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 3kyo_1_P DATA FIRST_RESID 1 DATA SEQUENCE KLPAQFYIL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.622 176.600 0.037 0.000 0.988 1 K CA 0.000 56.303 56.287 0.027 0.000 0.838 1 K CB 0.000 32.511 32.500 0.018 0.000 1.064 2 L N 4.207 125.466 121.223 0.059 0.000 2.464 2 L HA 0.380 4.720 4.340 0.000 0.000 0.264 2 L C -1.535 175.364 176.870 0.049 0.000 1.199 2 L CA -1.535 53.362 54.840 0.095 0.000 0.818 2 L CB 0.120 42.285 42.059 0.177 0.000 1.102 2 L HN 0.628 nan 8.230 nan 0.000 0.473 3 P HA 0.067 nan 4.420 nan 0.000 0.272 3 P C -0.325 176.830 177.300 -0.241 0.000 1.230 3 P CA -0.362 62.641 63.100 -0.162 0.000 0.788 3 P CB 0.863 32.388 31.700 -0.291 0.000 0.949 4 A N 1.177 123.854 122.820 -0.238 0.000 2.132 4 A HA 0.026 4.346 4.320 0.000 0.000 0.213 4 A C 0.894 178.294 177.584 -0.308 0.000 1.154 4 A CA 0.771 52.710 52.037 -0.164 0.000 0.753 4 A CB -0.239 18.710 19.000 -0.085 0.000 0.826 4 A HN 0.658 nan 8.150 nan 0.000 0.469 5 Q N -1.484 117.943 119.800 -0.622 0.000 2.377 5 Q HA 0.690 5.030 4.340 0.000 0.000 0.271 5 Q C -1.860 173.296 176.000 -1.407 0.000 1.077 5 Q CA -0.516 54.847 55.803 -0.734 0.000 0.820 5 Q CB 2.267 30.667 28.738 -0.564 0.000 1.347 5 Q HN 0.338 nan 8.270 nan 0.000 0.444 6 F N 0.432 119.993 119.950 -0.649 0.000 2.591 6 F HA 0.506 5.033 4.527 0.000 0.000 0.309 6 F C -1.024 174.421 175.800 -0.592 0.000 1.098 6 F CA -0.752 56.937 58.000 -0.519 0.000 0.937 6 F CB 1.345 40.225 39.000 -0.199 0.000 1.250 6 F HN 0.411 nan 8.300 nan 0.000 0.447 7 Y N 1.609 122.000 120.300 0.152 0.000 2.587 7 Y HA 0.694 5.244 4.550 0.000 0.000 0.337 7 Y C -0.205 175.739 175.900 0.074 0.000 1.065 7 Y CA -1.357 56.789 58.100 0.076 0.000 1.126 7 Y CB 1.476 39.957 38.460 0.036 0.000 1.279 7 Y HN 0.308 nan 8.280 nan 0.000 0.489 8 I N 2.970 123.680 120.570 0.233 0.000 2.331 8 I HA 0.251 4.421 4.170 0.000 0.000 0.292 8 I C -0.319 175.863 176.117 0.108 0.000 0.998 8 I CA -0.238 61.142 61.300 0.133 0.000 1.267 8 I CB 0.613 38.671 38.000 0.097 0.000 1.386 8 I HN 0.336 nan 8.210 nan 0.000 0.476 9 L N 0.000 121.272 121.223 0.082 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.874 54.840 0.057 0.000 0.813 9 L CB 0.000 42.089 42.059 0.050 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502