.286 108.800 0.010 0.000 2.905 31 G HA2 0.077 4.037 3.960 0.000 0.000 0.245 31 G HA3 0.077 4.037 3.960 0.000 0.000 0.245 31 G C 0.108 175.015 174.900 0.012 0.000 1.004 31 G CA -0.180 44.926 45.100 0.010 0.000 1.089 31 G HN 0.759 nan 8.290 nan 0.000 0.456 32 A N 0.000 122.829 122.820 0.015 0.000 0.000 32 A HA 0.000 4.320 4.320 0.000 0.000 0.000 32 A CA 0.000 52.046 52.037 0.015 0.000 0.000 32 A CB 0.000 19.012 19.000 0.020 0.000 0.000 32 A HN 0.000 nan 8.150 nan 0.000 0.000