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 1fzk_1_P DATA FIRST_RESID 1 DATA SEQUENCE FAPGNYPAL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.799 175.800 -0.001 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 2 A N 5.443 128.137 122.820 -0.209 0.000 2.386 2 A HA 0.679 4.998 4.320 -0.000 0.000 0.248 2 A C -2.299 175.196 177.584 -0.148 0.000 1.082 2 A CA -1.056 50.905 52.037 -0.127 0.000 0.789 2 A CB -0.302 18.632 19.000 -0.111 0.000 1.025 2 A HN 0.493 nan 8.150 nan 0.000 0.490 3 P HA 0.185 nan 4.420 nan 0.000 0.266 3 P C 0.970 178.123 177.300 -0.245 0.000 1.195 3 P CA 0.656 63.627 63.100 -0.216 0.000 0.768 3 P CB 0.775 32.217 31.700 -0.431 0.000 0.838 4 G N 2.073 110.756 108.800 -0.195 0.000 2.545 4 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.212 4 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.212 4 G C 0.181 175.015 174.900 -0.111 0.000 1.144 4 G CA 0.055 45.076 45.100 -0.131 0.000 0.813 4 G HN 0.695 nan 8.290 nan 0.000 0.531 5 N N -1.590 117.008 118.700 -0.169 0.000 2.607 5 N HA 0.288 5.027 4.740 -0.000 0.000 0.271 5 N C -1.558 173.896 175.510 -0.093 0.000 1.142 5 N CA -0.832 52.173 53.050 -0.075 0.000 0.810 5 N CB 0.407 38.876 38.487 -0.029 0.000 1.306 5 N HN 0.032 nan 8.380 nan 0.000 0.536 6 Y N 2.138 122.435 120.300 -0.005 0.000 2.537 6 Y HA 0.252 4.802 4.550 -0.000 0.000 0.339 6 Y C -1.246 174.653 175.900 -0.002 0.000 1.066 6 Y CA -1.322 56.777 58.100 -0.003 0.000 1.357 6 Y CB 0.255 38.712 38.460 -0.006 0.000 1.175 6 Y HN 0.442 nan 8.280 nan 0.000 0.525 7 P HA 0.107 nan 4.420 nan 0.000 0.266 7 P C -0.517 176.829 177.300 0.076 0.000 1.195 7 P CA -0.277 62.867 63.100 0.073 0.000 0.768 7 P CB 0.902 32.630 31.700 0.047 0.000 0.838 8 A N 3.745 126.596 122.820 0.051 0.000 2.462 8 A HA 0.262 4.582 4.320 -0.000 0.000 0.243 8 A C 0.810 178.412 177.584 0.030 0.000 1.076 8 A CA -0.438 51.622 52.037 0.037 0.000 0.773 8 A CB -0.284 18.732 19.000 0.026 0.000 1.010 8 A HN 0.578 nan 8.150 nan 0.000 0.493 9 L N 0.000 121.236 121.223 0.022 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.850 54.840 0.017 0.000 0.813 9 L CB 0.000 42.065 42.059 0.010 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502