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 1m2z_1_B DATA FIRST_RESID 734 DATA SEQUENCE PVSPKKKENA LLRYLLDKDD T 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 734 P HA 0.000 nan 4.420 nan 0.000 0.216 734 P C 0.000 177.301 177.300 0.002 0.000 1.155 734 P CA 0.000 63.101 63.100 0.001 0.000 0.800 734 P CB 0.000 31.701 31.700 0.001 0.000 0.726 735 V N -2.561 117.354 119.914 0.002 0.000 2.823 735 V HA 0.664 4.784 4.120 0.000 0.000 0.296 735 V C -0.838 175.258 176.094 0.002 0.000 1.250 735 V CA -0.374 61.927 62.300 0.002 0.000 0.939 735 V CB 1.274 33.098 31.823 0.002 0.000 1.062 735 V HN 0.419 nan 8.190 nan 0.000 0.433 736 S N 4.980 120.681 115.700 0.003 0.000 2.695 736 S HA 0.531 5.001 4.470 0.000 0.000 0.275 736 S C -1.494 173.108 174.600 0.003 0.000 1.203 736 S CA -0.940 57.262 58.200 0.003 0.000 1.061 736 S CB 1.096 64.299 63.200 0.003 0.000 1.152 736 S HN 0.858 nan 8.310 nan 0.000 0.495 737 P HA 0.060 nan 4.420 nan 0.000 0.242 737 P C 1.286 178.588 177.300 0.004 0.000 1.197 737 P CA 0.168 63.270 63.100 0.003 0.000 0.765 737 P CB 0.252 31.953 31.700 0.003 0.000 0.936 738 K N 1.098 121.501 120.400 0.004 0.000 2.360 738 K HA -0.086 4.234 4.320 0.000 0.000 0.201 738 K C 0.304 176.908 176.600 0.006 0.000 1.046 738 K CA 0.628 56.919 56.287 0.006 0.000 0.945 738 K CB -0.496 32.008 32.500 0.006 0.000 0.750 738 K HN 0.219 nan 8.250 nan 0.000 0.464 739 K N 1.960 122.363 120.400 0.006 0.000 2.255 739 K HA -0.053 4.268 4.320 0.000 0.000 0.269 739 K C 0.409 177.012 176.600 0.006 0.000 1.158 739 K CA 0.251 56.542 56.287 0.006 0.000 1.155 739 K CB 0.358 32.861 32.500 0.005 0.000 0.889 739 K HN -0.122 nan 8.250 nan 0.000 0.440 740 K N 0.401 120.805 120.400 0.007 0.000 7.069 740 K HA -0.095 4.225 4.320 0.000 0.000 0.273 740 K C -0.590 176.015 176.600 0.009 0.000 1.518 740 K CA 0.480 56.770 56.287 0.006 0.000 1.274 740 K CB -0.883 31.619 32.500 0.004 0.000 0.824 740 K HN 0.562 nan 8.250 nan 0.000 0.420 741 E N 3.470 123.675 120.200 0.008 0.000 3.024 741 E HA -0.085 4.265 4.350 0.000 0.000 0.224 741 E C -0.276 176.333 176.600 0.014 0.000 1.135 741 E CA 1.289 57.694 56.400 0.009 0.000 0.934 741 E CB -1.544 28.161 29.700 0.008 0.000 0.977 741 E HN 0.413 nan 8.360 nan 0.000 0.537 742 N N 1.936 120.646 118.700 0.016 0.000 2.792 742 N HA -0.230 4.510 4.740 0.000 0.000 0.258 742 N C 0.070 175.600 175.510 0.034 0.000 1.118 742 N CA 0.294 53.358 53.050 0.023 0.000 0.672 742 N CB -0.891 37.610 38.487 0.022 0.000 0.913 742 N HN 0.439 nan 8.380 nan 0.000 0.562 743 A N 1.525 124.365 122.820 0.033 0.000 2.167 743 A HA 0.028 4.348 4.320 0.000 0.000 0.214 743 A C 1.970 179.606 177.584 0.087 0.000 1.151 743 A CA 0.366 52.432 52.037 0.047 0.000 0.735 743 A CB 0.054 19.069 19.000 0.025 0.000 0.802 743 A HN 0.589 nan 8.150 nan 0.000 0.467 744 L N -0.901 120.369 121.223 0.078 0.000 2.027 744 L HA -0.074 4.266 4.340 0.000 0.000 0.206 744 L C 2.442 179.403 176.870 0.152 0.000 1.074 744 L CA 1.218 56.133 54.840 0.124 0.000 0.745 744 L CB -0.182 41.922 42.059 0.075 0.000 0.898 744 L HN 0.467 nan 8.230 nan 0.000 0.433 745 L N -0.203 121.071 121.223 0.085 0.000 2.027 745 L HA -0.254 4.086 4.340 0.000 0.000 0.206 745 L C 2.847 179.745 176.870 0.047 0.000 1.074 745 L CA 1.373 56.244 54.840 0.053 0.000 0.745 745 L CB -0.311 41.767 42.059 0.031 0.000 0.898 745 L HN 0.313 nan 8.230 nan 0.000 0.433 746 R N -0.877 119.659 120.500 0.060 0.000 2.096 746 R HA -0.312 4.028 4.340 0.000 0.000 0.240 746 R C 2.426 178.767 176.300 0.068 0.000 1.139 746 R CA 2.435 58.566 56.100 0.053 0.000 0.952 746 R CB -0.848 29.488 30.300 0.059 0.000 0.854 746 R HN 0.406 nan 8.270 nan 0.000 0.436 747 Y N 1.161 121.461 120.300 -0.000 0.000 2.128 747 Y HA -0.179 4.371 4.550 -0.000 0.000 0.284 747 Y C 1.874 177.774 175.900 -0.000 0.000 1.154 747 Y CA 1.836 59.936 58.100 -0.000 0.000 1.149 747 Y CB -0.426 38.034 38.460 -0.000 0.000 0.976 747 Y HN 0.094 nan 8.280 nan 0.000 0.505 748 L N -0.184 120.910 121.223 -0.215 0.000 2.191 748 L HA -0.210 4.130 4.340 0.000 0.000 0.212 748 L C 2.013 178.757 176.870 -0.211 0.000 1.103 748 L CA 1.014 55.685 54.840 -0.281 0.000 0.769 748 L CB -0.387 41.629 42.059 -0.072 0.000 0.908 748 L HN 0.292 nan 8.230 nan 0.000 0.438 749 L N -0.874 120.271 121.223 -0.130 0.000 2.612 749 L HA -0.001 4.340 4.340 0.000 0.000 0.230 749 L C -0.278 176.536 176.870 -0.093 0.000 1.140 749 L CA 0.241 55.028 54.840 -0.089 0.000 0.896 749 L CB -0.107 41.926 42.059 -0.044 0.000 1.065 749 L HN 0.160 nan 8.230 nan 0.000 0.447 750 D N 1.020 121.338 120.400 -0.138 0.000 2.749 750 D HA 0.235 4.875 4.640 0.000 0.000 0.338 750 D C -0.825 175.406 176.300 -0.115 0.000 1.236 750 D CA -0.159 53.782 54.000 -0.099 0.000 0.845 750 D CB 0.476 41.243 40.800 -0.056 0.000 1.080 750 D HN -0.039 nan 8.370 nan 0.000 0.497 751 K N 0.059 120.390 120.400 -0.115 0.000 2.062 751 K HA 0.096 4.416 4.320 0.000 0.000 0.358 751 K C -1.252 175.297 176.600 -0.086 0.000 1.782 751 K CA -0.325 55.905 56.287 -0.094 0.000 1.027 751 K CB -1.141 31.293 32.500 -0.110 0.000 1.386 751 K HN -0.027 nan 8.250 nan 0.000 0.436 752 D N 0.793 121.158 120.400 -0.057 0.000 2.520 752 D HA -0.017 4.623 4.640 0.000 0.000 0.223 752 D C 0.283 176.565 176.300 -0.029 0.000 1.186 752 D CA 0.018 53.990 54.000 -0.047 0.000 0.821 752 D CB 0.734 41.506 40.800 -0.046 0.000 1.072 752 D HN 0.509 nan 8.370 nan 0.000 0.518 753 D N 1.077 121.463 120.400 -0.024 0.000 2.330 753 D HA -0.182 4.459 4.640 0.000 0.000 0.228 753 D C 0.333 176.625 176.300 -0.012 0.000 1.136 753 D CA 3.176 57.167 54.000 -0.016 0.000 0.983 753 D CB -0.036 40.757 40.800 -0.012 0.000 1.403 753 D HN 0.348 nan 8.370 nan 0.000 0.524 754 T N 0.000 114.549 114.554 -0.009 0.000 3.816 754 T HA 0.000 4.350 4.350 0.000 0.000 0.228 754 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 754 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 754 T HN 0.000 nan 8.240 nan 0.000 0.658