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 1ds5_1_E DATA FIRST_RESID 188 DATA SEQUENCE YGFKIHPMAY QLQLQA 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 188 Y HA 0.000 nan 4.550 nan 0.000 0.201 188 Y C 0.000 175.855 175.900 -0.075 0.000 1.272 188 Y CA 0.000 58.072 58.100 -0.047 0.000 1.940 188 Y CB 0.000 38.445 38.460 -0.025 0.000 1.050 189 G N 3.773 111.875 108.800 -1.162 0.000 2.345 189 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.205 189 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.205 189 G C -0.248 174.133 174.900 -0.865 0.000 0.534 189 G CA 0.039 44.404 45.100 -1.225 0.000 0.968 189 G HN 0.957 nan 8.290 nan 0.000 0.330 190 F N 0.262 119.808 119.950 -0.673 0.000 2.637 190 F HA 0.377 4.904 4.527 -0.000 0.000 0.372 190 F C 0.962 176.965 175.800 0.339 0.000 1.107 190 F CA -0.341 57.634 58.000 -0.042 0.000 1.325 190 F CB 0.221 39.191 39.000 -0.049 0.000 1.016 190 F HN 0.622 nan 8.300 nan 0.000 0.593 191 K N 4.671 125.475 120.400 0.673 0.000 2.464 191 K HA 0.661 4.981 4.320 -0.000 0.000 0.253 191 K C -1.323 175.433 176.600 0.260 0.000 0.933 191 K CA -0.917 55.627 56.287 0.428 0.000 0.801 191 K CB 3.087 35.656 32.500 0.115 0.000 1.271 191 K HN 0.827 nan 8.250 nan 0.000 0.430 192 I N 4.220 124.600 120.570 -0.315 0.000 2.339 192 I HA 0.161 4.331 4.170 -0.000 0.000 0.290 192 I C 0.584 176.667 176.117 -0.056 0.000 0.994 192 I CA 0.145 61.380 61.300 -0.107 0.000 1.191 192 I CB 0.149 38.071 38.000 -0.130 0.000 1.343 192 I HN 0.796 nan 8.210 nan 0.000 0.458 193 H N 6.040 125.100 119.070 -0.017 0.000 1.452 193 H HA -0.215 4.341 4.556 -0.000 0.000 0.090 193 H C -1.608 173.698 175.328 -0.036 0.000 0.726 193 H CA 2.891 58.928 56.048 -0.018 0.000 1.901 193 H CB -2.303 27.441 29.762 -0.029 0.000 2.257 193 H HN 0.615 nan 8.280 nan 0.000 0.961 194 P HA 0.154 nan 4.420 nan 0.000 0.269 194 P C 0.492 177.765 177.300 -0.045 0.000 1.169 194 P CA 0.485 63.596 63.100 0.019 0.000 0.922 194 P CB 0.504 32.220 31.700 0.028 0.000 1.245 195 M N -0.015 119.524 119.600 -0.102 0.000 2.250 195 M HA 0.655 5.135 4.480 -0.000 0.000 0.344 195 M C 0.425 176.568 176.300 -0.262 0.000 1.150 195 M CA -0.902 54.310 55.300 -0.146 0.000 1.147 195 M CB 0.310 32.830 32.600 -0.134 0.000 1.498 195 M HN -0.223 nan 8.290 nan 0.000 0.461 196 A N 2.057 124.786 122.820 -0.151 0.000 2.292 196 A HA 0.553 4.873 4.320 -0.000 0.000 0.265 196 A C -1.095 176.412 177.584 -0.129 0.000 1.133 196 A CA -0.111 51.891 52.037 -0.059 0.000 0.807 196 A CB 0.110 19.119 19.000 0.015 0.000 1.102 196 A HN 0.744 nan 8.150 nan 0.000 0.502 197 Y N -0.969 119.432 120.300 0.169 0.000 2.376 197 Y HA 0.515 5.065 4.550 -0.000 0.000 0.340 197 Y C 0.532 176.517 175.900 0.141 0.000 0.965 197 Y CA -0.984 57.192 58.100 0.127 0.000 1.078 197 Y CB 0.916 39.425 38.460 0.082 0.000 1.193 197 Y HN 0.855 nan 8.280 nan 0.000 0.452 198 Q N 2.221 122.157 119.800 0.227 0.000 3.159 198 Q HA 0.379 4.719 4.340 -0.000 0.000 0.197 198 Q C -1.141 174.967 176.000 0.179 0.000 1.171 198 Q CA 0.299 56.194 55.803 0.154 0.000 1.232 198 Q CB 0.354 29.149 28.738 0.096 0.000 1.363 198 Q HN 0.676 nan 8.270 nan 0.000 0.699 199 L N -1.094 120.200 121.223 0.119 0.000 2.359 199 L HA 0.559 4.899 4.340 -0.000 0.000 0.256 199 L C -0.521 176.385 176.870 0.060 0.000 1.026 199 L CA -1.360 53.542 54.840 0.102 0.000 0.828 199 L CB 1.542 43.671 42.059 0.116 0.000 1.406 199 L HN 0.724 nan 8.230 nan 0.000 0.413 200 Q N 1.119 120.944 119.800 0.042 0.000 2.185 200 Q HA 0.718 5.058 4.340 -0.000 0.000 0.225 200 Q C -1.456 174.562 176.000 0.030 0.000 0.983 200 Q CA -0.759 55.059 55.803 0.025 0.000 0.950 200 Q CB 1.856 30.600 28.738 0.010 0.000 1.176 200 Q HN 0.654 nan 8.270 nan 0.000 0.510 201 L N 0.146 121.383 121.223 0.023 0.000 2.304 201 L HA 0.395 4.735 4.340 -0.000 0.000 0.268 201 L C -0.809 176.074 176.870 0.023 0.000 1.010 201 L CA -0.884 53.972 54.840 0.026 0.000 0.813 201 L CB 1.984 44.057 42.059 0.023 0.000 1.315 201 L HN 0.891 nan 8.230 nan 0.000 0.445 202 Q N 1.042 120.858 119.800 0.026 0.000 3.853 202 Q HA 0.715 5.055 4.340 -0.000 0.000 0.220 202 Q C -0.819 175.194 176.000 0.022 0.000 0.826 202 Q CA -0.150 55.667 55.803 0.023 0.000 0.821 202 Q CB 1.413 30.168 28.738 0.028 0.000 1.546 202 Q HN 0.829 nan 8.270 nan 0.000 0.410 203 A N 0.000 122.831 122.820 0.018 0.000 2.254 203 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 203 A CA 0.000 52.046 52.037 0.015 0.000 0.836 203 A CB 0.000 19.009 19.000 0.016 0.000 0.831 203 A HN 0.000 nan 8.150 nan 0.000 0.486