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 2b1v_1_C DATA FIRST_RESID 688 DATA SEQUENCE KILHRLLQD 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 0.000 176.637 176.600 0.062 0.000 0.988 688 K CA 0.000 56.300 56.287 0.021 0.000 0.838 688 K CB 0.000 32.508 32.500 0.014 0.000 1.064 689 I N 3.140 123.737 120.570 0.045 0.000 2.226 689 I HA -0.252 3.919 4.170 0.002 0.000 0.245 689 I C 2.050 178.198 176.117 0.053 0.000 1.100 689 I CA 0.943 62.269 61.300 0.043 0.000 1.374 689 I CB -0.191 37.824 38.000 0.026 0.000 1.057 689 I HN 0.624 nan 8.210 nan 0.000 0.413 690 L N 0.545 121.801 121.223 0.055 0.000 2.042 690 L HA -0.283 4.058 4.340 0.002 0.000 0.210 690 L C 2.635 179.541 176.870 0.059 0.000 1.076 690 L CA 2.004 56.872 54.840 0.047 0.000 0.749 690 L CB -1.065 41.020 42.059 0.044 0.000 0.893 690 L HN 0.286 nan 8.230 nan 0.000 0.432 691 H N -0.365 118.705 119.070 -0.000 0.000 2.319 691 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 691 H C 2.383 177.711 175.328 -0.000 0.000 1.092 691 H CA 1.946 57.994 56.048 -0.000 0.000 1.302 691 H CB 0.180 29.942 29.762 -0.000 0.000 1.373 691 H HN 0.259 nan 8.280 nan 0.000 0.497 692 R N 0.742 121.309 120.500 0.112 0.000 2.081 692 R HA -0.104 4.237 4.340 0.002 0.000 0.235 692 R C 2.729 179.028 176.300 -0.001 0.000 1.131 692 R CA 0.993 57.125 56.100 0.053 0.000 0.960 692 R CB -0.441 29.895 30.300 0.060 0.000 0.856 692 R HN 0.363 nan 8.270 nan 0.000 0.436 693 L N 0.548 121.771 121.223 0.000 0.000 2.083 693 L HA -0.184 4.157 4.340 0.002 0.000 0.209 693 L C 2.522 179.371 176.870 -0.033 0.000 1.083 693 L CA 1.026 55.859 54.840 -0.011 0.000 0.752 693 L CB -0.383 41.674 42.059 -0.002 0.000 0.899 693 L HN 0.214 nan 8.230 nan 0.000 0.433 694 L N -0.882 120.306 121.223 -0.059 0.000 2.141 694 L HA -0.191 4.150 4.340 0.002 0.000 0.209 694 L C 2.806 179.617 176.870 -0.098 0.000 1.094 694 L CA 0.964 55.754 54.840 -0.083 0.000 0.763 694 L CB -0.411 41.580 42.059 -0.114 0.000 0.908 694 L HN 0.334 nan 8.230 nan 0.000 0.437 695 Q N -0.296 119.431 119.800 -0.123 0.000 2.167 695 Q HA -0.070 4.271 4.340 0.002 0.000 0.202 695 Q C 0.210 176.180 176.000 -0.050 0.000 0.970 695 Q CA 0.894 56.638 55.803 -0.098 0.000 0.855 695 Q CB -0.031 28.651 28.738 -0.092 0.000 0.911 695 Q HN 0.505 nan 8.270 nan 0.000 0.438 696 D N 0.000 120.378 120.400 -0.037 0.000 6.856 696 D HA 0.000 4.641 4.640 0.002 0.000 0.175 696 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 696 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683