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 3cwd_1_D 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 0.000 176.459 176.600 -0.235 0.000 1.382 685 E CA 0.000 56.252 56.400 -0.247 0.000 0.976 685 E CB 0.000 29.567 29.700 -0.222 0.000 0.812 686 R N 0.450 120.755 120.500 -0.326 0.000 2.576 686 R HA 0.256 4.592 4.340 -0.007 0.000 0.237 686 R C -0.401 175.901 176.300 0.004 0.000 0.917 686 R CA 0.255 56.276 56.100 -0.131 0.000 1.002 686 R CB -0.488 29.756 30.300 -0.094 0.000 1.428 686 R HN 0.768 nan 8.270 nan 0.000 0.603 687 H N 0.886 120.014 119.070 0.098 0.000 2.680 687 H HA -0.162 4.395 4.556 0.000 0.000 0.328 687 H C 0.398 175.835 175.328 0.182 0.000 1.139 687 H CA 0.760 56.886 56.048 0.129 0.000 1.124 687 H CB -1.052 28.790 29.762 0.133 0.000 1.584 687 H HN 0.203 nan 8.280 nan 0.000 0.410 688 K N 0.496 120.985 120.400 0.147 0.000 2.026 688 K HA -0.116 4.200 4.320 -0.007 0.000 0.208 688 K C 1.937 178.612 176.600 0.126 0.000 1.048 688 K CA 1.881 58.231 56.287 0.105 0.000 0.929 688 K CB 0.017 32.537 32.500 0.032 0.000 0.713 688 K HN 0.455 nan 8.250 nan 0.000 0.439 689 I N 1.150 121.781 120.570 0.102 0.000 2.142 689 I HA -0.288 3.878 4.170 -0.007 0.000 0.240 689 I C 2.361 178.530 176.117 0.087 0.000 1.078 689 I CA 1.105 62.452 61.300 0.079 0.000 1.343 689 I CB -0.335 37.699 38.000 0.057 0.000 1.046 689 I HN 0.140 nan 8.210 nan 0.000 0.405 690 L N 0.122 121.407 121.223 0.102 0.000 2.043 690 L HA -0.297 4.039 4.340 -0.007 0.000 0.212 690 L C 2.830 179.715 176.870 0.025 0.000 1.075 690 L CA 1.617 56.487 54.840 0.049 0.000 0.752 690 L CB -0.858 41.216 42.059 0.024 0.000 0.891 690 L HN 0.418 nan 8.230 nan 0.000 0.432 691 H N -0.269 118.832 119.070 0.051 0.000 2.352 691 H HA -0.142 4.409 4.556 -0.007 0.000 0.299 691 H C 2.475 177.816 175.328 0.022 0.000 1.097 691 H CA 1.584 57.654 56.048 0.036 0.000 1.311 691 H CB 0.133 29.921 29.762 0.044 0.000 1.377 691 H HN 0.332 nan 8.280 nan 0.000 0.504 692 R N -0.055 120.530 120.500 0.142 0.000 2.062 692 R HA -0.117 4.219 4.340 -0.007 0.000 0.231 692 R C 2.437 178.765 176.300 0.047 0.000 1.136 692 R CA 0.775 56.923 56.100 0.080 0.000 0.948 692 R CB -0.344 29.991 30.300 0.059 0.000 0.845 692 R HN 0.079 nan 8.270 nan 0.000 0.430 693 L N 1.048 122.291 121.223 0.034 0.000 2.103 693 L HA -0.219 4.117 4.340 -0.007 0.000 0.215 693 L C 2.167 179.038 176.870 0.001 0.000 1.080 693 L CA 1.651 56.499 54.840 0.013 0.000 0.764 693 L CB -0.581 41.481 42.059 0.006 0.000 0.890 693 L HN 0.224 nan 8.230 nan 0.000 0.435 694 L N -1.960 119.258 121.223 -0.009 0.000 2.478 694 L HA -0.152 4.183 4.340 -0.007 0.000 0.223 694 L C 2.185 179.054 176.870 -0.002 0.000 1.140 694 L CA 0.278 55.103 54.840 -0.026 0.000 0.842 694 L CB -0.101 41.912 42.059 -0.077 0.000 0.953 694 L HN 0.319 nan 8.230 nan 0.000 0.452 695 Q N -0.558 119.254 119.800 0.019 0.000 2.287 695 Q HA -0.041 4.294 4.340 -0.007 0.000 0.201 695 Q C 1.276 177.286 176.000 0.017 0.000 0.946 695 Q CA 0.982 56.800 55.803 0.025 0.000 0.868 695 Q CB 0.461 29.224 28.738 0.042 0.000 0.967 695 Q HN 0.515 nan 8.270 nan 0.000 0.516 696 E N -2.003 118.207 120.200 0.017 0.000 3.208 696 E HA 0.401 4.747 4.350 -0.007 0.000 0.217 696 E C 0.104 176.710 176.600 0.009 0.000 1.211 696 E CA -0.006 56.402 56.400 0.012 0.000 1.104 696 E CB -0.747 28.962 29.700 0.014 0.000 2.792 696 E HN 0.052 nan 8.360 nan 0.000 0.552 697 G N 1.537 110.344 108.800 0.011 0.000 2.325 697 G HA2 -0.153 3.803 3.960 -0.007 0.000 0.274 697 G HA3 -0.153 3.803 3.960 -0.007 0.000 0.274 697 G C 0.261 175.164 174.900 0.006 0.000 0.921 697 G CA 0.445 45.551 45.100 0.010 0.000 1.340 697 G HN 0.576 nan 8.290 nan 0.000 0.447 698 S N -0.163 115.540 115.700 0.006 0.000 3.160 698 S HA -0.195 4.270 4.470 -0.007 0.000 0.634 698 S C 0.175 174.776 174.600 0.002 0.000 2.861 698 S CA 1.170 59.372 58.200 0.004 0.000 3.097 698 S CB -1.000 62.203 63.200 0.004 0.000 0.331 698 S HN 0.892 nan 8.310 nan 0.000 1.767 699 P HA 0.199 nan 4.420 nan 0.000 0.215 699 P C 0.394 177.695 177.300 0.001 0.000 1.144 699 P CA 1.125 64.226 63.100 0.001 0.000 0.874 699 P CB -0.193 31.507 31.700 0.000 0.000 0.796 700 S N 0.000 115.701 115.700 0.001 0.000 2.498 700 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 700 S CA 0.000 58.201 58.200 0.001 0.000 1.107 700 S CB 0.000 63.200 63.200 0.001 0.000 0.593 700 S HN 0.000 nan 8.310 nan 0.000 0.517