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 3hxi_1_C DATA FIRST_RESID 4 DATA SEQUENCE GRIIYDRKFL MECR 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 4 G C 0.000 174.869 174.900 -0.051 0.000 0.946 4 G CA 0.000 45.076 45.100 -0.041 0.000 0.502 5 R N 2.653 123.120 120.500 -0.055 0.000 2.489 5 R HA 0.324 4.653 4.340 -0.018 0.000 0.287 5 R C 0.259 176.493 176.300 -0.110 0.000 1.053 5 R CA -0.238 55.822 56.100 -0.065 0.000 1.036 5 R CB 0.305 30.572 30.300 -0.054 0.000 0.966 5 R HN 0.429 nan 8.270 nan 0.000 0.432 6 I N 6.810 127.299 120.570 -0.133 0.000 2.379 6 I HA 0.170 4.329 4.170 -0.018 0.000 0.290 6 I C 0.041 175.952 176.117 -0.343 0.000 1.063 6 I CA -0.014 61.133 61.300 -0.255 0.000 1.351 6 I CB 0.623 38.498 38.000 -0.208 0.000 1.410 6 I HN 0.479 nan 8.210 nan 0.000 0.505 7 I N 7.015 127.310 120.570 -0.459 0.000 2.498 7 I HA 0.364 4.523 4.170 -0.018 0.000 0.290 7 I C -1.205 174.642 176.117 -0.449 0.000 1.032 7 I CA -0.720 60.382 61.300 -0.330 0.000 1.073 7 I CB 1.758 39.661 38.000 -0.163 0.000 1.251 7 I HN 0.355 nan 8.210 nan 0.000 0.426 8 Y N 3.184 123.507 120.300 0.039 0.000 2.361 8 Y HA 0.312 4.854 4.550 -0.012 0.000 0.337 8 Y C -0.119 175.838 175.900 0.095 0.000 0.965 8 Y CA -1.472 56.681 58.100 0.088 0.000 1.091 8 Y CB 1.259 39.838 38.460 0.199 0.000 1.182 8 Y HN 0.578 nan 8.280 nan 0.000 0.450 9 D N 0.883 121.430 120.400 0.245 0.000 2.383 9 D HA 0.172 4.801 4.640 -0.018 0.000 0.248 9 D C 1.169 177.578 176.300 0.181 0.000 1.170 9 D CA -0.778 53.322 54.000 0.167 0.000 0.977 9 D CB 0.806 41.673 40.800 0.112 0.000 1.120 9 D HN 0.652 nan 8.370 nan 0.000 0.481 10 R N 0.254 120.822 120.500 0.114 0.000 2.120 10 R HA -0.150 4.180 4.340 -0.018 0.000 0.234 10 R C 1.760 178.105 176.300 0.076 0.000 1.123 10 R CA 0.965 57.114 56.100 0.082 0.000 0.975 10 R CB -0.341 29.990 30.300 0.051 0.000 0.866 10 R HN 0.450 nan 8.270 nan 0.000 0.446 11 K N 0.520 120.978 120.400 0.097 0.000 2.026 11 K HA -0.193 4.117 4.320 -0.018 0.000 0.208 11 K C 1.872 178.537 176.600 0.109 0.000 1.048 11 K CA 1.752 58.092 56.287 0.088 0.000 0.929 11 K CB -0.244 32.314 32.500 0.097 0.000 0.713 11 K HN 0.253 nan 8.250 nan 0.000 0.439 12 F N 1.614 121.580 119.950 0.027 0.000 2.113 12 F HA -0.162 4.362 4.527 -0.005 0.000 0.297 12 F C 1.887 177.671 175.800 -0.028 0.000 1.103 12 F CA 1.149 59.158 58.000 0.015 0.000 1.248 12 F CB -0.045 38.991 39.000 0.061 0.000 0.999 12 F HN -0.025 nan 8.300 nan 0.000 0.475 13 L N -0.283 120.912 121.223 -0.046 0.000 2.042 13 L HA -0.293 4.036 4.340 -0.018 0.000 0.210 13 L C 2.480 179.229 176.870 -0.201 0.000 1.076 13 L CA 1.635 56.374 54.840 -0.169 0.000 0.749 13 L CB -0.635 41.411 42.059 -0.023 0.000 0.893 13 L HN 0.263 nan 8.230 nan 0.000 0.432 14 M N -1.038 118.491 119.600 -0.118 0.000 2.254 14 M HA -0.162 4.307 4.480 -0.018 0.000 0.265 14 M C 2.059 178.277 176.300 -0.137 0.000 1.066 14 M CA 1.397 56.636 55.300 -0.101 0.000 1.123 14 M CB -0.254 32.317 32.600 -0.048 0.000 1.388 14 M HN 0.188 nan 8.290 nan 0.000 0.425 15 E N -0.165 119.927 120.200 -0.180 0.000 2.110 15 E HA -0.192 4.147 4.350 -0.018 0.000 0.193 15 E C 2.016 178.459 176.600 -0.262 0.000 0.988 15 E CA 1.358 57.642 56.400 -0.193 0.000 0.804 15 E CB -0.102 29.488 29.700 -0.183 0.000 0.745 15 E HN 0.548 nan 8.360 nan 0.000 0.458 16 C N 0.587 119.640 119.300 -0.411 0.000 2.435 16 C HA -0.013 4.437 4.460 -0.018 0.000 0.279 16 C C 1.782 176.645 174.990 -0.212 0.000 1.321 16 C CA -0.284 58.516 59.018 -0.364 0.000 1.752 16 C CB -0.924 26.519 27.740 -0.495 0.000 1.959 16 C HN 0.330 nan 8.230 nan 0.000 0.500 17 R N 0.000 120.395 120.500 -0.176 0.000 2.786 17 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 17 R CA 0.000 56.032 56.100 -0.113 0.000 0.921 17 R CB 0.000 30.247 30.300 -0.089 0.000 0.687 17 R HN 0.000 nan 8.270 nan 0.000 0.535