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 1s7x_1_C DATA FIRST_RESID 1 DATA SEQUENCE KAVFNFATM 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.629 176.600 0.049 0.000 0.988 1 K CA 0.000 56.310 56.287 0.039 0.000 0.838 1 K CB 0.000 32.526 32.500 0.044 0.000 1.064 2 A N 2.489 125.345 122.820 0.060 0.000 2.371 2 A HA 0.372 4.693 4.320 0.000 0.000 0.257 2 A C 0.024 177.674 177.584 0.110 0.000 1.089 2 A CA -0.393 51.687 52.037 0.070 0.000 0.794 2 A CB 1.024 20.065 19.000 0.067 0.000 1.029 2 A HN 0.437 nan 8.150 nan 0.000 0.488 3 V N 2.658 122.625 119.914 0.089 0.000 2.811 3 V HA 0.481 4.601 4.120 0.000 0.000 0.302 3 V C -0.339 175.862 176.094 0.179 0.000 1.063 3 V CA 0.182 62.533 62.300 0.085 0.000 1.088 3 V CB 0.359 32.190 31.823 0.013 0.000 0.982 3 V HN 0.817 nan 8.190 nan 0.000 0.485 4 F N 4.614 124.585 119.950 0.035 0.000 2.495 4 F HA 0.598 5.125 4.527 0.000 0.000 0.327 4 F C -0.109 175.732 175.800 0.069 0.000 1.103 4 F CA -1.006 57.020 58.000 0.044 0.000 0.949 4 F CB 0.744 39.768 39.000 0.040 0.000 1.142 4 F HN 0.491 nan 8.300 nan 0.000 0.457 5 N N 2.708 121.472 118.700 0.107 0.000 2.483 5 N HA 0.257 4.997 4.740 0.000 0.000 0.269 5 N C -0.569 175.001 175.510 0.099 0.000 1.209 5 N CA -0.728 52.348 53.050 0.043 0.000 0.969 5 N CB 1.087 39.613 38.487 0.066 0.000 1.173 5 N HN 0.630 nan 8.380 nan 0.000 0.475 6 F N 1.230 121.129 119.950 -0.085 0.000 2.593 6 F HA 0.477 5.004 4.527 0.000 0.000 0.172 6 F C 0.655 176.453 175.800 -0.003 0.000 1.020 6 F CA -0.241 57.727 58.000 -0.053 0.000 0.945 6 F CB -0.528 38.422 39.000 -0.084 0.000 2.122 6 F HN 0.422 nan 8.300 nan 0.000 0.690 7 A N 0.721 123.506 122.820 -0.058 0.000 2.445 7 A HA 0.376 4.696 4.320 0.000 0.000 0.242 7 A C 0.116 177.697 177.584 -0.006 0.000 1.075 7 A CA 0.141 52.108 52.037 -0.115 0.000 0.777 7 A CB -0.844 18.142 19.000 -0.022 0.000 1.013 7 A HN 0.646 nan 8.150 nan 0.000 0.493 8 T N 1.060 115.597 114.554 -0.028 0.000 2.748 8 T HA 0.422 4.772 4.350 0.000 0.000 0.304 8 T C 0.715 175.421 174.700 0.010 0.000 1.041 8 T CA -0.256 61.843 62.100 -0.002 0.000 1.033 8 T CB 0.070 68.932 68.868 -0.010 0.000 0.995 8 T HN 0.537 nan 8.240 nan 0.000 0.536 9 M N 0.000 119.608 119.600 0.013 0.000 2.572 9 M HA 0.000 4.480 4.480 0.000 0.000 0.227 9 M CA 0.000 55.309 55.300 0.015 0.000 0.988 9 M CB 0.000 32.608 32.600 0.013 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411