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 1xv9_1_F DATA FIRST_RESID 686 DATA SEQUENCE RHKILHRLLQ EG 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 686 R HA 0.000 nan 4.340 nan 0.000 0.208 686 R C 0.000 176.465 176.300 0.275 0.000 0.893 686 R CA 0.000 56.218 56.100 0.197 0.000 0.921 686 R CB 0.000 30.450 30.300 0.250 0.000 0.687 687 H N 1.649 120.715 119.070 -0.005 0.000 2.445 687 H HA -0.272 4.284 4.556 -0.000 0.000 0.322 687 H C 1.387 176.699 175.328 -0.028 0.000 1.053 687 H CA 1.694 57.685 56.048 -0.094 0.000 1.109 687 H CB -1.093 28.496 29.762 -0.288 0.000 1.546 687 H HN 0.891 nan 8.280 nan 0.000 0.397 688 K N 0.966 121.440 120.400 0.124 0.000 1.971 688 K HA -0.141 4.179 4.320 0.000 0.000 0.221 688 K C 2.132 178.805 176.600 0.122 0.000 1.050 688 K CA 1.723 58.098 56.287 0.147 0.000 0.967 688 K CB -0.875 31.672 32.500 0.078 0.000 0.733 688 K HN 0.574 nan 8.250 nan 0.000 0.445 689 I N 0.475 121.082 120.570 0.061 0.000 2.248 689 I HA -0.269 3.901 4.170 0.000 0.000 0.248 689 I C 2.521 178.667 176.117 0.049 0.000 1.107 689 I CA 1.482 62.810 61.300 0.047 0.000 1.373 689 I CB -0.011 38.001 38.000 0.021 0.000 1.055 689 I HN 0.418 nan 8.210 nan 0.000 0.418 690 L N -0.315 120.927 121.223 0.032 0.000 2.017 690 L HA -0.273 4.067 4.340 0.000 0.000 0.208 690 L C 2.477 179.371 176.870 0.041 0.000 1.073 690 L CA 1.767 56.613 54.840 0.011 0.000 0.745 690 L CB -1.119 40.927 42.059 -0.021 0.000 0.894 690 L HN 0.308 nan 8.230 nan 0.000 0.432 691 H N -0.662 118.439 119.070 0.050 0.000 2.251 691 H HA -0.243 4.313 4.556 0.000 0.000 0.294 691 H C 2.531 177.872 175.328 0.021 0.000 1.078 691 H CA 1.881 57.947 56.048 0.030 0.000 1.246 691 H CB 0.000 29.783 29.762 0.035 0.000 1.358 691 H HN 0.129 nan 8.280 nan 0.000 0.488 692 R N 0.635 121.237 120.500 0.169 0.000 2.143 692 R HA -0.232 4.108 4.340 0.000 0.000 0.239 692 R C 2.334 178.672 176.300 0.063 0.000 1.126 692 R CA 2.192 58.345 56.100 0.089 0.000 0.927 692 R CB -0.556 29.784 30.300 0.067 0.000 0.860 692 R HN 0.279 nan 8.270 nan 0.000 0.433 693 L N 0.497 121.752 121.223 0.054 0.000 1.971 693 L HA -0.243 4.097 4.340 0.000 0.000 0.215 693 L C 2.409 179.300 176.870 0.035 0.000 1.072 693 L CA 1.418 56.279 54.840 0.036 0.000 0.758 693 L CB -0.513 41.562 42.059 0.027 0.000 0.889 693 L HN 0.328 nan 8.230 nan 0.000 0.433 694 L N -0.079 121.169 121.223 0.041 0.000 2.700 694 L HA -0.151 4.189 4.340 0.000 0.000 0.240 694 L C 2.461 179.354 176.870 0.038 0.000 1.162 694 L CA 0.198 55.060 54.840 0.036 0.000 0.874 694 L CB -0.479 41.603 42.059 0.037 0.000 1.001 694 L HN 0.459 nan 8.230 nan 0.000 0.447 695 Q N 0.463 120.287 119.800 0.040 0.000 1.889 695 Q HA -0.113 4.227 4.340 0.000 0.000 0.211 695 Q C 0.327 176.339 176.000 0.020 0.000 0.988 695 Q CA 1.245 57.067 55.803 0.031 0.000 0.861 695 Q CB 0.462 29.217 28.738 0.028 0.000 0.922 695 Q HN 0.315 nan 8.270 nan 0.000 0.425 696 E N -1.695 118.515 120.200 0.017 0.000 2.460 696 E HA 0.358 4.708 4.350 0.000 0.000 0.277 696 E C -0.611 175.995 176.600 0.011 0.000 1.010 696 E CA -0.066 56.342 56.400 0.012 0.000 0.838 696 E CB 0.650 30.355 29.700 0.009 0.000 1.448 696 E HN 0.495 nan 8.360 nan 0.000 0.462 697 G N 0.000 108.805 108.800 0.009 0.000 5.446 697 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 697 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 697 G CA 0.000 45.105 45.100 0.008 0.000 0.502 697 G HN 0.000 nan 8.290 nan 0.000 0.925