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 1jm0_1_E DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQAIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.325 176.300 0.042 0.000 2.045 1 D CA 0.000 54.016 54.000 0.027 0.000 0.868 1 D CB 0.000 40.850 40.800 0.084 0.000 0.688 2 Y N 1.728 122.034 120.300 0.010 0.000 2.256 2 Y HA 0.028 4.578 4.550 0.000 0.000 0.288 2 Y C 1.734 177.642 175.900 0.013 0.000 1.155 2 Y CA 0.991 59.097 58.100 0.011 0.000 1.203 2 Y CB -0.650 37.815 38.460 0.008 0.000 0.980 2 Y HN 0.037 nan 8.280 nan 0.000 0.530 3 L N 0.197 120.976 121.223 -0.739 0.000 2.072 3 L HA -0.063 4.276 4.340 -0.000 0.000 0.205 3 L C 2.744 179.497 176.870 -0.194 0.000 1.079 3 L CA 1.204 55.748 54.840 -0.495 0.000 0.752 3 L CB -0.473 41.254 42.059 -0.553 0.000 0.906 3 L HN 0.100 nan 8.230 nan 0.000 0.436 4 R N -0.131 120.285 120.500 -0.140 0.000 2.120 4 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 4 R C 2.237 178.523 176.300 -0.023 0.000 1.123 4 R CA 0.904 56.969 56.100 -0.059 0.000 0.975 4 R CB -0.076 30.202 30.300 -0.037 0.000 0.866 4 R HN 0.294 nan 8.270 nan 0.000 0.446 5 E N 0.610 120.804 120.200 -0.009 0.000 2.153 5 E HA -0.174 4.175 4.350 -0.000 0.000 0.194 5 E C 2.022 178.634 176.600 0.019 0.000 0.988 5 E CA 0.919 57.330 56.400 0.018 0.000 0.811 5 E CB -0.074 29.652 29.700 0.043 0.000 0.746 5 E HN 0.389 nan 8.360 nan 0.000 0.466 6 L N 0.314 121.542 121.223 0.007 0.000 2.046 6 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 6 L C 2.584 179.468 176.870 0.023 0.000 1.077 6 L CA 0.610 55.460 54.840 0.017 0.000 0.747 6 L CB -0.455 41.606 42.059 0.004 0.000 0.896 6 L HN 0.143 nan 8.230 nan 0.000 0.432 7 L N 0.351 121.581 121.223 0.011 0.000 2.012 7 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 7 L C 2.532 179.417 176.870 0.025 0.000 1.073 7 L CA 1.879 56.731 54.840 0.021 0.000 0.748 7 L CB -0.459 41.605 42.059 0.008 0.000 0.891 7 L HN 0.155 nan 8.230 nan 0.000 0.431 8 K N -0.717 119.696 120.400 0.020 0.000 2.097 8 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 8 K C 2.079 178.697 176.600 0.031 0.000 1.049 8 K CA 1.502 57.802 56.287 0.023 0.000 0.933 8 K CB -0.470 32.041 32.500 0.019 0.000 0.717 8 K HN 0.340 nan 8.250 nan 0.000 0.442 9 L N 1.310 122.555 121.223 0.037 0.000 2.083 9 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 9 L C 2.376 179.283 176.870 0.062 0.000 1.083 9 L CA 1.083 55.952 54.840 0.047 0.000 0.752 9 L CB -0.426 41.664 42.059 0.051 0.000 0.899 9 L HN 0.248 nan 8.230 nan 0.000 0.433 10 E N 0.058 120.297 120.200 0.065 0.000 2.106 10 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 10 E C 2.135 178.770 176.600 0.058 0.000 0.984 10 E CA 0.899 57.346 56.400 0.079 0.000 0.806 10 E CB -0.275 29.475 29.700 0.083 0.000 0.750 10 E HN 0.281 nan 8.360 nan 0.000 0.458 11 L N 1.516 122.764 121.223 0.042 0.000 2.012 11 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 11 L C 2.484 179.376 176.870 0.037 0.000 1.073 11 L CA 1.859 56.717 54.840 0.031 0.000 0.748 11 L CB -0.610 41.462 42.059 0.023 0.000 0.891 11 L HN 0.009 nan 8.230 nan 0.000 0.431 12 Q N -0.253 119.570 119.800 0.038 0.000 2.096 12 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 12 Q C 2.152 178.181 176.000 0.047 0.000 0.982 12 Q CA 2.202 58.025 55.803 0.034 0.000 0.850 12 Q CB -0.535 28.220 28.738 0.027 0.000 0.901 12 Q HN 0.613 nan 8.270 nan 0.000 0.422 13 A N -0.244 122.627 122.820 0.085 0.000 1.933 13 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 13 A C 2.126 179.836 177.584 0.211 0.000 1.175 13 A CA 1.406 53.541 52.037 0.163 0.000 0.628 13 A CB -0.608 18.530 19.000 0.230 0.000 0.814 13 A HN 0.468 nan 8.150 nan 0.000 0.444 14 I N -0.698 119.945 120.570 0.122 0.000 2.353 14 I HA -0.215 3.954 4.170 -0.000 0.000 0.248 14 I C 2.385 178.551 176.117 0.081 0.000 1.119 14 I CA 1.198 62.556 61.300 0.095 0.000 1.417 14 I CB -0.164 37.855 38.000 0.032 0.000 1.078 14 I HN 0.269 nan 8.210 nan 0.000 0.421 15 K N 0.389 120.820 120.400 0.052 0.000 2.032 15 K HA -0.247 4.073 4.320 -0.000 0.000 0.209 15 K C 2.155 178.771 176.600 0.026 0.000 1.048 15 K CA 1.543 57.849 56.287 0.032 0.000 0.927 15 K CB -0.220 32.291 32.500 0.018 0.000 0.712 15 K HN 0.374 nan 8.250 nan 0.000 0.441 16 Q N -0.529 119.274 119.800 0.005 0.000 2.119 16 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 16 Q C 1.896 177.837 176.000 -0.099 0.000 0.972 16 Q CA 1.460 57.223 55.803 -0.066 0.000 0.847 16 Q CB -0.035 28.617 28.738 -0.143 0.000 0.903 16 Q HN 0.396 nan 8.270 nan 0.000 0.433 17 Y N -0.127 120.181 120.300 0.014 0.000 2.242 17 Y HA -0.204 4.345 4.550 -0.001 0.000 0.291 17 Y C 2.532 178.439 175.900 0.012 0.000 1.137 17 Y CA 1.133 59.240 58.100 0.011 0.000 1.181 17 Y CB 0.071 38.526 38.460 -0.009 0.000 0.989 17 Y HN 0.013 nan 8.280 nan 0.000 0.527 18 R N 1.267 121.849 120.500 0.137 0.000 2.073 18 R HA -0.206 4.134 4.340 -0.000 0.000 0.234 18 R C 2.033 178.360 176.300 0.045 0.000 1.134 18 R CA 2.133 58.275 56.100 0.070 0.000 0.952 18 R CB -0.634 29.689 30.300 0.038 0.000 0.850 18 R HN 0.488 nan 8.270 nan 0.000 0.433 19 E N -0.573 119.650 120.200 0.038 0.000 2.077 19 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 19 E C 1.675 178.335 176.600 0.099 0.000 0.989 19 E CA 1.325 57.743 56.400 0.030 0.000 0.800 19 E CB -0.244 29.486 29.700 0.050 0.000 0.746 19 E HN 0.448 nan 8.360 nan 0.000 0.452 20 A N 0.877 123.777 122.820 0.135 0.000 1.969 20 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 20 A C 2.153 179.855 177.584 0.198 0.000 1.169 20 A CA 0.832 53.002 52.037 0.221 0.000 0.635 20 A CB -0.490 18.554 19.000 0.074 0.000 0.810 20 A HN 0.335 nan 8.150 nan 0.000 0.445 21 L N -0.937 120.357 121.223 0.118 0.000 2.275 21 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 21 L C 2.438 179.325 176.870 0.029 0.000 1.119 21 L CA 1.017 55.904 54.840 0.079 0.000 0.790 21 L CB -0.216 41.879 42.059 0.059 0.000 0.919 21 L HN 0.310 nan 8.230 nan 0.000 0.443 22 E N -0.447 119.735 120.200 -0.030 0.000 2.150 22 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 22 E C 1.884 178.380 176.600 -0.174 0.000 0.985 22 E CA 1.387 57.702 56.400 -0.141 0.000 0.814 22 E CB -0.110 29.446 29.700 -0.240 0.000 0.752 22 E HN 0.431 nan 8.360 nan 0.000 0.466 23 Y N -1.178 119.121 120.300 -0.000 0.000 2.220 23 Y HA 0.122 4.672 4.550 0.000 0.000 0.291 23 Y C 0.690 176.591 175.900 0.002 0.000 1.129 23 Y CA 0.968 59.067 58.100 -0.001 0.000 1.161 23 Y CB 0.507 38.964 38.460 -0.005 0.000 0.997 23 Y HN -0.121 nan 8.280 nan 0.000 0.522 24 V N 0.881 120.891 119.914 0.160 0.000 2.775 24 V HA 0.266 4.386 4.120 -0.000 0.000 0.295 24 V C -1.210 174.926 176.094 0.070 0.000 1.226 24 V CA -1.199 61.159 62.300 0.097 0.000 0.934 24 V CB 1.473 33.351 31.823 0.091 0.000 1.056 24 V HN -0.091 nan 8.190 nan 0.000 0.436 25 K N 6.771 127.198 120.400 0.044 0.000 2.686 25 K HA 0.300 4.619 4.320 -0.000 0.000 0.244 25 K C -0.224 176.395 176.600 0.031 0.000 1.262 25 K CA 0.172 56.479 56.287 0.033 0.000 1.199 25 K CB -0.678 31.833 32.500 0.018 0.000 1.428 25 K HN 0.618 nan 8.250 nan 0.000 0.247 26 L N 2.030 123.278 121.223 0.041 0.000 2.361 26 L HA 0.096 4.436 4.340 -0.000 0.000 0.278 26 L C -1.070 175.815 176.870 0.025 0.000 1.113 26 L CA -1.708 53.152 54.840 0.034 0.000 0.849 26 L CB 0.361 42.445 42.059 0.042 0.000 1.155 26 L HN 0.032 nan 8.230 nan 0.000 0.452 27 P HA -0.226 nan 4.420 nan 0.000 0.216 27 P C 1.721 179.019 177.300 -0.003 0.000 1.154 27 P CA 0.932 64.033 63.100 0.002 0.000 0.865 27 P CB 0.278 31.978 31.700 -0.000 0.000 0.789 28 V N -0.793 119.124 119.914 0.005 0.000 2.490 28 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 28 V C 2.188 178.279 176.094 -0.005 0.000 1.061 28 V CA 1.565 63.864 62.300 -0.001 0.000 1.064 28 V CB -0.991 30.839 31.823 0.013 0.000 0.670 28 V HN 0.010 nan 8.190 nan 0.000 0.461 29 L N -0.145 121.099 121.223 0.034 0.000 2.141 29 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 29 L C 2.722 179.589 176.870 -0.005 0.000 1.094 29 L CA 1.372 56.258 54.840 0.076 0.000 0.763 29 L CB -0.802 41.351 42.059 0.157 0.000 0.908 29 L HN 0.408 nan 8.230 nan 0.000 0.437 30 A N 0.279 123.091 122.820 -0.013 0.000 1.898 30 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 30 A C 2.349 179.879 177.584 -0.091 0.000 1.181 30 A CA 1.854 53.868 52.037 -0.040 0.000 0.620 30 A CB -0.332 18.654 19.000 -0.024 0.000 0.819 30 A HN 0.263 nan 8.150 nan 0.000 0.442 31 K N -0.120 120.226 120.400 -0.090 0.000 2.057 31 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 31 K C 1.676 178.163 176.600 -0.189 0.000 1.050 31 K CA 1.447 57.666 56.287 -0.114 0.000 0.935 31 K CB -0.373 32.079 32.500 -0.080 0.000 0.715 31 K HN 0.495 nan 8.250 nan 0.000 0.439 32 I N 0.663 121.085 120.570 -0.246 0.000 2.179 32 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 32 I C 2.173 177.974 176.117 -0.527 0.000 1.088 32 I CA 0.737 61.776 61.300 -0.435 0.000 1.357 32 I CB -0.353 37.249 38.000 -0.662 0.000 1.051 32 I HN 0.204 nan 8.210 nan 0.000 0.409 33 L N 0.833 121.788 121.223 -0.447 0.000 2.081 33 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 33 L C 2.423 179.137 176.870 -0.260 0.000 1.080 33 L CA 1.958 56.620 54.840 -0.297 0.000 0.754 33 L CB -0.722 41.270 42.059 -0.112 0.000 0.893 33 L HN 0.177 nan 8.230 nan 0.000 0.433 34 E N -0.147 119.912 120.200 -0.233 0.000 2.110 34 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 34 E C 1.946 178.352 176.600 -0.323 0.000 0.988 34 E CA 1.274 57.541 56.400 -0.221 0.000 0.804 34 E CB -0.384 29.218 29.700 -0.163 0.000 0.745 34 E HN 0.591 nan 8.360 nan 0.000 0.458 35 D N 0.838 121.005 120.400 -0.388 0.000 2.117 35 D HA -0.131 4.508 4.640 -0.000 0.000 0.197 35 D C 1.786 177.512 176.300 -0.956 0.000 0.987 35 D CA 0.777 54.422 54.000 -0.591 0.000 0.829 35 D CB -0.033 40.477 40.800 -0.483 0.000 0.961 35 D HN 0.168 nan 8.370 nan 0.000 0.460 36 E N 0.992 120.796 120.200 -0.660 0.000 2.110 36 E HA -0.174 4.175 4.350 -0.000 0.000 0.193 36 E C 2.015 178.411 176.600 -0.340 0.000 0.988 36 E CA 0.738 56.863 56.400 -0.459 0.000 0.804 36 E CB -0.326 29.261 29.700 -0.189 0.000 0.745 36 E HN 0.526 nan 8.360 nan 0.000 0.458 37 E N 0.949 120.965 120.200 -0.307 0.000 2.077 37 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 37 E C 2.120 178.537 176.600 -0.305 0.000 0.989 37 E CA 1.016 57.279 56.400 -0.229 0.000 0.800 37 E CB -0.073 29.520 29.700 -0.178 0.000 0.746 37 E HN 0.128 nan 8.360 nan 0.000 0.452 38 K N 0.523 120.641 120.400 -0.469 0.000 2.032 38 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 38 K C 1.907 178.024 176.600 -0.804 0.000 1.048 38 K CA 1.662 57.519 56.287 -0.717 0.000 0.927 38 K CB -0.140 31.847 32.500 -0.855 0.000 0.712 38 K HN 0.319 nan 8.250 nan 0.000 0.441 39 H N -0.056 118.665 119.070 -0.582 0.000 2.319 39 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 39 H C 2.287 177.542 175.328 -0.122 0.000 1.092 39 H CA 1.446 57.310 56.048 -0.306 0.000 1.302 39 H CB -0.009 29.674 29.762 -0.133 0.000 1.373 39 H HN 0.220 nan 8.280 nan 0.000 0.497 40 I N 0.698 121.265 120.570 -0.005 0.000 2.439 40 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 40 I C 2.545 178.675 176.117 0.022 0.000 1.139 40 I CA 0.864 62.177 61.300 0.022 0.000 1.438 40 I CB -0.051 37.950 38.000 0.001 0.000 1.085 40 I HN 0.343 nan 8.210 nan 0.000 0.427 41 E N 0.504 120.681 120.200 -0.038 0.000 2.047 41 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 41 E C 2.043 178.740 176.600 0.162 0.000 0.987 41 E CA 1.456 57.866 56.400 0.016 0.000 0.799 41 E CB -0.153 29.517 29.700 -0.050 0.000 0.752 41 E HN 0.499 nan 8.360 nan 0.000 0.449 42 W N 1.106 122.427 121.300 0.035 0.000 2.355 42 W HA -0.117 4.543 4.660 -0.001 0.000 0.309 42 W C 2.333 178.860 176.519 0.012 0.000 1.206 42 W CA 0.518 57.879 57.345 0.027 0.000 1.284 42 W CB -1.114 28.371 29.460 0.042 0.000 1.145 42 W HN 0.156 nan 8.180 nan 0.000 0.502 43 L N -0.196 121.180 121.223 0.256 0.000 2.046 43 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 43 L C 2.425 179.344 176.870 0.081 0.000 1.077 43 L CA 1.914 56.832 54.840 0.131 0.000 0.747 43 L CB -0.949 41.166 42.059 0.093 0.000 0.896 43 L HN -0.059 nan 8.230 nan 0.000 0.432 44 E N 0.107 120.354 120.200 0.078 0.000 2.110 44 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 44 E C 1.968 178.600 176.600 0.054 0.000 0.988 44 E CA 1.870 58.300 56.400 0.051 0.000 0.804 44 E CB -0.135 29.590 29.700 0.042 0.000 0.745 44 E HN 0.240 nan 8.360 nan 0.000 0.458 45 T N 0.460 115.064 114.554 0.083 0.000 2.684 45 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 45 T C 1.760 176.484 174.700 0.041 0.000 1.036 45 T CA 1.715 63.856 62.100 0.068 0.000 1.148 45 T CB -0.261 68.667 68.868 0.100 0.000 0.863 45 T HN 0.205 nan 8.240 nan 0.000 0.436 46 I N 0.089 120.684 120.570 0.042 0.000 2.761 46 I HA 0.043 4.213 4.170 -0.000 0.000 0.261 46 I C 1.638 177.754 176.117 -0.001 0.000 1.198 46 I CA 0.983 62.290 61.300 0.011 0.000 1.482 46 I CB -0.067 37.934 38.000 0.000 0.000 1.100 46 I HN 0.188 nan 8.210 nan 0.000 0.445 47 L N -0.629 120.596 121.223 0.003 0.000 2.781 47 L HA 0.371 4.710 4.340 -0.000 0.000 0.245 47 L C 1.384 178.253 176.870 -0.003 0.000 1.118 47 L CA -0.279 54.554 54.840 -0.011 0.000 0.918 47 L CB -0.195 41.850 42.059 -0.022 0.000 1.246 47 L HN 0.116 nan 8.230 nan 0.000 0.526 48 G N 0.000 108.805 108.800 0.008 0.000 5.446 48 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 48 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 48 G CA 0.000 45.105 45.100 0.009 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925