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 2kgn_1_A DATA FIRST_RESID 1 DATA SEQUENCE PLSRGKKWTE KLARFQRSSA KKKR 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 1 P HA 0.000 4.448 4.420 0.046 0.000 0.216 1 P C 0.000 177.333 177.300 0.056 0.000 1.155 1 P CA 0.000 63.125 63.100 0.042 0.000 0.800 1 P CB 0.000 31.717 31.700 0.029 0.000 0.726 2 L N -0.287 120.974 121.223 0.063 0.000 2.265 2 L HA -0.238 4.176 4.340 0.124 0.000 0.215 2 L C 1.451 178.329 176.870 0.012 0.000 1.117 2 L CA 1.809 56.692 54.840 0.073 0.000 0.782 2 L CB -0.851 41.256 42.059 0.081 0.000 0.914 2 L HN 0.351 8.615 8.230 0.057 0.000 0.441 3 S N -0.667 115.036 115.700 0.006 0.000 2.368 3 S HA -0.290 4.163 4.470 -0.028 0.000 0.226 3 S C 0.955 175.542 174.600 -0.022 0.000 1.044 3 S CA 3.211 61.402 58.200 -0.014 0.000 1.062 3 S CB -0.459 62.738 63.200 -0.005 0.000 0.931 3 S HN 0.289 8.573 8.310 0.017 0.036 0.440 4 R N -1.322 119.177 120.500 -0.002 0.000 2.290 4 R HA 0.206 4.537 4.340 -0.015 0.000 0.197 4 R C 2.023 178.331 176.300 0.012 0.000 0.913 4 R CA 0.308 56.408 56.100 -0.000 0.000 1.040 4 R CB 0.033 30.340 30.300 0.011 0.000 0.992 4 R HN -0.561 7.716 8.270 0.011 0.000 0.500 5 G N 0.696 109.517 108.800 0.035 0.000 2.777 5 G HA2 -0.045 3.989 3.960 0.123 0.000 0.211 5 G HA3 -0.045 4.019 3.960 0.173 0.000 0.211 5 G C 0.098 175.002 174.900 0.007 0.000 1.149 5 G CA 0.227 45.391 45.100 0.107 0.000 0.785 5 G HN -0.197 7.937 8.290 0.031 0.174 0.536 6 K N 1.525 121.818 120.400 -0.178 0.000 2.520 6 K HA -0.192 3.583 4.320 -0.908 0.000 0.197 6 K C 0.891 177.217 176.600 -0.457 0.000 1.043 6 K CA 1.475 57.465 56.287 -0.496 0.000 0.944 6 K CB -0.434 31.869 32.500 -0.328 0.000 0.770 6 K HN -0.057 8.082 8.250 -0.103 0.049 0.480 7 K N -1.739 118.554 120.400 -0.179 0.000 2.293 7 K HA -0.323 3.951 4.320 -0.077 0.000 0.204 7 K C 1.510 178.100 176.600 -0.017 0.000 1.045 7 K CA 2.616 58.865 56.287 -0.063 0.000 0.933 7 K CB -0.821 31.695 32.500 0.028 0.000 0.736 7 K HN -0.422 7.666 8.250 -0.094 0.106 0.463 8 W N -5.421 115.881 121.300 0.003 0.000 2.640 8 W HA 0.152 4.809 4.660 -0.004 0.000 0.268 8 W C -0.199 176.321 176.519 0.003 0.000 1.263 8 W CA 0.926 58.270 57.345 -0.001 0.000 1.344 8 W CB -0.288 29.171 29.460 -0.003 0.000 1.093 8 W HN -0.553 7.459 8.180 -0.197 0.050 0.603 9 T N -0.703 113.276 114.554 -0.958 0.000 3.088 9 T HA -0.093 3.918 4.350 -0.564 0.000 0.259 9 T C 1.482 175.991 174.700 -0.318 0.000 1.122 9 T CA 1.686 63.258 62.100 -0.880 0.000 1.095 9 T CB -0.241 67.843 68.868 -1.307 0.000 0.930 9 T HN -0.268 6.992 8.240 -1.410 0.134 0.508 10 E N 1.457 121.521 120.200 -0.226 0.000 2.651 10 E HA -0.119 4.171 4.350 -0.100 0.000 0.236 10 E C -1.057 175.534 176.600 -0.015 0.000 1.422 10 E CA 0.557 56.897 56.400 -0.099 0.000 1.534 10 E CB -2.220 27.431 29.700 -0.082 0.000 1.381 10 E HN -0.105 8.042 8.360 -0.268 0.052 0.435 11 K N -1.916 118.494 120.400 0.016 0.000 2.665 11 K HA 0.096 4.453 4.320 0.063 0.000 0.197 11 K C 1.034 177.727 176.600 0.155 0.000 1.463 11 K CA 1.348 57.669 56.287 0.056 0.000 1.107 11 K CB 1.708 34.220 32.500 0.021 0.000 1.584 11 K HN 0.080 8.191 8.250 -0.011 0.132 0.558 12 L N -0.553 120.771 121.223 0.168 0.000 2.179 12 L HA 0.069 4.731 4.340 0.537 0.000 0.208 12 L C 1.331 178.411 176.870 0.349 0.000 1.096 12 L CA 2.886 57.940 54.840 0.357 0.000 0.779 12 L CB 0.016 42.213 42.059 0.229 0.000 0.922 12 L HN -0.651 7.637 8.230 0.096 0.000 0.443 13 A N -1.885 121.024 122.820 0.148 0.000 2.195 13 A HA 0.007 4.351 4.320 0.041 0.000 0.210 13 A C 0.823 178.434 177.584 0.046 0.000 1.165 13 A CA 1.881 53.952 52.037 0.056 0.000 0.806 13 A CB -0.348 18.646 19.000 -0.009 0.000 0.847 13 A HN -0.679 7.526 8.150 0.091 0.000 0.482 14 R N -3.509 117.053 120.500 0.103 0.000 2.128 14 R HA -0.009 4.351 4.340 0.032 0.000 0.211 14 R C 2.196 178.568 176.300 0.120 0.000 1.067 14 R CA 2.608 58.757 56.100 0.082 0.000 1.010 14 R CB 0.652 30.995 30.300 0.073 0.000 0.922 14 R HN 0.062 8.272 8.270 0.152 0.151 0.457 15 F N -1.567 118.379 119.950 -0.006 0.000 2.416 15 F HA 0.137 4.663 4.527 -0.001 0.000 0.296 15 F C 1.708 177.508 175.800 0.000 0.000 1.099 15 F CA 0.206 58.206 58.000 -0.000 0.000 1.427 15 F CB 0.045 39.049 39.000 0.007 0.000 1.079 15 F HN -0.376 8.215 8.300 0.485 0.000 0.536 16 Q N 1.440 120.800 119.800 -0.734 0.000 2.364 16 Q HA -0.252 3.319 4.340 -1.282 0.000 0.209 16 Q C 1.841 177.616 176.000 -0.376 0.000 0.977 16 Q CA 2.198 57.535 55.803 -0.776 0.000 0.885 16 Q CB -0.704 27.818 28.738 -0.361 0.000 0.941 16 Q HN -0.357 7.790 8.270 -0.161 0.027 0.464 17 R N -1.281 119.087 120.500 -0.220 0.000 2.189 17 R HA -0.184 4.085 4.340 -0.119 0.000 0.218 17 R C 2.028 178.257 176.300 -0.119 0.000 1.074 17 R CA 2.481 58.505 56.100 -0.127 0.000 0.991 17 R CB -0.461 29.798 30.300 -0.068 0.000 0.883 17 R HN -0.486 7.629 8.270 -0.179 0.047 0.457 18 S N 1.038 116.651 115.700 -0.145 0.000 2.469 18 S HA -0.196 4.241 4.470 -0.056 0.000 0.238 18 S C 0.752 175.291 174.600 -0.100 0.000 0.998 18 S CA 2.778 60.922 58.200 -0.094 0.000 0.957 18 S CB -0.948 62.215 63.200 -0.062 0.000 0.764 18 S HN -0.138 7.887 8.310 -0.200 0.165 0.514 19 S N 1.797 117.409 115.700 -0.146 0.000 2.469 19 S HA -0.273 4.138 4.470 -0.098 0.000 0.238 19 S C 0.199 174.756 174.600 -0.072 0.000 0.998 19 S CA 2.511 60.643 58.200 -0.114 0.000 0.957 19 S CB -0.100 63.018 63.200 -0.137 0.000 0.764 19 S HN -0.655 7.365 8.310 -0.202 0.169 0.514 20 A N -2.125 120.656 122.820 -0.066 0.000 2.044 20 A HA 0.154 4.450 4.320 -0.041 0.000 0.213 20 A C 0.990 178.554 177.584 -0.033 0.000 1.169 20 A CA 1.418 53.428 52.037 -0.045 0.000 0.724 20 A CB 0.142 19.116 19.000 -0.043 0.000 0.840 20 A HN -0.417 7.518 8.150 -0.077 0.169 0.463 21 K N -2.110 118.270 120.400 -0.033 0.000 2.356 21 K HA -0.041 4.268 4.320 -0.018 0.000 0.195 21 K C 1.855 178.445 176.600 -0.017 0.000 1.037 21 K CA 1.356 57.630 56.287 -0.022 0.000 1.014 21 K CB 0.297 32.787 32.500 -0.017 0.000 0.815 21 K HN -0.443 7.662 8.250 -0.043 0.119 0.507 22 K N -0.563 119.823 120.400 -0.023 0.000 2.439 22 K HA -0.203 4.112 4.320 -0.009 0.000 0.197 22 K C 0.442 177.034 176.600 -0.013 0.000 1.041 22 K CA 1.518 57.795 56.287 -0.015 0.000 0.970 22 K CB -0.028 32.460 32.500 -0.020 0.000 0.773 22 K HN -0.400 7.794 8.250 -0.033 0.036 0.479 23 K N -3.504 116.887 120.400 -0.016 0.000 2.442 23 K HA -0.187 4.126 4.320 -0.012 0.000 0.198 23 K C -0.167 176.428 176.600 -0.009 0.000 1.042 23 K CA 0.545 56.824 56.287 -0.013 0.000 0.958 23 K CB -0.044 32.447 32.500 -0.015 0.000 0.766 23 K HN -0.370 7.805 8.250 -0.020 0.062 0.474 24 R N 0.000 120.495 120.500 -0.008 0.000 2.786 24 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 24 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 24 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 24 R HN 0.000 8.204 8.270 -0.009 0.061 0.535