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 1dph_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCASV 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 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.926 174.900 0.044 0.000 0.946 1 G CA 0.000 45.153 45.100 0.088 0.000 0.502 2 I N 0.159 120.681 120.570 -0.080 0.000 2.286 2 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 2 I C 2.411 178.459 176.117 -0.115 0.000 1.115 2 I CA 1.303 62.476 61.300 -0.211 0.000 1.392 2 I CB 0.067 37.692 38.000 -0.626 0.000 1.065 2 I HN 0.270 8.480 8.210 -0.000 0.000 0.418 3 V N 0.779 120.640 119.914 -0.089 0.000 2.453 3 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 3 V C 2.236 178.315 176.094 -0.024 0.000 1.048 3 V CA 1.733 63.999 62.300 -0.055 0.000 1.049 3 V CB -0.668 31.125 31.823 -0.049 0.000 0.672 3 V HN 0.413 8.603 8.190 -0.000 0.000 0.457 4 E N -0.049 120.146 120.200 -0.010 0.000 2.072 4 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 4 E C 2.266 178.876 176.600 0.017 0.000 0.985 4 E CA 0.907 57.311 56.400 0.007 0.000 0.801 4 E CB -0.247 29.463 29.700 0.018 0.000 0.750 4 E HN 0.505 8.865 8.360 -0.000 0.000 0.452 5 Q N -1.126 118.690 119.800 0.027 0.000 2.398 5 Q HA 0.094 4.434 4.340 -0.000 0.000 0.204 5 Q C 1.350 177.371 176.000 0.034 0.000 0.932 5 Q CA 0.597 56.428 55.803 0.046 0.000 0.916 5 Q CB 0.396 29.189 28.738 0.092 0.000 1.024 5 Q HN 0.315 8.585 8.270 -0.000 0.000 0.504 6 c N -1.678 116.928 118.600 0.009 0.000 3.580 6 c HA 0.225 4.794 4.570 -0.000 0.000 0.337 6 c C 2.292 176.378 174.090 -0.005 0.000 1.412 6 c CA -0.651 55.681 56.329 0.004 0.000 1.797 6 c CB -0.354 42.152 42.510 -0.007 0.000 2.470 6 c HN 0.615 8.845 8.230 -0.000 0.000 0.691 7 C N 0.622 119.916 119.300 -0.011 0.000 2.519 7 C HA 0.425 4.885 4.460 -0.000 0.000 0.297 7 C C 2.953 177.940 174.990 -0.005 0.000 1.414 7 C CA 1.255 60.266 59.018 -0.012 0.000 1.893 7 C CB -1.097 26.631 27.740 -0.020 0.000 2.134 7 C HN 0.514 8.744 8.230 -0.000 0.000 0.580 8 A N 0.760 123.578 122.820 -0.003 0.000 2.015 8 A HA 0.184 4.504 4.320 -0.000 0.000 0.219 8 A C 1.155 178.741 177.584 0.005 0.000 1.163 8 A CA 1.748 53.785 52.037 0.001 0.000 0.646 8 A CB -0.490 18.510 19.000 0.001 0.000 0.806 8 A HN 0.821 8.971 8.150 -0.000 0.000 0.448 9 S N -2.452 113.253 115.700 0.008 0.000 2.740 9 S HA 0.623 5.093 4.470 -0.000 0.000 0.300 9 S C -0.554 174.054 174.600 0.014 0.000 1.147 9 S CA -0.768 57.438 58.200 0.012 0.000 0.871 9 S CB 1.241 64.450 63.200 0.016 0.000 1.173 9 S HN 0.133 8.443 8.310 -0.000 0.000 0.510 10 V N 0.990 120.913 119.914 0.016 0.000 2.614 10 V HA 0.229 4.348 4.120 -0.000 0.000 0.291 10 V C 0.855 176.967 176.094 0.029 0.000 1.049 10 V CA -0.636 61.675 62.300 0.018 0.000 1.038 10 V CB 0.776 32.608 31.823 0.015 0.000 0.980 10 V HN 1.081 9.271 8.190 -0.000 0.000 0.481 11 c N 4.493 123.112 118.600 0.031 0.000 2.553 11 c HA 0.719 5.289 4.570 -0.000 0.000 0.345 11 c C 0.846 174.971 174.090 0.059 0.000 1.369 11 c CA 0.247 56.605 56.329 0.048 0.000 2.447 11 c CB 0.863 43.394 42.510 0.034 0.000 2.358 11 c HN 1.141 9.371 8.230 -0.000 0.000 0.676 12 S N 0.796 116.547 115.700 0.086 0.000 2.638 12 S HA 0.427 4.897 4.470 -0.000 0.000 0.274 12 S C -0.010 174.654 174.600 0.106 0.000 1.157 12 S CA -0.560 57.695 58.200 0.092 0.000 0.826 12 S CB 1.082 64.345 63.200 0.105 0.000 1.139 12 S HN 0.786 9.096 8.310 -0.000 0.000 0.474 13 L N 0.892 122.174 121.223 0.098 0.000 2.093 13 L HA 0.099 4.439 4.340 -0.000 0.000 0.208 13 L C 2.110 179.047 176.870 0.112 0.000 1.085 13 L CA 1.865 56.756 54.840 0.086 0.000 0.755 13 L CB -1.197 40.901 42.059 0.064 0.000 0.904 13 L HN 0.892 9.122 8.230 -0.000 0.000 0.435 14 Y N -0.196 120.120 120.300 0.026 0.000 2.128 14 Y HA -0.341 4.209 4.550 0.000 0.000 0.284 14 Y C 2.654 178.575 175.900 0.036 0.000 1.154 14 Y CA 2.161 60.274 58.100 0.021 0.000 1.149 14 Y CB -0.093 38.375 38.460 0.014 0.000 0.976 14 Y HN 0.313 8.593 8.280 -0.000 0.000 0.505 15 Q N 0.435 120.384 119.800 0.249 0.000 2.016 15 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 15 Q C 2.279 178.367 176.000 0.148 0.000 0.978 15 Q CA 2.195 58.113 55.803 0.191 0.000 0.833 15 Q CB -0.404 28.483 28.738 0.248 0.000 0.895 15 Q HN 0.596 8.866 8.270 -0.000 0.000 0.427 16 L N 0.361 121.663 121.223 0.131 0.000 2.013 16 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 16 L C 2.182 179.114 176.870 0.104 0.000 1.073 16 L CA 1.550 56.471 54.840 0.136 0.000 0.753 16 L CB -0.487 41.614 42.059 0.069 0.000 0.890 16 L HN 0.346 8.576 8.230 -0.000 0.000 0.432 17 E N -0.151 120.044 120.200 -0.009 0.000 2.333 17 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 17 E C 1.634 178.127 176.600 -0.179 0.000 1.007 17 E CA 0.432 56.787 56.400 -0.076 0.000 0.845 17 E CB -0.053 29.593 29.700 -0.090 0.000 0.766 17 E HN 0.500 8.860 8.360 -0.000 0.000 0.507 18 N N -0.139 118.379 118.700 -0.303 0.000 2.459 18 N HA -0.100 4.640 4.740 -0.000 0.000 0.181 18 N C 0.555 175.744 175.510 -0.533 0.000 1.046 18 N CA 0.845 53.596 53.050 -0.497 0.000 0.904 18 N CB 0.129 38.209 38.487 -0.678 0.000 0.964 18 N HN 0.317 8.697 8.380 -0.000 0.000 0.444 19 Y N -0.218 120.026 120.300 -0.093 0.000 2.485 19 Y HA 0.238 4.788 4.550 -0.000 0.000 0.260 19 Y C 0.877 176.750 175.900 -0.046 0.000 1.173 19 Y CA -0.691 57.375 58.100 -0.057 0.000 1.252 19 Y CB 0.060 38.495 38.460 -0.042 0.000 1.123 19 Y HN -0.106 8.174 8.280 -0.000 0.000 0.524 20 C N 1.369 120.691 119.300 0.038 0.000 2.534 20 C HA 0.181 4.641 4.460 -0.000 0.000 0.385 20 C C 1.033 176.018 174.990 -0.007 0.000 1.264 20 C CA -0.921 58.106 59.018 0.016 0.000 2.342 20 C CB 0.034 27.770 27.740 -0.007 0.000 2.564 20 C HN 0.398 8.628 8.230 -0.000 0.000 0.603 21 N N 0.000 118.699 118.700 -0.002 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 21 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 21 N HN 0.000 8.380 8.380 -0.000 0.000 0.667