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 3h91_1_A DATA FIRST_RESID 9 DATA SEQUENCE EQVFAAECIL SKRLRKGKLE YLVKWRGWSS KHNSWEPEEN ILDPRLLLAF DATA SEQUENCE QK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.559 176.600 -0.068 0.000 1.382 9 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 9 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 10 Q N 2.210 121.947 119.800 -0.105 0.000 2.330 10 Q HA 0.227 4.565 4.340 -0.004 0.000 0.279 10 Q C -0.493 175.275 176.000 -0.386 0.000 1.024 10 Q CA 0.242 55.872 55.803 -0.288 0.000 0.900 10 Q CB 0.799 29.304 28.738 -0.387 0.000 1.221 10 Q HN -0.162 nan 8.270 nan 0.000 0.396 11 V N 5.405 125.049 119.914 -0.451 0.000 2.472 11 V HA 0.484 4.601 4.120 -0.004 0.000 0.290 11 V C -0.637 175.146 176.094 -0.518 0.000 1.037 11 V CA -0.347 61.777 62.300 -0.293 0.000 0.908 11 V CB 0.914 32.668 31.823 -0.115 0.000 0.985 11 V HN 0.633 nan 8.190 nan 0.000 0.454 12 F N 1.482 121.444 119.950 0.021 0.000 2.611 12 F HA 0.761 5.285 4.527 -0.005 0.000 0.324 12 F C 0.457 176.395 175.800 0.230 0.000 1.061 12 F CA -0.966 57.077 58.000 0.071 0.000 0.954 12 F CB 1.630 40.552 39.000 -0.129 0.000 1.301 12 F HN 0.493 nan 8.300 nan 0.000 0.482 13 A N 1.345 124.425 122.820 0.433 0.000 2.347 13 A HA 0.682 5.000 4.320 -0.004 0.000 0.287 13 A C -0.301 177.510 177.584 0.377 0.000 1.199 13 A CA -0.298 51.929 52.037 0.318 0.000 0.851 13 A CB -0.475 18.655 19.000 0.217 0.000 1.118 13 A HN 0.853 nan 8.150 nan 0.000 0.525 14 A N 2.393 125.341 122.820 0.214 0.000 2.301 14 A HA 0.527 4.845 4.320 -0.004 0.000 0.298 14 A C 0.830 178.374 177.584 -0.068 0.000 1.185 14 A CA -0.247 51.750 52.037 -0.067 0.000 0.830 14 A CB 0.440 19.256 19.000 -0.306 0.000 1.112 14 A HN 0.909 nan 8.150 nan 0.000 0.508 15 E N 0.737 120.875 120.200 -0.103 0.000 2.076 15 E HA 0.012 4.360 4.350 -0.004 0.000 0.190 15 E C 0.394 176.937 176.600 -0.095 0.000 0.979 15 E CA 1.799 58.163 56.400 -0.060 0.000 0.807 15 E CB 0.014 29.694 29.700 -0.033 0.000 0.761 15 E HN 1.047 nan 8.360 nan 0.000 0.454 16 C N -2.222 116.976 119.300 -0.171 0.000 3.231 16 C HA 0.537 4.995 4.460 -0.004 0.000 0.343 16 C C -0.644 174.201 174.990 -0.240 0.000 1.349 16 C CA -1.606 57.323 59.018 -0.149 0.000 1.209 16 C CB 0.002 27.695 27.740 -0.078 0.000 1.475 16 C HN 0.115 nan 8.230 nan 0.000 0.460 17 I N 1.809 122.255 120.570 -0.207 0.000 2.353 17 I HA 0.318 4.486 4.170 -0.004 0.000 0.293 17 I C 0.326 176.312 176.117 -0.219 0.000 0.992 17 I CA -0.393 60.705 61.300 -0.336 0.000 1.268 17 I CB 1.692 39.386 38.000 -0.510 0.000 1.387 17 I HN 0.640 nan 8.210 nan 0.000 0.478 18 L N 4.078 125.132 121.223 -0.281 0.000 2.408 18 L HA 0.231 4.569 4.340 -0.004 0.000 0.215 18 L C 0.677 177.561 176.870 0.022 0.000 1.081 18 L CA 0.831 55.604 54.840 -0.112 0.000 0.840 18 L CB 0.072 42.014 42.059 -0.196 0.000 1.002 18 L HN 0.631 nan 8.230 nan 0.000 0.468 19 S N -1.347 114.252 115.700 -0.168 0.000 2.595 19 S HA 0.473 4.941 4.470 -0.004 0.000 0.270 19 S C -1.641 172.972 174.600 0.023 0.000 1.145 19 S CA -0.845 57.417 58.200 0.105 0.000 0.825 19 S CB 1.180 64.460 63.200 0.134 0.000 1.107 19 S HN 0.024 nan 8.310 nan 0.000 0.461 20 K N 1.382 121.969 120.400 0.311 0.000 2.426 20 K HA 0.719 5.037 4.320 -0.004 0.000 0.251 20 K C -0.958 175.727 176.600 0.143 0.000 0.941 20 K CA -0.739 55.640 56.287 0.155 0.000 0.808 20 K CB 1.424 34.041 32.500 0.194 0.000 1.265 20 K HN 0.818 nan 8.250 nan 0.000 0.432 21 R N 3.089 123.546 120.500 -0.072 0.000 2.799 21 R HA 0.482 4.819 4.340 -0.004 0.000 0.270 21 R C -1.460 174.695 176.300 -0.242 0.000 1.010 21 R CA -1.020 54.942 56.100 -0.230 0.000 0.916 21 R CB 0.985 30.929 30.300 -0.593 0.000 1.228 21 R HN 0.414 nan 8.270 nan 0.000 0.469 22 L N 1.805 122.910 121.223 -0.197 0.000 2.272 22 L HA 0.561 4.899 4.340 -0.004 0.000 0.289 22 L C -0.186 176.571 176.870 -0.188 0.000 1.032 22 L CA -0.660 54.084 54.840 -0.161 0.000 0.810 22 L CB 1.472 43.471 42.059 -0.101 0.000 1.205 22 L HN 0.620 nan 8.230 nan 0.000 0.422 23 R N 4.314 124.707 120.500 -0.177 0.000 2.502 23 R HA 0.253 4.591 4.340 -0.004 0.000 0.300 23 R C -0.542 175.694 176.300 -0.108 0.000 0.984 23 R CA -0.669 55.330 56.100 -0.168 0.000 0.882 23 R CB 0.953 31.119 30.300 -0.224 0.000 1.180 23 R HN 0.377 nan 8.270 nan 0.000 0.444 24 K N 2.561 122.909 120.400 -0.086 0.000 3.071 24 K HA -0.217 4.101 4.320 -0.004 0.000 0.262 24 K C 0.473 177.045 176.600 -0.047 0.000 0.977 24 K CA 1.253 57.505 56.287 -0.058 0.000 0.721 24 K CB -1.667 30.803 32.500 -0.051 0.000 1.293 24 K HN 1.184 nan 8.250 nan 0.000 0.475 25 G N -0.724 108.046 108.800 -0.049 0.000 2.162 25 G HA2 -0.350 3.608 3.960 -0.004 0.000 0.260 25 G HA3 -0.350 3.608 3.960 -0.004 0.000 0.260 25 G C -0.070 174.811 174.900 -0.032 0.000 0.976 25 G CA 0.940 46.019 45.100 -0.036 0.000 0.655 25 G HN 0.388 nan 8.290 nan 0.000 0.533 26 K N -0.296 120.077 120.400 -0.046 0.000 2.316 26 K HA 0.639 4.957 4.320 -0.004 0.000 0.251 26 K C 0.153 176.712 176.600 -0.068 0.000 0.934 26 K CA -0.930 55.336 56.287 -0.035 0.000 0.802 26 K CB 1.995 34.484 32.500 -0.019 0.000 1.171 26 K HN 0.108 nan 8.250 nan 0.000 0.426 27 L N 2.625 123.814 121.223 -0.058 0.000 2.380 27 L HA 0.232 4.570 4.340 -0.004 0.000 0.273 27 L C 0.112 176.863 176.870 -0.198 0.000 1.138 27 L CA 0.259 55.008 54.840 -0.152 0.000 0.832 27 L CB 0.533 42.521 42.059 -0.119 0.000 1.124 27 L HN 0.546 nan 8.230 nan 0.000 0.454 28 E N 1.997 121.994 120.200 -0.338 0.000 2.367 28 E HA 0.479 4.827 4.350 -0.004 0.000 0.273 28 E C -1.791 174.635 176.600 -0.291 0.000 0.903 28 E CA -0.799 55.501 56.400 -0.167 0.000 0.764 28 E CB 2.454 32.182 29.700 0.046 0.000 1.252 28 E HN 0.276 nan 8.360 nan 0.000 0.446 29 Y N 0.758 121.191 120.300 0.222 0.000 2.376 29 Y HA 0.339 4.890 4.550 0.001 0.000 0.340 29 Y C -0.580 175.162 175.900 -0.264 0.000 0.965 29 Y CA -1.010 57.065 58.100 -0.042 0.000 1.078 29 Y CB 1.321 39.649 38.460 -0.220 0.000 1.193 29 Y HN 0.335 nan 8.280 nan 0.000 0.452 30 L N 4.634 125.480 121.223 -0.629 0.000 2.281 30 L HA 0.575 4.913 4.340 -0.004 0.000 0.285 30 L C -0.963 175.513 176.870 -0.657 0.000 1.074 30 L CA -0.296 53.905 54.840 -1.066 0.000 0.817 30 L CB 0.414 41.493 42.059 -1.633 0.000 1.168 30 L HN 0.444 nan 8.230 nan 0.000 0.434 31 V N 4.903 124.444 119.914 -0.622 0.000 2.435 31 V HA 0.422 4.539 4.120 -0.004 0.000 0.290 31 V C -0.076 175.547 176.094 -0.786 0.000 1.030 31 V CA -0.923 60.920 62.300 -0.761 0.000 0.881 31 V CB 1.465 32.615 31.823 -1.121 0.000 0.983 31 V HN 0.713 nan 8.190 nan 0.000 0.445 32 K N 4.369 124.412 120.400 -0.595 0.000 2.258 32 K HA 0.314 4.632 4.320 -0.004 0.000 0.284 32 K C -1.315 175.030 176.600 -0.425 0.000 1.051 32 K CA -0.109 55.947 56.287 -0.384 0.000 0.923 32 K CB 0.426 32.810 32.500 -0.192 0.000 1.046 32 K HN 0.542 nan 8.250 nan 0.000 0.474 33 W N 4.390 125.667 121.300 -0.038 0.000 2.417 33 W HA 0.406 5.067 4.660 0.001 0.000 0.317 33 W C 0.472 177.060 176.519 0.115 0.000 1.121 33 W CA -0.939 56.395 57.345 -0.019 0.000 1.208 33 W CB 0.887 30.224 29.460 -0.206 0.000 1.253 33 W HN 0.432 nan 8.180 nan 0.000 0.533 34 R N 1.742 122.460 120.500 0.364 0.000 2.489 34 R HA 0.338 4.676 4.340 -0.004 0.000 0.287 34 R C 1.217 177.741 176.300 0.375 0.000 1.053 34 R CA 1.448 57.719 56.100 0.285 0.000 1.036 34 R CB 0.063 30.491 30.300 0.213 0.000 0.966 34 R HN 0.913 nan 8.270 nan 0.000 0.432 35 G N 2.946 111.893 108.800 0.244 0.000 2.176 35 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.253 35 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.253 35 G C -0.885 173.990 174.900 -0.041 0.000 0.979 35 G CA 0.170 45.337 45.100 0.112 0.000 0.641 35 G HN 0.593 nan 8.290 nan 0.000 0.530 36 W N 1.194 122.532 121.300 0.063 0.000 2.819 36 W HA 0.698 5.356 4.660 -0.004 0.000 0.337 36 W C 0.769 177.350 176.519 0.104 0.000 1.077 36 W CA -0.266 57.108 57.345 0.048 0.000 1.226 36 W CB 1.351 30.832 29.460 0.036 0.000 1.419 36 W HN 0.520 nan 8.180 nan 0.000 0.502 37 S N 0.270 116.169 115.700 0.332 0.000 2.596 37 S HA 0.077 4.545 4.470 -0.004 0.000 0.260 37 S C 1.314 176.066 174.600 0.255 0.000 1.336 37 S CA 0.199 58.545 58.200 0.243 0.000 0.993 37 S CB 1.041 64.360 63.200 0.199 0.000 0.923 37 S HN 0.613 nan 8.310 nan 0.000 0.567 38 S N 0.777 116.559 115.700 0.136 0.000 2.469 38 S HA -0.114 4.353 4.470 -0.004 0.000 0.238 38 S C 1.394 176.022 174.600 0.047 0.000 0.998 38 S CA 0.853 59.098 58.200 0.075 0.000 0.957 38 S CB -0.630 62.586 63.200 0.027 0.000 0.764 38 S HN 0.780 nan 8.310 nan 0.000 0.514 39 K N 0.410 120.835 120.400 0.042 0.000 2.280 39 K HA -0.055 4.263 4.320 -0.004 0.000 0.202 39 K C 1.165 177.603 176.600 -0.270 0.000 1.047 39 K CA 1.192 57.414 56.287 -0.108 0.000 0.942 39 K CB -0.218 32.193 32.500 -0.149 0.000 0.739 39 K HN 0.620 nan 8.250 nan 0.000 0.457 40 H N 0.088 119.237 119.070 0.132 0.000 2.542 40 H HA 0.150 4.703 4.556 -0.004 0.000 0.283 40 H C -0.163 175.236 175.328 0.118 0.000 1.059 40 H CA -0.339 55.779 56.048 0.116 0.000 1.162 40 H CB 0.183 30.075 29.762 0.216 0.000 1.539 40 H HN 0.079 nan 8.280 nan 0.000 0.543 41 N N 2.319 121.091 118.700 0.120 0.000 2.407 41 N HA -0.040 4.698 4.740 -0.004 0.000 0.250 41 N C 0.302 175.800 175.510 -0.020 0.000 1.236 41 N CA 0.386 53.434 53.050 -0.003 0.000 0.879 41 N CB 0.827 39.222 38.487 -0.154 0.000 1.088 41 N HN 0.312 nan 8.380 nan 0.000 0.450 42 S N 0.016 115.711 115.700 -0.009 0.000 2.570 42 S HA 0.550 5.018 4.470 -0.004 0.000 0.286 42 S C -1.224 173.308 174.600 -0.114 0.000 1.099 42 S CA -1.028 57.194 58.200 0.036 0.000 0.913 42 S CB 0.989 64.323 63.200 0.224 0.000 1.085 42 S HN 0.492 nan 8.310 nan 0.000 0.480 43 W N 1.548 122.868 121.300 0.034 0.000 2.335 43 W HA 0.528 5.184 4.660 -0.005 0.000 0.306 43 W C 0.387 176.928 176.519 0.038 0.000 1.216 43 W CA -0.040 57.305 57.345 0.001 0.000 1.237 43 W CB 0.795 30.238 29.460 -0.028 0.000 1.243 43 W HN 0.536 nan 8.180 nan 0.000 0.493 44 E N 4.793 125.152 120.200 0.266 0.000 2.288 44 E HA 0.364 4.712 4.350 -0.004 0.000 0.268 44 E C -2.360 174.383 176.600 0.238 0.000 0.885 44 E CA -2.270 54.264 56.400 0.224 0.000 0.767 44 E CB 1.548 31.370 29.700 0.204 0.000 1.220 44 E HN 0.056 nan 8.360 nan 0.000 0.427 45 P HA 0.019 nan 4.420 nan 0.000 0.272 45 P C 0.581 178.019 177.300 0.231 0.000 1.230 45 P CA 0.053 63.266 63.100 0.188 0.000 0.788 45 P CB 1.205 32.978 31.700 0.122 0.000 0.949 46 E N 1.637 122.003 120.200 0.276 0.000 2.171 46 E HA -0.237 4.111 4.350 -0.004 0.000 0.197 46 E C 1.539 178.183 176.600 0.074 0.000 0.997 46 E CA 1.219 57.717 56.400 0.163 0.000 0.810 46 E CB -0.024 29.776 29.700 0.167 0.000 0.738 46 E HN 0.486 nan 8.360 nan 0.000 0.467 47 E N 0.148 120.400 120.200 0.086 0.000 2.401 47 E HA -0.190 4.158 4.350 -0.004 0.000 0.199 47 E C 0.943 177.582 176.600 0.065 0.000 1.023 47 E CA 0.815 57.252 56.400 0.061 0.000 0.859 47 E CB -0.186 29.548 29.700 0.057 0.000 0.780 47 E HN 0.219 nan 8.360 nan 0.000 0.523 48 N N 0.431 119.184 118.700 0.088 0.000 2.353 48 N HA 0.090 4.828 4.740 -0.004 0.000 0.185 48 N C -0.137 175.431 175.510 0.098 0.000 1.098 48 N CA 0.129 53.244 53.050 0.109 0.000 0.872 48 N CB 0.397 38.975 38.487 0.151 0.000 0.970 48 N HN 0.152 nan 8.380 nan 0.000 0.467 49 I N 2.070 122.663 120.570 0.039 0.000 2.256 49 I HA 0.120 4.288 4.170 -0.004 0.000 0.294 49 I C 1.273 177.380 176.117 -0.017 0.000 1.127 49 I CA -0.041 61.245 61.300 -0.023 0.000 1.247 49 I CB -0.007 37.910 38.000 -0.138 0.000 1.460 49 I HN -0.024 nan 8.210 nan 0.000 0.511 50 L N 2.719 123.952 121.223 0.016 0.000 2.127 50 L HA 0.076 4.414 4.340 -0.004 0.000 0.203 50 L C 1.145 178.016 176.870 0.000 0.000 1.080 50 L CA 0.748 55.597 54.840 0.016 0.000 0.768 50 L CB -0.057 42.024 42.059 0.036 0.000 0.924 50 L HN 0.485 nan 8.230 nan 0.000 0.444 51 D N 1.267 121.665 120.400 -0.003 0.000 2.317 51 D HA 0.063 4.701 4.640 -0.004 0.000 0.252 51 D C -1.577 174.706 176.300 -0.028 0.000 1.174 51 D CA -1.690 52.304 54.000 -0.010 0.000 0.866 51 D CB 1.807 42.605 40.800 -0.003 0.000 1.127 51 D HN -0.030 nan 8.370 nan 0.000 0.467 52 P HA -0.085 nan 4.420 nan 0.000 0.225 52 P C 1.081 178.363 177.300 -0.028 0.000 1.148 52 P CA 0.584 63.667 63.100 -0.029 0.000 0.779 52 P CB 0.404 32.094 31.700 -0.016 0.000 0.780 53 R N -0.490 119.997 120.500 -0.022 0.000 2.152 53 R HA -0.013 4.325 4.340 -0.004 0.000 0.232 53 R C 2.505 178.791 176.300 -0.023 0.000 1.117 53 R CA 0.811 56.901 56.100 -0.016 0.000 0.981 53 R CB -0.778 29.515 30.300 -0.011 0.000 0.870 53 R HN 0.250 nan 8.270 nan 0.000 0.451 54 L N 0.323 121.518 121.223 -0.047 0.000 2.017 54 L HA -0.207 4.131 4.340 -0.004 0.000 0.208 54 L C 2.277 179.117 176.870 -0.051 0.000 1.073 54 L CA 1.389 56.186 54.840 -0.071 0.000 0.745 54 L CB -0.335 41.648 42.059 -0.127 0.000 0.894 54 L HN 0.199 nan 8.230 nan 0.000 0.432 55 L N -1.100 120.075 121.223 -0.080 0.000 2.179 55 L HA -0.176 4.162 4.340 -0.004 0.000 0.208 55 L C 2.472 179.371 176.870 0.048 0.000 1.096 55 L CA 0.346 55.164 54.840 -0.036 0.000 0.779 55 L CB -0.271 41.706 42.059 -0.137 0.000 0.922 55 L HN 0.232 nan 8.230 nan 0.000 0.443 56 L N 0.390 121.620 121.223 0.012 0.000 1.990 56 L HA -0.230 4.108 4.340 -0.004 0.000 0.213 56 L C 2.654 179.539 176.870 0.026 0.000 1.072 56 L CA 2.198 57.047 54.840 0.014 0.000 0.755 56 L CB -0.581 41.479 42.059 0.001 0.000 0.889 56 L HN 0.170 nan 8.230 nan 0.000 0.432 57 A N -1.220 121.621 122.820 0.035 0.000 1.902 57 A HA -0.258 4.060 4.320 -0.004 0.000 0.217 57 A C 2.262 179.889 177.584 0.073 0.000 1.181 57 A CA 1.709 53.769 52.037 0.039 0.000 0.623 57 A CB -1.202 17.819 19.000 0.035 0.000 0.818 57 A HN 0.554 nan 8.150 nan 0.000 0.443 58 F N 0.752 120.677 119.950 -0.040 0.000 2.202 58 F HA -0.189 4.335 4.527 -0.005 0.000 0.301 58 F C 2.206 178.006 175.800 0.000 0.000 1.082 58 F CA 2.178 60.165 58.000 -0.021 0.000 1.313 58 F CB -0.210 38.775 39.000 -0.025 0.000 1.024 58 F HN 0.334 nan 8.300 nan 0.000 0.495 59 Q N 0.271 120.018 119.800 -0.088 0.000 2.408 59 Q HA 0.115 4.453 4.340 -0.004 0.000 0.205 59 Q C 1.122 177.050 176.000 -0.120 0.000 0.919 59 Q CA 0.530 56.243 55.803 -0.150 0.000 0.932 59 Q CB 0.014 28.741 28.738 -0.018 0.000 1.058 59 Q HN 0.366 nan 8.270 nan 0.000 0.517 60 K N 0.000 120.349 120.400 -0.085 0.000 2.780 60 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 60 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 60 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 60 K HN 0.000 nan 8.250 nan 0.000 0.543