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 3o41_1_C DATA FIRST_RESID 428 DATA SEQUENCE NRGIIKTFS 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 428 N HA 0.000 nan 4.740 nan 0.000 0.220 428 N C 0.000 175.512 175.510 0.003 0.000 1.280 428 N CA 0.000 53.052 53.050 0.003 0.000 0.885 428 N CB 0.000 38.489 38.487 0.003 0.000 1.341 429 R N 1.761 122.263 120.500 0.004 0.000 2.334 429 R HA 0.395 4.735 4.340 -0.000 0.000 0.220 429 R C 1.097 177.399 176.300 0.004 0.000 0.917 429 R CA 0.568 56.670 56.100 0.004 0.000 1.073 429 R CB -0.542 29.760 30.300 0.004 0.000 1.056 429 R HN 0.826 nan 8.270 nan 0.000 0.506 430 G N 1.473 110.276 108.800 0.004 0.000 2.553 430 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.242 430 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.242 430 G C -0.014 174.891 174.900 0.008 0.000 1.277 430 G CA -0.478 44.624 45.100 0.004 0.000 0.910 430 G HN 0.197 nan 8.290 nan 0.000 0.576 431 I N 1.725 122.300 120.570 0.008 0.000 2.683 431 I HA 0.178 4.348 4.170 -0.000 0.000 0.286 431 I C 1.893 178.020 176.117 0.017 0.000 1.175 431 I CA 1.013 62.323 61.300 0.016 0.000 1.429 431 I CB 0.472 38.481 38.000 0.015 0.000 1.371 431 I HN 0.577 nan 8.210 nan 0.000 0.569 432 I N 1.908 122.491 120.570 0.022 0.000 4.227 432 I HA 0.322 4.492 4.170 -0.000 0.000 0.334 432 I C -0.012 176.121 176.117 0.027 0.000 1.341 432 I CA -0.140 61.172 61.300 0.020 0.000 1.123 432 I CB 0.109 38.119 38.000 0.016 0.000 1.097 432 I HN 0.389 nan 8.210 nan 0.000 0.399 433 K N 2.400 122.824 120.400 0.039 0.000 2.507 433 K HA 0.430 4.750 4.320 -0.000 0.000 0.251 433 K C -0.338 176.313 176.600 0.084 0.000 0.943 433 K CA -0.443 55.874 56.287 0.051 0.000 0.794 433 K CB 2.650 35.176 32.500 0.044 0.000 1.188 433 K HN 0.179 nan 8.250 nan 0.000 0.428 434 T N -1.364 113.248 114.554 0.096 0.000 2.920 434 T HA 0.453 4.803 4.350 -0.000 0.000 0.292 434 T C 0.375 175.241 174.700 0.276 0.000 1.093 434 T CA -0.690 61.503 62.100 0.155 0.000 0.944 434 T CB 0.207 69.118 68.868 0.071 0.000 1.605 434 T HN 0.297 nan 8.240 nan 0.000 0.590 435 F N 0.847 120.797 119.950 -0.000 0.000 2.471 435 F HA 0.451 4.978 4.527 -0.000 0.000 0.353 435 F C 1.254 177.054 175.800 -0.000 0.000 1.113 435 F CA -0.431 57.569 58.000 -0.000 0.000 1.262 435 F CB 1.193 40.193 39.000 -0.000 0.000 1.146 435 F HN 0.582 nan 8.300 nan 0.000 0.578 436 S N 0.000 115.737 115.700 0.062 0.000 2.498 436 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 436 S CA 0.000 58.216 58.200 0.026 0.000 1.107 436 S CB 0.000 63.203 63.200 0.004 0.000 0.593 436 S HN 0.000 nan 8.310 nan 0.000 0.517