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 3i91_1_B DATA FIRST_RESID 9 DATA SEQUENCE RVFAAEALLK RRIRKGRMEY LVKWKGWSQK YSTWEPEENI LDARLLAAFE DATA SEQUENCE ER 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.348 176.300 0.081 0.000 0.893 9 R CA 0.000 56.141 56.100 0.068 0.000 0.921 9 R CB 0.000 30.345 30.300 0.075 0.000 0.687 10 V N 3.840 123.822 119.914 0.113 0.000 3.151 10 V HA 0.205 4.326 4.120 0.001 0.000 0.241 10 V C 0.602 176.790 176.094 0.156 0.000 1.173 10 V CA 0.194 62.561 62.300 0.111 0.000 1.154 10 V CB -0.075 31.813 31.823 0.108 0.000 0.898 10 V HN 0.652 nan 8.190 nan 0.000 0.473 11 F N 2.546 122.521 119.950 0.041 0.000 2.580 11 F HA 0.334 4.862 4.527 0.001 0.000 0.398 11 F C 0.297 176.146 175.800 0.081 0.000 1.023 11 F CA 0.276 58.301 58.000 0.042 0.000 1.188 11 F CB -0.219 38.730 39.000 -0.085 0.000 1.005 11 F HN 0.137 nan 8.300 nan 0.000 0.546 12 A N 5.108 127.671 122.820 -0.428 0.000 2.594 12 A HA 0.799 5.120 4.320 0.001 0.000 0.295 12 A C -1.046 176.484 177.584 -0.090 0.000 1.071 12 A CA -0.547 51.372 52.037 -0.197 0.000 0.685 12 A CB 0.631 19.602 19.000 -0.050 0.000 1.285 12 A HN 1.385 nan 8.150 nan 0.000 0.405 13 A N -0.023 122.782 122.820 -0.024 0.000 2.477 13 A HA 0.456 4.777 4.320 0.001 0.000 0.246 13 A C 0.789 178.289 177.584 -0.139 0.000 1.078 13 A CA 0.716 52.630 52.037 -0.204 0.000 0.770 13 A CB 0.148 18.933 19.000 -0.358 0.000 1.011 13 A HN 1.006 nan 8.150 nan 0.000 0.494 14 E N 1.453 121.564 120.200 -0.148 0.000 2.132 14 E HA 0.387 4.737 4.350 0.001 0.000 0.193 14 E C 0.449 176.982 176.600 -0.113 0.000 0.951 14 E CA 0.952 57.301 56.400 -0.086 0.000 0.843 14 E CB 0.231 29.910 29.700 -0.034 0.000 0.807 14 E HN 0.900 nan 8.360 nan 0.000 0.467 15 A N 0.411 123.128 122.820 -0.172 0.000 2.606 15 A HA 0.573 4.894 4.320 0.001 0.000 0.293 15 A C -1.686 175.771 177.584 -0.213 0.000 1.082 15 A CA -0.742 51.211 52.037 -0.140 0.000 0.685 15 A CB 1.138 20.089 19.000 -0.083 0.000 1.284 15 A HN 0.169 nan 8.150 nan 0.000 0.408 16 L N 1.894 123.031 121.223 -0.144 0.000 2.313 16 L HA 0.416 4.757 4.340 0.001 0.000 0.283 16 L C -0.086 176.741 176.870 -0.072 0.000 1.013 16 L CA -0.522 54.177 54.840 -0.234 0.000 0.816 16 L CB 1.568 43.419 42.059 -0.347 0.000 1.236 16 L HN 0.729 nan 8.230 nan 0.000 0.419 17 L N 2.339 123.459 121.223 -0.171 0.000 2.515 17 L HA 0.316 4.657 4.340 0.001 0.000 0.223 17 L C 0.314 177.238 176.870 0.089 0.000 1.079 17 L CA 0.790 55.614 54.840 -0.027 0.000 0.857 17 L CB 0.012 41.996 42.059 -0.124 0.000 1.050 17 L HN 0.531 nan 8.230 nan 0.000 0.476 18 K N -0.990 119.370 120.400 -0.067 0.000 2.597 18 K HA 0.449 4.770 4.320 0.001 0.000 0.282 18 K C -1.332 175.225 176.600 -0.072 0.000 0.975 18 K CA -0.759 55.593 56.287 0.108 0.000 0.867 18 K CB 1.685 34.235 32.500 0.083 0.000 1.465 18 K HN -0.243 nan 8.250 nan 0.000 0.417 19 R N 2.247 122.854 120.500 0.179 0.000 2.750 19 R HA 0.557 4.898 4.340 0.001 0.000 0.281 19 R C -1.292 175.086 176.300 0.130 0.000 0.972 19 R CA -0.581 55.520 56.100 0.002 0.000 0.912 19 R CB 1.677 31.926 30.300 -0.086 0.000 1.187 19 R HN 0.925 nan 8.270 nan 0.000 0.464 20 R N 2.608 123.098 120.500 -0.018 0.000 2.817 20 R HA 0.583 4.924 4.340 0.001 0.000 0.268 20 R C -1.006 175.182 176.300 -0.187 0.000 1.027 20 R CA -0.878 55.131 56.100 -0.152 0.000 0.928 20 R CB 1.311 31.367 30.300 -0.406 0.000 1.228 20 R HN 0.417 nan 8.270 nan 0.000 0.469 21 I N 1.075 121.553 120.570 -0.154 0.000 2.418 21 I HA 0.461 4.632 4.170 0.001 0.000 0.287 21 I C -0.516 175.521 176.117 -0.133 0.000 1.008 21 I CA -0.788 60.437 61.300 -0.126 0.000 1.104 21 I CB 2.014 39.968 38.000 -0.077 0.000 1.264 21 I HN 0.544 nan 8.210 nan 0.000 0.438 22 R N 5.771 126.193 120.500 -0.130 0.000 2.502 22 R HA 0.326 4.667 4.340 0.001 0.000 0.300 22 R C -0.524 175.727 176.300 -0.081 0.000 0.984 22 R CA -0.680 55.342 56.100 -0.130 0.000 0.882 22 R CB 0.890 31.080 30.300 -0.184 0.000 1.180 22 R HN 0.400 nan 8.270 nan 0.000 0.444 23 K N 2.861 123.221 120.400 -0.067 0.000 3.148 23 K HA -0.179 4.141 4.320 0.001 0.000 0.267 23 K C 0.411 176.992 176.600 -0.033 0.000 0.996 23 K CA 1.229 57.489 56.287 -0.044 0.000 0.737 23 K CB -1.755 30.721 32.500 -0.039 0.000 1.308 23 K HN 1.146 nan 8.250 nan 0.000 0.470 24 G N -0.620 108.160 108.800 -0.034 0.000 2.203 24 G HA2 -0.389 3.572 3.960 0.001 0.000 0.263 24 G HA3 -0.389 3.572 3.960 0.001 0.000 0.263 24 G C 0.063 174.955 174.900 -0.014 0.000 1.012 24 G CA 0.759 45.846 45.100 -0.022 0.000 0.749 24 G HN 0.538 nan 8.290 nan 0.000 0.512 25 R N -0.646 119.841 120.500 -0.023 0.000 2.534 25 R HA 0.657 4.998 4.340 0.001 0.000 0.301 25 R C 0.649 176.928 176.300 -0.035 0.000 0.961 25 R CA -1.049 55.045 56.100 -0.010 0.000 0.871 25 R CB 0.595 30.894 30.300 -0.002 0.000 1.170 25 R HN 0.223 nan 8.270 nan 0.000 0.446 26 M N 2.898 122.484 119.600 -0.023 0.000 2.228 26 M HA 0.135 4.616 4.480 0.001 0.000 0.351 26 M C -0.381 175.839 176.300 -0.132 0.000 1.233 26 M CA 1.008 56.236 55.300 -0.120 0.000 1.129 26 M CB 0.954 33.490 32.600 -0.106 0.000 1.604 26 M HN 0.457 nan 8.290 nan 0.000 0.457 27 E N 1.893 121.936 120.200 -0.261 0.000 2.317 27 E HA 0.484 4.835 4.350 0.001 0.000 0.270 27 E C -1.853 174.644 176.600 -0.171 0.000 0.885 27 E CA -0.680 55.681 56.400 -0.064 0.000 0.760 27 E CB 2.324 32.076 29.700 0.086 0.000 1.227 27 E HN 0.468 nan 8.360 nan 0.000 0.434 28 Y N 0.676 121.061 120.300 0.141 0.000 2.446 28 Y HA 0.361 4.912 4.550 0.002 0.000 0.345 28 Y C -0.542 175.135 175.900 -0.370 0.000 0.984 28 Y CA -1.247 56.761 58.100 -0.154 0.000 1.058 28 Y CB 1.392 39.635 38.460 -0.362 0.000 1.220 28 Y HN 0.337 nan 8.280 nan 0.000 0.455 29 L N 4.010 124.788 121.223 -0.741 0.000 2.261 29 L HA 0.519 4.859 4.340 0.001 0.000 0.289 29 L C -1.060 175.419 176.870 -0.651 0.000 1.059 29 L CA -0.397 53.758 54.840 -1.141 0.000 0.816 29 L CB 0.216 41.334 42.059 -1.570 0.000 1.191 29 L HN 0.437 nan 8.230 nan 0.000 0.431 30 V N 5.044 124.589 119.914 -0.615 0.000 2.394 30 V HA 0.383 4.504 4.120 0.001 0.000 0.282 30 V C 0.080 175.725 176.094 -0.749 0.000 1.031 30 V CA -0.850 60.999 62.300 -0.752 0.000 0.881 30 V CB 1.296 32.406 31.823 -1.188 0.000 0.982 30 V HN 0.707 nan 8.190 nan 0.000 0.451 31 K N 4.976 125.052 120.400 -0.540 0.000 2.276 31 K HA 0.272 4.592 4.320 0.001 0.000 0.285 31 K C -1.106 175.287 176.600 -0.343 0.000 1.062 31 K CA -0.154 55.944 56.287 -0.314 0.000 0.918 31 K CB 0.305 32.715 32.500 -0.152 0.000 1.055 31 K HN 0.539 nan 8.250 nan 0.000 0.477 32 W N 4.349 125.657 121.300 0.013 0.000 2.315 32 W HA 0.297 4.957 4.660 0.000 0.000 0.316 32 W C 0.431 176.997 176.519 0.077 0.000 1.211 32 W CA -0.827 56.487 57.345 -0.052 0.000 1.201 32 W CB 0.748 30.168 29.460 -0.067 0.000 1.184 32 W HN 0.395 nan 8.180 nan 0.000 0.544 33 K N 1.988 122.532 120.400 0.241 0.000 2.447 33 K HA 0.249 4.570 4.320 0.001 0.000 0.281 33 K C 1.084 177.854 176.600 0.284 0.000 1.031 33 K CA 1.199 57.593 56.287 0.179 0.000 1.019 33 K CB 0.060 32.610 32.500 0.083 0.000 0.918 33 K HN 0.837 nan 8.250 nan 0.000 0.476 34 G N 3.408 112.289 108.800 0.135 0.000 2.159 34 G HA2 -0.230 3.730 3.960 0.001 0.000 0.256 34 G HA3 -0.230 3.730 3.960 0.001 0.000 0.256 34 G C -0.941 173.743 174.900 -0.360 0.000 0.977 34 G CA 0.141 45.198 45.100 -0.071 0.000 0.652 34 G HN 0.623 nan 8.290 nan 0.000 0.531 35 W N 0.914 122.250 121.300 0.061 0.000 2.883 35 W HA 0.675 5.336 4.660 0.001 0.000 0.335 35 W C 0.734 177.342 176.519 0.148 0.000 1.083 35 W CA -0.280 57.080 57.345 0.025 0.000 1.233 35 W CB 1.358 30.841 29.460 0.039 0.000 1.412 35 W HN 0.523 nan 8.180 nan 0.000 0.490 36 S N 0.631 116.562 115.700 0.385 0.000 2.596 36 S HA -0.024 4.447 4.470 0.001 0.000 0.260 36 S C 1.071 175.922 174.600 0.418 0.000 1.336 36 S CA -0.081 58.331 58.200 0.353 0.000 0.993 36 S CB 1.208 64.589 63.200 0.301 0.000 0.923 36 S HN 0.713 nan 8.310 nan 0.000 0.567 37 Q N 0.643 120.589 119.800 0.243 0.000 2.364 37 Q HA -0.094 4.247 4.340 0.001 0.000 0.209 37 Q C 1.613 177.712 176.000 0.164 0.000 0.977 37 Q CA 1.269 57.177 55.803 0.175 0.000 0.885 37 Q CB -0.234 28.556 28.738 0.088 0.000 0.941 37 Q HN 0.758 nan 8.270 nan 0.000 0.464 38 K N -0.596 119.902 120.400 0.163 0.000 2.280 38 K HA -0.167 4.154 4.320 0.001 0.000 0.202 38 K C 0.689 177.250 176.600 -0.065 0.000 1.047 38 K CA 1.050 57.340 56.287 0.006 0.000 0.942 38 K CB 0.076 32.519 32.500 -0.095 0.000 0.739 38 K HN 0.401 nan 8.250 nan 0.000 0.457 39 Y N 0.571 121.005 120.300 0.222 0.000 2.457 39 Y HA 0.129 4.680 4.550 0.001 0.000 0.263 39 Y C 0.633 176.718 175.900 0.308 0.000 1.164 39 Y CA -0.421 57.835 58.100 0.261 0.000 1.274 39 Y CB 0.549 39.226 38.460 0.362 0.000 1.097 39 Y HN -0.193 nan 8.280 nan 0.000 0.523 40 S N 1.066 116.947 115.700 0.302 0.000 2.549 40 S HA 0.278 4.749 4.470 0.001 0.000 0.286 40 S C 0.460 175.108 174.600 0.081 0.000 1.314 40 S CA 0.048 58.318 58.200 0.116 0.000 1.062 40 S CB 0.375 63.545 63.200 -0.050 0.000 0.865 40 S HN 0.394 nan 8.310 nan 0.000 0.498 41 T N -0.359 114.209 114.554 0.023 0.000 2.883 41 T HA 0.536 4.887 4.350 0.001 0.000 0.301 41 T C -1.225 173.447 174.700 -0.047 0.000 1.158 41 T CA -0.940 61.218 62.100 0.097 0.000 1.007 41 T CB 0.541 69.609 68.868 0.334 0.000 1.186 41 T HN 0.559 nan 8.240 nan 0.000 0.499 42 W N 1.377 122.709 121.300 0.054 0.000 2.287 42 W HA 0.580 5.241 4.660 0.001 0.000 0.313 42 W C 0.448 177.003 176.519 0.060 0.000 1.267 42 W CA -0.047 57.309 57.345 0.018 0.000 1.201 42 W CB 0.788 30.245 29.460 -0.004 0.000 1.196 42 W HN 0.540 nan 8.180 nan 0.000 0.536 43 E N 4.146 124.518 120.200 0.287 0.000 2.340 43 E HA 0.336 4.687 4.350 0.001 0.000 0.273 43 E C -2.464 174.280 176.600 0.241 0.000 0.891 43 E CA -2.068 54.478 56.400 0.244 0.000 0.757 43 E CB 1.863 31.697 29.700 0.223 0.000 1.231 43 E HN 0.047 nan 8.360 nan 0.000 0.439 44 P HA 0.091 nan 4.420 nan 0.000 0.274 44 P C 0.584 177.997 177.300 0.188 0.000 1.246 44 P CA -0.118 63.094 63.100 0.187 0.000 0.795 44 P CB 1.362 33.138 31.700 0.125 0.000 1.006 45 E N 0.668 120.982 120.200 0.190 0.000 2.130 45 E HA -0.240 4.111 4.350 0.001 0.000 0.196 45 E C 1.602 178.239 176.600 0.063 0.000 0.998 45 E CA 1.364 57.826 56.400 0.102 0.000 0.806 45 E CB 0.014 29.784 29.700 0.118 0.000 0.738 45 E HN 0.507 nan 8.360 nan 0.000 0.459 46 E N 0.062 120.309 120.200 0.079 0.000 2.409 46 E HA -0.170 4.181 4.350 0.001 0.000 0.198 46 E C 0.839 177.491 176.600 0.087 0.000 1.024 46 E CA 0.765 57.206 56.400 0.069 0.000 0.861 46 E CB -0.148 29.588 29.700 0.061 0.000 0.788 46 E HN 0.185 nan 8.360 nan 0.000 0.521 47 N N 0.432 119.205 118.700 0.122 0.000 2.280 47 N HA 0.238 4.979 4.740 0.001 0.000 0.192 47 N C -0.244 175.406 175.510 0.232 0.000 1.109 47 N CA 0.149 53.306 53.050 0.180 0.000 0.855 47 N CB 0.650 39.276 38.487 0.231 0.000 0.974 47 N HN 0.235 nan 8.380 nan 0.000 0.482 48 I N 0.913 121.554 120.570 0.118 0.000 2.389 48 I HA 0.251 4.422 4.170 0.001 0.000 0.288 48 I C -0.166 175.961 176.117 0.017 0.000 0.999 48 I CA -0.400 60.926 61.300 0.043 0.000 1.129 48 I CB 1.944 39.885 38.000 -0.098 0.000 1.288 48 I HN -0.268 nan 8.210 nan 0.000 0.444 49 L N 5.939 127.180 121.223 0.030 0.000 2.935 49 L HA 0.373 4.714 4.340 0.001 0.000 0.243 49 L C -0.676 176.189 176.870 -0.007 0.000 1.313 49 L CA 0.134 54.986 54.840 0.019 0.000 0.969 49 L CB 0.083 42.170 42.059 0.047 0.000 1.320 49 L HN 0.530 nan 8.230 nan 0.000 0.511 50 D N 0.147 120.522 120.400 -0.041 0.000 2.328 50 D HA 0.299 4.940 4.640 0.001 0.000 0.243 50 D C 0.618 176.876 176.300 -0.070 0.000 1.324 50 D CA -0.126 53.843 54.000 -0.052 0.000 0.966 50 D CB 1.810 42.571 40.800 -0.065 0.000 1.324 50 D HN 0.200 nan 8.370 nan 0.000 0.549 51 A N 3.809 126.602 122.820 -0.045 0.000 1.929 51 A HA -0.094 4.227 4.320 0.001 0.000 0.216 51 A C 2.044 179.603 177.584 -0.041 0.000 1.176 51 A CA 0.875 52.885 52.037 -0.044 0.000 0.628 51 A CB -0.053 18.933 19.000 -0.022 0.000 0.816 51 A HN 0.522 nan 8.150 nan 0.000 0.444 52 R N -1.160 119.321 120.500 -0.032 0.000 2.081 52 R HA -0.119 4.222 4.340 0.001 0.000 0.235 52 R C 2.098 178.381 176.300 -0.030 0.000 1.131 52 R CA 1.503 57.588 56.100 -0.024 0.000 0.960 52 R CB -0.531 29.758 30.300 -0.018 0.000 0.856 52 R HN 0.487 nan 8.270 nan 0.000 0.436 53 L N 0.994 122.187 121.223 -0.050 0.000 2.056 53 L HA -0.134 4.207 4.340 0.001 0.000 0.207 53 L C 2.023 178.852 176.870 -0.069 0.000 1.078 53 L CA 1.528 56.333 54.840 -0.059 0.000 0.749 53 L CB -0.266 41.736 42.059 -0.095 0.000 0.901 53 L HN 0.110 nan 8.230 nan 0.000 0.433 54 L N -0.725 120.415 121.223 -0.138 0.000 2.012 54 L HA -0.214 4.127 4.340 0.001 0.000 0.210 54 L C 2.672 179.526 176.870 -0.028 0.000 1.073 54 L CA 1.404 56.123 54.840 -0.202 0.000 0.748 54 L CB -0.924 40.971 42.059 -0.273 0.000 0.891 54 L HN 0.358 nan 8.230 nan 0.000 0.431 55 A N -0.257 122.557 122.820 -0.011 0.000 1.933 55 A HA -0.141 4.179 4.320 0.001 0.000 0.218 55 A C 2.509 180.120 177.584 0.045 0.000 1.175 55 A CA 1.630 53.683 52.037 0.027 0.000 0.628 55 A CB -0.749 18.257 19.000 0.010 0.000 0.814 55 A HN 0.402 nan 8.150 nan 0.000 0.444 56 A N -1.205 121.635 122.820 0.033 0.000 1.933 56 A HA -0.056 4.265 4.320 0.001 0.000 0.218 56 A C 2.030 179.637 177.584 0.037 0.000 1.175 56 A CA 1.525 53.576 52.037 0.024 0.000 0.628 56 A CB -0.710 18.298 19.000 0.013 0.000 0.814 56 A HN 0.705 nan 8.150 nan 0.000 0.444 57 F N 0.656 120.588 119.950 -0.030 0.000 2.134 57 F HA -0.156 4.371 4.527 0.001 0.000 0.299 57 F C 2.141 177.964 175.800 0.038 0.000 1.097 57 F CA 2.146 60.148 58.000 0.003 0.000 1.264 57 F CB -0.108 38.894 39.000 0.004 0.000 1.001 57 F HN 0.389 nan 8.300 nan 0.000 0.479 58 E N -0.037 120.272 120.200 0.182 0.000 2.208 58 E HA -0.195 4.155 4.350 0.001 0.000 0.193 58 E C 1.905 178.496 176.600 -0.014 0.000 0.988 58 E CA 1.117 57.605 56.400 0.147 0.000 0.828 58 E CB -0.078 29.743 29.700 0.201 0.000 0.763 58 E HN 0.598 nan 8.360 nan 0.000 0.478 59 E N -0.671 119.507 120.200 -0.037 0.000 2.208 59 E HA -0.076 4.274 4.350 0.001 0.000 0.193 59 E C 0.986 177.523 176.600 -0.105 0.000 0.988 59 E CA 0.947 57.315 56.400 -0.054 0.000 0.828 59 E CB 0.289 29.968 29.700 -0.034 0.000 0.763 59 E HN 0.141 nan 8.360 nan 0.000 0.478 60 R N 0.000 120.385 120.500 -0.192 0.000 2.786 60 R HA 0.000 4.341 4.340 0.001 0.000 0.208 60 R CA 0.000 55.966 56.100 -0.224 0.000 0.921 60 R CB 0.000 nan 30.300 nan 0.000 0.687 60 R HN 0.000 nan 8.270 nan 0.000 0.535