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 3hlv_1_D DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQD 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 0.000 175.333 175.328 0.009 0.000 0.993 687 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 687 H CB 0.000 29.767 29.762 0.007 0.000 1.292 688 K N 4.669 125.047 120.400 -0.037 0.000 2.234 688 K HA 0.280 4.601 4.320 0.001 0.000 0.282 688 K C 1.413 177.984 176.600 -0.049 0.000 1.039 688 K CA -0.488 55.787 56.287 -0.021 0.000 0.928 688 K CB 0.304 32.810 32.500 0.011 0.000 1.039 688 K HN 0.613 nan 8.250 nan 0.000 0.470 689 I N 2.077 122.631 120.570 -0.027 0.000 2.194 689 I HA -0.322 3.849 4.170 0.001 0.000 0.246 689 I C 1.763 177.863 176.117 -0.028 0.000 1.093 689 I CA 1.011 62.292 61.300 -0.031 0.000 1.355 689 I CB -0.176 37.816 38.000 -0.013 0.000 1.046 689 I HN 0.475 nan 8.210 nan 0.000 0.413 690 L N 0.338 121.558 121.223 -0.005 0.000 2.056 690 L HA -0.245 4.096 4.340 0.001 0.000 0.207 690 L C 2.544 179.413 176.870 -0.002 0.000 1.078 690 L CA 2.011 56.849 54.840 -0.002 0.000 0.749 690 L CB -0.966 41.100 42.059 0.011 0.000 0.901 690 L HN 0.246 nan 8.230 nan 0.000 0.433 691 H N -0.541 118.480 119.070 -0.080 0.000 2.353 691 H HA -0.153 4.403 4.556 0.000 0.000 0.298 691 H C 2.433 177.694 175.328 -0.111 0.000 1.103 691 H CA 2.188 58.182 56.048 -0.090 0.000 1.293 691 H CB 0.098 29.796 29.762 -0.106 0.000 1.372 691 H HN 0.243 nan 8.280 nan 0.000 0.501 692 R N -0.386 120.032 120.500 -0.138 0.000 2.073 692 R HA -0.024 4.317 4.340 0.001 0.000 0.229 692 R C 2.467 178.693 176.300 -0.123 0.000 1.120 692 R CA 1.017 57.020 56.100 -0.162 0.000 0.967 692 R CB -0.127 30.090 30.300 -0.139 0.000 0.862 692 R HN 0.362 nan 8.270 nan 0.000 0.436 693 L N 0.754 121.923 121.223 -0.090 0.000 2.127 693 L HA -0.196 4.145 4.340 0.001 0.000 0.211 693 L C 2.122 178.947 176.870 -0.076 0.000 1.089 693 L CA 1.169 55.970 54.840 -0.065 0.000 0.757 693 L CB -0.255 41.778 42.059 -0.044 0.000 0.899 693 L HN 0.280 nan 8.230 nan 0.000 0.434 694 L N -0.406 120.753 121.223 -0.107 0.000 2.552 694 L HA -0.133 4.207 4.340 0.001 0.000 0.227 694 L C 2.160 178.963 176.870 -0.113 0.000 1.146 694 L CA 0.586 55.363 54.840 -0.105 0.000 0.858 694 L CB -0.095 41.896 42.059 -0.113 0.000 0.969 694 L HN 0.488 nan 8.230 nan 0.000 0.451 695 Q N -2.494 117.228 119.800 -0.129 0.000 2.214 695 Q HA 0.162 4.502 4.340 0.001 0.000 0.229 695 Q C -0.114 175.847 176.000 -0.065 0.000 0.835 695 Q CA -0.372 55.372 55.803 -0.098 0.000 0.953 695 Q CB 0.462 29.129 28.738 -0.118 0.000 1.131 695 Q HN 0.199 nan 8.270 nan 0.000 0.501 696 D N 0.000 120.362 120.400 -0.063 0.000 6.856 696 D HA 0.000 4.640 4.640 0.001 0.000 0.175 696 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 696 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683