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 2e7l_1_Q DATA FIRST_RESID 1 DATA SEQUENCE QLSPFPFDL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.009 176.000 0.015 0.000 1.003 1 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 1 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 2 L N 0.251 121.486 121.223 0.020 0.000 2.400 2 L HA 0.621 4.961 4.340 -0.000 0.000 0.264 2 L C 0.770 177.655 176.870 0.024 0.000 1.061 2 L CA -0.279 54.573 54.840 0.019 0.000 0.799 2 L CB 1.265 43.338 42.059 0.022 0.000 1.240 2 L HN 0.711 nan 8.230 nan 0.000 0.461 3 S N 2.120 117.832 115.700 0.019 0.000 2.558 3 S HA 0.227 4.697 4.470 -0.000 0.000 0.288 3 S C -1.945 172.684 174.600 0.049 0.000 1.318 3 S CA -0.876 57.338 58.200 0.023 0.000 1.056 3 S CB -0.007 63.195 63.200 0.004 0.000 0.853 3 S HN 0.493 nan 8.310 nan 0.000 0.505 4 P HA 0.125 nan 4.420 nan 0.000 0.272 4 P C -0.197 177.203 177.300 0.166 0.000 1.254 4 P CA -0.548 62.627 63.100 0.126 0.000 0.795 4 P CB 0.182 31.962 31.700 0.133 0.000 1.022 5 F N 1.519 121.506 119.950 0.062 0.000 2.623 5 F HA 0.092 4.619 4.527 -0.000 0.000 0.383 5 F C -1.601 174.274 175.800 0.123 0.000 1.077 5 F CA -0.777 57.264 58.000 0.069 0.000 1.268 5 F CB -0.529 38.502 39.000 0.051 0.000 1.053 5 F HN 0.216 nan 8.300 nan 0.000 0.571 6 P HA 0.133 nan 4.420 nan 0.000 0.274 6 P C -0.661 176.770 177.300 0.219 0.000 1.246 6 P CA -0.202 62.888 63.100 -0.017 0.000 0.795 6 P CB 0.423 32.022 31.700 -0.170 0.000 1.006 7 F N -0.134 119.810 119.950 -0.010 0.000 2.440 7 F HA 0.045 4.572 4.527 -0.000 0.000 0.323 7 F C 1.166 176.975 175.800 0.014 0.000 1.192 7 F CA -0.635 57.388 58.000 0.039 0.000 1.252 7 F CB 0.364 39.381 39.000 0.028 0.000 1.214 7 F HN 0.223 nan 8.300 nan 0.000 0.578 8 D N 1.890 122.389 120.400 0.164 0.000 2.488 8 D HA 0.115 4.755 4.640 -0.000 0.000 0.238 8 D C 0.062 176.422 176.300 0.101 0.000 1.138 8 D CA -0.034 54.025 54.000 0.098 0.000 0.873 8 D CB 0.492 41.325 40.800 0.056 0.000 1.183 8 D HN 0.040 nan 8.370 nan 0.000 0.458 9 L N 0.000 121.259 121.223 0.060 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.867 54.840 0.045 0.000 0.813 9 L CB 0.000 42.072 42.059 0.022 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502