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 1fm9_1_E DATA FIRST_RESID 685 DATA SEQUENCE ERHKILHRLL QEGSPS 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 685 E HA 0.000 nan 4.350 nan 0.000 0.291 685 E C 0.000 176.529 176.600 -0.119 0.000 1.382 685 E CA 0.000 56.356 56.400 -0.073 0.000 0.976 685 E CB 0.000 29.788 29.700 0.146 0.000 0.812 686 R N 1.174 121.729 120.500 0.093 0.000 1.200 686 R HA -0.287 4.053 4.340 0.000 0.000 0.019 686 R C -0.594 175.902 176.300 0.325 0.000 0.961 686 R CA 3.603 59.778 56.100 0.125 0.000 1.980 686 R CB -2.318 27.990 30.300 0.013 0.000 0.141 686 R HN 0.623 nan 8.270 nan 0.000 0.730 687 H N -2.108 117.039 119.070 0.128 0.000 2.819 687 H HA -0.113 4.443 4.556 -0.000 0.000 0.323 687 H C 1.169 176.638 175.328 0.236 0.000 1.243 687 H CA 1.796 57.931 56.048 0.144 0.000 1.163 687 H CB -1.663 28.159 29.762 0.101 0.000 1.493 687 H HN 0.774 nan 8.280 nan 0.000 0.434 688 K N 0.969 121.484 120.400 0.192 0.000 2.000 688 K HA -0.175 4.145 4.320 0.000 0.000 0.218 688 K C 2.028 178.723 176.600 0.159 0.000 1.053 688 K CA 1.976 58.347 56.287 0.140 0.000 0.946 688 K CB -0.789 31.742 32.500 0.052 0.000 0.723 688 K HN 0.632 nan 8.250 nan 0.000 0.446 689 I N 0.098 120.732 120.570 0.108 0.000 2.226 689 I HA -0.199 3.971 4.170 0.000 0.000 0.245 689 I C 2.526 178.696 176.117 0.089 0.000 1.100 689 I CA 1.265 62.616 61.300 0.084 0.000 1.374 689 I CB -0.002 38.030 38.000 0.053 0.000 1.057 689 I HN 0.408 nan 8.210 nan 0.000 0.413 690 L N 0.206 121.486 121.223 0.095 0.000 2.043 690 L HA -0.308 4.033 4.340 0.000 0.000 0.212 690 L C 2.693 179.564 176.870 0.002 0.000 1.075 690 L CA 1.391 56.251 54.840 0.032 0.000 0.752 690 L CB -1.094 40.971 42.059 0.010 0.000 0.891 690 L HN 0.407 nan 8.230 nan 0.000 0.432 691 H N -0.510 118.586 119.070 0.044 0.000 2.319 691 H HA -0.189 4.367 4.556 0.000 0.000 0.299 691 H C 2.425 177.764 175.328 0.019 0.000 1.092 691 H CA 1.772 57.837 56.048 0.028 0.000 1.302 691 H CB -0.036 29.748 29.762 0.036 0.000 1.373 691 H HN 0.260 nan 8.280 nan 0.000 0.497 692 R N 0.826 121.418 120.500 0.153 0.000 2.091 692 R HA -0.111 4.229 4.340 0.000 0.000 0.238 692 R C 2.539 178.871 176.300 0.052 0.000 1.136 692 R CA 0.997 57.147 56.100 0.084 0.000 0.959 692 R CB -0.213 30.125 30.300 0.064 0.000 0.856 692 R HN 0.234 nan 8.270 nan 0.000 0.437 693 L N 0.543 121.790 121.223 0.041 0.000 2.083 693 L HA -0.208 4.132 4.340 0.000 0.000 0.209 693 L C 2.458 179.335 176.870 0.011 0.000 1.083 693 L CA 1.154 56.006 54.840 0.020 0.000 0.752 693 L CB -0.392 41.674 42.059 0.012 0.000 0.899 693 L HN 0.276 nan 8.230 nan 0.000 0.433 694 L N -1.156 120.069 121.223 0.004 0.000 2.072 694 L HA -0.163 4.177 4.340 0.000 0.000 0.205 694 L C 2.865 179.743 176.870 0.013 0.000 1.079 694 L CA 0.844 55.680 54.840 -0.006 0.000 0.752 694 L CB -0.436 41.602 42.059 -0.035 0.000 0.906 694 L HN 0.295 nan 8.230 nan 0.000 0.436 695 Q N 0.153 119.974 119.800 0.034 0.000 1.967 695 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 695 Q C 1.922 177.936 176.000 0.024 0.000 0.985 695 Q CA 1.993 57.818 55.803 0.038 0.000 0.839 695 Q CB 0.050 28.821 28.738 0.055 0.000 0.906 695 Q HN 0.616 nan 8.270 nan 0.000 0.423 696 E N -1.938 118.276 120.200 0.023 0.000 2.290 696 E HA 0.331 4.681 4.350 0.000 0.000 0.195 696 E C 0.904 177.511 176.600 0.013 0.000 0.938 696 E CA 0.455 56.865 56.400 0.017 0.000 1.018 696 E CB 0.784 30.495 29.700 0.017 0.000 1.042 696 E HN 0.343 nan 8.360 nan 0.000 0.483 697 G N 0.930 109.739 108.800 0.014 0.000 2.181 697 G HA2 -0.018 3.942 3.960 0.000 0.000 0.098 697 G HA3 -0.018 3.942 3.960 0.000 0.000 0.098 697 G C -1.098 173.808 174.900 0.011 0.000 1.237 697 G CA -0.231 44.875 45.100 0.010 0.000 1.238 697 G HN 0.484 nan 8.290 nan 0.000 0.468 698 S N 0.502 116.207 115.700 0.009 0.000 2.546 698 S HA 0.806 5.276 4.470 0.000 0.000 0.274 698 S C -2.329 172.275 174.600 0.007 0.000 1.121 698 S CA -0.477 57.728 58.200 0.009 0.000 0.887 698 S CB 1.476 64.680 63.200 0.008 0.000 1.094 698 S HN 0.737 nan 8.310 nan 0.000 0.474 699 P HA 0.347 nan 4.420 nan 0.000 0.291 699 P C 0.126 177.428 177.300 0.005 0.000 1.287 699 P CA -0.605 62.498 63.100 0.006 0.000 0.767 699 P CB 0.065 31.769 31.700 0.006 0.000 1.290 700 S N 0.000 115.702 115.700 0.004 0.000 2.498 700 S HA 0.000 4.470 4.470 0.000 0.000 0.327 700 S CA 0.000 58.202 58.200 0.003 0.000 1.107 700 S CB 0.000 63.202 63.200 0.003 0.000 0.593 700 S HN 0.000 nan 8.310 nan 0.000 0.517