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_f 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 0.000 176.007 176.000 0.012 0.000 1.003 1 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 2 L N 0.016 121.249 121.223 0.017 0.000 2.440 2 L HA 0.637 4.977 4.340 0.000 0.000 0.262 2 L C 0.876 177.757 176.870 0.018 0.000 1.072 2 L CA -0.460 54.389 54.840 0.015 0.000 0.798 2 L CB 0.865 42.935 42.059 0.019 0.000 1.307 2 L HN 0.694 nan 8.230 nan 0.000 0.475 3 S N 1.467 117.173 115.700 0.010 0.000 2.576 3 S HA 0.365 4.835 4.470 0.000 0.000 0.276 3 S C -2.033 172.586 174.600 0.032 0.000 1.339 3 S CA -0.830 57.375 58.200 0.008 0.000 1.039 3 S CB 0.192 63.384 63.200 -0.014 0.000 0.902 3 S HN 0.508 nan 8.310 nan 0.000 0.516 4 P HA 0.125 nan 4.420 nan 0.000 0.272 4 P C -0.283 177.104 177.300 0.144 0.000 1.240 4 P CA -0.519 62.645 63.100 0.106 0.000 0.791 4 P CB 0.190 31.956 31.700 0.111 0.000 0.978 5 F N 2.926 122.909 119.950 0.056 0.000 2.612 5 F HA 0.066 4.593 4.527 0.000 0.000 0.389 5 F C -1.417 174.451 175.800 0.114 0.000 1.055 5 F CA -0.784 57.257 58.000 0.068 0.000 1.232 5 F CB -0.159 38.880 39.000 0.066 0.000 1.044 5 F HN 0.239 nan 8.300 nan 0.000 0.560 6 P HA 0.143 nan 4.420 nan 0.000 0.276 6 P C -0.412 177.005 177.300 0.195 0.000 1.252 6 P CA -0.227 62.837 63.100 -0.060 0.000 0.802 6 P CB 0.702 32.291 31.700 -0.185 0.000 1.035 7 F N -0.306 119.634 119.950 -0.016 0.000 2.426 7 F HA 0.057 4.584 4.527 0.000 0.000 0.309 7 F C 1.310 177.115 175.800 0.008 0.000 1.246 7 F CA -0.712 57.311 58.000 0.038 0.000 1.229 7 F CB 0.361 39.378 39.000 0.028 0.000 1.255 7 F HN 0.166 nan 8.300 nan 0.000 0.558 8 D N 1.397 121.922 120.400 0.208 0.000 2.345 8 D HA 0.243 4.883 4.640 0.000 0.000 0.247 8 D C 0.052 176.411 176.300 0.097 0.000 1.108 8 D CA -0.251 53.817 54.000 0.113 0.000 0.894 8 D CB 1.113 41.958 40.800 0.074 0.000 1.203 8 D HN 0.005 nan 8.370 nan 0.000 0.430 9 L N 0.000 121.257 121.223 0.056 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.864 54.840 0.041 0.000 0.813 9 L CB 0.000 42.070 42.059 0.018 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502