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_P 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 0.000 176.331 176.300 0.052 0.000 0.893 1 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 1 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 2 V N 3.680 123.637 119.914 0.072 0.000 2.420 2 V HA -0.058 4.062 4.120 0.000 0.000 0.274 2 V C 1.093 177.305 176.094 0.195 0.000 1.003 2 V CA 0.293 62.670 62.300 0.128 0.000 1.092 2 V CB -0.522 31.367 31.823 0.111 0.000 1.002 2 V HN 0.652 nan 8.190 nan 0.000 0.473 3 W N 5.482 126.818 121.300 0.060 0.000 1.647 3 W HA 0.140 4.800 4.660 0.000 0.000 0.280 3 W C 0.570 177.221 176.519 0.220 0.000 0.889 3 W CA 2.347 59.739 57.345 0.077 0.000 0.967 3 W CB 0.096 29.493 29.460 -0.106 0.000 1.083 3 W HN 0.712 nan 8.180 nan 0.000 0.513 4 Y N -5.194 115.397 120.300 0.486 0.000 2.964 4 Y HA 0.089 4.639 4.550 0.000 0.000 0.418 4 Y C -2.515 173.483 175.900 0.163 0.000 1.069 4 Y CA -1.374 56.885 58.100 0.265 0.000 1.592 4 Y CB -0.990 37.611 38.460 0.236 0.000 1.641 4 Y HN 0.107 nan 8.280 nan 0.000 0.577 5 P HA 0.118 nan 4.420 nan 0.000 0.200 5 P C 0.035 177.323 177.300 -0.019 0.000 1.204 5 P CA 1.013 64.094 63.100 -0.032 0.000 0.886 5 P CB -0.067 31.633 31.700 0.000 0.000 0.718 6 Y N 1.058 121.536 120.300 0.297 0.000 2.852 6 Y HA 0.326 4.876 4.550 0.000 0.000 0.342 6 Y C 0.998 177.068 175.900 0.283 0.000 1.128 6 Y CA 0.548 58.790 58.100 0.238 0.000 2.007 6 Y CB -1.189 37.352 38.460 0.135 0.000 2.100 6 Y HN 0.052 nan 8.280 nan 0.000 0.405 7 G N 0.288 109.302 108.800 0.356 0.000 2.739 7 G HA2 0.325 4.285 3.960 0.000 0.000 0.292 7 G HA3 0.325 4.285 3.960 0.000 0.000 0.292 7 G C -0.575 174.525 174.900 0.333 0.000 1.444 7 G CA -0.636 44.738 45.100 0.457 0.000 1.144 7 G HN 0.276 nan 8.290 nan 0.000 0.550 8 S N 0.163 116.028 115.700 0.275 0.000 2.688 8 S HA 0.471 4.941 4.470 0.000 0.000 0.248 8 S C 0.369 175.200 174.600 0.385 0.000 1.361 8 S CA 0.325 58.720 58.200 0.325 0.000 0.979 8 S CB -0.019 63.305 63.200 0.206 0.000 0.947 8 S HN 0.652 nan 8.310 nan 0.000 0.545 9 Y N -2.472 117.850 120.300 0.036 0.000 2.833 9 Y HA 0.744 5.294 4.550 0.000 0.000 0.319 9 Y C 0.491 176.408 175.900 0.028 0.000 1.254 9 Y CA -1.590 56.517 58.100 0.012 0.000 1.138 9 Y CB 0.156 38.602 38.460 -0.025 0.000 1.352 9 Y HN 0.564 nan 8.280 nan 0.000 0.546 10 L N -1.266 120.032 121.223 0.125 0.000 6.922 10 L HA -0.161 4.179 4.340 0.000 0.000 0.053 10 L C -0.046 176.853 176.870 0.048 0.000 2.615 10 L CA 1.183 56.036 54.840 0.022 0.000 1.214 10 L CB -1.497 40.504 42.059 -0.096 0.000 3.129 10 L HN 1.039 nan 8.230 nan 0.000 1.203 11 T N 1.053 115.629 114.554 0.038 0.000 2.799 11 T HA 0.802 5.152 4.350 0.000 0.000 0.286 11 T C -0.329 174.424 174.700 0.087 0.000 0.973 11 T CA 0.438 62.570 62.100 0.053 0.000 1.035 11 T CB 1.018 69.906 68.868 0.032 0.000 0.932 11 T HN 0.955 nan 8.240 nan 0.000 0.469 12 A N 3.438 126.320 122.820 0.105 0.000 2.681 12 A HA 0.984 5.304 4.320 0.000 0.000 0.278 12 A C -0.782 176.877 177.584 0.126 0.000 1.272 12 A CA -0.744 51.383 52.037 0.150 0.000 0.750 12 A CB 1.204 20.352 19.000 0.248 0.000 1.351 12 A HN 1.321 nan 8.150 nan 0.000 0.514 13 S N -1.594 114.197 115.700 0.152 0.000 2.570 13 S HA 0.747 5.217 4.470 0.000 0.000 0.286 13 S C -0.352 174.308 174.600 0.101 0.000 1.143 13 S CA -0.099 58.162 58.200 0.102 0.000 0.921 13 S CB 0.879 64.112 63.200 0.056 0.000 1.108 13 S HN 2.550 nan 8.310 nan 0.000 0.456 14 G N 0.441 109.298 108.800 0.095 0.000 2.323 14 G HA2 0.736 4.696 3.960 0.000 0.000 0.291 14 G HA3 0.736 4.696 3.960 0.000 0.000 0.291 14 G C -1.060 173.890 174.900 0.084 0.000 1.278 14 G CA 0.169 45.310 45.100 0.069 0.000 0.860 14 G HN 1.516 nan 8.290 nan 0.000 0.504 15 S N 0.000 115.747 115.700 0.078 0.000 0.000 15 S HA 0.000 4.470 4.470 0.000 0.000 0.000 15 S CA 0.000 58.246 58.200 0.077 0.000 0.000 15 S CB 0.000 63.225 63.200 0.042 0.000 0.000 15 S HN 0.000 nan 8.310 nan 0.000 0.000