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 2q6j_1_D DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQD 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 687 H HA 0.000 nan 4.556 nan 0.000 0.296 687 H C 0.000 175.264 175.328 -0.107 0.000 0.993 687 H CA 0.000 55.910 56.048 -0.230 0.000 1.023 687 H CB 0.000 29.675 29.762 -0.145 0.000 1.292 688 K N 6.129 126.677 120.400 0.246 0.000 2.622 688 K HA 0.072 4.392 4.320 -0.000 0.000 0.263 688 K C 0.314 177.003 176.600 0.149 0.000 0.947 688 K CA -0.692 55.731 56.287 0.226 0.000 0.885 688 K CB 0.957 33.578 32.500 0.202 0.000 1.362 688 K HN 0.306 nan 8.250 nan 0.000 0.413 689 I N 2.753 123.384 120.570 0.101 0.000 2.093 689 I HA -0.332 3.837 4.170 -0.000 0.000 0.239 689 I C 2.139 178.292 176.117 0.060 0.000 1.026 689 I CA 1.611 62.944 61.300 0.055 0.000 1.295 689 I CB -1.216 36.809 38.000 0.042 0.000 1.007 689 I HN 0.731 nan 8.210 nan 0.000 0.401 690 L N -0.016 121.246 121.223 0.065 0.000 2.349 690 L HA -0.211 4.129 4.340 -0.000 0.000 0.220 690 L C 2.502 179.403 176.870 0.052 0.000 1.130 690 L CA 1.725 56.592 54.840 0.045 0.000 0.791 690 L CB -0.990 41.087 42.059 0.032 0.000 0.918 690 L HN 0.300 nan 8.230 nan 0.000 0.444 691 H N -1.447 117.632 119.070 0.015 0.000 2.307 691 H HA -0.023 4.533 4.556 0.000 0.000 0.303 691 H C 2.157 177.483 175.328 -0.003 0.000 1.073 691 H CA 1.249 57.306 56.048 0.014 0.000 1.338 691 H CB 0.215 29.997 29.762 0.034 0.000 1.389 691 H HN 0.040 nan 8.280 nan 0.000 0.503 692 R N 0.580 121.175 120.500 0.158 0.000 2.115 692 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 692 R C 2.185 178.503 176.300 0.030 0.000 1.100 692 R CA 0.674 56.816 56.100 0.070 0.000 0.980 692 R CB -0.527 29.772 30.300 -0.002 0.000 0.875 692 R HN 0.405 nan 8.270 nan 0.000 0.445 693 L N 0.156 121.391 121.223 0.021 0.000 2.456 693 L HA -0.057 4.283 4.340 -0.000 0.000 0.224 693 L C 1.784 178.652 176.870 -0.004 0.000 1.148 693 L CA 0.551 55.395 54.840 0.005 0.000 0.825 693 L CB -0.156 41.906 42.059 0.005 0.000 0.937 693 L HN 0.049 nan 8.230 nan 0.000 0.450 694 L N -1.327 119.889 121.223 -0.011 0.000 2.607 694 L HA 0.035 4.375 4.340 -0.000 0.000 0.228 694 L C 1.959 178.818 176.870 -0.019 0.000 1.123 694 L CA 0.361 55.184 54.840 -0.029 0.000 0.890 694 L CB 0.247 42.266 42.059 -0.067 0.000 1.103 694 L HN 0.251 nan 8.230 nan 0.000 0.468 695 Q N -1.015 118.785 119.800 0.000 0.000 2.431 695 Q HA 0.002 4.342 4.340 -0.000 0.000 0.244 695 Q C 0.141 176.144 176.000 0.006 0.000 0.880 695 Q CA -0.141 55.667 55.803 0.009 0.000 0.954 695 Q CB 0.461 29.219 28.738 0.033 0.000 1.105 695 Q HN 0.441 nan 8.270 nan 0.000 0.558 696 D N 0.000 120.403 120.400 0.004 0.000 6.856 696 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 696 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 696 D CB 0.000 40.798 40.800 -0.002 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683