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_C DATA FIRST_RESID 688 DATA SEQUENCE KILHRLLQDS 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 0.065 0.000 0.988 688 K CA 0.000 56.305 56.287 0.030 0.000 0.838 688 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 689 I N 1.100 121.698 120.570 0.046 0.000 2.133 689 I HA -0.241 3.928 4.170 -0.001 0.000 0.238 689 I C 2.189 178.337 176.117 0.052 0.000 1.074 689 I CA 0.870 62.195 61.300 0.042 0.000 1.342 689 I CB -0.766 37.249 38.000 0.025 0.000 1.053 689 I HN 0.248 nan 8.210 nan 0.000 0.404 690 L N 1.256 122.509 121.223 0.050 0.000 1.976 690 L HA -0.324 4.016 4.340 -0.001 0.000 0.223 690 L C 2.780 179.687 176.870 0.061 0.000 1.081 690 L CA 2.174 57.041 54.840 0.045 0.000 0.784 690 L CB -1.536 40.549 42.059 0.044 0.000 0.896 690 L HN 0.350 nan 8.230 nan 0.000 0.438 691 H N -0.098 118.972 119.070 -0.000 0.000 2.321 691 H HA -0.231 4.325 4.556 -0.000 0.000 0.295 691 H C 2.479 177.807 175.328 -0.000 0.000 1.102 691 H CA 2.381 58.429 56.048 -0.000 0.000 1.266 691 H CB 0.007 29.769 29.762 -0.000 0.000 1.363 691 H HN 0.340 nan 8.280 nan 0.000 0.492 692 R N -0.038 120.560 120.500 0.164 0.000 2.097 692 R HA -0.156 4.183 4.340 -0.001 0.000 0.236 692 R C 2.525 178.832 176.300 0.012 0.000 1.135 692 R CA 1.665 57.822 56.100 0.094 0.000 0.934 692 R CB -0.257 30.089 30.300 0.077 0.000 0.846 692 R HN 0.216 nan 8.270 nan 0.000 0.431 693 L N 1.065 122.293 121.223 0.008 0.000 2.081 693 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 693 L C 2.364 179.214 176.870 -0.032 0.000 1.080 693 L CA 1.514 56.349 54.840 -0.008 0.000 0.754 693 L CB -0.806 41.253 42.059 -0.001 0.000 0.893 693 L HN 0.264 nan 8.230 nan 0.000 0.433 694 L N -1.703 119.482 121.223 -0.063 0.000 2.217 694 L HA -0.171 4.168 4.340 -0.001 0.000 0.211 694 L C 2.492 179.301 176.870 -0.101 0.000 1.107 694 L CA 0.768 55.556 54.840 -0.087 0.000 0.783 694 L CB -0.378 41.607 42.059 -0.122 0.000 0.919 694 L HN 0.337 nan 8.230 nan 0.000 0.442 695 Q N -0.295 119.434 119.800 -0.119 0.000 2.297 695 Q HA -0.096 4.244 4.340 -0.001 0.000 0.204 695 Q C -0.081 175.893 176.000 -0.043 0.000 0.962 695 Q CA 0.312 56.058 55.803 -0.094 0.000 0.879 695 Q CB 0.283 28.977 28.738 -0.074 0.000 0.947 695 Q HN 0.359 nan 8.270 nan 0.000 0.462 696 D N 1.373 121.755 120.400 -0.031 0.000 2.487 696 D HA -0.036 4.603 4.640 -0.001 0.000 0.243 696 D C 0.071 176.360 176.300 -0.019 0.000 1.154 696 D CA 0.250 54.240 54.000 -0.017 0.000 0.876 696 D CB 0.843 41.636 40.800 -0.012 0.000 1.161 696 D HN 0.224 nan 8.370 nan 0.000 0.478 697 S N 0.000 115.692 115.700 -0.013 0.000 2.498 697 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 697 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 697 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 697 S HN 0.000 nan 8.310 nan 0.000 0.517