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 3e3q_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 0.000 176.006 176.000 0.011 0.000 1.003 1 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 1 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 2 L N 0.149 121.381 121.223 0.015 0.000 2.400 2 L HA 0.622 4.962 4.340 0.001 0.000 0.264 2 L C 0.962 177.841 176.870 0.016 0.000 1.061 2 L CA -0.430 54.418 54.840 0.013 0.000 0.799 2 L CB 0.956 43.025 42.059 0.017 0.000 1.240 2 L HN 0.706 nan 8.230 nan 0.000 0.461 3 S N 1.818 117.523 115.700 0.007 0.000 2.568 3 S HA 0.278 4.749 4.470 0.001 0.000 0.282 3 S C -1.994 172.623 174.600 0.029 0.000 1.338 3 S CA -0.766 57.436 58.200 0.005 0.000 1.045 3 S CB 0.109 63.299 63.200 -0.016 0.000 0.873 3 S HN 0.519 nan 8.310 nan 0.000 0.516 4 P HA 0.123 nan 4.420 nan 0.000 0.272 4 P C -0.221 177.169 177.300 0.150 0.000 1.240 4 P CA -0.526 62.635 63.100 0.103 0.000 0.791 4 P CB 0.199 31.960 31.700 0.102 0.000 0.978 5 F N 2.909 122.889 119.950 0.051 0.000 2.623 5 F HA 0.054 4.581 4.527 0.000 0.000 0.383 5 F C -1.442 174.421 175.800 0.106 0.000 1.077 5 F CA -0.653 57.386 58.000 0.066 0.000 1.268 5 F CB -0.094 38.946 39.000 0.067 0.000 1.053 5 F HN 0.248 nan 8.300 nan 0.000 0.571 6 P HA 0.163 nan 4.420 nan 0.000 0.278 6 P C -0.562 176.892 177.300 0.257 0.000 1.258 6 P CA -0.267 62.825 63.100 -0.013 0.000 0.811 6 P CB 0.705 32.317 31.700 -0.147 0.000 1.063 7 F N -0.253 119.704 119.950 0.013 0.000 2.435 7 F HA 0.054 4.582 4.527 0.000 0.000 0.316 7 F C 1.331 177.143 175.800 0.020 0.000 1.220 7 F CA -0.730 57.302 58.000 0.053 0.000 1.241 7 F CB 0.412 39.434 39.000 0.037 0.000 1.234 7 F HN 0.164 nan 8.300 nan 0.000 0.569 8 D N 1.572 122.093 120.400 0.202 0.000 2.382 8 D HA 0.194 4.834 4.640 0.001 0.000 0.245 8 D C 0.112 176.469 176.300 0.094 0.000 1.120 8 D CA -0.196 53.870 54.000 0.109 0.000 0.890 8 D CB 0.956 41.797 40.800 0.068 0.000 1.201 8 D HN 0.019 nan 8.370 nan 0.000 0.433 9 L N 0.000 121.256 121.223 0.056 0.000 2.949 9 L HA 0.000 4.340 4.340 0.001 0.000 0.249 9 L CA 0.000 54.865 54.840 0.042 0.000 0.813 9 L CB 0.000 42.071 42.059 0.019 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502