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 1xiu_1_F DATA FIRST_RESID 688 DATA SEQUENCE KILHRLLQEG 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 688 K HA 0.000 nan 4.320 nan 0.000 0.191 688 K C 0.000 176.647 176.600 0.079 0.000 0.988 688 K CA 0.000 56.345 56.287 0.097 0.000 0.838 688 K CB 0.000 32.601 32.500 0.169 0.000 1.064 689 I N -0.276 120.352 120.570 0.097 0.000 5.451 689 I HA -0.071 4.099 4.170 0.000 0.000 0.324 689 I C 1.128 177.276 176.117 0.051 0.000 0.941 689 I CA 0.012 61.346 61.300 0.056 0.000 1.700 689 I CB 0.223 38.243 38.000 0.034 0.000 2.427 689 I HN 0.002 nan 8.210 nan 0.000 0.804 690 L N 1.521 122.771 121.223 0.045 0.000 2.083 690 L HA -0.203 4.137 4.340 0.000 0.000 0.209 690 L C 2.141 178.998 176.870 -0.022 0.000 1.083 690 L CA 2.487 57.324 54.840 -0.005 0.000 0.752 690 L CB -0.755 41.280 42.059 -0.041 0.000 0.899 690 L HN 0.410 nan 8.230 nan 0.000 0.433 691 H N -0.720 118.350 119.070 -0.000 0.000 2.333 691 H HA -0.112 4.444 4.556 -0.000 0.000 0.302 691 H C 2.340 177.668 175.328 -0.000 0.000 1.075 691 H CA 1.794 57.842 56.048 -0.000 0.000 1.348 691 H CB 0.044 29.806 29.762 -0.000 0.000 1.393 691 H HN 0.185 nan 8.280 nan 0.000 0.509 692 R N 0.810 121.402 120.500 0.154 0.000 2.154 692 R HA -0.206 4.134 4.340 0.000 0.000 0.236 692 R C 2.106 178.435 176.300 0.048 0.000 1.121 692 R CA 2.109 58.255 56.100 0.077 0.000 0.915 692 R CB -0.782 29.552 30.300 0.056 0.000 0.856 692 R HN 0.319 nan 8.270 nan 0.000 0.431 693 L N 0.662 121.905 121.223 0.033 0.000 2.081 693 L HA -0.222 4.118 4.340 0.000 0.000 0.212 693 L C 2.483 179.357 176.870 0.006 0.000 1.080 693 L CA 1.238 56.086 54.840 0.014 0.000 0.754 693 L CB -0.213 41.849 42.059 0.005 0.000 0.893 693 L HN 0.349 nan 8.230 nan 0.000 0.433 694 L N -1.486 119.737 121.223 -0.000 0.000 2.395 694 L HA -0.128 4.212 4.340 0.000 0.000 0.218 694 L C 2.369 179.243 176.870 0.006 0.000 1.130 694 L CA 0.640 55.474 54.840 -0.011 0.000 0.826 694 L CB -0.104 41.929 42.059 -0.044 0.000 0.941 694 L HN 0.307 nan 8.230 nan 0.000 0.451 695 Q N -0.327 119.488 119.800 0.025 0.000 2.178 695 Q HA -0.030 4.310 4.340 0.000 0.000 0.195 695 Q C 0.331 176.342 176.000 0.019 0.000 0.960 695 Q CA 0.301 56.121 55.803 0.028 0.000 0.843 695 Q CB 0.392 29.156 28.738 0.044 0.000 0.927 695 Q HN 0.238 nan 8.270 nan 0.000 0.487 696 E N 0.915 121.126 120.200 0.018 0.000 1.833 696 E HA 0.137 4.487 4.350 0.000 0.000 0.258 696 E C -0.458 176.148 176.600 0.009 0.000 1.257 696 E CA 0.042 56.450 56.400 0.013 0.000 1.003 696 E CB 0.254 29.961 29.700 0.012 0.000 1.068 696 E HN 0.265 nan 8.360 nan 0.000 0.422 697 G N 0.000 108.804 108.800 0.007 0.000 5.446 697 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 697 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 697 G CA 0.000 45.102 45.100 0.004 0.000 0.502 697 G HN 0.000 nan 8.290 nan 0.000 0.925