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 1cdl_1_F DATA FIRST_RESID 797 DATA SEQUENCE RRKWQKTGHA VRAIGRLSS 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 797 R HA 0.000 nan 4.340 nan 0.000 0.208 797 R C 0.000 176.365 176.300 0.108 0.000 0.893 797 R CA 0.000 56.168 56.100 0.113 0.000 0.921 797 R CB 0.000 30.341 30.300 0.068 0.000 0.687 798 R N 0.993 121.531 120.500 0.064 0.000 2.080 798 R HA -0.115 4.225 4.340 -0.000 0.000 0.236 798 R C 1.272 177.596 176.300 0.040 0.000 1.137 798 R CA 1.979 58.106 56.100 0.046 0.000 0.943 798 R CB -0.150 30.168 30.300 0.030 0.000 0.846 798 R HN -0.116 nan 8.270 nan 0.000 0.431 799 K N -0.493 119.916 120.400 0.016 0.000 2.089 799 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 799 K C 1.578 178.160 176.600 -0.030 0.000 1.048 799 K CA 1.747 58.009 56.287 -0.042 0.000 0.926 799 K CB -0.395 32.037 32.500 -0.113 0.000 0.714 799 K HN 0.313 nan 8.250 nan 0.000 0.448 800 W N 0.855 122.120 121.300 -0.059 0.000 2.353 800 W HA -0.230 4.430 4.660 -0.000 0.000 0.319 800 W C 2.503 178.941 176.519 -0.135 0.000 1.207 800 W CA 1.023 58.322 57.345 -0.076 0.000 1.291 800 W CB -0.209 29.212 29.460 -0.064 0.000 1.159 800 W HN 0.116 nan 8.180 nan 0.000 0.478 801 Q N 0.296 120.147 119.800 0.085 0.000 2.050 801 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 801 Q C 2.044 177.862 176.000 -0.303 0.000 0.980 801 Q CA 2.156 57.808 55.803 -0.251 0.000 0.840 801 Q CB -0.509 28.076 28.738 -0.255 0.000 0.898 801 Q HN 0.215 nan 8.270 nan 0.000 0.424 802 K N -0.269 120.084 120.400 -0.078 0.000 2.103 802 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 802 K C 1.571 178.175 176.600 0.006 0.000 1.048 802 K CA 1.767 58.054 56.287 0.001 0.000 0.930 802 K CB -0.057 32.453 32.500 0.017 0.000 0.716 802 K HN 0.159 nan 8.250 nan 0.000 0.444 803 T N -0.338 114.212 114.554 -0.006 0.000 2.896 803 T HA 0.010 4.360 4.350 -0.000 0.000 0.263 803 T C 1.802 176.532 174.700 0.050 0.000 1.050 803 T CA 1.024 63.130 62.100 0.011 0.000 1.140 803 T CB -0.286 68.564 68.868 -0.031 0.000 0.877 803 T HN 0.510 nan 8.240 nan 0.000 0.457 804 G N 1.422 110.251 108.800 0.048 0.000 2.414 804 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 804 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 804 G C 1.370 176.325 174.900 0.091 0.000 1.188 804 G CA 0.567 45.704 45.100 0.062 0.000 0.783 804 G HN 0.445 nan 8.290 nan 0.000 0.537 805 H N 1.142 120.252 119.070 0.067 0.000 2.319 805 H HA -0.032 4.524 4.556 0.000 0.000 0.297 805 H C 2.923 178.272 175.328 0.036 0.000 1.097 805 H CA 1.208 57.282 56.048 0.044 0.000 1.285 805 H CB -0.866 28.919 29.762 0.038 0.000 1.368 805 H HN 0.367 nan 8.280 nan 0.000 0.495 806 A N 0.517 123.434 122.820 0.162 0.000 1.908 806 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 806 A C 2.857 180.485 177.584 0.072 0.000 1.181 806 A CA 1.859 53.952 52.037 0.093 0.000 0.627 806 A CB -0.864 18.174 19.000 0.064 0.000 0.818 806 A HN 0.251 nan 8.150 nan 0.000 0.445 807 V N -0.432 119.527 119.914 0.074 0.000 2.427 807 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 807 V C 2.609 178.739 176.094 0.061 0.000 1.051 807 V CA 2.095 64.431 62.300 0.061 0.000 1.048 807 V CB -0.745 31.117 31.823 0.065 0.000 0.666 807 V HN 0.514 nan 8.190 nan 0.000 0.456 808 R N -0.174 120.374 120.500 0.080 0.000 2.092 808 R HA -0.085 4.254 4.340 -0.000 0.000 0.231 808 R C 2.443 178.774 176.300 0.051 0.000 1.119 808 R CA 1.344 57.485 56.100 0.070 0.000 0.970 808 R CB -0.502 29.856 30.300 0.097 0.000 0.864 808 R HN 0.528 nan 8.270 nan 0.000 0.440 809 A N 1.180 124.033 122.820 0.054 0.000 1.908 809 A HA -0.183 4.136 4.320 -0.000 0.000 0.218 809 A C 2.081 179.681 177.584 0.027 0.000 1.181 809 A CA 1.382 53.440 52.037 0.035 0.000 0.627 809 A CB -0.545 18.477 19.000 0.037 0.000 0.818 809 A HN 0.234 nan 8.150 nan 0.000 0.445 810 I N -0.445 120.143 120.570 0.030 0.000 2.286 810 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 810 I C 2.640 178.769 176.117 0.020 0.000 1.115 810 I CA 1.067 62.381 61.300 0.023 0.000 1.392 810 I CB -0.589 37.425 38.000 0.023 0.000 1.065 810 I HN 0.407 nan 8.210 nan 0.000 0.418 811 G N 0.640 109.454 108.800 0.023 0.000 2.404 811 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.215 811 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.215 811 G C 1.811 176.720 174.900 0.015 0.000 1.174 811 G CA 0.269 45.380 45.100 0.019 0.000 0.780 811 G HN 0.263 nan 8.290 nan 0.000 0.537 812 R N -0.730 119.779 120.500 0.015 0.000 2.081 812 R HA 0.015 4.355 4.340 -0.000 0.000 0.235 812 R C 2.370 178.675 176.300 0.008 0.000 1.131 812 R CA 0.770 56.876 56.100 0.010 0.000 0.960 812 R CB -0.469 29.836 30.300 0.008 0.000 0.856 812 R HN 0.257 nan 8.270 nan 0.000 0.436 813 L N 0.470 121.699 121.223 0.010 0.000 2.362 813 L HA -0.046 4.294 4.340 -0.000 0.000 0.219 813 L C 1.154 178.028 176.870 0.008 0.000 1.134 813 L CA 1.563 56.407 54.840 0.008 0.000 0.807 813 L CB -0.021 42.044 42.059 0.010 0.000 0.927 813 L HN -0.036 nan 8.230 nan 0.000 0.447 814 S N -1.676 114.029 115.700 0.009 0.000 2.618 814 S HA 0.126 4.596 4.470 -0.000 0.000 0.242 814 S C 0.909 175.514 174.600 0.007 0.000 0.972 814 S CA -0.094 58.111 58.200 0.008 0.000 1.004 814 S CB -0.149 63.057 63.200 0.010 0.000 0.778 814 S HN 0.372 nan 8.310 nan 0.000 0.459 815 S N 0.000 115.703 115.700 0.006 0.000 2.498 815 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 815 S CA 0.000 58.203 58.200 0.005 0.000 1.107 815 S CB 0.000 63.202 63.200 0.004 0.000 0.593 815 S HN 0.000 nan 8.310 nan 0.000 0.517