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 3l0j_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 0.000 176.651 176.600 0.084 0.000 0.988 688 K CA 0.000 56.303 56.287 0.027 0.000 0.838 688 K CB 0.000 32.507 32.500 0.011 0.000 1.064 689 I N 2.482 123.086 120.570 0.058 0.000 2.226 689 I HA -0.158 4.013 4.170 0.001 0.000 0.245 689 I C 2.464 178.613 176.117 0.054 0.000 1.100 689 I CA 1.520 62.851 61.300 0.052 0.000 1.374 689 I CB -0.699 37.319 38.000 0.029 0.000 1.057 689 I HN 0.239 nan 8.210 nan 0.000 0.413 690 L N 0.063 121.319 121.223 0.056 0.000 2.017 690 L HA -0.280 4.060 4.340 0.001 0.000 0.208 690 L C 2.819 179.723 176.870 0.056 0.000 1.073 690 L CA 1.477 56.345 54.840 0.046 0.000 0.745 690 L CB -0.786 41.298 42.059 0.043 0.000 0.894 690 L HN 0.390 nan 8.230 nan 0.000 0.432 691 H N 1.120 120.190 119.070 -0.000 0.000 2.289 691 H HA -0.227 4.329 4.556 -0.000 0.000 0.296 691 H C 2.257 177.585 175.328 -0.000 0.000 1.091 691 H CA 2.167 58.215 56.048 -0.000 0.000 1.274 691 H CB -0.002 29.760 29.762 -0.000 0.000 1.364 691 H HN 0.309 nan 8.280 nan 0.000 0.490 692 R N 0.098 120.586 120.500 -0.021 0.000 2.120 692 R HA -0.072 4.268 4.340 0.001 0.000 0.234 692 R C 2.909 179.162 176.300 -0.078 0.000 1.123 692 R CA 1.219 57.279 56.100 -0.068 0.000 0.975 692 R CB -0.186 30.138 30.300 0.040 0.000 0.866 692 R HN 0.337 nan 8.270 nan 0.000 0.446 693 L N 0.643 121.840 121.223 -0.044 0.000 2.093 693 L HA -0.129 4.211 4.340 0.001 0.000 0.208 693 L C 2.244 179.081 176.870 -0.055 0.000 1.085 693 L CA 1.068 55.886 54.840 -0.037 0.000 0.755 693 L CB -0.293 41.757 42.059 -0.015 0.000 0.904 693 L HN 0.199 nan 8.230 nan 0.000 0.435 694 L N -1.013 120.164 121.223 -0.078 0.000 2.217 694 L HA -0.126 4.214 4.340 0.001 0.000 0.211 694 L C 2.258 179.066 176.870 -0.103 0.000 1.107 694 L CA 0.572 55.365 54.840 -0.079 0.000 0.783 694 L CB -0.382 41.635 42.059 -0.070 0.000 0.919 694 L HN 0.330 nan 8.230 nan 0.000 0.442 695 Q N -0.704 119.001 119.800 -0.157 0.000 2.392 695 Q HA 0.050 4.390 4.340 0.001 0.000 0.203 695 Q C 0.016 175.962 176.000 -0.089 0.000 0.917 695 Q CA 0.306 56.020 55.803 -0.150 0.000 0.939 695 Q CB 0.031 28.625 28.738 -0.242 0.000 1.063 695 Q HN 0.271 nan 8.270 nan 0.000 0.516 696 D N 1.899 122.257 120.400 -0.071 0.000 2.336 696 D HA 0.059 4.700 4.640 0.001 0.000 0.249 696 D C 0.194 176.475 176.300 -0.032 0.000 1.213 696 D CA 0.122 54.096 54.000 -0.045 0.000 0.870 696 D CB 0.649 41.427 40.800 -0.036 0.000 1.076 696 D HN 0.139 nan 8.370 nan 0.000 0.483 697 S N 0.000 115.684 115.700 -0.026 0.000 2.498 697 S HA 0.000 4.471 4.470 0.001 0.000 0.327 697 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 697 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 697 S HN 0.000 nan 8.310 nan 0.000 0.517