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 1hym_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSCPGKSSWP HLVGVGGSVA KAIIERQNPN VKAVILEEGT PVTK 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 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 1 S C 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 S N 1.076 116.770 115.700 -0.011 0.000 2.540 2 S HA 0.272 4.734 4.470 -0.014 0.000 0.275 2 S C -1.162 173.428 174.600 -0.016 0.000 1.123 2 S CA -0.161 58.029 58.200 -0.015 0.000 0.907 2 S CB 1.695 64.883 63.200 -0.021 0.000 1.081 2 S HN 0.131 8.435 8.310 -0.010 0.000 0.476 3 C N 6.160 125.449 119.300 -0.017 0.000 2.442 3 C HA 0.260 4.716 4.460 -0.007 0.000 0.362 3 C C -1.438 173.534 174.990 -0.030 0.000 1.242 3 C CA -2.315 56.695 59.018 -0.014 0.000 1.741 3 C CB -0.882 26.855 27.740 -0.005 0.000 2.378 3 C HN 0.320 8.539 8.230 -0.018 0.000 0.549 4 P HA -0.071 4.323 4.420 -0.044 0.000 0.281 4 P C -0.782 176.489 177.300 -0.048 0.000 1.274 4 P CA 0.092 63.172 63.100 -0.034 0.000 0.794 4 P CB 0.753 32.444 31.700 -0.016 0.000 1.201 5 G N -2.668 106.100 108.800 -0.053 0.000 2.881 5 G HA2 -0.293 3.637 3.960 -0.049 0.000 0.681 5 G HA3 -0.293 3.661 3.960 -0.010 0.000 0.681 5 G C -1.093 173.676 174.900 -0.219 0.000 1.567 5 G CA -0.442 44.617 45.100 -0.068 0.000 1.013 5 G HN -0.121 8.143 8.290 -0.044 0.000 0.580 6 K N 0.630 120.795 120.400 -0.390 0.000 2.320 6 K HA -0.264 3.725 4.320 -0.552 0.000 0.273 6 K C -0.016 176.002 176.600 -0.970 0.000 1.146 6 K CA 1.310 57.101 56.287 -0.826 0.000 1.144 6 K CB -0.565 31.060 32.500 -1.457 0.000 0.878 6 K HN 0.248 8.349 8.250 -0.247 0.000 0.458 7 S N 4.868 120.272 115.700 -0.494 0.000 2.453 7 S HA -0.201 4.146 4.470 -0.205 0.000 0.231 7 S C -0.313 174.133 174.600 -0.256 0.000 1.005 7 S CA 1.459 59.489 58.200 -0.284 0.000 0.949 7 S CB 0.382 63.493 63.200 -0.148 0.000 0.774 7 S HN -0.067 8.020 8.310 -0.371 0.000 0.510 8 S N -0.290 115.194 115.700 -0.361 0.000 2.775 8 S HA 0.209 4.690 4.470 0.018 0.000 0.277 8 S C -1.475 173.008 174.600 -0.196 0.000 1.156 8 S CA -1.012 57.101 58.200 -0.145 0.000 1.081 8 S CB 1.241 64.398 63.200 -0.072 0.000 1.054 8 S HN -0.507 7.489 8.310 -0.471 0.031 0.482 9 W N 4.577 125.863 121.300 -0.024 0.000 2.089 9 W HA 0.140 4.767 4.660 -0.055 0.000 0.362 9 W C -0.324 176.143 176.519 -0.086 0.000 1.362 9 W CA -0.940 56.374 57.345 -0.052 0.000 1.460 9 W CB -0.774 28.658 29.460 -0.047 0.000 1.204 9 W HN 0.365 8.854 8.180 0.515 0.000 0.657 10 P HA -0.044 4.215 4.420 -0.270 0.000 0.215 10 P C -1.269 175.838 177.300 -0.322 0.000 1.173 10 P CA 0.680 63.572 63.100 -0.346 0.000 0.663 10 P CB 0.638 32.035 31.700 -0.506 0.000 0.720 11 H N -5.068 114.055 119.070 0.088 0.000 2.803 11 H HA 0.195 4.790 4.556 0.065 0.000 0.219 11 H C -1.442 173.909 175.328 0.038 0.000 1.379 11 H CA -0.671 55.412 56.048 0.059 0.000 1.415 11 H CB -0.115 29.673 29.762 0.043 0.000 1.943 11 H HN -0.382 7.437 8.280 -0.769 0.000 0.569 12 L N 1.906 123.158 121.223 0.049 0.000 2.747 12 L HA -0.016 4.352 4.340 0.047 0.000 0.248 12 L C -1.213 175.674 176.870 0.029 0.000 1.191 12 L CA 0.134 54.991 54.840 0.028 0.000 1.003 12 L CB -0.069 41.977 42.059 -0.021 0.000 1.235 12 L HN -0.256 7.987 8.230 0.021 0.000 0.426 13 V N 0.247 120.196 119.914 0.058 0.000 2.617 13 V HA -0.262 3.868 4.120 0.017 0.000 0.304 13 V C 1.276 177.385 176.094 0.024 0.000 1.040 13 V CA 2.450 64.771 62.300 0.035 0.000 1.149 13 V CB -0.357 31.495 31.823 0.048 0.000 0.914 13 V HN -0.530 7.581 8.190 0.103 0.141 0.487 14 G N 7.305 116.111 108.800 0.009 0.000 2.179 14 G HA2 -0.306 3.655 3.960 0.001 0.000 0.260 14 G HA3 -0.306 3.660 3.960 0.010 0.000 0.260 14 G C 0.138 175.040 174.900 0.003 0.000 0.977 14 G CA 0.401 45.504 45.100 0.006 0.000 0.641 14 G HN 0.491 8.782 8.290 0.002 0.000 0.533 15 V N 3.838 123.753 119.914 0.001 0.000 3.273 15 V HA -0.127 3.994 4.120 0.002 0.000 0.379 15 V C -0.465 175.620 176.094 -0.015 0.000 1.256 15 V CA -1.200 61.098 62.300 -0.003 0.000 1.455 15 V CB -2.715 29.107 31.823 -0.002 0.000 1.247 15 V HN 0.012 8.004 8.190 0.003 0.200 0.469 16 G N -0.068 108.723 108.800 -0.015 0.000 3.068 16 G HA2 -0.344 3.606 3.960 -0.017 0.000 0.685 16 G HA3 -0.344 3.605 3.960 -0.019 0.000 0.685 16 G C 0.659 175.540 174.900 -0.032 0.000 1.142 16 G CA -0.347 44.741 45.100 -0.020 0.000 0.977 16 G HN -0.619 7.551 8.290 -0.010 0.114 0.567 17 G N 1.831 110.612 108.800 -0.033 0.000 2.433 17 G HA2 -0.331 3.598 3.960 -0.053 0.000 0.216 17 G HA3 -0.331 3.605 3.960 -0.040 0.000 0.216 17 G C 1.078 175.946 174.900 -0.054 0.000 1.186 17 G CA 1.528 46.600 45.100 -0.045 0.000 0.779 17 G HN 0.436 8.710 8.290 -0.026 0.000 0.543 18 S N 2.822 118.496 115.700 -0.042 0.000 2.372 18 S HA -0.272 4.169 4.470 -0.047 0.000 0.227 18 S C 2.188 176.758 174.600 -0.050 0.000 1.044 18 S CA 3.069 61.243 58.200 -0.043 0.000 1.050 18 S CB -0.638 62.544 63.200 -0.031 0.000 0.901 18 S HN 0.173 8.462 8.310 -0.034 0.000 0.447 19 V N 2.805 122.693 119.914 -0.044 0.000 2.231 19 V HA -0.417 3.681 4.120 -0.037 0.000 0.248 19 V C 2.083 178.135 176.094 -0.071 0.000 1.054 19 V CA 2.837 65.110 62.300 -0.045 0.000 1.015 19 V CB -1.180 30.624 31.823 -0.033 0.000 0.638 19 V HN -0.346 7.824 8.190 -0.037 -0.003 0.444 20 A N -1.287 121.481 122.820 -0.087 0.000 1.948 20 A HA -0.416 3.814 4.320 -0.149 0.000 0.220 20 A C 1.833 179.303 177.584 -0.190 0.000 1.177 20 A CA 3.338 55.287 52.037 -0.146 0.000 0.636 20 A CB -0.933 17.980 19.000 -0.144 0.000 0.815 20 A HN -0.251 7.857 8.150 -0.071 0.000 0.449 21 K N -1.985 118.329 120.400 -0.143 0.000 2.147 21 K HA -0.316 3.894 4.320 -0.184 0.000 0.205 21 K C 1.815 178.345 176.600 -0.118 0.000 1.049 21 K CA 3.125 59.328 56.287 -0.140 0.000 0.936 21 K CB -0.089 32.356 32.500 -0.092 0.000 0.722 21 K HN 0.303 8.398 8.250 -0.111 0.088 0.446 22 A N -0.516 122.252 122.820 -0.088 0.000 1.897 22 A HA -0.194 4.099 4.320 -0.045 0.000 0.215 22 A C 2.455 180.007 177.584 -0.054 0.000 1.181 22 A CA 2.882 54.886 52.037 -0.056 0.000 0.620 22 A CB -0.738 18.240 19.000 -0.037 0.000 0.821 22 A HN -0.208 7.752 8.150 -0.084 0.140 0.443 23 I N -1.825 118.697 120.570 -0.080 0.000 2.252 23 I HA -0.525 3.656 4.170 0.018 0.000 0.245 23 I C 2.126 178.203 176.117 -0.067 0.000 1.102 23 I CA 4.383 65.656 61.300 -0.045 0.000 1.385 23 I CB -0.097 37.862 38.000 -0.067 0.000 1.064 23 I HN -0.524 7.550 8.210 -0.100 0.075 0.414 24 I N 0.257 120.645 120.570 -0.304 0.000 2.202 24 I HA -0.588 3.279 4.170 -0.505 0.000 0.242 24 I C 1.892 177.964 176.117 -0.075 0.000 1.091 24 I CA 4.794 65.832 61.300 -0.437 0.000 1.368 24 I CB -0.256 37.317 38.000 -0.712 0.000 1.058 24 I HN 0.476 8.487 8.210 -0.330 0.000 0.410 25 E N -0.633 119.521 120.200 -0.078 0.000 2.204 25 E HA -0.264 4.086 4.350 0.001 0.000 0.194 25 E C 2.620 179.238 176.600 0.030 0.000 0.989 25 E CA 2.970 59.362 56.400 -0.013 0.000 0.824 25 E CB -0.532 29.150 29.700 -0.031 0.000 0.756 25 E HN 0.094 8.264 8.360 -0.123 0.116 0.477 26 R N -1.710 118.811 120.500 0.035 0.000 2.093 26 R HA -0.180 4.183 4.340 0.039 0.000 0.224 26 R C 2.311 178.668 176.300 0.095 0.000 1.101 26 R CA 2.455 58.587 56.100 0.054 0.000 0.979 26 R CB 0.102 30.428 30.300 0.044 0.000 0.877 26 R HN -0.137 7.926 8.270 0.012 0.214 0.441 27 Q N -1.765 118.137 119.800 0.170 0.000 2.096 27 Q HA -0.127 4.295 4.340 0.137 0.000 0.197 27 Q C 0.088 176.199 176.000 0.184 0.000 0.964 27 Q CA 2.169 58.100 55.803 0.214 0.000 0.838 27 Q CB 0.999 29.995 28.738 0.431 0.000 0.906 27 Q HN -0.174 8.104 8.270 0.184 0.103 0.444 28 N N -2.068 116.768 118.700 0.226 0.000 2.841 28 N HA 0.419 5.229 4.740 0.117 0.000 0.257 28 N C -2.383 173.187 175.510 0.101 0.000 1.396 28 N CA -2.694 50.454 53.050 0.165 0.000 0.823 28 N CB 0.222 38.861 38.487 0.253 0.000 1.162 28 N HN -0.128 8.297 8.380 0.255 0.108 0.503 29 P HA -0.037 4.543 4.420 0.037 -0.139 0.234 29 P C -0.817 176.505 177.300 0.036 0.000 1.162 29 P CA 0.873 63.998 63.100 0.043 0.000 0.759 29 P CB -0.157 31.563 31.700 0.033 0.000 0.813 30 N N -3.198 115.529 118.700 0.045 0.000 2.234 30 N HA 0.163 4.920 4.740 0.027 0.000 0.227 30 N C -1.066 174.468 175.510 0.040 0.000 1.151 30 N CA -0.095 52.977 53.050 0.036 0.000 0.865 30 N CB 1.485 39.992 38.487 0.034 0.000 1.066 30 N HN -0.582 7.885 8.380 0.060 -0.051 0.515 31 V N -3.415 116.527 119.914 0.046 0.000 2.841 31 V HA 0.324 4.465 4.120 0.036 0.000 0.310 31 V C -2.403 173.702 176.094 0.018 0.000 1.090 31 V CA -2.342 59.984 62.300 0.043 0.000 0.930 31 V CB 2.826 34.698 31.823 0.081 0.000 1.014 31 V HN -0.359 7.787 8.190 0.048 0.073 0.425 32 K N 5.054 125.458 120.400 0.006 0.000 2.211 32 K HA 0.667 5.255 4.320 -0.018 -0.279 0.237 32 K C -0.776 175.807 176.600 -0.028 0.000 1.002 32 K CA -1.592 54.688 56.287 -0.012 0.000 0.885 32 K CB 1.805 34.300 32.500 -0.008 0.000 1.136 32 K HN 0.096 8.353 8.250 0.012 0.000 0.448 33 A N 1.076 123.870 122.820 -0.043 0.000 2.430 33 A HA 0.432 4.721 4.320 -0.053 0.000 0.300 33 A C -1.522 176.037 177.584 -0.042 0.000 1.124 33 A CA -0.281 51.721 52.037 -0.057 0.000 0.766 33 A CB 1.459 20.401 19.000 -0.096 0.000 1.328 33 A HN 0.150 8.276 8.150 -0.039 0.000 0.424 34 V N 0.606 120.496 119.914 -0.040 0.000 2.638 34 V HA 0.208 4.311 4.120 -0.027 0.000 0.306 34 V C -1.069 175.006 176.094 -0.031 0.000 1.052 34 V CA -0.430 61.853 62.300 -0.029 0.000 0.885 34 V CB 3.001 34.812 31.823 -0.019 0.000 0.999 34 V HN 0.149 8.312 8.190 -0.045 0.000 0.424 35 I N 6.344 126.897 120.570 -0.028 0.000 2.428 35 I HA 0.187 4.339 4.170 -0.032 0.000 0.289 35 I C -0.884 175.222 176.117 -0.019 0.000 1.019 35 I CA 0.342 61.626 61.300 -0.027 0.000 1.351 35 I CB 0.204 38.188 38.000 -0.026 0.000 1.412 35 I HN 0.168 8.363 8.210 -0.026 0.000 0.513 36 L N 3.940 125.153 121.223 -0.017 0.000 2.518 36 L HA 0.394 4.728 4.340 -0.011 0.000 0.257 36 L C -0.838 176.026 176.870 -0.010 0.000 0.980 36 L CA -0.873 53.960 54.840 -0.012 0.000 0.837 36 L CB 1.432 43.485 42.059 -0.010 0.000 1.410 36 L HN 0.021 8.239 8.230 -0.020 0.000 0.410 37 E N 0.248 120.444 120.200 -0.008 0.000 2.869 37 E HA 0.093 4.438 4.350 -0.007 0.000 0.258 37 E C -0.344 176.254 176.600 -0.004 0.000 1.354 37 E CA -0.406 55.990 56.400 -0.006 0.000 1.065 37 E CB 0.866 30.563 29.700 -0.005 0.000 1.215 37 E HN 0.143 8.499 8.360 -0.007 0.000 0.659 38 E N -1.842 118.356 120.200 -0.003 0.000 2.280 38 E HA -0.050 4.300 4.350 -0.001 0.000 0.264 38 E C 0.055 176.654 176.600 -0.001 0.000 1.064 38 E CA -0.297 56.102 56.400 -0.001 0.000 0.900 38 E CB 0.648 30.348 29.700 -0.001 0.000 1.123 38 E HN 0.090 8.448 8.360 -0.003 0.000 0.418 39 G N 2.805 111.605 108.800 0.000 0.000 4.308 39 G HA2 -0.011 3.949 3.960 0.000 0.000 0.198 39 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.198 39 G C -0.793 174.108 174.900 0.001 0.000 0.980 39 G CA 0.648 45.748 45.100 0.000 0.000 0.961 39 G HN 0.436 8.727 8.290 0.001 0.000 0.318 40 T N 3.131 117.686 114.554 0.002 0.000 2.904 40 T HA 0.344 4.696 4.350 0.002 0.000 0.290 40 T C -1.624 173.078 174.700 0.003 0.000 1.018 40 T CA -2.430 59.672 62.100 0.003 0.000 1.075 40 T CB 0.028 68.898 68.868 0.003 0.000 0.986 40 T HN -0.404 7.837 8.240 0.001 0.000 0.523 41 P HA -0.055 4.368 4.420 0.004 0.000 0.259 41 P C -1.226 176.077 177.300 0.006 0.000 1.211 41 P CA 0.073 63.175 63.100 0.004 0.000 0.810 41 P CB -0.435 31.267 31.700 0.004 0.000 0.815 42 V N 4.937 124.855 119.914 0.006 0.000 2.966 42 V HA 0.129 4.254 4.120 0.009 0.000 0.317 42 V C 0.277 176.376 176.094 0.009 0.000 1.070 42 V CA -1.994 60.311 62.300 0.009 0.000 1.008 42 V CB 0.647 32.475 31.823 0.009 0.000 1.070 42 V HN -0.180 8.013 8.190 0.005 0.000 0.457 43 T N 2.930 117.491 114.554 0.012 0.000 2.666 43 T HA -0.130 4.227 4.350 0.011 0.000 0.265 43 T C -0.000 174.706 174.700 0.010 0.000 1.009 43 T CA 0.940 63.048 62.100 0.012 0.000 1.238 43 T CB -0.221 68.657 68.868 0.017 0.000 0.969 43 T HN -0.078 8.171 8.240 0.014 0.000 0.515 44 K N 0.000 120.405 120.400 0.008 0.000 0.000 44 K HA 0.000 4.323 4.320 0.006 0.000 0.000 44 K CA 0.000 56.290 56.287 0.006 0.000 0.000 44 K CB 0.000 32.502 32.500 0.004 0.000 0.000 44 K HN 0.000 8.254 8.250 0.007 0.000 0.000