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 2xl1_1_A DATA FIRST_RESID 10 DATA SEQUENCE SQDYLSDHLW RALNA 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 10 S HA 0.000 4.483 4.470 0.022 0.000 0.327 10 S C 0.000 174.658 174.600 0.097 0.000 1.055 10 S CA 0.000 58.218 58.200 0.029 0.000 1.107 10 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 11 Q N 2.336 122.181 119.800 0.076 0.000 2.167 11 Q HA -0.096 4.302 4.340 0.098 0.000 0.202 11 Q C 1.512 177.572 176.000 0.101 0.000 0.970 11 Q CA 2.542 58.395 55.803 0.085 0.000 0.855 11 Q CB -0.764 28.009 28.738 0.058 0.000 0.911 11 Q HN 0.320 8.622 8.270 0.053 0.000 0.438 12 D N -1.085 119.375 120.400 0.099 0.000 2.117 12 D HA -0.246 4.442 4.640 0.080 0.000 0.198 12 D C 1.811 178.185 176.300 0.123 0.000 0.982 12 D CA 3.192 57.251 54.000 0.097 0.000 0.828 12 D CB -0.194 40.655 40.800 0.082 0.000 0.967 12 D HN 0.454 8.857 8.370 0.088 0.020 0.464 13 Y N 1.155 121.457 120.300 0.002 0.000 2.145 13 Y HA -0.346 4.191 4.550 -0.022 0.000 0.286 13 Y C 1.317 177.193 175.900 -0.039 0.000 1.145 13 Y CA 2.831 60.901 58.100 -0.051 0.000 1.148 13 Y CB 0.104 38.484 38.460 -0.134 0.000 0.981 13 Y HN -0.475 7.940 8.280 0.225 0.000 0.507 14 L N -0.472 120.837 121.223 0.143 0.000 2.012 14 L HA -0.272 4.224 4.340 0.260 0.000 0.210 14 L C 2.541 179.555 176.870 0.240 0.000 1.073 14 L CA 2.719 57.693 54.840 0.223 0.000 0.748 14 L CB -1.067 41.124 42.059 0.220 0.000 0.891 14 L HN 0.215 8.585 8.230 0.233 0.000 0.431 15 S N -1.378 114.414 115.700 0.154 0.000 2.399 15 S HA -0.371 4.183 4.470 0.141 0.000 0.231 15 S C 2.080 176.806 174.600 0.210 0.000 1.022 15 S CA 4.217 62.506 58.200 0.148 0.000 0.983 15 S CB -0.343 62.921 63.200 0.107 0.000 0.803 15 S HN 0.016 8.405 8.310 0.132 0.000 0.480 16 D N 2.009 122.506 120.400 0.162 0.000 2.084 16 D HA -0.175 4.752 4.640 0.478 0.000 0.199 16 D C 1.680 178.029 176.300 0.082 0.000 0.981 16 D CA 3.043 57.172 54.000 0.214 0.000 0.841 16 D CB 0.287 41.104 40.800 0.029 0.000 0.997 16 D HN -0.513 7.765 8.370 0.087 0.144 0.454 17 H N -0.728 118.144 119.070 -0.330 0.000 2.457 17 H HA -0.123 4.197 4.556 -0.394 0.000 0.294 17 H C 2.483 177.646 175.328 -0.275 0.000 1.064 17 H CA 2.146 57.957 56.048 -0.394 0.000 1.330 17 H CB 0.233 29.658 29.762 -0.561 0.000 1.395 17 H HN 0.248 8.452 8.280 -0.126 0.000 0.541 18 L N 0.634 121.731 121.223 -0.209 0.000 2.027 18 L HA -0.287 3.803 4.340 -0.418 0.000 0.206 18 L C 1.274 178.081 176.870 -0.105 0.000 1.074 18 L CA 2.780 57.480 54.840 -0.232 0.000 0.745 18 L CB -0.715 41.307 42.059 -0.062 0.000 0.898 18 L HN -0.194 8.081 8.230 0.116 0.024 0.433 19 W N -1.848 119.410 121.300 -0.069 0.000 2.335 19 W HA -0.506 4.126 4.660 -0.046 0.000 0.311 19 W C 1.520 178.006 176.519 -0.054 0.000 1.213 19 W CA 2.836 60.151 57.345 -0.049 0.000 1.274 19 W CB -1.018 28.423 29.460 -0.030 0.000 1.148 19 W HN -0.635 7.660 8.180 0.193 0.000 0.498 20 R N 0.453 120.258 120.500 -1.158 0.000 2.115 20 R HA -0.362 2.917 4.340 -1.768 0.000 0.226 20 R C 2.276 178.223 176.300 -0.588 0.000 1.100 20 R CA 3.036 58.345 56.100 -1.318 0.000 0.980 20 R CB -0.136 29.370 30.300 -1.324 0.000 0.875 20 R HN -0.465 7.164 8.270 -1.068 0.000 0.445 21 A N -0.077 122.495 122.820 -0.413 0.000 2.015 21 A HA -0.185 3.984 4.320 -0.252 0.000 0.219 21 A C 1.473 178.943 177.584 -0.191 0.000 1.163 21 A CA 2.611 54.483 52.037 -0.275 0.000 0.646 21 A CB -0.564 18.263 19.000 -0.289 0.000 0.806 21 A HN 0.084 7.785 8.150 -0.430 0.191 0.448 22 L N -4.966 116.161 121.223 -0.159 0.000 2.249 22 L HA -0.055 4.240 4.340 -0.074 0.000 0.207 22 L C 1.725 178.561 176.870 -0.058 0.000 1.090 22 L CA 2.279 57.074 54.840 -0.076 0.000 0.802 22 L CB 0.104 42.153 42.059 -0.017 0.000 0.947 22 L HN -0.428 7.572 8.230 -0.183 0.121 0.453 23 N N -1.508 117.136 118.700 -0.092 0.000 2.395 23 N HA -0.045 4.704 4.740 0.016 0.000 0.175 23 N C -0.261 175.191 175.510 -0.096 0.000 1.029 23 N CA 1.365 54.388 53.050 -0.045 0.000 0.897 23 N CB 1.477 39.996 38.487 0.054 0.000 0.991 23 N HN -0.306 7.880 8.380 -0.172 0.090 0.441 24 A N 0.000 122.718 122.820 -0.171 0.000 2.254 24 A HA 0.000 4.264 4.320 -0.093 0.000 0.244 24 A CA 0.000 51.951 52.037 -0.143 0.000 0.836 24 A CB 0.000 18.892 19.000 -0.180 0.000 0.831 24 A HN 0.000 7.909 8.150 -0.231 0.103 0.486