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 2pqn_1_B DATA FIRST_RESID 145 DATA SEQUENCE ETSLFQGFKS YLPIAELAIE 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 145 E HA 0.000 nan 4.350 nan 0.000 0.291 145 E C 0.000 176.617 176.600 0.028 0.000 1.382 145 E CA 0.000 56.413 56.400 0.021 0.000 0.976 145 E CB 0.000 29.712 29.700 0.020 0.000 0.812 146 T N 0.436 115.006 114.554 0.028 0.000 2.908 146 T HA 0.240 4.596 4.350 0.010 0.000 0.301 146 T C 0.481 175.208 174.700 0.046 0.000 1.019 146 T CA 0.372 62.492 62.100 0.034 0.000 1.152 146 T CB 0.035 68.918 68.868 0.025 0.000 0.966 146 T HN 0.531 nan 8.240 nan 0.000 0.540 147 S N 4.880 120.619 115.700 0.064 0.000 2.584 147 S HA 0.180 4.656 4.470 0.010 0.000 0.270 147 S C 1.692 176.354 174.600 0.102 0.000 1.346 147 S CA -0.814 57.440 58.200 0.090 0.000 1.018 147 S CB 0.403 63.684 63.200 0.135 0.000 0.899 147 S HN 0.740 nan 8.310 nan 0.000 0.542 148 L N 0.654 121.943 121.223 0.110 0.000 2.043 148 L HA -0.084 4.262 4.340 0.010 0.000 0.212 148 L C 2.390 179.386 176.870 0.208 0.000 1.075 148 L CA 1.841 56.757 54.840 0.125 0.000 0.752 148 L CB -0.699 41.418 42.059 0.096 0.000 0.891 148 L HN 0.792 nan 8.230 nan 0.000 0.432 149 F N 0.874 120.866 119.950 0.069 0.000 2.134 149 F HA -0.234 4.297 4.527 0.008 0.000 0.299 149 F C 2.576 178.486 175.800 0.183 0.000 1.097 149 F CA 1.582 59.650 58.000 0.112 0.000 1.264 149 F CB -0.380 38.652 39.000 0.054 0.000 1.001 149 F HN 0.090 nan 8.300 nan 0.000 0.479 150 Q N -0.239 119.569 119.800 0.013 0.000 2.084 150 Q HA -0.114 4.232 4.340 0.010 0.000 0.202 150 Q C 2.552 178.520 176.000 -0.054 0.000 0.978 150 Q CA 1.391 57.136 55.803 -0.097 0.000 0.844 150 Q CB -0.915 27.817 28.738 -0.010 0.000 0.898 150 Q HN 0.562 nan 8.270 nan 0.000 0.426 151 G N 0.491 109.310 108.800 0.032 0.000 2.432 151 G HA2 -0.274 3.692 3.960 0.010 0.000 0.219 151 G HA3 -0.274 3.692 3.960 0.010 0.000 0.219 151 G C 1.191 176.140 174.900 0.081 0.000 1.135 151 G CA 0.546 45.676 45.100 0.050 0.000 0.767 151 G HN 0.361 nan 8.290 nan 0.000 0.550 152 F N 1.663 121.593 119.950 -0.034 0.000 2.113 152 F HA 0.065 4.595 4.527 0.006 0.000 0.297 152 F C 2.507 178.281 175.800 -0.044 0.000 1.103 152 F CA 1.521 59.521 58.000 0.000 0.000 1.248 152 F CB 0.049 39.078 39.000 0.048 0.000 0.999 152 F HN -0.094 nan 8.300 nan 0.000 0.475 153 K N 0.515 120.769 120.400 -0.243 0.000 2.147 153 K HA -0.094 4.232 4.320 0.010 0.000 0.205 153 K C 2.226 178.661 176.600 -0.275 0.000 1.049 153 K CA 1.302 57.367 56.287 -0.370 0.000 0.936 153 K CB -0.785 31.478 32.500 -0.394 0.000 0.722 153 K HN 0.302 nan 8.250 nan 0.000 0.446 154 S N 0.669 116.264 115.700 -0.175 0.000 2.368 154 S HA -0.153 4.323 4.470 0.010 0.000 0.224 154 S C 1.796 176.322 174.600 -0.123 0.000 1.029 154 S CA 0.939 59.068 58.200 -0.118 0.000 0.988 154 S CB -0.390 62.777 63.200 -0.056 0.000 0.838 154 S HN 0.359 nan 8.310 nan 0.000 0.462 155 Y N 1.945 122.111 120.300 -0.223 0.000 2.114 155 Y HA -0.051 4.503 4.550 0.007 0.000 0.284 155 Y C 1.986 177.761 175.900 -0.208 0.000 1.143 155 Y CA 1.333 59.322 58.100 -0.186 0.000 1.135 155 Y CB -0.409 37.958 38.460 -0.154 0.000 0.980 155 Y HN 0.125 nan 8.280 nan 0.000 0.499 156 L N -0.170 120.861 121.223 -0.321 0.000 2.072 156 L HA -0.102 4.244 4.340 0.010 0.000 0.205 156 L C -0.604 176.091 176.870 -0.292 0.000 1.079 156 L CA 0.991 55.635 54.840 -0.327 0.000 0.752 156 L CB -1.377 40.520 42.059 -0.271 0.000 0.906 156 L HN 0.211 nan 8.230 nan 0.000 0.436 157 P HA -0.186 nan 4.420 nan 0.000 0.216 157 P C 1.650 178.834 177.300 -0.193 0.000 1.150 157 P CA 1.297 64.289 63.100 -0.180 0.000 0.837 157 P CB 0.061 31.675 31.700 -0.144 0.000 0.786 158 I N -0.527 119.895 120.570 -0.246 0.000 2.286 158 I HA -0.104 4.072 4.170 0.010 0.000 0.245 158 I C 2.253 178.203 176.117 -0.278 0.000 1.104 158 I CA 1.157 62.318 61.300 -0.231 0.000 1.397 158 I CB -1.973 35.898 38.000 -0.216 0.000 1.072 158 I HN -0.106 nan 8.210 nan 0.000 0.417 159 A N 0.752 123.298 122.820 -0.456 0.000 1.908 159 A HA -0.221 4.105 4.320 0.010 0.000 0.218 159 A C 2.218 179.670 177.584 -0.219 0.000 1.181 159 A CA 1.715 53.502 52.037 -0.417 0.000 0.627 159 A CB -0.689 17.901 19.000 -0.683 0.000 0.818 159 A HN 0.500 nan 8.150 nan 0.000 0.445 160 E N -0.885 119.201 120.200 -0.190 0.000 2.204 160 E HA -0.133 4.223 4.350 0.010 0.000 0.194 160 E C 1.846 178.391 176.600 -0.093 0.000 0.989 160 E CA 0.906 57.238 56.400 -0.113 0.000 0.824 160 E CB -0.197 29.446 29.700 -0.096 0.000 0.756 160 E HN 0.537 nan 8.360 nan 0.000 0.477 161 L N 0.817 121.976 121.223 -0.108 0.000 2.093 161 L HA -0.056 4.290 4.340 0.010 0.000 0.208 161 L C 2.145 178.972 176.870 -0.071 0.000 1.085 161 L CA 1.720 56.510 54.840 -0.083 0.000 0.755 161 L CB -0.377 41.628 42.059 -0.089 0.000 0.904 161 L HN 0.011 nan 8.230 nan 0.000 0.435 162 A N -0.570 122.199 122.820 -0.085 0.000 2.172 162 A HA 0.050 4.376 4.320 0.010 0.000 0.216 162 A C 1.240 178.795 177.584 -0.048 0.000 1.154 162 A CA 0.371 52.368 52.037 -0.066 0.000 0.701 162 A CB -0.988 17.966 19.000 -0.075 0.000 0.789 162 A HN 0.426 nan 8.150 nan 0.000 0.465 163 I N 0.133 120.675 120.570 -0.048 0.000 2.588 163 I HA 0.244 4.420 4.170 0.010 0.000 0.283 163 I C 0.490 176.592 176.117 -0.025 0.000 1.119 163 I CA 0.106 61.387 61.300 -0.032 0.000 1.419 163 I CB 0.838 38.820 38.000 -0.030 0.000 1.394 163 I HN 0.391 nan 8.210 nan 0.000 0.562 164 E N 0.000 120.189 120.200 -0.018 0.000 0.000 164 E HA 0.000 4.356 4.350 0.010 0.000 0.000 164 E CA 0.000 56.392 56.400 -0.014 0.000 0.000 164 E CB 0.000 29.692 29.700 -0.013 0.000 0.000 164 E HN 0.000 nan 8.360 nan 0.000 0.000