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 3e2h_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 0.000 175.999 176.000 -0.001 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 2 L N 1.106 122.330 121.223 0.002 0.000 2.386 2 L HA 0.680 5.020 4.340 0.000 0.000 0.271 2 L C -0.595 176.275 176.870 -0.000 0.000 0.993 2 L CA -0.118 54.721 54.840 -0.001 0.000 0.819 2 L CB 1.921 43.983 42.059 0.004 0.000 1.294 2 L HN 0.716 nan 8.230 nan 0.000 0.414 3 S N 4.540 120.233 115.700 -0.012 0.000 2.563 3 S HA 0.387 4.857 4.470 0.000 0.000 0.284 3 S C -1.832 172.768 174.600 -0.000 0.000 1.331 3 S CA -0.774 57.416 58.200 -0.017 0.000 1.047 3 S CB 0.048 63.225 63.200 -0.039 0.000 0.859 3 S HN 0.549 nan 8.310 nan 0.000 0.514 4 P HA 0.189 nan 4.420 nan 0.000 0.274 4 P C -0.135 177.220 177.300 0.092 0.000 1.260 4 P CA -0.653 62.488 63.100 0.069 0.000 0.793 4 P CB 0.197 31.938 31.700 0.068 0.000 1.048 5 F N 1.804 121.768 119.950 0.023 0.000 2.602 5 F HA 0.121 4.648 4.527 0.000 0.000 0.367 5 F C -1.330 174.503 175.800 0.054 0.000 1.126 5 F CA -0.623 57.402 58.000 0.041 0.000 1.321 5 F CB -0.074 38.962 39.000 0.061 0.000 1.094 5 F HN 0.229 nan 8.300 nan 0.000 0.594 6 P HA 0.196 nan 4.420 nan 0.000 0.282 6 P C -0.952 176.545 177.300 0.330 0.000 1.259 6 P CA -0.341 62.761 63.100 0.002 0.000 0.826 6 P CB 0.742 32.351 31.700 -0.151 0.000 1.064 7 F N 0.759 120.752 119.950 0.072 0.000 2.484 7 F HA 0.011 4.538 4.527 0.000 0.000 0.360 7 F C 1.195 177.038 175.800 0.072 0.000 1.101 7 F CA -0.740 57.313 58.000 0.088 0.000 1.251 7 F CB 0.474 39.505 39.000 0.052 0.000 1.132 7 F HN 0.217 nan 8.300 nan 0.000 0.570 8 D N 2.908 123.443 120.400 0.225 0.000 2.601 8 D HA -0.011 4.629 4.640 0.000 0.000 0.229 8 D C 0.096 176.460 176.300 0.106 0.000 1.140 8 D CA 0.228 54.309 54.000 0.134 0.000 0.862 8 D CB 0.591 41.432 40.800 0.068 0.000 1.192 8 D HN 0.110 nan 8.370 nan 0.000 0.480 9 L N 0.000 121.269 121.223 0.077 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.874 54.840 0.056 0.000 0.813 9 L CB 0.000 42.083 42.059 0.040 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502