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 3ofy_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 0.000 176.545 176.600 -0.092 0.000 1.382 19 E CA 0.000 56.340 56.400 -0.100 0.000 0.976 19 E CB 0.000 29.583 29.700 -0.195 0.000 0.812 20 I N 1.467 121.984 120.570 -0.088 0.000 2.850 20 I HA -0.038 4.132 4.170 0.000 0.000 0.266 20 I C -0.669 175.430 176.117 -0.030 0.000 1.257 20 I CA 1.520 62.779 61.300 -0.068 0.000 1.465 20 I CB 0.093 38.059 38.000 -0.057 0.000 1.091 20 I HN 0.045 nan 8.210 nan 0.000 0.467 21 D N -2.050 118.333 120.400 -0.028 0.000 2.609 21 D HA 0.097 4.737 4.640 0.000 0.000 0.239 21 D C -0.353 175.943 176.300 -0.007 0.000 1.229 21 D CA -0.339 53.644 54.000 -0.030 0.000 0.808 21 D CB 1.158 41.864 40.800 -0.157 0.000 1.448 21 D HN 0.046 nan 8.370 nan 0.000 0.433 22 Y N 0.112 120.407 120.300 -0.008 0.000 2.448 22 Y HA 0.117 4.667 4.550 -0.000 0.000 0.289 22 Y C 1.916 177.824 175.900 0.013 0.000 1.114 22 Y CA 0.439 58.541 58.100 0.003 0.000 1.235 22 Y CB -0.155 38.313 38.460 0.014 0.000 1.045 22 Y HN 0.155 nan 8.280 nan 0.000 0.554 23 K N 0.223 120.144 120.400 -0.797 0.000 2.362 23 K HA -0.147 4.173 4.320 0.000 0.000 0.200 23 K C 0.292 176.770 176.600 -0.203 0.000 1.046 23 K CA 1.213 57.197 56.287 -0.506 0.000 0.952 23 K CB -0.277 31.856 32.500 -0.612 0.000 0.753 23 K HN 0.196 nan 8.250 nan 0.000 0.466 24 D N 2.585 122.895 120.400 -0.149 0.000 2.885 24 D HA -0.015 4.625 4.640 0.000 0.000 0.234 24 D C 0.926 177.219 176.300 -0.010 0.000 1.129 24 D CA -0.158 53.805 54.000 -0.061 0.000 0.991 24 D CB -0.149 40.628 40.800 -0.038 0.000 1.137 24 D HN 0.459 nan 8.370 nan 0.000 0.459 25 I N -1.663 118.901 120.570 -0.010 0.000 3.334 25 I HA -0.013 4.157 4.170 0.000 0.000 0.282 25 I C 1.619 177.752 176.117 0.026 0.000 1.313 25 I CA 0.287 61.601 61.300 0.024 0.000 1.396 25 I CB 0.188 38.205 38.000 0.028 0.000 1.054 25 I HN 0.044 nan 8.210 nan 0.000 0.495 26 A N 1.748 124.578 122.820 0.016 0.000 1.930 26 A HA -0.156 4.164 4.320 0.000 0.000 0.217 26 A C 2.395 179.995 177.584 0.028 0.000 1.175 26 A CA 2.192 54.238 52.037 0.015 0.000 0.627 26 A CB -1.076 17.929 19.000 0.007 0.000 0.815 26 A HN 0.637 nan 8.150 nan 0.000 0.443 27 T N -3.664 110.922 114.554 0.054 0.000 3.037 27 T HA 0.177 4.527 4.350 0.000 0.000 0.251 27 T C 1.494 176.298 174.700 0.172 0.000 1.079 27 T CA 0.624 62.782 62.100 0.096 0.000 1.067 27 T CB -0.139 68.808 68.868 0.131 0.000 0.948 27 T HN 0.043 nan 8.240 nan 0.000 0.496 28 L N 2.132 123.443 121.223 0.147 0.000 2.109 28 L HA 0.154 4.494 4.340 0.000 0.000 0.207 28 L C 2.499 179.455 176.870 0.143 0.000 1.086 28 L CA 1.541 56.495 54.840 0.189 0.000 0.760 28 L CB -0.604 41.523 42.059 0.114 0.000 0.910 28 L HN 0.439 nan 8.230 nan 0.000 0.437 29 K N -1.051 119.390 120.400 0.068 0.000 2.360 29 K HA -0.210 4.110 4.320 0.000 0.000 0.201 29 K C 1.712 178.305 176.600 -0.012 0.000 1.046 29 K CA 1.665 57.968 56.287 0.027 0.000 0.940 29 K CB -0.593 31.913 32.500 0.010 0.000 0.748 29 K HN 0.221 nan 8.250 nan 0.000 0.465 30 N N 0.248 118.917 118.700 -0.051 0.000 2.270 30 N HA -0.124 4.616 4.740 0.000 0.000 0.181 30 N C 0.092 175.403 175.510 -0.332 0.000 1.016 30 N CA 0.762 53.663 53.050 -0.248 0.000 0.870 30 N CB 0.087 38.311 38.487 -0.437 0.000 0.979 30 N HN 0.350 nan 8.380 nan 0.000 0.431 31 Y N 0.177 120.482 120.300 0.009 0.000 2.801 31 Y HA 0.323 4.873 4.550 0.000 0.000 0.318 31 Y C -0.705 175.196 175.900 0.003 0.000 1.073 31 Y CA -0.837 57.269 58.100 0.010 0.000 1.360 31 Y CB -0.030 38.441 38.460 0.018 0.000 1.220 31 Y HN 0.056 nan 8.280 nan 0.000 0.536 32 I N -2.481 118.139 120.570 0.082 0.000 2.586 32 I HA 0.437 4.607 4.170 0.000 0.000 0.288 32 I C 0.075 176.202 176.117 0.017 0.000 1.147 32 I CA -1.195 60.135 61.300 0.050 0.000 1.047 32 I CB 1.031 39.054 38.000 0.038 0.000 1.244 32 I HN 0.035 nan 8.210 nan 0.000 0.429 33 T N 1.356 115.919 114.554 0.014 0.000 2.906 33 T HA 0.060 4.410 4.350 0.000 0.000 0.329 33 T C 0.636 175.336 174.700 0.000 0.000 1.091 33 T CA -0.024 62.078 62.100 0.004 0.000 1.127 33 T CB 0.415 69.287 68.868 0.006 0.000 1.035 33 T HN 0.683 nan 8.240 nan 0.000 0.547 34 E N 1.187 121.384 120.200 -0.004 0.000 2.357 34 E HA 0.030 4.380 4.350 0.000 0.000 0.194 34 E C 1.476 178.074 176.600 -0.003 0.000 1.177 34 E CA 0.411 56.808 56.400 -0.005 0.000 0.998 34 E CB -0.455 29.240 29.700 -0.008 0.000 1.106 34 E HN 0.850 nan 8.360 nan 0.000 0.470 35 S N -2.563 113.138 115.700 0.000 0.000 2.554 35 S HA 0.344 4.814 4.470 0.000 0.000 0.227 35 S C 1.494 176.098 174.600 0.007 0.000 1.050 35 S CA 0.291 58.493 58.200 0.002 0.000 0.927 35 S CB 1.118 64.320 63.200 0.003 0.000 0.859 35 S HN 0.248 nan 8.310 nan 0.000 0.494 36 G N 1.187 109.989 108.800 0.004 0.000 2.296 36 G HA2 -0.128 3.832 3.960 0.000 0.000 0.188 36 G HA3 -0.128 3.832 3.960 0.000 0.000 0.188 36 G C -0.219 174.674 174.900 -0.012 0.000 1.000 36 G CA -0.517 44.582 45.100 -0.001 0.000 0.672 36 G HN 0.487 nan 8.290 nan 0.000 0.483 37 K N 0.965 121.364 120.400 -0.003 0.000 2.218 37 K HA 0.589 4.909 4.320 0.000 0.000 0.276 37 K C 0.784 177.388 176.600 0.006 0.000 1.022 37 K CA -0.518 55.767 56.287 -0.004 0.000 0.946 37 K CB 1.456 33.959 32.500 0.005 0.000 1.000 37 K HN 0.272 nan 8.250 nan 0.000 0.468 38 I N 2.108 122.680 120.570 0.004 0.000 2.813 38 I HA -0.062 4.108 4.170 0.000 0.000 0.287 38 I C 0.134 176.275 176.117 0.040 0.000 1.196 38 I CA -0.217 61.099 61.300 0.027 0.000 1.421 38 I CB 0.461 38.470 38.000 0.016 0.000 1.365 38 I HN 0.213 nan 8.210 nan 0.000 0.591 39 V N 5.901 125.857 119.914 0.069 0.000 2.532 39 V HA 0.277 4.397 4.120 0.000 0.000 0.295 39 V C -2.184 173.952 176.094 0.069 0.000 1.041 39 V CA -1.931 60.410 62.300 0.068 0.000 0.926 39 V CB 1.140 33.012 31.823 0.081 0.000 0.992 39 V HN 0.606 nan 8.190 nan 0.000 0.457 40 P HA 0.044 nan 4.420 nan 0.000 0.264 40 P C 0.978 178.310 177.300 0.053 0.000 1.193 40 P CA 0.222 63.347 63.100 0.041 0.000 0.763 40 P CB 0.569 32.287 31.700 0.030 0.000 0.810 41 S N 4.277 120.005 115.700 0.046 0.000 2.419 41 S HA -0.244 4.226 4.470 0.000 0.000 0.235 41 S C 1.420 176.044 174.600 0.040 0.000 1.019 41 S CA 0.854 59.082 58.200 0.048 0.000 0.982 41 S CB -0.728 62.490 63.200 0.031 0.000 0.789 41 S HN 0.572 nan 8.310 nan 0.000 0.490 42 R N 0.057 120.575 120.500 0.031 0.000 2.339 42 R HA 0.187 4.527 4.340 0.000 0.000 0.199 42 R C 1.141 177.456 176.300 0.025 0.000 1.018 42 R CA 0.587 56.701 56.100 0.023 0.000 1.036 42 R CB -0.354 29.956 30.300 0.017 0.000 0.899 42 R HN 0.383 nan 8.270 nan 0.000 0.473 43 I N 0.927 121.518 120.570 0.034 0.000 3.443 43 I HA -0.062 4.108 4.170 0.000 0.000 0.277 43 I C 2.320 178.461 176.117 0.040 0.000 1.169 43 I CA 1.287 62.605 61.300 0.031 0.000 1.419 43 I CB -0.672 37.346 38.000 0.030 0.000 1.331 43 I HN 0.246 nan 8.210 nan 0.000 0.458 44 T N -0.921 113.674 114.554 0.069 0.000 3.085 44 T HA 0.082 4.432 4.350 0.000 0.000 0.263 44 T C 1.646 176.397 174.700 0.085 0.000 1.127 44 T CA 1.023 63.182 62.100 0.098 0.000 1.103 44 T CB -0.247 68.754 68.868 0.220 0.000 0.921 44 T HN 0.519 nan 8.240 nan 0.000 0.510 45 G N 0.839 109.673 108.800 0.057 0.000 2.168 45 G HA2 -0.286 3.674 3.960 0.000 0.000 0.263 45 G HA3 -0.286 3.674 3.960 0.000 0.000 0.263 45 G C 0.263 175.182 174.900 0.031 0.000 0.977 45 G CA 0.624 45.745 45.100 0.035 0.000 0.659 45 G HN 0.964 nan 8.290 nan 0.000 0.533 46 T N 1.440 116.028 114.554 0.058 0.000 2.853 46 T HA 0.419 4.769 4.350 0.000 0.000 0.298 46 T C 1.461 176.158 174.700 -0.005 0.000 0.978 46 T CA 0.366 62.486 62.100 0.034 0.000 1.152 46 T CB 0.120 69.021 68.868 0.055 0.000 0.914 46 T HN 0.763 nan 8.240 nan 0.000 0.539 47 R N 3.980 124.443 120.500 -0.061 0.000 2.861 47 R HA 0.325 4.665 4.340 0.000 0.000 0.268 47 R C 1.434 177.730 176.300 -0.007 0.000 1.027 47 R CA 0.039 56.100 56.100 -0.065 0.000 1.163 47 R CB -0.007 30.201 30.300 -0.152 0.000 1.060 47 R HN 0.620 nan 8.270 nan 0.000 0.483 48 A N 1.915 124.739 122.820 0.007 0.000 1.828 48 A HA -0.196 4.124 4.320 0.000 0.000 0.215 48 A C 2.097 179.722 177.584 0.069 0.000 1.203 48 A CA 1.697 53.753 52.037 0.031 0.000 0.614 48 A CB -0.723 18.289 19.000 0.021 0.000 0.844 48 A HN 0.911 nan 8.150 nan 0.000 0.445 49 K N -1.063 119.392 120.400 0.092 0.000 2.107 49 K HA -0.237 4.083 4.320 0.000 0.000 0.211 49 K C 1.848 178.551 176.600 0.172 0.000 1.049 49 K CA 2.239 58.600 56.287 0.124 0.000 0.927 49 K CB -0.460 32.128 32.500 0.147 0.000 0.714 49 K HN 0.704 nan 8.250 nan 0.000 0.452 50 Y N 0.466 120.741 120.300 -0.041 0.000 2.133 50 Y HA -0.250 4.300 4.550 0.000 0.000 0.287 50 Y C 2.814 178.661 175.900 -0.089 0.000 1.134 50 Y CA 1.149 59.210 58.100 -0.065 0.000 1.133 50 Y CB -0.217 38.199 38.460 -0.074 0.000 0.987 50 Y HN 0.234 nan 8.280 nan 0.000 0.502 51 Q N 1.159 121.014 119.800 0.091 0.000 2.268 51 Q HA -0.226 4.114 4.340 0.000 0.000 0.210 51 Q C 1.751 177.742 176.000 -0.014 0.000 0.988 51 Q CA 1.716 57.521 55.803 0.004 0.000 0.883 51 Q CB -0.163 28.583 28.738 0.015 0.000 0.911 51 Q HN 0.365 nan 8.270 nan 0.000 0.430 52 R N -0.783 119.717 120.500 0.001 0.000 2.055 52 R HA -0.019 4.321 4.340 0.000 0.000 0.226 52 R C 2.437 178.716 176.300 -0.035 0.000 1.135 52 R CA 1.240 57.333 56.100 -0.012 0.000 0.959 52 R CB -0.354 29.945 30.300 -0.002 0.000 0.854 52 R HN 0.417 nan 8.270 nan 0.000 0.431 53 Q N 0.744 120.510 119.800 -0.058 0.000 2.156 53 Q HA -0.241 4.099 4.340 0.000 0.000 0.211 53 Q C 2.141 178.091 176.000 -0.083 0.000 0.995 53 Q CA 1.567 57.315 55.803 -0.092 0.000 0.877 53 Q CB -0.280 28.348 28.738 -0.184 0.000 0.920 53 Q HN 0.150 nan 8.270 nan 0.000 0.416 54 L N 0.403 121.566 121.223 -0.099 0.000 1.948 54 L HA -0.183 4.157 4.340 0.000 0.000 0.212 54 L C 2.304 179.140 176.870 -0.057 0.000 1.074 54 L CA 2.219 56.991 54.840 -0.114 0.000 0.753 54 L CB -1.165 40.775 42.059 -0.198 0.000 0.888 54 L HN 0.184 nan 8.230 nan 0.000 0.432 55 A N -0.442 122.352 122.820 -0.043 0.000 1.894 55 A HA -0.327 3.993 4.320 0.000 0.000 0.220 55 A C 2.310 179.889 177.584 -0.009 0.000 1.237 55 A CA 2.363 54.388 52.037 -0.019 0.000 0.660 55 A CB -0.737 18.256 19.000 -0.012 0.000 0.835 55 A HN 0.492 nan 8.150 nan 0.000 0.461 56 R N -0.903 119.590 120.500 -0.011 0.000 2.223 56 R HA -0.294 4.046 4.340 0.000 0.000 0.229 56 R C 2.493 178.799 176.300 0.010 0.000 1.105 56 R CA 1.928 58.024 56.100 -0.006 0.000 0.880 56 R CB -1.628 28.660 30.300 -0.020 0.000 0.853 56 R HN 0.631 nan 8.270 nan 0.000 0.429 57 A N 1.315 124.150 122.820 0.024 0.000 1.896 57 A HA -0.231 4.089 4.320 0.000 0.000 0.220 57 A C 2.483 180.121 177.584 0.091 0.000 1.206 57 A CA 2.279 54.370 52.037 0.091 0.000 0.647 57 A CB -0.875 18.198 19.000 0.123 0.000 0.828 57 A HN 0.395 nan 8.150 nan 0.000 0.455 58 I N -0.717 119.882 120.570 0.049 0.000 2.145 58 I HA -0.373 3.797 4.170 0.000 0.000 0.244 58 I C 2.537 178.645 176.117 -0.016 0.000 1.075 58 I CA 2.206 63.520 61.300 0.022 0.000 1.332 58 I CB -0.488 37.512 38.000 0.000 0.000 1.033 58 I HN 0.323 nan 8.210 nan 0.000 0.410 59 K N 0.618 121.018 120.400 -0.000 0.000 2.009 59 K HA -0.178 4.142 4.320 0.000 0.000 0.210 59 K C 2.273 179.008 176.600 0.224 0.000 1.049 59 K CA 1.524 57.841 56.287 0.049 0.000 0.929 59 K CB -0.238 32.355 32.500 0.154 0.000 0.714 59 K HN 0.248 nan 8.250 nan 0.000 0.440 60 R N 0.359 120.951 120.500 0.154 0.000 2.115 60 R HA -0.206 4.134 4.340 0.000 0.000 0.239 60 R C 2.460 178.838 176.300 0.129 0.000 1.133 60 R CA 1.675 57.817 56.100 0.070 0.000 0.935 60 R CB -0.691 29.454 30.300 -0.259 0.000 0.853 60 R HN 0.253 nan 8.270 nan 0.000 0.433 61 A N 1.389 124.291 122.820 0.137 0.000 1.948 61 A HA -0.220 4.100 4.320 0.000 0.000 0.220 61 A C 2.147 179.793 177.584 0.104 0.000 1.177 61 A CA 1.582 53.733 52.037 0.190 0.000 0.636 61 A CB -0.489 18.619 19.000 0.181 0.000 0.815 61 A HN 0.297 nan 8.150 nan 0.000 0.449 62 R N -1.815 118.670 120.500 -0.025 0.000 2.091 62 R HA -0.179 4.161 4.340 0.000 0.000 0.238 62 R C 1.935 178.253 176.300 0.031 0.000 1.136 62 R CA 1.881 57.882 56.100 -0.165 0.000 0.959 62 R CB -0.536 29.303 30.300 -0.767 0.000 0.856 62 R HN 0.716 nan 8.270 nan 0.000 0.437 63 Y N 0.485 120.882 120.300 0.162 0.000 2.373 63 Y HA -0.049 4.501 4.550 0.000 0.000 0.293 63 Y C 1.806 177.768 175.900 0.104 0.000 1.129 63 Y CA 0.621 58.824 58.100 0.172 0.000 1.226 63 Y CB -0.013 38.498 38.460 0.086 0.000 1.000 63 Y HN -0.020 nan 8.280 nan 0.000 0.549 64 L N -0.804 120.552 121.223 0.222 0.000 2.645 64 L HA 0.061 4.401 4.340 0.000 0.000 0.234 64 L C 0.836 177.784 176.870 0.130 0.000 1.165 64 L CA 0.067 55.004 54.840 0.162 0.000 0.944 64 L CB -0.453 41.714 42.059 0.180 0.000 1.149 64 L HN 0.028 nan 8.230 nan 0.000 0.446 65 S N 0.259 116.034 115.700 0.126 0.000 3.486 65 S HA -0.175 4.295 4.470 0.000 0.000 0.371 65 S C 1.315 175.967 174.600 0.086 0.000 1.001 65 S CA 0.305 58.564 58.200 0.098 0.000 1.164 65 S CB -0.908 62.337 63.200 0.075 0.000 0.911 65 S HN 0.397 nan 8.310 nan 0.000 0.472 66 L N -1.062 120.218 121.223 0.095 0.000 2.130 66 L HA 0.233 4.573 4.340 0.000 0.000 0.200 66 L C 1.221 178.127 176.870 0.060 0.000 1.075 66 L CA 0.932 55.821 54.840 0.082 0.000 0.768 66 L CB -0.182 41.943 42.059 0.110 0.000 0.933 66 L HN 0.341 nan 8.230 nan 0.000 0.451 67 L N 0.351 121.605 121.223 0.052 0.000 2.358 67 L HA 0.397 4.737 4.340 0.000 0.000 0.268 67 L C -2.238 174.652 176.870 0.032 0.000 1.032 67 L CA -1.867 52.989 54.840 0.027 0.000 0.805 67 L CB 1.003 43.062 42.059 -0.001 0.000 1.253 67 L HN -0.107 nan 8.230 nan 0.000 0.452 68 P HA 0.162 nan 4.420 nan 0.000 0.281 68 P C -0.572 176.760 177.300 0.053 0.000 1.249 68 P CA -0.320 62.823 63.100 0.072 0.000 0.810 68 P CB 1.273 33.008 31.700 0.058 0.000 1.008 69 Y N 0.330 120.600 120.300 -0.050 0.000 2.256 69 Y HA -0.038 4.512 4.550 0.000 0.000 0.267 69 Y C 2.455 178.339 175.900 -0.026 0.000 1.069 69 Y CA 1.640 59.702 58.100 -0.063 0.000 1.070 69 Y CB -0.989 37.421 38.460 -0.084 0.000 1.020 69 Y HN 0.308 nan 8.280 nan 0.000 0.476 70 T N -1.309 113.371 114.554 0.210 0.000 3.568 70 T HA -0.032 4.318 4.350 0.000 0.000 0.406 70 T C 0.715 175.464 174.700 0.082 0.000 1.191 70 T CA 0.887 63.060 62.100 0.122 0.000 1.041 70 T CB -0.033 68.911 68.868 0.127 0.000 1.593 70 T HN 0.367 nan 8.240 nan 0.000 0.529 71 D N -1.816 118.619 120.400 0.059 0.000 3.118 71 D HA 0.148 4.788 4.640 0.000 0.000 0.222 71 D C 2.238 178.529 176.300 -0.015 0.000 1.470 71 D CA 0.121 54.134 54.000 0.022 0.000 1.347 71 D CB -0.080 40.723 40.800 0.004 0.000 1.221 71 D HN 0.485 nan 8.370 nan 0.000 0.326 72 R N 0.313 120.768 120.500 -0.075 0.000 2.178 72 R HA -0.177 4.163 4.340 0.000 0.000 0.257 72 R C 0.215 176.303 176.300 -0.352 0.000 1.163 72 R CA 1.289 57.241 56.100 -0.246 0.000 0.981 72 R CB -1.600 28.475 30.300 -0.375 0.000 0.878 72 R HN 0.398 nan 8.270 nan 0.000 0.454 73 H N 0.000 119.075 119.070 0.009 0.000 2.539 73 H HA 0.000 4.556 4.556 0.000 0.000 0.296 73 H CA 0.000 56.052 56.048 0.006 0.000 1.023 73 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496