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 3o45_1_C DATA FIRST_RESID 428 DATA SEQUENCE NRGIIKTFSN 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 0.004 0.000 0.885 428 N CB 0.000 38.489 38.487 0.003 0.000 1.341 429 R N 1.753 122.256 120.500 0.004 0.000 2.297 429 R HA 0.368 4.708 4.340 -0.000 0.000 0.197 429 R C 1.236 177.538 176.300 0.004 0.000 0.943 429 R CA 0.762 56.864 56.100 0.004 0.000 1.038 429 R CB -0.649 29.653 30.300 0.005 0.000 0.957 429 R HN 0.823 nan 8.270 nan 0.000 0.484 430 G N 1.390 110.193 108.800 0.005 0.000 2.496 430 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.243 430 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.243 430 G C -0.133 174.773 174.900 0.010 0.000 1.176 430 G CA -0.382 44.721 45.100 0.006 0.000 0.940 430 G HN 0.161 nan 8.290 nan 0.000 0.573 431 I N 2.446 123.022 120.570 0.010 0.000 2.471 431 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 431 I C 1.787 177.914 176.117 0.018 0.000 1.079 431 I CA 0.468 61.779 61.300 0.018 0.000 1.398 431 I CB 0.711 38.722 38.000 0.018 0.000 1.403 431 I HN 0.568 nan 8.210 nan 0.000 0.530 432 I N 2.228 122.811 120.570 0.022 0.000 4.057 432 I HA 0.320 4.490 4.170 -0.000 0.000 0.334 432 I C 0.130 176.263 176.117 0.027 0.000 1.308 432 I CA -0.019 61.293 61.300 0.020 0.000 1.125 432 I CB 0.033 38.043 38.000 0.016 0.000 1.034 432 I HN 0.415 nan 8.210 nan 0.000 0.401 433 K N 2.329 122.752 120.400 0.039 0.000 2.581 433 K HA 0.379 4.699 4.320 -0.000 0.000 0.249 433 K C -0.416 176.236 176.600 0.087 0.000 0.966 433 K CA -0.387 55.931 56.287 0.052 0.000 0.811 433 K CB 2.565 35.091 32.500 0.044 0.000 1.223 433 K HN 0.199 nan 8.250 nan 0.000 0.438 434 T N -1.293 113.320 114.554 0.098 0.000 2.888 434 T HA 0.466 4.816 4.350 -0.000 0.000 0.283 434 T C 0.493 175.362 174.700 0.282 0.000 1.013 434 T CA -0.719 61.478 62.100 0.161 0.000 0.938 434 T CB 0.292 69.204 68.868 0.073 0.000 1.298 434 T HN 0.280 nan 8.240 nan 0.000 0.580 435 F N 1.045 120.995 119.950 -0.000 0.000 2.563 435 F HA 0.307 4.834 4.527 -0.000 0.000 0.363 435 F C 1.325 177.125 175.800 -0.000 0.000 1.123 435 F CA -0.338 57.662 58.000 -0.000 0.000 1.307 435 F CB 0.692 39.692 39.000 -0.000 0.000 1.115 435 F HN 0.517 nan 8.300 nan 0.000 0.592 436 S N 3.380 119.132 115.700 0.086 0.000 2.552 436 S HA 0.331 4.801 4.470 -0.000 0.000 0.314 436 S C -0.692 173.915 174.600 0.011 0.000 1.099 436 S CA -0.786 57.439 58.200 0.042 0.000 1.070 436 S CB 0.909 64.115 63.200 0.009 0.000 0.998 436 S HN 0.648 nan 8.310 nan 0.000 0.474 437 N N 0.000 118.720 118.700 0.033 0.000 1.763 437 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 437 N CA 0.000 53.063 53.050 0.022 0.000 0.885 437 N CB 0.000 38.514 38.487 0.045 0.000 1.341 437 N HN 0.000 nan 8.380 nan 0.000 0.667