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 3ofd_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 2.426 122.826 120.400 0.001 0.000 2.405 2 K HA 0.030 4.350 4.320 -0.000 0.000 0.273 2 K C -0.740 175.866 176.600 0.009 0.000 1.116 2 K CA 0.419 56.705 56.287 -0.001 0.000 1.155 2 K CB 0.342 32.841 32.500 -0.003 0.000 0.858 2 K HN 0.446 nan 8.250 nan 0.000 0.477 3 R N 2.596 123.104 120.500 0.013 0.000 2.357 3 R HA 0.010 4.350 4.340 -0.000 0.000 0.296 3 R C 1.410 177.745 176.300 0.058 0.000 1.052 3 R CA 0.285 56.407 56.100 0.037 0.000 0.988 3 R CB 1.035 31.364 30.300 0.049 0.000 1.025 3 R HN 0.909 nan 8.270 nan 0.000 0.469 4 T N 0.286 114.883 114.554 0.072 0.000 2.795 4 T HA -0.240 4.110 4.350 -0.000 0.000 0.266 4 T C 0.928 175.725 174.700 0.162 0.000 1.056 4 T CA 1.165 63.318 62.100 0.088 0.000 1.141 4 T CB -0.236 68.674 68.868 0.071 0.000 0.840 4 T HN 0.541 nan 8.240 nan 0.000 0.493 5 F N 2.451 122.394 119.950 -0.012 0.000 2.391 5 F HA 0.413 4.940 4.527 0.000 0.000 0.359 5 F C -0.217 175.575 175.800 -0.013 0.000 1.122 5 F CA -1.241 56.749 58.000 -0.016 0.000 1.120 5 F CB 0.620 39.608 39.000 -0.019 0.000 1.142 5 F HN -0.030 nan 8.300 nan 0.000 0.483 6 Q N 8.368 128.016 119.800 -0.253 0.000 2.533 6 Q HA 0.263 4.603 4.340 -0.000 0.000 0.251 6 Q C -2.320 173.455 176.000 -0.374 0.000 0.966 6 Q CA -1.770 53.832 55.803 -0.334 0.000 0.714 6 Q CB 1.512 30.173 28.738 -0.127 0.000 1.284 6 Q HN 0.553 nan 8.270 nan 0.000 0.478 7 P HA 0.103 nan 4.420 nan 0.000 0.268 7 P C -0.622 176.588 177.300 -0.149 0.000 1.208 7 P CA 0.050 62.916 63.100 -0.389 0.000 0.777 7 P CB 0.656 32.126 31.700 -0.385 0.000 0.875 8 S N -0.433 115.233 115.700 -0.057 0.000 2.486 8 S HA 0.035 4.505 4.470 -0.000 0.000 0.184 8 S C 0.215 174.823 174.600 0.013 0.000 0.774 8 S CA -0.716 57.471 58.200 -0.020 0.000 0.995 8 S CB -0.193 62.998 63.200 -0.015 0.000 1.427 8 S HN 0.231 nan 8.310 nan 0.000 0.398 9 V N 3.084 123.007 119.914 0.015 0.000 2.594 9 V HA -0.100 4.020 4.120 -0.000 0.000 0.253 9 V C 1.957 178.072 176.094 0.034 0.000 1.069 9 V CA 2.200 64.518 62.300 0.031 0.000 1.082 9 V CB -0.401 31.437 31.823 0.025 0.000 0.680 9 V HN 0.860 nan 8.190 nan 0.000 0.469 10 L N -0.086 121.153 121.223 0.027 0.000 2.046 10 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 10 L C 2.536 179.430 176.870 0.040 0.000 1.077 10 L CA 2.541 57.399 54.840 0.029 0.000 0.747 10 L CB -0.317 41.754 42.059 0.021 0.000 0.896 10 L HN 0.373 nan 8.230 nan 0.000 0.432 11 K N -0.504 119.922 120.400 0.042 0.000 2.128 11 K HA -0.158 4.162 4.320 -0.000 0.000 0.202 11 K C 2.350 178.999 176.600 0.081 0.000 1.050 11 K CA 0.450 56.772 56.287 0.057 0.000 0.966 11 K CB -0.204 32.326 32.500 0.050 0.000 0.759 11 K HN 0.105 nan 8.250 nan 0.000 0.454 12 R N 0.836 121.379 120.500 0.071 0.000 2.139 12 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 12 R C 1.798 178.154 176.300 0.093 0.000 1.145 12 R CA 1.785 57.926 56.100 0.068 0.000 0.976 12 R CB -0.317 30.025 30.300 0.070 0.000 0.866 12 R HN 0.309 nan 8.270 nan 0.000 0.449 13 N N 0.501 119.253 118.700 0.087 0.000 2.395 13 N HA -0.083 4.657 4.740 -0.000 0.000 0.175 13 N C 1.541 177.111 175.510 0.099 0.000 1.029 13 N CA 0.503 53.610 53.050 0.095 0.000 0.897 13 N CB 0.014 38.544 38.487 0.072 0.000 0.991 13 N HN 0.240 nan 8.380 nan 0.000 0.441 14 R N -0.299 120.253 120.500 0.088 0.000 2.275 14 R HA 0.186 4.526 4.340 -0.000 0.000 0.199 14 R C 0.298 176.639 176.300 0.069 0.000 0.989 14 R CA 0.492 56.632 56.100 0.068 0.000 1.016 14 R CB 0.237 30.567 30.300 0.050 0.000 0.918 14 R HN -0.006 nan 8.270 nan 0.000 0.473 15 S N -1.207 114.570 115.700 0.128 0.000 2.846 15 S HA 0.173 4.643 4.470 -0.000 0.000 0.249 15 S C -0.723 173.879 174.600 0.003 0.000 1.028 15 S CA -0.378 57.878 58.200 0.094 0.000 1.043 15 S CB 0.544 63.834 63.200 0.149 0.000 0.990 15 S HN 0.396 nan 8.310 nan 0.000 0.564 16 H N -0.740 118.342 119.070 0.021 0.000 3.749 16 H HA 0.255 4.811 4.556 -0.000 0.000 0.266 16 H C 0.817 176.169 175.328 0.040 0.000 1.123 16 H CA -0.072 55.991 56.048 0.024 0.000 1.189 16 H CB 0.074 29.851 29.762 0.026 0.000 1.731 16 H HN 0.304 nan 8.280 nan 0.000 0.863 17 G N -0.629 108.252 108.800 0.134 0.000 2.507 17 G HA2 0.199 4.159 3.960 -0.000 0.000 0.271 17 G HA3 0.199 4.159 3.960 -0.000 0.000 0.271 17 G C 0.791 175.766 174.900 0.125 0.000 1.189 17 G CA -0.435 44.745 45.100 0.133 0.000 0.859 17 G HN 0.266 nan 8.290 nan 0.000 0.542 18 F N 1.082 121.048 119.950 0.025 0.000 2.045 18 F HA -0.260 4.267 4.527 -0.000 0.000 0.297 18 F C 2.901 178.706 175.800 0.007 0.000 1.114 18 F CA 2.179 60.188 58.000 0.014 0.000 1.207 18 F CB 0.112 39.120 39.000 0.013 0.000 0.964 18 F HN 0.441 nan 8.300 nan 0.000 0.486 19 R N 0.111 120.611 120.500 -0.001 0.000 2.117 19 R HA -0.214 4.126 4.340 -0.000 0.000 0.243 19 R C 2.352 178.558 176.300 -0.156 0.000 1.143 19 R CA 1.287 57.320 56.100 -0.111 0.000 0.968 19 R CB -0.858 29.460 30.300 0.030 0.000 0.863 19 R HN 0.485 nan 8.270 nan 0.000 0.444 20 A N 0.911 123.673 122.820 -0.096 0.000 1.897 20 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 20 A C 2.130 179.628 177.584 -0.143 0.000 1.181 20 A CA 1.127 53.108 52.037 -0.094 0.000 0.620 20 A CB -0.364 18.605 19.000 -0.052 0.000 0.821 20 A HN 0.205 nan 8.150 nan 0.000 0.443 21 R N -0.693 119.709 120.500 -0.163 0.000 2.083 21 R HA -0.075 4.265 4.340 -0.000 0.000 0.237 21 R C 2.092 178.251 176.300 -0.236 0.000 1.137 21 R CA 1.967 57.966 56.100 -0.168 0.000 0.951 21 R CB -0.284 29.951 30.300 -0.108 0.000 0.851 21 R HN 0.499 nan 8.270 nan 0.000 0.434 22 M N -0.081 119.264 119.600 -0.426 0.000 2.618 22 M HA 0.156 4.636 4.480 -0.000 0.000 0.240 22 M C -0.312 175.838 176.300 -0.250 0.000 1.123 22 M CA 0.604 55.655 55.300 -0.414 0.000 1.060 22 M CB 0.379 32.510 32.600 -0.781 0.000 1.535 22 M HN 0.194 nan 8.290 nan 0.000 0.507 23 A N 1.181 123.880 122.820 -0.201 0.000 3.175 23 A HA 0.479 4.799 4.320 -0.000 0.000 0.289 23 A C -0.107 177.419 177.584 -0.097 0.000 1.429 23 A CA -0.146 51.815 52.037 -0.127 0.000 1.155 23 A CB -0.192 18.744 19.000 -0.106 0.000 1.169 23 A HN 0.420 nan 8.150 nan 0.000 0.574 24 T N -0.472 114.029 114.554 -0.088 0.000 4.013 24 T HA 0.057 4.407 4.350 -0.000 0.000 0.431 24 T C -0.171 174.493 174.700 -0.059 0.000 1.108 24 T CA -0.422 61.637 62.100 -0.068 0.000 1.053 24 T CB 0.267 69.093 68.868 -0.070 0.000 1.295 24 T HN 0.437 nan 8.240 nan 0.000 0.437 25 K N 3.359 123.733 120.400 -0.044 0.000 2.522 25 K HA 0.232 4.552 4.320 -0.000 0.000 0.194 25 K C 1.326 177.908 176.600 -0.029 0.000 1.026 25 K CA 0.457 56.723 56.287 -0.035 0.000 1.119 25 K CB -0.038 32.446 32.500 -0.027 0.000 0.856 25 K HN 0.610 nan 8.250 nan 0.000 0.513 26 N N -1.652 117.028 118.700 -0.033 0.000 2.210 26 N HA 0.036 4.776 4.740 -0.000 0.000 0.203 26 N C 1.193 176.683 175.510 -0.032 0.000 1.175 26 N CA 0.018 53.051 53.050 -0.028 0.000 0.894 26 N CB 0.692 39.163 38.487 -0.026 0.000 1.041 26 N HN 0.206 nan 8.380 nan 0.000 0.506 27 G N 1.311 110.085 108.800 -0.043 0.000 2.692 27 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.209 27 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.209 27 G C 1.332 176.203 174.900 -0.048 0.000 1.166 27 G CA 0.004 45.074 45.100 -0.050 0.000 0.844 27 G HN 0.201 nan 8.290 nan 0.000 0.596 28 R N 0.571 121.034 120.500 -0.062 0.000 2.170 28 R HA -0.123 4.217 4.340 -0.000 0.000 0.242 28 R C 2.115 178.401 176.300 -0.022 0.000 1.145 28 R CA 1.850 57.915 56.100 -0.058 0.000 0.984 28 R CB -0.609 29.645 30.300 -0.076 0.000 0.869 28 R HN 0.451 nan 8.270 nan 0.000 0.455 29 Q N 0.849 120.637 119.800 -0.021 0.000 2.443 29 Q HA -0.100 4.240 4.340 -0.000 0.000 0.213 29 Q C 1.585 177.584 176.000 -0.002 0.000 0.982 29 Q CA 1.222 57.019 55.803 -0.010 0.000 0.894 29 Q CB 0.190 28.921 28.738 -0.012 0.000 0.947 29 Q HN 0.392 nan 8.270 nan 0.000 0.480 30 V N 0.187 120.100 119.914 -0.003 0.000 2.535 30 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 30 V C 1.908 178.015 176.094 0.021 0.000 1.045 30 V CA 0.916 63.220 62.300 0.007 0.000 1.058 30 V CB -0.190 31.635 31.823 0.003 0.000 0.689 30 V HN 0.372 nan 8.190 nan 0.000 0.461 31 L N 0.247 121.489 121.223 0.032 0.000 2.642 31 L HA -0.082 4.258 4.340 -0.000 0.000 0.236 31 L C 2.339 179.234 176.870 0.042 0.000 1.169 31 L CA 0.816 55.689 54.840 0.056 0.000 0.851 31 L CB -0.558 41.559 42.059 0.096 0.000 0.968 31 L HN 0.357 nan 8.230 nan 0.000 0.453 32 A N 0.353 123.188 122.820 0.026 0.000 1.850 32 A HA -0.098 4.222 4.320 -0.000 0.000 0.212 32 A C 2.268 179.862 177.584 0.017 0.000 1.208 32 A CA 0.754 52.803 52.037 0.020 0.000 0.609 32 A CB -0.202 18.806 19.000 0.013 0.000 0.860 32 A HN 0.274 nan 8.150 nan 0.000 0.448 33 R N -0.343 120.166 120.500 0.014 0.000 2.237 33 R HA 0.088 4.428 4.340 -0.000 0.000 0.219 33 R C 2.133 178.442 176.300 0.015 0.000 1.080 33 R CA 0.629 56.736 56.100 0.012 0.000 0.995 33 R CB -0.186 30.120 30.300 0.009 0.000 0.875 33 R HN 0.290 nan 8.270 nan 0.000 0.462 34 R N 0.507 121.020 120.500 0.021 0.000 2.066 34 R HA 0.021 4.361 4.340 -0.000 0.000 0.232 34 R C 1.784 178.097 176.300 0.022 0.000 1.131 34 R CA 1.446 57.562 56.100 0.025 0.000 0.955 34 R CB -0.140 30.183 30.300 0.039 0.000 0.851 34 R HN 0.210 nan 8.270 nan 0.000 0.432 35 R N -0.298 120.216 120.500 0.024 0.000 2.276 35 R HA 0.160 4.500 4.340 -0.000 0.000 0.196 35 R C 1.727 178.035 176.300 0.013 0.000 0.961 35 R CA 0.584 56.696 56.100 0.019 0.000 1.024 35 R CB 0.219 30.534 30.300 0.023 0.000 0.940 35 R HN 0.104 nan 8.270 nan 0.000 0.480 36 A N 0.509 123.337 122.820 0.012 0.000 2.178 36 A HA 0.008 4.328 4.320 -0.000 0.000 0.211 36 A C 1.625 179.213 177.584 0.007 0.000 1.157 36 A CA 0.712 52.755 52.037 0.009 0.000 0.780 36 A CB 0.143 19.148 19.000 0.008 0.000 0.828 36 A HN 0.063 nan 8.150 nan 0.000 0.476 37 K N -1.340 119.065 120.400 0.009 0.000 2.367 37 K HA 0.236 4.556 4.320 -0.000 0.000 0.194 37 K C 1.510 178.114 176.600 0.006 0.000 1.027 37 K CA 0.500 56.792 56.287 0.007 0.000 1.075 37 K CB 0.122 32.627 32.500 0.008 0.000 0.845 37 K HN 0.490 nan 8.250 nan 0.000 0.529 38 G N 2.188 110.992 108.800 0.007 0.000 4.430 38 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.332 38 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.332 38 G C -0.142 174.761 174.900 0.006 0.000 1.338 38 G CA 0.748 45.851 45.100 0.005 0.000 1.024 38 G HN 0.396 nan 8.290 nan 0.000 0.750 39 R N -0.708 119.794 120.500 0.004 0.000 1.507 39 R HA 0.123 4.463 4.340 -0.000 0.000 0.404 39 R C 1.324 177.624 176.300 0.000 0.000 1.291 39 R CA 1.741 57.843 56.100 0.004 0.000 1.082 39 R CB -1.140 29.165 30.300 0.008 0.000 3.235 39 R HN 2.214 nan 8.270 nan 0.000 0.491 40 A N 5.664 128.483 122.820 -0.002 0.000 1.908 40 A HA -0.162 4.158 4.320 -0.000 0.000 0.211 40 A C 0.477 178.055 177.584 -0.009 0.000 1.225 40 A CA 1.885 53.918 52.037 -0.006 0.000 0.689 40 A CB -0.291 18.706 19.000 -0.006 0.000 0.843 40 A HN 0.712 nan 8.150 nan 0.000 0.472 41 R N 0.009 120.505 120.500 -0.007 0.000 2.351 41 R HA 0.272 4.612 4.340 -0.000 0.000 0.321 41 R C 0.343 176.644 176.300 0.001 0.000 1.182 41 R CA -0.316 55.779 56.100 -0.008 0.000 1.011 41 R CB 0.166 30.464 30.300 -0.004 0.000 1.048 41 R HN 0.416 nan 8.270 nan 0.000 0.490 42 L N 1.920 123.142 121.223 -0.003 0.000 2.622 42 L HA -0.052 4.288 4.340 -0.000 0.000 0.233 42 L C 1.012 177.908 176.870 0.043 0.000 1.156 42 L CA 1.768 56.618 54.840 0.016 0.000 0.866 42 L CB 0.174 42.239 42.059 0.010 0.000 0.980 42 L HN 0.752 nan 8.230 nan 0.000 0.448 43 T N -2.628 111.951 114.554 0.041 0.000 4.326 43 T HA -0.007 4.343 4.350 -0.000 0.000 0.311 43 T C 0.139 174.876 174.700 0.061 0.000 0.899 43 T CA 0.432 62.575 62.100 0.073 0.000 0.760 43 T CB -0.847 68.103 68.868 0.137 0.000 1.075 43 T HN 0.337 nan 8.240 nan 0.000 0.708 44 V N 1.928 121.861 119.914 0.032 0.000 5.404 44 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 44 V C 0.842 176.960 176.094 0.041 0.000 0.682 44 V CA 1.479 63.795 62.300 0.025 0.000 0.608 44 V CB -3.232 28.602 31.823 0.019 0.000 0.311 44 V HN 0.846 nan 8.190 nan 0.000 0.680 45 S N -2.620 113.108 115.700 0.047 0.000 2.634 45 S HA 0.429 4.899 4.470 -0.000 0.000 0.221 45 S C 0.465 175.091 174.600 0.043 0.000 0.952 45 S CA -0.158 58.083 58.200 0.067 0.000 0.930 45 S CB 0.519 63.787 63.200 0.114 0.000 0.780 45 S HN 0.787 nan 8.310 nan 0.000 0.498 46 K N 0.000 120.414 120.400 0.023 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 46 K CA 0.000 56.295 56.287 0.014 0.000 0.838 46 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543