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 1atp_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 0.000 174.758 174.700 0.097 0.000 1.109 5 T CA 0.000 62.147 62.100 0.079 0.000 1.349 5 T CB 0.000 68.930 68.868 0.103 0.000 0.612 6 T N 0.449 115.066 114.554 0.105 0.000 2.652 6 T HA -0.091 4.261 4.350 0.003 0.000 0.267 6 T C 1.393 176.199 174.700 0.177 0.000 1.039 6 T CA 2.147 64.317 62.100 0.117 0.000 1.153 6 T CB -0.755 68.170 68.868 0.094 0.000 0.863 6 T HN 0.617 nan 8.240 nan 0.000 0.428 7 Y N 2.153 122.502 120.300 0.082 0.000 2.114 7 Y HA -0.177 4.374 4.550 0.001 0.000 0.282 7 Y C 2.565 178.543 175.900 0.131 0.000 1.165 7 Y CA 1.064 59.238 58.100 0.123 0.000 1.148 7 Y CB -0.872 37.637 38.460 0.081 0.000 0.972 7 Y HN 0.197 nan 8.280 nan 0.000 0.504 8 A N -0.172 122.728 122.820 0.134 0.000 1.933 8 A HA -0.195 4.126 4.320 0.003 0.000 0.218 8 A C 2.012 179.578 177.584 -0.030 0.000 1.175 8 A CA 1.951 54.002 52.037 0.024 0.000 0.628 8 A CB -0.798 18.243 19.000 0.069 0.000 0.814 8 A HN 0.538 nan 8.150 nan 0.000 0.444 9 D N -1.101 119.316 120.400 0.027 0.000 2.117 9 D HA -0.131 4.511 4.640 0.003 0.000 0.197 9 D C 1.630 177.942 176.300 0.019 0.000 0.987 9 D CA 1.277 55.293 54.000 0.026 0.000 0.829 9 D CB -0.434 40.398 40.800 0.053 0.000 0.961 9 D HN 0.449 nan 8.370 nan 0.000 0.460 10 F N 1.491 121.372 119.950 -0.115 0.000 2.075 10 F HA -0.166 4.363 4.527 0.003 0.000 0.297 10 F C 2.039 177.729 175.800 -0.185 0.000 1.113 10 F CA 0.705 58.621 58.000 -0.140 0.000 1.218 10 F CB -0.329 38.588 39.000 -0.139 0.000 0.984 10 F HN -0.167 nan 8.300 nan 0.000 0.472 11 I N 0.708 120.973 120.570 -0.509 0.000 2.657 11 I HA -0.154 4.017 4.170 0.003 0.000 0.261 11 I C 2.091 177.990 176.117 -0.365 0.000 1.212 11 I CA 1.217 62.197 61.300 -0.535 0.000 1.453 11 I CB -1.710 36.001 38.000 -0.483 0.000 1.092 11 I HN 0.276 nan 8.210 nan 0.000 0.452 12 A N -0.944 121.714 122.820 -0.271 0.000 2.390 12 A HA 0.244 4.565 4.320 0.003 0.000 0.232 12 A C 1.254 178.731 177.584 -0.177 0.000 1.233 12 A CA 0.267 52.195 52.037 -0.182 0.000 0.907 12 A CB -0.362 18.571 19.000 -0.111 0.000 0.967 12 A HN 0.400 nan 8.150 nan 0.000 0.512 13 S N -1.319 114.230 115.700 -0.252 0.000 2.655 13 S HA 0.464 4.936 4.470 0.003 0.000 0.265 13 S C 1.152 175.633 174.600 -0.198 0.000 1.240 13 S CA 0.138 58.225 58.200 -0.189 0.000 0.986 13 S CB 1.178 64.282 63.200 -0.158 0.000 0.985 13 S HN 0.512 nan 8.310 nan 0.000 0.562 14 G N -0.479 108.249 108.800 -0.119 0.000 2.985 14 G HA2 0.111 4.073 3.960 0.003 0.000 0.209 14 G HA3 0.111 4.073 3.960 0.003 0.000 0.209 14 G C 0.693 175.543 174.900 -0.084 0.000 1.165 14 G CA -0.509 44.535 45.100 -0.093 0.000 0.776 14 G HN 0.683 nan 8.290 nan 0.000 0.541 15 R N 0.866 121.310 120.500 -0.094 0.000 2.935 15 R HA 0.138 4.480 4.340 0.003 0.000 0.354 15 R C 1.351 177.618 176.300 -0.055 0.000 1.206 15 R CA 0.464 56.551 56.100 -0.022 0.000 1.082 15 R CB 0.030 30.377 30.300 0.079 0.000 1.431 15 R HN 0.291 nan 8.270 nan 0.000 0.582 16 T N -3.434 110.996 114.554 -0.207 0.000 3.051 16 T HA 0.076 4.428 4.350 0.003 0.000 0.255 16 T C 1.245 175.922 174.700 -0.039 0.000 1.085 16 T CA 0.308 62.264 62.100 -0.241 0.000 1.109 16 T CB 0.376 68.973 68.868 -0.453 0.000 0.921 16 T HN 0.241 nan 8.240 nan 0.000 0.488 17 G N 1.141 109.920 108.800 -0.036 0.000 2.553 17 G HA2 0.461 4.423 3.960 0.003 0.000 0.278 17 G HA3 0.461 4.423 3.960 0.003 0.000 0.278 17 G C -0.448 174.469 174.900 0.030 0.000 1.349 17 G CA -1.169 43.930 45.100 -0.002 0.000 1.037 17 G HN 0.454 nan 8.290 nan 0.000 0.508 18 R N -0.280 120.236 120.500 0.026 0.000 2.522 18 R HA 0.169 4.511 4.340 0.003 0.000 0.284 18 R C -0.086 176.234 176.300 0.033 0.000 1.032 18 R CA 0.332 56.452 56.100 0.033 0.000 1.049 18 R CB 0.481 30.796 30.300 0.026 0.000 0.956 18 R HN 0.382 nan 8.270 nan 0.000 0.422 19 R N 2.304 122.828 120.500 0.040 0.000 2.294 19 R HA 0.184 4.526 4.340 0.003 0.000 0.319 19 R C -0.153 176.168 176.300 0.035 0.000 0.984 19 R CA -0.454 55.669 56.100 0.038 0.000 0.861 19 R CB 1.020 31.347 30.300 0.045 0.000 1.104 19 R HN 0.596 nan 8.270 nan 0.000 0.451 20 N N 0.726 119.448 118.700 0.036 0.000 2.483 20 N HA 0.270 5.012 4.740 0.003 0.000 0.269 20 N C -0.321 175.218 175.510 0.048 0.000 1.209 20 N CA -0.445 52.631 53.050 0.043 0.000 0.969 20 N CB 1.046 39.564 38.487 0.051 0.000 1.173 20 N HN 0.556 nan 8.380 nan 0.000 0.475 21 A N 1.219 124.073 122.820 0.056 0.000 2.332 21 A HA 0.342 4.663 4.320 0.003 0.000 0.258 21 A C 0.398 178.034 177.584 0.087 0.000 1.087 21 A CA -0.476 51.596 52.037 0.059 0.000 0.802 21 A CB 0.029 19.062 19.000 0.055 0.000 1.042 21 A HN 0.684 nan 8.150 nan 0.000 0.489 22 I N -0.447 120.158 120.570 0.058 0.000 2.677 22 I HA 0.617 4.789 4.170 0.003 0.000 0.305 22 I C 0.378 176.539 176.117 0.074 0.000 0.988 22 I CA -0.650 60.660 61.300 0.018 0.000 1.260 22 I CB 1.052 39.035 38.000 -0.028 0.000 1.410 22 I HN 0.958 nan 8.210 nan 0.000 0.523 23 H N 1.965 121.038 119.070 0.004 0.000 4.305 23 H HA 0.429 4.987 4.556 0.002 0.000 0.439 23 H C -1.104 174.226 175.328 0.003 0.000 1.266 23 H CA -0.504 55.546 56.048 0.003 0.000 0.824 23 H CB -0.363 29.401 29.762 0.003 0.000 0.972 23 H HN 0.658 nan 8.280 nan 0.000 0.791 24 D N 0.000 120.468 120.400 0.114 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.003 54.000 0.005 0.000 0.000 24 D CB 0.000 40.885 40.800 0.142 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000