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 1jyc_1_Q DATA FIRST_RESID 1 DATA SEQUENCE RVWYPYGSYL TASGS 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.255 176.300 -0.075 0.000 0.893 1 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 1 R CB 0.000 30.279 30.300 -0.036 0.000 0.687 2 V N -0.658 119.211 119.914 -0.075 0.000 6.196 2 V HA 0.710 4.830 4.120 0.000 0.000 0.082 2 V C -1.749 174.292 176.094 -0.088 0.000 0.959 2 V CA 0.717 62.868 62.300 -0.248 0.000 0.940 2 V CB 0.107 31.814 31.823 -0.194 0.000 1.497 2 V HN 1.419 nan 8.190 nan 0.000 0.665 3 W N 0.005 121.315 121.300 0.018 0.000 3.451 3 W HA 0.543 5.203 4.660 0.000 0.000 0.325 3 W C -2.175 174.400 176.519 0.093 0.000 0.668 3 W CA -1.155 56.198 57.345 0.013 0.000 0.739 3 W CB -0.876 28.571 29.460 -0.022 0.000 1.247 3 W HN 1.483 nan 8.180 nan 0.000 0.505 4 Y N 1.650 122.054 120.300 0.173 0.000 2.344 4 Y HA 0.699 5.249 4.550 -0.000 0.000 0.328 4 Y C -1.849 174.009 175.900 -0.071 0.000 1.067 4 Y CA -2.936 55.158 58.100 -0.011 0.000 1.247 4 Y CB 0.438 38.921 38.460 0.038 0.000 1.113 4 Y HN 0.256 nan 8.280 nan 0.000 0.465 5 P HA -0.141 nan 4.420 nan 0.000 0.215 5 P C 0.408 177.711 177.300 0.004 0.000 1.165 5 P CA 1.109 64.048 63.100 -0.268 0.000 0.840 5 P CB 0.146 31.523 31.700 -0.539 0.000 0.556 6 Y N -0.095 120.155 120.300 -0.083 0.000 2.687 6 Y HA 0.119 4.669 4.550 -0.000 0.000 0.367 6 Y C 1.801 177.719 175.900 0.030 0.000 1.119 6 Y CA -0.969 57.103 58.100 -0.046 0.000 1.459 6 Y CB -1.028 37.396 38.460 -0.060 0.000 1.399 6 Y HN 0.163 nan 8.280 nan 0.000 0.481 7 G N 0.313 109.298 108.800 0.309 0.000 2.939 7 G HA2 -0.019 3.941 3.960 0.000 0.000 0.257 7 G HA3 -0.019 3.941 3.960 0.000 0.000 0.257 7 G C 0.566 175.627 174.900 0.268 0.000 1.259 7 G CA -0.004 45.420 45.100 0.540 0.000 0.928 7 G HN 0.363 nan 8.290 nan 0.000 0.615 8 S N -1.451 114.367 115.700 0.197 0.000 3.325 8 S HA 0.419 4.889 4.470 0.000 0.000 0.174 8 S C 0.474 175.094 174.600 0.033 0.000 0.791 8 S CA -0.421 57.773 58.200 -0.011 0.000 1.138 8 S CB -0.264 62.879 63.200 -0.095 0.000 0.696 8 S HN 0.415 nan 8.310 nan 0.000 0.698 9 Y N 1.569 121.914 120.300 0.076 0.000 2.262 9 Y HA 0.276 4.826 4.550 0.000 0.000 0.402 9 Y C 1.086 177.033 175.900 0.080 0.000 1.320 9 Y CA -0.582 57.556 58.100 0.064 0.000 1.895 9 Y CB -0.508 37.967 38.460 0.025 0.000 1.662 9 Y HN 0.293 nan 8.280 nan 0.000 0.671 10 L N -0.326 121.126 121.223 0.381 0.000 2.289 10 L HA -0.130 4.210 4.340 0.000 0.000 0.242 10 L C 1.000 177.922 176.870 0.087 0.000 1.254 10 L CA 0.819 55.731 54.840 0.121 0.000 0.809 10 L CB -0.704 41.290 42.059 -0.108 0.000 1.079 10 L HN 0.651 nan 8.230 nan 0.000 0.636 11 T N 0.226 114.803 114.554 0.037 0.000 2.542 11 T HA 0.311 4.662 4.350 0.000 0.000 0.246 11 T C -0.277 174.441 174.700 0.030 0.000 1.052 11 T CA 0.236 62.356 62.100 0.033 0.000 1.251 11 T CB -0.803 68.070 68.868 0.007 0.000 1.031 11 T HN 0.747 nan 8.240 nan 0.000 0.498 12 A N 3.632 126.482 122.820 0.050 0.000 2.602 12 A HA 0.767 5.087 4.320 0.000 0.000 0.290 12 A C 0.630 178.244 177.584 0.049 0.000 1.114 12 A CA -0.084 51.973 52.037 0.035 0.000 0.683 12 A CB 1.313 20.323 19.000 0.017 0.000 1.281 12 A HN 0.720 nan 8.150 nan 0.000 0.416 13 S N -0.869 114.853 115.700 0.036 0.000 2.691 13 S HA 0.201 4.671 4.470 0.000 0.000 0.258 13 S C 1.252 175.884 174.600 0.054 0.000 1.078 13 S CA 0.998 59.227 58.200 0.048 0.000 1.000 13 S CB -0.103 63.117 63.200 0.034 0.000 0.942 13 S HN 1.887 nan 8.310 nan 0.000 0.521 14 G N 2.341 111.164 108.800 0.038 0.000 2.899 14 G HA2 0.224 4.184 3.960 0.000 0.000 0.258 14 G HA3 0.224 4.184 3.960 0.000 0.000 0.258 14 G C 0.418 175.363 174.900 0.076 0.000 0.765 14 G CA 0.390 45.516 45.100 0.043 0.000 2.018 14 G HN 0.440 nan 8.290 nan 0.000 0.587 15 S N 0.000 115.756 115.700 0.093 0.000 0.000 15 S HA 0.000 4.470 4.470 0.000 0.000 0.000 15 S CA 0.000 58.272 58.200 0.120 0.000 0.000 15 S CB 0.000 63.249 63.200 0.082 0.000 0.000 15 S HN 0.000 nan 8.310 nan 0.000 0.000