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 1oqn_1_D DATA FIRST_RESID 1501 DATA SEQUENCE NGYENPTYK 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 1501 N HA 0.000 nan 4.740 nan 0.000 0.220 1501 N C 0.000 175.533 175.510 0.038 0.000 1.280 1501 N CA 0.000 53.064 53.050 0.024 0.000 0.885 1501 N CB 0.000 38.503 38.487 0.027 0.000 1.341 1502 G N -0.124 108.702 108.800 0.043 0.000 2.521 1502 G HA2 0.563 4.523 3.960 -0.000 0.000 0.323 1502 G HA3 0.563 4.523 3.960 -0.000 0.000 0.323 1502 G C -1.833 173.142 174.900 0.125 0.000 1.211 1502 G CA -0.246 44.892 45.100 0.064 0.000 0.979 1502 G HN 0.473 nan 8.290 nan 0.000 0.490 1503 Y N -0.105 120.184 120.300 -0.019 0.000 2.406 1503 Y HA 0.475 5.025 4.550 -0.000 0.000 0.340 1503 Y C -0.075 175.811 175.900 -0.024 0.000 0.975 1503 Y CA -0.841 57.249 58.100 -0.016 0.000 1.056 1503 Y CB 1.608 40.061 38.460 -0.011 0.000 1.210 1503 Y HN 0.556 nan 8.280 nan 0.000 0.448 1504 E N 3.429 123.209 120.200 -0.700 0.000 2.313 1504 E HA 0.109 4.459 4.350 -0.000 0.000 0.272 1504 E C -1.051 175.059 176.600 -0.817 0.000 1.038 1504 E CA -0.872 55.193 56.400 -0.557 0.000 0.863 1504 E CB 0.891 30.389 29.700 -0.337 0.000 1.060 1504 E HN 0.499 nan 8.360 nan 0.000 0.402 1505 N N 3.065 121.543 118.700 -0.370 0.000 2.414 1505 N HA 0.126 4.866 4.740 -0.000 0.000 0.256 1505 N C -2.070 173.396 175.510 -0.074 0.000 1.029 1505 N CA -1.928 51.021 53.050 -0.169 0.000 0.948 1505 N CB 1.152 39.636 38.487 -0.005 0.000 1.102 1505 N HN 0.125 nan 8.380 nan 0.000 0.496 1506 P HA -0.059 nan 4.420 nan 0.000 0.218 1506 P C 0.549 177.874 177.300 0.043 0.000 1.149 1506 P CA 1.229 64.330 63.100 0.002 0.000 0.817 1506 P CB 0.119 31.835 31.700 0.027 0.000 0.785 1507 T N -5.395 109.197 114.554 0.064 0.000 3.188 1507 T HA 0.030 4.380 4.350 -0.000 0.000 0.250 1507 T C 0.335 175.082 174.700 0.078 0.000 1.077 1507 T CA -0.566 61.567 62.100 0.056 0.000 0.967 1507 T CB -1.154 67.744 68.868 0.050 0.000 1.006 1507 T HN -0.058 nan 8.240 nan 0.000 0.552 1508 Y N 3.855 124.142 120.300 -0.021 0.000 2.717 1508 Y HA 0.337 4.887 4.550 -0.000 0.000 0.330 1508 Y C 0.369 176.259 175.900 -0.016 0.000 1.217 1508 Y CA 0.093 58.181 58.100 -0.020 0.000 1.506 1508 Y CB 0.020 38.459 38.460 -0.034 0.000 1.268 1508 Y HN 0.201 nan 8.280 nan 0.000 0.561 1509 K N 0.000 120.027 120.400 -0.622 0.000 2.780 1509 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1509 K CA 0.000 55.950 56.287 -0.562 0.000 0.838 1509 K CB 0.000 32.134 32.500 -0.609 0.000 1.064 1509 K HN 0.000 nan 8.250 nan 0.000 0.543