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 1oco_1_Z 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 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.001 38.000 0.002 0.000 1.214 2 T N 3.780 118.335 114.554 0.002 0.000 2.945 2 T HA 1.022 5.372 4.350 0.000 0.000 0.286 2 T C -0.321 174.380 174.700 0.002 0.000 1.025 2 T CA -0.050 62.050 62.100 0.001 0.000 1.039 2 T CB 2.007 70.876 68.868 0.001 0.000 1.068 2 T HN 1.345 nan 8.240 nan 0.000 0.497 3 A N 1.445 124.265 122.820 0.001 0.000 2.589 3 A HA 0.645 4.965 4.320 0.000 0.000 0.296 3 A C -0.584 177.000 177.584 0.001 0.000 1.062 3 A CA -1.161 50.877 52.037 0.001 0.000 0.686 3 A CB 1.097 20.098 19.000 0.002 0.000 1.282 3 A HN 0.907 nan 8.150 nan 0.000 0.404 4 K N 1.695 122.095 120.400 0.001 0.000 2.397 4 K HA 0.327 4.647 4.320 0.000 0.000 0.265 4 K C -1.972 174.629 176.600 0.001 0.000 0.982 4 K CA -0.715 55.572 56.287 0.001 0.000 0.931 4 K CB 0.065 32.566 32.500 0.001 0.000 0.943 4 K HN 0.600 nan 8.250 nan 0.000 0.501 5 P HA 0.059 nan 4.420 nan 0.000 0.274 5 P C -1.025 176.275 177.300 0.000 0.000 1.237 5 P CA -0.461 62.639 63.100 0.000 0.000 0.793 5 P CB 0.631 32.331 31.700 -0.000 0.000 0.977 6 A N 2.321 125.141 122.820 0.000 0.000 2.580 6 A HA -0.082 4.238 4.320 0.000 0.000 0.244 6 A C 1.479 179.063 177.584 0.000 0.000 1.045 6 A CA 0.380 52.417 52.037 0.000 0.000 0.761 6 A CB -0.421 18.579 19.000 -0.000 0.000 0.962 6 A HN 0.550 nan 8.150 nan 0.000 0.512 7 K N 0.648 121.049 120.400 0.001 0.000 2.155 7 K HA -0.064 4.256 4.320 0.000 0.000 0.203 7 K C 0.535 177.135 176.600 0.001 0.000 1.052 7 K CA 1.689 57.976 56.287 0.001 0.000 0.948 7 K CB 0.069 32.570 32.500 0.001 0.000 0.728 7 K HN 0.922 nan 8.250 nan 0.000 0.448 8 T N 0.122 114.676 114.554 0.001 0.000 3.732 8 T HA 0.223 4.573 4.350 0.000 0.000 0.234 8 T C -2.589 172.111 174.700 -0.000 0.000 1.146 8 T CA -1.562 60.538 62.100 0.000 0.000 1.454 8 T CB 0.561 69.430 68.868 0.001 0.000 0.910 8 T HN -0.083 nan 8.240 nan 0.000 0.640 9 P HA 0.039 nan 4.420 nan 0.000 0.267 9 P C -0.505 176.794 177.300 -0.002 0.000 1.175 9 P CA 0.350 63.449 63.100 -0.002 0.000 0.763 9 P CB 0.381 32.080 31.700 -0.002 0.000 0.795 10 T N 1.310 115.862 114.554 -0.003 0.000 3.042 10 T HA 0.260 4.610 4.350 0.000 0.000 0.356 10 T C 0.593 175.288 174.700 -0.008 0.000 1.233 10 T CA -0.489 61.608 62.100 -0.005 0.000 1.038 10 T CB -0.141 68.724 68.868 -0.004 0.000 1.089 10 T HN 0.534 nan 8.240 nan 0.000 0.531 11 S N 3.652 119.347 115.700 -0.008 0.000 2.559 11 S HA 0.084 4.554 4.470 0.000 0.000 0.282 11 S C -1.521 173.071 174.600 -0.013 0.000 1.336 11 S CA -0.805 57.389 58.200 -0.009 0.000 1.037 11 S CB 0.528 63.723 63.200 -0.009 0.000 0.853 11 S HN 0.220 nan 8.310 nan 0.000 0.523 12 P HA -0.177 nan 4.420 nan 0.000 0.217 12 P C 1.136 178.422 177.300 -0.023 0.000 1.158 12 P CA 1.597 64.685 63.100 -0.020 0.000 0.887 12 P CB -0.031 31.658 31.700 -0.018 0.000 0.792 13 K N -0.046 120.343 120.400 -0.019 0.000 2.044 13 K HA -0.183 4.137 4.320 0.000 0.000 0.210 13 K C 2.040 178.628 176.600 -0.020 0.000 1.049 13 K CA 1.659 57.934 56.287 -0.020 0.000 0.927 13 K CB -0.979 31.512 32.500 -0.015 0.000 0.713 13 K HN 0.302 nan 8.250 nan 0.000 0.443 14 E N 0.582 120.772 120.200 -0.016 0.000 2.058 14 E HA -0.232 4.118 4.350 0.000 0.000 0.194 14 E C 2.247 178.835 176.600 -0.020 0.000 0.997 14 E CA 1.299 57.690 56.400 -0.014 0.000 0.801 14 E CB -0.082 29.613 29.700 -0.010 0.000 0.746 14 E HN 0.358 nan 8.360 nan 0.000 0.450 15 Q N 0.132 119.917 119.800 -0.024 0.000 2.061 15 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 15 Q C 2.341 178.310 176.000 -0.051 0.000 0.984 15 Q CA 1.351 57.135 55.803 -0.032 0.000 0.846 15 Q CB -0.270 28.448 28.738 -0.033 0.000 0.902 15 Q HN 0.255 nan 8.270 nan 0.000 0.421 16 A N 1.067 123.854 122.820 -0.054 0.000 1.917 16 A HA -0.217 4.103 4.320 0.000 0.000 0.219 16 A C 2.041 179.584 177.584 -0.069 0.000 1.182 16 A CA 1.381 53.375 52.037 -0.071 0.000 0.633 16 A CB -0.740 18.227 19.000 -0.055 0.000 0.819 16 A HN 0.322 nan 8.150 nan 0.000 0.448 17 I N -0.614 119.930 120.570 -0.043 0.000 2.142 17 I HA -0.206 3.964 4.170 0.000 0.000 0.240 17 I C 2.765 178.866 176.117 -0.027 0.000 1.078 17 I CA 1.271 62.553 61.300 -0.030 0.000 1.343 17 I CB -0.808 37.182 38.000 -0.016 0.000 1.046 17 I HN 0.403 nan 8.210 nan 0.000 0.405 18 G N 0.752 109.538 108.800 -0.023 0.000 2.442 18 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 18 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 18 G C 1.770 176.658 174.900 -0.020 0.000 1.141 18 G CA 0.496 45.592 45.100 -0.007 0.000 0.763 18 G HN 0.317 nan 8.290 nan 0.000 0.554 19 L N 0.505 121.678 121.223 -0.085 0.000 2.141 19 L HA -0.010 4.330 4.340 0.000 0.000 0.209 19 L C 2.959 179.685 176.870 -0.240 0.000 1.094 19 L CA 1.362 56.086 54.840 -0.194 0.000 0.763 19 L CB -0.051 41.833 42.059 -0.292 0.000 0.908 19 L HN 0.189 nan 8.230 nan 0.000 0.437 20 S N -1.084 114.530 115.700 -0.143 0.000 2.371 20 S HA -0.128 4.342 4.470 0.000 0.000 0.224 20 S C 1.854 176.483 174.600 0.049 0.000 1.029 20 S CA 1.270 59.429 58.200 -0.069 0.000 0.978 20 S CB -0.165 63.008 63.200 -0.044 0.000 0.833 20 S HN 0.286 nan 8.310 nan 0.000 0.466 21 V N 1.844 121.787 119.914 0.050 0.000 2.358 21 V HA -0.159 3.961 4.120 0.000 0.000 0.246 21 V C 2.523 178.710 176.094 0.156 0.000 1.047 21 V CA 1.980 64.331 62.300 0.085 0.000 1.035 21 V CB -1.333 30.525 31.823 0.058 0.000 0.658 21 V HN 0.479 nan 8.190 nan 0.000 0.452 22 T N 0.190 114.856 114.554 0.185 0.000 2.708 22 T HA -0.147 4.203 4.350 0.000 0.000 0.266 22 T C 1.729 176.692 174.700 0.439 0.000 1.037 22 T CA 1.712 63.990 62.100 0.297 0.000 1.146 22 T CB -0.370 68.656 68.868 0.263 0.000 0.865 22 T HN 0.297 nan 8.240 nan 0.000 0.435 23 F N 0.905 120.905 119.950 0.083 0.000 2.102 23 F HA 0.009 4.536 4.527 0.000 0.000 0.298 23 F C 2.060 177.944 175.800 0.140 0.000 1.105 23 F CA 0.345 58.389 58.000 0.072 0.000 1.239 23 F CB -1.006 38.006 39.000 0.020 0.000 0.991 23 F HN 0.076 nan 8.300 nan 0.000 0.474 24 L N 0.006 121.409 121.223 0.299 0.000 2.046 24 L HA -0.194 4.146 4.340 0.000 0.000 0.208 24 L C 2.711 179.686 176.870 0.176 0.000 1.077 24 L CA 2.041 56.998 54.840 0.196 0.000 0.747 24 L CB -1.754 40.385 42.059 0.133 0.000 0.896 24 L HN 0.258 nan 8.230 nan 0.000 0.432 25 S N -1.728 114.086 115.700 0.190 0.000 2.442 25 S HA -0.165 4.305 4.470 0.000 0.000 0.236 25 S C 1.958 176.601 174.600 0.071 0.000 1.007 25 S CA 0.916 59.183 58.200 0.111 0.000 0.965 25 S CB -0.654 62.603 63.200 0.095 0.000 0.773 25 S HN 0.290 nan 8.310 nan 0.000 0.504 26 F N 1.293 121.262 119.950 0.030 0.000 2.188 26 F HA 0.385 4.912 4.527 0.000 0.000 0.289 26 F C 2.136 177.941 175.800 0.008 0.000 1.082 26 F CA 0.604 58.604 58.000 -0.001 0.000 1.282 26 F CB -0.280 38.686 39.000 -0.057 0.000 1.060 26 F HN 0.117 nan 8.300 nan 0.000 0.493 27 L N -0.606 120.747 121.223 0.217 0.000 2.109 27 L HA -0.165 4.175 4.340 0.000 0.000 0.207 27 L C 2.230 179.177 176.870 0.129 0.000 1.086 27 L CA 0.791 55.716 54.840 0.141 0.000 0.760 27 L CB -0.782 41.346 42.059 0.115 0.000 0.910 27 L HN 0.153 nan 8.230 nan 0.000 0.437 28 L N -0.020 121.276 121.223 0.121 0.000 1.961 28 L HA -0.138 4.202 4.340 0.000 0.000 0.210 28 L C 0.130 177.091 176.870 0.152 0.000 1.072 28 L CA 1.616 56.528 54.840 0.120 0.000 0.749 28 L CB -2.039 40.071 42.059 0.084 0.000 0.889 28 L HN 0.176 nan 8.230 nan 0.000 0.432 29 P HA -0.215 nan 4.420 nan 0.000 0.217 29 P C 1.359 178.780 177.300 0.201 0.000 1.151 29 P CA 1.994 65.165 63.100 0.118 0.000 0.849 29 P CB -0.020 31.697 31.700 0.029 0.000 0.787 30 A N -0.555 122.357 122.820 0.154 0.000 1.897 30 A HA 0.022 4.342 4.320 0.000 0.000 0.215 30 A C 2.489 180.192 177.584 0.199 0.000 1.181 30 A CA 1.764 53.896 52.037 0.157 0.000 0.620 30 A CB -1.771 17.297 19.000 0.114 0.000 0.821 30 A HN 0.266 nan 8.150 nan 0.000 0.443 31 G N -1.340 107.580 108.800 0.200 0.000 2.440 31 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 31 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 31 G C 1.373 176.454 174.900 0.301 0.000 1.154 31 G CA 1.112 46.337 45.100 0.208 0.000 0.767 31 G HN 0.645 nan 8.290 nan 0.000 0.552 32 W N 1.029 122.429 121.300 0.166 0.000 2.332 32 W HA -0.164 4.496 4.660 -0.000 0.000 0.321 32 W C 2.669 179.400 176.519 0.354 0.000 1.219 32 W CA 2.294 59.785 57.345 0.243 0.000 1.277 32 W CB -0.667 28.852 29.460 0.099 0.000 1.161 32 W HN 0.046 nan 8.180 nan 0.000 0.476 33 V N 1.138 121.287 119.914 0.391 0.000 2.252 33 V HA -0.382 3.738 4.120 0.000 0.000 0.249 33 V C 2.427 178.640 176.094 0.198 0.000 1.056 33 V CA 2.210 64.661 62.300 0.251 0.000 1.022 33 V CB -1.305 30.680 31.823 0.272 0.000 0.641 33 V HN 0.278 nan 8.190 nan 0.000 0.445 34 L N -1.275 120.055 121.223 0.179 0.000 2.042 34 L HA -0.251 4.089 4.340 0.000 0.000 0.210 34 L C 2.500 179.409 176.870 0.066 0.000 1.076 34 L CA 2.278 57.190 54.840 0.120 0.000 0.749 34 L CB -0.682 41.444 42.059 0.110 0.000 0.893 34 L HN 0.492 nan 8.230 nan 0.000 0.432 35 Y N 0.158 120.441 120.300 -0.029 0.000 2.274 35 Y HA -0.247 4.303 4.550 0.000 0.000 0.290 35 Y C 2.369 178.046 175.900 -0.372 0.000 1.145 35 Y CA 1.616 59.618 58.100 -0.163 0.000 1.203 35 Y CB -0.165 38.202 38.460 -0.155 0.000 0.984 35 Y HN 0.264 nan 8.280 nan 0.000 0.533 36 H N -0.771 118.035 119.070 -0.439 0.000 2.586 36 H HA 0.094 4.650 4.556 0.000 0.000 0.273 36 H C 2.158 177.013 175.328 -0.788 0.000 0.997 36 H CA 0.237 55.846 56.048 -0.731 0.000 1.177 36 H CB 0.271 29.429 29.762 -1.007 0.000 1.471 36 H HN 0.367 nan 8.280 nan 0.000 0.538 37 L N 0.886 121.959 121.223 -0.251 0.000 2.064 37 L HA -0.278 4.062 4.340 0.000 0.000 0.216 37 L C 2.245 179.034 176.870 -0.135 0.000 1.077 37 L CA 1.833 56.646 54.840 -0.045 0.000 0.766 37 L CB -0.252 41.818 42.059 0.018 0.000 0.890 37 L HN 0.281 nan 8.230 nan 0.000 0.435 38 D N -0.301 119.962 120.400 -0.229 0.000 2.144 38 D HA -0.170 4.470 4.640 0.000 0.000 0.199 38 D C 1.798 177.980 176.300 -0.197 0.000 0.984 38 D CA 1.453 55.342 54.000 -0.185 0.000 0.834 38 D CB -0.016 40.661 40.800 -0.206 0.000 0.955 38 D HN 0.398 nan 8.370 nan 0.000 0.465 39 N N -1.341 117.156 118.700 -0.338 0.000 2.084 39 N HA -0.186 4.554 4.740 0.000 0.000 0.190 39 N C 1.461 176.876 175.510 -0.158 0.000 1.030 39 N CA 0.956 53.829 53.050 -0.295 0.000 0.849 39 N CB -0.242 37.993 38.487 -0.419 0.000 1.012 39 N HN 0.237 nan 8.380 nan 0.000 0.423 40 Y N 1.438 121.713 120.300 -0.041 0.000 2.128 40 Y HA -0.099 4.451 4.550 -0.000 0.000 0.284 40 Y C 1.976 177.862 175.900 -0.023 0.000 1.154 40 Y CA 0.838 58.922 58.100 -0.026 0.000 1.149 40 Y CB -0.464 37.979 38.460 -0.028 0.000 0.976 40 Y HN -0.048 nan 8.280 nan 0.000 0.505 41 K N -0.165 120.301 120.400 0.110 0.000 2.574 41 K HA -0.116 4.204 4.320 0.000 0.000 0.193 41 K C 1.505 178.115 176.600 0.017 0.000 1.035 41 K CA 0.762 57.078 56.287 0.049 0.000 0.982 41 K CB -0.007 32.504 32.500 0.018 0.000 0.795 41 K HN 0.034 nan 8.250 nan 0.000 0.491 42 K N -0.115 120.289 120.400 0.007 0.000 2.353 42 K HA 0.154 4.474 4.320 0.000 0.000 0.195 42 K C -0.360 176.247 176.600 0.013 0.000 1.031 42 K CA -0.064 56.219 56.287 -0.007 0.000 1.079 42 K CB 0.761 33.239 32.500 -0.036 0.000 0.857 42 K HN 0.088 nan 8.250 nan 0.000 0.535 43 S N 0.000 115.724 115.700 0.039 0.000 2.498 43 S HA 0.000 4.470 4.470 0.000 0.000 0.327 43 S CA 0.000 58.229 58.200 0.048 0.000 1.107 43 S CB 0.000 63.217 63.200 0.029 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517