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_C 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 0.000 175.538 175.510 0.047 0.000 1.280 1501 N CA 0.000 53.068 53.050 0.030 0.000 0.885 1501 N CB 0.000 38.508 38.487 0.035 0.000 1.341 1502 G N -0.767 108.062 108.800 0.048 0.000 2.557 1502 G HA2 0.439 4.399 3.960 0.000 0.000 0.292 1502 G HA3 0.439 4.399 3.960 0.000 0.000 0.292 1502 G C -1.809 173.171 174.900 0.134 0.000 1.237 1502 G CA 0.195 45.334 45.100 0.066 0.000 0.978 1502 G HN 0.472 nan 8.290 nan 0.000 0.498 1503 Y N 0.235 120.525 120.300 -0.017 0.000 2.361 1503 Y HA 0.381 4.931 4.550 0.000 0.000 0.328 1503 Y C -0.098 175.790 175.900 -0.020 0.000 1.044 1503 Y CA -1.101 56.991 58.100 -0.013 0.000 1.085 1503 Y CB 1.306 39.761 38.460 -0.009 0.000 1.194 1503 Y HN 0.751 nan 8.280 nan 0.000 0.438 1504 E N 2.939 122.732 120.200 -0.679 0.000 2.313 1504 E HA 0.243 4.593 4.350 0.000 0.000 0.272 1504 E C -0.955 175.230 176.600 -0.691 0.000 1.038 1504 E CA -1.038 55.055 56.400 -0.511 0.000 0.863 1504 E CB 1.134 30.648 29.700 -0.310 0.000 1.060 1504 E HN 0.522 nan 8.360 nan 0.000 0.402 1505 N N 2.946 121.467 118.700 -0.299 0.000 2.401 1505 N HA 0.115 4.855 4.740 0.000 0.000 0.255 1505 N C -1.932 173.552 175.510 -0.043 0.000 1.110 1505 N CA -2.148 50.832 53.050 -0.118 0.000 0.949 1505 N CB 1.051 39.549 38.487 0.018 0.000 1.110 1505 N HN 0.271 nan 8.380 nan 0.000 0.490 1506 P HA -0.105 nan 4.420 nan 0.000 0.219 1506 P C 0.635 177.962 177.300 0.045 0.000 1.146 1506 P CA 1.316 64.423 63.100 0.011 0.000 0.808 1506 P CB 0.165 31.894 31.700 0.048 0.000 0.779 1507 T N -5.951 108.644 114.554 0.068 0.000 3.122 1507 T HA 0.032 4.383 4.350 0.000 0.000 0.250 1507 T C 0.374 175.119 174.700 0.075 0.000 1.067 1507 T CA -0.583 61.551 62.100 0.057 0.000 0.966 1507 T CB -1.016 67.883 68.868 0.052 0.000 1.002 1507 T HN -0.086 nan 8.240 nan 0.000 0.542 1508 Y N 3.840 124.129 120.300 -0.019 0.000 2.717 1508 Y HA 0.338 4.888 4.550 0.000 0.000 0.330 1508 Y C 0.447 176.337 175.900 -0.016 0.000 1.217 1508 Y CA 0.190 58.278 58.100 -0.020 0.000 1.506 1508 Y CB -0.027 38.413 38.460 -0.034 0.000 1.268 1508 Y HN 0.245 nan 8.280 nan 0.000 0.561 1509 K N 0.000 119.987 120.400 -0.689 0.000 2.780 1509 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1509 K CA 0.000 55.927 56.287 -0.600 0.000 0.838 1509 K CB 0.000 32.172 32.500 -0.546 0.000 1.064 1509 K HN 0.000 nan 8.250 nan 0.000 0.543