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 2p1t_1_B 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 0.000 175.454 175.328 0.209 0.000 0.993 687 H CA 0.000 56.138 56.048 0.150 0.000 1.023 687 H CB 0.000 29.868 29.762 0.176 0.000 1.292 688 K N 0.215 120.709 120.400 0.157 0.000 2.097 688 K HA 0.034 4.357 4.320 0.005 0.000 0.205 688 K C 1.257 177.935 176.600 0.131 0.000 1.050 688 K CA 1.051 57.405 56.287 0.112 0.000 0.938 688 K CB 0.341 32.859 32.500 0.031 0.000 0.718 688 K HN 0.197 nan 8.250 nan 0.000 0.442 689 I N 1.276 121.912 120.570 0.110 0.000 2.142 689 I HA -0.252 3.921 4.170 0.005 0.000 0.240 689 I C 2.467 178.631 176.117 0.079 0.000 1.078 689 I CA 0.713 62.059 61.300 0.077 0.000 1.343 689 I CB -0.339 37.694 38.000 0.054 0.000 1.046 689 I HN 0.106 nan 8.210 nan 0.000 0.405 690 L N 0.447 121.720 121.223 0.083 0.000 2.012 690 L HA -0.277 4.066 4.340 0.005 0.000 0.210 690 L C 2.667 179.543 176.870 0.009 0.000 1.073 690 L CA 2.056 56.909 54.840 0.021 0.000 0.748 690 L CB -0.982 41.062 42.059 -0.024 0.000 0.891 690 L HN 0.279 nan 8.230 nan 0.000 0.431 691 H N -0.487 118.612 119.070 0.049 0.000 2.353 691 H HA -0.117 4.440 4.556 0.002 0.000 0.300 691 H C 2.413 177.755 175.328 0.023 0.000 1.090 691 H CA 1.868 57.938 56.048 0.037 0.000 1.327 691 H CB 0.078 29.863 29.762 0.038 0.000 1.383 691 H HN 0.377 nan 8.280 nan 0.000 0.508 692 R N 0.308 120.895 120.500 0.145 0.000 2.081 692 R HA -0.072 4.271 4.340 0.005 0.000 0.235 692 R C 2.635 178.965 176.300 0.050 0.000 1.131 692 R CA 0.847 56.995 56.100 0.080 0.000 0.960 692 R CB -0.150 30.186 30.300 0.060 0.000 0.856 692 R HN 0.219 nan 8.270 nan 0.000 0.436 693 L N 0.315 121.561 121.223 0.039 0.000 2.141 693 L HA -0.129 4.214 4.340 0.005 0.000 0.209 693 L C 2.164 179.040 176.870 0.011 0.000 1.094 693 L CA 0.944 55.795 54.840 0.019 0.000 0.763 693 L CB -0.225 41.841 42.059 0.011 0.000 0.908 693 L HN 0.198 nan 8.230 nan 0.000 0.437 694 L N -0.649 120.578 121.223 0.006 0.000 2.270 694 L HA -0.124 4.219 4.340 0.005 0.000 0.210 694 L C 2.700 179.575 176.870 0.010 0.000 1.104 694 L CA 0.572 55.408 54.840 -0.007 0.000 0.804 694 L CB -0.373 41.661 42.059 -0.040 0.000 0.937 694 L HN 0.379 nan 8.230 nan 0.000 0.450 695 Q N 1.151 120.969 119.800 0.029 0.000 1.967 695 Q HA -0.084 4.259 4.340 0.005 0.000 0.202 695 Q C 0.415 176.428 176.000 0.021 0.000 0.985 695 Q CA 2.068 57.891 55.803 0.033 0.000 0.839 695 Q CB 0.106 28.872 28.738 0.047 0.000 0.906 695 Q HN 0.492 nan 8.270 nan 0.000 0.423 696 D N 0.000 120.412 120.400 0.020 0.000 6.856 696 D HA 0.000 4.643 4.640 0.005 0.000 0.175 696 D CA 0.000 54.008 54.000 0.014 0.000 0.868 696 D CB 0.000 40.807 40.800 0.012 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683