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 1h15_1_F DATA FIRST_RESID 628 DATA SEQUENCE GGVYHFVKKH VHES 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 628 G HA2 0.000 nan 3.960 nan 0.000 0.244 628 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 628 G C 0.000 174.819 174.900 -0.135 0.000 0.946 628 G CA 0.000 45.039 45.100 -0.102 0.000 0.502 629 G N -2.280 106.434 108.800 -0.143 0.000 2.217 629 G HA2 0.461 4.421 3.960 0.000 0.000 0.126 629 G HA3 0.461 4.421 3.960 0.000 0.000 0.126 629 G C -1.470 173.337 174.900 -0.156 0.000 1.293 629 G CA 0.616 45.636 45.100 -0.133 0.000 1.219 629 G HN 1.759 nan 8.290 nan 0.000 0.477 630 V N 0.603 120.421 119.914 -0.160 0.000 2.760 630 V HA 0.614 4.734 4.120 0.000 0.000 0.309 630 V C -1.114 174.934 176.094 -0.076 0.000 1.077 630 V CA -0.858 61.392 62.300 -0.083 0.000 0.910 630 V CB 1.765 33.625 31.823 0.062 0.000 1.008 630 V HN 0.656 nan 8.190 nan 0.000 0.424 631 Y N 2.920 123.289 120.300 0.115 0.000 2.309 631 Y HA 0.398 4.948 4.550 0.000 0.000 0.327 631 Y C 0.826 176.926 175.900 0.333 0.000 1.172 631 Y CA -0.051 58.130 58.100 0.135 0.000 1.280 631 Y CB 0.488 39.010 38.460 0.104 0.000 1.234 631 Y HN 0.569 nan 8.280 nan 0.000 0.512 632 H N 3.656 122.912 119.070 0.311 0.000 2.457 632 H HA 0.398 4.955 4.556 0.000 0.000 0.335 632 H C -1.140 174.335 175.328 0.244 0.000 1.115 632 H CA -0.993 55.180 56.048 0.208 0.000 1.219 632 H CB 1.301 31.116 29.762 0.088 0.000 1.471 632 H HN 0.525 nan 8.280 nan 0.000 0.491 633 F N 0.438 120.481 119.950 0.156 0.000 2.520 633 F HA 0.503 5.030 4.527 0.000 0.000 0.322 633 F C -1.046 174.781 175.800 0.045 0.000 1.103 633 F CA -1.257 56.788 58.000 0.075 0.000 0.926 633 F CB 0.204 39.226 39.000 0.036 0.000 1.154 633 F HN 0.120 nan 8.300 nan 0.000 0.453 634 V N 2.851 122.756 119.914 -0.014 0.000 2.811 634 V HA 0.207 4.327 4.120 0.000 0.000 0.302 634 V C 0.201 176.218 176.094 -0.128 0.000 1.063 634 V CA -0.787 61.448 62.300 -0.109 0.000 1.088 634 V CB 0.645 32.466 31.823 -0.003 0.000 0.982 634 V HN 0.779 nan 8.190 nan 0.000 0.485 635 K N 2.081 122.352 120.400 -0.215 0.000 2.130 635 K HA 0.451 4.771 4.320 0.000 0.000 0.268 635 K C -0.407 176.000 176.600 -0.322 0.000 0.983 635 K CA -0.963 55.184 56.287 -0.234 0.000 0.893 635 K CB 1.183 33.486 32.500 -0.328 0.000 1.066 635 K HN 0.468 nan 8.250 nan 0.000 0.450 636 K N 2.910 123.159 120.400 -0.252 0.000 2.312 636 K HA 0.108 4.428 4.320 0.000 0.000 0.287 636 K C -1.008 175.372 176.600 -0.368 0.000 1.062 636 K CA 0.024 56.187 56.287 -0.207 0.000 0.934 636 K CB 0.392 32.855 32.500 -0.061 0.000 1.027 636 K HN 0.488 nan 8.250 nan 0.000 0.478 637 H N 2.520 121.610 119.070 0.033 0.000 2.529 637 H HA 0.374 4.930 4.556 0.000 0.000 0.348 637 H C -0.969 174.387 175.328 0.047 0.000 1.079 637 H CA -0.792 55.276 56.048 0.033 0.000 1.198 637 H CB 1.782 31.555 29.762 0.019 0.000 1.521 637 H HN 0.349 nan 8.280 nan 0.000 0.514 638 V N 3.262 123.274 119.914 0.163 0.000 2.732 638 V HA 0.277 4.397 4.120 0.000 0.000 0.310 638 V C -0.978 175.221 176.094 0.175 0.000 1.053 638 V CA -0.520 61.858 62.300 0.130 0.000 0.957 638 V CB 1.820 33.689 31.823 0.076 0.000 1.018 638 V HN 0.887 nan 8.190 nan 0.000 0.452 639 H N 3.690 122.783 119.070 0.040 0.000 3.092 639 H HA 0.426 4.982 4.556 0.000 0.000 0.308 639 H C -0.451 174.889 175.328 0.020 0.000 1.047 639 H CA -0.319 55.746 56.048 0.028 0.000 1.466 639 H CB 1.064 30.840 29.762 0.023 0.000 1.597 639 H HN 0.770 nan 8.280 nan 0.000 0.512 640 E N 4.066 124.074 120.200 -0.319 0.000 2.289 640 E HA 0.404 4.754 4.350 0.000 0.000 0.278 640 E C -0.614 175.688 176.600 -0.496 0.000 1.032 640 E CA -0.327 55.892 56.400 -0.302 0.000 0.854 640 E CB 0.674 30.290 29.700 -0.139 0.000 1.046 640 E HN 0.703 nan 8.360 nan 0.000 0.409 641 S N 0.000 115.493 115.700 -0.345 0.000 2.498 641 S HA 0.000 4.470 4.470 0.000 0.000 0.327 641 S CA 0.000 58.056 58.200 -0.241 0.000 1.107 641 S CB 0.000 63.102 63.200 -0.163 0.000 0.593 641 S HN 0.000 nan 8.310 nan 0.000 0.517