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 2vo3_1_I 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 62.153 62.100 0.088 0.000 1.349 5 T CB 0.000 68.948 68.868 0.133 0.000 0.612 6 T N 0.583 115.197 114.554 0.099 0.000 2.821 6 T HA -0.064 4.288 4.350 0.003 0.000 0.267 6 T C 1.417 176.202 174.700 0.143 0.000 1.046 6 T CA 1.918 64.075 62.100 0.095 0.000 1.139 6 T CB -0.663 68.247 68.868 0.069 0.000 0.871 6 T HN 0.658 nan 8.240 nan 0.000 0.454 7 Y N 2.432 122.771 120.300 0.065 0.000 2.128 7 Y HA -0.144 4.407 4.550 0.002 0.000 0.284 7 Y C 2.517 178.500 175.900 0.138 0.000 1.154 7 Y CA 1.119 59.281 58.100 0.104 0.000 1.149 7 Y CB -0.837 37.663 38.460 0.066 0.000 0.976 7 Y HN 0.171 nan 8.280 nan 0.000 0.505 8 A N 0.138 122.940 122.820 -0.030 0.000 1.933 8 A HA -0.175 4.147 4.320 0.003 0.000 0.218 8 A C 1.949 179.469 177.584 -0.108 0.000 1.175 8 A CA 1.887 53.846 52.037 -0.129 0.000 0.628 8 A CB -0.825 18.189 19.000 0.023 0.000 0.814 8 A HN 0.583 nan 8.150 nan 0.000 0.444 9 D N -1.054 119.335 120.400 -0.018 0.000 2.117 9 D HA -0.129 4.513 4.640 0.003 0.000 0.197 9 D C 1.600 177.903 176.300 0.005 0.000 0.987 9 D CA 1.168 55.167 54.000 -0.001 0.000 0.829 9 D CB -0.429 40.392 40.800 0.035 0.000 0.961 9 D HN 0.449 nan 8.370 nan 0.000 0.460 10 F N 1.748 121.623 119.950 -0.125 0.000 2.075 10 F HA -0.174 4.354 4.527 0.002 0.000 0.297 10 F C 2.122 177.821 175.800 -0.169 0.000 1.113 10 F CA 1.026 58.952 58.000 -0.123 0.000 1.218 10 F CB -0.257 38.681 39.000 -0.103 0.000 0.984 10 F HN -0.161 nan 8.300 nan 0.000 0.472 11 I N 0.656 121.005 120.570 -0.368 0.000 2.361 11 I HA -0.218 3.954 4.170 0.003 0.000 0.251 11 I C 2.507 178.423 176.117 -0.334 0.000 1.133 11 I CA 1.448 62.475 61.300 -0.456 0.000 1.413 11 I CB -2.072 35.622 38.000 -0.511 0.000 1.073 11 I HN 0.267 nan 8.210 nan 0.000 0.424 12 A N 0.443 123.116 122.820 -0.244 0.000 2.208 12 A HA 0.010 4.332 4.320 0.003 0.000 0.209 12 A C 1.496 178.981 177.584 -0.164 0.000 1.161 12 A CA 0.505 52.443 52.037 -0.165 0.000 0.782 12 A CB -0.412 18.524 19.000 -0.107 0.000 0.816 12 A HN 0.506 nan 8.150 nan 0.000 0.477 13 S N -1.254 114.313 115.700 -0.222 0.000 2.624 13 S HA 0.435 4.907 4.470 0.003 0.000 0.263 13 S C 1.094 175.572 174.600 -0.202 0.000 1.287 13 S CA 0.052 58.142 58.200 -0.183 0.000 0.990 13 S CB 1.245 64.344 63.200 -0.168 0.000 0.950 13 S HN 0.517 nan 8.310 nan 0.000 0.561 14 G N -0.123 108.596 108.800 -0.134 0.000 3.124 14 G HA2 0.152 4.114 3.960 0.003 0.000 0.212 14 G HA3 0.152 4.114 3.960 0.003 0.000 0.212 14 G C 0.625 175.456 174.900 -0.114 0.000 1.181 14 G CA -0.499 44.532 45.100 -0.114 0.000 0.803 14 G HN 0.710 nan 8.290 nan 0.000 0.529 15 R N 0.210 120.617 120.500 -0.155 0.000 2.776 15 R HA 0.141 4.483 4.340 0.003 0.000 0.391 15 R C 1.305 177.505 176.300 -0.168 0.000 1.116 15 R CA 0.352 56.395 56.100 -0.095 0.000 1.056 15 R CB 0.336 30.636 30.300 -0.000 0.000 1.369 15 R HN 0.261 nan 8.270 nan 0.000 0.590 16 T N -3.791 110.573 114.554 -0.315 0.000 3.044 16 T HA 0.141 4.493 4.350 0.003 0.000 0.250 16 T C 1.108 175.758 174.700 -0.083 0.000 1.081 16 T CA 0.122 62.015 62.100 -0.345 0.000 1.040 16 T CB 0.631 69.169 68.868 -0.550 0.000 0.962 16 T HN 0.220 nan 8.240 nan 0.000 0.506 17 G N 0.949 109.709 108.800 -0.067 0.000 2.525 17 G HA2 0.514 4.476 3.960 0.003 0.000 0.287 17 G HA3 0.514 4.476 3.960 0.003 0.000 0.287 17 G C -0.520 174.386 174.900 0.010 0.000 1.350 17 G CA -1.263 43.825 45.100 -0.021 0.000 1.039 17 G HN 0.392 nan 8.290 nan 0.000 0.513 18 R N -0.079 120.428 120.500 0.012 0.000 2.522 18 R HA 0.127 4.469 4.340 0.003 0.000 0.284 18 R C -0.077 176.234 176.300 0.018 0.000 1.032 18 R CA 0.345 56.458 56.100 0.021 0.000 1.049 18 R CB 0.510 30.820 30.300 0.016 0.000 0.956 18 R HN 0.351 nan 8.270 nan 0.000 0.422 19 R N 2.302 122.818 120.500 0.027 0.000 2.312 19 R HA 0.179 4.520 4.340 0.003 0.000 0.311 19 R C -0.254 176.057 176.300 0.018 0.000 1.004 19 R CA -0.724 55.390 56.100 0.023 0.000 0.902 19 R CB 0.770 31.091 30.300 0.036 0.000 1.073 19 R HN 0.477 nan 8.270 nan 0.000 0.457 20 N N 1.342 120.048 118.700 0.010 0.000 2.530 20 N HA 0.117 4.859 4.740 0.003 0.000 0.273 20 N C -0.255 175.261 175.510 0.010 0.000 1.173 20 N CA -0.085 52.969 53.050 0.008 0.000 0.967 20 N CB 1.145 39.629 38.487 -0.004 0.000 1.109 20 N HN 0.637 nan 8.380 nan 0.000 0.453 21 A N 1.583 124.415 122.820 0.021 0.000 2.498 21 A HA 0.345 4.667 4.320 0.003 0.000 0.239 21 A C 0.430 178.018 177.584 0.007 0.000 1.068 21 A CA -0.204 51.853 52.037 0.033 0.000 0.766 21 A CB -0.406 18.633 19.000 0.064 0.000 1.003 21 A HN 0.686 nan 8.150 nan 0.000 0.497 22 I N -0.460 120.110 120.570 0.001 0.000 2.607 22 I HA 0.857 5.029 4.170 0.003 0.000 0.305 22 I C -0.243 175.871 176.117 -0.005 0.000 0.995 22 I CA -0.762 60.497 61.300 -0.068 0.000 1.148 22 I CB 1.962 39.934 38.000 -0.046 0.000 1.323 22 I HN 0.837 nan 8.210 nan 0.000 0.461 23 H N 0.282 119.354 119.070 0.004 0.000 3.079 23 H HA 0.584 5.142 4.556 0.002 0.000 0.356 23 H C -1.496 173.834 175.328 0.003 0.000 1.221 23 H CA -1.127 54.923 56.048 0.003 0.000 1.185 23 H CB 0.427 30.191 29.762 0.003 0.000 1.882 23 H HN 0.727 nan 8.280 nan 0.000 0.543 24 D N 0.000 120.491 120.400 0.152 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.066 54.000 0.110 0.000 0.000 24 D CB 0.000 40.841 40.800 0.069 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000