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 1ho7_1_A DATA FIRST_RESID 1 DATA SEQUENCE HSKGLQILGR TLKASMRELG 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 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1 H C 0.000 175.328 175.328 -0.000 0.000 0.993 1 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 1 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 2 S N 1.998 117.765 115.700 0.112 0.000 2.474 2 S HA -0.140 4.352 4.470 0.038 0.000 0.235 2 S C 0.829 175.461 174.600 0.053 0.000 0.997 2 S CA 1.375 59.610 58.200 0.058 0.000 0.949 2 S CB 0.375 63.601 63.200 0.043 0.000 0.766 2 S HN 0.407 8.792 8.310 0.124 0.000 0.517 3 K N 0.907 121.348 120.400 0.068 0.000 2.519 3 K HA -0.251 4.196 4.320 0.029 -0.109 0.196 3 K C 0.864 177.484 176.600 0.033 0.000 1.041 3 K CA 1.366 57.678 56.287 0.041 0.000 0.954 3 K CB -0.663 31.855 32.500 0.029 0.000 0.774 3 K HN -0.077 8.189 8.250 0.100 0.044 0.480 4 G N -0.904 107.919 108.800 0.039 0.000 2.610 4 G HA2 -0.084 3.889 3.960 0.022 0.000 0.215 4 G HA3 -0.084 3.892 3.960 0.028 0.000 0.215 4 G C 0.354 175.266 174.900 0.019 0.000 1.243 4 G CA 1.025 46.141 45.100 0.027 0.000 0.847 4 G HN -0.551 7.679 8.290 0.049 0.089 0.560 5 L N -0.069 121.165 121.223 0.018 0.000 2.201 5 L HA -0.231 4.169 4.340 0.010 -0.054 0.212 5 L C 1.541 178.418 176.870 0.012 0.000 1.105 5 L CA 2.220 57.067 54.840 0.012 0.000 0.775 5 L CB -0.655 41.409 42.059 0.009 0.000 0.913 5 L HN -0.318 7.925 8.230 0.021 0.000 0.440 6 Q N -0.705 119.104 119.800 0.015 0.000 2.364 6 Q HA -0.290 4.056 4.340 0.010 0.000 0.207 6 Q C 2.123 178.130 176.000 0.010 0.000 0.970 6 Q CA 2.722 58.532 55.803 0.012 0.000 0.888 6 Q CB -0.126 28.621 28.738 0.015 0.000 0.951 6 Q HN 0.517 8.782 8.270 0.020 0.017 0.469 7 I N -1.402 119.175 120.570 0.010 0.000 3.172 7 I HA 0.039 4.213 4.170 0.007 0.000 0.278 7 I C 1.734 177.855 176.117 0.007 0.000 1.174 7 I CA 2.084 63.389 61.300 0.008 0.000 1.445 7 I CB 1.113 39.117 38.000 0.008 0.000 1.175 7 I HN 0.028 8.079 8.210 0.013 0.166 0.447 8 L N 1.095 122.323 121.223 0.008 0.000 2.040 8 L HA 0.096 4.440 4.340 0.005 0.000 0.208 8 L C 1.655 178.528 176.870 0.005 0.000 1.186 8 L CA 3.290 58.134 54.840 0.006 0.000 1.017 8 L CB -1.332 40.731 42.059 0.007 0.000 1.011 8 L HN 0.352 8.479 8.230 0.010 0.109 0.561 9 G N -2.700 106.103 108.800 0.005 0.000 2.564 9 G HA2 -0.254 3.708 3.960 0.004 0.000 0.217 9 G HA3 -0.254 3.708 3.960 0.004 0.000 0.217 9 G C 0.337 175.239 174.900 0.004 0.000 1.120 9 G CA 1.668 46.770 45.100 0.004 0.000 0.752 9 G HN 0.024 8.318 8.290 0.006 0.000 0.558 10 R N 1.128 121.631 120.500 0.005 0.000 2.048 10 R HA -0.010 4.332 4.340 0.004 0.000 0.224 10 R C 1.687 177.989 176.300 0.004 0.000 1.163 10 R CA 3.185 59.288 56.100 0.004 0.000 0.956 10 R CB 0.456 30.759 30.300 0.005 0.000 0.849 10 R HN 0.100 8.313 8.270 0.006 0.061 0.435 11 T N 3.665 118.222 114.554 0.004 0.000 2.720 11 T HA -0.359 3.993 4.350 0.003 0.000 0.268 11 T C 2.272 176.973 174.700 0.003 0.000 1.037 11 T CA 4.724 66.826 62.100 0.003 0.000 1.144 11 T CB -0.342 68.528 68.868 0.003 0.000 0.864 11 T HN -0.332 7.911 8.240 0.005 0.000 0.444 12 L N -1.560 119.665 121.223 0.003 0.000 2.265 12 L HA -0.295 4.046 4.340 0.002 0.000 0.215 12 L C 1.500 178.371 176.870 0.002 0.000 1.117 12 L CA 2.474 57.316 54.840 0.003 0.000 0.782 12 L CB -0.653 41.407 42.059 0.003 0.000 0.914 12 L HN 0.669 8.782 8.230 0.004 0.119 0.441 13 K N 0.035 120.436 120.400 0.002 0.000 2.128 13 K HA -0.186 4.135 4.320 0.002 0.000 0.202 13 K C 1.953 178.554 176.600 0.002 0.000 1.050 13 K CA 2.704 58.992 56.287 0.002 0.000 0.966 13 K CB 0.105 32.606 32.500 0.002 0.000 0.759 13 K HN -0.199 7.840 8.250 0.003 0.212 0.454 14 A N 0.184 123.005 122.820 0.002 0.000 1.883 14 A HA -0.264 4.057 4.320 0.002 0.000 0.217 14 A C 2.596 180.181 177.584 0.002 0.000 1.186 14 A CA 2.961 54.999 52.037 0.002 0.000 0.624 14 A CB -1.022 17.979 19.000 0.002 0.000 0.822 14 A HN 0.065 8.216 8.150 0.002 0.000 0.444 15 S N -0.516 115.185 115.700 0.002 0.000 2.359 15 S HA -0.274 4.196 4.470 0.001 0.000 0.224 15 S C 1.864 176.464 174.600 0.001 0.000 1.035 15 S CA 3.426 61.627 58.200 0.001 0.000 1.018 15 S CB -0.216 62.985 63.200 0.002 0.000 0.876 15 S HN 0.346 8.544 8.310 0.002 0.113 0.448 16 M N -0.763 118.838 119.600 0.001 0.000 2.700 16 M HA -0.150 4.330 4.480 0.001 0.000 0.249 16 M C 1.007 177.307 176.300 0.001 0.000 1.082 16 M CA 2.482 57.783 55.300 0.001 0.000 1.077 16 M CB 0.193 32.793 32.600 0.001 0.000 1.477 16 M HN -0.509 7.591 8.290 0.001 0.191 0.529 17 R N -2.901 117.600 120.500 0.001 0.000 2.476 17 R HA 0.119 4.459 4.340 0.001 0.000 0.276 17 R C -0.093 176.208 176.300 0.001 0.000 0.941 17 R CA 0.410 56.511 56.100 0.001 0.000 1.088 17 R CB 0.838 31.138 30.300 0.001 0.000 1.216 17 R HN -0.200 7.869 8.270 0.001 0.202 0.533 18 E N -1.344 118.856 120.200 0.001 0.000 2.330 18 E HA 0.093 4.444 4.350 0.001 0.000 0.200 18 E C 0.570 177.171 176.600 0.001 0.000 0.922 18 E CA -0.113 56.287 56.400 0.001 0.000 0.935 18 E CB 0.962 30.662 29.700 0.001 0.000 0.917 18 E HN -0.432 7.794 8.360 0.001 0.134 0.491 19 L N 0.445 121.669 121.223 0.001 0.000 2.461 19 L HA -0.142 4.199 4.340 0.001 0.000 0.272 19 L C -0.042 176.829 176.870 0.001 0.000 1.197 19 L CA 0.688 55.529 54.840 0.001 0.000 0.836 19 L CB 0.330 42.390 42.059 0.001 0.000 1.105 19 L HN -0.178 8.053 8.230 0.001 0.000 0.477 20 G N 0.000 108.800 108.800 0.001 0.000 0.000 20 G HA2 0.000 nan 3.960 nan 0.000 0.000 20 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 20 G CA 0.000 45.100 45.100 0.001 0.000 0.000 20 G HN 0.000 8.290 8.290 0.001 0.000 0.000