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 3ogi_1_A DATA FIRST_RESID 13 DATA SEQUENCE HGAXIRAQAG LLEAEHQAIV RDVLAAGXXX XXXXXXACQE FITQLGRNFQ DATA SEQUENCE VIYEQAN 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 13 H HA 0.000 nan 4.556 nan 0.000 0.296 13 H C 0.000 175.320 175.328 -0.013 0.000 0.993 13 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 13 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 14 G N 2.065 110.727 108.800 -0.230 0.000 2.471 14 G HA2 0.165 4.125 3.960 -0.000 0.000 0.219 14 G HA3 0.165 4.125 3.960 -0.000 0.000 0.219 14 G C 0.814 175.617 174.900 -0.163 0.000 1.125 14 G CA 0.799 45.757 45.100 -0.237 0.000 0.775 14 G HN 0.594 nan 8.290 nan 0.000 0.548 18 R N 1.496 121.922 120.500 -0.123 0.000 2.093 18 R HA 0.157 4.497 4.340 -0.000 0.000 0.224 18 R C 2.275 178.540 176.300 -0.059 0.000 1.101 18 R CA 1.396 57.429 56.100 -0.112 0.000 0.979 18 R CB -0.101 30.142 30.300 -0.095 0.000 0.877 18 R HN 0.369 nan 8.270 nan 0.000 0.441 19 A N 1.305 124.102 122.820 -0.038 0.000 1.898 19 A HA -0.194 4.125 4.320 -0.000 0.000 0.216 19 A C 2.036 179.626 177.584 0.011 0.000 1.181 19 A CA 1.111 53.145 52.037 -0.005 0.000 0.620 19 A CB -0.304 18.693 19.000 -0.005 0.000 0.819 19 A HN 0.286 nan 8.150 nan 0.000 0.442 20 Q N -0.578 119.220 119.800 -0.003 0.000 2.084 20 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 20 Q C 2.403 178.431 176.000 0.046 0.000 0.978 20 Q CA 1.439 57.252 55.803 0.017 0.000 0.844 20 Q CB -0.397 28.341 28.738 0.000 0.000 0.898 20 Q HN 0.679 nan 8.270 nan 0.000 0.426 21 A N 0.791 123.622 122.820 0.019 0.000 1.933 21 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 21 A C 2.249 179.959 177.584 0.210 0.000 1.175 21 A CA 1.597 53.673 52.037 0.066 0.000 0.628 21 A CB -1.084 17.826 19.000 -0.150 0.000 0.814 21 A HN 0.486 nan 8.150 nan 0.000 0.444 22 G N -0.187 108.704 108.800 0.152 0.000 2.402 22 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 22 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 22 G C 1.527 176.504 174.900 0.129 0.000 1.162 22 G CA 0.970 46.180 45.100 0.183 0.000 0.777 22 G HN 0.434 nan 8.290 nan 0.000 0.539 23 L N -0.337 120.943 121.223 0.096 0.000 2.093 23 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 23 L C 2.678 179.611 176.870 0.105 0.000 1.085 23 L CA 0.279 55.167 54.840 0.079 0.000 0.755 23 L CB -0.406 41.688 42.059 0.060 0.000 0.904 23 L HN 0.198 nan 8.230 nan 0.000 0.435 24 L N 0.430 121.744 121.223 0.152 0.000 2.046 24 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 24 L C 2.468 179.454 176.870 0.194 0.000 1.077 24 L CA 1.823 56.798 54.840 0.225 0.000 0.747 24 L CB -0.491 41.739 42.059 0.286 0.000 0.896 24 L HN 0.173 nan 8.230 nan 0.000 0.432 25 E N -0.337 119.959 120.200 0.161 0.000 2.150 25 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 25 E C 2.100 178.665 176.600 -0.058 0.000 0.985 25 E CA 1.260 57.680 56.400 0.033 0.000 0.814 25 E CB -0.289 29.413 29.700 0.004 0.000 0.752 25 E HN 0.531 nan 8.360 nan 0.000 0.466 26 A N 0.597 123.409 122.820 -0.012 0.000 1.902 26 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 26 A C 2.184 179.737 177.584 -0.052 0.000 1.181 26 A CA 1.916 53.929 52.037 -0.039 0.000 0.623 26 A CB -0.696 18.301 19.000 -0.005 0.000 0.818 26 A HN 0.313 nan 8.150 nan 0.000 0.443 27 E N -0.250 119.946 120.200 -0.006 0.000 2.077 27 E HA -0.235 4.114 4.350 -0.000 0.000 0.193 27 E C 1.825 178.386 176.600 -0.065 0.000 0.989 27 E CA 1.821 58.230 56.400 0.015 0.000 0.800 27 E CB -0.663 29.104 29.700 0.111 0.000 0.746 27 E HN 0.811 nan 8.360 nan 0.000 0.452 28 H N -0.235 118.571 119.070 -0.441 0.000 2.352 28 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 28 H C 1.937 177.023 175.328 -0.404 0.000 1.097 28 H CA 1.766 57.294 56.048 -0.867 0.000 1.311 28 H CB 0.214 29.053 29.762 -1.539 0.000 1.377 28 H HN 0.274 nan 8.280 nan 0.000 0.504 29 Q N 0.190 119.729 119.800 -0.435 0.000 2.119 29 Q HA -0.066 4.274 4.340 -0.000 0.000 0.201 29 Q C 2.616 178.497 176.000 -0.198 0.000 0.972 29 Q CA 1.031 56.606 55.803 -0.380 0.000 0.847 29 Q CB -0.013 28.561 28.738 -0.275 0.000 0.903 29 Q HN 0.535 nan 8.270 nan 0.000 0.433 30 A N 0.986 123.732 122.820 -0.123 0.000 1.908 30 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 30 A C 2.053 179.619 177.584 -0.029 0.000 1.181 30 A CA 1.311 53.315 52.037 -0.056 0.000 0.627 30 A CB -0.687 18.301 19.000 -0.021 0.000 0.818 30 A HN 0.322 nan 8.150 nan 0.000 0.445 31 I N -0.438 120.126 120.570 -0.010 0.000 2.179 31 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 31 I C 2.341 178.489 176.117 0.051 0.000 1.088 31 I CA 1.187 62.524 61.300 0.062 0.000 1.357 31 I CB -0.340 37.752 38.000 0.154 0.000 1.051 31 I HN 0.160 nan 8.210 nan 0.000 0.409 32 V N 0.658 120.563 119.914 -0.016 0.000 2.324 32 V HA -0.324 3.796 4.120 -0.000 0.000 0.250 32 V C 2.567 178.651 176.094 -0.017 0.000 1.060 32 V CA 1.898 64.188 62.300 -0.018 0.000 1.042 32 V CB -0.820 30.928 31.823 -0.126 0.000 0.650 32 V HN 0.371 nan 8.190 nan 0.000 0.450 33 R N -0.314 120.162 120.500 -0.039 0.000 2.091 33 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 33 R C 2.168 178.461 176.300 -0.011 0.000 1.136 33 R CA 1.875 57.957 56.100 -0.029 0.000 0.959 33 R CB -0.363 29.916 30.300 -0.035 0.000 0.856 33 R HN 0.519 nan 8.270 nan 0.000 0.437 34 D N -0.347 120.054 120.400 0.001 0.000 2.144 34 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 34 D C 1.906 178.204 176.300 -0.003 0.000 0.978 34 D CA 0.875 54.877 54.000 0.004 0.000 0.833 34 D CB -0.068 40.742 40.800 0.015 0.000 0.961 34 D HN -0.003 nan 8.370 nan 0.000 0.470 35 V N 1.215 121.137 119.914 0.014 0.000 2.255 35 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 35 V C 2.698 178.784 176.094 -0.013 0.000 1.051 35 V CA 1.191 63.488 62.300 -0.004 0.000 1.018 35 V CB -0.457 31.411 31.823 0.074 0.000 0.641 35 V HN 0.221 nan 8.190 nan 0.000 0.445 36 L N 0.021 121.244 121.223 0.000 0.000 2.042 36 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 36 L C 2.682 179.543 176.870 -0.015 0.000 1.076 36 L CA 1.735 56.571 54.840 -0.007 0.000 0.749 36 L CB -0.832 41.221 42.059 -0.009 0.000 0.893 36 L HN 0.393 nan 8.230 nan 0.000 0.432 37 A N -0.097 122.714 122.820 -0.016 0.000 2.019 37 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 37 A C 1.920 179.490 177.584 -0.023 0.000 1.164 37 A CA 1.350 53.377 52.037 -0.017 0.000 0.644 37 A CB -0.482 18.509 19.000 -0.015 0.000 0.805 37 A HN 0.373 nan 8.150 nan 0.000 0.449 38 A N 0.367 123.168 122.820 -0.032 0.000 2.929 38 A HA 0.521 4.841 4.320 -0.000 0.000 0.279 38 A C 1.135 178.692 177.584 -0.046 0.000 1.418 38 A CA 0.252 52.262 52.037 -0.044 0.000 1.035 38 A CB -1.319 17.642 19.000 -0.065 0.000 1.047 38 A HN 0.673 nan 8.150 nan 0.000 0.609 50 C N 0.617 119.943 119.300 0.044 0.000 2.625 50 C HA 0.159 4.619 4.460 -0.000 0.000 0.285 50 C C 2.036 177.092 174.990 0.110 0.000 1.279 50 C CA 0.597 59.656 59.018 0.070 0.000 1.698 50 C CB -1.457 26.296 27.740 0.022 0.000 1.821 50 C HN 0.745 nan 8.230 nan 0.000 0.600 51 Q N 0.614 120.464 119.800 0.083 0.000 2.435 51 Q HA -0.089 4.251 4.340 -0.000 0.000 0.207 51 Q C 1.744 177.801 176.000 0.096 0.000 0.956 51 Q CA 0.975 56.829 55.803 0.084 0.000 0.917 51 Q CB 0.039 28.809 28.738 0.053 0.000 0.997 51 Q HN 0.664 nan 8.270 nan 0.000 0.497 52 E N -0.352 119.910 120.200 0.103 0.000 2.158 52 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 52 E C 1.171 177.836 176.600 0.108 0.000 0.982 52 E CA 0.406 56.857 56.400 0.086 0.000 0.823 52 E CB 0.004 29.746 29.700 0.070 0.000 0.766 52 E HN 0.299 nan 8.360 nan 0.000 0.468 53 F N 1.148 121.115 119.950 0.029 0.000 2.069 53 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 53 F C 1.881 177.714 175.800 0.056 0.000 1.113 53 F CA 1.473 59.496 58.000 0.038 0.000 1.214 53 F CB -0.055 38.967 39.000 0.036 0.000 0.978 53 F HN -0.059 nan 8.300 nan 0.000 0.474 54 I N -0.532 120.179 120.570 0.234 0.000 2.208 54 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 54 I C 2.289 178.444 176.117 0.063 0.000 1.097 54 I CA 1.815 63.208 61.300 0.155 0.000 1.363 54 I CB -0.736 37.355 38.000 0.152 0.000 1.051 54 I HN 0.165 nan 8.210 nan 0.000 0.413 55 T N -0.378 114.201 114.554 0.042 0.000 2.737 55 T HA -0.200 4.150 4.350 -0.000 0.000 0.265 55 T C 1.920 176.607 174.700 -0.021 0.000 1.038 55 T CA 1.226 63.338 62.100 0.020 0.000 1.144 55 T CB -0.127 68.753 68.868 0.021 0.000 0.866 55 T HN 0.363 nan 8.240 nan 0.000 0.434 56 Q N -0.069 119.689 119.800 -0.070 0.000 2.079 56 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 56 Q C 2.360 178.270 176.000 -0.150 0.000 0.974 56 Q CA 0.962 56.697 55.803 -0.113 0.000 0.840 56 Q CB -0.294 28.357 28.738 -0.145 0.000 0.898 56 Q HN 0.311 nan 8.270 nan 0.000 0.430 57 L N 0.394 121.484 121.223 -0.222 0.000 1.971 57 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 57 L C 2.156 179.024 176.870 -0.002 0.000 1.072 57 L CA 2.482 57.238 54.840 -0.140 0.000 0.758 57 L CB -1.171 40.819 42.059 -0.115 0.000 0.889 57 L HN 0.243 nan 8.230 nan 0.000 0.433 58 G N -1.067 107.745 108.800 0.020 0.000 2.529 58 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 58 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 58 G C 1.728 176.621 174.900 -0.011 0.000 1.177 58 G CA 1.101 46.209 45.100 0.015 0.000 0.773 58 G HN 0.427 nan 8.290 nan 0.000 0.573 59 R N 0.187 120.675 120.500 -0.020 0.000 2.096 59 R HA -0.092 4.248 4.340 -0.000 0.000 0.240 59 R C 2.508 178.782 176.300 -0.043 0.000 1.139 59 R CA 1.499 57.584 56.100 -0.025 0.000 0.952 59 R CB -0.410 29.868 30.300 -0.036 0.000 0.854 59 R HN 0.373 nan 8.270 nan 0.000 0.436 60 N N -0.007 118.637 118.700 -0.093 0.000 2.142 60 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 60 N C 1.782 177.178 175.510 -0.190 0.000 1.023 60 N CA 1.242 54.194 53.050 -0.164 0.000 0.852 60 N CB -0.249 38.087 38.487 -0.252 0.000 0.998 60 N HN 0.096 nan 8.380 nan 0.000 0.424 61 F N 1.821 121.647 119.950 -0.206 0.000 2.102 61 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 61 F C 2.808 178.560 175.800 -0.079 0.000 1.105 61 F CA 1.134 59.013 58.000 -0.201 0.000 1.239 61 F CB -0.507 38.196 39.000 -0.495 0.000 0.991 61 F HN 0.001 nan 8.300 nan 0.000 0.474 62 Q N 0.612 120.472 119.800 0.100 0.000 2.096 62 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 62 Q C 2.189 178.252 176.000 0.106 0.000 0.982 62 Q CA 1.696 57.560 55.803 0.103 0.000 0.850 62 Q CB -0.754 28.017 28.738 0.055 0.000 0.901 62 Q HN 0.272 nan 8.270 nan 0.000 0.422 63 V N 0.225 120.164 119.914 0.042 0.000 2.343 63 V HA -0.262 3.857 4.120 -0.000 0.000 0.247 63 V C 2.221 178.333 176.094 0.029 0.000 1.051 63 V CA 1.838 64.150 62.300 0.020 0.000 1.036 63 V CB -0.495 31.314 31.823 -0.022 0.000 0.654 63 V HN 0.376 nan 8.190 nan 0.000 0.451 64 I N -1.430 119.156 120.570 0.027 0.000 2.202 64 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 64 I C 2.392 178.556 176.117 0.079 0.000 1.091 64 I CA 1.993 63.309 61.300 0.027 0.000 1.368 64 I CB -0.452 37.549 38.000 0.002 0.000 1.058 64 I HN 0.299 nan 8.210 nan 0.000 0.410 65 Y N 1.767 122.087 120.300 0.033 0.000 2.165 65 Y HA -0.313 4.237 4.550 -0.000 0.000 0.286 65 Y C 2.532 178.444 175.900 0.019 0.000 1.155 65 Y CA 1.929 60.053 58.100 0.040 0.000 1.164 65 Y CB -0.099 38.398 38.460 0.063 0.000 0.978 65 Y HN 0.160 nan 8.280 nan 0.000 0.513 66 E N -0.513 119.774 120.200 0.145 0.000 2.049 66 E HA -0.276 4.074 4.350 -0.000 0.000 0.198 66 E C 1.986 178.575 176.600 -0.019 0.000 1.007 66 E CA 1.491 57.930 56.400 0.065 0.000 0.809 66 E CB -0.169 29.570 29.700 0.065 0.000 0.749 66 E HN 0.492 nan 8.360 nan 0.000 0.450 67 Q N -0.978 118.810 119.800 -0.021 0.000 2.541 67 Q HA -0.041 4.299 4.340 -0.000 0.000 0.215 67 Q C 1.139 177.097 176.000 -0.070 0.000 0.977 67 Q CA 0.900 56.681 55.803 -0.037 0.000 0.934 67 Q CB 0.600 29.322 28.738 -0.027 0.000 0.988 67 Q HN 0.236 nan 8.270 nan 0.000 0.521 68 A N -0.331 122.416 122.820 -0.122 0.000 2.390 68 A HA 0.194 4.514 4.320 -0.000 0.000 0.225 68 A C 0.045 177.490 177.584 -0.231 0.000 1.232 68 A CA -0.049 51.890 52.037 -0.163 0.000 0.964 68 A CB 0.247 19.148 19.000 -0.166 0.000 1.064 68 A HN 0.355 nan 8.150 nan 0.000 0.525 69 N N 0.000 118.531 118.700 -0.282 0.000 1.763 69 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 69 N CA 0.000 52.888 53.050 -0.270 0.000 0.885 69 N CB 0.000 38.408 38.487 -0.132 0.000 1.341 69 N HN 0.000 nan 8.380 nan 0.000 0.667