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 3i1o_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 0.000 176.525 176.600 -0.126 0.000 1.382 19 E CA 0.000 56.318 56.400 -0.137 0.000 0.976 19 E CB 0.000 29.583 29.700 -0.195 0.000 0.812 20 I N 1.434 121.936 120.570 -0.114 0.000 2.567 20 I HA -0.019 4.151 4.170 0.000 0.000 0.257 20 I C -0.624 175.449 176.117 -0.074 0.000 1.184 20 I CA 1.473 62.715 61.300 -0.098 0.000 1.451 20 I CB 0.153 38.105 38.000 -0.080 0.000 1.089 20 I HN 0.016 nan 8.210 nan 0.000 0.441 21 D N -1.583 118.765 120.400 -0.086 0.000 2.756 21 D HA 0.113 4.753 4.640 0.000 0.000 0.226 21 D C -0.189 176.045 176.300 -0.110 0.000 1.186 21 D CA -0.374 53.544 54.000 -0.136 0.000 0.845 21 D CB 1.394 42.050 40.800 -0.239 0.000 1.610 21 D HN 0.078 nan 8.370 nan 0.000 0.465 22 Y N 0.590 120.877 120.300 -0.022 0.000 2.395 22 Y HA 0.047 4.597 4.550 0.000 0.000 0.293 22 Y C 1.848 177.748 175.900 0.001 0.000 1.123 22 Y CA 0.686 58.779 58.100 -0.011 0.000 1.227 22 Y CB -0.245 38.216 38.460 0.002 0.000 1.012 22 Y HN 0.182 nan 8.280 nan 0.000 0.552 23 K N 0.042 119.967 120.400 -0.791 0.000 2.439 23 K HA -0.128 4.192 4.320 0.000 0.000 0.197 23 K C 0.325 176.814 176.600 -0.186 0.000 1.041 23 K CA 1.157 57.158 56.287 -0.478 0.000 0.970 23 K CB -0.227 31.898 32.500 -0.624 0.000 0.773 23 K HN 0.195 nan 8.250 nan 0.000 0.479 24 D N 2.616 122.926 120.400 -0.150 0.000 2.982 24 D HA -0.006 4.634 4.640 0.000 0.000 0.238 24 D C 1.060 177.354 176.300 -0.009 0.000 1.168 24 D CA -0.175 53.787 54.000 -0.064 0.000 0.947 24 D CB -0.180 40.588 40.800 -0.053 0.000 1.147 24 D HN 0.444 nan 8.370 nan 0.000 0.450 25 I N -1.838 118.734 120.570 0.004 0.000 3.083 25 I HA -0.138 4.032 4.170 0.000 0.000 0.273 25 I C 1.683 177.826 176.117 0.043 0.000 1.297 25 I CA 0.508 61.832 61.300 0.041 0.000 1.452 25 I CB 0.092 38.124 38.000 0.054 0.000 1.078 25 I HN 0.017 nan 8.210 nan 0.000 0.484 26 A N 1.874 124.712 122.820 0.030 0.000 1.908 26 A HA -0.227 4.093 4.320 0.000 0.000 0.218 26 A C 2.400 180.017 177.584 0.055 0.000 1.181 26 A CA 2.603 54.660 52.037 0.033 0.000 0.627 26 A CB -1.188 17.825 19.000 0.021 0.000 0.818 26 A HN 0.672 nan 8.150 nan 0.000 0.445 27 T N -4.066 110.535 114.554 0.078 0.000 3.022 27 T HA 0.234 4.584 4.350 0.000 0.000 0.250 27 T C 1.430 176.272 174.700 0.236 0.000 1.060 27 T CA 0.547 62.732 62.100 0.141 0.000 1.013 27 T CB -0.102 68.858 68.868 0.153 0.000 0.982 27 T HN 0.038 nan 8.240 nan 0.000 0.508 28 L N 2.193 123.515 121.223 0.164 0.000 2.109 28 L HA 0.156 4.496 4.340 0.000 0.000 0.207 28 L C 2.518 179.505 176.870 0.194 0.000 1.086 28 L CA 1.547 56.500 54.840 0.188 0.000 0.760 28 L CB -0.613 41.503 42.059 0.094 0.000 0.910 28 L HN 0.463 nan 8.230 nan 0.000 0.437 29 K N -0.919 119.550 120.400 0.116 0.000 2.360 29 K HA -0.222 4.098 4.320 0.000 0.000 0.201 29 K C 1.678 178.309 176.600 0.051 0.000 1.046 29 K CA 1.782 58.112 56.287 0.071 0.000 0.940 29 K CB -0.622 31.903 32.500 0.042 0.000 0.748 29 K HN 0.263 nan 8.250 nan 0.000 0.465 30 N N -0.119 118.621 118.700 0.067 0.000 2.409 30 N HA -0.099 4.641 4.740 0.000 0.000 0.179 30 N C 0.096 175.452 175.510 -0.256 0.000 1.032 30 N CA 0.561 53.535 53.050 -0.126 0.000 0.898 30 N CB 0.166 38.511 38.487 -0.237 0.000 0.971 30 N HN 0.304 nan 8.380 nan 0.000 0.441 31 Y N 0.153 120.459 120.300 0.010 0.000 2.720 31 Y HA 0.334 4.884 4.550 0.000 0.000 0.277 31 Y C -0.688 175.214 175.900 0.003 0.000 1.144 31 Y CA -0.884 57.222 58.100 0.011 0.000 1.221 31 Y CB -0.054 38.418 38.460 0.019 0.000 1.163 31 Y HN 0.052 nan 8.280 nan 0.000 0.537 32 I N -2.478 118.149 120.570 0.094 0.000 2.571 32 I HA 0.534 4.704 4.170 0.000 0.000 0.289 32 I C 0.176 176.305 176.117 0.019 0.000 1.115 32 I CA -1.171 60.160 61.300 0.053 0.000 1.045 32 I CB 1.289 39.314 38.000 0.042 0.000 1.238 32 I HN 0.027 nan 8.210 nan 0.000 0.424 33 T N 1.115 115.676 114.554 0.012 0.000 2.854 33 T HA 0.063 4.413 4.350 0.000 0.000 0.336 33 T C 0.649 175.350 174.700 0.000 0.000 1.095 33 T CA -0.094 62.007 62.100 0.002 0.000 1.118 33 T CB 0.417 69.287 68.868 0.003 0.000 1.025 33 T HN 0.696 nan 8.240 nan 0.000 0.549 34 E N 0.879 121.077 120.200 -0.003 0.000 2.382 34 E HA 0.032 4.382 4.350 0.000 0.000 0.190 34 E C 1.528 178.127 176.600 -0.002 0.000 1.125 34 E CA 0.326 56.724 56.400 -0.003 0.000 0.929 34 E CB -0.288 29.408 29.700 -0.006 0.000 1.053 34 E HN 0.844 nan 8.360 nan 0.000 0.475 35 S N -2.281 113.419 115.700 -0.000 0.000 2.526 35 S HA 0.332 4.802 4.470 0.000 0.000 0.220 35 S C 1.506 176.108 174.600 0.005 0.000 1.017 35 S CA 0.279 58.479 58.200 0.001 0.000 0.930 35 S CB 1.047 64.247 63.200 0.001 0.000 0.856 35 S HN 0.241 nan 8.310 nan 0.000 0.497 36 G N 1.098 109.899 108.800 0.002 0.000 2.255 36 G HA2 -0.163 3.797 3.960 0.000 0.000 0.196 36 G HA3 -0.163 3.797 3.960 0.000 0.000 0.196 36 G C -0.157 174.732 174.900 -0.019 0.000 0.998 36 G CA -0.449 44.648 45.100 -0.005 0.000 0.656 36 G HN 0.506 nan 8.290 nan 0.000 0.490 37 K N 0.696 121.091 120.400 -0.008 0.000 2.185 37 K HA 0.638 4.958 4.320 0.000 0.000 0.271 37 K C 0.767 177.368 176.600 0.002 0.000 1.013 37 K CA -0.622 55.660 56.287 -0.008 0.000 0.943 37 K CB 1.488 33.989 32.500 0.001 0.000 0.998 37 K HN 0.253 nan 8.250 nan 0.000 0.468 38 I N 1.902 122.473 120.570 0.002 0.000 2.836 38 I HA -0.032 4.138 4.170 0.000 0.000 0.285 38 I C -0.017 176.123 176.117 0.038 0.000 1.174 38 I CA -0.300 61.016 61.300 0.027 0.000 1.405 38 I CB 0.635 38.647 38.000 0.020 0.000 1.385 38 I HN 0.195 nan 8.210 nan 0.000 0.594 39 V N 5.878 125.831 119.914 0.065 0.000 2.483 39 V HA 0.292 4.412 4.120 0.000 0.000 0.295 39 V C -2.192 173.941 176.094 0.066 0.000 1.035 39 V CA -1.884 60.450 62.300 0.056 0.000 0.896 39 V CB 1.170 33.023 31.823 0.051 0.000 0.986 39 V HN 0.605 nan 8.190 nan 0.000 0.447 40 P HA 0.086 nan 4.420 nan 0.000 0.265 40 P C 0.965 178.297 177.300 0.053 0.000 1.193 40 P CA 0.100 63.225 63.100 0.042 0.000 0.765 40 P CB 0.645 32.362 31.700 0.028 0.000 0.823 41 S N 4.446 120.180 115.700 0.056 0.000 2.383 41 S HA -0.251 4.219 4.470 0.000 0.000 0.229 41 S C 1.573 176.199 174.600 0.043 0.000 1.030 41 S CA 0.894 59.132 58.200 0.062 0.000 1.002 41 S CB -0.813 62.419 63.200 0.054 0.000 0.829 41 S HN 0.562 nan 8.310 nan 0.000 0.467 42 R N 0.701 121.220 120.500 0.031 0.000 2.261 42 R HA -0.028 4.312 4.340 0.000 0.000 0.236 42 R C 1.432 177.742 176.300 0.018 0.000 1.141 42 R CA 1.266 57.379 56.100 0.021 0.000 1.001 42 R CB -0.678 29.632 30.300 0.016 0.000 0.866 42 R HN 0.403 nan 8.270 nan 0.000 0.468 43 I N 1.352 121.935 120.570 0.022 0.000 2.947 43 I HA -0.084 4.086 4.170 0.000 0.000 0.263 43 I C 2.540 178.663 176.117 0.011 0.000 1.130 43 I CA 1.570 62.878 61.300 0.013 0.000 1.448 43 I CB -1.175 36.832 38.000 0.011 0.000 1.222 43 I HN 0.285 nan 8.210 nan 0.000 0.453 44 T N -1.276 113.295 114.554 0.029 0.000 3.023 44 T HA 0.113 4.463 4.350 0.000 0.000 0.266 44 T C 1.695 176.417 174.700 0.037 0.000 1.093 44 T CA 1.227 63.343 62.100 0.027 0.000 1.129 44 T CB 0.030 68.951 68.868 0.087 0.000 0.899 44 T HN 0.512 nan 8.240 nan 0.000 0.491 45 G N 0.636 109.459 108.800 0.038 0.000 2.253 45 G HA2 -0.289 3.671 3.960 0.000 0.000 0.251 45 G HA3 -0.289 3.671 3.960 0.000 0.000 0.251 45 G C 0.377 175.297 174.900 0.033 0.000 0.998 45 G CA 0.549 45.664 45.100 0.026 0.000 0.621 45 G HN 1.016 nan 8.290 nan 0.000 0.524 46 T N 2.388 116.985 114.554 0.072 0.000 2.903 46 T HA 0.307 4.657 4.350 0.000 0.000 0.299 46 T C 1.436 176.151 174.700 0.025 0.000 1.041 46 T CA 0.927 63.069 62.100 0.069 0.000 1.138 46 T CB 0.076 69.028 68.868 0.141 0.000 1.040 46 T HN 0.854 nan 8.240 nan 0.000 0.524 47 R N 3.791 124.273 120.500 -0.030 0.000 2.863 47 R HA 0.421 4.761 4.340 0.000 0.000 0.273 47 R C 1.461 177.781 176.300 0.033 0.000 1.057 47 R CA -0.095 55.986 56.100 -0.032 0.000 1.191 47 R CB 0.003 30.233 30.300 -0.116 0.000 1.104 47 R HN 0.633 nan 8.270 nan 0.000 0.519 48 A N 1.312 124.156 122.820 0.040 0.000 1.840 48 A HA -0.137 4.183 4.320 0.000 0.000 0.214 48 A C 2.109 179.750 177.584 0.095 0.000 1.198 48 A CA 1.335 53.407 52.037 0.058 0.000 0.608 48 A CB -0.597 18.427 19.000 0.040 0.000 0.839 48 A HN 0.859 nan 8.150 nan 0.000 0.443 49 K N -1.087 119.387 120.400 0.122 0.000 2.160 49 K HA -0.205 4.115 4.320 0.000 0.000 0.206 49 K C 1.765 178.472 176.600 0.177 0.000 1.047 49 K CA 1.887 58.259 56.287 0.142 0.000 0.930 49 K CB -0.359 32.241 32.500 0.168 0.000 0.720 49 K HN 0.704 nan 8.250 nan 0.000 0.450 50 Y N 0.431 120.718 120.300 -0.022 0.000 2.153 50 Y HA -0.237 4.313 4.550 0.000 0.000 0.289 50 Y C 2.837 178.702 175.900 -0.059 0.000 1.127 50 Y CA 1.142 59.217 58.100 -0.042 0.000 1.131 50 Y CB -0.230 38.204 38.460 -0.043 0.000 0.995 50 Y HN 0.181 nan 8.280 nan 0.000 0.505 51 Q N 1.212 121.089 119.800 0.129 0.000 2.156 51 Q HA -0.260 4.080 4.340 0.000 0.000 0.211 51 Q C 1.926 177.933 176.000 0.012 0.000 0.995 51 Q CA 1.974 57.805 55.803 0.046 0.000 0.877 51 Q CB -0.218 28.554 28.738 0.057 0.000 0.920 51 Q HN 0.313 nan 8.270 nan 0.000 0.416 52 R N -0.387 120.124 120.500 0.019 0.000 2.088 52 R HA -0.170 4.170 4.340 0.000 0.000 0.232 52 R C 2.492 178.775 176.300 -0.029 0.000 1.136 52 R CA 1.821 57.920 56.100 -0.001 0.000 0.926 52 R CB -0.587 29.716 30.300 0.004 0.000 0.837 52 R HN 0.498 nan 8.270 nan 0.000 0.429 53 Q N 0.522 120.288 119.800 -0.057 0.000 2.142 53 Q HA -0.258 4.082 4.340 0.000 0.000 0.213 53 Q C 2.230 178.178 176.000 -0.088 0.000 1.004 53 Q CA 1.803 57.547 55.803 -0.099 0.000 0.883 53 Q CB -0.373 28.244 28.738 -0.202 0.000 0.939 53 Q HN 0.189 nan 8.270 nan 0.000 0.413 54 L N 0.464 121.627 121.223 -0.100 0.000 1.961 54 L HA -0.180 4.160 4.340 0.000 0.000 0.210 54 L C 2.311 179.142 176.870 -0.065 0.000 1.072 54 L CA 2.294 57.061 54.840 -0.123 0.000 0.749 54 L CB -1.053 40.888 42.059 -0.196 0.000 0.889 54 L HN 0.184 nan 8.230 nan 0.000 0.432 55 A N -0.520 122.277 122.820 -0.040 0.000 1.903 55 A HA -0.282 4.038 4.320 0.000 0.000 0.219 55 A C 2.339 179.919 177.584 -0.006 0.000 1.191 55 A CA 2.015 54.043 52.037 -0.015 0.000 0.638 55 A CB -0.643 18.355 19.000 -0.003 0.000 0.823 55 A HN 0.484 nan 8.150 nan 0.000 0.451 56 R N -0.581 119.914 120.500 -0.009 0.000 2.122 56 R HA -0.215 4.125 4.340 0.000 0.000 0.236 56 R C 2.542 178.850 176.300 0.014 0.000 1.129 56 R CA 1.726 57.825 56.100 -0.002 0.000 0.925 56 R CB -1.535 28.756 30.300 -0.014 0.000 0.850 56 R HN 0.566 nan 8.270 nan 0.000 0.431 57 A N 1.642 124.477 122.820 0.024 0.000 1.870 57 A HA -0.229 4.091 4.320 0.000 0.000 0.219 57 A C 2.425 180.055 177.584 0.077 0.000 1.224 57 A CA 2.184 54.272 52.037 0.086 0.000 0.650 57 A CB -0.933 18.116 19.000 0.081 0.000 0.836 57 A HN 0.334 nan 8.150 nan 0.000 0.454 58 I N -0.695 119.896 120.570 0.036 0.000 2.145 58 I HA -0.383 3.787 4.170 0.000 0.000 0.244 58 I C 2.558 178.666 176.117 -0.014 0.000 1.075 58 I CA 2.230 63.538 61.300 0.014 0.000 1.332 58 I CB -0.494 37.501 38.000 -0.009 0.000 1.033 58 I HN 0.365 nan 8.210 nan 0.000 0.410 59 K N 0.606 121.013 120.400 0.011 0.000 2.002 59 K HA -0.160 4.160 4.320 0.000 0.000 0.209 59 K C 2.236 178.976 176.600 0.235 0.000 1.048 59 K CA 1.415 57.751 56.287 0.082 0.000 0.930 59 K CB -0.215 32.389 32.500 0.174 0.000 0.714 59 K HN 0.259 nan 8.250 nan 0.000 0.438 60 R N 0.471 121.042 120.500 0.118 0.000 2.143 60 R HA -0.229 4.111 4.340 0.000 0.000 0.239 60 R C 2.462 178.768 176.300 0.011 0.000 1.126 60 R CA 1.751 57.841 56.100 -0.017 0.000 0.927 60 R CB -0.826 29.292 30.300 -0.303 0.000 0.860 60 R HN 0.251 nan 8.270 nan 0.000 0.433 61 A N 1.433 124.270 122.820 0.028 0.000 1.917 61 A HA -0.237 4.083 4.320 0.000 0.000 0.219 61 A C 2.196 179.823 177.584 0.071 0.000 1.182 61 A CA 1.741 53.842 52.037 0.107 0.000 0.633 61 A CB -0.547 18.552 19.000 0.165 0.000 0.819 61 A HN 0.308 nan 8.150 nan 0.000 0.448 62 R N -1.836 118.653 120.500 -0.017 0.000 2.103 62 R HA -0.200 4.140 4.340 0.000 0.000 0.242 62 R C 1.991 178.320 176.300 0.049 0.000 1.142 62 R CA 2.033 58.042 56.100 -0.152 0.000 0.960 62 R CB -0.552 29.322 30.300 -0.709 0.000 0.858 62 R HN 0.722 nan 8.270 nan 0.000 0.439 63 Y N 0.371 120.759 120.300 0.146 0.000 2.373 63 Y HA -0.055 4.495 4.550 0.000 0.000 0.293 63 Y C 1.904 177.846 175.900 0.070 0.000 1.129 63 Y CA 0.650 58.840 58.100 0.150 0.000 1.226 63 Y CB -0.053 38.446 38.460 0.066 0.000 1.000 63 Y HN -0.005 nan 8.280 nan 0.000 0.549 64 L N -0.860 120.472 121.223 0.181 0.000 2.627 64 L HA 0.011 4.351 4.340 0.000 0.000 0.233 64 L C 0.806 177.739 176.870 0.105 0.000 1.144 64 L CA 0.247 55.155 54.840 0.114 0.000 0.892 64 L CB -0.460 41.653 42.059 0.091 0.000 1.039 64 L HN 0.073 nan 8.230 nan 0.000 0.442 65 S N 0.039 115.804 115.700 0.108 0.000 3.521 65 S HA -0.174 4.296 4.470 0.000 0.000 0.362 65 S C 1.273 175.920 174.600 0.080 0.000 1.044 65 S CA 0.408 58.662 58.200 0.089 0.000 1.091 65 S CB -1.172 62.070 63.200 0.070 0.000 0.908 65 S HN 0.407 nan 8.310 nan 0.000 0.473 66 L N -1.190 120.086 121.223 0.089 0.000 2.168 66 L HA 0.251 4.591 4.340 0.000 0.000 0.203 66 L C 1.039 177.948 176.870 0.064 0.000 1.078 66 L CA 0.895 55.785 54.840 0.084 0.000 0.780 66 L CB -0.129 42.001 42.059 0.118 0.000 0.939 66 L HN 0.325 nan 8.230 nan 0.000 0.451 67 L N 0.952 122.206 121.223 0.052 0.000 2.334 67 L HA 0.445 4.785 4.340 0.000 0.000 0.273 67 L C -2.317 174.565 176.870 0.021 0.000 1.013 67 L CA -1.842 53.013 54.840 0.024 0.000 0.816 67 L CB 2.045 44.103 42.059 -0.002 0.000 1.278 67 L HN -0.189 nan 8.230 nan 0.000 0.431 68 P HA 0.128 nan 4.420 nan 0.000 0.278 68 P C -0.498 176.826 177.300 0.040 0.000 1.238 68 P CA -0.238 62.903 63.100 0.068 0.000 0.794 68 P CB 1.231 32.966 31.700 0.058 0.000 0.955 69 Y N 0.598 120.867 120.300 -0.052 0.000 2.433 69 Y HA -0.052 4.498 4.550 0.000 0.000 0.250 69 Y C 2.449 178.332 175.900 -0.028 0.000 1.027 69 Y CA 1.605 59.665 58.100 -0.067 0.000 1.040 69 Y CB -1.069 37.338 38.460 -0.089 0.000 1.033 69 Y HN 0.306 nan 8.280 nan 0.000 0.469 70 T N -1.120 113.556 114.554 0.203 0.000 3.193 70 T HA -0.074 4.276 4.350 0.000 0.000 0.407 70 T C 0.856 175.602 174.700 0.077 0.000 1.146 70 T CA 0.756 62.924 62.100 0.114 0.000 1.085 70 T CB -0.122 68.820 68.868 0.122 0.000 1.424 70 T HN 0.390 nan 8.240 nan 0.000 0.521 71 D N -1.517 118.914 120.400 0.052 0.000 3.208 71 D HA 0.120 4.760 4.640 0.000 0.000 0.281 71 D C 2.330 178.625 176.300 -0.009 0.000 1.328 71 D CA 0.245 54.257 54.000 0.020 0.000 1.102 71 D CB -0.062 40.738 40.800 0.001 0.000 1.267 71 D HN 0.516 nan 8.370 nan 0.000 0.405 72 R N 0.444 120.905 120.500 -0.065 0.000 2.189 72 R HA -0.195 4.145 4.340 0.000 0.000 0.252 72 R C 0.433 176.559 176.300 -0.289 0.000 1.134 72 R CA 1.314 57.280 56.100 -0.225 0.000 0.954 72 R CB -1.840 28.234 30.300 -0.376 0.000 0.890 72 R HN 0.379 nan 8.270 nan 0.000 0.443 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