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 2f8e_1_A DATA FIRST_RESID 1001 DATA SEQUENCE GPYAGPLERQ RPLKV 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 1001 G HA2 0.000 nan 3.960 nan 0.000 0.244 1001 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1001 G C 0.000 174.910 174.900 0.016 0.000 0.946 1001 G CA 0.000 45.102 45.100 0.003 0.000 0.502 1002 P HA 0.222 nan 4.420 nan 0.000 0.290 1002 P C 1.139 178.499 177.300 0.100 0.000 1.352 1002 P CA 0.204 63.343 63.100 0.064 0.000 0.784 1002 P CB 0.114 31.860 31.700 0.077 0.000 1.871 1003 Y N 0.148 120.448 120.300 -0.000 0.000 2.448 1003 Y HA 0.469 5.019 4.550 -0.000 0.000 0.289 1003 Y C 0.827 176.727 175.900 -0.000 0.000 1.114 1003 Y CA 0.003 58.103 58.100 -0.000 0.000 1.235 1003 Y CB -0.738 37.722 38.460 -0.000 0.000 1.045 1003 Y HN 0.132 nan 8.280 nan 0.000 0.554 1004 A N 1.767 124.474 122.820 -0.188 0.000 2.496 1004 A HA 0.417 4.736 4.320 -0.001 0.000 0.278 1004 A C 0.788 178.249 177.584 -0.205 0.000 1.137 1004 A CA 0.463 52.346 52.037 -0.257 0.000 0.805 1004 A CB -1.091 17.852 19.000 -0.095 0.000 1.077 1004 A HN 0.594 nan 8.150 nan 0.000 0.513 1005 G N 3.206 111.850 108.800 -0.261 0.000 2.377 1005 G HA2 0.498 4.457 3.960 -0.001 0.000 0.299 1005 G HA3 0.498 4.457 3.960 -0.001 0.000 0.299 1005 G C -1.228 173.607 174.900 -0.109 0.000 1.150 1005 G CA -1.154 43.850 45.100 -0.160 0.000 0.847 1005 G HN 0.488 nan 8.290 nan 0.000 0.501 1006 P HA 0.002 nan 4.420 nan 0.000 0.215 1006 P C 0.435 177.707 177.300 -0.047 0.000 1.157 1006 P CA 0.496 63.565 63.100 -0.051 0.000 0.863 1006 P CB 0.403 32.081 31.700 -0.037 0.000 0.787 1007 L N -0.103 121.092 121.223 -0.045 0.000 2.345 1007 L HA 0.303 4.642 4.340 -0.001 0.000 0.274 1007 L C -0.132 176.714 176.870 -0.040 0.000 0.999 1007 L CA 0.059 54.878 54.840 -0.036 0.000 0.849 1007 L CB 1.373 43.416 42.059 -0.026 0.000 1.220 1007 L HN -0.134 nan 8.230 nan 0.000 0.422 1008 E N 2.942 123.118 120.200 -0.040 0.000 3.875 1008 E HA 0.352 4.701 4.350 -0.001 0.000 0.239 1008 E C -0.723 175.862 176.600 -0.025 0.000 1.293 1008 E CA -0.279 56.100 56.400 -0.036 0.000 1.646 1008 E CB 0.791 30.459 29.700 -0.052 0.000 1.954 1008 E HN 0.360 nan 8.360 nan 0.000 0.686 1009 R N 1.111 121.595 120.500 -0.027 0.000 2.686 1009 R HA 0.379 4.718 4.340 -0.001 0.000 0.286 1009 R C -1.485 174.806 176.300 -0.015 0.000 0.969 1009 R CA -0.592 55.498 56.100 -0.017 0.000 0.898 1009 R CB 1.665 31.959 30.300 -0.011 0.000 1.183 1009 R HN 0.152 nan 8.270 nan 0.000 0.456 1010 Q N 3.822 123.616 119.800 -0.010 0.000 2.333 1010 Q HA 0.551 4.890 4.340 -0.001 0.000 0.267 1010 Q C -0.462 175.535 176.000 -0.005 0.000 1.012 1010 Q CA -0.751 55.047 55.803 -0.008 0.000 0.824 1010 Q CB 1.768 30.501 28.738 -0.008 0.000 1.290 1010 Q HN 0.487 nan 8.270 nan 0.000 0.449 1011 R N 0.589 121.087 120.500 -0.003 0.000 3.724 1011 R HA -0.214 4.125 4.340 -0.001 0.000 0.526 1011 R C -1.796 174.504 176.300 0.001 0.000 0.241 1011 R CA 1.050 57.149 56.100 -0.001 0.000 1.638 1011 R CB -2.298 28.001 30.300 -0.001 0.000 0.980 1011 R HN 0.740 nan 8.270 nan 0.000 0.575 1012 P HA 0.187 nan 4.420 nan 0.000 0.208 1012 P C 0.197 177.498 177.300 0.001 0.000 1.131 1012 P CA 0.929 64.031 63.100 0.002 0.000 0.906 1012 P CB 0.147 31.849 31.700 0.003 0.000 0.764 1013 L N -4.619 116.604 121.223 0.001 0.000 2.579 1013 L HA 0.674 5.013 4.340 -0.001 0.000 0.242 1013 L C -0.645 176.225 176.870 0.000 0.000 1.115 1013 L CA -1.419 53.421 54.840 0.000 0.000 1.066 1013 L CB -0.473 41.586 42.059 0.001 0.000 1.588 1013 L HN -0.479 nan 8.230 nan 0.000 0.391 1014 K N 0.358 120.758 120.400 -0.000 0.000 2.237 1014 K HA 0.591 4.910 4.320 -0.001 0.000 0.270 1014 K C -0.343 176.257 176.600 0.000 0.000 1.015 1014 K CA -0.295 55.992 56.287 -0.000 0.000 0.949 1014 K CB 1.147 33.647 32.500 -0.000 0.000 0.976 1014 K HN 0.448 nan 8.250 nan 0.000 0.472 1015 V N 0.000 119.914 119.914 0.000 0.000 0.000 1015 V HA 0.000 4.119 4.120 -0.001 0.000 0.000 1015 V CA 0.000 62.300 62.300 0.000 0.000 0.000 1015 V CB 0.000 31.823 31.823 0.000 0.000 0.000 1015 V HN 0.000 nan 8.190 nan 0.000 0.000