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 2qan_1_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.494 176.600 -0.176 0.000 1.382 19 E CA 0.000 56.255 56.400 -0.241 0.000 0.976 19 E CB 0.000 29.541 29.700 -0.265 0.000 0.812 20 I N -2.530 117.969 120.570 -0.119 0.000 5.046 20 I HA 0.452 4.622 4.170 -0.000 0.000 0.341 20 I C 0.164 176.248 176.117 -0.055 0.000 1.257 20 I CA -0.502 60.746 61.300 -0.086 0.000 1.421 20 I CB 0.909 38.848 38.000 -0.101 0.000 1.495 20 I HN -0.138 nan 8.210 nan 0.000 0.518 21 D N 0.714 121.069 120.400 -0.074 0.000 2.433 21 D HA 0.235 4.875 4.640 -0.000 0.000 0.236 21 D C -0.103 176.150 176.300 -0.077 0.000 1.026 21 D CA -0.500 53.431 54.000 -0.114 0.000 0.884 21 D CB 2.413 43.100 40.800 -0.188 0.000 1.384 21 D HN 0.221 nan 8.370 nan 0.000 0.477 22 Y N 1.310 121.583 120.300 -0.046 0.000 2.479 22 Y HA 0.246 4.796 4.550 -0.000 0.000 0.283 22 Y C 1.886 177.770 175.900 -0.027 0.000 1.109 22 Y CA 0.264 58.337 58.100 -0.045 0.000 1.239 22 Y CB -0.188 38.238 38.460 -0.057 0.000 1.108 22 Y HN 0.165 nan 8.280 nan 0.000 0.548 23 K N 0.476 120.588 120.400 -0.481 0.000 2.209 23 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 23 K C 0.727 177.267 176.600 -0.101 0.000 1.048 23 K CA 1.353 57.506 56.287 -0.223 0.000 0.940 23 K CB -0.222 32.072 32.500 -0.344 0.000 0.729 23 K HN 0.164 nan 8.250 nan 0.000 0.451 24 D N 2.104 122.434 120.400 -0.118 0.000 2.736 24 D HA -0.048 4.592 4.640 -0.000 0.000 0.228 24 D C 0.922 177.217 176.300 -0.008 0.000 1.077 24 D CA -0.045 53.920 54.000 -0.058 0.000 1.096 24 D CB -0.248 40.514 40.800 -0.062 0.000 1.138 24 D HN 0.328 nan 8.370 nan 0.000 0.461 25 I N -1.597 118.977 120.570 0.007 0.000 2.657 25 I HA -0.187 3.983 4.170 -0.000 0.000 0.261 25 I C 1.858 177.992 176.117 0.030 0.000 1.212 25 I CA 0.810 62.129 61.300 0.030 0.000 1.453 25 I CB -0.226 37.795 38.000 0.035 0.000 1.092 25 I HN 0.098 nan 8.210 nan 0.000 0.452 26 A N 1.677 124.508 122.820 0.018 0.000 1.872 26 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 26 A C 2.351 179.953 177.584 0.030 0.000 1.187 26 A CA 2.133 54.180 52.037 0.017 0.000 0.614 26 A CB -1.115 17.888 19.000 0.005 0.000 0.826 26 A HN 0.472 nan 8.150 nan 0.000 0.442 27 T N 0.583 115.164 114.554 0.045 0.000 2.904 27 T HA 0.021 4.371 4.350 -0.000 0.000 0.267 27 T C 1.727 176.545 174.700 0.197 0.000 1.059 27 T CA 1.193 63.351 62.100 0.096 0.000 1.137 27 T CB -0.287 68.631 68.868 0.083 0.000 0.879 27 T HN 0.341 nan 8.240 nan 0.000 0.467 28 L N 0.510 121.825 121.223 0.152 0.000 2.109 28 L HA 0.081 4.421 4.340 -0.000 0.000 0.207 28 L C 2.566 179.538 176.870 0.170 0.000 1.086 28 L CA 0.964 55.927 54.840 0.204 0.000 0.760 28 L CB -0.471 41.647 42.059 0.100 0.000 0.910 28 L HN 0.128 nan 8.230 nan 0.000 0.437 29 K N 0.602 121.051 120.400 0.082 0.000 2.442 29 K HA -0.164 4.156 4.320 -0.000 0.000 0.199 29 K C 1.352 177.948 176.600 -0.008 0.000 1.044 29 K CA 1.040 57.350 56.287 0.038 0.000 0.941 29 K CB 0.000 32.513 32.500 0.020 0.000 0.759 29 K HN 0.361 nan 8.250 nan 0.000 0.472 30 N N -0.883 117.787 118.700 -0.051 0.000 2.333 30 N HA -0.066 4.674 4.740 -0.000 0.000 0.178 30 N C -0.111 175.168 175.510 -0.385 0.000 1.018 30 N CA 0.780 53.669 53.050 -0.268 0.000 0.882 30 N CB 0.236 38.450 38.487 -0.456 0.000 0.984 30 N HN 0.150 nan 8.380 nan 0.000 0.434 31 Y N 0.597 120.896 120.300 -0.002 0.000 2.897 31 Y HA 0.488 5.038 4.550 -0.000 0.000 0.372 31 Y C -0.447 175.454 175.900 0.002 0.000 1.034 31 Y CA -0.353 57.748 58.100 0.001 0.000 1.627 31 Y CB -0.119 38.340 38.460 -0.000 0.000 1.474 31 Y HN -0.144 nan 8.280 nan 0.000 0.517 32 I N 0.255 120.870 120.570 0.075 0.000 2.627 32 I HA 0.152 4.322 4.170 -0.000 0.000 0.288 32 I C 0.073 176.206 176.117 0.027 0.000 1.202 32 I CA -0.923 60.411 61.300 0.057 0.000 1.050 32 I CB 2.172 40.205 38.000 0.055 0.000 1.264 32 I HN 0.126 nan 8.210 nan 0.000 0.429 33 T N 1.262 115.833 114.554 0.029 0.000 2.766 33 T HA 0.162 4.512 4.350 -0.000 0.000 0.295 33 T C 0.621 175.334 174.700 0.021 0.000 1.024 33 T CA -0.237 61.875 62.100 0.019 0.000 1.018 33 T CB 0.723 69.604 68.868 0.021 0.000 1.002 33 T HN 0.567 nan 8.240 nan 0.000 0.532 34 E N 0.921 121.131 120.200 0.016 0.000 2.441 34 E HA 0.197 4.547 4.350 -0.000 0.000 0.210 34 E C 0.520 177.135 176.600 0.026 0.000 1.306 34 E CA 0.053 56.464 56.400 0.019 0.000 1.307 34 E CB -0.366 29.342 29.700 0.013 0.000 1.297 34 E HN 0.534 nan 8.360 nan 0.000 0.440 35 S N -1.388 114.332 115.700 0.032 0.000 2.817 35 S HA 0.353 4.823 4.470 -0.000 0.000 0.262 35 S C 1.330 175.961 174.600 0.052 0.000 1.051 35 S CA -0.079 58.144 58.200 0.039 0.000 1.185 35 S CB 1.174 64.394 63.200 0.033 0.000 1.152 35 S HN 0.501 nan 8.310 nan 0.000 0.653 36 G N 3.102 111.933 108.800 0.051 0.000 2.579 36 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.222 36 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.222 36 G C 0.160 175.089 174.900 0.048 0.000 1.201 36 G CA 0.152 45.287 45.100 0.059 0.000 0.710 36 G HN 0.634 nan 8.290 nan 0.000 0.516 37 K N 2.848 123.277 120.400 0.048 0.000 2.494 37 K HA 0.396 4.716 4.320 -0.000 0.000 0.273 37 K C 1.075 177.700 176.600 0.041 0.000 0.970 37 K CA 0.186 56.498 56.287 0.042 0.000 0.963 37 K CB 0.803 33.328 32.500 0.042 0.000 0.913 37 K HN 0.809 nan 8.250 nan 0.000 0.502 38 I N -0.082 120.511 120.570 0.039 0.000 2.638 38 I HA 0.099 4.269 4.170 -0.000 0.000 0.286 38 I C 0.331 176.486 176.117 0.064 0.000 1.088 38 I CA -0.994 60.339 61.300 0.055 0.000 1.397 38 I CB 0.828 38.854 38.000 0.044 0.000 1.414 38 I HN 0.588 nan 8.210 nan 0.000 0.566 39 V N 3.344 123.313 119.914 0.091 0.000 2.637 39 V HA 0.369 4.489 4.120 -0.000 0.000 0.296 39 V C -2.225 173.922 176.094 0.089 0.000 1.046 39 V CA -1.181 61.169 62.300 0.083 0.000 1.066 39 V CB -0.240 31.634 31.823 0.085 0.000 0.968 39 V HN 0.735 nan 8.190 nan 0.000 0.483 40 P HA 0.079 nan 4.420 nan 0.000 0.270 40 P C 0.926 178.268 177.300 0.070 0.000 1.227 40 P CA 0.292 63.424 63.100 0.054 0.000 0.788 40 P CB 0.602 32.326 31.700 0.039 0.000 0.926 41 S N 1.027 116.762 115.700 0.057 0.000 2.446 41 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 41 S C 1.600 176.234 174.600 0.056 0.000 1.016 41 S CA 0.457 58.695 58.200 0.064 0.000 0.943 41 S CB -0.423 62.803 63.200 0.043 0.000 0.786 41 S HN 0.433 nan 8.310 nan 0.000 0.508 42 R N 0.842 121.367 120.500 0.041 0.000 2.189 42 R HA 0.138 4.478 4.340 -0.000 0.000 0.218 42 R C 1.020 177.340 176.300 0.034 0.000 1.074 42 R CA 1.108 57.227 56.100 0.033 0.000 0.991 42 R CB -0.582 29.732 30.300 0.024 0.000 0.883 42 R HN 0.471 nan 8.270 nan 0.000 0.457 43 I N 2.231 122.825 120.570 0.039 0.000 3.801 43 I HA 0.172 4.342 4.170 -0.000 0.000 0.338 43 I C 0.052 176.193 176.117 0.040 0.000 1.513 43 I CA -0.115 61.205 61.300 0.033 0.000 1.197 43 I CB 0.497 38.512 38.000 0.026 0.000 1.300 43 I HN 0.247 nan 8.210 nan 0.000 0.433 44 T N -4.556 110.033 114.554 0.058 0.000 3.419 44 T HA 0.209 4.559 4.350 -0.000 0.000 0.291 44 T C 1.419 176.173 174.700 0.090 0.000 0.865 44 T CA 0.285 62.433 62.100 0.080 0.000 0.861 44 T CB 0.628 69.588 68.868 0.153 0.000 1.229 44 T HN 0.349 nan 8.240 nan 0.000 0.727 45 G N 1.903 110.745 108.800 0.071 0.000 2.562 45 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.241 45 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.241 45 G C 0.583 175.533 174.900 0.083 0.000 1.120 45 G CA 1.156 46.294 45.100 0.065 0.000 0.673 45 G HN 1.472 nan 8.290 nan 0.000 0.519 46 T N 2.393 117.021 114.554 0.123 0.000 2.581 46 T HA 0.081 4.431 4.350 -0.000 0.000 0.227 46 T C 1.095 175.859 174.700 0.107 0.000 1.023 46 T CA 1.140 63.329 62.100 0.149 0.000 1.158 46 T CB -0.048 68.918 68.868 0.163 0.000 1.013 46 T HN 0.664 nan 8.240 nan 0.000 0.462 47 R N 3.467 124.038 120.500 0.120 0.000 2.811 47 R HA 0.275 4.615 4.340 -0.000 0.000 0.265 47 R C 1.840 178.122 176.300 -0.030 0.000 1.026 47 R CA 0.055 56.146 56.100 -0.014 0.000 1.142 47 R CB 0.012 30.187 30.300 -0.209 0.000 1.027 47 R HN 0.852 nan 8.270 nan 0.000 0.465 48 A N 2.443 125.221 122.820 -0.070 0.000 1.845 48 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 48 A C 2.048 179.591 177.584 -0.068 0.000 1.195 48 A CA 1.721 53.727 52.037 -0.052 0.000 0.616 48 A CB -0.498 18.470 19.000 -0.053 0.000 0.832 48 A HN 0.845 nan 8.150 nan 0.000 0.443 49 K N -1.179 119.132 120.400 -0.148 0.000 2.059 49 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 49 K C 1.879 178.457 176.600 -0.035 0.000 1.050 49 K CA 2.237 58.434 56.287 -0.151 0.000 0.927 49 K CB -0.424 31.897 32.500 -0.298 0.000 0.714 49 K HN 0.709 nan 8.250 nan 0.000 0.447 50 Y N -0.026 120.248 120.300 -0.044 0.000 2.220 50 Y HA -0.208 4.342 4.550 -0.000 0.000 0.291 50 Y C 2.786 178.629 175.900 -0.096 0.000 1.129 50 Y CA 0.565 58.624 58.100 -0.068 0.000 1.161 50 Y CB -0.130 38.291 38.460 -0.066 0.000 0.997 50 Y HN 0.268 nan 8.280 nan 0.000 0.522 51 Q N 1.369 121.217 119.800 0.080 0.000 2.112 51 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 51 Q C 1.927 177.917 176.000 -0.016 0.000 0.987 51 Q CA 1.743 57.549 55.803 0.004 0.000 0.858 51 Q CB -0.189 28.557 28.738 0.013 0.000 0.905 51 Q HN 0.311 nan 8.270 nan 0.000 0.420 52 R N -0.425 120.074 120.500 -0.003 0.000 2.062 52 R HA -0.134 4.206 4.340 -0.000 0.000 0.231 52 R C 2.418 178.707 176.300 -0.018 0.000 1.136 52 R CA 1.546 57.638 56.100 -0.012 0.000 0.948 52 R CB -0.471 29.823 30.300 -0.010 0.000 0.845 52 R HN 0.481 nan 8.270 nan 0.000 0.430 53 Q N 1.033 120.834 119.800 0.002 0.000 2.096 53 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 53 Q C 2.234 178.207 176.000 -0.046 0.000 0.982 53 Q CA 1.326 57.126 55.803 -0.006 0.000 0.850 53 Q CB -0.069 28.689 28.738 0.033 0.000 0.901 53 Q HN 0.297 nan 8.270 nan 0.000 0.422 54 L N 0.056 121.230 121.223 -0.082 0.000 2.017 54 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 54 L C 2.308 179.111 176.870 -0.113 0.000 1.073 54 L CA 1.643 56.389 54.840 -0.157 0.000 0.745 54 L CB -0.465 41.413 42.059 -0.301 0.000 0.894 54 L HN 0.262 nan 8.230 nan 0.000 0.432 55 A N -0.008 122.761 122.820 -0.084 0.000 1.892 55 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 55 A C 2.327 179.864 177.584 -0.078 0.000 1.188 55 A CA 2.170 54.168 52.037 -0.065 0.000 0.631 55 A CB -0.700 18.273 19.000 -0.045 0.000 0.822 55 A HN 0.501 nan 8.150 nan 0.000 0.447 56 R N -0.743 119.712 120.500 -0.074 0.000 2.103 56 R HA -0.149 4.191 4.340 -0.000 0.000 0.242 56 R C 2.496 178.736 176.300 -0.099 0.000 1.142 56 R CA 1.408 57.452 56.100 -0.093 0.000 0.960 56 R CB -0.511 29.749 30.300 -0.066 0.000 0.858 56 R HN 0.549 nan 8.270 nan 0.000 0.439 57 A N 0.967 123.757 122.820 -0.050 0.000 1.908 57 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 57 A C 2.133 179.706 177.584 -0.018 0.000 1.181 57 A CA 1.419 53.462 52.037 0.010 0.000 0.627 57 A CB -0.539 18.469 19.000 0.012 0.000 0.818 57 A HN 0.234 nan 8.150 nan 0.000 0.445 58 I N -0.798 119.740 120.570 -0.054 0.000 2.315 58 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 58 I C 2.478 178.509 176.117 -0.144 0.000 1.117 58 I CA 1.387 62.650 61.300 -0.062 0.000 1.404 58 I CB -0.354 37.620 38.000 -0.043 0.000 1.071 58 I HN 0.326 nan 8.210 nan 0.000 0.419 59 K N 1.194 121.469 120.400 -0.209 0.000 1.985 59 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 59 K C 2.221 178.417 176.600 -0.674 0.000 1.047 59 K CA 1.712 57.772 56.287 -0.378 0.000 0.932 59 K CB -0.300 31.993 32.500 -0.345 0.000 0.716 59 K HN 0.389 nan 8.250 nan 0.000 0.439 60 R N 0.797 120.952 120.500 -0.576 0.000 2.152 60 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 60 R C 2.194 178.278 176.300 -0.360 0.000 1.117 60 R CA 1.290 57.028 56.100 -0.603 0.000 0.981 60 R CB -0.486 29.523 30.300 -0.486 0.000 0.870 60 R HN 0.091 nan 8.270 nan 0.000 0.451 61 A N 1.956 124.659 122.820 -0.196 0.000 1.898 61 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 61 A C 2.215 179.807 177.584 0.013 0.000 1.181 61 A CA 1.135 53.160 52.037 -0.019 0.000 0.620 61 A CB -0.390 18.646 19.000 0.061 0.000 0.819 61 A HN 0.333 nan 8.150 nan 0.000 0.442 62 R N -1.476 119.002 120.500 -0.037 0.000 2.127 62 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 62 R C 1.862 178.342 176.300 0.300 0.000 1.134 62 R CA 1.788 57.890 56.100 0.003 0.000 0.975 62 R CB -0.467 29.610 30.300 -0.372 0.000 0.865 62 R HN 0.791 nan 8.270 nan 0.000 0.447 63 Y N -0.782 119.504 120.300 -0.024 0.000 2.439 63 Y HA -0.091 4.459 4.550 0.000 0.000 0.292 63 Y C 1.657 177.585 175.900 0.046 0.000 1.130 63 Y CA -0.321 57.829 58.100 0.083 0.000 1.254 63 Y CB 0.211 38.685 38.460 0.023 0.000 1.000 63 Y HN 0.003 nan 8.280 nan 0.000 0.554 64 L N -0.475 120.849 121.223 0.168 0.000 2.612 64 L HA 0.057 4.397 4.340 -0.000 0.000 0.230 64 L C 1.412 178.345 176.870 0.105 0.000 1.140 64 L CA 0.549 55.448 54.840 0.098 0.000 0.896 64 L CB -0.428 41.663 42.059 0.053 0.000 1.065 64 L HN 0.121 nan 8.230 nan 0.000 0.447 65 S N -1.409 114.372 115.700 0.136 0.000 3.476 65 S HA -0.219 4.251 4.470 -0.000 0.000 0.309 65 S C 1.248 175.904 174.600 0.094 0.000 1.222 65 S CA 0.991 59.261 58.200 0.117 0.000 0.922 65 S CB -1.431 61.817 63.200 0.080 0.000 1.023 65 S HN 0.453 nan 8.310 nan 0.000 0.591 66 L N -0.541 120.740 121.223 0.096 0.000 2.492 66 L HA 0.370 4.710 4.340 -0.000 0.000 0.223 66 L C 0.840 177.755 176.870 0.074 0.000 1.132 66 L CA 0.657 55.547 54.840 0.085 0.000 0.850 66 L CB 0.009 42.133 42.059 0.107 0.000 0.966 66 L HN 0.353 nan 8.230 nan 0.000 0.454 67 L N -0.795 120.474 121.223 0.077 0.000 2.469 67 L HA 0.475 4.815 4.340 -0.000 0.000 0.256 67 L C -2.597 174.326 176.870 0.088 0.000 1.006 67 L CA -1.656 53.223 54.840 0.065 0.000 0.832 67 L CB 2.938 45.021 42.059 0.040 0.000 1.421 67 L HN -0.275 nan 8.230 nan 0.000 0.410 68 P HA 0.173 nan 4.420 nan 0.000 0.288 68 P C -0.321 177.070 177.300 0.151 0.000 1.267 68 P CA -0.287 62.898 63.100 0.141 0.000 0.815 68 P CB 1.138 32.907 31.700 0.115 0.000 0.989 69 Y N 1.252 121.592 120.300 0.066 0.000 2.200 69 Y HA -0.074 4.476 4.550 0.000 0.000 0.290 69 Y C 1.848 177.786 175.900 0.064 0.000 1.137 69 Y CA 2.011 60.154 58.100 0.071 0.000 1.163 69 Y CB -0.096 38.395 38.460 0.053 0.000 0.988 69 Y HN 0.449 nan 8.280 nan 0.000 0.518 70 T N -5.094 109.598 114.554 0.230 0.000 2.778 70 T HA 0.282 4.632 4.350 -0.000 0.000 0.293 70 T C -0.103 174.670 174.700 0.121 0.000 1.144 70 T CA -0.647 61.540 62.100 0.145 0.000 1.010 70 T CB 1.454 70.400 68.868 0.131 0.000 1.325 70 T HN -0.209 nan 8.240 nan 0.000 0.515 71 D N -0.946 119.507 120.400 0.087 0.000 2.348 71 D HA 0.171 4.811 4.640 -0.000 0.000 0.211 71 D C 1.938 178.280 176.300 0.071 0.000 0.998 71 D CA 0.274 54.318 54.000 0.073 0.000 0.873 71 D CB 0.103 40.932 40.800 0.049 0.000 0.925 71 D HN 0.486 nan 8.370 nan 0.000 0.524 72 R N -0.856 119.684 120.500 0.068 0.000 2.127 72 R HA 0.090 4.430 4.340 -0.000 0.000 0.217 72 R C 0.219 176.568 176.300 0.082 0.000 1.074 72 R CA 0.908 57.021 56.100 0.022 0.000 0.991 72 R CB 0.341 30.637 30.300 -0.008 0.000 0.895 72 R HN 0.266 nan 8.270 nan 0.000 0.450 73 H N 0.000 119.090 119.070 0.034 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 56.063 56.048 0.024 0.000 1.023 73 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496