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 2qnh_1_v DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.900 174.900 -0.000 0.000 0.946 2 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 3 K N 1.259 121.652 120.400 -0.013 0.000 1.985 3 K HA 0.433 4.753 4.320 0.000 0.000 0.234 3 K C 1.327 177.928 176.600 0.001 0.000 1.140 3 K CA 1.064 57.344 56.287 -0.012 0.000 1.141 3 K CB -0.567 31.899 32.500 -0.057 0.000 1.165 3 K HN 1.323 nan 8.250 nan 0.000 0.301 4 G N 2.049 110.866 108.800 0.029 0.000 3.732 4 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 4 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 4 G C -0.335 174.588 174.900 0.039 0.000 0.903 4 G CA -0.076 45.048 45.100 0.039 0.000 0.896 4 G HN 0.609 nan 8.290 nan 0.000 0.685 5 D N -0.318 120.103 120.400 0.036 0.000 2.489 5 D HA 0.815 5.455 4.640 0.000 0.000 0.232 5 D C 0.797 177.124 176.300 0.045 0.000 1.230 5 D CA -0.302 53.719 54.000 0.035 0.000 1.101 5 D CB 1.066 41.882 40.800 0.025 0.000 1.198 5 D HN 0.144 nan 8.370 nan 0.000 0.611 6 R N -1.276 119.253 120.500 0.047 0.000 2.944 6 R HA 0.287 4.627 4.340 0.000 0.000 0.270 6 R C -0.853 175.493 176.300 0.077 0.000 0.989 6 R CA -0.474 55.664 56.100 0.063 0.000 0.853 6 R CB 0.569 30.908 30.300 0.066 0.000 1.430 6 R HN 0.463 nan 8.270 nan 0.000 0.450 7 R N 0.269 120.843 120.500 0.123 0.000 3.776 7 R HA -0.152 4.188 4.340 0.000 0.000 0.312 7 R C -1.427 174.949 176.300 0.126 0.000 1.181 7 R CA 1.479 57.699 56.100 0.200 0.000 0.836 7 R CB -1.819 28.575 30.300 0.158 0.000 1.324 7 R HN 0.743 nan 8.270 nan 0.000 0.501 8 T N -4.284 110.307 114.554 0.062 0.000 2.883 8 T HA 0.487 4.837 4.350 0.000 0.000 0.301 8 T C 0.069 174.754 174.700 -0.025 0.000 1.158 8 T CA -1.113 60.961 62.100 -0.043 0.000 1.007 8 T CB 1.832 70.685 68.868 -0.025 0.000 1.186 8 T HN 0.127 nan 8.240 nan 0.000 0.499 9 R N -0.257 120.198 120.500 -0.074 0.000 2.356 9 R HA 0.307 4.647 4.340 0.000 0.000 0.234 9 R C 1.804 178.096 176.300 -0.012 0.000 0.929 9 R CA 0.112 56.192 56.100 -0.034 0.000 1.084 9 R CB -0.181 30.084 30.300 -0.058 0.000 1.105 9 R HN 0.440 nan 8.270 nan 0.000 0.515 10 R N -2.328 118.167 120.500 -0.010 0.000 2.156 10 R HA 0.236 4.576 4.340 0.000 0.000 0.207 10 R C 1.589 177.903 176.300 0.024 0.000 1.040 10 R CA 1.166 57.266 56.100 -0.000 0.000 1.013 10 R CB -0.039 30.254 30.300 -0.012 0.000 0.931 10 R HN 0.256 nan 8.270 nan 0.000 0.465 11 G N 0.710 109.532 108.800 0.036 0.000 2.709 11 G HA2 -0.066 3.894 3.960 0.000 0.000 0.208 11 G HA3 -0.066 3.894 3.960 0.000 0.000 0.208 11 G C 1.309 176.260 174.900 0.085 0.000 1.129 11 G CA -0.211 44.927 45.100 0.063 0.000 0.793 11 G HN 0.152 nan 8.290 nan 0.000 0.524 12 K N 0.093 120.532 120.400 0.065 0.000 2.442 12 K HA 0.153 4.473 4.320 0.000 0.000 0.198 12 K C 2.047 178.672 176.600 0.041 0.000 1.042 12 K CA 0.193 56.512 56.287 0.054 0.000 0.958 12 K CB -0.082 32.451 32.500 0.054 0.000 0.766 12 K HN 0.344 nan 8.250 nan 0.000 0.474 13 I N -0.791 119.818 120.570 0.066 0.000 2.133 13 I HA -0.215 3.955 4.170 0.000 0.000 0.238 13 I C 1.133 177.328 176.117 0.130 0.000 1.074 13 I CA 0.767 62.111 61.300 0.074 0.000 1.342 13 I CB -0.147 37.906 38.000 0.088 0.000 1.053 13 I HN 0.221 nan 8.210 nan 0.000 0.404 14 W N 2.788 124.075 121.300 -0.022 0.000 1.435 14 W HA 0.136 4.796 4.660 -0.000 0.000 0.471 14 W C 1.625 178.135 176.519 -0.014 0.000 0.590 14 W CA 0.463 57.798 57.345 -0.017 0.000 2.419 14 W CB -0.225 29.228 29.460 -0.012 0.000 1.251 14 W HN 0.063 nan 8.180 nan 0.000 0.338 15 R N -0.630 119.849 120.500 -0.036 0.000 2.303 15 R HA 0.090 4.430 4.340 0.000 0.000 0.058 15 R C 1.382 177.632 176.300 -0.084 0.000 0.827 15 R CA 0.697 56.760 56.100 -0.062 0.000 2.966 15 R CB -0.421 29.889 30.300 0.015 0.000 1.253 15 R HN 0.059 nan 8.270 nan 0.000 0.527 16 G N 2.605 111.356 108.800 -0.080 0.000 2.272 16 G HA2 -0.329 3.631 3.960 0.000 0.000 0.280 16 G HA3 -0.329 3.631 3.960 0.000 0.000 0.280 16 G C 0.291 175.079 174.900 -0.186 0.000 1.067 16 G CA 0.838 45.857 45.100 -0.136 0.000 0.902 16 G HN 0.626 nan 8.290 nan 0.000 0.500 17 T N -3.063 111.413 114.554 -0.130 0.000 4.842 17 T HA 0.550 4.900 4.350 0.000 0.000 0.411 17 T C 1.125 175.674 174.700 -0.252 0.000 1.089 17 T CA 1.552 63.608 62.100 -0.072 0.000 0.931 17 T CB 0.791 69.673 68.868 0.023 0.000 1.582 17 T HN 0.626 nan 8.240 nan 0.000 0.470 18 Y N -0.703 119.615 120.300 0.029 0.000 2.690 18 Y HA 0.453 5.003 4.550 0.000 0.000 0.107 18 Y C 1.573 177.492 175.900 0.031 0.000 0.952 18 Y CA 0.122 58.239 58.100 0.028 0.000 1.854 18 Y CB -0.292 38.174 38.460 0.009 0.000 1.185 18 Y HN 1.164 nan 8.280 nan 0.000 0.206 19 G N 1.584 110.501 108.800 0.195 0.000 2.791 19 G HA2 -0.390 3.570 3.960 0.000 0.000 0.256 19 G HA3 -0.390 3.570 3.960 0.000 0.000 0.256 19 G C 0.431 175.336 174.900 0.008 0.000 1.380 19 G CA 0.429 45.549 45.100 0.033 0.000 0.904 19 G HN 0.504 nan 8.290 nan 0.000 0.563 20 K N -0.431 119.881 120.400 -0.147 0.000 2.633 20 K HA 0.005 4.325 4.320 0.000 0.000 0.193 20 K C 0.032 176.680 176.600 0.079 0.000 1.033 20 K CA 0.742 56.965 56.287 -0.106 0.000 0.980 20 K CB -0.290 32.078 32.500 -0.220 0.000 0.800 20 K HN 0.500 nan 8.250 nan 0.000 0.493 21 Y N 0.178 120.508 120.300 0.050 0.000 2.837 21 Y HA 0.220 4.770 4.550 0.000 0.000 0.356 21 Y C 0.756 176.675 175.900 0.031 0.000 1.035 21 Y CA -0.903 57.218 58.100 0.035 0.000 1.165 21 Y CB 0.887 39.362 38.460 0.025 0.000 1.147 21 Y HN 0.085 nan 8.280 nan 0.000 0.628 22 R N -0.142 120.469 120.500 0.185 0.000 1.626 22 R HA -0.085 4.255 4.340 0.000 0.000 0.053 22 R C -1.944 174.424 176.300 0.114 0.000 0.775 22 R CA 0.274 56.436 56.100 0.104 0.000 3.200 22 R CB -0.936 29.388 30.300 0.040 0.000 0.763 22 R HN 0.464 nan 8.270 nan 0.000 0.571 23 P HA 0.151 nan 4.420 nan 0.000 0.262 23 P C 0.023 177.378 177.300 0.092 0.000 1.339 23 P CA 0.559 63.746 63.100 0.144 0.000 0.706 23 P CB 0.301 32.081 31.700 0.133 0.000 1.424 24 R N -2.323 118.220 120.500 0.072 0.000 4.515 24 R HA 0.225 4.565 4.340 0.000 0.000 0.095 24 R C 0.424 176.749 176.300 0.042 0.000 0.665 24 R CA -0.135 55.996 56.100 0.052 0.000 1.345 24 R CB -0.001 30.325 30.300 0.043 0.000 1.556 24 R HN 0.134 nan 8.270 nan 0.000 0.411 25 K N 0.000 120.420 120.400 0.034 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.301 56.287 0.024 0.000 0.838 25 K CB 0.000 32.510 32.500 0.017 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543