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 1lqv_1_D DATA FIRST_RESID 1 DATA SEQUENCE ANSFLXXLRH SSLXRXcIXX IcDFXXAKXI FQN 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 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 N N 0.857 119.561 118.700 0.006 0.000 2.342 2 N HA 0.711 5.451 4.740 -0.000 0.000 0.293 2 N C -0.489 175.039 175.510 0.030 0.000 1.026 2 N CA 0.090 53.145 53.050 0.009 0.000 0.857 2 N CB 1.905 40.394 38.487 0.004 0.000 1.256 2 N HN 0.945 nan 8.380 nan 0.000 0.484 3 S N 0.401 116.122 115.700 0.035 0.000 2.638 3 S HA 0.518 4.988 4.470 -0.000 0.000 0.302 3 S C -0.333 174.330 174.600 0.104 0.000 1.096 3 S CA -0.807 57.437 58.200 0.073 0.000 0.953 3 S CB 1.151 64.388 63.200 0.061 0.000 1.107 3 S HN 0.358 nan 8.310 nan 0.000 0.503 4 F N 3.335 123.282 119.950 -0.005 0.000 2.593 4 F HA 0.306 4.833 4.527 0.000 0.000 0.393 4 F C 0.543 176.340 175.800 -0.005 0.000 1.037 4 F CA -0.055 57.942 58.000 -0.005 0.000 1.195 4 F CB -1.203 37.795 39.000 -0.003 0.000 1.034 4 F HN 0.739 nan 8.300 nan 0.000 0.552 9 R N 0.121 120.598 120.500 -0.038 0.000 2.500 9 R HA 0.344 4.684 4.340 -0.000 0.000 0.275 9 R C -0.116 176.196 176.300 0.020 0.000 1.051 9 R CA -0.671 55.429 56.100 0.001 0.000 1.088 9 R CB 0.839 31.139 30.300 -0.001 0.000 1.063 9 R HN -0.029 nan 8.270 nan 0.000 0.511 10 H N 0.523 119.572 119.070 -0.035 0.000 2.871 10 H HA -0.018 4.537 4.556 -0.000 0.000 0.355 10 H C -0.042 175.265 175.328 -0.035 0.000 1.092 10 H CA 0.470 56.498 56.048 -0.033 0.000 1.420 10 H CB 0.693 30.441 29.762 -0.024 0.000 1.400 10 H HN 0.618 nan 8.280 nan 0.000 0.604 11 S N 2.790 118.280 115.700 -0.351 0.000 2.573 11 S HA 0.191 4.661 4.470 -0.000 0.000 0.277 11 S C 0.019 174.606 174.600 -0.022 0.000 1.346 11 S CA -0.250 57.831 58.200 -0.197 0.000 1.034 11 S CB 1.051 64.084 63.200 -0.280 0.000 0.879 11 S HN 0.637 nan 8.310 nan 0.000 0.528 12 S N 1.994 117.686 115.700 -0.014 0.000 2.649 12 S HA 0.411 4.881 4.470 -0.000 0.000 0.274 12 S C -0.623 173.981 174.600 0.007 0.000 1.176 12 S CA -0.920 57.298 58.200 0.031 0.000 0.988 12 S CB 0.703 63.931 63.200 0.047 0.000 1.071 12 S HN 0.913 nan 8.310 nan 0.000 0.478 22 c N 2.036 120.646 118.600 0.016 0.000 2.493 22 c HA 0.904 5.474 4.570 -0.000 0.000 0.326 22 c C -0.033 174.075 174.090 0.031 0.000 1.200 22 c CA -0.570 55.766 56.329 0.011 0.000 1.739 22 c CB 1.060 43.565 42.510 -0.010 0.000 2.300 22 c HN 0.812 nan 8.230 nan 0.000 0.500 23 D N 1.392 121.812 120.400 0.033 0.000 2.433 23 D HA 0.341 4.981 4.640 -0.000 0.000 0.255 23 D C -0.044 176.336 176.300 0.134 0.000 1.226 23 D CA -0.599 53.445 54.000 0.073 0.000 1.015 23 D CB 0.216 41.052 40.800 0.059 0.000 1.091 23 D HN 0.488 nan 8.370 nan 0.000 0.527 31 F N 1.966 121.898 119.950 -0.029 0.000 2.216 31 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 31 F C 2.558 178.345 175.800 -0.023 0.000 1.085 31 F CA 1.619 59.610 58.000 -0.015 0.000 1.326 31 F CB -0.901 38.094 39.000 -0.009 0.000 1.027 31 F HN 0.147 nan 8.300 nan 0.000 0.497 32 Q N -0.220 119.635 119.800 0.093 0.000 2.172 32 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 32 Q C 0.556 176.566 176.000 0.017 0.000 0.964 32 Q CA 0.706 56.530 55.803 0.035 0.000 0.855 32 Q CB 0.210 28.934 28.738 -0.024 0.000 0.918 32 Q HN 0.358 nan 8.270 nan 0.000 0.444 33 N N 0.000 118.691 118.700 -0.014 0.000 1.763 33 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 33 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 33 N CB 0.000 38.376 38.487 -0.186 0.000 1.341 33 N HN 0.000 nan 8.380 nan 0.000 0.667