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 1nln_1_B DATA FIRST_RESID 300 DATA SEQUENCE GVQSLKRRRC F 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 300 G HA2 0.000 nan 3.960 nan 0.000 0.244 300 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 300 G C 0.000 174.901 174.900 0.002 0.000 0.946 300 G CA 0.000 45.101 45.100 0.002 0.000 0.502 301 V N -1.861 118.055 119.914 0.003 0.000 2.715 301 V HA 0.801 4.921 4.120 0.000 0.000 0.310 301 V C -0.476 175.620 176.094 0.003 0.000 1.054 301 V CA -1.007 61.295 62.300 0.003 0.000 0.928 301 V CB 1.634 33.459 31.823 0.003 0.000 1.007 301 V HN 0.647 nan 8.190 nan 0.000 0.437 302 Q N 2.346 122.147 119.800 0.003 0.000 2.312 302 Q HA 0.677 5.017 4.340 0.000 0.000 0.236 302 Q C 0.140 176.142 176.000 0.004 0.000 0.965 302 Q CA 0.075 55.880 55.803 0.003 0.000 0.894 302 Q CB 1.591 30.330 28.738 0.003 0.000 1.225 302 Q HN 1.220 nan 8.270 nan 0.000 0.478 303 S N -0.128 115.574 115.700 0.004 0.000 2.579 303 S HA 0.717 5.187 4.470 0.000 0.000 0.272 303 S C -1.299 173.305 174.600 0.005 0.000 1.141 303 S CA -0.947 57.256 58.200 0.005 0.000 0.843 303 S CB 1.407 64.611 63.200 0.006 0.000 1.122 303 S HN 0.374 nan 8.310 nan 0.000 0.468 304 L N 0.863 122.090 121.223 0.006 0.000 2.334 304 L HA 0.701 5.041 4.340 0.000 0.000 0.276 304 L C -0.903 175.971 176.870 0.008 0.000 1.014 304 L CA -0.279 54.565 54.840 0.006 0.000 0.815 304 L CB 1.411 43.474 42.059 0.006 0.000 1.268 304 L HN 0.827 nan 8.230 nan 0.000 0.428 305 K N 4.797 125.201 120.400 0.006 0.000 2.221 305 K HA 0.648 4.969 4.320 0.000 0.000 0.258 305 K C -1.012 175.592 176.600 0.006 0.000 0.944 305 K CA -0.708 55.584 56.287 0.008 0.000 0.823 305 K CB 1.872 34.376 32.500 0.006 0.000 1.113 305 K HN 0.567 nan 8.250 nan 0.000 0.431 306 R N 1.783 122.288 120.500 0.009 0.000 2.574 306 R HA 0.266 4.606 4.340 0.000 0.000 0.288 306 R C -0.993 175.309 176.300 0.003 0.000 1.004 306 R CA -1.105 54.997 56.100 0.003 0.000 0.895 306 R CB 2.011 32.314 30.300 0.005 0.000 1.191 306 R HN 0.377 nan 8.270 nan 0.000 0.444 307 R N 2.361 122.855 120.500 -0.010 0.000 2.340 307 R HA 0.248 4.589 4.340 0.000 0.000 0.300 307 R C -0.806 175.466 176.300 -0.046 0.000 1.069 307 R CA 0.066 56.158 56.100 -0.015 0.000 0.984 307 R CB 0.677 30.964 30.300 -0.022 0.000 1.003 307 R HN 0.386 nan 8.270 nan 0.000 0.459 308 R N 4.238 124.711 120.500 -0.045 0.000 2.476 308 R HA 0.442 4.782 4.340 0.000 0.000 0.305 308 R C -1.117 175.028 176.300 -0.258 0.000 0.965 308 R CA -0.568 55.426 56.100 -0.177 0.000 0.867 308 R CB 1.331 31.601 30.300 -0.050 0.000 1.176 308 R HN 0.644 nan 8.270 nan 0.000 0.447 309 C N 3.207 122.231 119.300 -0.461 0.000 2.493 309 C HA 0.745 5.205 4.460 0.000 0.000 0.326 309 C C -0.288 174.338 174.990 -0.606 0.000 1.200 309 C CA -0.538 58.294 59.018 -0.311 0.000 1.739 309 C CB 0.602 28.251 27.740 -0.151 0.000 2.300 309 C HN 0.720 nan 8.230 nan 0.000 0.500 310 F N 0.000 119.950 119.950 -0.000 0.000 0.000 310 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 310 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 310 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 310 F HN 0.000 nan 8.300 nan 0.000 0.000