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 2qgt_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 0.000 176.648 176.600 0.079 0.000 0.988 688 K CA 0.000 56.304 56.287 0.028 0.000 0.838 688 K CB 0.000 32.503 32.500 0.005 0.000 1.064 689 I N 2.316 122.917 120.570 0.052 0.000 2.179 689 I HA -0.239 3.931 4.170 0.001 0.000 0.242 689 I C 2.260 178.409 176.117 0.054 0.000 1.088 689 I CA 1.110 62.438 61.300 0.047 0.000 1.357 689 I CB -0.159 37.857 38.000 0.028 0.000 1.051 689 I HN 0.278 nan 8.210 nan 0.000 0.409 690 L N 0.706 121.962 121.223 0.055 0.000 2.012 690 L HA -0.295 4.045 4.340 0.001 0.000 0.210 690 L C 2.591 179.498 176.870 0.061 0.000 1.073 690 L CA 2.173 57.042 54.840 0.047 0.000 0.748 690 L CB -1.026 41.060 42.059 0.045 0.000 0.891 690 L HN 0.271 nan 8.230 nan 0.000 0.431 691 H N -0.733 118.337 119.070 -0.000 0.000 2.353 691 H HA -0.238 4.318 4.556 -0.000 0.000 0.298 691 H C 2.358 177.686 175.328 -0.000 0.000 1.103 691 H CA 2.270 58.318 56.048 -0.000 0.000 1.293 691 H CB 0.019 29.781 29.762 -0.000 0.000 1.372 691 H HN 0.291 nan 8.280 nan 0.000 0.501 692 R N -0.079 120.464 120.500 0.073 0.000 2.066 692 R HA -0.063 4.278 4.340 0.001 0.000 0.232 692 R C 2.024 178.306 176.300 -0.030 0.000 1.131 692 R CA 1.339 57.449 56.100 0.018 0.000 0.955 692 R CB -0.751 29.580 30.300 0.052 0.000 0.851 692 R HN 0.337 nan 8.270 nan 0.000 0.432 693 L N 0.486 121.700 121.223 -0.014 0.000 2.131 693 L HA -0.064 4.277 4.340 0.001 0.000 0.210 693 L C 2.094 178.941 176.870 -0.039 0.000 1.092 693 L CA 1.460 56.288 54.840 -0.019 0.000 0.759 693 L CB -0.638 41.417 42.059 -0.006 0.000 0.903 693 L HN 0.244 nan 8.230 nan 0.000 0.435 694 L N -1.417 119.768 121.223 -0.064 0.000 2.362 694 L HA -0.191 4.149 4.340 0.001 0.000 0.219 694 L C 2.281 179.094 176.870 -0.095 0.000 1.134 694 L CA 0.807 55.600 54.840 -0.079 0.000 0.807 694 L CB -0.208 41.792 42.059 -0.099 0.000 0.927 694 L HN 0.422 nan 8.230 nan 0.000 0.447 695 Q N -1.088 118.646 119.800 -0.110 0.000 2.349 695 Q HA -0.068 4.272 4.340 0.001 0.000 0.209 695 Q C 1.303 177.272 176.000 -0.051 0.000 0.920 695 Q CA 0.514 56.263 55.803 -0.091 0.000 0.901 695 Q CB 0.209 28.880 28.738 -0.111 0.000 1.021 695 Q HN 0.375 nan 8.270 nan 0.000 0.519 696 D N 1.382 121.758 120.400 -0.040 0.000 2.075 696 D HA -0.086 4.554 4.640 0.001 0.000 0.196 696 D C 0.715 177.003 176.300 -0.020 0.000 0.985 696 D CA 1.604 55.590 54.000 -0.024 0.000 0.834 696 D CB -0.315 40.475 40.800 -0.016 0.000 0.987 696 D HN 0.232 nan 8.370 nan 0.000 0.452 697 S N 0.000 115.688 115.700 -0.020 0.000 2.498 697 S HA 0.000 4.470 4.470 0.001 0.000 0.327 697 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 697 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 697 S HN 0.000 nan 8.310 nan 0.000 0.517