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 1os4_1_I 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.962 174.900 0.104 0.000 0.946 1 G CA 0.000 45.152 45.100 0.087 0.000 0.502 2 I N 1.428 122.101 120.570 0.171 0.000 2.226 2 I HA -0.127 4.045 4.170 0.002 0.000 0.245 2 I C 2.756 178.964 176.117 0.150 0.000 1.100 2 I CA 1.014 62.423 61.300 0.181 0.000 1.374 2 I CB -0.103 38.058 38.000 0.268 0.000 1.057 2 I HN 0.132 nan 8.210 nan 0.000 0.413 3 V N 0.504 120.495 119.914 0.127 0.000 2.407 3 V HA -0.235 3.886 4.120 0.002 0.000 0.248 3 V C 2.469 178.560 176.094 -0.005 0.000 1.055 3 V CA 1.640 63.927 62.300 -0.022 0.000 1.049 3 V CB -0.550 31.172 31.823 -0.168 0.000 0.662 3 V HN 0.395 nan 8.190 nan 0.000 0.455 4 E N -0.321 119.891 120.200 0.019 0.000 2.072 4 E HA -0.235 4.117 4.350 0.002 0.000 0.190 4 E C 2.177 178.788 176.600 0.018 0.000 0.982 4 E CA 1.277 57.685 56.400 0.013 0.000 0.803 4 E CB -0.256 29.455 29.700 0.019 0.000 0.755 4 E HN 0.718 nan 8.360 nan 0.000 0.453 5 Q N 0.306 120.125 119.800 0.032 0.000 2.061 5 Q HA -0.181 4.160 4.340 0.002 0.000 0.204 5 Q C 2.341 178.356 176.000 0.026 0.000 0.984 5 Q CA 2.098 57.919 55.803 0.032 0.000 0.846 5 Q CB -0.151 28.613 28.738 0.044 0.000 0.902 5 Q HN 0.272 nan 8.270 nan 0.000 0.421 6 c N -0.328 118.289 118.600 0.028 0.000 2.401 6 c HA -0.205 4.366 4.570 0.002 0.000 0.276 6 c C 3.012 177.106 174.090 0.007 0.000 1.233 6 c CA 0.867 57.207 56.329 0.019 0.000 1.753 6 c CB -1.319 41.199 42.510 0.013 0.000 2.029 6 c HN 0.787 nan 8.230 nan 0.000 0.478 7 C N 1.060 120.361 119.300 0.002 0.000 2.538 7 C HA -0.020 4.442 4.460 0.002 0.000 0.281 7 C C 3.150 178.141 174.990 0.002 0.000 1.320 7 C CA 1.713 60.730 59.018 -0.002 0.000 1.714 7 C CB -1.390 26.344 27.740 -0.009 0.000 2.095 7 C HN 0.739 nan 8.230 nan 0.000 0.497 8 T N -1.788 112.769 114.554 0.005 0.000 2.904 8 T HA 0.015 4.366 4.350 0.002 0.000 0.267 8 T C 1.364 176.069 174.700 0.008 0.000 1.059 8 T CA 1.854 63.958 62.100 0.006 0.000 1.137 8 T CB -0.201 68.672 68.868 0.007 0.000 0.879 8 T HN 0.528 nan 8.240 nan 0.000 0.467 9 S N 0.330 116.036 115.700 0.011 0.000 4.286 9 S HA 0.726 5.198 4.470 0.002 0.000 0.205 9 S C -0.710 173.898 174.600 0.014 0.000 1.133 9 S CA -0.284 57.924 58.200 0.013 0.000 1.710 9 S CB 0.341 63.550 63.200 0.016 0.000 1.150 9 S HN 0.650 nan 8.310 nan 0.000 0.773 10 I N -0.066 120.515 120.570 0.018 0.000 3.191 10 I HA 0.866 5.037 4.170 0.002 0.000 0.313 10 I C -1.132 175.002 176.117 0.029 0.000 1.193 10 I CA -1.131 60.181 61.300 0.020 0.000 0.968 10 I CB 1.840 39.851 38.000 0.019 0.000 1.262 10 I HN 0.867 nan 8.210 nan 0.000 0.456 11 c N 0.598 119.217 118.600 0.033 0.000 3.312 11 c HA 0.833 5.404 4.570 0.002 0.000 0.332 11 c C -0.206 173.913 174.090 0.047 0.000 1.340 11 c CA -0.115 56.241 56.329 0.046 0.000 1.265 11 c CB 1.026 43.569 42.510 0.055 0.000 1.563 11 c HN 1.154 nan 8.230 nan 0.000 0.471 12 S N 1.198 116.937 115.700 0.067 0.000 2.651 12 S HA 0.603 5.074 4.470 0.002 0.000 0.291 12 S C 0.796 175.412 174.600 0.026 0.000 1.141 12 S CA -0.855 57.386 58.200 0.069 0.000 1.027 12 S CB 0.971 64.269 63.200 0.163 0.000 1.043 12 S HN 0.889 nan 8.310 nan 0.000 0.530 13 L N 0.117 121.287 121.223 -0.089 0.000 2.079 13 L HA -0.137 4.205 4.340 0.002 0.000 0.210 13 L C 2.127 178.902 176.870 -0.159 0.000 1.081 13 L CA 1.576 56.311 54.840 -0.175 0.000 0.752 13 L CB -0.842 41.017 42.059 -0.333 0.000 0.896 13 L HN 0.741 nan 8.230 nan 0.000 0.433 14 Y N 0.390 120.701 120.300 0.019 0.000 2.207 14 Y HA -0.274 4.277 4.550 0.001 0.000 0.287 14 Y C 2.812 178.717 175.900 0.007 0.000 1.156 14 Y CA 1.238 59.344 58.100 0.010 0.000 1.182 14 Y CB -0.642 37.820 38.460 0.004 0.000 0.979 14 Y HN 0.237 nan 8.280 nan 0.000 0.521 15 Q N -0.293 119.601 119.800 0.156 0.000 2.119 15 Q HA -0.128 4.213 4.340 0.002 0.000 0.201 15 Q C 2.229 178.277 176.000 0.080 0.000 0.972 15 Q CA 1.213 57.070 55.803 0.090 0.000 0.847 15 Q CB -0.287 28.505 28.738 0.090 0.000 0.903 15 Q HN 0.503 nan 8.270 nan 0.000 0.433 16 L N 0.662 121.954 121.223 0.116 0.000 2.201 16 L HA -0.165 4.177 4.340 0.002 0.000 0.212 16 L C 2.234 179.211 176.870 0.177 0.000 1.105 16 L CA 0.894 55.860 54.840 0.210 0.000 0.775 16 L CB -0.304 41.830 42.059 0.125 0.000 0.913 16 L HN 0.320 nan 8.230 nan 0.000 0.440 17 E N 0.310 120.555 120.200 0.074 0.000 2.463 17 E HA -0.191 4.161 4.350 0.002 0.000 0.201 17 E C 1.614 178.217 176.600 0.004 0.000 1.045 17 E CA 0.390 56.819 56.400 0.049 0.000 0.872 17 E CB 0.122 29.851 29.700 0.047 0.000 0.797 17 E HN 0.441 nan 8.360 nan 0.000 0.538 18 N N -0.396 118.252 118.700 -0.086 0.000 2.459 18 N HA -0.106 4.635 4.740 0.002 0.000 0.181 18 N C 0.380 175.708 175.510 -0.304 0.000 1.046 18 N CA 0.717 53.628 53.050 -0.232 0.000 0.904 18 N CB 0.121 38.384 38.487 -0.373 0.000 0.964 18 N HN 0.354 nan 8.380 nan 0.000 0.444 19 Y N 0.128 120.433 120.300 0.010 0.000 2.482 19 Y HA 0.168 4.719 4.550 0.001 0.000 0.270 19 Y C 1.307 177.209 175.900 0.004 0.000 1.152 19 Y CA -0.656 57.447 58.100 0.005 0.000 1.292 19 Y CB -0.198 38.264 38.460 0.003 0.000 1.070 19 Y HN -0.075 nan 8.280 nan 0.000 0.528 20 C N 1.303 120.670 119.300 0.111 0.000 2.705 20 C HA 0.060 4.521 4.460 0.002 0.000 0.382 20 C C 1.140 176.159 174.990 0.049 0.000 1.322 20 C CA -0.935 58.126 59.018 0.072 0.000 2.290 20 C CB -0.119 27.649 27.740 0.047 0.000 2.650 20 C HN 0.386 nan 8.230 nan 0.000 0.695 21 N N 0.000 118.723 118.700 0.039 0.000 1.763 21 N HA 0.000 4.741 4.740 0.002 0.000 0.220 21 N CA 0.000 53.067 53.050 0.028 0.000 0.885 21 N CB 0.000 38.501 38.487 0.024 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667