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 2b1z_1_C DATA FIRST_RESID 688 DATA SEQUENCE KILHRLLQ 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 0.000 176.639 176.600 0.066 0.000 0.988 688 K CA 0.000 56.298 56.287 0.019 0.000 0.838 688 K CB 0.000 32.515 32.500 0.025 0.000 1.064 689 I N 1.249 121.846 120.570 0.046 0.000 2.315 689 I HA -0.244 3.927 4.170 0.002 0.000 0.248 689 I C 2.144 178.294 176.117 0.055 0.000 1.117 689 I CA 1.100 62.427 61.300 0.045 0.000 1.404 689 I CB -0.126 37.890 38.000 0.027 0.000 1.071 689 I HN 0.496 nan 8.210 nan 0.000 0.419 690 L N 0.610 121.868 121.223 0.058 0.000 2.042 690 L HA -0.273 4.068 4.340 0.002 0.000 0.210 690 L C 2.509 179.419 176.870 0.067 0.000 1.076 690 L CA 2.053 56.924 54.840 0.051 0.000 0.749 690 L CB -0.903 41.185 42.059 0.048 0.000 0.893 690 L HN 0.207 nan 8.230 nan 0.000 0.432 691 H N -0.363 118.707 119.070 -0.000 0.000 2.289 691 H HA -0.192 4.364 4.556 -0.000 0.000 0.296 691 H C 2.514 177.842 175.328 -0.000 0.000 1.091 691 H CA 2.455 58.503 56.048 -0.000 0.000 1.274 691 H CB -0.048 29.714 29.762 -0.000 0.000 1.364 691 H HN 0.229 nan 8.280 nan 0.000 0.490 692 R N 0.306 120.871 120.500 0.108 0.000 2.081 692 R HA -0.105 4.236 4.340 0.002 0.000 0.235 692 R C 2.337 178.637 176.300 0.000 0.000 1.131 692 R CA 1.506 57.633 56.100 0.044 0.000 0.960 692 R CB -0.365 29.967 30.300 0.054 0.000 0.856 692 R HN 0.396 nan 8.270 nan 0.000 0.436 693 L N 0.712 121.938 121.223 0.004 0.000 2.046 693 L HA -0.201 4.140 4.340 0.002 0.000 0.208 693 L C 2.541 179.395 176.870 -0.027 0.000 1.077 693 L CA 1.113 55.949 54.840 -0.007 0.000 0.747 693 L CB -0.437 41.623 42.059 0.001 0.000 0.896 693 L HN 0.231 nan 8.230 nan 0.000 0.432 694 L N -0.893 120.301 121.223 -0.048 0.000 2.083 694 L HA -0.168 4.173 4.340 0.002 0.000 0.209 694 L C 1.618 178.441 176.870 -0.079 0.000 1.083 694 L CA 0.878 55.676 54.840 -0.070 0.000 0.752 694 L CB -0.308 41.688 42.059 -0.104 0.000 0.899 694 L HN 0.370 nan 8.230 nan 0.000 0.433 695 Q N 0.000 119.744 119.800 -0.093 0.000 2.315 695 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 695 Q CA 0.000 55.761 55.803 -0.070 0.000 1.022 695 Q CB 0.000 28.696 28.738 -0.070 0.000 1.108 695 Q HN 0.000 nan 8.270 nan 0.000 0.481