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 2x9s_1_4 DATA FIRST_RESID 10 DATA SEQUENCE VPARIICGCG NVIETYSTKP EIYVEVCSKC H 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.206 176.094 0.186 0.000 1.182 10 V CA 0.000 62.374 62.300 0.124 0.000 1.235 10 V CB 0.000 31.862 31.823 0.065 0.000 1.184 11 P HA 0.687 nan 4.420 nan 0.000 0.273 11 P C -0.415 176.826 177.300 -0.098 0.000 1.250 11 P CA 0.551 63.612 63.100 -0.065 0.000 0.793 11 P CB 1.434 32.975 31.700 -0.265 0.000 1.011 12 A N 0.912 123.622 122.820 -0.184 0.000 2.586 12 A HA 0.607 4.927 4.320 0.000 0.000 0.290 12 A C -1.144 176.364 177.584 -0.126 0.000 1.086 12 A CA -0.857 51.114 52.037 -0.111 0.000 0.665 12 A CB 1.236 20.204 19.000 -0.052 0.000 1.279 12 A HN 0.470 nan 8.150 nan 0.000 0.423 13 R N 0.405 120.852 120.500 -0.088 0.000 2.360 13 R HA 0.507 4.847 4.340 0.000 0.000 0.318 13 R C -1.426 174.845 176.300 -0.049 0.000 0.950 13 R CA -0.507 55.550 56.100 -0.073 0.000 0.837 13 R CB 1.160 31.420 30.300 -0.065 0.000 1.165 13 R HN 0.480 nan 8.270 nan 0.000 0.458 14 I N 4.973 125.524 120.570 -0.031 0.000 2.243 14 I HA 0.104 4.274 4.170 0.000 0.000 0.297 14 I C 0.207 176.334 176.117 0.017 0.000 1.161 14 I CA -0.040 61.257 61.300 -0.006 0.000 1.298 14 I CB -0.165 37.837 38.000 0.004 0.000 1.475 14 I HN 0.374 nan 8.210 nan 0.000 0.561 15 I N 3.611 124.200 120.570 0.031 0.000 2.696 15 I HA 0.131 4.301 4.170 0.000 0.000 0.284 15 I C 0.826 177.025 176.117 0.137 0.000 1.129 15 I CA 0.027 61.379 61.300 0.086 0.000 1.410 15 I CB 0.529 38.604 38.000 0.125 0.000 1.399 15 I HN 0.531 nan 8.210 nan 0.000 0.579 16 C N 2.747 122.113 119.300 0.111 0.000 2.560 16 C HA 0.724 5.184 4.460 0.000 0.000 0.359 16 C C 1.526 176.543 174.990 0.046 0.000 2.885 16 C CA 0.003 59.069 59.018 0.080 0.000 1.861 16 C CB 0.860 28.622 27.740 0.038 0.000 2.588 16 C HN 0.966 nan 8.230 nan 0.000 0.397 17 G N -1.296 107.499 108.800 -0.008 0.000 3.581 17 G HA2 0.173 4.133 3.960 0.000 0.000 0.248 17 G HA3 0.173 4.133 3.960 0.000 0.000 0.248 17 G C 0.415 175.290 174.900 -0.043 0.000 1.037 17 G CA 0.702 45.762 45.100 -0.067 0.000 0.902 17 G HN 0.941 nan 8.290 nan 0.000 0.512 18 C N -0.877 118.413 119.300 -0.017 0.000 2.557 18 C HA 0.690 5.150 4.460 0.000 0.000 0.281 18 C C 1.987 176.974 174.990 -0.005 0.000 1.490 18 C CA -0.346 58.664 59.018 -0.012 0.000 1.771 18 C CB -0.797 26.939 27.740 -0.006 0.000 2.887 18 C HN 1.005 nan 8.230 nan 0.000 0.527 19 G N 1.989 110.786 108.800 -0.005 0.000 2.855 19 G HA2 -0.402 3.558 3.960 0.000 0.000 0.231 19 G HA3 -0.402 3.558 3.960 0.000 0.000 0.231 19 G C 0.265 175.173 174.900 0.013 0.000 1.242 19 G CA 0.777 45.878 45.100 0.003 0.000 0.789 19 G HN 0.869 nan 8.290 nan 0.000 0.517 20 N N -0.129 118.577 118.700 0.011 0.000 2.265 20 N HA 0.280 5.020 4.740 0.000 0.000 0.231 20 N C -0.619 174.903 175.510 0.021 0.000 1.266 20 N CA 0.792 53.850 53.050 0.013 0.000 0.862 20 N CB 0.311 38.804 38.487 0.011 0.000 1.100 20 N HN 0.333 nan 8.380 nan 0.000 0.439 21 V N 2.904 122.827 119.914 0.015 0.000 2.711 21 V HA 0.367 4.487 4.120 0.000 0.000 0.304 21 V C -0.804 175.292 176.094 0.003 0.000 1.097 21 V CA -0.647 61.662 62.300 0.014 0.000 0.906 21 V CB 1.633 33.464 31.823 0.012 0.000 1.015 21 V HN 0.466 nan 8.190 nan 0.000 0.427 22 I N 3.312 123.882 120.570 0.000 0.000 2.525 22 I HA 0.501 4.671 4.170 0.000 0.000 0.301 22 I C 0.208 176.307 176.117 -0.030 0.000 0.992 22 I CA -0.255 61.041 61.300 -0.008 0.000 1.162 22 I CB 1.663 39.664 38.000 0.001 0.000 1.332 22 I HN 0.563 nan 8.210 nan 0.000 0.458 23 E N 4.027 124.202 120.200 -0.042 0.000 2.183 23 E HA 0.442 4.792 4.350 0.000 0.000 0.250 23 E C -0.519 176.012 176.600 -0.115 0.000 0.901 23 E CA -0.292 56.054 56.400 -0.090 0.000 0.741 23 E CB 1.204 30.852 29.700 -0.088 0.000 1.182 23 E HN 0.831 nan 8.360 nan 0.000 0.425 24 T N -0.626 113.839 114.554 -0.149 0.000 2.544 24 T HA 0.473 4.823 4.350 0.000 0.000 0.231 24 T C -0.735 173.777 174.700 -0.314 0.000 0.794 24 T CA -0.473 61.568 62.100 -0.098 0.000 1.261 24 T CB 0.566 69.475 68.868 0.068 0.000 1.525 24 T HN 0.194 nan 8.240 nan 0.000 0.477 25 Y N -0.351 119.948 120.300 -0.002 0.000 2.638 25 Y HA 0.778 5.328 4.550 -0.000 0.000 0.339 25 Y C 1.006 176.903 175.900 -0.004 0.000 1.084 25 Y CA 0.154 58.252 58.100 -0.004 0.000 1.068 25 Y CB 2.219 40.677 38.460 -0.003 0.000 1.294 25 Y HN 1.213 nan 8.280 nan 0.000 0.480 26 S N -0.951 114.851 115.700 0.169 0.000 7.136 26 S HA 0.247 4.717 4.470 0.000 0.000 0.083 26 S C -0.638 173.998 174.600 0.059 0.000 1.523 26 S CA -0.055 58.198 58.200 0.088 0.000 0.937 26 S CB -0.212 63.021 63.200 0.054 0.000 0.998 26 S HN 1.291 nan 8.310 nan 0.000 0.529 27 T N 0.363 114.935 114.554 0.031 0.000 2.769 27 T HA 0.676 5.026 4.350 0.000 0.000 0.306 27 T C -1.564 173.135 174.700 -0.003 0.000 1.400 27 T CA -0.272 61.838 62.100 0.016 0.000 1.007 27 T CB 1.489 70.364 68.868 0.013 0.000 1.392 27 T HN 1.793 nan 8.240 nan 0.000 0.500 28 K N -1.718 118.676 120.400 -0.011 0.000 4.838 28 K HA -0.138 4.182 4.320 0.000 0.000 0.300 28 K C -2.519 174.057 176.600 -0.040 0.000 0.861 28 K CA 0.094 56.365 56.287 -0.026 0.000 0.929 28 K CB -2.071 30.412 32.500 -0.028 0.000 1.772 28 K HN 0.451 nan 8.250 nan 0.000 0.422 29 P HA -0.083 nan 4.420 nan 0.000 0.218 29 P C -1.091 176.165 177.300 -0.074 0.000 1.473 29 P CA 0.982 64.048 63.100 -0.058 0.000 0.957 29 P CB -0.022 31.644 31.700 -0.057 0.000 1.772 30 E N 0.678 120.827 120.200 -0.085 0.000 2.397 30 E HA 0.387 4.737 4.350 0.000 0.000 0.293 30 E C -0.867 175.650 176.600 -0.137 0.000 0.930 30 E CA -0.605 55.716 56.400 -0.132 0.000 0.793 30 E CB 1.696 31.294 29.700 -0.169 0.000 1.259 30 E HN -0.033 nan 8.360 nan 0.000 0.406 31 I N 1.755 122.243 120.570 -0.137 0.000 2.894 31 I HA 0.322 4.492 4.170 0.000 0.000 0.302 31 I C -0.818 175.309 176.117 0.016 0.000 1.188 31 I CA -0.561 60.700 61.300 -0.065 0.000 1.014 31 I CB 1.770 39.769 38.000 -0.002 0.000 1.242 31 I HN 0.735 nan 8.210 nan 0.000 0.430 32 Y N 3.100 123.398 120.300 -0.004 0.000 2.477 32 Y HA 0.323 4.873 4.550 0.000 0.000 0.340 32 Y C -0.115 175.784 175.900 -0.002 0.000 0.987 32 Y CA -0.718 57.380 58.100 -0.003 0.000 1.127 32 Y CB 1.734 40.192 38.460 -0.003 0.000 1.139 32 Y HN 0.188 nan 8.280 nan 0.000 0.637 33 V N 1.385 121.389 119.914 0.149 0.000 2.637 33 V HA -0.034 4.086 4.120 0.000 0.000 0.296 33 V C 0.224 176.340 176.094 0.036 0.000 1.046 33 V CA -0.225 62.119 62.300 0.074 0.000 1.066 33 V CB 0.809 32.663 31.823 0.052 0.000 0.968 33 V HN 0.504 nan 8.190 nan 0.000 0.483 34 E N 3.811 124.021 120.200 0.017 0.000 1.999 34 E HA 0.422 4.772 4.350 0.000 0.000 0.296 34 E C -0.361 176.237 176.600 -0.003 0.000 1.187 34 E CA 0.024 56.420 56.400 -0.008 0.000 1.229 34 E CB -0.386 29.309 29.700 -0.009 0.000 1.131 34 E HN 0.525 nan 8.360 nan 0.000 0.478 35 V N 0.018 119.931 119.914 -0.001 0.000 3.456 35 V HA -0.278 3.842 4.120 0.000 0.000 0.495 35 V C 1.020 177.119 176.094 0.009 0.000 0.682 35 V CA 0.216 62.517 62.300 0.002 0.000 2.042 35 V CB -2.072 29.749 31.823 -0.004 0.000 2.479 35 V HN 0.837 nan 8.190 nan 0.000 0.506 36 C N 2.514 121.821 119.300 0.011 0.000 1.506 36 C HA 0.757 5.217 4.460 0.000 0.000 0.237 36 C C 1.796 176.792 174.990 0.010 0.000 3.028 36 C CA 0.196 59.222 59.018 0.013 0.000 1.867 36 C CB 0.491 28.240 27.740 0.016 0.000 2.380 36 C HN 1.848 nan 8.230 nan 0.000 0.273 37 S N 0.366 116.072 115.700 0.010 0.000 3.944 37 S HA 0.182 4.652 4.470 0.000 0.000 0.215 37 S C -0.035 174.569 174.600 0.007 0.000 1.220 37 S CA 0.080 58.285 58.200 0.008 0.000 0.950 37 S CB -0.995 62.211 63.200 0.009 0.000 1.615 37 S HN 0.800 nan 8.310 nan 0.000 0.466 38 K N 0.759 121.162 120.400 0.005 0.000 2.895 38 K HA 0.354 4.674 4.320 0.000 0.000 0.200 38 K C -1.321 175.280 176.600 0.002 0.000 1.133 38 K CA -0.295 55.994 56.287 0.003 0.000 1.060 38 K CB 0.324 32.826 32.500 0.003 0.000 0.735 38 K HN 0.602 nan 8.250 nan 0.000 0.451 39 C N 0.445 119.746 119.300 0.002 0.000 3.173 39 C HA 0.507 4.967 4.460 0.000 0.000 0.209 39 C C -0.318 174.673 174.990 0.002 0.000 1.229 39 C CA -0.304 58.714 59.018 0.001 0.000 1.109 39 C CB -0.499 27.241 27.740 0.000 0.000 1.833 39 C HN 0.723 nan 8.230 nan 0.000 0.626 40 H N 0.000 119.071 119.070 0.002 0.000 2.539 40 H HA 0.000 4.556 4.556 0.000 0.000 0.296 40 H CA 0.000 nan 56.048 nan 0.000 1.023 40 H CB 0.000 nan 29.762 nan 0.000 1.292 40 H HN 0.000 nan 8.280 nan 0.000 0.496