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_P DATA FIRST_RESID 427 DATA SEQUENCE KNRGIIKTFS NG 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 427 K HA 0.000 nan 4.320 nan 0.000 0.191 427 K C 0.000 176.595 176.600 -0.008 0.000 0.988 427 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 427 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 428 N N 2.194 120.889 118.700 -0.008 0.000 2.452 428 N HA 0.110 4.917 4.740 0.111 0.000 0.266 428 N C 0.371 175.874 175.510 -0.012 0.000 1.175 428 N CA -0.280 52.764 53.050 -0.010 0.000 0.945 428 N CB 0.811 39.292 38.487 -0.010 0.000 1.063 428 N HN 0.421 nan 8.380 nan 0.000 0.472 429 R N 2.670 123.161 120.500 -0.014 0.000 2.265 429 R HA 0.219 4.626 4.340 0.111 0.000 0.194 429 R C 1.076 177.364 176.300 -0.020 0.000 0.931 429 R CA 0.564 56.654 56.100 -0.016 0.000 1.032 429 R CB -0.648 29.642 30.300 -0.016 0.000 0.980 429 R HN 0.844 nan 8.270 nan 0.000 0.497 430 G N 1.642 110.430 108.800 -0.021 0.000 2.512 430 G HA2 -0.269 3.758 3.960 0.111 0.000 0.240 430 G HA3 -0.269 3.758 3.960 0.111 0.000 0.240 430 G C -0.191 174.687 174.900 -0.036 0.000 1.246 430 G CA -0.467 44.617 45.100 -0.027 0.000 0.919 430 G HN 0.092 nan 8.290 nan 0.000 0.577 431 I N 2.464 123.006 120.570 -0.048 0.000 2.581 431 I HA 0.133 4.370 4.170 0.111 0.000 0.285 431 I C 1.987 178.068 176.117 -0.059 0.000 1.129 431 I CA 0.634 61.894 61.300 -0.066 0.000 1.397 431 I CB -0.034 37.907 38.000 -0.098 0.000 1.399 431 I HN 0.645 nan 8.210 nan 0.000 0.537 432 I N 3.006 123.544 120.570 -0.053 0.000 3.941 432 I HA 0.232 4.469 4.170 0.111 0.000 0.321 432 I C 0.294 176.382 176.117 -0.047 0.000 1.284 432 I CA 0.161 61.435 61.300 -0.042 0.000 1.226 432 I CB 0.127 38.108 38.000 -0.031 0.000 1.045 432 I HN 0.391 nan 8.210 nan 0.000 0.420 433 K N 2.083 122.444 120.400 -0.065 0.000 2.581 433 K HA 0.357 4.744 4.320 0.111 0.000 0.249 433 K C -0.378 176.147 176.600 -0.124 0.000 0.966 433 K CA -0.386 55.860 56.287 -0.069 0.000 0.811 433 K CB 2.433 34.907 32.500 -0.045 0.000 1.223 433 K HN 0.197 nan 8.250 nan 0.000 0.438 434 T N -1.248 113.222 114.554 -0.140 0.000 2.920 434 T HA 0.475 4.892 4.350 0.111 0.000 0.292 434 T C 0.439 175.022 174.700 -0.195 0.000 1.093 434 T CA -0.658 61.277 62.100 -0.275 0.000 0.944 434 T CB 0.067 68.794 68.868 -0.234 0.000 1.605 434 T HN 0.239 nan 8.240 nan 0.000 0.590 435 F N 1.277 121.227 119.950 -0.000 0.000 2.518 435 F HA 0.402 4.929 4.527 -0.000 0.000 0.359 435 F C 0.977 176.777 175.800 -0.000 0.000 1.118 435 F CA -0.399 57.601 58.000 -0.000 0.000 1.287 435 F CB 0.625 39.626 39.000 -0.000 0.000 1.132 435 F HN 0.397 nan 8.300 nan 0.000 0.587 436 S N 2.016 117.844 115.700 0.215 0.000 2.502 436 S HA 0.272 4.809 4.470 0.111 0.000 0.304 436 S C -0.775 173.875 174.600 0.083 0.000 1.097 436 S CA -0.943 57.324 58.200 0.113 0.000 1.045 436 S CB 1.506 64.750 63.200 0.073 0.000 1.019 436 S HN 0.530 nan 8.310 nan 0.000 0.481 437 N N 1.287 120.020 118.700 0.054 0.000 2.515 437 N HA 0.608 5.414 4.740 0.111 0.000 0.279 437 N C 0.356 175.875 175.510 0.016 0.000 1.164 437 N CA -0.008 53.057 53.050 0.025 0.000 0.982 437 N CB 0.929 39.426 38.487 0.016 0.000 1.170 437 N HN 0.714 nan 8.380 nan 0.000 0.474 438 G N 0.000 108.802 108.800 0.004 0.000 5.446 438 G HA2 0.000 4.027 3.960 0.111 0.000 0.244 438 G HA3 0.000 4.027 3.960 0.111 0.000 0.244 438 G CA 0.000 45.102 45.100 0.003 0.000 0.502 438 G HN 0.000 nan 8.290 nan 0.000 0.925