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 3e00_1_G 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 0.000 176.631 176.600 0.052 0.000 0.988 688 K CA 0.000 56.300 56.287 0.021 0.000 0.838 688 K CB 0.000 32.504 32.500 0.006 0.000 1.064 689 I N 1.996 122.593 120.570 0.045 0.000 2.072 689 I HA -0.182 3.988 4.170 -0.000 0.000 0.235 689 I C 2.244 178.395 176.117 0.056 0.000 1.058 689 I CA 1.667 62.992 61.300 0.041 0.000 1.320 689 I CB -0.369 37.647 38.000 0.027 0.000 1.047 689 I HN 0.323 nan 8.210 nan 0.000 0.397 690 L N 0.461 121.716 121.223 0.053 0.000 2.081 690 L HA -0.294 4.046 4.340 -0.000 0.000 0.212 690 L C 2.602 179.506 176.870 0.057 0.000 1.080 690 L CA 2.073 56.937 54.840 0.040 0.000 0.754 690 L CB -1.143 40.931 42.059 0.025 0.000 0.893 690 L HN 0.321 nan 8.230 nan 0.000 0.433 691 H N -0.241 118.829 119.070 -0.000 0.000 2.495 691 H HA -0.095 4.461 4.556 -0.000 0.000 0.287 691 H C 2.349 177.677 175.328 -0.000 0.000 1.033 691 H CA 1.474 57.522 56.048 -0.000 0.000 1.307 691 H CB 0.203 29.965 29.762 -0.000 0.000 1.401 691 H HN 0.454 nan 8.280 nan 0.000 0.555 692 R N -0.132 120.466 120.500 0.163 0.000 2.055 692 R HA -0.057 4.283 4.340 -0.000 0.000 0.226 692 R C 2.004 178.343 176.300 0.065 0.000 1.135 692 R CA 0.793 56.953 56.100 0.100 0.000 0.959 692 R CB -0.070 30.264 30.300 0.055 0.000 0.854 692 R HN 0.127 nan 8.270 nan 0.000 0.431 693 L N 1.038 122.287 121.223 0.043 0.000 2.450 693 L HA -0.098 4.242 4.340 -0.000 0.000 0.224 693 L C 1.829 178.706 176.870 0.012 0.000 1.149 693 L CA 1.208 56.061 54.840 0.022 0.000 0.816 693 L CB -0.169 41.898 42.059 0.014 0.000 0.932 693 L HN 0.273 nan 8.230 nan 0.000 0.449 694 L N -2.331 118.898 121.223 0.009 0.000 2.425 694 L HA 0.039 4.379 4.340 -0.000 0.000 0.215 694 L C 2.278 179.145 176.870 -0.004 0.000 1.065 694 L CA 0.066 54.891 54.840 -0.025 0.000 0.842 694 L CB -0.182 41.819 42.059 -0.096 0.000 1.033 694 L HN 0.123 nan 8.230 nan 0.000 0.474 695 Q N 1.266 121.100 119.800 0.057 0.000 2.291 695 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 695 Q C 0.075 176.106 176.000 0.050 0.000 0.976 695 Q CA 1.169 57.029 55.803 0.095 0.000 0.875 695 Q CB -0.106 28.733 28.738 0.169 0.000 0.927 695 Q HN 0.669 nan 8.270 nan 0.000 0.450 696 D N 0.000 120.420 120.400 0.033 0.000 6.856 696 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 696 D CA 0.000 54.013 54.000 0.021 0.000 0.868 696 D CB 0.000 40.812 40.800 0.020 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683