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 3mth_1_C 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.891 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.138 45.100 0.063 0.000 0.502 2 I N 0.366 120.759 120.570 -0.295 0.000 2.315 2 I HA -0.101 4.069 4.170 -0.001 0.000 0.248 2 I C 2.427 178.400 176.117 -0.241 0.000 1.117 2 I CA 1.260 62.209 61.300 -0.585 0.000 1.404 2 I CB 0.025 37.400 38.000 -1.043 0.000 1.071 2 I HN 0.298 nan 8.210 nan 0.000 0.419 3 V N 1.289 121.109 119.914 -0.156 0.000 2.295 3 V HA -0.287 3.832 4.120 -0.001 0.000 0.246 3 V C 2.259 178.325 176.094 -0.048 0.000 1.049 3 V CA 2.308 64.555 62.300 -0.087 0.000 1.024 3 V CB -0.893 30.891 31.823 -0.065 0.000 0.648 3 V HN 0.488 nan 8.190 nan 0.000 0.447 4 E N -0.255 119.927 120.200 -0.029 0.000 2.106 4 E HA -0.226 4.123 4.350 -0.001 0.000 0.192 4 E C 2.276 178.880 176.600 0.007 0.000 0.984 4 E CA 1.102 57.498 56.400 -0.005 0.000 0.806 4 E CB -0.174 29.529 29.700 0.006 0.000 0.750 4 E HN 0.635 nan 8.360 nan 0.000 0.458 5 Q N -0.486 119.326 119.800 0.020 0.000 2.096 5 Q HA -0.047 4.292 4.340 -0.001 0.000 0.197 5 Q C 1.789 177.811 176.000 0.036 0.000 0.964 5 Q CA 1.277 57.109 55.803 0.049 0.000 0.838 5 Q CB 0.240 29.052 28.738 0.124 0.000 0.906 5 Q HN 0.362 nan 8.270 nan 0.000 0.444 6 c N -1.997 116.608 118.600 0.008 0.000 3.188 6 c HA 0.193 4.762 4.570 -0.001 0.000 0.315 6 c C 2.370 176.454 174.090 -0.010 0.000 1.285 6 c CA -0.861 55.472 56.329 0.006 0.000 1.729 6 c CB -0.537 41.973 42.510 0.001 0.000 2.257 6 c HN 0.649 nan 8.230 nan 0.000 0.645 7 C N 0.859 120.145 119.300 -0.024 0.000 2.543 7 C HA 0.042 4.502 4.460 -0.001 0.000 0.289 7 C C 2.825 177.807 174.990 -0.013 0.000 1.368 7 C CA 1.488 60.493 59.018 -0.022 0.000 1.778 7 C CB -0.990 26.730 27.740 -0.034 0.000 2.155 7 C HN 0.552 nan 8.230 nan 0.000 0.529 8 T N 0.279 114.825 114.554 -0.012 0.000 2.857 8 T HA 0.058 4.407 4.350 -0.001 0.000 0.266 8 T C 1.055 175.754 174.700 -0.001 0.000 1.048 8 T CA 1.201 63.297 62.100 -0.006 0.000 1.139 8 T CB -0.109 68.755 68.868 -0.007 0.000 0.874 8 T HN 0.480 nan 8.240 nan 0.000 0.455 9 S N -0.668 115.034 115.700 0.003 0.000 2.767 9 S HA 0.662 5.132 4.470 -0.001 0.000 0.300 9 S C -0.525 174.081 174.600 0.010 0.000 1.123 9 S CA -0.788 57.417 58.200 0.007 0.000 0.992 9 S CB 0.804 64.012 63.200 0.013 0.000 1.138 9 S HN 0.177 nan 8.310 nan 0.000 0.550 10 I N 1.122 121.700 120.570 0.013 0.000 2.377 10 I HA 0.344 4.513 4.170 -0.001 0.000 0.293 10 I C -0.534 175.598 176.117 0.025 0.000 0.987 10 I CA -0.400 60.910 61.300 0.016 0.000 1.185 10 I CB 1.360 39.368 38.000 0.013 0.000 1.341 10 I HN 0.427 nan 8.210 nan 0.000 0.455 11 c N 4.613 123.234 118.600 0.035 0.000 2.358 11 c HA 0.458 5.028 4.570 -0.001 0.000 0.342 11 c C 0.877 175.000 174.090 0.055 0.000 1.234 11 c CA -0.370 55.991 56.329 0.054 0.000 1.969 11 c CB 1.143 43.696 42.510 0.072 0.000 2.346 11 c HN 0.886 nan 8.230 nan 0.000 0.525 12 S N 3.047 118.785 115.700 0.064 0.000 2.645 12 S HA 0.288 4.757 4.470 -0.001 0.000 0.266 12 S C 0.837 175.497 174.600 0.101 0.000 1.258 12 S CA -0.523 57.722 58.200 0.075 0.000 0.990 12 S CB 0.592 63.836 63.200 0.073 0.000 0.967 12 S HN 0.709 nan 8.310 nan 0.000 0.556 13 L N 0.914 122.199 121.223 0.103 0.000 2.083 13 L HA 0.051 4.390 4.340 -0.001 0.000 0.209 13 L C 2.033 178.976 176.870 0.122 0.000 1.083 13 L CA 1.738 56.634 54.840 0.092 0.000 0.752 13 L CB -1.260 40.837 42.059 0.063 0.000 0.899 13 L HN 0.851 nan 8.230 nan 0.000 0.433 14 Y N 0.104 120.412 120.300 0.013 0.000 2.224 14 Y HA -0.263 4.286 4.550 -0.002 0.000 0.289 14 Y C 2.686 178.585 175.900 -0.002 0.000 1.146 14 Y CA 2.130 60.231 58.100 0.002 0.000 1.182 14 Y CB -0.107 38.351 38.460 -0.004 0.000 0.983 14 Y HN 0.377 nan 8.280 nan 0.000 0.524 15 Q N -0.951 118.967 119.800 0.197 0.000 2.172 15 Q HA -0.146 4.193 4.340 -0.001 0.000 0.200 15 Q C 2.164 178.248 176.000 0.140 0.000 0.964 15 Q CA 0.730 56.606 55.803 0.122 0.000 0.855 15 Q CB -0.111 28.688 28.738 0.103 0.000 0.918 15 Q HN 0.383 nan 8.270 nan 0.000 0.444 16 L N 1.228 122.550 121.223 0.165 0.000 2.141 16 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 16 L C 1.467 178.441 176.870 0.173 0.000 1.094 16 L CA 1.742 56.708 54.840 0.210 0.000 0.763 16 L CB -0.343 41.796 42.059 0.134 0.000 0.908 16 L HN 0.318 nan 8.230 nan 0.000 0.437 17 E N -0.560 119.690 120.200 0.084 0.000 2.478 17 E HA -0.150 4.199 4.350 -0.001 0.000 0.198 17 E C 1.420 178.003 176.600 -0.029 0.000 1.046 17 E CA 0.341 56.760 56.400 0.031 0.000 0.870 17 E CB -0.060 29.639 29.700 -0.001 0.000 0.818 17 E HN 0.661 nan 8.360 nan 0.000 0.527 18 N N -0.143 118.486 118.700 -0.119 0.000 2.396 18 N HA -0.111 4.628 4.740 -0.001 0.000 0.180 18 N C 0.511 175.771 175.510 -0.416 0.000 1.028 18 N CA 0.564 53.429 53.050 -0.309 0.000 0.893 18 N CB 0.118 38.317 38.487 -0.480 0.000 0.967 18 N HN 0.180 nan 8.380 nan 0.000 0.440 19 Y N 0.020 120.331 120.300 0.019 0.000 2.493 19 Y HA 0.260 4.810 4.550 0.001 0.000 0.275 19 Y C 0.422 176.327 175.900 0.009 0.000 1.183 19 Y CA -0.870 57.238 58.100 0.013 0.000 1.258 19 Y CB -0.272 38.196 38.460 0.013 0.000 1.108 19 Y HN 0.010 nan 8.280 nan 0.000 0.521 20 C N 1.244 120.590 119.300 0.077 0.000 2.459 20 C HA 0.269 4.728 4.460 -0.001 0.000 0.374 20 C C 0.870 175.877 174.990 0.029 0.000 1.241 20 C CA -1.046 58.003 59.018 0.051 0.000 2.352 20 C CB 0.210 27.965 27.740 0.024 0.000 2.490 20 C HN 0.386 nan 8.230 nan 0.000 0.583 21 N N 0.000 118.716 118.700 0.027 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.061 53.050 0.018 0.000 0.885 21 N CB 0.000 38.497 38.487 0.017 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667