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 1fzo_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 0.000 175.798 175.800 -0.003 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 5.110 127.751 122.820 -0.299 0.000 2.346 2 A HA 0.665 4.985 4.320 -0.000 0.000 0.252 2 A C -2.305 175.133 177.584 -0.244 0.000 1.089 2 A CA -1.023 50.885 52.037 -0.214 0.000 0.797 2 A CB -0.474 18.410 19.000 -0.193 0.000 1.047 2 A HN 0.492 nan 8.150 nan 0.000 0.494 3 P HA 0.109 nan 4.420 nan 0.000 0.265 3 P C 1.255 178.366 177.300 -0.315 0.000 1.187 3 P CA 0.809 63.724 63.100 -0.308 0.000 0.766 3 P CB 0.485 31.831 31.700 -0.590 0.000 0.820 4 G N 2.416 111.087 108.800 -0.215 0.000 2.469 4 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 4 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 4 G C 0.392 175.189 174.900 -0.171 0.000 1.136 4 G CA 1.126 46.133 45.100 -0.154 0.000 0.759 4 G HN 0.834 nan 8.290 nan 0.000 0.562 5 N N -3.813 114.735 118.700 -0.253 0.000 3.227 5 N HA 0.382 5.122 4.740 -0.000 0.000 0.241 5 N C -1.974 173.335 175.510 -0.334 0.000 1.480 5 N CA -0.997 51.940 53.050 -0.188 0.000 0.886 5 N CB 0.633 39.084 38.487 -0.060 0.000 1.406 5 N HN -0.062 nan 8.380 nan 0.000 0.514 6 Y N -0.261 120.025 120.300 -0.023 0.000 2.447 6 Y HA 0.464 5.013 4.550 -0.000 0.000 0.325 6 Y C -2.214 173.678 175.900 -0.013 0.000 0.976 6 Y CA -1.525 56.564 58.100 -0.018 0.000 1.280 6 Y CB 1.164 39.612 38.460 -0.020 0.000 1.104 6 Y HN 0.445 nan 8.280 nan 0.000 0.486 7 P HA 0.049 nan 4.420 nan 0.000 0.263 7 P C -0.219 177.120 177.300 0.066 0.000 1.175 7 P CA 0.016 63.149 63.100 0.056 0.000 0.761 7 P CB 0.690 32.409 31.700 0.031 0.000 0.794 8 A N 3.386 126.233 122.820 0.045 0.000 2.483 8 A HA 0.193 4.513 4.320 -0.000 0.000 0.238 8 A C 0.466 178.066 177.584 0.027 0.000 1.070 8 A CA -0.239 51.818 52.037 0.034 0.000 0.770 8 A CB -0.329 18.684 19.000 0.022 0.000 1.008 8 A HN 0.542 nan 8.150 nan 0.000 0.497 9 L N 0.000 121.236 121.223 0.021 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.849 54.840 0.016 0.000 0.813 9 L CB 0.000 42.065 42.059 0.009 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502