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 1h26_1_E DATA FIRST_RESID 378 DATA SEQUENCE SRHKKLMFK 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 378 S HA 0.000 nan 4.470 nan 0.000 0.327 378 S C 0.000 174.666 174.600 0.110 0.000 1.055 378 S CA 0.000 58.255 58.200 0.091 0.000 1.107 378 S CB 0.000 63.240 63.200 0.066 0.000 0.593 379 R N 3.340 123.922 120.500 0.136 0.000 2.316 379 R HA 0.024 4.364 4.340 -0.000 0.000 0.202 379 R C 0.530 176.830 176.300 0.000 0.000 1.029 379 R CA 0.674 56.793 56.100 0.032 0.000 1.018 379 R CB -0.658 29.614 30.300 -0.047 0.000 0.888 379 R HN 0.715 nan 8.270 nan 0.000 0.471 380 H N 2.482 121.543 119.070 -0.015 0.000 2.607 380 H HA 0.071 4.627 4.556 0.000 0.000 0.288 380 H C 0.002 175.317 175.328 -0.022 0.000 1.058 380 H CA -0.138 55.901 56.048 -0.015 0.000 1.178 380 H CB -0.066 29.689 29.762 -0.012 0.000 1.340 380 H HN 0.286 nan 8.280 nan 0.000 0.591 381 K N 1.684 122.124 120.400 0.067 0.000 2.295 381 K HA 0.108 4.428 4.320 -0.000 0.000 0.270 381 K C 0.158 176.751 176.600 -0.012 0.000 1.011 381 K CA -0.515 55.780 56.287 0.014 0.000 0.953 381 K CB 1.520 34.008 32.500 -0.020 0.000 0.956 381 K HN 0.021 nan 8.250 nan 0.000 0.477 382 K N 3.841 124.225 120.400 -0.026 0.000 2.276 382 K HA 0.115 4.435 4.320 -0.000 0.000 0.283 382 K C -0.670 175.865 176.600 -0.108 0.000 1.044 382 K CA -0.486 55.773 56.287 -0.045 0.000 0.944 382 K CB 0.483 32.964 32.500 -0.031 0.000 1.012 382 K HN 0.594 nan 8.250 nan 0.000 0.472 383 L N 5.126 126.249 121.223 -0.168 0.000 2.360 383 L HA 0.182 4.522 4.340 -0.000 0.000 0.276 383 L C 0.006 176.609 176.870 -0.445 0.000 1.121 383 L CA -0.399 54.206 54.840 -0.392 0.000 0.845 383 L CB 0.823 42.532 42.059 -0.583 0.000 1.143 383 L HN 0.530 nan 8.230 nan 0.000 0.452 384 M N 4.395 123.748 119.600 -0.412 0.000 2.055 384 M HA 0.211 4.691 4.480 -0.000 0.000 0.347 384 M C 0.044 176.177 176.300 -0.280 0.000 1.123 384 M CA 0.166 55.319 55.300 -0.247 0.000 1.035 384 M CB 0.449 32.973 32.600 -0.126 0.000 1.484 384 M HN 0.446 nan 8.290 nan 0.000 0.428 385 F N 1.661 121.613 119.950 0.003 0.000 2.727 385 F HA 0.208 4.735 4.527 -0.000 0.000 0.302 385 F C 0.667 176.468 175.800 0.002 0.000 1.097 385 F CA -0.113 57.889 58.000 0.003 0.000 1.330 385 F CB 0.432 39.433 39.000 0.002 0.000 1.084 385 F HN 0.534 nan 8.300 nan 0.000 0.578 386 K N 0.000 120.482 120.400 0.137 0.000 2.780 386 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 386 K CA 0.000 56.334 56.287 0.079 0.000 0.838 386 K CB 0.000 32.539 32.500 0.066 0.000 1.064 386 K HN 0.000 nan 8.250 nan 0.000 0.543