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 2gww_1_B DATA FIRST_RESID 610 DATA SEQUENCE NNIYKAAKDV TTSLSKVLKN IN 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 610 N HA 0.000 nan 4.740 nan 0.000 0.220 610 N C 0.000 175.446 175.510 -0.107 0.000 1.280 610 N CA 0.000 52.996 53.050 -0.090 0.000 0.885 610 N CB 0.000 38.423 38.487 -0.106 0.000 1.341 611 N N 0.443 119.065 118.700 -0.129 0.000 2.457 611 N HA 0.114 4.854 4.740 0.000 0.000 0.180 611 N C 1.346 176.787 175.510 -0.116 0.000 1.050 611 N CA 0.481 53.480 53.050 -0.086 0.000 0.906 611 N CB -0.076 38.371 38.487 -0.066 0.000 0.968 611 N HN 0.385 nan 8.380 nan 0.000 0.445 612 I N -0.188 120.235 120.570 -0.246 0.000 2.353 612 I HA -0.179 3.992 4.170 0.000 0.000 0.248 612 I C 1.575 177.612 176.117 -0.133 0.000 1.119 612 I CA 0.910 62.066 61.300 -0.240 0.000 1.417 612 I CB -0.467 37.315 38.000 -0.363 0.000 1.078 612 I HN 0.127 nan 8.210 nan 0.000 0.421 613 Y N 0.184 120.484 120.300 -0.000 0.000 2.373 613 Y HA -0.112 4.438 4.550 -0.000 0.000 0.293 613 Y C 2.559 178.459 175.900 -0.000 0.000 1.129 613 Y CA 0.462 58.562 58.100 -0.000 0.000 1.226 613 Y CB -0.271 38.189 38.460 -0.000 0.000 1.000 613 Y HN 0.051 nan 8.280 nan 0.000 0.549 614 K N 0.833 121.301 120.400 0.114 0.000 2.001 614 K HA -0.172 4.148 4.320 0.000 0.000 0.208 614 K C 2.414 179.041 176.600 0.046 0.000 1.048 614 K CA 1.124 57.452 56.287 0.068 0.000 0.932 614 K CB -0.319 32.202 32.500 0.035 0.000 0.715 614 K HN 0.247 nan 8.250 nan 0.000 0.437 615 A N 1.129 123.965 122.820 0.027 0.000 1.908 615 A HA -0.160 4.160 4.320 0.000 0.000 0.218 615 A C 2.289 179.891 177.584 0.030 0.000 1.181 615 A CA 2.025 54.073 52.037 0.019 0.000 0.627 615 A CB -0.772 18.230 19.000 0.003 0.000 0.818 615 A HN 0.476 nan 8.150 nan 0.000 0.445 616 A N -0.308 122.542 122.820 0.050 0.000 1.908 616 A HA -0.216 4.104 4.320 0.000 0.000 0.218 616 A C 2.169 179.781 177.584 0.048 0.000 1.181 616 A CA 2.062 54.134 52.037 0.058 0.000 0.627 616 A CB -0.483 18.577 19.000 0.099 0.000 0.818 616 A HN 0.538 nan 8.150 nan 0.000 0.445 617 K N -0.605 119.827 120.400 0.053 0.000 2.057 617 K HA -0.199 4.121 4.320 0.000 0.000 0.207 617 K C 1.359 177.974 176.600 0.025 0.000 1.049 617 K CA 1.628 57.937 56.287 0.036 0.000 0.931 617 K CB -0.273 32.250 32.500 0.038 0.000 0.714 617 K HN 0.410 nan 8.250 nan 0.000 0.440 618 D N 0.537 120.952 120.400 0.025 0.000 2.116 618 D HA -0.168 4.472 4.640 0.000 0.000 0.193 618 D C 2.005 178.314 176.300 0.015 0.000 0.998 618 D CA 1.038 55.049 54.000 0.017 0.000 0.836 618 D CB -0.389 40.420 40.800 0.015 0.000 0.951 618 D HN 0.017 nan 8.370 nan 0.000 0.449 619 V N 1.394 121.318 119.914 0.017 0.000 2.233 619 V HA -0.284 3.836 4.120 0.000 0.000 0.247 619 V C 2.766 178.868 176.094 0.013 0.000 1.050 619 V CA 2.563 64.871 62.300 0.014 0.000 1.010 619 V CB -1.049 30.783 31.823 0.016 0.000 0.637 619 V HN 0.402 nan 8.190 nan 0.000 0.444 620 T N -2.701 111.862 114.554 0.015 0.000 2.833 620 T HA -0.193 4.157 4.350 0.000 0.000 0.269 620 T C 1.721 176.427 174.700 0.009 0.000 1.054 620 T CA 1.914 64.022 62.100 0.012 0.000 1.135 620 T CB -0.738 68.137 68.868 0.013 0.000 0.869 620 T HN 0.530 nan 8.240 nan 0.000 0.466 621 T N 2.866 117.426 114.554 0.010 0.000 2.701 621 T HA -0.113 4.237 4.350 0.000 0.000 0.263 621 T C 2.538 177.242 174.700 0.007 0.000 1.040 621 T CA 1.753 63.858 62.100 0.008 0.000 1.147 621 T CB -0.755 68.118 68.868 0.009 0.000 0.865 621 T HN 0.711 nan 8.240 nan 0.000 0.426 622 S N 1.792 117.497 115.700 0.007 0.000 2.419 622 S HA 0.006 4.476 4.470 0.000 0.000 0.233 622 S C 1.981 176.585 174.600 0.005 0.000 1.016 622 S CA 0.704 58.908 58.200 0.006 0.000 0.974 622 S CB -0.661 62.543 63.200 0.006 0.000 0.786 622 S HN 0.358 nan 8.310 nan 0.000 0.492 623 L N 0.942 122.169 121.223 0.006 0.000 2.418 623 L HA 0.229 4.569 4.340 0.000 0.000 0.218 623 L C 2.287 179.159 176.870 0.004 0.000 1.125 623 L CA 0.798 55.641 54.840 0.005 0.000 0.835 623 L CB -0.332 41.731 42.059 0.006 0.000 0.953 623 L HN 0.232 nan 8.230 nan 0.000 0.454 624 S N -0.312 115.390 115.700 0.004 0.000 2.357 624 S HA -0.094 4.376 4.470 0.000 0.000 0.221 624 S C 1.755 176.357 174.600 0.003 0.000 1.031 624 S CA 0.936 59.138 58.200 0.003 0.000 0.982 624 S CB -0.054 63.148 63.200 0.003 0.000 0.853 624 S HN 0.270 nan 8.310 nan 0.000 0.458 625 K N 1.023 121.425 120.400 0.003 0.000 2.574 625 K HA 0.143 4.463 4.320 0.000 0.000 0.193 625 K C 1.376 177.978 176.600 0.002 0.000 1.035 625 K CA 0.257 56.546 56.287 0.003 0.000 0.982 625 K CB -0.282 32.220 32.500 0.003 0.000 0.795 625 K HN 0.183 nan 8.250 nan 0.000 0.491 626 V N -0.176 119.739 119.914 0.003 0.000 2.492 626 V HA -0.032 4.088 4.120 0.000 0.000 0.241 626 V C 1.721 177.817 176.094 0.002 0.000 1.041 626 V CA 0.886 63.188 62.300 0.002 0.000 1.057 626 V CB -0.131 31.693 31.823 0.003 0.000 0.711 626 V HN 0.157 nan 8.190 nan 0.000 0.468 627 L N -0.065 121.160 121.223 0.002 0.000 2.240 627 L HA -0.026 4.314 4.340 0.000 0.000 0.211 627 L C 2.519 179.390 176.870 0.001 0.000 1.106 627 L CA 0.961 55.802 54.840 0.002 0.000 0.793 627 L CB -0.689 41.372 42.059 0.002 0.000 0.927 627 L HN 0.220 nan 8.230 nan 0.000 0.446 628 K N 1.758 122.159 120.400 0.002 0.000 2.211 628 K HA -0.160 4.160 4.320 0.000 0.000 0.204 628 K C 0.695 177.295 176.600 0.001 0.000 1.047 628 K CA 1.332 57.620 56.287 0.001 0.000 0.935 628 K CB -0.359 32.141 32.500 0.001 0.000 0.728 628 K HN 0.514 nan 8.250 nan 0.000 0.452 629 N N 0.504 119.205 118.700 0.001 0.000 2.509 629 N HA 0.074 4.814 4.740 0.000 0.000 0.239 629 N C 0.287 175.798 175.510 0.001 0.000 1.215 629 N CA -0.134 52.917 53.050 0.001 0.000 0.882 629 N CB 0.164 38.651 38.487 0.001 0.000 1.189 629 N HN 0.178 nan 8.380 nan 0.000 0.490 630 I N -1.882 118.688 120.570 0.001 0.000 4.670 630 I HA 0.102 4.272 4.170 0.000 0.000 0.339 630 I C 0.067 176.184 176.117 0.001 0.000 1.310 630 I CA -0.162 61.139 61.300 0.001 0.000 1.288 630 I CB 0.272 38.272 38.000 0.001 0.000 1.427 630 I HN 0.050 nan 8.210 nan 0.000 0.494 631 N N 0.000 118.700 118.700 0.001 0.000 1.763 631 N HA 0.000 4.740 4.740 0.000 0.000 0.220 631 N CA 0.000 53.050 53.050 0.000 0.000 0.885 631 N CB 0.000 38.487 38.487 0.000 0.000 1.341 631 N HN 0.000 nan 8.380 nan 0.000 0.667