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 2wri_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRKK 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 0.000 174.793 174.900 -0.179 0.000 0.946 2 G CA 0.000 45.030 45.100 -0.116 0.000 0.502 3 K N 0.739 121.004 120.400 -0.226 0.000 2.397 3 K HA -0.124 4.196 4.320 -0.000 0.000 0.202 3 K C 1.787 178.021 176.600 -0.610 0.000 1.043 3 K CA 1.306 57.354 56.287 -0.397 0.000 0.934 3 K CB -0.177 31.974 32.500 -0.582 0.000 0.743 3 K HN 0.344 nan 8.250 nan 0.000 0.485 4 G N 0.384 108.899 108.800 -0.475 0.000 3.502 4 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.267 4 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.267 4 G C -0.615 174.146 174.900 -0.231 0.000 1.090 4 G CA -0.336 44.505 45.100 -0.431 0.000 0.795 4 G HN 0.039 nan 8.290 nan 0.000 0.535 5 D N 0.691 120.986 120.400 -0.175 0.000 2.467 5 D HA 0.213 4.853 4.640 -0.000 0.000 0.220 5 D C 1.425 177.659 176.300 -0.110 0.000 1.103 5 D CA -0.516 53.407 54.000 -0.129 0.000 0.886 5 D CB 0.619 41.350 40.800 -0.115 0.000 1.025 5 D HN 0.066 nan 8.370 nan 0.000 0.514 6 R N 1.670 122.112 120.500 -0.097 0.000 2.388 6 R HA -0.108 4.232 4.340 -0.000 0.000 0.233 6 R C 0.786 177.002 176.300 -0.139 0.000 1.156 6 R CA 0.823 56.877 56.100 -0.077 0.000 1.036 6 R CB 0.193 30.460 30.300 -0.055 0.000 0.847 6 R HN 0.203 nan 8.270 nan 0.000 0.483 7 R N 0.658 121.021 120.500 -0.228 0.000 2.694 7 R HA 0.066 4.406 4.340 -0.000 0.000 0.334 7 R C -0.221 175.868 176.300 -0.352 0.000 1.143 7 R CA 0.053 55.863 56.100 -0.483 0.000 1.073 7 R CB 0.894 30.811 30.300 -0.638 0.000 1.366 7 R HN 0.125 nan 8.270 nan 0.000 0.577 8 T N -4.320 110.172 114.554 -0.102 0.000 2.843 8 T HA 0.255 4.605 4.350 -0.000 0.000 0.302 8 T C 0.624 175.358 174.700 0.058 0.000 1.232 8 T CA -1.041 61.074 62.100 0.024 0.000 1.009 8 T CB 2.307 71.172 68.868 -0.005 0.000 1.254 8 T HN -0.035 nan 8.240 nan 0.000 0.504 9 R N 1.143 121.691 120.500 0.079 0.000 2.196 9 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 9 R C 2.377 178.699 176.300 0.037 0.000 1.113 9 R CA 2.540 58.675 56.100 0.058 0.000 0.899 9 R CB -0.982 29.346 30.300 0.047 0.000 0.863 9 R HN 0.790 nan 8.270 nan 0.000 0.430 10 R N -1.247 119.273 120.500 0.032 0.000 2.132 10 R HA -0.150 4.190 4.340 -0.000 0.000 0.233 10 R C 2.328 178.666 176.300 0.063 0.000 1.125 10 R CA 2.158 58.283 56.100 0.043 0.000 0.914 10 R CB -1.242 29.074 30.300 0.025 0.000 0.845 10 R HN 0.598 nan 8.270 nan 0.000 0.431 11 G N 0.552 109.364 108.800 0.020 0.000 2.550 11 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.222 11 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.222 11 G C 1.407 176.352 174.900 0.076 0.000 1.113 11 G CA 1.348 46.460 45.100 0.020 0.000 0.748 11 G HN 0.206 nan 8.290 nan 0.000 0.585 12 K N 0.071 120.498 120.400 0.044 0.000 2.155 12 K HA 0.197 4.517 4.320 -0.000 0.000 0.203 12 K C 2.387 178.983 176.600 -0.006 0.000 1.052 12 K CA 0.444 56.746 56.287 0.025 0.000 0.948 12 K CB -0.266 32.246 32.500 0.021 0.000 0.728 12 K HN 0.431 nan 8.250 nan 0.000 0.448 13 I N -1.396 119.180 120.570 0.011 0.000 2.110 13 I HA -0.239 3.931 4.170 -0.000 0.000 0.236 13 I C 1.836 177.983 176.117 0.051 0.000 1.068 13 I CA 1.213 62.503 61.300 -0.017 0.000 1.333 13 I CB -0.432 37.578 38.000 0.016 0.000 1.054 13 I HN 0.269 nan 8.210 nan 0.000 0.402 14 W N 1.819 123.084 121.300 -0.060 0.000 2.336 14 W HA -0.290 4.370 4.660 -0.000 0.000 0.277 14 W C 2.588 179.081 176.519 -0.043 0.000 1.211 14 W CA 1.616 58.934 57.345 -0.044 0.000 1.187 14 W CB -0.006 29.433 29.460 -0.035 0.000 1.132 14 W HN -0.017 nan 8.180 nan 0.000 0.562 15 R N -0.409 120.223 120.500 0.221 0.000 2.090 15 R HA 0.173 4.513 4.340 -0.000 0.000 0.219 15 R C 1.822 178.118 176.300 -0.007 0.000 1.100 15 R CA 1.594 57.775 56.100 0.135 0.000 0.991 15 R CB -0.459 29.919 30.300 0.131 0.000 0.893 15 R HN 0.085 nan 8.270 nan 0.000 0.443 16 G N -0.362 108.407 108.800 -0.051 0.000 2.144 16 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 16 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 16 G C 0.151 175.001 174.900 -0.084 0.000 0.988 16 G CA 0.421 45.465 45.100 -0.093 0.000 0.659 16 G HN 0.581 nan 8.290 nan 0.000 0.522 17 T N -2.115 112.391 114.554 -0.080 0.000 2.919 17 T HA 0.811 5.161 4.350 -0.000 0.000 0.282 17 T C -0.521 174.123 174.700 -0.095 0.000 1.020 17 T CA -0.947 61.167 62.100 0.024 0.000 0.994 17 T CB 2.308 71.225 68.868 0.082 0.000 1.180 17 T HN 0.503 nan 8.240 nan 0.000 0.566 18 Y N -1.397 118.931 120.300 0.046 0.000 2.545 18 Y HA 0.792 5.342 4.550 0.000 0.000 0.348 18 Y C 0.646 176.582 175.900 0.061 0.000 1.002 18 Y CA -0.594 57.536 58.100 0.051 0.000 1.039 18 Y CB 2.487 40.969 38.460 0.036 0.000 1.271 18 Y HN 1.281 nan 8.280 nan 0.000 0.467 19 G N 0.546 109.489 108.800 0.237 0.000 2.490 19 G HA2 0.179 4.139 3.960 -0.000 0.000 0.308 19 G HA3 0.179 4.139 3.960 -0.000 0.000 0.308 19 G C -0.145 174.847 174.900 0.153 0.000 1.286 19 G CA -0.704 44.504 45.100 0.180 0.000 0.825 19 G HN 0.545 nan 8.290 nan 0.000 0.479 20 K N -1.141 119.340 120.400 0.135 0.000 2.144 20 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 20 K C 1.435 177.950 176.600 -0.142 0.000 1.047 20 K CA 2.168 58.449 56.287 -0.012 0.000 0.927 20 K CB -0.305 32.168 32.500 -0.045 0.000 0.716 20 K HN 0.459 nan 8.250 nan 0.000 0.454 21 Y N -0.339 119.983 120.300 0.037 0.000 2.490 21 Y HA 0.187 4.737 4.550 0.000 0.000 0.281 21 Y C 0.426 176.347 175.900 0.034 0.000 1.174 21 Y CA 0.125 58.242 58.100 0.029 0.000 1.295 21 Y CB 0.545 39.017 38.460 0.020 0.000 1.062 21 Y HN -0.028 nan 8.280 nan 0.000 0.522 22 R N 0.678 121.269 120.500 0.151 0.000 3.107 22 R HA 0.254 4.594 4.340 -0.000 0.000 0.251 22 R C -3.361 173.041 176.300 0.169 0.000 1.818 22 R CA -1.652 54.523 56.100 0.126 0.000 1.228 22 R CB 0.823 31.176 30.300 0.089 0.000 1.459 22 R HN -0.111 nan 8.270 nan 0.000 0.520 23 P HA 0.008 nan 4.420 nan 0.000 0.266 23 P C -0.275 177.139 177.300 0.189 0.000 1.195 23 P CA -0.031 63.137 63.100 0.113 0.000 0.768 23 P CB 0.538 32.272 31.700 0.057 0.000 0.838 24 R N 2.579 123.141 120.500 0.103 0.000 2.526 24 R HA 0.002 4.342 4.340 -0.000 0.000 0.223 24 R C 0.119 176.414 176.300 -0.008 0.000 1.250 24 R CA 0.357 56.430 56.100 -0.045 0.000 1.227 24 R CB -0.745 29.362 30.300 -0.322 0.000 1.109 24 R HN 0.417 nan 8.270 nan 0.000 0.499 25 K N -2.532 117.910 120.400 0.070 0.000 9.183 25 K HA -0.178 4.142 4.320 -0.000 0.000 1.067 25 K C -1.618 174.993 176.600 0.018 0.000 2.559 25 K CA 0.672 56.989 56.287 0.049 0.000 1.118 25 K CB -0.610 31.915 32.500 0.042 0.000 1.854 25 K HN 0.192 nan 8.250 nan 0.000 0.380 26 K N 0.000 120.409 120.400 0.015 0.000 0.000 26 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 26 K CA 0.000 nan 56.287 nan 0.000 0.000 26 K CB 0.000 nan 32.500 nan 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000