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 1u0i_1_A DATA FIRST_RESID 1 DATA SEQUENCE EIAALEKEIA ALEKEIAALE K 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 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 I N -0.122 120.448 120.570 -0.000 0.000 2.614 2 I HA -0.058 4.112 4.170 -0.000 0.000 0.258 2 I C 0.785 176.902 176.117 -0.000 0.000 1.189 2 I CA 2.068 63.367 61.300 -0.000 0.000 1.462 2 I CB -1.354 36.646 38.000 -0.000 0.000 1.092 2 I HN -0.208 8.002 8.210 -0.000 0.000 0.442 3 A N -0.800 122.020 122.820 -0.000 0.000 2.066 3 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 3 A C 1.541 179.125 177.584 -0.000 0.000 1.157 3 A CA 2.434 54.471 52.037 -0.000 0.000 0.670 3 A CB -1.358 17.642 19.000 -0.000 0.000 0.804 3 A HN 0.354 8.471 8.150 -0.000 0.033 0.453 4 A N -1.899 120.921 122.820 -0.000 0.000 1.984 4 A HA -0.169 4.151 4.320 -0.000 0.000 0.214 4 A C 1.554 179.138 177.584 -0.000 0.000 1.173 4 A CA 2.102 54.139 52.037 -0.000 0.000 0.673 4 A CB -0.051 18.949 19.000 -0.000 0.000 0.830 4 A HN -0.275 7.704 8.150 -0.000 0.170 0.453 5 L N -2.245 118.978 121.223 -0.000 0.000 2.072 5 L HA -0.395 3.945 4.340 -0.000 0.000 0.205 5 L C 2.269 179.139 176.870 -0.000 0.000 1.079 5 L CA 2.838 57.678 54.840 -0.000 0.000 0.752 5 L CB -0.136 41.923 42.059 -0.000 0.000 0.906 5 L HN -0.508 7.617 8.230 -0.000 0.104 0.436 6 E N -2.637 117.563 120.200 -0.000 0.000 2.152 6 E HA -0.297 4.053 4.350 -0.000 0.000 0.192 6 E C 1.961 178.561 176.600 -0.000 0.000 0.983 6 E CA 2.544 58.944 56.400 -0.000 0.000 0.818 6 E CB -0.708 28.992 29.700 -0.000 0.000 0.758 6 E HN -0.240 8.120 8.360 -0.000 0.000 0.467 7 K N -0.402 119.998 120.400 -0.000 0.000 2.148 7 K HA -0.252 4.068 4.320 -0.000 0.000 0.204 7 K C 2.073 178.673 176.600 -0.000 0.000 1.050 7 K CA 2.358 58.645 56.287 -0.000 0.000 0.942 7 K CB -0.099 32.401 32.500 -0.000 0.000 0.724 7 K HN -0.536 7.610 8.250 -0.000 0.104 0.446 8 E N -0.871 119.329 120.200 -0.000 0.000 2.204 8 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 8 E C 2.021 178.621 176.600 -0.000 0.000 0.989 8 E CA 2.724 59.124 56.400 -0.000 0.000 0.824 8 E CB -0.332 29.368 29.700 -0.000 0.000 0.756 8 E HN -0.526 7.725 8.360 -0.000 0.109 0.477 9 I N -1.745 118.825 120.570 -0.000 0.000 2.151 9 I HA -0.430 3.740 4.170 -0.000 0.000 0.243 9 I C 1.789 177.906 176.117 -0.000 0.000 1.080 9 I CA 3.278 64.578 61.300 -0.000 0.000 1.339 9 I CB -0.983 37.017 38.000 -0.000 0.000 1.039 9 I HN -0.820 7.242 8.210 -0.000 0.148 0.409 10 A N -1.923 120.897 122.820 -0.000 0.000 2.019 10 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 10 A C 1.639 179.223 177.584 -0.000 0.000 1.164 10 A CA 2.845 54.882 52.037 -0.000 0.000 0.644 10 A CB -1.132 17.868 19.000 -0.000 0.000 0.805 10 A HN -0.323 7.827 8.150 -0.000 0.000 0.449 11 A N -0.423 122.397 122.820 -0.000 0.000 1.845 11 A HA -0.247 4.073 4.320 -0.000 0.000 0.215 11 A C 2.098 179.682 177.584 -0.000 0.000 1.195 11 A CA 2.825 54.862 52.037 -0.000 0.000 0.616 11 A CB -0.719 18.281 19.000 -0.000 0.000 0.832 11 A HN -0.286 7.693 8.150 -0.000 0.172 0.443 12 L N -3.269 117.954 121.223 -0.000 0.000 2.275 12 L HA -0.353 3.987 4.340 -0.000 0.000 0.215 12 L C 2.559 179.429 176.870 -0.000 0.000 1.119 12 L CA 3.089 57.929 54.840 -0.000 0.000 0.790 12 L CB -0.552 41.507 42.059 -0.000 0.000 0.919 12 L HN -0.358 7.872 8.230 -0.000 0.000 0.443 13 E N -0.238 119.962 120.200 -0.000 0.000 2.107 13 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 13 E C 2.337 178.937 176.600 -0.000 0.000 0.982 13 E CA 2.818 59.218 56.400 -0.000 0.000 0.809 13 E CB -0.396 29.304 29.700 -0.000 0.000 0.756 13 E HN 0.080 8.301 8.360 -0.000 0.139 0.459 14 K N -1.194 119.206 120.400 -0.000 0.000 2.155 14 K HA -0.199 4.121 4.320 -0.000 0.000 0.203 14 K C 3.008 179.608 176.600 -0.000 0.000 1.052 14 K CA 2.746 59.033 56.287 -0.000 0.000 0.948 14 K CB 0.062 32.562 32.500 -0.000 0.000 0.728 14 K HN -0.095 7.966 8.250 -0.000 0.189 0.448 15 E N 0.091 120.291 120.200 -0.000 0.000 2.077 15 E HA -0.295 4.055 4.350 -0.000 0.000 0.193 15 E C 2.393 178.993 176.600 -0.000 0.000 0.989 15 E CA 2.963 59.363 56.400 -0.000 0.000 0.800 15 E CB -0.110 29.590 29.700 -0.000 0.000 0.746 15 E HN -0.372 7.904 8.360 -0.000 0.084 0.452 16 I N -0.938 119.632 120.570 -0.000 0.000 2.454 16 I HA -0.323 3.847 4.170 -0.000 0.000 0.254 16 I C 1.124 177.241 176.117 -0.000 0.000 1.156 16 I CA 2.326 63.626 61.300 -0.000 0.000 1.433 16 I CB -0.030 37.970 38.000 -0.000 0.000 1.082 16 I HN -0.296 7.914 8.210 -0.000 0.000 0.432 17 A N -0.574 122.246 122.820 -0.000 0.000 2.067 17 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 17 A C 1.117 178.701 177.584 -0.000 0.000 1.158 17 A CA 2.656 54.693 52.037 -0.000 0.000 0.661 17 A CB -1.029 17.971 19.000 -0.000 0.000 0.801 17 A HN -0.348 7.640 8.150 -0.000 0.161 0.452 18 A N -1.997 120.823 122.820 -0.000 0.000 2.014 18 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 18 A C 1.335 178.919 177.584 -0.000 0.000 1.163 18 A CA 2.042 54.079 52.037 -0.000 0.000 0.652 18 A CB -0.442 18.558 19.000 -0.000 0.000 0.808 18 A HN 0.082 8.060 8.150 -0.000 0.172 0.449 19 L N -1.301 119.922 121.223 -0.000 0.000 2.081 19 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 19 L C 1.559 178.429 176.870 -0.000 0.000 1.080 19 L CA 2.835 57.675 54.840 -0.000 0.000 0.754 19 L CB 0.015 42.074 42.059 -0.000 0.000 0.893 19 L HN -0.382 7.700 8.230 -0.000 0.148 0.433 20 E N -1.144 119.056 120.200 -0.000 0.000 2.021 20 E HA -0.210 4.140 4.350 -0.000 0.000 0.189 20 E C 0.732 177.332 176.600 -0.000 0.000 0.980 20 E CA 0.982 57.382 56.400 -0.000 0.000 0.803 20 E CB 0.461 30.161 29.700 -0.000 0.000 0.766 20 E HN -0.433 7.829 8.360 -0.000 0.097 0.449 21 K N 0.000 120.400 120.400 -0.000 0.000 2.780 21 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 21 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 21 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 21 K HN 0.000 8.250 8.250 -0.000 0.000 0.543