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 3mvj_1_J DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.755 174.700 0.091 0.000 1.109 5 T CA 0.000 62.146 62.100 0.077 0.000 1.349 5 T CB 0.000 68.931 68.868 0.106 0.000 0.612 6 T N 0.160 114.776 114.554 0.103 0.000 2.777 6 T HA -0.038 4.325 4.350 0.022 0.000 0.266 6 T C 1.404 176.211 174.700 0.179 0.000 1.040 6 T CA 1.798 63.964 62.100 0.110 0.000 1.141 6 T CB -0.639 68.277 68.868 0.079 0.000 0.868 6 T HN 0.597 nan 8.240 nan 0.000 0.444 7 Y N 2.418 122.763 120.300 0.075 0.000 2.165 7 Y HA -0.055 4.508 4.550 0.022 0.000 0.286 7 Y C 2.551 178.539 175.900 0.147 0.000 1.155 7 Y CA 0.720 58.896 58.100 0.128 0.000 1.164 7 Y CB -0.915 37.595 38.460 0.083 0.000 0.978 7 Y HN 0.188 nan 8.280 nan 0.000 0.513 8 A N 0.165 123.011 122.820 0.044 0.000 1.917 8 A HA -0.243 4.090 4.320 0.022 0.000 0.219 8 A C 1.982 179.527 177.584 -0.066 0.000 1.182 8 A CA 2.205 54.208 52.037 -0.056 0.000 0.633 8 A CB -0.902 18.109 19.000 0.018 0.000 0.819 8 A HN 0.539 nan 8.150 nan 0.000 0.448 9 D N -1.315 119.091 120.400 0.010 0.000 2.097 9 D HA -0.110 4.543 4.640 0.022 0.000 0.197 9 D C 1.609 177.927 176.300 0.030 0.000 0.984 9 D CA 1.162 55.175 54.000 0.022 0.000 0.826 9 D CB -0.487 40.348 40.800 0.058 0.000 0.973 9 D HN 0.437 nan 8.370 nan 0.000 0.460 10 F N 1.123 121.014 119.950 -0.099 0.000 2.134 10 F HA -0.141 4.399 4.527 0.021 0.000 0.299 10 F C 2.161 177.857 175.800 -0.173 0.000 1.097 10 F CA 0.741 58.676 58.000 -0.107 0.000 1.264 10 F CB -0.425 38.542 39.000 -0.056 0.000 1.001 10 F HN -0.153 nan 8.300 nan 0.000 0.479 11 I N 0.177 120.505 120.570 -0.403 0.000 2.361 11 I HA -0.217 3.966 4.170 0.022 0.000 0.251 11 I C 2.250 178.160 176.117 -0.346 0.000 1.133 11 I CA 1.554 62.567 61.300 -0.479 0.000 1.413 11 I CB -0.509 37.201 38.000 -0.484 0.000 1.073 11 I HN 0.192 nan 8.210 nan 0.000 0.424 12 A N -0.829 121.846 122.820 -0.242 0.000 2.275 12 A HA 0.173 4.506 4.320 0.022 0.000 0.212 12 A C 1.375 178.869 177.584 -0.149 0.000 1.201 12 A CA 0.434 52.374 52.037 -0.163 0.000 0.843 12 A CB -0.621 18.316 19.000 -0.104 0.000 0.873 12 A HN 0.428 nan 8.150 nan 0.000 0.492 13 S N -1.057 114.527 115.700 -0.193 0.000 2.626 13 S HA 0.442 4.925 4.470 0.022 0.000 0.257 13 S C 0.915 175.408 174.600 -0.178 0.000 1.288 13 S CA 0.155 58.262 58.200 -0.155 0.000 0.980 13 S CB 1.070 64.195 63.200 -0.126 0.000 0.975 13 S HN 0.604 nan 8.310 nan 0.000 0.577 14 G N -0.540 108.189 108.800 -0.118 0.000 3.805 14 G HA2 0.308 4.281 3.960 0.022 0.000 0.290 14 G HA3 0.308 4.281 3.960 0.022 0.000 0.290 14 G C 0.325 175.173 174.900 -0.086 0.000 1.077 14 G CA -0.630 44.411 45.100 -0.098 0.000 0.852 14 G HN 0.593 nan 8.290 nan 0.000 0.531 15 R N 0.627 121.055 120.500 -0.120 0.000 2.772 15 R HA 0.122 4.476 4.340 0.022 0.000 0.358 15 R C 1.021 177.257 176.300 -0.107 0.000 1.143 15 R CA 0.219 56.283 56.100 -0.059 0.000 1.153 15 R CB 0.431 30.749 30.300 0.029 0.000 1.329 15 R HN 0.298 nan 8.270 nan 0.000 0.615 16 T N -3.867 110.559 114.554 -0.213 0.000 3.040 16 T HA 0.173 4.536 4.350 0.022 0.000 0.250 16 T C 1.009 175.673 174.700 -0.060 0.000 1.058 16 T CA -0.104 61.836 62.100 -0.267 0.000 0.988 16 T CB 0.900 69.519 68.868 -0.414 0.000 0.993 16 T HN 0.200 nan 8.240 nan 0.000 0.519 17 G N 0.951 109.731 108.800 -0.033 0.000 2.535 17 G HA2 0.544 4.517 3.960 0.022 0.000 0.303 17 G HA3 0.544 4.517 3.960 0.022 0.000 0.303 17 G C -0.458 174.461 174.900 0.033 0.000 1.237 17 G CA -1.303 43.799 45.100 0.003 0.000 0.986 17 G HN 0.369 nan 8.290 nan 0.000 0.494 18 R N -0.345 120.175 120.500 0.032 0.000 2.538 18 R HA 0.037 4.390 4.340 0.022 0.000 0.273 18 R C 0.072 176.395 176.300 0.038 0.000 0.967 18 R CA 0.729 56.851 56.100 0.038 0.000 1.101 18 R CB 0.317 30.635 30.300 0.030 0.000 0.908 18 R HN 0.369 nan 8.270 nan 0.000 0.411 19 R N 1.833 122.360 120.500 0.045 0.000 2.460 19 R HA 0.201 4.554 4.340 0.022 0.000 0.303 19 R C -0.365 175.962 176.300 0.044 0.000 0.968 19 R CA -0.561 55.566 56.100 0.045 0.000 0.889 19 R CB 1.508 31.840 30.300 0.054 0.000 1.123 19 R HN 0.625 nan 8.270 nan 0.000 0.455 20 N N 0.209 118.938 118.700 0.047 0.000 2.492 20 N HA 0.331 5.084 4.740 0.022 0.000 0.289 20 N C -0.613 174.939 175.510 0.069 0.000 1.133 20 N CA -0.531 52.556 53.050 0.062 0.000 0.961 20 N CB 1.440 39.977 38.487 0.084 0.000 1.186 20 N HN 0.555 nan 8.380 nan 0.000 0.493 21 A N 1.431 124.299 122.820 0.080 0.000 2.520 21 A HA 0.188 4.522 4.320 0.022 0.000 0.235 21 A C 0.212 177.879 177.584 0.138 0.000 1.065 21 A CA -0.149 51.940 52.037 0.086 0.000 0.764 21 A CB -0.445 18.599 19.000 0.074 0.000 1.002 21 A HN 0.691 nan 8.150 nan 0.000 0.502 22 I N -0.313 120.312 120.570 0.092 0.000 2.519 22 I HA 0.455 4.638 4.170 0.022 0.000 0.287 22 I C 0.632 176.846 176.117 0.162 0.000 1.047 22 I CA -0.214 61.122 61.300 0.060 0.000 1.381 22 I CB 0.468 38.464 38.000 -0.007 0.000 1.417 22 I HN 0.811 nan 8.210 nan 0.000 0.540 23 H N 2.680 121.753 119.070 0.005 0.000 2.342 23 H HA 0.513 5.069 4.556 0.001 0.000 0.334 23 H C -0.321 175.009 175.328 0.004 0.000 1.207 23 H CA -0.358 55.693 56.048 0.004 0.000 1.810 23 H CB 0.125 29.889 29.762 0.004 0.000 1.530 23 H HN 0.684 nan 8.280 nan 0.000 0.618 24 D N 0.000 120.459 120.400 0.098 0.000 0.000 24 D HA 0.000 4.653 4.640 0.022 0.000 0.000 24 D CA 0.000 54.031 54.000 0.051 0.000 0.000 24 D CB 0.000 40.839 40.800 0.064 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000