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 1tt5_1_F DATA FIRST_RESID 4 DATA SEQUENCE LFSLKQQKKE 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.959 176.870 0.148 0.000 1.165 4 L CA 0.000 54.894 54.840 0.091 0.000 0.813 4 L CB 0.000 42.093 42.059 0.056 0.000 0.961 5 F N 1.782 121.732 119.950 -0.000 0.000 2.421 5 F HA 0.817 5.344 4.527 -0.000 0.000 0.337 5 F C -0.297 175.503 175.800 -0.000 0.000 1.105 5 F CA 0.053 58.053 58.000 -0.000 0.000 1.049 5 F CB 1.720 40.720 39.000 -0.000 0.000 1.139 5 F HN 0.388 nan 8.300 nan 0.000 0.479 6 S N 6.127 121.311 115.700 -0.860 0.000 2.575 6 S HA 0.548 5.018 4.470 0.000 0.000 0.278 6 S C -1.684 172.370 174.600 -0.909 0.000 1.139 6 S CA -0.678 57.094 58.200 -0.713 0.000 0.954 6 S CB 1.038 64.054 63.200 -0.306 0.000 1.054 6 S HN 0.779 nan 8.310 nan 0.000 0.483 7 L N 5.121 125.933 121.223 -0.686 0.000 2.331 7 L HA 0.493 4.834 4.340 0.000 0.000 0.278 7 L C 0.106 176.853 176.870 -0.205 0.000 1.106 7 L CA 0.296 54.900 54.840 -0.393 0.000 0.824 7 L CB 0.335 42.286 42.059 -0.179 0.000 1.142 7 L HN 0.617 nan 8.230 nan 0.000 0.443 8 K N 4.049 124.373 120.400 -0.128 0.000 2.319 8 K HA 0.098 4.418 4.320 0.000 0.000 0.265 8 K C -0.292 176.277 176.600 -0.053 0.000 1.000 8 K CA 0.055 56.296 56.287 -0.076 0.000 0.943 8 K CB 0.393 32.869 32.500 -0.040 0.000 0.950 8 K HN 0.622 nan 8.250 nan 0.000 0.485 9 Q N 2.341 122.115 119.800 -0.043 0.000 2.819 9 Q HA 0.088 4.428 4.340 0.000 0.000 0.392 9 Q C -0.489 175.500 176.000 -0.019 0.000 1.088 9 Q CA -0.082 55.703 55.803 -0.030 0.000 1.062 9 Q CB 0.897 29.616 28.738 -0.032 0.000 1.369 9 Q HN 0.425 nan 8.270 nan 0.000 0.434 10 Q N 0.013 119.805 119.800 -0.014 0.000 2.831 10 Q HA 0.383 4.723 4.340 0.000 0.000 0.322 10 Q C -1.141 174.858 176.000 -0.003 0.000 0.923 10 Q CA -0.823 54.975 55.803 -0.008 0.000 0.767 10 Q CB 1.879 30.613 28.738 -0.008 0.000 1.469 10 Q HN 0.113 nan 8.270 nan 0.000 0.496 11 K N 1.246 121.646 120.400 -0.001 0.000 2.258 11 K HA 0.241 4.561 4.320 0.000 0.000 0.264 11 K C -0.634 175.970 176.600 0.005 0.000 1.007 11 K CA -0.185 56.104 56.287 0.002 0.000 0.941 11 K CB 0.615 33.117 32.500 0.002 0.000 0.966 11 K HN 0.253 nan 8.250 nan 0.000 0.480 12 K N 2.320 122.725 120.400 0.008 0.000 2.249 12 K HA 0.070 4.390 4.320 0.000 0.000 0.280 12 K C 0.556 177.161 176.600 0.009 0.000 1.033 12 K CA -0.091 56.203 56.287 0.011 0.000 0.946 12 K CB 0.995 33.504 32.500 0.014 0.000 1.005 12 K HN 0.712 nan 8.250 nan 0.000 0.469 13 E N 0.000 120.206 120.200 0.009 0.000 2.725 13 E HA 0.000 4.350 4.350 0.000 0.000 0.291 13 E CA 0.000 56.404 56.400 0.007 0.000 0.976 13 E CB 0.000 29.705 29.700 0.008 0.000 0.812 13 E HN 0.000 nan 8.360 nan 0.000 0.440