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 1lxf_1_I DATA FIRST_RESID 147 DATA SEQUENCE RISADAMMQA LLGARAK 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 147 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 147 R C 0.000 176.300 176.300 -0.000 0.000 0.893 147 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 147 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 148 I N 3.150 123.720 120.570 -0.000 0.000 2.349 148 I HA -0.024 4.146 4.170 -0.000 0.000 0.302 148 I C 0.287 176.404 176.117 -0.000 0.000 1.180 148 I CA -0.467 60.833 61.300 -0.000 0.000 1.405 148 I CB -1.170 36.830 38.000 -0.000 0.000 1.474 148 I HN 0.121 8.331 8.210 -0.000 0.000 0.632 149 S N 5.994 121.694 115.700 -0.000 0.000 2.389 149 S HA -0.351 4.119 4.470 -0.000 0.000 0.231 149 S C 0.904 175.504 174.600 -0.000 0.000 1.052 149 S CA 2.547 60.747 58.200 -0.000 0.000 1.053 149 S CB 0.488 63.688 63.200 -0.000 0.000 0.886 149 S HN 0.182 8.492 8.310 -0.000 0.000 0.456 150 A N -2.062 120.758 122.820 -0.000 0.000 1.710 150 A HA -0.362 3.958 4.320 -0.000 0.000 0.225 150 A C 1.115 178.699 177.584 -0.000 0.000 0.527 150 A CA 1.925 53.962 52.037 -0.000 0.000 1.123 150 A CB -1.705 17.295 19.000 -0.000 0.000 1.445 150 A HN 0.237 8.377 8.150 -0.000 0.011 0.714 151 D N 0.562 120.962 120.400 -0.000 0.000 2.149 151 D HA -0.301 4.339 4.640 -0.000 0.000 0.194 151 D C 1.310 177.610 176.300 -0.000 0.000 1.001 151 D CA 2.766 56.766 54.000 -0.000 0.000 0.849 151 D CB -0.966 39.834 40.800 -0.000 0.000 0.939 151 D HN -0.072 8.202 8.370 -0.000 0.096 0.449 152 A N -1.535 121.285 122.820 -0.000 0.000 1.948 152 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 152 A C 2.174 179.758 177.584 -0.000 0.000 1.177 152 A CA 2.651 54.688 52.037 -0.000 0.000 0.636 152 A CB -0.771 18.229 19.000 -0.000 0.000 0.815 152 A HN 0.015 8.154 8.150 -0.000 0.011 0.449 153 M N -2.332 117.268 119.600 -0.000 0.000 2.086 153 M HA -0.392 4.088 4.480 -0.000 0.000 0.261 153 M C 2.438 178.738 176.300 -0.000 0.000 1.067 153 M CA 3.076 58.376 55.300 -0.000 0.000 1.116 153 M CB -0.634 31.966 32.600 -0.000 0.000 1.348 153 M HN -0.151 8.011 8.290 -0.000 0.128 0.407 154 M N -5.407 114.193 119.600 -0.000 0.000 2.252 154 M HA -0.373 4.107 4.480 -0.000 0.000 0.257 154 M C 1.012 177.312 176.300 -0.000 0.000 1.077 154 M CA 3.167 58.467 55.300 -0.000 0.000 1.066 154 M CB -0.998 31.602 32.600 -0.000 0.000 1.380 154 M HN -0.507 7.712 8.290 -0.000 0.070 0.412 155 Q N -4.296 115.504 119.800 -0.000 0.000 2.046 155 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 155 Q C 2.155 178.155 176.000 -0.000 0.000 0.975 155 Q CA 2.139 57.942 55.803 -0.000 0.000 0.836 155 Q CB 0.366 29.104 28.738 -0.000 0.000 0.896 155 Q HN -0.566 7.549 8.270 -0.000 0.155 0.428 156 A N -2.292 120.528 122.820 -0.000 0.000 2.168 156 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 156 A C 0.333 177.917 177.584 -0.000 0.000 1.152 156 A CA 1.828 53.865 52.037 -0.000 0.000 0.716 156 A CB -0.158 18.842 19.000 -0.000 0.000 0.794 156 A HN -0.017 8.043 8.150 -0.000 0.090 0.465 157 L N -7.072 114.151 121.223 -0.000 0.000 3.096 157 L HA 0.367 4.707 4.340 -0.000 0.000 0.272 157 L C -0.590 176.280 176.870 -0.000 0.000 1.311 157 L CA -1.101 53.739 54.840 -0.000 0.000 0.943 157 L CB -0.800 41.259 42.059 -0.000 0.000 1.348 157 L HN -0.794 7.238 8.230 -0.000 0.199 0.562 158 L N 1.369 122.592 121.223 -0.000 0.000 2.679 158 L HA 0.213 4.553 4.340 -0.000 0.000 0.238 158 L C 0.112 176.982 176.870 -0.000 0.000 1.330 158 L CA -0.434 54.406 54.840 -0.000 0.000 0.935 158 L CB -0.693 41.366 42.059 -0.000 0.000 1.243 158 L HN -0.525 7.644 8.230 -0.000 0.061 0.484 159 G N 0.937 109.737 108.800 -0.000 0.000 2.397 159 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.211 159 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.211 159 G C -0.220 174.680 174.900 -0.000 0.000 1.077 159 G CA -0.255 44.845 45.100 -0.000 0.000 0.649 159 G HN 0.128 8.418 8.290 -0.000 0.000 0.511 160 A N -0.127 122.693 122.820 -0.000 0.000 2.744 160 A HA -0.431 3.889 4.320 -0.000 0.000 0.300 160 A C -0.619 176.965 177.584 -0.000 0.000 1.512 160 A CA 0.743 52.780 52.037 -0.000 0.000 0.851 160 A CB -0.877 18.123 19.000 -0.000 0.000 0.987 160 A HN 0.127 8.195 8.150 -0.000 0.081 0.507 161 R N -5.033 115.467 120.500 -0.000 0.000 3.184 161 R HA -0.362 3.978 4.340 -0.000 0.000 0.257 161 R C -0.259 176.041 176.300 -0.000 0.000 0.999 161 R CA 0.032 56.132 56.100 -0.000 0.000 0.670 161 R CB -1.308 28.992 30.300 -0.000 0.000 1.197 161 R HN 0.060 8.300 8.270 -0.000 0.030 0.419 162 A N -1.303 121.517 122.820 -0.000 0.000 2.021 162 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 162 A C 0.403 177.987 177.584 -0.000 0.000 1.163 162 A CA 0.735 52.772 52.037 -0.000 0.000 0.676 162 A CB 0.329 19.329 19.000 -0.000 0.000 0.818 162 A HN 0.094 8.244 8.150 -0.000 0.000 0.453 163 K N 0.000 120.400 120.400 -0.000 0.000 0.000 163 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 163 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 163 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 163 K HN 0.000 8.250 8.250 -0.000 0.000 0.000