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_C 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 0.000 176.402 176.600 -0.330 0.000 1.382 685 E CA 0.000 56.272 56.400 -0.213 0.000 0.976 685 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 686 R N -0.225 120.224 120.500 -0.085 0.000 2.299 686 R HA -0.276 4.064 4.340 0.000 0.000 0.153 686 R C -0.565 175.845 176.300 0.184 0.000 0.885 686 R CA 2.051 58.159 56.100 0.014 0.000 1.883 686 R CB -1.418 28.857 30.300 -0.043 0.000 0.864 686 R HN 0.896 nan 8.270 nan 0.000 0.666 687 H N -0.939 118.209 119.070 0.131 0.000 2.672 687 H HA -0.170 4.386 4.556 -0.000 0.000 0.325 687 H C 1.001 176.463 175.328 0.223 0.000 1.158 687 H CA 1.109 57.255 56.048 0.163 0.000 1.134 687 H CB -0.778 29.069 29.762 0.140 0.000 1.553 687 H HN 0.419 nan 8.280 nan 0.000 0.419 688 K N 0.990 121.493 120.400 0.172 0.000 2.077 688 K HA -0.198 4.122 4.320 0.000 0.000 0.213 688 K C 1.621 178.305 176.600 0.141 0.000 1.051 688 K CA 2.481 58.838 56.287 0.118 0.000 0.929 688 K CB -0.064 32.467 32.500 0.050 0.000 0.715 688 K HN 0.715 nan 8.250 nan 0.000 0.451 689 I N -0.509 120.134 120.570 0.121 0.000 2.703 689 I HA -0.130 4.040 4.170 0.000 0.000 0.259 689 I C 1.895 178.061 176.117 0.081 0.000 1.151 689 I CA 0.129 61.480 61.300 0.085 0.000 1.470 689 I CB -0.180 37.856 38.000 0.059 0.000 1.112 689 I HN 0.105 nan 8.210 nan 0.000 0.437 690 L N 0.739 122.016 121.223 0.090 0.000 2.023 690 L HA -0.162 4.178 4.340 0.000 0.000 0.205 690 L C 2.669 179.531 176.870 -0.013 0.000 1.073 690 L CA 1.949 56.792 54.840 0.007 0.000 0.745 690 L CB -1.296 40.730 42.059 -0.056 0.000 0.900 690 L HN 0.231 nan 8.230 nan 0.000 0.435 691 H N -0.626 118.466 119.070 0.037 0.000 2.362 691 H HA -0.261 4.296 4.556 0.000 0.000 0.294 691 H C 2.417 177.755 175.328 0.018 0.000 1.113 691 H CA 2.197 58.261 56.048 0.026 0.000 1.253 691 H CB 0.033 29.819 29.762 0.040 0.000 1.363 691 H HN 0.265 nan 8.280 nan 0.000 0.494 692 R N 0.486 121.072 120.500 0.143 0.000 2.119 692 R HA -0.021 4.319 4.340 0.000 0.000 0.222 692 R C 2.574 178.902 176.300 0.047 0.000 1.088 692 R CA 0.398 56.546 56.100 0.081 0.000 0.984 692 R CB -0.001 30.339 30.300 0.066 0.000 0.884 692 R HN 0.191 nan 8.270 nan 0.000 0.447 693 L N 0.582 121.826 121.223 0.035 0.000 2.017 693 L HA -0.183 4.157 4.340 0.000 0.000 0.208 693 L C 2.272 179.146 176.870 0.007 0.000 1.073 693 L CA 1.253 56.102 54.840 0.014 0.000 0.745 693 L CB -0.383 41.679 42.059 0.004 0.000 0.894 693 L HN 0.256 nan 8.230 nan 0.000 0.432 694 L N -0.941 120.280 121.223 -0.002 0.000 2.261 694 L HA -0.231 4.109 4.340 0.000 0.000 0.216 694 L C 2.606 179.483 176.870 0.011 0.000 1.114 694 L CA 1.063 55.898 54.840 -0.009 0.000 0.777 694 L CB -0.362 41.677 42.059 -0.033 0.000 0.910 694 L HN 0.409 nan 8.230 nan 0.000 0.440 695 Q N -0.782 119.034 119.800 0.028 0.000 2.387 695 Q HA -0.003 4.337 4.340 0.000 0.000 0.212 695 Q C 1.533 177.547 176.000 0.022 0.000 0.925 695 Q CA 0.709 56.530 55.803 0.031 0.000 0.901 695 Q CB 0.648 29.415 28.738 0.048 0.000 1.020 695 Q HN 0.542 nan 8.270 nan 0.000 0.545 696 E N -0.259 119.954 120.200 0.022 0.000 2.476 696 E HA 0.201 4.551 4.350 0.000 0.000 0.199 696 E C 0.627 177.234 176.600 0.012 0.000 1.021 696 E CA 0.279 56.689 56.400 0.017 0.000 0.907 696 E CB 0.819 30.530 29.700 0.018 0.000 0.974 696 E HN 0.341 nan 8.360 nan 0.000 0.489 697 G N 1.453 110.259 108.800 0.010 0.000 2.645 697 G HA2 -0.315 3.645 3.960 0.000 0.000 0.246 697 G HA3 -0.315 3.645 3.960 0.000 0.000 0.246 697 G C 0.400 175.304 174.900 0.007 0.000 1.322 697 G CA -0.182 44.922 45.100 0.006 0.000 0.898 697 G HN 0.248 nan 8.290 nan 0.000 0.573 698 S N 1.623 117.327 115.700 0.005 0.000 2.850 698 S HA 0.381 4.851 4.470 0.000 0.000 0.252 698 S C -1.246 173.359 174.600 0.008 0.000 1.410 698 S CA 0.712 58.916 58.200 0.006 0.000 1.006 698 S CB -0.833 62.370 63.200 0.004 0.000 0.912 698 S HN 1.059 nan 8.310 nan 0.000 0.533 699 P HA -0.133 nan 4.420 nan 0.000 0.298 699 P C -0.582 176.721 177.300 0.005 0.000 1.949 699 P CA 0.516 63.620 63.100 0.006 0.000 1.733 699 P CB -0.084 31.620 31.700 0.006 0.000 0.280 700 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