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 1ful_8_A DATA FIRST_RESID 1 DATA SEQUENCE AcDcRGDcFc G 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 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 c N 1.660 120.258 118.600 -0.004 0.000 2.521 2 c HA 0.481 5.050 4.570 -0.000 0.000 0.291 2 c C -1.491 172.587 174.090 -0.020 0.000 1.074 2 c CA -0.855 55.471 56.329 -0.006 0.000 1.495 2 c CB -1.802 40.707 42.510 -0.001 0.000 1.862 2 c HN 0.038 8.264 8.230 -0.006 0.000 0.418 3 D N 5.535 125.921 120.400 -0.023 0.000 2.584 3 D HA 0.075 4.690 4.640 -0.041 0.000 0.254 3 D C -0.772 175.489 176.300 -0.064 0.000 1.085 3 D CA 1.021 54.998 54.000 -0.038 0.000 0.971 3 D CB 1.683 42.466 40.800 -0.028 0.000 1.103 3 D HN 0.701 9.062 8.370 -0.015 0.000 0.453 4 c N -4.578 113.991 118.600 -0.052 0.000 3.482 4 c HA 0.239 4.731 4.570 -0.129 0.000 0.299 4 c C -1.405 172.680 174.090 -0.009 0.000 2.619 4 c CA -1.889 54.392 56.329 -0.079 0.000 1.533 4 c CB -1.091 41.356 42.510 -0.104 0.000 3.079 4 c HN -0.021 8.191 8.230 -0.030 0.000 0.433 5 R N -0.137 120.371 120.500 0.014 0.000 2.769 5 R HA 0.205 4.582 4.340 0.062 0.000 0.191 5 R C 0.882 177.210 176.300 0.046 0.000 0.881 5 R CA 0.714 56.838 56.100 0.040 0.000 1.133 5 R CB 1.960 32.273 30.300 0.023 0.000 1.607 5 R HN -0.504 7.767 8.270 0.002 0.000 0.613 6 G N 0.270 109.090 108.800 0.033 0.000 2.688 6 G HA2 -0.182 3.796 3.960 0.030 0.000 0.211 6 G HA3 -0.182 3.792 3.960 0.024 0.000 0.211 6 G C -0.232 174.696 174.900 0.048 0.000 1.399 6 G CA 0.513 45.633 45.100 0.032 0.000 0.901 6 G HN -0.043 8.260 8.290 0.021 0.000 0.555 7 D N -2.151 118.277 120.400 0.046 0.000 2.460 7 D HA -0.013 4.666 4.640 0.066 0.000 0.229 7 D C -1.170 175.190 176.300 0.100 0.000 1.170 7 D CA -0.166 53.872 54.000 0.063 0.000 0.827 7 D CB -1.182 39.644 40.800 0.044 0.000 0.973 7 D HN 0.099 8.489 8.370 0.033 0.000 0.496 8 c N -3.989 114.677 118.600 0.110 0.000 3.285 8 c HA 0.417 5.119 4.570 0.220 0.000 0.320 8 c C -2.385 171.830 174.090 0.208 0.000 1.411 8 c CA -2.645 53.758 56.329 0.123 0.000 1.429 8 c CB 3.753 46.245 42.510 -0.030 0.000 1.812 8 c HN -0.823 7.346 8.230 0.088 0.114 0.454 9 F N -5.017 114.933 119.950 -0.000 0.000 2.557 9 F HA 0.451 5.072 4.527 -0.000 -0.094 0.316 9 F C -0.424 175.376 175.800 -0.000 0.000 1.141 9 F CA -2.217 55.783 58.000 -0.000 0.000 0.922 9 F CB 0.215 39.215 39.000 -0.000 0.000 1.194 9 F HN -0.428 7.517 8.300 -0.591 0.000 0.443 10 c N 3.384 121.994 118.600 0.017 0.000 2.472 10 c HA -0.105 4.388 4.570 -0.127 0.000 0.278 10 c C 0.389 174.503 174.090 0.040 0.000 1.447 10 c CA 0.735 57.041 56.329 -0.038 0.000 1.773 10 c CB -0.852 41.656 42.510 -0.002 0.000 1.793 10 c HN 0.559 8.807 8.230 0.079 0.029 0.544 11 G N 0.000 108.911 108.800 0.185 0.000 0.000 11 G HA2 0.000 nan 3.960 nan 0.000 0.000 11 G HA3 0.000 4.075 3.960 0.191 0.000 0.000 11 G CA 0.000 45.224 45.100 0.206 0.000 0.000 11 G HN 0.000 8.389 8.290 0.263 0.059 0.000