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 3ow3_1_B DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIH 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 0.000 174.761 174.700 0.102 0.000 1.109 5 T CA 0.000 62.154 62.100 0.089 0.000 1.349 5 T CB 0.000 68.944 68.868 0.127 0.000 0.612 6 T N 0.517 115.132 114.554 0.103 0.000 2.788 6 T HA -0.075 4.276 4.350 0.000 0.000 0.268 6 T C 1.405 176.198 174.700 0.156 0.000 1.044 6 T CA 1.960 64.122 62.100 0.102 0.000 1.139 6 T CB -0.677 68.234 68.868 0.073 0.000 0.867 6 T HN 0.653 nan 8.240 nan 0.000 0.454 7 Y N 2.315 122.658 120.300 0.073 0.000 2.128 7 Y HA -0.139 4.411 4.550 -0.000 0.000 0.284 7 Y C 2.519 178.502 175.900 0.139 0.000 1.154 7 Y CA 1.125 59.295 58.100 0.118 0.000 1.149 7 Y CB -0.747 37.756 38.460 0.073 0.000 0.976 7 Y HN 0.180 nan 8.280 nan 0.000 0.505 8 A N 0.191 123.052 122.820 0.070 0.000 1.902 8 A HA -0.198 4.122 4.320 0.000 0.000 0.217 8 A C 1.934 179.465 177.584 -0.088 0.000 1.181 8 A CA 2.012 54.014 52.037 -0.058 0.000 0.623 8 A CB -0.851 18.186 19.000 0.063 0.000 0.818 8 A HN 0.577 nan 8.150 nan 0.000 0.443 9 D N -1.187 119.209 120.400 -0.006 0.000 2.144 9 D HA -0.113 4.527 4.640 0.000 0.000 0.200 9 D C 1.602 177.906 176.300 0.006 0.000 0.978 9 D CA 1.141 55.143 54.000 0.004 0.000 0.833 9 D CB -0.431 40.393 40.800 0.040 0.000 0.961 9 D HN 0.462 nan 8.370 nan 0.000 0.470 10 F N 1.658 121.531 119.950 -0.129 0.000 2.075 10 F HA -0.157 4.370 4.527 0.000 0.000 0.297 10 F C 2.067 177.754 175.800 -0.189 0.000 1.113 10 F CA 0.936 58.854 58.000 -0.136 0.000 1.218 10 F CB -0.202 38.727 39.000 -0.118 0.000 0.984 10 F HN -0.178 nan 8.300 nan 0.000 0.472 11 I N 0.813 121.133 120.570 -0.416 0.000 2.423 11 I HA -0.222 3.948 4.170 0.000 0.000 0.254 11 I C 2.459 178.366 176.117 -0.351 0.000 1.151 11 I CA 1.452 62.456 61.300 -0.494 0.000 1.421 11 I CB -2.171 35.510 38.000 -0.531 0.000 1.079 11 I HN 0.278 nan 8.210 nan 0.000 0.431 12 A N 0.194 122.863 122.820 -0.253 0.000 2.251 12 A HA 0.068 4.388 4.320 0.000 0.000 0.209 12 A C 1.423 178.906 177.584 -0.168 0.000 1.187 12 A CA 0.405 52.341 52.037 -0.168 0.000 0.823 12 A CB -0.350 18.588 19.000 -0.104 0.000 0.846 12 A HN 0.483 nan 8.150 nan 0.000 0.486 13 S N -1.500 114.060 115.700 -0.235 0.000 2.669 13 S HA 0.484 4.954 4.470 0.000 0.000 0.270 13 S C 1.067 175.543 174.600 -0.207 0.000 1.225 13 S CA 0.074 58.161 58.200 -0.188 0.000 0.991 13 S CB 1.298 64.395 63.200 -0.172 0.000 0.987 13 S HN 0.479 nan 8.310 nan 0.000 0.552 14 G N -0.333 108.385 108.800 -0.136 0.000 3.088 14 G HA2 0.155 4.115 3.960 0.000 0.000 0.212 14 G HA3 0.155 4.115 3.960 0.000 0.000 0.212 14 G C 0.656 175.488 174.900 -0.114 0.000 1.173 14 G CA -0.488 44.544 45.100 -0.113 0.000 0.779 14 G HN 0.686 nan 8.290 nan 0.000 0.540 15 R N 0.381 120.789 120.500 -0.152 0.000 2.816 15 R HA 0.141 4.481 4.340 0.000 0.000 0.382 15 R C 1.369 177.586 176.300 -0.139 0.000 1.140 15 R CA 0.365 56.411 56.100 -0.091 0.000 1.050 15 R CB 0.357 30.658 30.300 0.003 0.000 1.396 15 R HN 0.284 nan 8.270 nan 0.000 0.583 16 T N -3.916 110.475 114.554 -0.271 0.000 3.044 16 T HA 0.138 4.488 4.350 0.000 0.000 0.250 16 T C 1.099 175.759 174.700 -0.066 0.000 1.081 16 T CA 0.032 61.955 62.100 -0.295 0.000 1.040 16 T CB 0.655 69.220 68.868 -0.504 0.000 0.962 16 T HN 0.204 nan 8.240 nan 0.000 0.506 17 G N 1.009 109.775 108.800 -0.056 0.000 2.543 17 G HA2 0.511 4.471 3.960 0.000 0.000 0.290 17 G HA3 0.511 4.471 3.960 0.000 0.000 0.290 17 G C -0.472 174.435 174.900 0.011 0.000 1.310 17 G CA -1.230 43.859 45.100 -0.017 0.000 1.025 17 G HN 0.401 nan 8.290 nan 0.000 0.502 18 R N -0.157 120.351 120.500 0.013 0.000 2.585 18 R HA 0.113 4.453 4.340 0.000 0.000 0.275 18 R C -0.032 176.276 176.300 0.013 0.000 1.018 18 R CA 0.461 56.572 56.100 0.018 0.000 1.072 18 R CB 0.477 30.785 30.300 0.013 0.000 0.953 18 R HN 0.367 nan 8.270 nan 0.000 0.419 19 R N 2.091 122.601 120.500 0.017 0.000 2.407 19 R HA 0.160 4.500 4.340 0.000 0.000 0.303 19 R C -0.331 175.968 176.300 -0.001 0.000 0.981 19 R CA -0.556 55.550 56.100 0.010 0.000 0.905 19 R CB 1.257 31.570 30.300 0.020 0.000 1.099 19 R HN 0.612 nan 8.270 nan 0.000 0.459 20 N N 0.704 119.397 118.700 -0.011 0.000 2.530 20 N HA 0.196 4.936 4.740 0.000 0.000 0.273 20 N C -0.351 175.130 175.510 -0.049 0.000 1.173 20 N CA -0.374 52.662 53.050 -0.023 0.000 0.967 20 N CB 1.132 39.604 38.487 -0.025 0.000 1.109 20 N HN 0.573 nan 8.380 nan 0.000 0.453 21 A N 2.220 125.008 122.820 -0.054 0.000 2.466 21 A HA 0.197 4.517 4.320 0.000 0.000 0.238 21 A C 0.512 177.967 177.584 -0.214 0.000 1.074 21 A CA -0.265 51.719 52.037 -0.089 0.000 0.774 21 A CB -0.151 18.819 19.000 -0.051 0.000 1.015 21 A HN 0.737 nan 8.150 nan 0.000 0.498 22 I N -0.157 120.268 120.570 -0.241 0.000 2.783 22 I HA 0.641 4.811 4.170 0.000 0.000 0.312 22 I C 0.022 175.909 176.117 -0.382 0.000 0.988 22 I CA -0.812 60.235 61.300 -0.422 0.000 1.182 22 I CB 1.248 39.123 38.000 -0.209 0.000 1.368 22 I HN 0.828 nan 8.210 nan 0.000 0.511 23 H N 0.000 119.072 119.070 0.004 0.000 2.539 23 H HA 0.000 4.556 4.556 0.000 0.000 0.296 23 H CA 0.000 56.050 56.048 0.003 0.000 1.023 23 H CB 0.000 29.764 29.762 0.003 0.000 1.292 23 H HN 0.000 nan 8.280 nan 0.000 0.496