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 1yl4_1_X DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 0.000 174.713 174.900 -0.311 0.000 0.946 2 G CA 0.000 44.999 45.100 -0.168 0.000 0.502 3 K N -0.392 119.802 120.400 -0.345 0.000 3.952 3 K HA -0.370 3.950 4.320 -0.000 0.000 0.313 3 K C 2.180 178.159 176.600 -1.034 0.000 0.719 3 K CA 2.814 58.679 56.287 -0.703 0.000 1.186 3 K CB -1.572 30.207 32.500 -1.202 0.000 1.126 3 K HN 0.867 nan 8.250 nan 0.000 0.691 4 G N 1.973 109.992 108.800 -1.302 0.000 2.764 4 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.219 4 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.219 4 G C 0.388 175.134 174.900 -0.258 0.000 1.259 4 G CA 1.392 45.921 45.100 -0.951 0.000 0.793 4 G HN 0.674 nan 8.290 nan 0.000 0.633 5 D N 0.146 120.453 120.400 -0.156 0.000 2.488 5 D HA 0.087 4.727 4.640 -0.000 0.000 0.238 5 D C 1.877 178.214 176.300 0.062 0.000 1.138 5 D CA 0.141 54.132 54.000 -0.016 0.000 0.873 5 D CB 0.493 41.280 40.800 -0.023 0.000 1.183 5 D HN 0.511 nan 8.370 nan 0.000 0.458 6 R N 3.407 123.977 120.500 0.116 0.000 2.189 6 R HA -0.002 4.338 4.340 -0.000 0.000 0.203 6 R C 1.400 177.810 176.300 0.182 0.000 1.012 6 R CA 0.106 56.300 56.100 0.157 0.000 1.015 6 R CB -0.376 30.010 30.300 0.143 0.000 0.938 6 R HN 0.452 nan 8.270 nan 0.000 0.472 7 R N 2.278 122.876 120.500 0.164 0.000 3.425 7 R HA 0.027 4.367 4.340 -0.000 0.000 0.213 7 R C -0.962 175.490 176.300 0.254 0.000 1.890 7 R CA 0.752 57.001 56.100 0.247 0.000 1.589 7 R CB -0.575 29.823 30.300 0.163 0.000 1.095 7 R HN 0.294 nan 8.270 nan 0.000 0.547 8 T N -4.004 110.677 114.554 0.211 0.000 2.830 8 T HA 0.333 4.683 4.350 -0.000 0.000 0.322 8 T C 0.089 174.835 174.700 0.076 0.000 1.501 8 T CA -1.260 60.871 62.100 0.052 0.000 1.036 8 T CB 1.622 70.497 68.868 0.013 0.000 1.379 8 T HN -0.021 nan 8.240 nan 0.000 0.493 9 R N 0.674 121.162 120.500 -0.020 0.000 2.171 9 R HA 0.020 4.360 4.340 -0.000 0.000 0.226 9 R C 2.625 178.982 176.300 0.095 0.000 1.113 9 R CA 1.588 57.712 56.100 0.041 0.000 0.887 9 R CB -0.743 29.547 30.300 -0.016 0.000 0.830 9 R HN 0.617 nan 8.270 nan 0.000 0.432 10 R N -0.385 120.147 120.500 0.052 0.000 2.224 10 R HA -0.223 4.117 4.340 -0.000 0.000 0.255 10 R C 2.107 178.475 176.300 0.113 0.000 1.130 10 R CA 1.955 58.092 56.100 0.062 0.000 0.957 10 R CB -1.574 28.730 30.300 0.008 0.000 0.907 10 R HN 0.563 nan 8.270 nan 0.000 0.446 11 G N 1.533 110.395 108.800 0.104 0.000 2.721 11 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.218 11 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.218 11 G C 1.356 176.371 174.900 0.192 0.000 1.265 11 G CA 1.549 46.748 45.100 0.165 0.000 0.796 11 G HN 0.246 nan 8.290 nan 0.000 0.620 12 K N 0.362 120.875 120.400 0.188 0.000 2.173 12 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 12 K C 2.358 178.912 176.600 -0.077 0.000 1.046 12 K CA 0.729 57.089 56.287 0.122 0.000 0.929 12 K CB -0.582 32.233 32.500 0.525 0.000 0.720 12 K HN 0.495 nan 8.250 nan 0.000 0.453 13 I N -1.238 119.420 120.570 0.147 0.000 2.076 13 I HA -0.316 3.854 4.170 -0.000 0.000 0.237 13 I C 2.118 178.260 176.117 0.041 0.000 1.059 13 I CA 1.567 62.944 61.300 0.129 0.000 1.317 13 I CB -0.366 37.730 38.000 0.159 0.000 1.037 13 I HN 0.309 nan 8.210 nan 0.000 0.398 14 W N 1.942 123.196 121.300 -0.077 0.000 2.315 14 W HA -0.256 4.404 4.660 -0.000 0.000 0.323 14 W C 2.632 179.078 176.519 -0.122 0.000 1.233 14 W CA 1.721 59.019 57.345 -0.079 0.000 1.267 14 W CB -0.301 29.131 29.460 -0.046 0.000 1.160 14 W HN -0.076 nan 8.180 nan 0.000 0.474 15 R N -0.319 120.096 120.500 -0.143 0.000 2.297 15 R HA 0.214 4.554 4.340 -0.000 0.000 0.197 15 R C 1.565 177.621 176.300 -0.407 0.000 0.943 15 R CA 0.530 56.377 56.100 -0.423 0.000 1.038 15 R CB -0.187 29.989 30.300 -0.207 0.000 0.957 15 R HN 0.367 nan 8.270 nan 0.000 0.484 16 G N 0.723 109.190 108.800 -0.555 0.000 2.561 16 G HA2 -0.456 3.504 3.960 -0.000 0.000 0.289 16 G HA3 -0.456 3.504 3.960 -0.000 0.000 0.289 16 G C 0.417 174.806 174.900 -0.852 0.000 1.169 16 G CA 0.740 45.285 45.100 -0.925 0.000 0.980 16 G HN 0.450 nan 8.290 nan 0.000 0.550 17 T N -0.797 113.570 114.554 -0.313 0.000 2.960 17 T HA -0.238 4.112 4.350 -0.000 0.000 0.393 17 T C 0.985 175.718 174.700 0.055 0.000 0.772 17 T CA 2.140 64.221 62.100 -0.031 0.000 2.906 17 T CB -1.969 66.865 68.868 -0.057 0.000 1.388 17 T HN 1.594 nan 8.240 nan 0.000 0.469 18 Y N 0.141 120.454 120.300 0.022 0.000 2.116 18 Y HA 0.408 4.958 4.550 -0.000 0.000 0.376 18 Y C 1.869 177.777 175.900 0.013 0.000 1.230 18 Y CA 0.077 58.202 58.100 0.040 0.000 1.679 18 Y CB -0.632 37.863 38.460 0.058 0.000 1.404 18 Y HN 0.330 nan 8.280 nan 0.000 0.755 19 G N -0.892 108.018 108.800 0.184 0.000 2.508 19 G HA2 0.059 4.019 3.960 -0.000 0.000 0.167 19 G HA3 0.059 4.019 3.960 -0.000 0.000 0.167 19 G C 0.999 175.876 174.900 -0.039 0.000 1.534 19 G CA 0.228 45.353 45.100 0.041 0.000 0.707 19 G HN 0.549 nan 8.290 nan 0.000 0.717 20 K N -0.208 120.088 120.400 -0.173 0.000 2.056 20 K HA 0.222 4.542 4.320 -0.000 0.000 0.205 20 K C 1.576 178.087 176.600 -0.148 0.000 1.035 20 K CA 0.199 56.342 56.287 -0.241 0.000 0.955 20 K CB -0.787 31.448 32.500 -0.441 0.000 0.769 20 K HN 0.382 nan 8.250 nan 0.000 0.447 21 Y N 1.724 122.046 120.300 0.037 0.000 2.808 21 Y HA -0.178 4.372 4.550 -0.000 0.000 0.451 21 Y C 0.981 176.881 175.900 0.001 0.000 0.776 21 Y CA 0.243 58.359 58.100 0.026 0.000 1.895 21 Y CB -0.426 38.061 38.460 0.045 0.000 1.512 21 Y HN 0.110 nan 8.280 nan 0.000 0.712 22 R N 3.113 123.734 120.500 0.203 0.000 3.252 22 R HA -0.059 4.281 4.340 -0.000 0.000 0.333 22 R C -2.673 173.585 176.300 -0.070 0.000 0.722 22 R CA -0.795 55.331 56.100 0.042 0.000 1.078 22 R CB -0.613 29.699 30.300 0.020 0.000 0.898 22 R HN 0.151 nan 8.270 nan 0.000 0.379 23 P HA 0.053 nan 4.420 nan 0.000 0.275 23 P C -0.255 176.940 177.300 -0.176 0.000 1.270 23 P CA -0.387 62.652 63.100 -0.101 0.000 0.791 23 P CB 0.485 32.154 31.700 -0.052 0.000 1.089 24 R N 0.338 120.741 120.500 -0.162 0.000 2.386 24 R HA 0.047 4.387 4.340 -0.000 0.000 0.216 24 R C 0.151 176.389 176.300 -0.103 0.000 1.119 24 R CA 0.780 56.780 56.100 -0.167 0.000 1.158 24 R CB -0.347 29.889 30.300 -0.107 0.000 1.057 24 R HN 0.206 nan 8.270 nan 0.000 0.489 25 K N 0.000 120.346 120.400 -0.090 0.000 2.780 25 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 25 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 25 K CB 0.000 32.476 32.500 -0.039 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543