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 1ovr_1_A DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQLIKQYREA 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 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.307 176.300 0.012 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.824 40.800 0.040 0.000 0.688 2 Y N 1.560 121.868 120.300 0.012 0.000 2.207 2 Y HA 0.034 4.585 4.550 0.001 0.000 0.287 2 Y C 1.982 177.892 175.900 0.017 0.000 1.156 2 Y CA 1.111 59.219 58.100 0.013 0.000 1.182 2 Y CB -0.771 37.695 38.460 0.011 0.000 0.979 2 Y HN -0.039 8.241 8.280 -0.000 0.000 0.521 3 L N 0.452 121.272 121.223 -0.673 0.000 2.156 3 L HA -0.082 4.259 4.340 0.002 0.000 0.208 3 L C 2.688 179.443 176.870 -0.193 0.000 1.095 3 L CA 1.102 55.639 54.840 -0.506 0.000 0.770 3 L CB -0.446 41.262 42.059 -0.585 0.000 0.914 3 L HN 0.281 8.511 8.230 -0.000 0.000 0.439 4 R N 0.010 120.427 120.500 -0.139 0.000 2.066 4 R HA -0.199 4.142 4.340 0.002 0.000 0.232 4 R C 2.069 178.353 176.300 -0.026 0.000 1.131 4 R CA 1.294 57.358 56.100 -0.060 0.000 0.955 4 R CB -0.423 29.854 30.300 -0.038 0.000 0.851 4 R HN 0.171 8.441 8.270 -0.000 0.000 0.432 5 E N 1.477 121.672 120.200 -0.008 0.000 2.130 5 E HA -0.146 4.205 4.350 0.002 0.000 0.196 5 E C 1.902 178.516 176.600 0.024 0.000 0.998 5 E CA 1.203 57.615 56.400 0.020 0.000 0.806 5 E CB -0.159 29.570 29.700 0.047 0.000 0.738 5 E HN 0.296 8.656 8.360 -0.000 0.000 0.459 6 L N -0.581 120.654 121.223 0.020 0.000 2.068 6 L HA -0.080 4.261 4.340 0.002 0.000 0.204 6 L C 2.316 179.200 176.870 0.024 0.000 1.076 6 L CA 0.562 55.421 54.840 0.031 0.000 0.753 6 L CB -0.526 41.557 42.059 0.040 0.000 0.910 6 L HN 0.224 8.454 8.230 -0.000 0.000 0.439 7 L N 0.665 121.892 121.223 0.007 0.000 2.197 7 L HA -0.259 4.082 4.340 0.002 0.000 0.215 7 L C 2.424 179.302 176.870 0.013 0.000 1.095 7 L CA 1.846 56.691 54.840 0.009 0.000 0.764 7 L CB -0.681 41.374 42.059 -0.006 0.000 0.897 7 L HN 0.232 8.462 8.230 -0.000 0.000 0.436 8 K N -1.111 119.297 120.400 0.013 0.000 2.098 8 K HA -0.054 4.267 4.320 0.002 0.000 0.203 8 K C 2.073 178.686 176.600 0.021 0.000 1.051 8 K CA 0.955 57.250 56.287 0.014 0.000 0.957 8 K CB -0.132 32.376 32.500 0.012 0.000 0.738 8 K HN 0.395 8.645 8.250 -0.000 0.000 0.447 9 L N 1.250 122.490 121.223 0.028 0.000 2.046 9 L HA -0.157 4.184 4.340 0.002 0.000 0.208 9 L C 2.500 179.396 176.870 0.044 0.000 1.077 9 L CA 1.139 55.999 54.840 0.033 0.000 0.747 9 L CB -0.463 41.618 42.059 0.038 0.000 0.896 9 L HN 0.270 8.500 8.230 -0.000 0.000 0.432 10 E N 0.352 120.583 120.200 0.052 0.000 2.058 10 E HA -0.217 4.134 4.350 0.002 0.000 0.194 10 E C 2.362 178.995 176.600 0.055 0.000 0.997 10 E CA 1.199 57.641 56.400 0.069 0.000 0.801 10 E CB -0.271 29.471 29.700 0.070 0.000 0.746 10 E HN 0.502 8.862 8.360 -0.000 0.000 0.450 11 L N 0.984 122.228 121.223 0.035 0.000 2.131 11 L HA -0.219 4.122 4.340 0.002 0.000 0.210 11 L C 2.623 179.509 176.870 0.026 0.000 1.092 11 L CA 1.106 55.961 54.840 0.025 0.000 0.759 11 L CB -0.310 41.758 42.059 0.014 0.000 0.903 11 L HN 0.157 8.387 8.230 -0.000 0.000 0.435 12 Q N -0.702 119.113 119.800 0.025 0.000 2.123 12 Q HA -0.204 4.137 4.340 0.002 0.000 0.199 12 Q C 2.212 178.223 176.000 0.018 0.000 0.966 12 Q CA 1.018 56.832 55.803 0.017 0.000 0.845 12 Q CB -0.122 28.623 28.738 0.012 0.000 0.907 12 Q HN 0.347 8.617 8.270 -0.000 0.000 0.439 13 L N 1.723 122.970 121.223 0.040 0.000 1.961 13 L HA -0.189 4.152 4.340 0.002 0.000 0.210 13 L C 2.363 179.298 176.870 0.108 0.000 1.072 13 L CA 1.563 56.438 54.840 0.059 0.000 0.749 13 L CB -0.752 41.384 42.059 0.129 0.000 0.889 13 L HN 0.338 8.568 8.230 -0.000 0.000 0.432 14 I N -2.015 118.643 120.570 0.146 0.000 2.236 14 I HA -0.377 3.794 4.170 0.002 0.000 0.249 14 I C 2.447 178.635 176.117 0.119 0.000 1.102 14 I CA 2.183 63.581 61.300 0.165 0.000 1.365 14 I CB -0.644 37.399 38.000 0.072 0.000 1.051 14 I HN 0.368 8.578 8.210 -0.000 0.000 0.420 15 K N 0.367 120.802 120.400 0.058 0.000 2.057 15 K HA -0.237 4.084 4.320 0.002 0.000 0.206 15 K C 2.312 178.929 176.600 0.028 0.000 1.050 15 K CA 1.667 57.975 56.287 0.035 0.000 0.935 15 K CB -0.084 32.426 32.500 0.017 0.000 0.715 15 K HN 0.305 8.555 8.250 -0.000 0.000 0.439 16 Q N -0.130 119.663 119.800 -0.011 0.000 2.119 16 Q HA -0.095 4.245 4.340 0.002 0.000 0.201 16 Q C 1.644 177.596 176.000 -0.081 0.000 0.972 16 Q CA 1.558 57.319 55.803 -0.070 0.000 0.847 16 Q CB -0.396 28.252 28.738 -0.151 0.000 0.903 16 Q HN 0.448 8.718 8.270 -0.000 0.000 0.433 17 Y N 0.000 120.305 120.300 0.008 0.000 2.128 17 Y HA -0.253 4.298 4.550 0.001 0.000 0.284 17 Y C 2.328 178.232 175.900 0.008 0.000 1.154 17 Y CA 1.481 59.583 58.100 0.004 0.000 1.149 17 Y CB 0.038 38.491 38.460 -0.012 0.000 0.976 17 Y HN 0.079 8.359 8.280 -0.000 0.000 0.505 18 R N -0.112 120.481 120.500 0.156 0.000 2.115 18 R HA -0.192 4.149 4.340 0.002 0.000 0.230 18 R C 2.117 178.462 176.300 0.076 0.000 1.111 18 R CA 1.448 57.601 56.100 0.088 0.000 0.976 18 R CB -0.302 30.029 30.300 0.052 0.000 0.870 18 R HN 0.437 8.707 8.270 -0.000 0.000 0.445 19 E N 0.989 121.236 120.200 0.078 0.000 2.118 19 E HA -0.199 4.151 4.350 0.002 0.000 0.195 19 E C 1.826 178.535 176.600 0.181 0.000 0.992 19 E CA 1.474 57.939 56.400 0.108 0.000 0.804 19 E CB -0.016 29.738 29.700 0.089 0.000 0.741 19 E HN 0.350 8.710 8.360 -0.000 0.000 0.458 20 A N 0.547 123.452 122.820 0.141 0.000 1.929 20 A HA -0.041 4.280 4.320 0.002 0.000 0.216 20 A C 2.119 179.803 177.584 0.168 0.000 1.176 20 A CA 0.945 53.080 52.037 0.163 0.000 0.628 20 A CB -0.501 18.567 19.000 0.113 0.000 0.816 20 A HN 0.327 8.477 8.150 -0.000 0.000 0.444 21 L N -0.194 121.099 121.223 0.117 0.000 2.456 21 L HA -0.118 4.223 4.340 0.002 0.000 0.224 21 L C 2.033 178.906 176.870 0.006 0.000 1.148 21 L CA 0.766 55.646 54.840 0.066 0.000 0.825 21 L CB -0.548 41.539 42.059 0.046 0.000 0.937 21 L HN 0.457 8.687 8.230 -0.000 0.000 0.450 22 E N -0.627 119.553 120.200 -0.034 0.000 2.204 22 E HA -0.185 4.166 4.350 0.002 0.000 0.194 22 E C 1.408 177.775 176.600 -0.389 0.000 0.989 22 E CA 1.296 57.544 56.400 -0.253 0.000 0.824 22 E CB 0.017 29.477 29.700 -0.400 0.000 0.756 22 E HN 0.571 8.931 8.360 -0.000 0.000 0.477 23 Y N -0.519 119.785 120.300 0.008 0.000 2.559 23 Y HA 0.103 4.654 4.550 0.001 0.000 0.279 23 Y C 0.714 176.619 175.900 0.007 0.000 1.117 23 Y CA -0.395 57.708 58.100 0.006 0.000 1.263 23 Y CB 1.081 39.544 38.460 0.004 0.000 1.230 23 Y HN -0.148 8.132 8.280 -0.000 0.000 0.528 24 V N -1.206 118.804 119.914 0.160 0.000 2.588 24 V HA 0.527 4.648 4.120 0.002 0.000 0.304 24 V C -0.785 175.345 176.094 0.060 0.000 1.042 24 V CA -1.478 60.881 62.300 0.099 0.000 0.877 24 V CB 1.940 33.819 31.823 0.092 0.000 0.996 24 V HN -0.060 8.130 8.190 -0.000 0.000 0.425 25 K N 4.416 124.840 120.400 0.040 0.000 2.222 25 K HA 0.537 4.857 4.320 0.002 0.000 0.243 25 K C -0.757 175.856 176.600 0.022 0.000 1.160 25 K CA 0.093 56.393 56.287 0.023 0.000 1.090 25 K CB 0.083 32.591 32.500 0.013 0.000 1.694 25 K HN 0.751 9.001 8.250 -0.000 0.000 0.361 26 L N 4.011 125.250 121.223 0.028 0.000 2.335 26 L HA 0.266 4.607 4.340 0.002 0.000 0.268 26 L C -1.688 175.189 176.870 0.011 0.000 1.037 26 L CA -2.160 52.694 54.840 0.024 0.000 0.895 26 L CB 1.397 43.480 42.059 0.040 0.000 1.266 26 L HN 0.309 8.539 8.230 -0.000 0.000 0.439 27 P HA -0.232 4.188 4.420 -0.000 0.000 0.217 27 P C 1.624 178.910 177.300 -0.024 0.000 1.148 27 P CA 0.965 64.058 63.100 -0.013 0.000 0.834 27 P CB 0.429 32.123 31.700 -0.011 0.000 0.783 28 V N -1.026 118.878 119.914 -0.016 0.000 2.548 28 V HA -0.154 3.966 4.120 0.002 0.000 0.249 28 V C 2.070 178.134 176.094 -0.050 0.000 1.055 28 V CA 1.326 63.610 62.300 -0.026 0.000 1.065 28 V CB -0.929 30.892 31.823 -0.004 0.000 0.681 28 V HN 0.022 8.212 8.190 -0.000 0.000 0.462 29 L N 0.184 121.396 121.223 -0.018 0.000 2.017 29 L HA -0.122 4.219 4.340 0.002 0.000 0.208 29 L C 2.726 179.525 176.870 -0.119 0.000 1.073 29 L CA 2.118 56.946 54.840 -0.022 0.000 0.745 29 L CB -1.028 41.082 42.059 0.085 0.000 0.894 29 L HN 0.472 8.702 8.230 -0.000 0.000 0.432 30 A N -0.054 122.723 122.820 -0.072 0.000 2.067 30 A HA -0.236 4.085 4.320 0.002 0.000 0.219 30 A C 2.228 179.733 177.584 -0.132 0.000 1.158 30 A CA 1.830 53.813 52.037 -0.089 0.000 0.661 30 A CB -0.278 18.691 19.000 -0.053 0.000 0.801 30 A HN 0.346 8.496 8.150 -0.000 0.000 0.452 31 K N 0.045 120.366 120.400 -0.132 0.000 2.186 31 K HA 0.144 4.465 4.320 0.002 0.000 0.202 31 K C 1.470 177.949 176.600 -0.202 0.000 1.052 31 K CA 1.004 57.209 56.287 -0.136 0.000 0.965 31 K CB -0.428 32.019 32.500 -0.090 0.000 0.746 31 K HN 0.404 8.654 8.250 -0.000 0.000 0.457 32 I N 0.761 121.164 120.570 -0.280 0.000 2.142 32 I HA -0.275 3.896 4.170 0.002 0.000 0.240 32 I C 2.224 178.055 176.117 -0.478 0.000 1.078 32 I CA 0.909 61.964 61.300 -0.409 0.000 1.343 32 I CB -0.339 37.295 38.000 -0.611 0.000 1.046 32 I HN 0.199 8.409 8.210 -0.000 0.000 0.405 33 L N 0.786 121.704 121.223 -0.508 0.000 2.030 33 L HA -0.365 3.976 4.340 0.002 0.000 0.222 33 L C 2.574 179.278 176.870 -0.277 0.000 1.082 33 L CA 2.332 56.967 54.840 -0.342 0.000 0.785 33 L CB -0.703 41.233 42.059 -0.205 0.000 0.895 33 L HN 0.428 8.658 8.230 -0.000 0.000 0.439 34 E N -0.593 119.461 120.200 -0.243 0.000 2.085 34 E HA -0.265 4.086 4.350 0.002 0.000 0.194 34 E C 1.716 178.135 176.600 -0.301 0.000 0.994 34 E CA 1.656 57.926 56.400 -0.217 0.000 0.801 34 E CB 0.099 29.702 29.700 -0.162 0.000 0.743 34 E HN 0.494 8.854 8.360 -0.000 0.000 0.453 35 D N 0.343 120.515 120.400 -0.380 0.000 2.097 35 D HA -0.164 4.477 4.640 0.002 0.000 0.195 35 D C 1.888 177.588 176.300 -1.001 0.000 0.989 35 D CA 0.951 54.592 54.000 -0.599 0.000 0.827 35 D CB -0.192 40.269 40.800 -0.565 0.000 0.966 35 D HN 0.249 8.619 8.370 -0.000 0.000 0.456 36 E N 1.005 120.736 120.200 -0.782 0.000 2.085 36 E HA -0.192 4.159 4.350 0.002 0.000 0.194 36 E C 2.022 178.434 176.600 -0.315 0.000 0.994 36 E CA 0.723 56.816 56.400 -0.512 0.000 0.801 36 E CB -0.342 29.243 29.700 -0.192 0.000 0.743 36 E HN 0.515 8.875 8.360 -0.000 0.000 0.453 37 E N 0.869 120.894 120.200 -0.291 0.000 2.085 37 E HA -0.202 4.148 4.350 0.002 0.000 0.194 37 E C 2.115 178.541 176.600 -0.291 0.000 0.994 37 E CA 1.241 57.509 56.400 -0.220 0.000 0.801 37 E CB -0.037 29.558 29.700 -0.175 0.000 0.743 37 E HN 0.061 8.421 8.360 -0.000 0.000 0.453 38 K N 0.097 120.244 120.400 -0.421 0.000 2.002 38 K HA -0.172 4.149 4.320 0.002 0.000 0.209 38 K C 1.879 177.934 176.600 -0.908 0.000 1.048 38 K CA 1.595 57.485 56.287 -0.663 0.000 0.930 38 K CB -0.159 31.927 32.500 -0.691 0.000 0.714 38 K HN 0.281 8.531 8.250 -0.000 0.000 0.438 39 H N -0.938 117.661 119.070 -0.786 0.000 2.431 39 H HA -0.167 4.390 4.556 0.002 0.000 0.297 39 H C 1.983 177.145 175.328 -0.276 0.000 1.115 39 H CA 1.312 57.042 56.048 -0.530 0.000 1.277 39 H CB 0.024 29.651 29.762 -0.226 0.000 1.372 39 H HN 0.185 8.465 8.280 -0.000 0.000 0.516 40 I N 0.022 120.520 120.570 -0.121 0.000 2.852 40 I HA -0.130 4.041 4.170 0.002 0.000 0.264 40 I C 2.534 178.621 176.117 -0.050 0.000 1.179 40 I CA 0.552 61.822 61.300 -0.050 0.000 1.480 40 I CB 0.173 38.145 38.000 -0.047 0.000 1.111 40 I HN 0.229 8.439 8.210 -0.000 0.000 0.441 41 E N 0.273 120.398 120.200 -0.124 0.000 2.107 41 E HA -0.228 4.123 4.350 0.002 0.000 0.191 41 E C 1.886 178.546 176.600 0.100 0.000 0.982 41 E CA 1.210 57.584 56.400 -0.044 0.000 0.809 41 E CB -0.076 29.575 29.700 -0.081 0.000 0.756 41 E HN 0.415 8.775 8.360 -0.000 0.000 0.459 42 W N 1.000 122.317 121.300 0.029 0.000 2.358 42 W HA -0.081 4.580 4.660 0.001 0.000 0.303 42 W C 2.142 178.662 176.519 0.002 0.000 1.208 42 W CA 0.408 57.764 57.345 0.018 0.000 1.274 42 W CB -1.063 28.411 29.460 0.024 0.000 1.138 42 W HN 0.181 8.361 8.180 -0.000 0.000 0.515 43 L N 0.203 121.551 121.223 0.209 0.000 2.012 43 L HA -0.234 4.107 4.340 0.002 0.000 0.210 43 L C 2.311 179.218 176.870 0.061 0.000 1.073 43 L CA 1.691 56.592 54.840 0.102 0.000 0.748 43 L CB -0.867 41.227 42.059 0.057 0.000 0.891 43 L HN 0.003 8.233 8.230 -0.000 0.000 0.431 44 E N -0.679 119.555 120.200 0.057 0.000 2.072 44 E HA -0.171 4.180 4.350 0.002 0.000 0.191 44 E C 2.087 178.714 176.600 0.045 0.000 0.985 44 E CA 1.708 58.129 56.400 0.035 0.000 0.801 44 E CB -0.156 29.559 29.700 0.025 0.000 0.750 44 E HN 0.430 8.790 8.360 -0.000 0.000 0.452 45 T N 2.108 116.709 114.554 0.078 0.000 2.652 45 T HA -0.172 4.179 4.350 0.002 0.000 0.267 45 T C 2.080 176.810 174.700 0.049 0.000 1.039 45 T CA 1.578 63.721 62.100 0.073 0.000 1.153 45 T CB -0.361 68.575 68.868 0.115 0.000 0.863 45 T HN 0.360 8.600 8.240 -0.000 0.000 0.428 46 I N -1.059 119.543 120.570 0.053 0.000 3.111 46 I HA 0.140 4.311 4.170 0.002 0.000 0.272 46 I C 1.855 177.970 176.117 -0.003 0.000 1.268 46 I CA 1.026 62.339 61.300 0.022 0.000 1.467 46 I CB -0.464 37.549 38.000 0.021 0.000 1.087 46 I HN 0.152 8.362 8.210 -0.000 0.000 0.467 47 L N 1.645 122.865 121.223 -0.005 0.000 2.418 47 L HA 0.302 4.643 4.340 0.002 0.000 0.218 47 L C 1.242 178.107 176.870 -0.008 0.000 1.125 47 L CA 0.723 55.550 54.840 -0.022 0.000 0.835 47 L CB -0.654 41.387 42.059 -0.029 0.000 0.953 47 L HN 0.675 8.905 8.230 -0.000 0.000 0.454 48 G N 0.000 108.802 108.800 0.004 0.000 5.446 48 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 48 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 48 G CA 0.000 45.103 45.100 0.006 0.000 0.502 48 G HN 0.000 8.290 8.290 -0.000 0.000 0.925