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 3ag4_1_M DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.119 176.117 0.003 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.406 117.961 114.554 0.002 0.000 2.940 2 T HA 0.991 5.341 4.350 -0.000 0.000 0.288 2 T C -0.480 174.221 174.700 0.002 0.000 1.033 2 T CA -0.222 61.880 62.100 0.002 0.000 1.033 2 T CB 2.016 70.885 68.868 0.002 0.000 1.079 2 T HN 1.125 nan 8.240 nan 0.000 0.496 3 A N 1.340 124.162 122.820 0.002 0.000 2.609 3 A HA 0.726 5.046 4.320 -0.000 0.000 0.291 3 A C -0.730 176.855 177.584 0.002 0.000 1.096 3 A CA -1.243 50.795 52.037 0.003 0.000 0.684 3 A CB 1.208 20.209 19.000 0.003 0.000 1.282 3 A HN 0.897 nan 8.150 nan 0.000 0.412 4 K N 0.507 120.909 120.400 0.002 0.000 2.138 4 K HA 0.468 4.788 4.320 -0.000 0.000 0.251 4 K C -2.336 174.265 176.600 0.002 0.000 1.015 4 K CA -1.186 55.102 56.287 0.002 0.000 0.917 4 K CB -0.375 32.127 32.500 0.002 0.000 1.021 4 K HN 0.410 nan 8.250 nan 0.000 0.485 5 P HA 0.001 nan 4.420 nan 0.000 0.270 5 P C -0.873 176.428 177.300 0.002 0.000 1.223 5 P CA -0.146 62.954 63.100 0.001 0.000 0.785 5 P CB 0.307 32.008 31.700 0.001 0.000 0.923 6 A N 2.049 124.870 122.820 0.002 0.000 2.540 6 A HA -0.043 4.277 4.320 -0.000 0.000 0.239 6 A C 1.342 178.927 177.584 0.002 0.000 1.061 6 A CA 0.304 52.343 52.037 0.002 0.000 0.758 6 A CB -0.165 18.836 19.000 0.002 0.000 0.991 6 A HN 0.562 nan 8.150 nan 0.000 0.502 7 K N 0.378 120.779 120.400 0.002 0.000 2.097 7 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 7 K C 0.455 177.056 176.600 0.002 0.000 1.050 7 K CA 1.710 57.998 56.287 0.002 0.000 0.938 7 K CB 0.030 32.531 32.500 0.002 0.000 0.718 7 K HN 0.886 nan 8.250 nan 0.000 0.442 8 T N 0.414 114.969 114.554 0.002 0.000 3.317 8 T HA 0.331 4.681 4.350 -0.000 0.000 0.361 8 T C -2.740 171.961 174.700 0.001 0.000 1.499 8 T CA -1.973 60.129 62.100 0.002 0.000 1.529 8 T CB 0.947 69.816 68.868 0.002 0.000 0.997 8 T HN -0.185 nan 8.240 nan 0.000 0.624 9 P HA 0.231 nan 4.420 nan 0.000 0.266 9 P C -0.294 177.006 177.300 -0.001 0.000 1.193 9 P CA 0.016 63.116 63.100 -0.000 0.000 0.770 9 P CB 0.349 32.049 31.700 -0.001 0.000 0.836 10 T N 1.166 115.720 114.554 -0.001 0.000 2.821 10 T HA 0.343 4.693 4.350 -0.000 0.000 0.307 10 T C 0.362 175.059 174.700 -0.005 0.000 1.034 10 T CA -0.619 61.479 62.100 -0.002 0.000 0.953 10 T CB 0.192 69.059 68.868 -0.001 0.000 0.968 10 T HN 0.457 nan 8.240 nan 0.000 0.462 11 S N 3.816 119.512 115.700 -0.006 0.000 2.608 11 S HA 0.259 4.729 4.470 -0.000 0.000 0.261 11 S C -1.631 172.962 174.600 -0.012 0.000 1.314 11 S CA -1.094 57.102 58.200 -0.008 0.000 0.992 11 S CB 0.484 63.679 63.200 -0.008 0.000 0.935 11 S HN 0.224 nan 8.310 nan 0.000 0.564 12 P HA -0.151 nan 4.420 nan 0.000 0.216 12 P C 1.525 178.812 177.300 -0.022 0.000 1.153 12 P CA 1.338 64.427 63.100 -0.018 0.000 0.858 12 P CB 0.011 31.701 31.700 -0.017 0.000 0.789 13 K N 0.269 120.658 120.400 -0.018 0.000 2.026 13 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 13 K C 1.913 178.502 176.600 -0.019 0.000 1.048 13 K CA 1.630 57.906 56.287 -0.019 0.000 0.929 13 K CB -0.268 32.224 32.500 -0.014 0.000 0.713 13 K HN 0.148 nan 8.250 nan 0.000 0.439 14 E N 0.343 120.534 120.200 -0.015 0.000 2.106 14 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 14 E C 2.241 178.831 176.600 -0.017 0.000 0.984 14 E CA 0.961 57.353 56.400 -0.013 0.000 0.806 14 E CB 0.047 29.743 29.700 -0.008 0.000 0.750 14 E HN 0.399 nan 8.360 nan 0.000 0.458 15 Q N 0.310 120.098 119.800 -0.021 0.000 2.061 15 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 15 Q C 2.308 178.277 176.000 -0.050 0.000 0.984 15 Q CA 1.470 57.255 55.803 -0.030 0.000 0.846 15 Q CB -0.245 28.475 28.738 -0.029 0.000 0.902 15 Q HN 0.244 nan 8.270 nan 0.000 0.421 16 A N 0.801 123.589 122.820 -0.053 0.000 1.908 16 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 16 A C 2.020 179.565 177.584 -0.065 0.000 1.181 16 A CA 1.309 53.303 52.037 -0.071 0.000 0.627 16 A CB -0.635 18.331 19.000 -0.057 0.000 0.818 16 A HN 0.315 nan 8.150 nan 0.000 0.445 17 I N -0.529 120.018 120.570 -0.039 0.000 2.163 17 I HA -0.161 4.009 4.170 -0.000 0.000 0.240 17 I C 2.743 178.849 176.117 -0.018 0.000 1.081 17 I CA 1.146 62.431 61.300 -0.025 0.000 1.353 17 I CB -0.700 37.292 38.000 -0.013 0.000 1.054 17 I HN 0.377 nan 8.210 nan 0.000 0.407 18 G N 0.989 109.781 108.800 -0.014 0.000 2.442 18 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 18 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 18 G C 1.682 176.584 174.900 0.003 0.000 1.141 18 G CA 0.760 45.864 45.100 0.006 0.000 0.763 18 G HN 0.281 nan 8.290 nan 0.000 0.554 19 L N 0.690 121.878 121.223 -0.060 0.000 2.072 19 L HA 0.102 4.442 4.340 -0.000 0.000 0.205 19 L C 2.866 179.615 176.870 -0.203 0.000 1.079 19 L CA 2.255 56.999 54.840 -0.159 0.000 0.752 19 L CB -0.462 41.436 42.059 -0.269 0.000 0.906 19 L HN 0.133 nan 8.230 nan 0.000 0.436 20 S N -0.926 114.690 115.700 -0.140 0.000 2.355 20 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 20 S C 1.946 176.578 174.600 0.054 0.000 1.031 20 S CA 1.391 59.545 58.200 -0.075 0.000 0.993 20 S CB -0.447 62.726 63.200 -0.046 0.000 0.859 20 S HN 0.329 nan 8.310 nan 0.000 0.453 21 V N 1.938 121.883 119.914 0.052 0.000 2.332 21 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 21 V C 2.522 178.713 176.094 0.161 0.000 1.055 21 V CA 2.165 64.518 62.300 0.087 0.000 1.038 21 V CB -1.374 30.484 31.823 0.058 0.000 0.651 21 V HN 0.514 nan 8.190 nan 0.000 0.450 22 T N -0.250 114.425 114.554 0.201 0.000 2.708 22 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 22 T C 1.692 176.687 174.700 0.491 0.000 1.037 22 T CA 1.747 64.047 62.100 0.334 0.000 1.146 22 T CB -0.413 68.655 68.868 0.333 0.000 0.865 22 T HN 0.421 nan 8.240 nan 0.000 0.435 23 F N 0.835 120.847 119.950 0.103 0.000 2.134 23 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 23 F C 2.192 178.078 175.800 0.144 0.000 1.097 23 F CA 0.545 58.594 58.000 0.083 0.000 1.264 23 F CB -0.340 38.672 39.000 0.022 0.000 1.001 23 F HN 0.059 nan 8.300 nan 0.000 0.479 24 L N -0.172 121.236 121.223 0.308 0.000 2.131 24 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 24 L C 2.626 179.606 176.870 0.182 0.000 1.092 24 L CA 1.458 56.418 54.840 0.200 0.000 0.759 24 L CB -0.835 41.305 42.059 0.134 0.000 0.903 24 L HN 0.207 nan 8.230 nan 0.000 0.435 25 S N -0.622 115.200 115.700 0.204 0.000 2.423 25 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 25 S C 1.758 176.403 174.600 0.075 0.000 1.014 25 S CA 0.868 59.136 58.200 0.113 0.000 0.965 25 S CB -0.544 62.697 63.200 0.068 0.000 0.785 25 S HN 0.302 nan 8.310 nan 0.000 0.495 26 F N 1.354 121.320 119.950 0.027 0.000 2.317 26 F HA 0.381 4.908 4.527 -0.000 0.000 0.293 26 F C 2.070 177.879 175.800 0.015 0.000 1.085 26 F CA 0.431 58.431 58.000 0.000 0.000 1.390 26 F CB -0.246 38.720 39.000 -0.058 0.000 1.077 26 F HN 0.137 nan 8.300 nan 0.000 0.517 27 L N -0.745 120.621 121.223 0.237 0.000 2.095 27 L HA -0.129 4.211 4.340 -0.000 0.000 0.204 27 L C 2.182 179.139 176.870 0.144 0.000 1.080 27 L CA 0.899 55.835 54.840 0.160 0.000 0.759 27 L CB -0.724 41.415 42.059 0.133 0.000 0.914 27 L HN 0.119 nan 8.230 nan 0.000 0.439 28 L N -0.330 120.972 121.223 0.133 0.000 2.027 28 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 28 L C -0.083 176.885 176.870 0.162 0.000 1.074 28 L CA 1.229 56.146 54.840 0.129 0.000 0.745 28 L CB -1.807 40.305 42.059 0.089 0.000 0.898 28 L HN 0.216 nan 8.230 nan 0.000 0.433 29 P HA -0.120 nan 4.420 nan 0.000 0.215 29 P C 1.511 178.953 177.300 0.238 0.000 1.157 29 P CA 1.635 64.817 63.100 0.137 0.000 0.863 29 P CB 0.009 31.735 31.700 0.043 0.000 0.787 30 A N -0.019 122.909 122.820 0.180 0.000 1.902 30 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 30 A C 2.499 180.207 177.584 0.207 0.000 1.181 30 A CA 2.055 54.202 52.037 0.183 0.000 0.623 30 A CB -1.940 17.143 19.000 0.138 0.000 0.818 30 A HN 0.263 nan 8.150 nan 0.000 0.443 31 G N -1.466 107.450 108.800 0.194 0.000 2.446 31 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 31 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 31 G C 1.414 176.452 174.900 0.229 0.000 1.168 31 G CA 1.153 46.359 45.100 0.176 0.000 0.771 31 G HN 0.690 nan 8.290 nan 0.000 0.551 32 W N 0.955 122.327 121.300 0.119 0.000 2.335 32 W HA -0.132 4.528 4.660 -0.000 0.000 0.311 32 W C 2.606 179.332 176.519 0.346 0.000 1.213 32 W CA 2.032 59.496 57.345 0.199 0.000 1.274 32 W CB -0.361 29.196 29.460 0.162 0.000 1.148 32 W HN 0.051 nan 8.180 nan 0.000 0.498 33 V N 0.517 120.737 119.914 0.510 0.000 2.295 33 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 33 V C 2.233 178.452 176.094 0.208 0.000 1.049 33 V CA 1.612 64.158 62.300 0.410 0.000 1.024 33 V CB -1.131 30.935 31.823 0.404 0.000 0.648 33 V HN 0.129 nan 8.190 nan 0.000 0.447 34 L N -1.053 120.257 121.223 0.146 0.000 2.093 34 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 34 L C 2.269 179.106 176.870 -0.054 0.000 1.085 34 L CA 1.848 56.721 54.840 0.055 0.000 0.755 34 L CB -1.465 40.635 42.059 0.068 0.000 0.904 34 L HN 0.498 nan 8.230 nan 0.000 0.435 35 Y N 0.091 120.248 120.300 -0.238 0.000 2.224 35 Y HA -0.259 4.291 4.550 -0.000 0.000 0.289 35 Y C 2.036 177.529 175.900 -0.678 0.000 1.146 35 Y CA 1.743 59.587 58.100 -0.427 0.000 1.182 35 Y CB -0.141 38.031 38.460 -0.481 0.000 0.983 35 Y HN 0.354 nan 8.280 nan 0.000 0.524 36 H N -0.241 118.616 119.070 -0.354 0.000 2.524 36 H HA 0.133 4.689 4.556 -0.000 0.000 0.280 36 H C 1.785 176.471 175.328 -1.071 0.000 1.018 36 H CA 0.159 55.771 56.048 -0.726 0.000 1.165 36 H CB -0.041 29.128 29.762 -0.990 0.000 1.411 36 H HN 0.359 nan 8.280 nan 0.000 0.569 37 L N -0.108 120.770 121.223 -0.576 0.000 2.042 37 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 37 L C 1.749 178.419 176.870 -0.334 0.000 1.076 37 L CA 1.478 56.088 54.840 -0.383 0.000 0.749 37 L CB -0.127 41.860 42.059 -0.120 0.000 0.893 37 L HN 0.340 nan 8.230 nan 0.000 0.432 38 D N -0.086 120.127 120.400 -0.313 0.000 2.116 38 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 38 D C 1.809 177.994 176.300 -0.192 0.000 0.998 38 D CA 1.311 55.183 54.000 -0.214 0.000 0.836 38 D CB -0.035 40.640 40.800 -0.208 0.000 0.951 38 D HN 0.281 nan 8.370 nan 0.000 0.449 39 N N -0.561 117.967 118.700 -0.286 0.000 2.192 39 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 39 N C 1.631 177.126 175.510 -0.025 0.000 1.013 39 N CA 0.998 53.940 53.050 -0.181 0.000 0.863 39 N CB -0.613 37.755 38.487 -0.199 0.000 0.990 39 N HN 0.538 nan 8.380 nan 0.000 0.430 40 Y N 1.129 121.422 120.300 -0.012 0.000 2.184 40 Y HA -0.033 4.517 4.550 -0.000 0.000 0.290 40 Y C 2.278 178.176 175.900 -0.003 0.000 1.129 40 Y CA 0.455 58.554 58.100 -0.002 0.000 1.144 40 Y CB -0.058 38.403 38.460 0.002 0.000 0.995 40 Y HN -0.023 nan 8.280 nan 0.000 0.513 41 K N 0.552 121.034 120.400 0.136 0.000 1.991 41 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 41 K C 0.842 177.469 176.600 0.045 0.000 1.049 41 K CA 1.253 57.582 56.287 0.070 0.000 0.932 41 K CB -0.143 32.371 32.500 0.023 0.000 0.717 41 K HN -0.176 nan 8.250 nan 0.000 0.441 42 K N 1.328 121.741 120.400 0.022 0.000 2.265 42 K HA 0.269 4.589 4.320 -0.000 0.000 0.242 42 K C -1.396 175.223 176.600 0.032 0.000 1.137 42 K CA -0.067 56.231 56.287 0.019 0.000 1.082 42 K CB 0.618 33.118 32.500 0.000 0.000 1.731 42 K HN 0.072 nan 8.250 nan 0.000 0.392 43 S N 0.000 115.731 115.700 0.051 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.237 58.200 0.061 0.000 1.107 43 S CB 0.000 63.257 63.200 0.094 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517