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 2f8x_1_M DATA FIRST_RESID 16 DATA SEQUENCE HSAVMERLRR RIELCRRHHS TCEARYEAVS PERLELERQH TFALHQRCIQ DATA SEQUENCE AKAKR 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 16 H HA 0.000 nan 4.556 nan 0.000 0.296 16 H C 0.000 175.327 175.328 -0.001 0.000 0.993 16 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 16 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 17 S N 0.577 116.351 115.700 0.123 0.000 2.406 17 S HA -0.019 4.451 4.470 0.000 0.000 0.228 17 S C 2.121 176.744 174.600 0.040 0.000 1.020 17 S CA 1.106 59.340 58.200 0.056 0.000 0.965 17 S CB -0.069 63.157 63.200 0.043 0.000 0.798 17 S HN 0.475 nan 8.310 nan 0.000 0.488 18 A N 0.465 123.313 122.820 0.047 0.000 1.898 18 A HA 0.005 4.325 4.320 0.000 0.000 0.216 18 A C 2.339 179.942 177.584 0.031 0.000 1.181 18 A CA 1.614 53.670 52.037 0.032 0.000 0.620 18 A CB -1.108 17.910 19.000 0.029 0.000 0.819 18 A HN 0.465 nan 8.150 nan 0.000 0.442 19 V N -0.814 119.128 119.914 0.047 0.000 2.379 19 V HA -0.203 3.917 4.120 0.000 0.000 0.245 19 V C 2.349 178.450 176.094 0.010 0.000 1.044 19 V CA 2.683 65.005 62.300 0.037 0.000 1.036 19 V CB -0.290 31.575 31.823 0.070 0.000 0.664 19 V HN 0.555 nan 8.190 nan 0.000 0.453 20 M N 0.568 120.167 119.600 -0.001 0.000 2.117 20 M HA -0.165 4.315 4.480 0.000 0.000 0.262 20 M C 2.098 178.390 176.300 -0.014 0.000 1.065 20 M CA 2.460 57.742 55.300 -0.030 0.000 1.114 20 M CB -0.780 31.793 32.600 -0.045 0.000 1.361 20 M HN 0.594 nan 8.290 nan 0.000 0.408 21 E N -0.216 119.984 120.200 -0.001 0.000 2.153 21 E HA -0.290 4.060 4.350 0.000 0.000 0.194 21 E C 2.114 178.714 176.600 0.000 0.000 0.988 21 E CA 1.485 57.886 56.400 0.001 0.000 0.811 21 E CB -0.245 29.459 29.700 0.007 0.000 0.746 21 E HN 0.655 nan 8.360 nan 0.000 0.466 22 R N 0.679 121.180 120.500 0.002 0.000 2.115 22 R HA -0.085 4.255 4.340 0.000 0.000 0.226 22 R C 2.489 178.787 176.300 -0.003 0.000 1.100 22 R CA 0.921 57.022 56.100 0.001 0.000 0.980 22 R CB -0.441 29.862 30.300 0.004 0.000 0.875 22 R HN 0.276 nan 8.270 nan 0.000 0.445 23 L N 1.326 122.544 121.223 -0.008 0.000 2.056 23 L HA -0.089 4.251 4.340 0.000 0.000 0.207 23 L C 2.148 179.011 176.870 -0.011 0.000 1.078 23 L CA 1.705 56.537 54.840 -0.013 0.000 0.749 23 L CB -0.514 41.532 42.059 -0.022 0.000 0.901 23 L HN 0.300 nan 8.230 nan 0.000 0.433 24 R N -0.414 120.079 120.500 -0.011 0.000 2.081 24 R HA -0.218 4.122 4.340 0.000 0.000 0.235 24 R C 2.318 178.617 176.300 -0.003 0.000 1.131 24 R CA 1.652 57.747 56.100 -0.008 0.000 0.960 24 R CB -0.436 29.860 30.300 -0.007 0.000 0.856 24 R HN 0.365 nan 8.270 nan 0.000 0.436 25 R N 1.217 121.716 120.500 -0.002 0.000 2.096 25 R HA -0.152 4.188 4.340 0.000 0.000 0.235 25 R C 2.371 178.672 176.300 0.002 0.000 1.127 25 R CA 1.625 57.726 56.100 0.001 0.000 0.968 25 R CB -0.096 30.204 30.300 0.002 0.000 0.861 25 R HN 0.099 nan 8.270 nan 0.000 0.440 26 R N 0.310 120.809 120.500 -0.001 0.000 2.073 26 R HA -0.038 4.302 4.340 0.000 0.000 0.229 26 R C 2.151 178.451 176.300 0.001 0.000 1.120 26 R CA 1.548 57.646 56.100 -0.002 0.000 0.967 26 R CB -0.240 30.057 30.300 -0.006 0.000 0.862 26 R HN 0.270 nan 8.270 nan 0.000 0.436 27 I N 0.915 121.485 120.570 -0.001 0.000 2.226 27 I HA -0.220 3.950 4.170 0.000 0.000 0.245 27 I C 2.320 178.443 176.117 0.010 0.000 1.100 27 I CA 1.451 62.751 61.300 0.000 0.000 1.374 27 I CB -0.304 37.692 38.000 -0.007 0.000 1.057 27 I HN 0.329 nan 8.210 nan 0.000 0.413 28 E N 1.441 121.647 120.200 0.010 0.000 2.153 28 E HA -0.234 4.116 4.350 0.000 0.000 0.194 28 E C 2.170 178.788 176.600 0.031 0.000 0.988 28 E CA 1.219 57.629 56.400 0.018 0.000 0.811 28 E CB -0.263 29.445 29.700 0.014 0.000 0.746 28 E HN 0.378 nan 8.360 nan 0.000 0.466 29 L N -0.049 121.191 121.223 0.028 0.000 2.056 29 L HA -0.151 4.189 4.340 0.000 0.000 0.207 29 L C 2.032 178.943 176.870 0.068 0.000 1.078 29 L CA 1.667 56.530 54.840 0.038 0.000 0.749 29 L CB -0.861 41.207 42.059 0.016 0.000 0.901 29 L HN 0.385 nan 8.230 nan 0.000 0.433 30 C N -0.070 119.263 119.300 0.055 0.000 2.429 30 C HA -0.170 4.290 4.460 0.000 0.000 0.277 30 C C 2.839 177.911 174.990 0.136 0.000 1.262 30 C CA 0.893 59.964 59.018 0.089 0.000 1.733 30 C CB -0.981 26.788 27.740 0.048 0.000 2.010 30 C HN 0.514 nan 8.230 nan 0.000 0.483 31 R N 0.636 121.184 120.500 0.080 0.000 2.081 31 R HA -0.082 4.258 4.340 0.000 0.000 0.235 31 R C 2.569 178.936 176.300 0.112 0.000 1.131 31 R CA 1.233 57.375 56.100 0.069 0.000 0.960 31 R CB -0.365 29.953 30.300 0.030 0.000 0.856 31 R HN 0.333 nan 8.270 nan 0.000 0.436 32 R N -0.681 119.879 120.500 0.100 0.000 2.115 32 R HA -0.135 4.205 4.340 0.000 0.000 0.226 32 R C 1.931 178.300 176.300 0.114 0.000 1.100 32 R CA 1.911 58.066 56.100 0.092 0.000 0.980 32 R CB -0.452 29.890 30.300 0.071 0.000 0.875 32 R HN 0.421 nan 8.270 nan 0.000 0.445 33 H N -0.876 118.226 119.070 0.053 0.000 2.423 33 H HA -0.121 4.435 4.556 0.000 0.000 0.297 33 H C 1.965 177.320 175.328 0.045 0.000 1.075 33 H CA 2.308 58.380 56.048 0.040 0.000 1.342 33 H CB -0.202 29.581 29.762 0.035 0.000 1.395 33 H HN 0.404 nan 8.280 nan 0.000 0.530 34 H N -0.701 118.330 119.070 -0.064 0.000 2.357 34 H HA -0.077 4.479 4.556 0.000 0.000 0.301 34 H C 2.557 177.814 175.328 -0.117 0.000 1.082 34 H CA 1.903 57.877 56.048 -0.124 0.000 1.342 34 H CB -0.305 29.443 29.762 -0.024 0.000 1.389 34 H HN 0.349 nan 8.280 nan 0.000 0.511 35 S N -1.059 114.673 115.700 0.054 0.000 2.382 35 S HA -0.177 4.293 4.470 0.000 0.000 0.228 35 S C 2.022 176.575 174.600 -0.078 0.000 1.027 35 S CA 1.821 60.032 58.200 0.019 0.000 0.991 35 S CB -0.650 62.588 63.200 0.062 0.000 0.823 35 S HN 0.582 nan 8.310 nan 0.000 0.469 36 T N 1.125 115.616 114.554 -0.104 0.000 2.812 36 T HA -0.054 4.296 4.350 0.000 0.000 0.264 36 T C 2.016 176.620 174.700 -0.159 0.000 1.042 36 T CA 1.432 63.469 62.100 -0.106 0.000 1.140 36 T CB -0.818 68.000 68.868 -0.084 0.000 0.870 36 T HN 0.574 nan 8.240 nan 0.000 0.445 37 C N 1.290 120.417 119.300 -0.290 0.000 2.440 37 C HA -0.008 4.452 4.460 0.000 0.000 0.278 37 C C 2.732 177.603 174.990 -0.199 0.000 1.295 37 C CA 0.371 59.226 59.018 -0.272 0.000 1.738 37 C CB -0.935 26.562 27.740 -0.405 0.000 1.987 37 C HN 0.659 nan 8.230 nan 0.000 0.492 38 E N 1.133 121.170 120.200 -0.270 0.000 2.072 38 E HA -0.142 4.208 4.350 0.000 0.000 0.191 38 E C 2.225 178.812 176.600 -0.021 0.000 0.985 38 E CA 1.233 57.536 56.400 -0.162 0.000 0.801 38 E CB -0.170 29.404 29.700 -0.211 0.000 0.750 38 E HN 0.576 nan 8.360 nan 0.000 0.452 39 A N 0.962 123.756 122.820 -0.042 0.000 1.969 39 A HA -0.131 4.189 4.320 0.000 0.000 0.218 39 A C 2.155 179.741 177.584 0.003 0.000 1.169 39 A CA 1.194 53.225 52.037 -0.010 0.000 0.635 39 A CB -0.404 18.586 19.000 -0.016 0.000 0.810 39 A HN 0.145 nan 8.150 nan 0.000 0.445 40 R N -2.299 118.200 120.500 -0.002 0.000 2.092 40 R HA -0.145 4.195 4.340 0.000 0.000 0.231 40 R C 2.026 178.359 176.300 0.055 0.000 1.119 40 R CA 1.684 57.792 56.100 0.014 0.000 0.970 40 R CB -0.362 29.941 30.300 0.004 0.000 0.864 40 R HN 0.663 nan 8.270 nan 0.000 0.440 41 Y N 1.113 121.371 120.300 -0.070 0.000 2.220 41 Y HA -0.177 4.373 4.550 0.000 0.000 0.291 41 Y C 2.088 177.962 175.900 -0.043 0.000 1.129 41 Y CA 1.697 59.763 58.100 -0.057 0.000 1.161 41 Y CB 0.025 38.442 38.460 -0.071 0.000 0.997 41 Y HN -0.004 nan 8.280 nan 0.000 0.522 42 E N -0.068 120.169 120.200 0.061 0.000 2.072 42 E HA -0.121 4.229 4.350 0.000 0.000 0.191 42 E C 2.305 178.866 176.600 -0.065 0.000 0.985 42 E CA 1.275 57.662 56.400 -0.021 0.000 0.801 42 E CB -0.521 29.195 29.700 0.026 0.000 0.750 42 E HN 0.473 nan 8.360 nan 0.000 0.452 43 A N -0.065 122.731 122.820 -0.041 0.000 1.986 43 A HA -0.170 4.150 4.320 0.000 0.000 0.220 43 A C 2.219 179.762 177.584 -0.068 0.000 1.171 43 A CA 1.646 53.657 52.037 -0.043 0.000 0.640 43 A CB -0.388 18.596 19.000 -0.027 0.000 0.811 43 A HN 0.186 nan 8.150 nan 0.000 0.451 44 V N -0.090 119.763 119.914 -0.102 0.000 3.506 44 V HA -0.081 4.039 4.120 0.000 0.000 0.263 44 V C 2.565 178.559 176.094 -0.167 0.000 1.203 44 V CA 1.309 63.537 62.300 -0.120 0.000 1.133 44 V CB -0.262 31.490 31.823 -0.119 0.000 0.802 44 V HN 0.768 nan 8.190 nan 0.000 0.459 45 S N 1.845 117.418 115.700 -0.211 0.000 2.359 45 S HA -0.180 4.290 4.470 0.000 0.000 0.223 45 S C 0.137 174.661 174.600 -0.128 0.000 1.039 45 S CA 2.250 60.319 58.200 -0.217 0.000 1.042 45 S CB -1.283 61.805 63.200 -0.186 0.000 0.915 45 S HN 0.466 nan 8.310 nan 0.000 0.439 46 P HA -0.097 nan 4.420 nan 0.000 0.216 46 P C 1.526 178.789 177.300 -0.061 0.000 1.153 46 P CA 1.600 64.661 63.100 -0.065 0.000 0.858 46 P CB -0.180 31.489 31.700 -0.052 0.000 0.789 47 E N -0.411 119.750 120.200 -0.065 0.000 2.077 47 E HA -0.252 4.098 4.350 0.000 0.000 0.193 47 E C 2.288 178.855 176.600 -0.055 0.000 0.989 47 E CA 0.956 57.324 56.400 -0.054 0.000 0.800 47 E CB -0.166 29.503 29.700 -0.052 0.000 0.746 47 E HN -0.004 nan 8.360 nan 0.000 0.452 48 R N 0.235 120.689 120.500 -0.076 0.000 2.073 48 R HA -0.139 4.201 4.340 0.000 0.000 0.229 48 R C 2.543 178.812 176.300 -0.050 0.000 1.120 48 R CA 1.215 57.272 56.100 -0.071 0.000 0.967 48 R CB -0.298 29.934 30.300 -0.113 0.000 0.862 48 R HN 0.264 nan 8.270 nan 0.000 0.436 49 L N 1.415 122.604 121.223 -0.057 0.000 2.093 49 L HA -0.095 4.245 4.340 0.000 0.000 0.208 49 L C 2.140 178.997 176.870 -0.021 0.000 1.085 49 L CA 1.896 56.715 54.840 -0.035 0.000 0.755 49 L CB -0.558 41.476 42.059 -0.041 0.000 0.904 49 L HN 0.223 nan 8.230 nan 0.000 0.435 50 E N -0.407 119.776 120.200 -0.028 0.000 2.152 50 E HA -0.181 4.169 4.350 0.000 0.000 0.192 50 E C 2.102 178.697 176.600 -0.009 0.000 0.983 50 E CA 1.059 57.444 56.400 -0.024 0.000 0.818 50 E CB -0.180 29.500 29.700 -0.033 0.000 0.758 50 E HN 0.463 nan 8.360 nan 0.000 0.467 51 L N 1.474 122.693 121.223 -0.007 0.000 2.141 51 L HA -0.101 4.239 4.340 0.000 0.000 0.209 51 L C 2.129 179.022 176.870 0.039 0.000 1.094 51 L CA 1.818 56.663 54.840 0.008 0.000 0.763 51 L CB -0.622 41.433 42.059 -0.007 0.000 0.908 51 L HN -0.019 nan 8.230 nan 0.000 0.437 52 E N -0.111 120.111 120.200 0.037 0.000 2.072 52 E HA -0.154 4.196 4.350 0.000 0.000 0.190 52 E C 2.339 178.999 176.600 0.101 0.000 0.982 52 E CA 1.249 57.694 56.400 0.075 0.000 0.803 52 E CB -0.095 29.636 29.700 0.052 0.000 0.755 52 E HN 0.405 nan 8.360 nan 0.000 0.453 53 R N 0.070 120.607 120.500 0.061 0.000 2.120 53 R HA -0.171 4.169 4.340 0.000 0.000 0.234 53 R C 2.483 178.844 176.300 0.102 0.000 1.123 53 R CA 1.500 57.636 56.100 0.060 0.000 0.975 53 R CB -0.323 29.985 30.300 0.013 0.000 0.866 53 R HN 0.375 nan 8.270 nan 0.000 0.446 54 Q N 0.230 120.087 119.800 0.094 0.000 2.084 54 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 54 Q C 2.051 178.197 176.000 0.243 0.000 0.978 54 Q CA 1.582 57.463 55.803 0.130 0.000 0.844 54 Q CB -0.114 28.673 28.738 0.082 0.000 0.898 54 Q HN 0.548 nan 8.270 nan 0.000 0.426 55 H N -1.016 118.112 119.070 0.096 0.000 2.363 55 H HA -0.060 4.496 4.556 0.000 0.000 0.301 55 H C 1.596 176.985 175.328 0.101 0.000 1.074 55 H CA 1.510 57.611 56.048 0.087 0.000 1.354 55 H CB 0.362 30.155 29.762 0.052 0.000 1.397 55 H HN 0.303 nan 8.280 nan 0.000 0.516 56 T N 0.922 115.520 114.554 0.073 0.000 2.788 56 T HA -0.179 4.171 4.350 0.000 0.000 0.268 56 T C 1.619 176.360 174.700 0.068 0.000 1.044 56 T CA 1.352 63.455 62.100 0.004 0.000 1.139 56 T CB -0.554 68.346 68.868 0.054 0.000 0.867 56 T HN 0.295 nan 8.240 nan 0.000 0.454 57 F N 2.278 122.217 119.950 -0.018 0.000 2.134 57 F HA -0.015 4.512 4.527 0.000 0.000 0.299 57 F C 2.404 178.220 175.800 0.026 0.000 1.097 57 F CA 0.976 58.976 58.000 0.000 0.000 1.264 57 F CB -0.737 38.260 39.000 -0.005 0.000 1.001 57 F HN 0.140 nan 8.300 nan 0.000 0.479 58 A N 0.846 123.661 122.820 -0.008 0.000 1.902 58 A HA -0.137 4.183 4.320 0.000 0.000 0.217 58 A C 2.346 179.819 177.584 -0.184 0.000 1.181 58 A CA 1.898 53.856 52.037 -0.131 0.000 0.623 58 A CB -1.161 17.867 19.000 0.046 0.000 0.818 58 A HN 0.504 nan 8.150 nan 0.000 0.443 59 L N -1.525 119.589 121.223 -0.181 0.000 2.072 59 L HA -0.160 4.180 4.340 0.000 0.000 0.205 59 L C 2.738 179.531 176.870 -0.128 0.000 1.079 59 L CA 1.548 56.288 54.840 -0.166 0.000 0.752 59 L CB -0.896 41.040 42.059 -0.204 0.000 0.906 59 L HN 0.615 nan 8.230 nan 0.000 0.436 60 H N 0.494 119.452 119.070 -0.188 0.000 2.421 60 H HA -0.221 4.335 4.556 0.000 0.000 0.298 60 H C 2.181 177.384 175.328 -0.209 0.000 1.087 60 H CA 1.978 57.932 56.048 -0.156 0.000 1.330 60 H CB 0.292 29.994 29.762 -0.101 0.000 1.388 60 H HN 0.290 nan 8.280 nan 0.000 0.526 61 Q N 0.902 120.580 119.800 -0.203 0.000 2.079 61 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 61 Q C 2.638 178.509 176.000 -0.215 0.000 0.974 61 Q CA 1.462 57.100 55.803 -0.275 0.000 0.840 61 Q CB -0.160 28.279 28.738 -0.498 0.000 0.898 61 Q HN 0.325 nan 8.270 nan 0.000 0.430 62 R N -1.127 119.258 120.500 -0.192 0.000 2.115 62 R HA -0.092 4.248 4.340 0.000 0.000 0.230 62 R C 2.438 178.649 176.300 -0.149 0.000 1.111 62 R CA 1.166 57.181 56.100 -0.141 0.000 0.976 62 R CB -0.618 29.615 30.300 -0.110 0.000 0.870 62 R HN 0.426 nan 8.270 nan 0.000 0.445 63 C N 0.255 119.438 119.300 -0.196 0.000 2.422 63 C HA -0.061 4.399 4.460 0.000 0.000 0.279 63 C C 2.403 177.260 174.990 -0.222 0.000 1.305 63 C CA 0.336 59.230 59.018 -0.206 0.000 1.757 63 C CB -0.830 26.757 27.740 -0.256 0.000 1.962 63 C HN 0.450 nan 8.230 nan 0.000 0.499 64 I N 0.705 121.110 120.570 -0.275 0.000 2.286 64 I HA -0.150 4.020 4.170 0.000 0.000 0.245 64 I C 2.556 178.601 176.117 -0.121 0.000 1.104 64 I CA 1.655 62.831 61.300 -0.207 0.000 1.397 64 I CB -0.603 37.283 38.000 -0.191 0.000 1.072 64 I HN 0.417 nan 8.210 nan 0.000 0.417 65 Q N -0.418 119.317 119.800 -0.109 0.000 2.172 65 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 65 Q C 2.306 178.267 176.000 -0.066 0.000 0.964 65 Q CA 1.376 57.134 55.803 -0.074 0.000 0.855 65 Q CB -0.269 28.428 28.738 -0.068 0.000 0.918 65 Q HN 0.570 nan 8.270 nan 0.000 0.444 66 A N 1.142 123.916 122.820 -0.076 0.000 1.972 66 A HA -0.227 4.093 4.320 0.000 0.000 0.219 66 A C 2.000 179.551 177.584 -0.055 0.000 1.169 66 A CA 1.670 53.670 52.037 -0.062 0.000 0.635 66 A CB -0.265 18.695 19.000 -0.067 0.000 0.810 66 A HN 0.067 nan 8.150 nan 0.000 0.446 67 K N 0.076 120.437 120.400 -0.066 0.000 2.103 67 K HA 0.116 4.436 4.320 0.000 0.000 0.204 67 K C 1.933 178.508 176.600 -0.042 0.000 1.052 67 K CA 1.389 57.643 56.287 -0.055 0.000 0.945 67 K CB -0.494 31.967 32.500 -0.065 0.000 0.722 67 K HN 0.324 nan 8.250 nan 0.000 0.443 68 A N 0.541 123.336 122.820 -0.042 0.000 1.968 68 A HA -0.122 4.198 4.320 0.000 0.000 0.217 68 A C 2.046 179.614 177.584 -0.026 0.000 1.169 68 A CA 1.582 53.600 52.037 -0.031 0.000 0.638 68 A CB -0.442 18.540 19.000 -0.030 0.000 0.812 68 A HN 0.345 nan 8.150 nan 0.000 0.446 69 K N -0.080 120.303 120.400 -0.028 0.000 2.147 69 K HA -0.143 4.177 4.320 0.000 0.000 0.205 69 K C 1.530 178.118 176.600 -0.020 0.000 1.049 69 K CA 0.742 57.015 56.287 -0.024 0.000 0.936 69 K CB -0.138 32.347 32.500 -0.026 0.000 0.722 69 K HN 0.533 nan 8.250 nan 0.000 0.446 70 R N 0.000 120.487 120.500 -0.022 0.000 2.786 70 R HA 0.000 4.340 4.340 0.000 0.000 0.208 70 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 70 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535