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 3d5c_1_U 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 0.000 174.815 174.900 -0.141 0.000 0.946 2 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 3 K N 0.240 120.526 120.400 -0.191 0.000 2.286 3 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 3 K C 2.298 178.587 176.600 -0.518 0.000 1.045 3 K CA 1.649 57.754 56.287 -0.304 0.000 0.935 3 K CB 0.308 32.567 32.500 -0.401 0.000 0.737 3 K HN 0.475 nan 8.250 nan 0.000 0.460 4 G N 0.802 109.345 108.800 -0.427 0.000 2.559 4 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.209 4 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.209 4 G C -0.230 174.545 174.900 -0.208 0.000 1.151 4 G CA -0.303 44.543 45.100 -0.423 0.000 0.824 4 G HN 0.140 nan 8.290 nan 0.000 0.543 5 D N 0.107 120.411 120.400 -0.161 0.000 2.752 5 D HA 0.001 4.641 4.640 -0.000 0.000 0.225 5 D C 1.206 177.448 176.300 -0.097 0.000 1.104 5 D CA 0.381 54.309 54.000 -0.121 0.000 0.832 5 D CB 0.677 41.402 40.800 -0.125 0.000 1.161 5 D HN 0.167 nan 8.370 nan 0.000 0.505 6 R N 2.277 122.726 120.500 -0.085 0.000 2.335 6 R HA 0.105 4.445 4.340 -0.000 0.000 0.223 6 R C 0.175 176.394 176.300 -0.134 0.000 0.940 6 R CA 0.270 56.336 56.100 -0.056 0.000 1.086 6 R CB 0.234 30.522 30.300 -0.021 0.000 1.073 6 R HN 0.313 nan 8.270 nan 0.000 0.504 7 R N -0.297 120.053 120.500 -0.250 0.000 2.635 7 R HA 0.104 4.444 4.340 -0.000 0.000 0.393 7 R C -0.933 174.993 176.300 -0.623 0.000 1.070 7 R CA -0.094 55.650 56.100 -0.592 0.000 1.118 7 R CB 1.394 31.325 30.300 -0.615 0.000 1.341 7 R HN 0.131 nan 8.270 nan 0.000 0.628 8 T N -3.798 110.578 114.554 -0.297 0.000 2.838 8 T HA 0.358 4.708 4.350 -0.000 0.000 0.292 8 T C 0.727 175.401 174.700 -0.043 0.000 1.113 8 T CA -1.001 61.005 62.100 -0.155 0.000 1.008 8 T CB 2.593 71.396 68.868 -0.108 0.000 1.259 8 T HN 0.030 nan 8.240 nan 0.000 0.520 9 R N 0.709 121.209 120.500 0.001 0.000 2.147 9 R HA 0.032 4.372 4.340 -0.000 0.000 0.225 9 R C 2.289 178.591 176.300 0.003 0.000 1.120 9 R CA 1.810 57.922 56.100 0.020 0.000 0.891 9 R CB -0.563 29.749 30.300 0.021 0.000 0.822 9 R HN 0.700 nan 8.270 nan 0.000 0.433 10 R N -0.052 120.448 120.500 0.001 0.000 2.357 10 R HA -0.003 4.337 4.340 -0.000 0.000 0.202 10 R C 2.030 178.354 176.300 0.039 0.000 1.047 10 R CA 0.643 56.752 56.100 0.016 0.000 1.034 10 R CB -0.312 29.994 30.300 0.010 0.000 0.875 10 R HN 0.563 nan 8.270 nan 0.000 0.473 11 G N 1.557 110.363 108.800 0.010 0.000 2.453 11 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.215 11 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.215 11 G C 1.248 176.210 174.900 0.103 0.000 1.201 11 G CA 0.660 45.772 45.100 0.019 0.000 0.784 11 G HN 0.175 nan 8.290 nan 0.000 0.545 12 K N -0.193 120.242 120.400 0.059 0.000 2.103 12 K HA 0.130 4.450 4.320 -0.000 0.000 0.204 12 K C 2.288 178.905 176.600 0.028 0.000 1.052 12 K CA 0.264 56.586 56.287 0.058 0.000 0.945 12 K CB -0.343 32.173 32.500 0.027 0.000 0.722 12 K HN 0.228 nan 8.250 nan 0.000 0.443 13 I N -0.195 120.374 120.570 -0.002 0.000 2.194 13 I HA -0.264 3.906 4.170 -0.000 0.000 0.246 13 I C 2.007 178.147 176.117 0.038 0.000 1.093 13 I CA 1.277 62.556 61.300 -0.035 0.000 1.355 13 I CB -0.464 37.519 38.000 -0.027 0.000 1.046 13 I HN 0.337 nan 8.210 nan 0.000 0.413 14 W N 1.699 122.964 121.300 -0.059 0.000 2.374 14 W HA -0.177 4.483 4.660 -0.000 0.000 0.288 14 W C 2.415 178.914 176.519 -0.033 0.000 1.218 14 W CA 1.428 58.748 57.345 -0.041 0.000 1.245 14 W CB -0.119 29.320 29.460 -0.035 0.000 1.126 14 W HN -0.032 nan 8.180 nan 0.000 0.545 15 R N -0.143 120.349 120.500 -0.013 0.000 2.240 15 R HA 0.176 4.516 4.340 -0.000 0.000 0.203 15 R C 1.500 177.683 176.300 -0.195 0.000 1.011 15 R CA 0.841 56.808 56.100 -0.223 0.000 1.007 15 R CB -0.469 29.860 30.300 0.048 0.000 0.911 15 R HN 0.250 nan 8.270 nan 0.000 0.468 16 G N 1.830 110.552 108.800 -0.130 0.000 2.142 16 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.225 16 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.225 16 G C 0.145 175.025 174.900 -0.034 0.000 1.015 16 G CA 0.398 45.438 45.100 -0.099 0.000 0.716 16 G HN 0.451 nan 8.290 nan 0.000 0.508 17 T N -3.877 110.659 114.554 -0.030 0.000 2.888 17 T HA 0.799 5.149 4.350 -0.000 0.000 0.288 17 T C 0.611 175.305 174.700 -0.010 0.000 1.063 17 T CA -0.425 61.716 62.100 0.069 0.000 1.010 17 T CB 2.204 71.124 68.868 0.087 0.000 1.214 17 T HN 0.125 nan 8.240 nan 0.000 0.533 18 Y N 0.395 120.720 120.300 0.041 0.000 2.837 18 Y HA 0.629 5.179 4.550 -0.000 0.000 0.212 18 Y C 2.021 177.965 175.900 0.074 0.000 0.997 18 Y CA 0.764 58.895 58.100 0.051 0.000 1.530 18 Y CB -0.578 37.904 38.460 0.037 0.000 1.272 18 Y HN 1.277 nan 8.280 nan 0.000 0.480 19 G N 0.433 109.392 108.800 0.266 0.000 2.503 19 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.235 19 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.235 19 G C 0.781 175.770 174.900 0.149 0.000 1.179 19 G CA 0.349 45.558 45.100 0.182 0.000 0.944 19 G HN 0.410 nan 8.290 nan 0.000 0.580 20 K N -0.897 119.592 120.400 0.148 0.000 2.240 20 K HA 0.257 4.577 4.320 -0.000 0.000 0.202 20 K C 2.313 178.899 176.600 -0.024 0.000 1.053 20 K CA 0.927 57.221 56.287 0.012 0.000 0.973 20 K CB 0.017 32.449 32.500 -0.113 0.000 0.924 20 K HN 0.493 nan 8.250 nan 0.000 0.477 21 Y N 1.081 121.407 120.300 0.044 0.000 2.574 21 Y HA 0.007 4.557 4.550 0.000 0.000 0.294 21 Y C 0.727 176.651 175.900 0.041 0.000 1.142 21 Y CA 0.460 58.581 58.100 0.035 0.000 1.314 21 Y CB 0.050 38.526 38.460 0.027 0.000 0.991 21 Y HN -0.000 nan 8.280 nan 0.000 0.555 22 R N 1.980 122.599 120.500 0.198 0.000 2.393 22 R HA 0.357 4.697 4.340 -0.000 0.000 0.315 22 R C -3.093 173.316 176.300 0.183 0.000 0.952 22 R CA -2.697 53.495 56.100 0.153 0.000 0.842 22 R CB 0.580 30.943 30.300 0.105 0.000 1.163 22 R HN -0.228 nan 8.270 nan 0.000 0.450 23 P HA 0.024 nan 4.420 nan 0.000 0.261 23 P C -0.983 176.439 177.300 0.202 0.000 1.183 23 P CA 0.064 63.245 63.100 0.136 0.000 0.761 23 P CB 0.800 32.563 31.700 0.104 0.000 0.785 24 R N 2.733 123.289 120.500 0.093 0.000 2.888 24 R HA 0.475 4.815 4.340 -0.000 0.000 0.266 24 R C 0.028 176.293 176.300 -0.059 0.000 1.020 24 R CA -0.879 55.202 56.100 -0.032 0.000 0.963 24 R CB 1.402 31.656 30.300 -0.076 0.000 1.197 24 R HN 0.220 nan 8.270 nan 0.000 0.481 25 K N 0.000 120.328 120.400 -0.120 0.000 2.780 25 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 25 K CA 0.000 56.239 56.287 -0.079 0.000 0.838 25 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543