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 2uw8_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 0.000 174.756 174.700 0.093 0.000 1.109 5 T CA 0.000 62.152 62.100 0.086 0.000 1.349 5 T CB 0.000 68.945 68.868 0.129 0.000 0.612 6 T N 0.512 115.126 114.554 0.101 0.000 2.777 6 T HA -0.057 4.294 4.350 0.003 0.000 0.266 6 T C 1.426 176.216 174.700 0.149 0.000 1.040 6 T CA 1.935 64.094 62.100 0.099 0.000 1.141 6 T CB -0.696 68.216 68.868 0.074 0.000 0.868 6 T HN 0.653 nan 8.240 nan 0.000 0.444 7 Y N 2.423 122.765 120.300 0.069 0.000 2.114 7 Y HA -0.160 4.391 4.550 0.001 0.000 0.282 7 Y C 2.498 178.478 175.900 0.133 0.000 1.165 7 Y CA 1.092 59.258 58.100 0.109 0.000 1.148 7 Y CB -0.787 37.715 38.460 0.070 0.000 0.972 7 Y HN 0.177 nan 8.280 nan 0.000 0.504 8 A N 0.064 122.859 122.820 -0.041 0.000 1.930 8 A HA -0.165 4.157 4.320 0.003 0.000 0.217 8 A C 1.938 179.446 177.584 -0.126 0.000 1.175 8 A CA 1.856 53.803 52.037 -0.150 0.000 0.627 8 A CB -0.760 18.244 19.000 0.007 0.000 0.815 8 A HN 0.575 nan 8.150 nan 0.000 0.443 9 D N -1.041 119.342 120.400 -0.029 0.000 2.117 9 D HA -0.116 4.525 4.640 0.003 0.000 0.198 9 D C 1.611 177.911 176.300 0.001 0.000 0.982 9 D CA 1.129 55.125 54.000 -0.008 0.000 0.828 9 D CB -0.455 40.365 40.800 0.033 0.000 0.967 9 D HN 0.448 nan 8.370 nan 0.000 0.464 10 F N 1.772 121.652 119.950 -0.117 0.000 2.095 10 F HA -0.176 4.352 4.527 0.002 0.000 0.298 10 F C 2.070 177.777 175.800 -0.156 0.000 1.104 10 F CA 1.043 58.977 58.000 -0.111 0.000 1.232 10 F CB -0.173 38.779 39.000 -0.080 0.000 0.987 10 F HN -0.158 nan 8.300 nan 0.000 0.475 11 I N 0.565 120.908 120.570 -0.379 0.000 2.493 11 I HA -0.180 3.992 4.170 0.003 0.000 0.254 11 I C 2.515 178.431 176.117 -0.335 0.000 1.160 11 I CA 1.364 62.387 61.300 -0.461 0.000 1.445 11 I CB -2.058 35.646 38.000 -0.493 0.000 1.086 11 I HN 0.259 nan 8.210 nan 0.000 0.433 12 A N 0.509 123.181 122.820 -0.247 0.000 2.169 12 A HA 0.004 4.325 4.320 0.003 0.000 0.212 12 A C 1.505 178.991 177.584 -0.163 0.000 1.153 12 A CA 0.509 52.446 52.037 -0.166 0.000 0.756 12 A CB -0.415 18.518 19.000 -0.111 0.000 0.813 12 A HN 0.500 nan 8.150 nan 0.000 0.471 13 S N -1.190 114.379 115.700 -0.219 0.000 2.614 13 S HA 0.433 4.905 4.470 0.003 0.000 0.265 13 S C 1.061 175.544 174.600 -0.196 0.000 1.303 13 S CA 0.054 58.145 58.200 -0.180 0.000 1.000 13 S CB 1.277 64.376 63.200 -0.168 0.000 0.935 13 S HN 0.525 nan 8.310 nan 0.000 0.551 14 G N -0.000 108.724 108.800 -0.126 0.000 3.181 14 G HA2 0.167 4.129 3.960 0.003 0.000 0.219 14 G HA3 0.167 4.129 3.960 0.003 0.000 0.219 14 G C 0.637 175.476 174.900 -0.101 0.000 1.182 14 G CA -0.529 44.508 45.100 -0.105 0.000 0.791 14 G HN 0.714 nan 8.290 nan 0.000 0.537 15 R N 0.143 120.561 120.500 -0.138 0.000 2.776 15 R HA 0.127 4.468 4.340 0.003 0.000 0.391 15 R C 1.360 177.585 176.300 -0.124 0.000 1.116 15 R CA 0.367 56.422 56.100 -0.074 0.000 1.056 15 R CB 0.346 30.654 30.300 0.014 0.000 1.369 15 R HN 0.267 nan 8.270 nan 0.000 0.590 16 T N -3.693 110.691 114.554 -0.283 0.000 3.044 16 T HA 0.137 4.488 4.350 0.003 0.000 0.250 16 T C 1.118 175.778 174.700 -0.067 0.000 1.081 16 T CA 0.102 62.010 62.100 -0.320 0.000 1.040 16 T CB 0.611 69.148 68.868 -0.551 0.000 0.962 16 T HN 0.207 nan 8.240 nan 0.000 0.506 17 G N 1.003 109.771 108.800 -0.052 0.000 2.535 17 G HA2 0.498 4.460 3.960 0.003 0.000 0.282 17 G HA3 0.498 4.460 3.960 0.003 0.000 0.282 17 G C -0.470 174.443 174.900 0.022 0.000 1.350 17 G CA -1.234 43.860 45.100 -0.010 0.000 1.039 17 G HN 0.409 nan 8.290 nan 0.000 0.509 18 R N -0.178 120.335 120.500 0.022 0.000 2.522 18 R HA 0.156 4.497 4.340 0.003 0.000 0.284 18 R C -0.076 176.241 176.300 0.028 0.000 1.032 18 R CA 0.328 56.446 56.100 0.030 0.000 1.049 18 R CB 0.541 30.855 30.300 0.023 0.000 0.956 18 R HN 0.358 nan 8.270 nan 0.000 0.422 19 R N 2.304 122.826 120.500 0.036 0.000 2.294 19 R HA 0.197 4.538 4.340 0.003 0.000 0.319 19 R C -0.344 175.976 176.300 0.032 0.000 0.984 19 R CA -0.779 55.342 56.100 0.035 0.000 0.861 19 R CB 0.854 31.181 30.300 0.045 0.000 1.104 19 R HN 0.482 nan 8.270 nan 0.000 0.451 20 N N 1.345 120.063 118.700 0.030 0.000 2.525 20 N HA 0.138 4.879 4.740 0.003 0.000 0.271 20 N C -0.150 175.386 175.510 0.043 0.000 1.194 20 N CA -0.084 52.988 53.050 0.036 0.000 0.964 20 N CB 1.104 39.614 38.487 0.039 0.000 1.126 20 N HN 0.635 nan 8.380 nan 0.000 0.452 21 A N 1.153 124.005 122.820 0.053 0.000 2.406 21 A HA 0.384 4.705 4.320 0.003 0.000 0.243 21 A C 0.485 178.127 177.584 0.096 0.000 1.082 21 A CA -0.177 51.899 52.037 0.065 0.000 0.786 21 A CB -0.196 18.843 19.000 0.066 0.000 1.029 21 A HN 0.674 nan 8.150 nan 0.000 0.495 22 I N -1.475 119.143 120.570 0.080 0.000 3.217 22 I HA 0.857 5.029 4.170 0.003 0.000 0.308 22 I C 0.126 176.315 176.117 0.119 0.000 1.091 22 I CA -0.586 60.736 61.300 0.038 0.000 1.013 22 I CB 1.645 39.622 38.000 -0.038 0.000 1.250 22 I HN 0.909 nan 8.210 nan 0.000 0.496 23 H N -1.891 117.182 119.070 0.004 0.000 2.904 23 H HA 0.414 4.971 4.556 0.002 0.000 0.290 23 H C -1.563 173.767 175.328 0.003 0.000 1.437 23 H CA -0.774 55.276 56.048 0.003 0.000 1.147 23 H CB 0.223 29.986 29.762 0.003 0.000 1.824 23 H HN 0.640 nan 8.280 nan 0.000 0.505 24 D N 0.000 120.471 120.400 0.119 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.037 54.000 0.062 0.000 0.000 24 D CB 0.000 40.837 40.800 0.062 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000