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 1u7m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDYLRELYKL EQQAMKLYRE ASEKARNPEK KSVLQKILED EEKHIEWLET DATA SEQUENCE ING 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 4.377 4.480 -0.171 0.000 0.227 1 M C 0.000 175.964 176.300 -0.560 0.000 1.140 1 M CA 0.000 55.182 55.300 -0.196 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.087 0.000 1.302 2 D N 0.112 120.317 120.400 -0.325 0.000 2.352 2 D HA 0.144 4.590 4.640 -0.324 0.000 0.236 2 D C 0.764 176.926 176.300 -0.230 0.000 1.148 2 D CA -0.604 53.230 54.000 -0.277 0.000 0.844 2 D CB -0.200 40.531 40.800 -0.115 0.000 0.933 2 D HN 0.257 8.532 8.370 -0.158 0.000 0.507 3 Y N -2.716 117.604 120.300 0.033 0.000 2.569 3 Y HA -0.277 4.295 4.550 0.035 0.000 0.293 3 Y C 0.794 176.727 175.900 0.055 0.000 1.144 3 Y CA -0.451 57.671 58.100 0.038 0.000 1.321 3 Y CB -1.594 36.884 38.460 0.030 0.000 0.982 3 Y HN -0.193 7.358 8.280 -1.051 0.099 0.558 4 L N -1.234 120.059 121.223 0.117 0.000 2.081 4 L HA -0.375 4.150 4.340 0.308 0.000 0.212 4 L C 1.651 178.656 176.870 0.225 0.000 1.080 4 L CA 3.086 58.045 54.840 0.198 0.000 0.754 4 L CB -0.946 41.172 42.059 0.098 0.000 0.893 4 L HN -0.375 7.658 8.230 -0.206 0.073 0.433 5 R N -1.741 118.855 120.500 0.160 0.000 2.096 5 R HA -0.407 4.035 4.340 0.169 0.000 0.235 5 R C 2.226 178.611 176.300 0.141 0.000 1.127 5 R CA 3.520 59.701 56.100 0.135 0.000 0.968 5 R CB -0.553 29.777 30.300 0.050 0.000 0.861 5 R HN -0.378 7.933 8.270 0.098 0.018 0.440 6 E N 0.478 120.761 120.200 0.139 0.000 2.072 6 E HA -0.265 4.141 4.350 0.093 0.000 0.191 6 E C 2.367 179.048 176.600 0.135 0.000 0.985 6 E CA 2.903 59.376 56.400 0.122 0.000 0.801 6 E CB -0.288 29.484 29.700 0.120 0.000 0.750 6 E HN -0.514 7.837 8.360 0.150 0.099 0.452 7 L N -0.470 120.852 121.223 0.165 0.000 1.994 7 L HA -0.384 4.018 4.340 0.103 0.000 0.208 7 L C 1.978 178.955 176.870 0.179 0.000 1.071 7 L CA 3.753 58.679 54.840 0.143 0.000 0.745 7 L CB -0.539 41.601 42.059 0.135 0.000 0.892 7 L HN -0.514 7.835 8.230 0.199 0.000 0.431 8 Y N -0.498 119.842 120.300 0.067 0.000 2.151 8 Y HA -0.584 3.999 4.550 0.055 0.000 0.284 8 Y C 2.043 177.970 175.900 0.044 0.000 1.166 8 Y CA 2.776 60.908 58.100 0.054 0.000 1.163 8 Y CB -0.383 38.107 38.460 0.050 0.000 0.974 8 Y HN 0.095 8.568 8.280 0.322 0.000 0.511 9 K N -1.042 119.490 120.400 0.220 0.000 2.057 9 K HA -0.342 4.033 4.320 0.092 0.000 0.207 9 K C 2.476 179.141 176.600 0.107 0.000 1.049 9 K CA 3.489 59.843 56.287 0.112 0.000 0.931 9 K CB -0.049 32.485 32.500 0.056 0.000 0.714 9 K HN -0.089 8.287 8.250 0.210 0.000 0.440 10 L N -0.692 120.594 121.223 0.105 0.000 2.093 10 L HA -0.387 3.995 4.340 0.071 0.000 0.208 10 L C 2.149 179.079 176.870 0.101 0.000 1.085 10 L CA 3.111 58.003 54.840 0.086 0.000 0.755 10 L CB -0.290 41.811 42.059 0.070 0.000 0.904 10 L HN -0.430 7.868 8.230 0.113 0.000 0.435 11 E N -1.108 119.165 120.200 0.122 0.000 2.097 11 E HA -0.417 4.003 4.350 0.116 0.000 0.196 11 E C 3.031 179.712 176.600 0.135 0.000 1.000 11 E CA 3.515 59.990 56.400 0.125 0.000 0.804 11 E CB -0.428 29.338 29.700 0.110 0.000 0.740 11 E HN 0.181 8.621 8.360 0.133 0.000 0.454 12 Q N -1.715 118.179 119.800 0.157 0.000 2.331 12 Q HA -0.133 4.282 4.340 0.125 0.000 0.203 12 Q C 2.600 178.656 176.000 0.094 0.000 0.944 12 Q CA 2.393 58.275 55.803 0.131 0.000 0.892 12 Q CB 0.262 29.084 28.738 0.139 0.000 0.983 12 Q HN 0.158 8.357 8.270 0.190 0.186 0.482 13 Q N -0.095 119.754 119.800 0.082 0.000 2.119 13 Q HA -0.251 4.115 4.340 0.043 0.000 0.201 13 Q C 2.287 178.322 176.000 0.058 0.000 0.972 13 Q CA 2.789 58.625 55.803 0.056 0.000 0.847 13 Q CB -0.408 28.355 28.738 0.043 0.000 0.903 13 Q HN 0.189 8.425 8.270 0.090 0.088 0.433 14 A N -0.068 122.809 122.820 0.095 0.000 1.902 14 A HA -0.265 4.073 4.320 0.030 0.000 0.217 14 A C 1.934 179.669 177.584 0.252 0.000 1.181 14 A CA 2.986 55.108 52.037 0.142 0.000 0.623 14 A CB -0.860 18.279 19.000 0.231 0.000 0.818 14 A HN -0.289 7.925 8.150 0.106 0.000 0.443 15 M N -1.038 118.692 119.600 0.217 0.000 2.117 15 M HA -0.305 4.336 4.480 0.267 0.000 0.262 15 M C 1.874 178.260 176.300 0.143 0.000 1.065 15 M CA 2.224 57.638 55.300 0.190 0.000 1.114 15 M CB -0.422 32.236 32.600 0.096 0.000 1.361 15 M HN -0.639 7.680 8.290 0.164 0.069 0.408 16 K N -0.967 119.486 120.400 0.088 0.000 2.097 16 K HA -0.229 4.120 4.320 0.049 0.000 0.205 16 K C 2.972 179.590 176.600 0.030 0.000 1.050 16 K CA 2.664 58.981 56.287 0.050 0.000 0.938 16 K CB -0.362 32.158 32.500 0.033 0.000 0.718 16 K HN 0.012 8.206 8.250 0.084 0.106 0.442 17 L N -0.274 120.951 121.223 0.003 0.000 2.017 17 L HA -0.408 3.897 4.340 -0.059 0.000 0.208 17 L C 2.105 178.924 176.870 -0.084 0.000 1.073 17 L CA 3.106 57.902 54.840 -0.073 0.000 0.745 17 L CB 0.033 42.001 42.059 -0.151 0.000 0.894 17 L HN -0.561 7.680 8.230 0.018 0.000 0.432 18 Y N -1.748 118.549 120.300 -0.006 0.000 2.274 18 Y HA -0.448 4.096 4.550 -0.010 0.000 0.290 18 Y C 2.217 178.110 175.900 -0.012 0.000 1.145 18 Y CA 3.738 61.832 58.100 -0.011 0.000 1.203 18 Y CB -0.690 37.759 38.460 -0.017 0.000 0.984 18 Y HN 0.463 8.681 8.280 0.081 0.111 0.533 19 R N -1.802 118.778 120.500 0.133 0.000 2.117 19 R HA -0.344 4.036 4.340 0.068 0.000 0.243 19 R C 1.472 177.799 176.300 0.045 0.000 1.143 19 R CA 2.719 58.861 56.100 0.070 0.000 0.968 19 R CB -0.434 29.894 30.300 0.047 0.000 0.863 19 R HN -0.037 8.314 8.270 0.135 0.000 0.444 20 E N -3.090 117.127 120.200 0.028 0.000 2.201 20 E HA -0.034 4.322 4.350 0.011 0.000 0.193 20 E C 1.299 177.902 176.600 0.005 0.000 0.957 20 E CA 1.621 58.026 56.400 0.008 0.000 0.858 20 E CB 0.860 30.555 29.700 -0.008 0.000 0.816 20 E HN -0.653 7.598 8.360 0.025 0.124 0.475 21 A N 0.404 123.222 122.820 -0.004 0.000 1.917 21 A HA -0.348 3.958 4.320 -0.024 0.000 0.219 21 A C 1.751 179.360 177.584 0.041 0.000 1.182 21 A CA 3.212 55.247 52.037 -0.003 0.000 0.633 21 A CB -0.933 18.037 19.000 -0.050 0.000 0.819 21 A HN 0.317 8.456 8.150 -0.017 0.000 0.448 22 S N -2.642 113.099 115.700 0.069 0.000 2.400 22 S HA -0.408 4.098 4.470 0.059 0.000 0.232 22 S C 2.050 176.667 174.600 0.029 0.000 1.025 22 S CA 3.136 61.368 58.200 0.054 0.000 0.993 22 S CB -0.427 62.806 63.200 0.053 0.000 0.808 22 S HN -0.225 8.140 8.310 0.092 0.000 0.478 23 E N 1.583 121.796 120.200 0.021 0.000 2.076 23 E HA -0.230 4.127 4.350 0.011 0.000 0.190 23 E C 2.529 179.134 176.600 0.008 0.000 0.979 23 E CA 2.685 59.092 56.400 0.012 0.000 0.807 23 E CB -0.120 29.584 29.700 0.008 0.000 0.761 23 E HN -0.405 7.818 8.360 0.022 0.151 0.454 24 K N -1.314 119.089 120.400 0.006 0.000 2.148 24 K HA -0.170 4.151 4.320 0.002 0.000 0.204 24 K C 1.886 178.491 176.600 0.007 0.000 1.050 24 K CA 1.554 57.843 56.287 0.003 0.000 0.942 24 K CB 0.060 32.557 32.500 -0.004 0.000 0.724 24 K HN -0.648 7.605 8.250 0.006 0.000 0.446 25 A N -0.844 121.985 122.820 0.015 0.000 2.281 25 A HA -0.002 4.328 4.320 0.016 0.000 0.231 25 A C -0.218 177.375 177.584 0.016 0.000 1.317 25 A CA 0.237 52.286 52.037 0.019 0.000 0.959 25 A CB -0.811 18.210 19.000 0.034 0.000 0.900 25 A HN -0.061 8.100 8.150 0.018 0.000 0.497 26 R N -4.014 116.492 120.500 0.011 0.000 2.170 26 R HA -0.321 4.024 4.340 0.009 0.000 0.242 26 R C 0.209 176.514 176.300 0.007 0.000 1.145 26 R CA 1.587 57.692 56.100 0.008 0.000 0.984 26 R CB -0.736 29.568 30.300 0.006 0.000 0.869 26 R HN -0.797 7.372 8.270 0.009 0.107 0.455 27 N N 0.920 119.624 118.700 0.007 0.000 2.447 27 N HA 0.102 4.845 4.740 0.005 0.000 0.263 27 N C -0.229 175.285 175.510 0.007 0.000 1.226 27 N CA -1.940 51.114 53.050 0.006 0.000 0.906 27 N CB 0.954 39.444 38.487 0.006 0.000 1.060 27 N HN -0.327 8.011 8.380 0.008 0.047 0.468 28 P HA -0.089 4.334 4.420 0.004 0.000 0.226 28 P C -0.013 177.290 177.300 0.004 0.000 1.153 28 P CA 1.541 64.644 63.100 0.004 0.000 0.777 28 P CB 0.301 32.003 31.700 0.002 0.000 0.794 29 E N -1.829 118.374 120.200 0.005 0.000 2.028 29 E HA -0.224 4.129 4.350 0.005 0.000 0.191 29 E C 2.556 179.162 176.600 0.009 0.000 0.988 29 E CA 2.658 59.062 56.400 0.006 0.000 0.799 29 E CB -0.346 29.358 29.700 0.006 0.000 0.755 29 E HN 0.279 8.593 8.360 0.006 0.049 0.447 30 K N 0.200 120.607 120.400 0.012 0.000 2.057 30 K HA -0.227 4.105 4.320 0.020 0.000 0.207 30 K C 1.835 178.446 176.600 0.019 0.000 1.049 30 K CA 2.345 58.643 56.287 0.018 0.000 0.931 30 K CB 0.070 32.583 32.500 0.021 0.000 0.714 30 K HN -0.587 7.669 8.250 0.011 0.000 0.440 31 K N -1.956 118.452 120.400 0.014 0.000 2.616 31 K HA -0.132 4.197 4.320 0.015 0.000 0.192 31 K C 0.493 177.094 176.600 0.002 0.000 1.031 31 K CA 1.804 58.097 56.287 0.010 0.000 1.004 31 K CB -0.238 32.267 32.500 0.008 0.000 0.810 31 K HN -0.282 7.976 8.250 0.012 0.000 0.497 32 S N -2.315 113.385 115.700 0.001 0.000 2.819 32 S HA 0.049 4.513 4.470 -0.011 0.000 0.249 32 S C -0.360 174.237 174.600 -0.006 0.000 1.030 32 S CA 0.337 58.533 58.200 -0.006 0.000 1.052 32 S CB 1.514 64.712 63.200 -0.004 0.000 1.017 32 S HN -0.447 7.781 8.310 0.005 0.085 0.576 33 V N 1.053 120.967 119.914 -0.001 0.000 2.996 33 V HA 0.057 4.174 4.120 -0.005 0.000 0.235 33 V C 0.804 176.896 176.094 -0.002 0.000 1.205 33 V CA 1.870 64.171 62.300 0.001 0.000 1.225 33 V CB 1.389 33.219 31.823 0.012 0.000 0.995 33 V HN 0.026 8.099 8.190 0.005 0.120 0.484 34 L N -2.243 118.989 121.223 0.016 0.000 2.376 34 L HA -0.211 4.128 4.340 -0.003 0.000 0.219 34 L C 1.140 177.968 176.870 -0.068 0.000 1.133 34 L CA 2.786 57.634 54.840 0.012 0.000 0.816 34 L CB -0.586 41.550 42.059 0.129 0.000 0.933 34 L HN -0.270 7.976 8.230 0.027 0.000 0.449 35 Q N 0.550 120.321 119.800 -0.048 0.000 2.119 35 Q HA -0.313 3.983 4.340 -0.074 0.000 0.201 35 Q C 2.043 177.986 176.000 -0.095 0.000 0.972 35 Q CA 3.291 59.054 55.803 -0.066 0.000 0.847 35 Q CB -0.561 28.154 28.738 -0.038 0.000 0.903 35 Q HN 0.360 8.650 8.270 -0.023 -0.033 0.433 36 K N -1.868 118.483 120.400 -0.082 0.000 2.155 36 K HA -0.171 4.098 4.320 -0.084 0.000 0.203 36 K C 2.597 179.117 176.600 -0.133 0.000 1.052 36 K CA 2.487 58.722 56.287 -0.087 0.000 0.948 36 K CB -0.483 31.985 32.500 -0.053 0.000 0.728 36 K HN -0.574 7.640 8.250 -0.060 0.000 0.448 37 I N 0.576 121.044 120.570 -0.170 0.000 2.113 37 I HA -0.493 3.542 4.170 -0.226 0.000 0.238 37 I C 1.670 177.574 176.117 -0.355 0.000 1.070 37 I CA 4.018 65.154 61.300 -0.272 0.000 1.332 37 I CB -0.159 37.630 38.000 -0.353 0.000 1.044 37 I HN -0.860 7.264 8.210 -0.142 0.000 0.402 38 L N -0.927 120.081 121.223 -0.358 0.000 2.051 38 L HA -0.507 3.606 4.340 -0.379 0.000 0.214 38 L C 2.567 179.288 176.870 -0.248 0.000 1.076 38 L CA 3.508 58.164 54.840 -0.307 0.000 0.758 38 L CB -0.396 41.542 42.059 -0.201 0.000 0.890 38 L HN 0.202 8.233 8.230 -0.332 0.000 0.433 39 E N -1.244 118.835 120.200 -0.202 0.000 2.106 39 E HA -0.374 3.877 4.350 -0.166 0.000 0.192 39 E C 2.326 178.780 176.600 -0.243 0.000 0.984 39 E CA 2.975 59.267 56.400 -0.179 0.000 0.806 39 E CB -0.153 29.477 29.700 -0.117 0.000 0.750 39 E HN 0.013 8.266 8.360 -0.177 0.000 0.458 40 D N -1.042 119.189 120.400 -0.282 0.000 2.178 40 D HA -0.195 4.249 4.640 -0.326 0.000 0.202 40 D C 2.059 177.880 176.300 -0.798 0.000 0.974 40 D CA 2.980 56.739 54.000 -0.403 0.000 0.841 40 D CB -0.083 40.549 40.800 -0.280 0.000 0.953 40 D HN -0.549 7.673 8.370 -0.247 0.000 0.478 41 E N -0.443 119.375 120.200 -0.638 0.000 2.190 41 E HA -0.043 3.724 4.350 -0.971 0.000 0.191 41 E C 1.611 177.932 176.600 -0.464 0.000 0.978 41 E CA 1.263 57.282 56.400 -0.634 0.000 0.839 41 E CB 0.250 29.699 29.700 -0.419 0.000 0.787 41 E HN 0.023 7.988 8.360 -0.459 0.120 0.473 42 E N -0.300 119.681 120.200 -0.366 0.000 2.110 42 E HA -0.359 3.867 4.350 -0.207 0.000 0.193 42 E C 2.146 178.509 176.600 -0.394 0.000 0.988 42 E CA 2.936 59.166 56.400 -0.284 0.000 0.804 42 E CB -0.009 29.570 29.700 -0.203 0.000 0.745 42 E HN -0.177 7.972 8.360 -0.351 0.000 0.458 43 K N -1.493 118.570 120.400 -0.562 0.000 2.097 43 K HA -0.319 3.632 4.320 -0.615 0.000 0.206 43 K C 2.540 178.362 176.600 -1.297 0.000 1.049 43 K CA 2.655 58.453 56.287 -0.814 0.000 0.933 43 K CB -0.330 31.740 32.500 -0.716 0.000 0.717 43 K HN -0.619 7.188 8.250 -0.548 0.115 0.442 44 H N -0.146 118.317 119.070 -1.012 0.000 2.270 44 H HA -0.302 3.676 4.556 -0.964 0.000 0.299 44 H C 2.526 177.533 175.328 -0.534 0.000 1.077 44 H CA 2.503 58.087 56.048 -0.774 0.000 1.294 44 H CB 0.097 29.611 29.762 -0.412 0.000 1.371 44 H HN -0.764 6.945 8.280 -0.952 0.000 0.491 45 I N -0.569 119.811 120.570 -0.317 0.000 2.181 45 I HA -0.609 3.152 4.170 -0.682 0.000 0.247 45 I C 1.797 177.759 176.117 -0.259 0.000 1.081 45 I CA 4.075 65.164 61.300 -0.351 0.000 1.340 45 I CB -0.472 37.459 38.000 -0.115 0.000 1.036 45 I HN -0.493 7.576 8.210 -0.235 0.000 0.417 46 E N -0.640 119.398 120.200 -0.270 0.000 2.085 46 E HA -0.330 3.992 4.350 -0.047 0.000 0.194 46 E C 2.776 179.388 176.600 0.019 0.000 0.994 46 E CA 3.427 59.741 56.400 -0.143 0.000 0.801 46 E CB -0.145 29.438 29.700 -0.196 0.000 0.743 46 E HN -0.208 7.858 8.360 -0.368 0.073 0.453 47 W N -1.833 119.443 121.300 -0.040 0.000 2.494 47 W HA -0.056 4.592 4.660 -0.019 0.000 0.286 47 W C 2.586 179.060 176.519 -0.075 0.000 1.218 47 W CA 0.793 58.115 57.345 -0.039 0.000 1.313 47 W CB -0.475 28.971 29.460 -0.023 0.000 1.105 47 W HN -0.484 7.388 8.180 -0.368 0.087 0.561 48 L N -0.952 120.275 121.223 0.005 0.000 2.081 48 L HA -0.567 3.738 4.340 -0.057 0.000 0.212 48 L C 2.152 179.006 176.870 -0.027 0.000 1.080 48 L CA 3.682 58.411 54.840 -0.186 0.000 0.754 48 L CB -0.536 41.036 42.059 -0.811 0.000 0.893 48 L HN 0.523 8.599 8.230 -0.079 0.106 0.433 49 E N -0.634 119.592 120.200 0.043 0.000 2.072 49 E HA -0.276 4.249 4.350 0.293 0.000 0.191 49 E C 1.674 178.352 176.600 0.130 0.000 0.985 49 E CA 2.906 59.412 56.400 0.177 0.000 0.801 49 E CB -0.140 29.656 29.700 0.160 0.000 0.750 49 E HN -0.480 7.845 8.360 -0.039 0.012 0.452 50 T N -1.824 112.799 114.554 0.114 0.000 2.881 50 T HA -0.233 4.166 4.350 0.082 0.000 0.270 50 T C 0.885 175.632 174.700 0.079 0.000 1.068 50 T CA 2.698 64.855 62.100 0.095 0.000 1.131 50 T CB -0.023 68.907 68.868 0.104 0.000 0.871 50 T HN -0.516 7.718 8.240 0.126 0.082 0.479 51 I N -1.132 119.491 120.570 0.087 0.000 3.030 51 I HA -0.178 4.024 4.170 0.054 0.000 0.270 51 I C -0.018 176.143 176.117 0.074 0.000 1.211 51 I CA 0.936 62.279 61.300 0.071 0.000 1.479 51 I CB 0.519 38.563 38.000 0.074 0.000 1.105 51 I HN -0.541 7.596 8.210 0.099 0.132 0.447 52 N N 0.118 118.883 118.700 0.107 0.000 2.381 52 N HA -0.138 4.667 4.740 0.108 0.000 0.241 52 N C -1.071 174.476 175.510 0.062 0.000 1.279 52 N CA 0.861 53.978 53.050 0.111 0.000 0.896 52 N CB 0.876 39.468 38.487 0.174 0.000 1.118 52 N HN -0.573 7.777 8.380 0.125 0.105 0.438 53 G N 0.000 108.825 108.800 0.041 0.000 0.000 53 G HA2 0.000 nan 3.960 nan 0.000 0.000 53 G HA3 0.000 3.966 3.960 0.011 0.000 0.000 53 G CA 0.000 45.112 45.100 0.020 0.000 0.000 53 G HN 0.000 8.317 8.290 0.045 0.000 0.000