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 1tfc_1_C DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQE G 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 0.000 175.367 175.328 0.066 0.000 0.993 687 H CA 0.000 56.075 56.048 0.045 0.000 1.023 687 H CB 0.000 29.792 29.762 0.050 0.000 1.292 688 K N 1.053 121.473 120.400 0.033 0.000 2.062 688 K HA 0.285 4.605 4.320 -0.000 0.000 0.205 688 K C 2.132 178.742 176.600 0.016 0.000 1.051 688 K CA 1.271 57.560 56.287 0.004 0.000 0.941 688 K CB -0.606 31.876 32.500 -0.030 0.000 0.719 688 K HN 0.663 nan 8.250 nan 0.000 0.440 689 I N 0.275 120.856 120.570 0.020 0.000 2.179 689 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 689 I C 2.594 178.738 176.117 0.045 0.000 1.088 689 I CA 1.188 62.501 61.300 0.022 0.000 1.357 689 I CB -0.222 37.787 38.000 0.015 0.000 1.051 689 I HN 0.305 nan 8.210 nan 0.000 0.409 690 L N 0.765 122.021 121.223 0.055 0.000 1.989 690 L HA -0.308 4.032 4.340 -0.000 0.000 0.211 690 L C 2.662 179.593 176.870 0.103 0.000 1.071 690 L CA 2.199 57.075 54.840 0.060 0.000 0.749 690 L CB -1.000 41.087 42.059 0.047 0.000 0.890 690 L HN 0.287 nan 8.230 nan 0.000 0.431 691 H N -0.973 118.097 119.070 -0.000 0.000 2.352 691 H HA -0.236 4.320 4.556 -0.000 0.000 0.299 691 H C 2.507 177.835 175.328 -0.000 0.000 1.097 691 H CA 1.804 57.852 56.048 -0.000 0.000 1.311 691 H CB 0.070 29.832 29.762 -0.000 0.000 1.377 691 H HN 0.333 nan 8.280 nan 0.000 0.504 692 R N 0.365 120.972 120.500 0.180 0.000 2.070 692 R HA -0.103 4.237 4.340 -0.000 0.000 0.233 692 R C 2.477 178.825 176.300 0.081 0.000 1.137 692 R CA 1.609 57.763 56.100 0.090 0.000 0.945 692 R CB -0.188 30.118 30.300 0.010 0.000 0.845 692 R HN 0.377 nan 8.270 nan 0.000 0.430 693 L N 0.727 121.986 121.223 0.059 0.000 2.127 693 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 693 L C 2.411 179.304 176.870 0.039 0.000 1.089 693 L CA 1.079 55.943 54.840 0.039 0.000 0.757 693 L CB -0.375 41.701 42.059 0.029 0.000 0.899 693 L HN 0.311 nan 8.230 nan 0.000 0.434 694 L N -0.905 120.347 121.223 0.048 0.000 2.068 694 L HA -0.184 4.156 4.340 -0.000 0.000 0.204 694 L C 2.691 179.580 176.870 0.030 0.000 1.076 694 L CA 1.090 55.946 54.840 0.026 0.000 0.753 694 L CB -0.386 41.674 42.059 0.002 0.000 0.910 694 L HN 0.276 nan 8.230 nan 0.000 0.439 695 Q N 0.318 120.159 119.800 0.069 0.000 2.135 695 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 695 Q C 2.216 178.246 176.000 0.050 0.000 0.981 695 Q CA 2.130 57.976 55.803 0.072 0.000 0.856 695 Q CB -0.030 28.809 28.738 0.167 0.000 0.902 695 Q HN 0.540 nan 8.270 nan 0.000 0.425 696 E N 0.053 120.282 120.200 0.047 0.000 2.253 696 E HA -0.124 4.226 4.350 -0.000 0.000 0.202 696 E C 0.859 177.471 176.600 0.021 0.000 1.014 696 E CA 1.372 57.790 56.400 0.030 0.000 0.823 696 E CB -0.747 28.968 29.700 0.025 0.000 0.736 696 E HN 0.624 nan 8.360 nan 0.000 0.478 697 G N 0.000 108.811 108.800 0.018 0.000 0.000 697 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 697 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 697 G CA 0.000 45.107 45.100 0.011 0.000 0.000 697 G HN 0.000 nan 8.290 nan 0.000 0.000