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_K 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 0.000 174.757 174.700 0.095 0.000 1.109 5 T CA 0.000 62.151 62.100 0.084 0.000 1.349 5 T CB 0.000 68.939 68.868 0.118 0.000 0.612 6 T N 0.003 114.618 114.554 0.102 0.000 2.821 6 T HA -0.038 4.312 4.350 -0.001 0.000 0.267 6 T C 1.388 176.185 174.700 0.162 0.000 1.046 6 T CA 1.872 64.034 62.100 0.104 0.000 1.139 6 T CB -0.645 68.271 68.868 0.080 0.000 0.871 6 T HN 0.574 nan 8.240 nan 0.000 0.454 7 Y N 2.251 122.598 120.300 0.079 0.000 2.097 7 Y HA -0.131 4.419 4.550 -0.000 0.000 0.282 7 Y C 2.554 178.539 175.900 0.142 0.000 1.152 7 Y CA 1.199 59.375 58.100 0.127 0.000 1.136 7 Y CB -0.842 37.672 38.460 0.090 0.000 0.975 7 Y HN 0.176 nan 8.280 nan 0.000 0.498 8 A N 0.064 122.951 122.820 0.113 0.000 1.940 8 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 8 A C 1.899 179.445 177.584 -0.064 0.000 1.176 8 A CA 2.065 54.096 52.037 -0.009 0.000 0.631 8 A CB -0.832 18.207 19.000 0.065 0.000 0.814 8 A HN 0.599 nan 8.150 nan 0.000 0.446 9 D N -1.181 119.219 120.400 -0.001 0.000 2.178 9 D HA -0.108 4.532 4.640 -0.001 0.000 0.202 9 D C 1.545 177.843 176.300 -0.003 0.000 0.974 9 D CA 0.974 54.974 54.000 0.000 0.000 0.841 9 D CB -0.440 40.382 40.800 0.037 0.000 0.953 9 D HN 0.468 nan 8.370 nan 0.000 0.478 10 F N 1.790 121.650 119.950 -0.150 0.000 2.126 10 F HA -0.181 4.346 4.527 -0.001 0.000 0.299 10 F C 1.989 177.660 175.800 -0.216 0.000 1.096 10 F CA 0.964 58.859 58.000 -0.175 0.000 1.255 10 F CB -0.179 38.705 39.000 -0.193 0.000 0.997 10 F HN -0.156 nan 8.300 nan 0.000 0.479 11 I N 0.574 120.825 120.570 -0.532 0.000 2.252 11 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 11 I C 2.712 178.604 176.117 -0.375 0.000 1.102 11 I CA 1.388 62.347 61.300 -0.569 0.000 1.385 11 I CB -2.024 35.716 38.000 -0.433 0.000 1.064 11 I HN 0.220 nan 8.210 nan 0.000 0.414 12 A N 0.875 123.550 122.820 -0.242 0.000 2.019 12 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 12 A C 1.657 179.153 177.584 -0.146 0.000 1.164 12 A CA 1.150 53.096 52.037 -0.152 0.000 0.644 12 A CB -0.731 18.214 19.000 -0.091 0.000 0.805 12 A HN 0.569 nan 8.150 nan 0.000 0.449 13 S N -1.374 114.219 115.700 -0.177 0.000 2.600 13 S HA 0.409 4.879 4.470 -0.001 0.000 0.265 13 S C 1.406 175.893 174.600 -0.189 0.000 1.325 13 S CA -0.037 58.079 58.200 -0.140 0.000 1.002 13 S CB 1.072 64.220 63.200 -0.087 0.000 0.921 13 S HN 0.613 nan 8.310 nan 0.000 0.554 14 G N 1.002 109.729 108.800 -0.121 0.000 2.442 14 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.219 14 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.219 14 G C 0.780 175.582 174.900 -0.162 0.000 1.141 14 G CA 0.175 45.203 45.100 -0.120 0.000 0.763 14 G HN 0.822 nan 8.290 nan 0.000 0.554 15 R N 1.139 121.537 120.500 -0.171 0.000 3.785 15 R HA 0.279 4.619 4.340 -0.001 0.000 0.255 15 R C 0.886 177.128 176.300 -0.095 0.000 1.485 15 R CA 0.502 56.557 56.100 -0.076 0.000 1.555 15 R CB 0.019 30.342 30.300 0.038 0.000 1.362 15 R HN 0.279 nan 8.270 nan 0.000 0.702 16 T N -3.383 111.060 114.554 -0.184 0.000 3.014 16 T HA 0.131 4.480 4.350 -0.001 0.000 0.250 16 T C 1.100 175.800 174.700 -0.001 0.000 1.060 16 T CA 0.115 62.109 62.100 -0.176 0.000 1.040 16 T CB 0.617 69.303 68.868 -0.304 0.000 0.971 16 T HN 0.353 nan 8.240 nan 0.000 0.497 17 G N 0.800 109.597 108.800 -0.004 0.000 2.557 17 G HA2 0.555 4.514 3.960 -0.001 0.000 0.302 17 G HA3 0.555 4.514 3.960 -0.001 0.000 0.302 17 G C -0.613 174.311 174.900 0.041 0.000 1.311 17 G CA -1.344 43.768 45.100 0.021 0.000 1.030 17 G HN 0.356 nan 8.290 nan 0.000 0.509 18 R N -0.127 120.394 120.500 0.035 0.000 2.523 18 R HA 0.065 4.405 4.340 -0.001 0.000 0.281 18 R C 0.087 176.409 176.300 0.037 0.000 0.969 18 R CA 0.747 56.868 56.100 0.036 0.000 1.093 18 R CB 0.273 30.589 30.300 0.027 0.000 0.917 18 R HN 0.374 nan 8.270 nan 0.000 0.408 19 R N 2.305 122.831 120.500 0.043 0.000 2.532 19 R HA 0.204 4.543 4.340 -0.001 0.000 0.295 19 R C -0.343 175.985 176.300 0.045 0.000 0.968 19 R CA -0.769 55.359 56.100 0.046 0.000 0.916 19 R CB 1.472 31.805 30.300 0.055 0.000 1.124 19 R HN 0.616 nan 8.270 nan 0.000 0.463 20 N N 0.128 118.862 118.700 0.057 0.000 2.513 20 N HA 0.329 5.069 4.740 -0.001 0.000 0.274 20 N C -0.762 174.801 175.510 0.088 0.000 1.189 20 N CA -0.364 52.736 53.050 0.084 0.000 0.975 20 N CB 1.131 39.687 38.487 0.116 0.000 1.157 20 N HN 0.554 nan 8.380 nan 0.000 0.465 21 A N 1.398 124.279 122.820 0.101 0.000 2.303 21 A HA 0.432 4.751 4.320 -0.001 0.000 0.317 21 A C 0.259 177.993 177.584 0.249 0.000 1.149 21 A CA -0.788 51.306 52.037 0.096 0.000 0.822 21 A CB 0.181 19.181 19.000 -0.001 0.000 1.131 21 A HN 0.730 nan 8.150 nan 0.000 0.493 22 I N 1.367 122.040 120.570 0.172 0.000 2.452 22 I HA 0.344 4.513 4.170 -0.001 0.000 0.287 22 I C -0.820 175.449 176.117 0.254 0.000 1.079 22 I CA -0.204 61.197 61.300 0.167 0.000 1.387 22 I CB 0.181 38.222 38.000 0.069 0.000 1.404 22 I HN 0.661 nan 8.210 nan 0.000 0.522 23 H N 5.316 124.389 119.070 0.004 0.000 2.866 23 H HA 0.576 5.131 4.556 -0.001 0.000 0.287 23 H C -1.209 174.120 175.328 0.003 0.000 1.106 23 H CA -1.177 54.873 56.048 0.004 0.000 1.396 23 H CB 0.582 30.346 29.762 0.004 0.000 1.469 23 H HN 0.823 nan 8.280 nan 0.000 0.500 24 D N 0.000 120.417 120.400 0.029 0.000 0.000 24 D HA 0.000 4.640 4.640 -0.001 0.000 0.000 24 D CA 0.000 54.032 54.000 0.054 0.000 0.000 24 D CB 0.000 40.828 40.800 0.047 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000