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 3n95_1_F DATA FIRST_RESID 26 DATA SEQUENCE AAREQATTNA RILARV 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 26 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 26 A C 0.000 177.584 177.584 -0.000 0.000 1.274 26 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 26 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 27 A N 0.955 123.775 122.820 -0.000 0.000 1.845 27 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 27 A C 2.071 179.655 177.584 -0.000 0.000 1.195 27 A CA 1.843 53.880 52.037 -0.000 0.000 0.616 27 A CB -0.523 18.477 19.000 -0.000 0.000 0.832 27 A HN 0.475 8.625 8.150 -0.000 0.000 0.443 28 R N -0.240 120.260 120.500 -0.000 0.000 2.119 28 R HA -0.073 4.267 4.340 -0.000 0.000 0.222 28 R C 2.200 178.500 176.300 -0.000 0.000 1.088 28 R CA 1.307 57.407 56.100 -0.000 0.000 0.984 28 R CB -0.223 30.077 30.300 -0.000 0.000 0.884 28 R HN 0.894 9.164 8.270 -0.000 0.000 0.447 29 E N 0.308 120.508 120.200 -0.000 0.000 2.170 29 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 29 E C 1.815 178.415 176.600 -0.000 0.000 0.981 29 E CA 0.603 57.003 56.400 -0.000 0.000 0.830 29 E CB -0.070 29.630 29.700 -0.000 0.000 0.775 29 E HN 0.060 8.420 8.360 -0.000 0.000 0.470 30 Q N 1.275 121.075 119.800 -0.000 0.000 2.224 30 Q HA 0.002 4.342 4.340 -0.000 0.000 0.203 30 Q C 1.957 177.957 176.000 -0.000 0.000 0.970 30 Q CA 1.632 57.435 55.803 -0.000 0.000 0.865 30 Q CB -0.230 28.508 28.738 -0.000 0.000 0.922 30 Q HN 0.405 8.675 8.270 -0.000 0.000 0.445 31 A N -1.230 121.590 122.820 -0.000 0.000 2.016 31 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 31 A C 2.129 179.713 177.584 -0.000 0.000 1.162 31 A CA 1.467 53.504 52.037 -0.000 0.000 0.662 31 A CB -0.515 18.485 19.000 -0.000 0.000 0.812 31 A HN 0.409 8.559 8.150 -0.000 0.000 0.450 32 T N 0.103 114.657 114.554 -0.000 0.000 2.701 32 T HA -0.109 4.241 4.350 -0.000 0.000 0.263 32 T C 2.056 176.756 174.700 -0.000 0.000 1.040 32 T CA 1.988 64.088 62.100 -0.000 0.000 1.147 32 T CB -0.553 68.315 68.868 -0.000 0.000 0.865 32 T HN 0.557 8.797 8.240 -0.000 0.000 0.426 33 T N 2.562 117.116 114.554 -0.000 0.000 2.720 33 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 33 T C 1.957 176.657 174.700 -0.000 0.000 1.037 33 T CA 1.244 63.344 62.100 -0.000 0.000 1.144 33 T CB -0.424 68.444 68.868 -0.000 0.000 0.864 33 T HN 0.263 8.503 8.240 -0.000 0.000 0.444 34 N N 1.303 120.003 118.700 -0.000 0.000 2.188 34 N HA 0.084 4.824 4.740 -0.000 0.000 0.184 34 N C 2.052 177.562 175.510 -0.000 0.000 1.018 34 N CA 1.148 54.198 53.050 -0.000 0.000 0.858 34 N CB -0.602 37.885 38.487 -0.000 0.000 0.989 34 N HN 0.458 8.838 8.380 -0.000 0.000 0.426 35 A N 0.854 123.674 122.820 -0.000 0.000 1.930 35 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 35 A C 2.236 179.820 177.584 -0.000 0.000 1.175 35 A CA 1.165 53.202 52.037 -0.000 0.000 0.627 35 A CB -0.362 18.638 19.000 -0.000 0.000 0.815 35 A HN 0.167 8.317 8.150 -0.000 0.000 0.443 36 R N -0.352 120.148 120.500 -0.000 0.000 2.073 36 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 36 R C 1.971 178.271 176.300 -0.000 0.000 1.134 36 R CA 1.829 57.929 56.100 -0.000 0.000 0.952 36 R CB -0.502 29.798 30.300 -0.000 0.000 0.850 36 R HN 0.611 8.881 8.270 -0.000 0.000 0.433 37 I N 0.571 121.141 120.570 -0.000 0.000 2.208 37 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 37 I C 1.993 178.110 176.117 -0.000 0.000 1.097 37 I CA 1.340 62.640 61.300 -0.000 0.000 1.363 37 I CB -0.295 37.705 38.000 -0.000 0.000 1.051 37 I HN 0.172 8.382 8.210 -0.000 0.000 0.413 38 L N 0.316 121.539 121.223 -0.000 0.000 2.291 38 L HA -0.118 4.222 4.340 -0.000 0.000 0.214 38 L C 2.759 179.629 176.870 -0.000 0.000 1.120 38 L CA 0.813 55.653 54.840 -0.000 0.000 0.799 38 L CB -0.653 41.406 42.059 -0.000 0.000 0.925 38 L HN 0.247 8.477 8.230 -0.000 0.000 0.446 39 A N 0.358 123.178 122.820 -0.000 0.000 1.854 39 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 39 A C 2.397 179.981 177.584 -0.000 0.000 1.192 39 A CA 1.059 53.096 52.037 -0.000 0.000 0.611 39 A CB -0.373 18.627 19.000 -0.000 0.000 0.832 39 A HN 0.240 8.390 8.150 -0.000 0.000 0.442 40 R N -0.547 119.953 120.500 -0.000 0.000 2.096 40 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 40 R C 0.691 176.991 176.300 -0.000 0.000 1.127 40 R CA 0.901 57.001 56.100 -0.000 0.000 0.968 40 R CB -0.443 29.857 30.300 -0.000 0.000 0.861 40 R HN 0.395 8.665 8.270 -0.000 0.000 0.440 41 V N 0.000 119.914 119.914 -0.000 0.000 2.409 41 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 41 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 41 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 41 V HN 0.000 8.190 8.190 -0.000 0.000 0.556