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 3i1h_1_B DATA FIRST_RESID 72 DATA SEQUENCE GQVGRQLAII GDDINR 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 72 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 72 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 72 G C 0.000 174.900 174.900 -0.000 0.000 0.946 72 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 73 Q N -0.786 119.014 119.800 -0.000 0.000 1.640 73 Q HA -0.291 4.049 4.340 -0.000 0.000 0.401 73 Q C 2.160 178.160 176.000 -0.000 0.000 0.902 73 Q CA 1.916 57.719 55.803 -0.000 0.000 0.738 73 Q CB -1.550 27.188 28.738 -0.000 0.000 4.166 73 Q HN 0.604 8.874 8.270 -0.000 0.000 0.686 74 V N 0.426 120.340 119.914 -0.000 0.000 2.287 74 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 74 V C 2.210 178.304 176.094 -0.000 0.000 1.053 74 V CA 3.011 65.311 62.300 -0.000 0.000 1.027 74 V CB -1.484 30.339 31.823 -0.000 0.000 0.646 74 V HN 0.826 9.016 8.190 -0.000 0.000 0.447 75 G N 0.608 109.408 108.800 -0.000 0.000 2.553 75 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 75 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 75 G C 1.673 176.573 174.900 -0.000 0.000 1.195 75 G CA 1.004 46.104 45.100 -0.000 0.000 0.779 75 G HN 0.365 8.655 8.290 -0.000 0.000 0.577 76 R N 0.090 120.590 120.500 -0.000 0.000 2.096 76 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 76 R C 2.682 178.982 176.300 -0.000 0.000 1.127 76 R CA 0.914 57.014 56.100 -0.000 0.000 0.968 76 R CB -0.829 29.471 30.300 -0.000 0.000 0.861 76 R HN 0.375 8.645 8.270 -0.000 0.000 0.440 77 Q N 0.622 120.422 119.800 -0.000 0.000 2.084 77 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 77 Q C 2.346 178.346 176.000 -0.000 0.000 0.978 77 Q CA 1.080 56.883 55.803 -0.000 0.000 0.844 77 Q CB -0.283 28.456 28.738 -0.000 0.000 0.898 77 Q HN 0.360 8.630 8.270 -0.000 0.000 0.426 78 L N -0.179 121.044 121.223 -0.000 0.000 2.093 78 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 78 L C 2.385 179.255 176.870 -0.000 0.000 1.085 78 L CA 0.953 55.793 54.840 -0.000 0.000 0.755 78 L CB -0.643 41.416 42.059 -0.000 0.000 0.904 78 L HN 0.110 8.340 8.230 -0.000 0.000 0.435 79 A N 0.584 123.404 122.820 -0.000 0.000 1.858 79 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 79 A C 2.219 179.803 177.584 -0.000 0.000 1.190 79 A CA 1.509 53.546 52.037 -0.000 0.000 0.617 79 A CB -0.666 18.334 19.000 -0.000 0.000 0.827 79 A HN 0.299 8.449 8.150 -0.000 0.000 0.443 80 I N -0.236 120.334 120.570 -0.000 0.000 2.151 80 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 80 I C 2.343 178.460 176.117 -0.000 0.000 1.080 80 I CA 1.690 62.990 61.300 -0.000 0.000 1.339 80 I CB -0.318 37.682 38.000 -0.000 0.000 1.039 80 I HN 0.340 8.550 8.210 -0.000 0.000 0.409 81 I N 0.272 120.842 120.570 -0.000 0.000 2.252 81 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 81 I C 2.659 178.776 176.117 -0.000 0.000 1.102 81 I CA 1.447 62.747 61.300 -0.000 0.000 1.385 81 I CB -0.926 37.074 38.000 -0.000 0.000 1.064 81 I HN 0.270 8.480 8.210 -0.000 0.000 0.414 82 G N 0.727 109.527 108.800 -0.000 0.000 2.446 82 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 82 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 82 G C 1.253 176.153 174.900 -0.000 0.000 1.168 82 G CA 0.994 46.094 45.100 -0.000 0.000 0.771 82 G HN 0.289 8.579 8.290 -0.000 0.000 0.551 83 D N 0.299 120.699 120.400 -0.000 0.000 2.219 83 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 83 D C 1.955 178.255 176.300 -0.000 0.000 0.970 83 D CA 0.950 54.950 54.000 -0.000 0.000 0.851 83 D CB -0.217 40.583 40.800 -0.000 0.000 0.943 83 D HN 0.239 8.609 8.370 -0.000 0.000 0.488 84 D N 0.611 121.011 120.400 -0.000 0.000 2.084 84 D HA -0.104 4.536 4.640 -0.000 0.000 0.194 84 D C 2.121 178.421 176.300 -0.000 0.000 0.990 84 D CA 0.774 54.774 54.000 -0.000 0.000 0.826 84 D CB -0.067 40.733 40.800 -0.000 0.000 0.971 84 D HN 0.355 8.725 8.370 -0.000 0.000 0.453 85 I N -2.003 118.567 120.570 -0.000 0.000 3.111 85 I HA 0.003 4.173 4.170 -0.000 0.000 0.272 85 I C 1.761 177.878 176.117 -0.000 0.000 1.268 85 I CA 0.679 61.978 61.300 -0.000 0.000 1.467 85 I CB -0.330 37.670 38.000 -0.000 0.000 1.087 85 I HN 0.000 8.210 8.210 -0.000 0.000 0.467 86 N N 1.421 120.121 118.700 -0.000 0.000 2.207 86 N HA -0.077 4.663 4.740 -0.000 0.000 0.182 86 N C 0.962 176.472 175.510 -0.000 0.000 1.020 86 N CA 0.238 53.288 53.050 -0.000 0.000 0.858 86 N CB 0.291 38.778 38.487 -0.000 0.000 0.991 86 N HN 0.253 8.633 8.380 -0.000 0.000 0.427 87 R N 0.000 120.500 120.500 -0.000 0.000 2.786 87 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 87 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 87 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 87 R HN 0.000 8.270 8.270 -0.000 0.000 0.535