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 3ech_1_C DATA FIRST_RESID 30 DATA SEQUENCE RDYTEQLRRA ARRNAWDLYG EHFY 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 30 R HA 0.000 nan 4.340 nan 0.000 0.208 30 R C 0.000 176.322 176.300 0.036 0.000 0.893 30 R CA 0.000 56.113 56.100 0.021 0.000 0.921 30 R CB 0.000 30.312 30.300 0.021 0.000 0.687 31 D N -0.909 119.516 120.400 0.041 0.000 2.414 31 D HA -0.088 4.544 4.640 -0.015 0.000 0.251 31 D C 1.006 177.369 176.300 0.105 0.000 1.252 31 D CA -0.372 53.672 54.000 0.073 0.000 0.999 31 D CB 0.357 41.197 40.800 0.067 0.000 1.093 31 D HN -0.016 nan 8.370 nan 0.000 0.515 32 Y N -0.123 120.178 120.300 0.002 0.000 2.049 32 Y HA -0.251 4.290 4.550 -0.016 0.000 0.277 32 Y C 2.628 178.530 175.900 0.003 0.000 1.143 32 Y CA 3.389 61.490 58.100 0.002 0.000 1.115 32 Y CB -1.031 37.430 38.460 0.002 0.000 0.975 32 Y HN 0.585 nan 8.280 nan 0.000 0.487 33 T N -2.215 112.306 114.554 -0.055 0.000 2.867 33 T HA -0.163 4.179 4.350 -0.015 0.000 0.268 33 T C 1.644 176.276 174.700 -0.115 0.000 1.057 33 T CA 1.522 63.525 62.100 -0.163 0.000 1.136 33 T CB -0.554 68.290 68.868 -0.040 0.000 0.874 33 T HN 0.523 nan 8.240 nan 0.000 0.466 34 E N 1.277 121.448 120.200 -0.049 0.000 2.070 34 E HA -0.208 4.134 4.350 -0.015 0.000 0.197 34 E C 2.638 179.205 176.600 -0.056 0.000 1.004 34 E CA 1.743 58.122 56.400 -0.036 0.000 0.805 34 E CB -0.224 29.472 29.700 -0.007 0.000 0.744 34 E HN 0.671 nan 8.360 nan 0.000 0.451 35 Q N 0.155 119.915 119.800 -0.067 0.000 2.079 35 Q HA -0.124 4.207 4.340 -0.015 0.000 0.200 35 Q C 2.435 178.370 176.000 -0.108 0.000 0.974 35 Q CA 0.938 56.701 55.803 -0.067 0.000 0.840 35 Q CB -0.081 28.631 28.738 -0.043 0.000 0.898 35 Q HN 0.337 nan 8.270 nan 0.000 0.430 36 L N 0.221 121.325 121.223 -0.199 0.000 2.046 36 L HA -0.200 4.132 4.340 -0.015 0.000 0.208 36 L C 2.546 179.341 176.870 -0.125 0.000 1.077 36 L CA 1.252 55.967 54.840 -0.208 0.000 0.747 36 L CB -0.514 41.334 42.059 -0.351 0.000 0.896 36 L HN 0.208 nan 8.230 nan 0.000 0.432 37 R N -0.015 120.422 120.500 -0.106 0.000 2.083 37 R HA -0.163 4.168 4.340 -0.015 0.000 0.237 37 R C 2.489 178.761 176.300 -0.047 0.000 1.137 37 R CA 1.464 57.525 56.100 -0.066 0.000 0.951 37 R CB -0.290 29.980 30.300 -0.050 0.000 0.851 37 R HN 0.350 nan 8.270 nan 0.000 0.434 38 R N 0.131 120.606 120.500 -0.042 0.000 2.073 38 R HA -0.094 4.237 4.340 -0.015 0.000 0.234 38 R C 2.378 178.664 176.300 -0.022 0.000 1.134 38 R CA 1.497 57.582 56.100 -0.025 0.000 0.952 38 R CB -0.390 29.898 30.300 -0.019 0.000 0.850 38 R HN 0.220 nan 8.270 nan 0.000 0.433 39 A N 1.039 123.839 122.820 -0.033 0.000 1.902 39 A HA -0.115 4.196 4.320 -0.015 0.000 0.217 39 A C 2.338 179.906 177.584 -0.027 0.000 1.181 39 A CA 1.726 53.747 52.037 -0.027 0.000 0.623 39 A CB -0.656 18.322 19.000 -0.036 0.000 0.818 39 A HN 0.419 nan 8.150 nan 0.000 0.443 40 A N -0.273 122.522 122.820 -0.042 0.000 1.898 40 A HA -0.104 4.208 4.320 -0.015 0.000 0.216 40 A C 2.166 179.727 177.584 -0.040 0.000 1.181 40 A CA 1.988 53.998 52.037 -0.046 0.000 0.620 40 A CB -0.425 18.542 19.000 -0.056 0.000 0.819 40 A HN 0.480 nan 8.150 nan 0.000 0.442 41 R N 0.212 120.694 120.500 -0.030 0.000 2.081 41 R HA -0.119 4.212 4.340 -0.015 0.000 0.235 41 R C 2.265 178.564 176.300 -0.002 0.000 1.131 41 R CA 2.032 58.119 56.100 -0.022 0.000 0.960 41 R CB -0.550 29.743 30.300 -0.013 0.000 0.856 41 R HN 0.534 nan 8.270 nan 0.000 0.436 42 R N -0.202 120.305 120.500 0.012 0.000 2.096 42 R HA -0.047 4.284 4.340 -0.015 0.000 0.235 42 R C 0.584 176.922 176.300 0.064 0.000 1.127 42 R CA 1.737 57.862 56.100 0.042 0.000 0.968 42 R CB -0.129 30.190 30.300 0.031 0.000 0.861 42 R HN 0.244 nan 8.270 nan 0.000 0.440 43 N N 0.164 118.883 118.700 0.031 0.000 2.268 43 N HA 0.073 4.804 4.740 -0.015 0.000 0.204 43 N C 0.738 176.262 175.510 0.023 0.000 1.124 43 N CA 0.569 53.643 53.050 0.040 0.000 0.838 43 N CB 0.900 39.390 38.487 0.006 0.000 0.994 43 N HN 0.266 nan 8.380 nan 0.000 0.489 44 A N 0.005 122.813 122.820 -0.020 0.000 1.917 44 A HA -0.156 4.155 4.320 -0.015 0.000 0.219 44 A C 1.838 179.379 177.584 -0.072 0.000 1.182 44 A CA 1.159 53.126 52.037 -0.117 0.000 0.633 44 A CB -0.834 18.037 19.000 -0.214 0.000 0.819 44 A HN 0.420 nan 8.150 nan 0.000 0.448 45 W N -0.508 120.865 121.300 0.122 0.000 2.388 45 W HA -0.042 4.616 4.660 -0.004 0.000 0.294 45 W C 1.988 178.563 176.519 0.094 0.000 1.212 45 W CA 1.003 58.424 57.345 0.127 0.000 1.271 45 W CB -0.357 29.148 29.460 0.074 0.000 1.126 45 W HN 0.488 nan 8.180 nan 0.000 0.535 46 D N 0.181 120.732 120.400 0.252 0.000 2.144 46 D HA -0.161 4.470 4.640 -0.015 0.000 0.200 46 D C 2.061 178.404 176.300 0.072 0.000 0.978 46 D CA 1.281 55.362 54.000 0.136 0.000 0.833 46 D CB -0.207 40.639 40.800 0.077 0.000 0.961 46 D HN 0.042 nan 8.370 nan 0.000 0.470 47 L N -0.686 120.546 121.223 0.015 0.000 2.056 47 L HA -0.157 4.174 4.340 -0.015 0.000 0.207 47 L C 1.993 178.833 176.870 -0.050 0.000 1.078 47 L CA 0.855 55.661 54.840 -0.056 0.000 0.749 47 L CB -0.403 41.549 42.059 -0.178 0.000 0.901 47 L HN 0.183 nan 8.230 nan 0.000 0.433 48 Y N -0.277 120.062 120.300 0.065 0.000 2.373 48 Y HA -0.074 4.463 4.550 -0.023 0.000 0.293 48 Y C 2.465 178.419 175.900 0.091 0.000 1.129 48 Y CA 1.020 59.155 58.100 0.057 0.000 1.226 48 Y CB -0.888 37.562 38.460 -0.016 0.000 1.000 48 Y HN 0.091 nan 8.280 nan 0.000 0.549 49 G N -0.640 108.303 108.800 0.239 0.000 2.448 49 G HA2 -0.114 3.837 3.960 -0.015 0.000 0.218 49 G HA3 -0.114 3.837 3.960 -0.015 0.000 0.218 49 G C 0.097 175.054 174.900 0.095 0.000 1.135 49 G CA 0.356 45.560 45.100 0.173 0.000 0.784 49 G HN 0.338 nan 8.290 nan 0.000 0.543 50 E N -0.758 119.477 120.200 0.058 0.000 2.294 50 E HA 0.403 4.744 4.350 -0.015 0.000 0.272 50 E C -1.722 174.836 176.600 -0.069 0.000 0.896 50 E CA -0.690 55.693 56.400 -0.028 0.000 0.802 50 E CB 1.303 30.954 29.700 -0.082 0.000 1.267 50 E HN 0.165 nan 8.360 nan 0.000 0.406 51 H N 3.303 122.256 119.070 -0.194 0.000 2.990 51 H HA 0.240 4.793 4.556 -0.006 0.000 0.336 51 H C -0.321 174.806 175.328 -0.335 0.000 1.306 51 H CA -0.617 55.272 56.048 -0.265 0.000 1.118 51 H CB 0.962 30.666 29.762 -0.097 0.000 1.856 51 H HN 0.517 nan 8.280 nan 0.000 0.538 52 F N 0.157 120.199 119.950 0.153 0.000 2.456 52 F HA 0.011 4.525 4.527 -0.022 0.000 0.298 52 F C 0.770 176.650 175.800 0.134 0.000 1.104 52 F CA 0.168 58.208 58.000 0.066 0.000 1.435 52 F CB -0.212 38.757 39.000 -0.051 0.000 1.078 52 F HN 0.324 nan 8.300 nan 0.000 0.546 53 Y N 0.000 120.503 120.300 0.338 0.000 2.660 53 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 53 Y CA 0.000 58.162 58.100 0.103 0.000 1.940 53 Y CB 0.000 38.402 38.460 -0.097 0.000 1.050 53 Y HN 0.000 nan 8.280 nan 0.000 0.758