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 3oi0_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRKK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.817 174.900 -0.138 0.000 0.946 2 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 3 K N 0.253 120.517 120.400 -0.227 0.000 2.569 3 K HA 0.179 4.499 4.320 0.000 0.000 0.193 3 K C 1.606 177.963 176.600 -0.405 0.000 1.026 3 K CA 0.672 56.775 56.287 -0.307 0.000 1.093 3 K CB 0.306 32.482 32.500 -0.539 0.000 0.849 3 K HN 0.431 nan 8.250 nan 0.000 0.509 4 G N 0.124 108.760 108.800 -0.272 0.000 2.848 4 G HA2 -0.083 3.877 3.960 0.000 0.000 0.213 4 G HA3 -0.083 3.877 3.960 0.000 0.000 0.213 4 G C -0.089 174.788 174.900 -0.039 0.000 1.101 4 G CA -0.260 44.734 45.100 -0.177 0.000 0.778 4 G HN 0.128 nan 8.290 nan 0.000 0.536 5 D N 0.775 121.142 120.400 -0.056 0.000 2.371 5 D HA 0.170 4.810 4.640 0.000 0.000 0.256 5 D C 1.354 177.639 176.300 -0.026 0.000 1.193 5 D CA -0.218 53.753 54.000 -0.049 0.000 0.881 5 D CB 0.922 41.677 40.800 -0.075 0.000 1.143 5 D HN 0.129 nan 8.370 nan 0.000 0.473 6 R N 2.689 123.176 120.500 -0.022 0.000 2.189 6 R HA 0.008 4.348 4.340 0.000 0.000 0.218 6 R C 0.827 177.083 176.300 -0.073 0.000 1.074 6 R CA 0.631 56.727 56.100 -0.006 0.000 0.991 6 R CB 0.275 30.581 30.300 0.012 0.000 0.883 6 R HN 0.254 nan 8.270 nan 0.000 0.457 7 R N 1.459 121.839 120.500 -0.199 0.000 3.351 7 R HA 0.086 4.426 4.340 0.000 0.000 0.296 7 R C -0.147 175.849 176.300 -0.507 0.000 1.427 7 R CA 0.111 55.892 56.100 -0.531 0.000 1.257 7 R CB 0.286 30.212 30.300 -0.624 0.000 1.378 7 R HN 0.140 nan 8.270 nan 0.000 0.610 8 T N -3.910 110.538 114.554 -0.178 0.000 2.778 8 T HA 0.278 4.628 4.350 0.000 0.000 0.293 8 T C 0.509 175.242 174.700 0.054 0.000 1.144 8 T CA -1.061 61.010 62.100 -0.050 0.000 1.010 8 T CB 2.113 70.952 68.868 -0.048 0.000 1.325 8 T HN 0.040 nan 8.240 nan 0.000 0.515 9 R N -0.109 120.431 120.500 0.066 0.000 2.161 9 R HA 0.294 4.634 4.340 0.000 0.000 0.213 9 R C 2.220 178.552 176.300 0.054 0.000 1.055 9 R CA 1.153 57.298 56.100 0.075 0.000 0.996 9 R CB -0.272 30.071 30.300 0.072 0.000 0.901 9 R HN 0.670 nan 8.270 nan 0.000 0.456 10 R N -1.332 119.193 120.500 0.041 0.000 2.090 10 R HA 0.171 4.511 4.340 0.000 0.000 0.219 10 R C 2.123 178.472 176.300 0.082 0.000 1.100 10 R CA 0.996 57.124 56.100 0.047 0.000 0.991 10 R CB -0.384 29.925 30.300 0.016 0.000 0.893 10 R HN 0.350 nan 8.270 nan 0.000 0.443 11 G N 0.914 109.750 108.800 0.059 0.000 2.535 11 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 11 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 11 G C 1.412 176.394 174.900 0.138 0.000 1.122 11 G CA 0.692 45.855 45.100 0.105 0.000 0.769 11 G HN 0.106 nan 8.290 nan 0.000 0.549 12 K N -0.087 120.362 120.400 0.083 0.000 2.202 12 K HA 0.329 4.649 4.320 0.000 0.000 0.201 12 K C 2.320 178.909 176.600 -0.019 0.000 1.051 12 K CA 0.112 56.421 56.287 0.037 0.000 0.977 12 K CB -0.152 32.373 32.500 0.041 0.000 0.792 12 K HN 0.302 nan 8.250 nan 0.000 0.469 13 I N -0.829 119.751 120.570 0.017 0.000 2.163 13 I HA -0.241 3.929 4.170 0.000 0.000 0.240 13 I C 1.960 178.099 176.117 0.036 0.000 1.081 13 I CA 1.248 62.543 61.300 -0.008 0.000 1.353 13 I CB -0.298 37.722 38.000 0.033 0.000 1.054 13 I HN 0.304 nan 8.210 nan 0.000 0.407 14 W N 2.130 123.394 121.300 -0.061 0.000 2.363 14 W HA -0.202 4.458 4.660 0.000 0.000 0.296 14 W C 2.529 179.016 176.519 -0.052 0.000 1.212 14 W CA 1.325 58.641 57.345 -0.049 0.000 1.260 14 W CB -0.164 29.274 29.460 -0.036 0.000 1.131 14 W HN -0.098 nan 8.180 nan 0.000 0.530 15 R N -0.422 120.003 120.500 -0.125 0.000 2.299 15 R HA 0.140 4.480 4.340 0.000 0.000 0.197 15 R C 2.034 178.169 176.300 -0.274 0.000 0.971 15 R CA 1.086 56.986 56.100 -0.334 0.000 1.030 15 R CB -0.392 29.856 30.300 -0.086 0.000 0.932 15 R HN 0.347 nan 8.270 nan 0.000 0.477 16 G N -0.201 108.465 108.800 -0.224 0.000 2.550 16 G HA2 -0.403 3.557 3.960 0.000 0.000 0.233 16 G HA3 -0.403 3.557 3.960 0.000 0.000 0.233 16 G C 0.465 175.183 174.900 -0.304 0.000 1.170 16 G CA 0.633 45.593 45.100 -0.233 0.000 0.693 16 G HN 0.528 nan 8.290 nan 0.000 0.512 17 T N -0.671 113.753 114.554 -0.216 0.000 2.748 17 T HA 0.563 4.913 4.350 0.000 0.000 0.304 17 T C 0.253 174.808 174.700 -0.241 0.000 1.041 17 T CA 0.209 62.211 62.100 -0.164 0.000 1.033 17 T CB 1.299 70.142 68.868 -0.041 0.000 0.995 17 T HN 0.472 nan 8.240 nan 0.000 0.536 18 Y N -0.691 119.621 120.300 0.020 0.000 2.568 18 Y HA 0.720 5.270 4.550 0.000 0.000 0.327 18 Y C 1.091 177.016 175.900 0.042 0.000 1.163 18 Y CA -0.150 57.969 58.100 0.032 0.000 1.219 18 Y CB 2.038 40.511 38.460 0.021 0.000 1.308 18 Y HN 1.173 nan 8.280 nan 0.000 0.503 19 G N 0.024 108.963 108.800 0.231 0.000 2.529 19 G HA2 0.105 4.065 3.960 0.000 0.000 0.238 19 G HA3 0.105 4.065 3.960 0.000 0.000 0.238 19 G C -0.128 174.839 174.900 0.112 0.000 1.207 19 G CA -0.437 44.755 45.100 0.154 0.000 0.928 19 G HN 0.495 nan 8.290 nan 0.000 0.495 20 K N -0.883 119.568 120.400 0.086 0.000 2.062 20 K HA 0.059 4.379 4.320 0.000 0.000 0.205 20 K C 0.951 177.479 176.600 -0.121 0.000 1.051 20 K CA 1.125 57.374 56.287 -0.063 0.000 0.941 20 K CB -0.213 32.177 32.500 -0.182 0.000 0.719 20 K HN 0.383 nan 8.250 nan 0.000 0.440 21 Y N 0.729 121.058 120.300 0.049 0.000 2.627 21 Y HA 0.245 4.795 4.550 0.000 0.000 0.339 21 Y C 0.226 176.161 175.900 0.060 0.000 1.137 21 Y CA -0.060 58.068 58.100 0.046 0.000 1.361 21 Y CB 0.390 38.871 38.460 0.036 0.000 1.180 21 Y HN 0.031 nan 8.280 nan 0.000 0.512 22 R N 0.230 120.833 120.500 0.171 0.000 2.447 22 R HA 0.124 4.464 4.340 0.000 0.000 0.153 22 R C -3.353 173.088 176.300 0.236 0.000 1.142 22 R CA -0.924 55.287 56.100 0.184 0.000 0.926 22 R CB 0.211 30.612 30.300 0.168 0.000 1.295 22 R HN 0.077 nan 8.270 nan 0.000 0.683 23 P HA 0.082 nan 4.420 nan 0.000 0.271 23 P C -0.489 176.826 177.300 0.025 0.000 1.233 23 P CA -0.167 62.971 63.100 0.063 0.000 0.789 23 P CB 0.542 32.245 31.700 0.006 0.000 0.951 24 R N 1.522 121.935 120.500 -0.145 0.000 4.556 24 R HA 0.152 4.492 4.340 0.000 0.000 0.197 24 R C 0.290 176.519 176.300 -0.119 0.000 1.791 24 R CA 0.030 55.968 56.100 -0.270 0.000 1.526 24 R CB -1.024 28.994 30.300 -0.469 0.000 1.410 24 R HN 0.364 nan 8.270 nan 0.000 0.826 25 K N -0.664 119.712 120.400 -0.040 0.000 0.920 25 K HA -0.297 4.023 4.320 0.000 0.000 0.792 25 K C -0.565 176.018 176.600 -0.029 0.000 1.965 25 K CA 1.565 57.840 56.287 -0.020 0.000 1.409 25 K CB -0.143 32.347 32.500 -0.017 0.000 2.594 25 K HN 0.441 nan 8.250 nan 0.000 0.329 26 K N 0.000 120.388 120.400 -0.019 0.000 0.000 26 K HA 0.000 4.320 4.320 0.000 0.000 0.000 26 K CA 0.000 nan 56.287 nan 0.000 0.000 26 K CB 0.000 nan 32.500 nan 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000