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 1bsx_1_Y DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQD SS 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 0.000 175.419 175.328 0.151 0.000 0.993 687 H CA 0.000 56.201 56.048 0.255 0.000 1.023 687 H CB 0.000 29.885 29.762 0.205 0.000 1.292 688 K N 0.059 120.734 120.400 0.458 0.000 5.297 688 K HA -0.244 4.076 4.320 -0.000 0.000 0.184 688 K C 1.305 178.013 176.600 0.181 0.000 1.193 688 K CA 1.859 58.283 56.287 0.227 0.000 0.658 688 K CB -2.555 30.024 32.500 0.132 0.000 0.653 688 K HN 0.556 nan 8.250 nan 0.000 0.632 689 I N 2.062 122.693 120.570 0.101 0.000 2.058 689 I HA -0.235 3.935 4.170 -0.000 0.000 0.235 689 I C 2.774 178.920 176.117 0.048 0.000 1.053 689 I CA 2.442 63.780 61.300 0.063 0.000 1.313 689 I CB -0.795 37.225 38.000 0.034 0.000 1.039 689 I HN 0.613 nan 8.210 nan 0.000 0.396 690 L N 0.177 121.396 121.223 -0.005 0.000 2.077 690 L HA -0.370 3.970 4.340 -0.000 0.000 0.231 690 L C 2.666 179.503 176.870 -0.055 0.000 1.100 690 L CA 2.214 57.009 54.840 -0.075 0.000 0.819 690 L CB -1.548 40.399 42.059 -0.186 0.000 0.913 690 L HN 0.345 nan 8.230 nan 0.000 0.446 691 H N -0.993 118.086 119.070 0.015 0.000 2.267 691 H HA -0.277 4.279 4.556 -0.000 0.000 0.291 691 H C 2.534 177.871 175.328 0.015 0.000 1.094 691 H CA 2.649 58.707 56.048 0.017 0.000 1.227 691 H CB -0.333 29.451 29.762 0.037 0.000 1.351 691 H HN 0.378 nan 8.280 nan 0.000 0.483 692 R N 1.245 121.827 120.500 0.136 0.000 2.133 692 R HA -0.154 4.186 4.340 -0.000 0.000 0.247 692 R C 2.306 178.634 176.300 0.047 0.000 1.151 692 R CA 2.097 58.243 56.100 0.076 0.000 0.971 692 R CB -1.722 28.611 30.300 0.056 0.000 0.866 692 R HN 0.409 nan 8.270 nan 0.000 0.447 693 L N -0.140 121.102 121.223 0.031 0.000 2.240 693 L HA 0.093 4.433 4.340 -0.000 0.000 0.211 693 L C 2.364 179.242 176.870 0.012 0.000 1.106 693 L CA 0.654 55.502 54.840 0.014 0.000 0.793 693 L CB -0.183 41.875 42.059 -0.001 0.000 0.927 693 L HN 0.250 nan 8.230 nan 0.000 0.446 694 L N -0.691 120.543 121.223 0.018 0.000 2.599 694 L HA -0.037 4.303 4.340 -0.000 0.000 0.230 694 L C 1.964 178.853 176.870 0.033 0.000 1.141 694 L CA 0.503 55.354 54.840 0.019 0.000 0.877 694 L CB -0.061 42.010 42.059 0.020 0.000 1.009 694 L HN 0.388 nan 8.230 nan 0.000 0.447 695 Q N -1.480 118.343 119.800 0.038 0.000 2.391 695 Q HA 0.039 4.379 4.340 -0.000 0.000 0.243 695 Q C 0.227 176.241 176.000 0.024 0.000 0.874 695 Q CA -0.264 55.560 55.803 0.036 0.000 0.950 695 Q CB 0.670 29.435 28.738 0.045 0.000 1.103 695 Q HN 0.184 nan 8.270 nan 0.000 0.544 696 D N 0.712 121.124 120.400 0.021 0.000 2.450 696 D HA 0.021 4.661 4.640 -0.000 0.000 0.247 696 D C 0.313 176.620 176.300 0.012 0.000 1.162 696 D CA 0.377 54.386 54.000 0.015 0.000 0.879 696 D CB 1.297 42.105 40.800 0.014 0.000 1.163 696 D HN -0.061 nan 8.370 nan 0.000 0.472 697 S N 1.929 117.635 115.700 0.010 0.000 2.315 697 S HA 0.061 4.531 4.470 -0.000 0.000 0.196 697 S C 0.346 174.949 174.600 0.006 0.000 1.045 697 S CA 0.434 58.639 58.200 0.008 0.000 1.055 697 S CB -0.343 62.861 63.200 0.007 0.000 0.963 697 S HN 0.773 nan 8.310 nan 0.000 0.439 698 S N 0.000 115.703 115.700 0.006 0.000 2.498 698 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 698 S CA 0.000 58.203 58.200 0.005 0.000 1.107 698 S CB 0.000 63.203 63.200 0.005 0.000 0.593 698 S HN 0.000 nan 8.310 nan 0.000 0.517