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 1fu2_1_G DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.824 174.900 -0.126 0.000 0.946 1 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 2 I N 0.333 120.733 120.570 -0.282 0.000 2.286 2 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 2 I C 2.197 178.193 176.117 -0.201 0.000 1.115 2 I CA 2.229 63.285 61.300 -0.407 0.000 1.392 2 I CB 0.134 37.752 38.000 -0.636 0.000 1.065 2 I HN 0.350 nan 8.210 nan 0.000 0.418 3 V N -2.452 117.376 119.914 -0.143 0.000 3.649 3 V HA 0.121 4.241 4.120 -0.000 0.000 0.275 3 V C 1.715 177.774 176.094 -0.057 0.000 1.281 3 V CA 0.609 62.857 62.300 -0.086 0.000 1.143 3 V CB -0.484 31.297 31.823 -0.071 0.000 0.892 3 V HN 0.381 nan 8.190 nan 0.000 0.441 4 E N 1.164 121.330 120.200 -0.056 0.000 2.162 4 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 4 E C 2.104 178.692 176.600 -0.021 0.000 0.953 4 E CA 1.035 57.416 56.400 -0.032 0.000 0.849 4 E CB 0.019 29.703 29.700 -0.026 0.000 0.810 4 E HN 0.651 nan 8.360 nan 0.000 0.470 5 Q N 0.502 120.290 119.800 -0.021 0.000 2.200 5 Q HA 0.010 4.350 4.340 -0.000 0.000 0.197 5 Q C 1.845 177.844 176.000 -0.001 0.000 0.953 5 Q CA 1.382 57.183 55.803 -0.003 0.000 0.851 5 Q CB -0.648 28.098 28.738 0.014 0.000 0.938 5 Q HN 0.167 nan 8.270 nan 0.000 0.488 6 c N 0.121 118.715 118.600 -0.010 0.000 2.449 6 c HA 0.068 4.638 4.570 -0.000 0.000 0.283 6 c C 2.160 176.246 174.090 -0.007 0.000 1.453 6 c CA 0.500 56.828 56.329 -0.003 0.000 1.779 6 c CB -1.293 41.211 42.510 -0.010 0.000 1.779 6 c HN 0.739 nan 8.230 nan 0.000 0.546 7 C N -0.605 118.688 119.300 -0.013 0.000 2.487 7 C HA 0.027 4.487 4.460 -0.000 0.000 0.311 7 C C 2.803 177.790 174.990 -0.006 0.000 1.367 7 C CA 1.183 60.194 59.018 -0.011 0.000 1.865 7 C CB -1.340 26.389 27.740 -0.018 0.000 2.277 7 C HN 0.724 nan 8.230 nan 0.000 0.521 8 T N -2.202 112.348 114.554 -0.006 0.000 3.067 8 T HA 0.078 4.428 4.350 -0.000 0.000 0.257 8 T C 0.633 175.333 174.700 0.001 0.000 1.105 8 T CA 0.733 62.832 62.100 -0.003 0.000 1.104 8 T CB 0.059 68.925 68.868 -0.003 0.000 0.925 8 T HN 0.292 nan 8.240 nan 0.000 0.498 9 S N 0.280 115.982 115.700 0.003 0.000 2.599 9 S HA 0.689 5.159 4.470 -0.000 0.000 0.287 9 S C -0.775 173.831 174.600 0.009 0.000 1.105 9 S CA -1.121 57.083 58.200 0.007 0.000 0.899 9 S CB 1.251 64.457 63.200 0.010 0.000 1.100 9 S HN 0.520 nan 8.310 nan 0.000 0.482 10 I N 1.208 121.786 120.570 0.013 0.000 2.713 10 I HA 0.698 4.868 4.170 -0.000 0.000 0.300 10 I C -0.609 175.523 176.117 0.025 0.000 1.009 10 I CA -0.182 61.128 61.300 0.016 0.000 1.305 10 I CB 0.858 38.868 38.000 0.016 0.000 1.430 10 I HN 0.558 nan 8.210 nan 0.000 0.546 11 c N 3.209 121.827 118.600 0.031 0.000 2.493 11 c HA 0.685 5.254 4.570 -0.000 0.000 0.326 11 c C -0.012 174.109 174.090 0.051 0.000 1.200 11 c CA -0.447 55.909 56.329 0.046 0.000 1.739 11 c CB 1.378 43.921 42.510 0.055 0.000 2.300 11 c HN 0.857 nan 8.230 nan 0.000 0.500 12 S N 1.537 117.276 115.700 0.065 0.000 2.475 12 S HA 0.228 4.698 4.470 -0.000 0.000 0.281 12 S C 0.936 175.599 174.600 0.106 0.000 1.198 12 S CA -0.537 57.710 58.200 0.079 0.000 1.063 12 S CB 0.876 64.123 63.200 0.078 0.000 0.972 12 S HN 0.772 nan 8.310 nan 0.000 0.486 13 L N 3.043 124.323 121.223 0.094 0.000 2.468 13 L HA -0.223 4.117 4.340 -0.000 0.000 0.225 13 L C 1.221 178.130 176.870 0.065 0.000 1.139 13 L CA 1.655 56.536 54.840 0.067 0.000 0.792 13 L CB -0.237 41.849 42.059 0.045 0.000 0.916 13 L HN 0.772 nan 8.230 nan 0.000 0.446 14 Y N -0.315 119.993 120.300 0.013 0.000 2.231 14 Y HA -0.148 4.402 4.550 0.000 0.000 0.294 14 Y C 2.610 178.514 175.900 0.006 0.000 1.120 14 Y CA 1.474 59.578 58.100 0.007 0.000 1.141 14 Y CB 0.032 38.494 38.460 0.003 0.000 1.022 14 Y HN 0.220 nan 8.280 nan 0.000 0.523 15 Q N 0.013 119.925 119.800 0.186 0.000 2.364 15 Q HA -0.139 4.201 4.340 -0.000 0.000 0.207 15 Q C 1.987 178.040 176.000 0.089 0.000 0.970 15 Q CA 0.982 56.854 55.803 0.116 0.000 0.888 15 Q CB -0.146 28.657 28.738 0.109 0.000 0.951 15 Q HN 0.531 nan 8.270 nan 0.000 0.469 16 L N 0.546 121.820 121.223 0.085 0.000 2.187 16 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 16 L C 2.240 179.141 176.870 0.050 0.000 1.100 16 L CA 1.073 55.964 54.840 0.085 0.000 0.765 16 L CB -0.336 41.752 42.059 0.049 0.000 0.904 16 L HN 0.291 nan 8.230 nan 0.000 0.437 17 E N 0.167 120.362 120.200 -0.009 0.000 2.478 17 E HA -0.152 4.197 4.350 -0.000 0.000 0.198 17 E C 1.686 178.234 176.600 -0.086 0.000 1.046 17 E CA 0.148 56.521 56.400 -0.046 0.000 0.870 17 E CB 0.161 29.812 29.700 -0.081 0.000 0.818 17 E HN 0.456 nan 8.360 nan 0.000 0.527 18 N N -0.086 118.529 118.700 -0.143 0.000 2.223 18 N HA -0.160 4.580 4.740 -0.000 0.000 0.185 18 N C 0.192 175.342 175.510 -0.600 0.000 1.016 18 N CA 1.064 53.868 53.050 -0.410 0.000 0.863 18 N CB 0.047 38.172 38.487 -0.602 0.000 0.983 18 N HN 0.325 nan 8.380 nan 0.000 0.429 19 Y N -0.621 119.681 120.300 0.002 0.000 2.720 19 Y HA 0.293 4.843 4.550 -0.000 0.000 0.268 19 Y C 0.690 176.588 175.900 -0.004 0.000 1.142 19 Y CA -0.930 57.170 58.100 0.000 0.000 1.193 19 Y CB -0.137 38.324 38.460 0.002 0.000 1.176 19 Y HN -0.112 nan 8.280 nan 0.000 0.542 20 C N 1.172 120.506 119.300 0.056 0.000 2.563 20 C HA 0.092 4.552 4.460 -0.000 0.000 0.358 20 C C 1.402 176.408 174.990 0.027 0.000 1.336 20 C CA -0.417 58.620 59.018 0.033 0.000 2.454 20 C CB 0.129 27.867 27.740 -0.004 0.000 2.448 20 C HN 0.596 nan 8.230 nan 0.000 0.670 21 N N 0.000 118.710 118.700 0.017 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.058 53.050 0.013 0.000 0.885 21 N CB 0.000 38.492 38.487 0.008 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667