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 1hit_1_A 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 3.935 3.960 -0.042 0.000 0.244 1 G C 0.000 174.877 174.900 -0.038 0.000 0.946 1 G CA 0.000 45.076 45.100 -0.041 0.000 0.502 2 I N -3.437 117.078 120.570 -0.091 0.000 4.035 2 I HA 0.270 4.460 4.170 0.035 0.000 0.321 2 I C -0.285 175.843 176.117 0.018 0.000 1.289 2 I CA 0.716 61.976 61.300 -0.067 0.000 1.236 2 I CB 1.342 39.129 38.000 -0.355 0.000 1.076 2 I HN -0.108 8.019 8.210 -0.139 0.000 0.418 3 V N 1.790 121.681 119.914 -0.038 0.000 2.795 3 V HA -0.020 4.165 4.120 0.109 0.000 0.243 3 V C 0.851 176.964 176.094 0.031 0.000 1.069 3 V CA 2.449 64.767 62.300 0.029 0.000 1.089 3 V CB -0.406 31.408 31.823 -0.014 0.000 0.756 3 V HN -0.219 7.918 8.190 -0.088 0.000 0.471 4 E N -0.571 119.634 120.200 0.007 0.000 2.208 4 E HA -0.156 4.201 4.350 0.013 0.000 0.193 4 E C 1.604 178.217 176.600 0.022 0.000 0.988 4 E CA 2.228 58.634 56.400 0.010 0.000 0.828 4 E CB -0.482 29.217 29.700 -0.002 0.000 0.763 4 E HN -0.057 8.294 8.360 -0.014 0.000 0.478 5 Q N -0.156 119.663 119.800 0.032 0.000 1.985 5 Q HA -0.298 4.061 4.340 0.031 0.000 0.207 5 Q C 1.698 177.725 176.000 0.045 0.000 0.996 5 Q CA 3.452 59.281 55.803 0.043 0.000 0.851 5 Q CB -0.653 28.126 28.738 0.068 0.000 0.921 5 Q HN 0.416 8.651 8.270 0.028 0.052 0.418 6 c N -4.086 114.550 118.600 0.060 0.000 2.413 6 c HA -0.161 4.436 4.570 0.046 0.000 0.292 6 c C 1.698 175.809 174.090 0.035 0.000 1.435 6 c CA 2.112 58.472 56.329 0.051 0.000 1.791 6 c CB -2.302 40.246 42.510 0.064 0.000 1.784 6 c HN 0.286 8.564 8.230 0.080 0.000 0.548 7 C N -1.250 118.069 119.300 0.030 0.000 2.563 7 C HA 0.171 4.643 4.460 0.020 0.000 0.346 7 C C 1.266 176.266 174.990 0.017 0.000 1.334 7 C CA 1.673 60.704 59.018 0.021 0.000 1.938 7 C CB -0.062 27.689 27.740 0.019 0.000 2.445 7 C HN -0.028 8.016 8.230 0.033 0.206 0.541 8 T N 1.181 115.746 114.554 0.017 0.000 2.851 8 T HA -0.043 4.314 4.350 0.011 0.000 0.262 8 T C 0.159 174.868 174.700 0.014 0.000 1.043 8 T CA 2.334 64.442 62.100 0.013 0.000 1.140 8 T CB 0.620 69.495 68.868 0.012 0.000 0.872 8 T HN 0.099 8.351 8.240 0.020 0.000 0.446 9 S N -0.322 115.389 115.700 0.018 0.000 2.921 9 S HA 0.276 4.755 4.470 0.014 0.000 0.315 9 S C -1.514 173.098 174.600 0.021 0.000 1.087 9 S CA -1.075 57.135 58.200 0.018 0.000 0.877 9 S CB 2.406 65.617 63.200 0.018 0.000 1.340 9 S HN -0.182 8.141 8.310 0.021 0.000 0.622 10 I N -0.387 120.195 120.570 0.021 0.000 2.577 10 I HA 0.140 4.324 4.170 0.022 0.000 0.305 10 I C 0.486 176.620 176.117 0.028 0.000 0.986 10 I CA -1.413 59.900 61.300 0.022 0.000 1.189 10 I CB 0.492 38.502 38.000 0.017 0.000 1.355 10 I HN 0.000 8.221 8.210 0.019 0.000 0.476 11 c N 2.887 121.506 118.600 0.032 0.000 3.205 11 c HA 0.540 5.135 4.570 0.042 0.000 0.372 11 c C -1.147 172.964 174.090 0.034 0.000 1.892 11 c CA -1.890 54.463 56.329 0.041 0.000 1.516 11 c CB 3.067 45.612 42.510 0.059 0.000 2.371 11 c HN 0.202 8.449 8.230 0.029 0.000 0.468 12 S N 0.015 115.739 115.700 0.041 0.000 2.718 12 S HA 0.233 4.721 4.470 0.031 0.000 0.292 12 S C 0.158 174.775 174.600 0.028 0.000 1.125 12 S CA -0.173 58.050 58.200 0.039 0.000 1.013 12 S CB 1.321 64.554 63.200 0.055 0.000 1.192 12 S HN 0.118 8.459 8.310 0.052 0.000 0.535 13 L N -2.609 118.634 121.223 0.035 0.000 2.769 13 L HA 0.241 4.566 4.340 -0.024 0.000 0.240 13 L C -0.789 176.071 176.870 -0.016 0.000 1.163 13 L CA 0.439 55.279 54.840 -0.000 0.000 0.962 13 L CB -0.460 41.600 42.059 0.002 0.000 1.258 13 L HN 0.287 8.550 8.230 0.055 0.000 0.513 14 Y N 0.729 120.971 120.300 -0.096 0.000 2.506 14 Y HA -0.003 4.611 4.550 -0.116 -0.133 0.287 14 Y C 1.111 176.867 175.900 -0.239 0.000 1.147 14 Y CA 1.370 59.395 58.100 -0.124 0.000 1.241 14 Y CB 2.735 41.149 38.460 -0.076 0.000 1.279 14 Y HN -0.513 7.764 8.280 0.120 0.075 0.527 15 Q N -1.100 118.710 119.800 0.017 0.000 1.906 15 Q HA -0.439 3.807 4.340 -0.156 0.000 0.221 15 Q C 2.336 177.589 176.000 -1.244 0.000 1.021 15 Q CA 3.384 58.997 55.803 -0.316 0.000 0.880 15 Q CB -0.219 28.535 28.738 0.026 0.000 0.966 15 Q HN -0.643 7.696 8.270 0.116 0.000 0.418 16 L N -2.914 117.866 121.223 -0.739 0.000 2.349 16 L HA -0.270 3.588 4.340 -0.802 0.000 0.220 16 L C 2.294 178.901 176.870 -0.439 0.000 1.130 16 L CA 2.783 57.282 54.840 -0.568 0.000 0.791 16 L CB -0.495 41.511 42.059 -0.088 0.000 0.918 16 L HN 0.067 8.116 8.230 -0.302 0.000 0.444 17 E N -0.946 118.994 120.200 -0.434 0.000 2.409 17 E HA -0.268 3.940 4.350 -0.237 0.000 0.198 17 E C 0.221 176.613 176.600 -0.347 0.000 1.024 17 E CA 2.239 58.431 56.400 -0.346 0.000 0.861 17 E CB -0.446 29.012 29.700 -0.402 0.000 0.788 17 E HN -0.438 7.488 8.360 -0.443 0.168 0.521 18 N N -2.574 115.863 118.700 -0.438 0.000 2.184 18 N HA 0.055 4.711 4.740 -0.140 0.000 0.206 18 N C -0.680 174.860 175.510 0.049 0.000 1.151 18 N CA -0.210 52.715 53.050 -0.208 0.000 0.878 18 N CB 1.498 39.903 38.487 -0.137 0.000 1.014 18 N HN -0.172 7.605 8.380 -0.691 0.188 0.512 19 Y N -1.384 118.903 120.300 -0.021 0.000 2.774 19 Y HA 0.170 4.719 4.550 -0.002 0.000 0.305 19 Y C -0.465 175.427 175.900 -0.013 0.000 1.067 19 Y CA -2.207 55.888 58.100 -0.008 0.000 1.304 19 Y CB -1.339 37.122 38.460 0.002 0.000 1.209 19 Y HN -0.244 7.632 8.280 -0.308 0.220 0.543 20 C N -3.342 116.008 119.300 0.084 0.000 3.276 20 C HA 0.487 4.978 4.460 0.052 0.000 0.226 20 C C -0.713 174.293 174.990 0.027 0.000 1.502 20 C CA -2.019 57.023 59.018 0.039 0.000 1.488 20 C CB -0.375 27.364 27.740 -0.001 0.000 2.014 20 C HN -0.060 8.125 8.230 0.055 0.078 0.492 21 N N 0.000 118.725 118.700 0.041 0.000 1.763 21 N HA 0.000 4.751 4.740 0.018 0.000 0.220 21 N CA 0.000 53.067 53.050 0.028 0.000 0.885 21 N CB 0.000 38.507 38.487 0.034 0.000 1.341 21 N HN 0.000 8.416 8.380 0.061 0.000 0.667