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 2qbx_1_D DATA FIRST_RESID 1 DATA SEQUENCE SNEWIQPRLP Q 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.216 58.200 0.026 0.000 1.107 1 S CB 0.000 63.226 63.200 0.043 0.000 0.593 2 N N 0.355 119.089 118.700 0.057 0.000 2.738 2 N HA -0.135 4.610 4.740 0.008 0.000 0.249 2 N C -0.032 175.284 175.510 -0.324 0.000 1.047 2 N CA 1.112 54.105 53.050 -0.095 0.000 0.707 2 N CB -1.019 37.364 38.487 -0.175 0.000 0.937 2 N HN 0.727 nan 8.380 nan 0.000 0.545 3 E N -0.786 119.368 120.200 -0.076 0.000 2.511 3 E HA -0.009 4.345 4.350 0.008 0.000 0.196 3 E C 1.681 178.263 176.600 -0.030 0.000 1.066 3 E CA 0.455 56.814 56.400 -0.069 0.000 0.871 3 E CB -0.157 29.550 29.700 0.013 0.000 0.863 3 E HN 0.673 nan 8.360 nan 0.000 0.520 4 W N 0.061 121.361 121.300 -0.000 0.000 2.937 4 W HA 0.188 4.848 4.660 -0.000 0.000 0.245 4 W C -0.231 176.288 176.519 -0.000 0.000 1.306 4 W CA -0.142 57.203 57.345 -0.000 0.000 1.470 4 W CB -0.424 29.037 29.460 -0.000 0.000 1.132 4 W HN -0.104 nan 8.180 nan 0.000 0.675 5 I N 3.464 123.632 120.570 -0.669 0.000 2.301 5 I HA 0.092 4.267 4.170 0.008 0.000 0.292 5 I C -0.172 175.799 176.117 -0.243 0.000 1.046 5 I CA -0.325 60.630 61.300 -0.576 0.000 1.282 5 I CB 0.677 38.214 38.000 -0.771 0.000 1.409 5 I HN -0.247 nan 8.210 nan 0.000 0.484 6 Q N 7.465 127.200 119.800 -0.109 0.000 2.261 6 Q HA 0.361 4.705 4.340 0.008 0.000 0.252 6 Q C -2.248 173.715 176.000 -0.063 0.000 0.915 6 Q CA -1.607 54.161 55.803 -0.058 0.000 0.915 6 Q CB 0.195 28.929 28.738 -0.008 0.000 1.204 6 Q HN 0.372 nan 8.270 nan 0.000 0.421 7 P HA 0.039 nan 4.420 nan 0.000 0.264 7 P C -0.817 176.466 177.300 -0.030 0.000 1.193 7 P CA -0.152 62.920 63.100 -0.046 0.000 0.763 7 P CB 0.640 32.317 31.700 -0.038 0.000 0.810 8 R N 1.974 122.457 120.500 -0.027 0.000 2.539 8 R HA 0.477 4.822 4.340 0.008 0.000 0.275 8 R C -0.178 176.113 176.300 -0.015 0.000 1.077 8 R CA -0.344 55.745 56.100 -0.017 0.000 1.097 8 R CB 0.076 30.367 30.300 -0.014 0.000 1.018 8 R HN 0.399 nan 8.270 nan 0.000 0.483 9 L N 3.908 125.125 121.223 -0.010 0.000 2.325 9 L HA 0.507 4.852 4.340 0.008 0.000 0.278 9 L C -2.135 174.731 176.870 -0.007 0.000 1.023 9 L CA -2.021 52.814 54.840 -0.009 0.000 0.811 9 L CB 1.700 43.755 42.059 -0.006 0.000 1.249 9 L HN 0.505 nan 8.230 nan 0.000 0.431 10 P HA 0.158 nan 4.420 nan 0.000 0.266 10 P C -1.368 175.929 177.300 -0.004 0.000 1.195 10 P CA -0.101 62.996 63.100 -0.006 0.000 0.768 10 P CB 0.560 32.256 31.700 -0.006 0.000 0.838 11 Q N 0.000 119.798 119.800 -0.004 0.000 0.000 11 Q HA 0.000 4.345 4.340 0.008 0.000 0.000 11 Q CA 0.000 55.801 55.803 -0.003 0.000 0.000 11 Q CB 0.000 28.736 28.738 -0.003 0.000 0.000 11 Q HN 0.000 nan 8.270 nan 0.000 0.000