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 2gcz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GccSHPAcNV NNPHIcG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.008 3.960 0.080 0.000 0.244 1 G C 0.000 174.962 174.900 0.103 0.000 0.946 1 G CA 0.000 45.143 45.100 0.072 0.000 0.502 2 c N -0.041 118.595 118.600 0.060 0.000 2.609 2 c HA 0.117 4.621 4.570 -0.110 0.000 0.305 2 c C 1.923 176.118 174.090 0.175 0.000 1.319 2 c CA 0.392 56.741 56.329 0.032 0.000 1.793 2 c CB -0.198 42.289 42.510 -0.038 0.000 2.260 2 c HN 0.257 8.513 8.230 0.043 0.000 0.535 3 c N 1.689 120.356 118.600 0.112 0.000 2.460 3 c HA 0.005 4.615 4.570 0.068 0.000 0.291 3 c C 0.268 174.409 174.090 0.086 0.000 1.493 3 c CA 1.363 57.741 56.329 0.082 0.000 1.748 3 c CB -1.059 41.475 42.510 0.041 0.000 1.656 3 c HN 0.179 8.455 8.230 0.076 0.000 0.576 4 S N -2.328 113.458 115.700 0.143 0.000 2.622 4 S HA -0.030 4.405 4.470 -0.057 0.000 0.236 4 S C -1.156 173.229 174.600 -0.357 0.000 0.956 4 S CA 0.198 58.362 58.200 -0.060 0.000 0.971 4 S CB -0.693 62.450 63.200 -0.095 0.000 0.782 4 S HN -0.017 8.362 8.310 0.279 0.098 0.468 5 H N 2.772 121.838 119.070 -0.007 0.000 2.689 5 H HA 0.384 4.937 4.556 -0.006 0.000 0.346 5 H C -2.144 173.179 175.328 -0.009 0.000 1.037 5 H CA -2.061 53.983 56.048 -0.007 0.000 1.234 5 H CB 0.876 30.634 29.762 -0.008 0.000 1.572 5 H HN -0.625 7.680 8.280 0.196 0.093 0.524 6 P HA -0.201 4.230 4.420 0.018 0.000 0.216 6 P C 0.240 177.565 177.300 0.041 0.000 1.150 6 P CA 2.267 65.386 63.100 0.032 0.000 0.843 6 P CB 0.450 32.159 31.700 0.015 0.000 0.787 7 A N -2.246 120.610 122.820 0.060 0.000 1.929 7 A HA -0.130 4.203 4.320 0.023 0.000 0.216 7 A C 2.104 179.704 177.584 0.028 0.000 1.176 7 A CA 2.397 54.456 52.037 0.037 0.000 0.628 7 A CB -0.869 18.152 19.000 0.035 0.000 0.816 7 A HN -0.056 8.129 8.150 0.087 0.017 0.444 8 c N -3.244 115.386 118.600 0.050 0.000 2.456 8 c HA -0.241 4.328 4.570 -0.002 0.000 0.279 8 c C 1.624 175.721 174.090 0.013 0.000 1.427 8 c CA 1.781 58.124 56.329 0.023 0.000 1.778 8 c CB -1.980 40.550 42.510 0.034 0.000 1.842 8 c HN 0.317 8.520 8.230 0.101 0.087 0.531 9 N N -0.852 117.861 118.700 0.022 0.000 2.463 9 N HA -0.047 4.856 4.740 -0.008 -0.167 0.181 9 N C 0.874 176.376 175.510 -0.014 0.000 1.078 9 N CA 1.766 54.817 53.050 0.002 0.000 0.902 9 N CB 0.347 38.840 38.487 0.010 0.000 0.970 9 N HN -0.336 7.905 8.380 0.039 0.162 0.451 10 V N -0.380 119.528 119.914 -0.009 0.000 2.302 10 V HA -0.345 3.767 4.120 -0.012 0.000 0.243 10 V C 0.910 176.986 176.094 -0.030 0.000 1.036 10 V CA 3.266 65.558 62.300 -0.014 0.000 1.020 10 V CB 0.075 31.895 31.823 -0.005 0.000 0.657 10 V HN -0.360 7.646 8.190 0.001 0.184 0.453 11 N N -3.718 114.963 118.700 -0.031 0.000 2.331 11 N HA -0.174 4.543 4.740 -0.038 0.000 0.180 11 N C 0.542 176.008 175.510 -0.073 0.000 1.019 11 N CA 1.249 54.274 53.050 -0.042 0.000 0.881 11 N CB 0.401 38.869 38.487 -0.032 0.000 0.972 11 N HN -0.681 7.686 8.380 -0.022 0.000 0.435 12 N N -0.097 118.556 118.700 -0.078 0.000 2.976 12 N HA 0.464 5.102 4.740 -0.170 0.000 0.255 12 N C -2.074 173.354 175.510 -0.136 0.000 1.312 12 N CA -2.192 50.786 53.050 -0.120 0.000 0.897 12 N CB 0.824 39.266 38.487 -0.075 0.000 1.184 12 N HN -0.577 7.742 8.380 -0.054 0.029 0.497 13 P HA 0.182 4.792 4.420 -0.061 -0.226 0.214 13 P C 0.364 177.610 177.300 -0.090 0.000 1.167 13 P CA 2.067 65.091 63.100 -0.126 0.000 0.882 13 P CB 0.716 32.361 31.700 -0.092 0.000 0.777 14 H N -5.544 113.530 119.070 0.006 0.000 2.575 14 H HA 0.071 4.630 4.556 0.006 0.000 0.267 14 H C 0.368 175.700 175.328 0.006 0.000 0.966 14 H CA 0.833 56.884 56.048 0.006 0.000 1.165 14 H CB -0.461 29.303 29.762 0.004 0.000 1.433 14 H HN 0.047 7.863 8.280 -0.774 0.000 0.544 15 I N -4.720 115.813 120.570 -0.061 0.000 3.081 15 I HA -0.008 4.220 4.170 0.098 0.000 0.274 15 I C -0.124 175.991 176.117 -0.003 0.000 1.178 15 I CA 0.154 61.462 61.300 0.014 0.000 1.460 15 I CB 0.663 38.646 38.000 -0.029 0.000 1.137 15 I HN -0.006 7.979 8.210 -0.290 0.052 0.443 16 c N 0.003 118.584 118.600 -0.032 0.000 3.730 16 c HA 0.381 4.952 4.570 0.001 0.000 0.397 16 c C 0.447 174.536 174.090 -0.002 0.000 1.468 16 c CA -0.847 55.475 56.329 -0.013 0.000 1.931 16 c CB 0.714 43.211 42.510 -0.023 0.000 2.773 16 c HN -0.250 7.934 8.230 -0.076 0.000 0.692 17 G N 0.000 108.795 108.800 -0.008 0.000 0.000 17 G HA2 0.000 nan 3.960 nan 0.000 0.000 17 G HA3 0.000 3.972 3.960 -0.001 -0.013 0.000 17 G CA 0.000 45.102 45.100 0.004 0.000 0.000 17 G HN 0.000 8.178 8.290 -0.023 0.098 0.000