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 1vii_1_A DATA FIRST_RESID 41 DATA SEQUENCE MLSDEDFKAV FGMTRSAFAN LPLWKQQNLK KEKGLF 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 41 M HA 0.000 4.529 4.480 0.082 0.000 0.227 41 M C 0.000 176.357 176.300 0.096 0.000 1.140 41 M CA 0.000 55.342 55.300 0.070 0.000 0.988 41 M CB 0.000 32.633 32.600 0.054 0.000 1.302 42 L N 4.945 126.258 121.223 0.151 0.000 2.678 42 L HA 0.087 4.518 4.340 0.151 0.000 0.276 42 L C -0.268 176.712 176.870 0.184 0.000 1.142 42 L CA 0.388 55.349 54.840 0.202 0.000 0.961 42 L CB -0.455 41.825 42.059 0.370 0.000 1.291 42 L HN 0.405 8.738 8.230 0.172 0.000 0.476 43 S N 5.267 121.042 115.700 0.125 0.000 2.573 43 S HA -0.149 4.361 4.470 0.067 0.000 0.277 43 S C 0.535 175.207 174.600 0.120 0.000 1.346 43 S CA -0.260 57.995 58.200 0.091 0.000 1.034 43 S CB 1.058 64.297 63.200 0.064 0.000 0.879 43 S HN -0.101 8.273 8.310 0.107 0.000 0.528 44 D N 3.512 123.956 120.400 0.073 0.000 2.495 44 D HA -0.474 4.200 4.640 0.056 0.000 0.201 44 D C 2.100 178.485 176.300 0.142 0.000 1.041 44 D CA 4.074 58.121 54.000 0.079 0.000 0.890 44 D CB -0.427 40.392 40.800 0.031 0.000 1.089 44 D HN 0.503 8.897 8.370 0.040 0.000 0.471 45 E N -2.794 117.463 120.200 0.095 0.000 2.082 45 E HA -0.462 3.937 4.350 0.082 0.000 0.215 45 E C 2.201 178.865 176.600 0.107 0.000 1.048 45 E CA 3.233 59.685 56.400 0.087 0.000 0.869 45 E CB -0.359 29.375 29.700 0.056 0.000 0.773 45 E HN 0.316 8.717 8.360 0.068 0.000 0.466 46 D N -1.117 119.344 120.400 0.103 0.000 2.127 46 D HA -0.308 4.359 4.640 0.044 0.000 0.190 46 D C 2.026 178.393 176.300 0.112 0.000 1.000 46 D CA 3.183 57.235 54.000 0.085 0.000 0.839 46 D CB -0.177 40.676 40.800 0.089 0.000 0.955 46 D HN -0.249 8.177 8.370 0.093 0.000 0.446 47 F N 0.078 120.064 119.950 0.061 0.000 2.045 47 F HA -0.611 4.027 4.527 0.184 0.000 0.297 47 F C 1.604 177.459 175.800 0.092 0.000 1.114 47 F CA 3.752 61.829 58.000 0.127 0.000 1.207 47 F CB 0.268 39.344 39.000 0.127 0.000 0.964 47 F HN -0.237 8.263 8.300 0.333 0.000 0.486 48 K N -0.849 119.747 120.400 0.326 0.000 2.030 48 K HA -0.503 3.978 4.320 0.267 0.000 0.222 48 K C 2.395 179.014 176.600 0.033 0.000 1.056 48 K CA 3.222 59.621 56.287 0.188 0.000 0.957 48 K CB -0.103 32.475 32.500 0.132 0.000 0.727 48 K HN -0.005 8.474 8.250 0.381 0.000 0.452 49 A N -2.475 120.340 122.820 -0.008 0.000 2.426 49 A HA -0.016 4.270 4.320 -0.056 0.000 0.247 49 A C -0.130 177.357 177.584 -0.162 0.000 1.389 49 A CA 0.934 52.931 52.037 -0.067 0.000 1.129 49 A CB -1.198 17.774 19.000 -0.048 0.000 0.928 49 A HN -0.416 7.748 8.150 0.023 0.000 0.557 50 V N -2.688 117.065 119.914 -0.268 0.000 4.763 50 V HA 0.112 3.979 4.120 -0.421 0.000 0.146 50 V C -0.144 175.551 176.094 -0.665 0.000 1.198 50 V CA 1.297 63.287 62.300 -0.517 0.000 1.220 50 V CB 1.100 32.517 31.823 -0.677 0.000 1.571 50 V HN 0.041 7.918 8.190 -0.224 0.179 0.595 51 F N -2.030 117.455 119.950 -0.775 0.000 2.049 51 F HA -0.214 4.041 4.527 -0.453 0.000 0.288 51 F C 1.465 177.107 175.800 -0.263 0.000 1.141 51 F CA 3.278 60.905 58.000 -0.623 0.000 1.165 51 F CB 0.387 38.786 39.000 -1.001 0.000 1.012 51 F HN -0.539 7.143 8.300 -1.031 0.000 0.475 52 G N -3.920 104.938 108.800 0.097 0.000 4.172 52 G HA2 -0.171 3.846 3.960 0.095 0.000 0.204 52 G HA3 -0.171 3.869 3.960 0.133 0.000 0.204 52 G C 0.090 175.156 174.900 0.276 0.000 1.256 52 G CA -0.222 44.970 45.100 0.153 0.000 0.886 52 G HN -0.158 8.182 8.290 0.083 0.000 0.344 53 M N -0.084 119.744 119.600 0.381 0.000 2.295 53 M HA 0.248 4.851 4.480 0.205 0.000 0.210 53 M C -1.235 175.291 176.300 0.377 0.000 1.480 53 M CA 0.882 56.367 55.300 0.308 0.000 1.861 53 M CB 0.621 33.347 32.600 0.209 0.000 1.099 53 M HN -0.311 8.218 8.290 0.398 0.000 0.897 54 T N -4.375 110.206 114.554 0.046 0.000 2.916 54 T HA 0.374 3.991 4.350 -1.222 0.000 0.292 54 T C 0.602 174.674 174.700 -1.046 0.000 1.064 54 T CA -2.322 59.352 62.100 -0.710 0.000 1.011 54 T CB 2.912 71.553 68.868 -0.378 0.000 1.152 54 T HN -0.370 7.920 8.240 0.083 0.000 0.510 55 R N 2.304 121.810 120.500 -1.657 0.000 2.075 55 R HA -0.298 3.889 4.340 -0.256 0.000 0.232 55 R C 1.883 178.065 176.300 -0.196 0.000 1.126 55 R CA 4.510 60.230 56.100 -0.633 0.000 0.963 55 R CB -0.019 30.045 30.300 -0.393 0.000 0.858 55 R HN 0.531 7.700 8.270 -1.835 0.000 0.435 56 S N -0.650 114.900 115.700 -0.250 0.000 2.359 56 S HA -0.242 4.164 4.470 -0.107 0.000 0.222 56 S C 2.133 176.668 174.600 -0.108 0.000 1.038 56 S CA 2.933 61.049 58.200 -0.140 0.000 1.051 56 S CB -0.270 62.848 63.200 -0.136 0.000 0.944 56 S HN -0.053 8.041 8.310 -0.359 0.000 0.433 57 A N 1.236 123.994 122.820 -0.104 0.000 1.933 57 A HA -0.086 4.395 4.320 -0.068 -0.202 0.218 57 A C 2.138 179.706 177.584 -0.028 0.000 1.175 57 A CA 2.472 54.475 52.037 -0.056 0.000 0.628 57 A CB -0.794 18.190 19.000 -0.026 0.000 0.814 57 A HN 0.109 8.172 8.150 -0.145 0.000 0.444 58 F N -0.845 119.014 119.950 -0.153 0.000 2.236 58 F HA -0.400 4.071 4.527 -0.093 0.000 0.302 58 F C 0.229 175.932 175.800 -0.162 0.000 1.073 58 F CA 1.540 59.444 58.000 -0.159 0.000 1.336 58 F CB 0.017 38.835 39.000 -0.302 0.000 1.040 58 F HN 0.456 8.583 8.300 0.058 0.207 0.507 59 A N -2.657 119.958 122.820 -0.343 0.000 2.412 59 A HA -0.026 3.905 4.320 -0.649 0.000 0.253 59 A C -0.388 177.012 177.584 -0.306 0.000 1.334 59 A CA 0.446 52.236 52.037 -0.411 0.000 0.929 59 A CB -1.405 17.466 19.000 -0.214 0.000 0.983 59 A HN -0.241 7.664 8.150 -0.142 0.160 0.508 60 N N -2.220 116.308 118.700 -0.287 0.000 2.294 60 N HA 0.057 4.692 4.740 -0.174 0.000 0.186 60 N C 0.057 175.427 175.510 -0.233 0.000 1.107 60 N CA 0.375 53.306 53.050 -0.199 0.000 0.884 60 N CB 1.284 39.696 38.487 -0.125 0.000 1.030 60 N HN -0.224 7.847 8.380 -0.316 0.119 0.482 61 L N 0.346 121.373 121.223 -0.327 0.000 2.479 61 L HA 0.163 4.342 4.340 -0.268 0.000 0.248 61 L C -2.122 174.463 176.870 -0.476 0.000 1.205 61 L CA -1.564 53.059 54.840 -0.361 0.000 0.817 61 L CB -0.929 40.903 42.059 -0.377 0.000 1.162 61 L HN -0.962 7.024 8.230 -0.406 0.000 0.486 62 P HA -0.016 4.118 4.420 -0.476 0.000 0.267 62 P C -0.279 176.506 177.300 -0.858 0.000 1.200 62 P CA -0.642 61.953 63.100 -0.841 0.000 0.772 62 P CB 0.567 31.348 31.700 -1.530 0.000 0.855 63 L N 2.166 123.079 121.223 -0.517 0.000 2.043 63 L HA -0.232 3.937 4.340 -0.286 0.000 0.212 63 L C 1.322 178.052 176.870 -0.232 0.000 1.075 63 L CA 3.263 57.929 54.840 -0.291 0.000 0.752 63 L CB -0.602 41.397 42.059 -0.099 0.000 0.891 63 L HN 0.361 8.372 8.230 -0.365 0.000 0.432 64 W N -5.433 115.858 121.300 -0.014 0.000 2.402 64 W HA -0.263 4.407 4.660 0.016 0.000 0.286 64 W C 1.801 178.332 176.519 0.020 0.000 1.221 64 W CA 1.749 59.098 57.345 0.008 0.000 1.257 64 W CB -1.713 27.752 29.460 0.009 0.000 1.120 64 W HN -0.058 7.832 8.180 -0.474 0.006 0.551 65 K N 0.506 120.458 120.400 -0.747 0.000 2.217 65 K HA -0.269 4.051 4.320 -0.000 0.000 0.202 65 K C 2.074 178.554 176.600 -0.200 0.000 1.051 65 K CA 2.729 58.702 56.287 -0.524 0.000 0.952 65 K CB -0.455 31.388 32.500 -1.095 0.000 0.736 65 K HN -0.816 6.262 8.250 -1.727 0.136 0.453 66 Q N 0.064 119.689 119.800 -0.292 0.000 1.890 66 Q HA -0.357 3.760 4.340 -0.371 0.000 0.208 66 Q C 2.396 178.488 176.000 0.152 0.000 0.982 66 Q CA 3.575 59.259 55.803 -0.198 0.000 0.856 66 Q CB -0.176 28.371 28.738 -0.318 0.000 0.915 66 Q HN 0.142 8.003 8.270 -0.419 0.157 0.427 67 Q N -1.379 118.485 119.800 0.107 0.000 2.224 67 Q HA -0.486 3.962 4.340 0.180 0.000 0.213 67 Q C 2.575 178.691 176.000 0.193 0.000 0.998 67 Q CA 3.112 59.012 55.803 0.161 0.000 0.895 67 Q CB -0.467 28.346 28.738 0.124 0.000 0.926 67 Q HN -0.343 7.943 8.270 0.028 0.000 0.417 68 N N -0.192 118.628 118.700 0.200 0.000 2.048 68 N HA -0.218 4.623 4.740 0.170 0.000 0.193 68 N C 2.108 177.748 175.510 0.217 0.000 1.061 68 N CA 2.634 55.805 53.050 0.202 0.000 0.849 68 N CB -0.342 38.290 38.487 0.242 0.000 1.044 68 N HN -0.664 7.804 8.380 0.181 0.021 0.429 69 L N 0.085 121.479 121.223 0.286 0.000 2.211 69 L HA -0.479 3.978 4.340 0.196 0.000 0.216 69 L C 2.131 179.157 176.870 0.259 0.000 1.092 69 L CA 3.108 58.144 54.840 0.326 0.000 0.767 69 L CB -0.372 42.070 42.059 0.637 0.000 0.894 69 L HN -0.067 8.327 8.230 0.272 0.000 0.437 70 K N 0.057 120.682 120.400 0.374 0.000 1.986 70 K HA -0.188 4.387 4.320 0.213 -0.126 0.215 70 K C 2.812 179.459 176.600 0.078 0.000 1.033 70 K CA 2.872 59.312 56.287 0.256 0.000 0.962 70 K CB -0.004 32.697 32.500 0.336 0.000 0.755 70 K HN 0.194 8.566 8.250 0.432 0.137 0.444 71 K N -1.193 119.267 120.400 0.100 0.000 2.293 71 K HA -0.320 4.026 4.320 0.043 0.000 0.204 71 K C 2.571 179.188 176.600 0.029 0.000 1.045 71 K CA 2.797 59.119 56.287 0.057 0.000 0.933 71 K CB -0.643 31.897 32.500 0.068 0.000 0.736 71 K HN -0.203 8.131 8.250 0.139 0.000 0.463 72 E N -2.518 117.697 120.200 0.025 0.000 2.112 72 E HA -0.138 4.213 4.350 0.001 0.000 0.190 72 E C 0.160 176.700 176.600 -0.101 0.000 0.979 72 E CA 1.768 58.160 56.400 -0.012 0.000 0.814 72 E CB 0.936 30.645 29.700 0.016 0.000 0.762 72 E HN -0.000 8.329 8.360 0.063 0.068 0.460 73 K N -4.442 115.837 120.400 -0.202 0.000 2.556 73 K HA 0.313 4.472 4.320 -0.269 0.000 0.289 73 K C -0.842 175.396 176.600 -0.604 0.000 1.040 73 K CA -1.455 54.587 56.287 -0.408 0.000 0.894 73 K CB 2.010 34.149 32.500 -0.601 0.000 1.547 73 K HN -0.204 7.724 8.250 -0.153 0.230 0.417 74 G N -2.269 106.102 108.800 -0.716 0.000 2.270 74 G HA2 -0.383 3.284 3.960 -0.487 0.000 0.268 74 G HA3 -0.383 3.038 3.960 -0.897 0.000 0.268 74 G C 0.295 175.108 174.900 -0.144 0.000 0.982 74 G CA 1.819 46.565 45.100 -0.590 0.000 0.628 74 G HN 0.518 8.437 8.290 -0.619 0.000 0.544 75 L N -5.282 115.883 121.223 -0.097 0.000 2.395 75 L HA 0.007 4.343 4.340 -0.008 0.000 0.218 75 L C -0.278 176.561 176.870 -0.051 0.000 1.130 75 L CA 1.547 56.371 54.840 -0.027 0.000 0.826 75 L CB 0.245 42.298 42.059 -0.009 0.000 0.941 75 L HN -0.776 7.232 8.230 -0.147 0.134 0.451 76 F N 0.000 119.895 119.950 -0.091 0.000 2.286 76 F HA 0.000 4.502 4.527 -0.042 0.000 0.279 76 F CA 0.000 57.961 58.000 -0.065 0.000 1.383 76 F CB 0.000 38.954 39.000 -0.077 0.000 1.145 76 F HN 0.000 8.328 8.300 0.106 0.036 0.574