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 1mft_1_A DATA FIRST_RESID 2 DATA SEQUENCE DYLRELYKLE QQAMKLYREA SEKARNPEKK SVLQKILEDE EKHIEWLETI DATA SEQUENCE N 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.274 176.300 -0.044 0.000 2.045 2 D CA 0.000 53.968 54.000 -0.054 0.000 0.868 2 D CB 0.000 40.738 40.800 -0.103 0.000 0.688 3 Y N 1.053 121.368 120.300 0.025 0.000 2.097 3 Y HA -0.096 4.456 4.550 0.004 0.000 0.282 3 Y C 2.073 178.004 175.900 0.051 0.000 1.152 3 Y CA 1.232 59.353 58.100 0.034 0.000 1.136 3 Y CB -0.096 38.381 38.460 0.029 0.000 0.975 3 Y HN -0.015 nan 8.280 nan 0.000 0.498 4 L N -0.050 121.307 121.223 0.224 0.000 2.079 4 L HA -0.233 4.083 4.340 -0.039 0.000 0.210 4 L C 2.422 179.390 176.870 0.163 0.000 1.081 4 L CA 1.703 56.647 54.840 0.173 0.000 0.752 4 L CB -0.987 41.147 42.059 0.125 0.000 0.896 4 L HN 0.128 nan 8.230 nan 0.000 0.433 5 R N -0.053 120.509 120.500 0.103 0.000 2.073 5 R HA -0.179 4.137 4.340 -0.039 0.000 0.234 5 R C 2.141 178.515 176.300 0.123 0.000 1.134 5 R CA 1.446 57.592 56.100 0.076 0.000 0.952 5 R CB -0.232 30.083 30.300 0.024 0.000 0.850 5 R HN 0.185 nan 8.270 nan 0.000 0.433 6 E N -0.126 120.132 120.200 0.097 0.000 2.150 6 E HA -0.073 4.254 4.350 -0.039 0.000 0.193 6 E C 1.680 178.359 176.600 0.130 0.000 0.985 6 E CA 0.704 57.159 56.400 0.092 0.000 0.814 6 E CB -0.151 29.575 29.700 0.043 0.000 0.752 6 E HN 0.191 nan 8.360 nan 0.000 0.466 7 L N -0.451 120.872 121.223 0.167 0.000 2.046 7 L HA -0.153 4.164 4.340 -0.039 0.000 0.208 7 L C 2.082 179.045 176.870 0.155 0.000 1.077 7 L CA 1.579 56.512 54.840 0.156 0.000 0.747 7 L CB -1.285 40.873 42.059 0.164 0.000 0.896 7 L HN 0.241 nan 8.230 nan 0.000 0.432 8 Y N 0.690 121.033 120.300 0.071 0.000 2.128 8 Y HA -0.295 4.229 4.550 -0.043 0.000 0.284 8 Y C 2.579 178.510 175.900 0.052 0.000 1.154 8 Y CA 1.852 59.990 58.100 0.063 0.000 1.149 8 Y CB 0.020 38.513 38.460 0.056 0.000 0.976 8 Y HN 0.124 nan 8.280 nan 0.000 0.505 9 K N -0.089 120.448 120.400 0.228 0.000 2.032 9 K HA -0.226 4.070 4.320 -0.039 0.000 0.209 9 K C 2.146 178.780 176.600 0.058 0.000 1.048 9 K CA 1.692 58.059 56.287 0.134 0.000 0.927 9 K CB -0.580 31.985 32.500 0.109 0.000 0.712 9 K HN 0.357 nan 8.250 nan 0.000 0.441 10 L N 1.444 122.703 121.223 0.060 0.000 2.043 10 L HA -0.235 4.081 4.340 -0.039 0.000 0.212 10 L C 2.358 179.242 176.870 0.023 0.000 1.075 10 L CA 1.346 56.212 54.840 0.043 0.000 0.752 10 L CB -0.151 41.943 42.059 0.059 0.000 0.891 10 L HN 0.236 nan 8.230 nan 0.000 0.432 11 E N -0.446 119.750 120.200 -0.007 0.000 2.150 11 E HA -0.231 4.096 4.350 -0.039 0.000 0.193 11 E C 2.107 178.667 176.600 -0.066 0.000 0.985 11 E CA 1.081 57.456 56.400 -0.040 0.000 0.814 11 E CB -0.096 29.532 29.700 -0.120 0.000 0.752 11 E HN 0.664 nan 8.360 nan 0.000 0.466 12 Q N 0.346 120.097 119.800 -0.082 0.000 2.083 12 Q HA -0.103 4.213 4.340 -0.039 0.000 0.198 12 Q C 2.262 178.254 176.000 -0.014 0.000 0.969 12 Q CA 0.914 56.684 55.803 -0.054 0.000 0.838 12 Q CB -0.083 28.641 28.738 -0.023 0.000 0.900 12 Q HN 0.344 nan 8.270 nan 0.000 0.436 13 Q N 0.528 120.326 119.800 -0.003 0.000 2.061 13 Q HA -0.171 4.146 4.340 -0.039 0.000 0.204 13 Q C 2.186 178.175 176.000 -0.018 0.000 0.984 13 Q CA 1.388 57.187 55.803 -0.007 0.000 0.846 13 Q CB -0.307 28.429 28.738 -0.003 0.000 0.902 13 Q HN 0.357 nan 8.270 nan 0.000 0.421 14 A N 1.128 123.951 122.820 0.004 0.000 1.865 14 A HA -0.228 4.069 4.320 -0.039 0.000 0.217 14 A C 2.114 179.751 177.584 0.088 0.000 1.191 14 A CA 1.663 53.720 52.037 0.033 0.000 0.623 14 A CB -0.662 18.418 19.000 0.132 0.000 0.826 14 A HN 0.325 nan 8.150 nan 0.000 0.444 15 M N -0.957 118.691 119.600 0.079 0.000 2.195 15 M HA -0.206 4.250 4.480 -0.039 0.000 0.260 15 M C 2.239 178.567 176.300 0.046 0.000 1.066 15 M CA 2.087 57.429 55.300 0.070 0.000 1.089 15 M CB -0.196 32.401 32.600 -0.006 0.000 1.377 15 M HN 0.544 nan 8.290 nan 0.000 0.411 16 K N 0.174 120.579 120.400 0.009 0.000 2.103 16 K HA -0.111 4.185 4.320 -0.039 0.000 0.204 16 K C 1.746 178.330 176.600 -0.028 0.000 1.052 16 K CA 0.826 57.108 56.287 -0.007 0.000 0.945 16 K CB 0.180 32.671 32.500 -0.014 0.000 0.722 16 K HN 0.238 nan 8.250 nan 0.000 0.443 17 L N 0.367 121.544 121.223 -0.077 0.000 2.109 17 L HA -0.135 4.182 4.340 -0.039 0.000 0.207 17 L C 2.112 178.875 176.870 -0.178 0.000 1.086 17 L CA 1.643 56.387 54.840 -0.161 0.000 0.760 17 L CB -1.076 40.822 42.059 -0.268 0.000 0.910 17 L HN 0.257 nan 8.230 nan 0.000 0.437 18 Y N -0.199 120.082 120.300 -0.031 0.000 2.263 18 Y HA -0.139 4.385 4.550 -0.044 0.000 0.292 18 Y C 2.901 178.780 175.900 -0.034 0.000 1.130 18 Y CA 0.939 59.018 58.100 -0.035 0.000 1.179 18 Y CB -0.138 38.294 38.460 -0.048 0.000 0.998 18 Y HN 0.102 nan 8.280 nan 0.000 0.532 19 R N 1.125 121.689 120.500 0.108 0.000 2.070 19 R HA -0.206 4.110 4.340 -0.039 0.000 0.232 19 R C 1.805 178.122 176.300 0.029 0.000 1.138 19 R CA 2.118 58.249 56.100 0.051 0.000 0.936 19 R CB -0.367 29.948 30.300 0.025 0.000 0.839 19 R HN 0.394 nan 8.270 nan 0.000 0.429 20 E N -0.096 120.109 120.200 0.009 0.000 2.130 20 E HA -0.214 4.113 4.350 -0.039 0.000 0.196 20 E C 1.915 178.513 176.600 -0.003 0.000 0.998 20 E CA 1.414 57.811 56.400 -0.005 0.000 0.806 20 E CB -0.123 29.564 29.700 -0.022 0.000 0.738 20 E HN 0.502 nan 8.360 nan 0.000 0.459 21 A N 0.770 123.590 122.820 -0.002 0.000 1.873 21 A HA -0.159 4.138 4.320 -0.039 0.000 0.215 21 A C 2.355 179.958 177.584 0.032 0.000 1.186 21 A CA 1.549 53.590 52.037 0.007 0.000 0.616 21 A CB -0.470 18.531 19.000 0.001 0.000 0.823 21 A HN 0.124 nan 8.150 nan 0.000 0.442 22 S N -0.008 115.724 115.700 0.055 0.000 2.353 22 S HA -0.169 4.278 4.470 -0.039 0.000 0.222 22 S C 1.940 176.551 174.600 0.019 0.000 1.035 22 S CA 1.477 59.701 58.200 0.040 0.000 1.025 22 S CB -0.370 62.853 63.200 0.037 0.000 0.902 22 S HN 0.573 nan 8.310 nan 0.000 0.440 23 E N 1.176 121.384 120.200 0.014 0.000 2.085 23 E HA -0.134 4.193 4.350 -0.039 0.000 0.194 23 E C 1.987 178.590 176.600 0.004 0.000 0.994 23 E CA 1.192 57.596 56.400 0.006 0.000 0.801 23 E CB -0.267 29.436 29.700 0.004 0.000 0.743 23 E HN 0.288 nan 8.360 nan 0.000 0.453 24 K N 0.715 121.117 120.400 0.004 0.000 2.228 24 K HA 0.105 4.402 4.320 -0.039 0.000 0.202 24 K C 0.646 177.248 176.600 0.003 0.000 1.051 24 K CA 0.579 56.867 56.287 0.001 0.000 0.960 24 K CB -0.374 32.124 32.500 -0.002 0.000 0.743 24 K HN 0.072 nan 8.250 nan 0.000 0.458 25 A N 1.575 124.399 122.820 0.007 0.000 2.566 25 A HA -0.036 4.261 4.320 -0.039 0.000 0.245 25 A C 0.504 178.090 177.584 0.005 0.000 1.056 25 A CA 0.423 52.465 52.037 0.008 0.000 0.757 25 A CB 0.026 19.034 19.000 0.014 0.000 0.979 25 A HN 0.312 nan 8.150 nan 0.000 0.508 26 R N 1.545 122.047 120.500 0.003 0.000 2.404 26 R HA 0.084 4.401 4.340 -0.039 0.000 0.237 26 R C 0.283 176.584 176.300 0.001 0.000 0.907 26 R CA -0.223 55.878 56.100 0.002 0.000 1.063 26 R CB 0.283 30.584 30.300 0.001 0.000 1.134 26 R HN 0.815 nan 8.270 nan 0.000 0.529 27 N N 2.043 120.745 118.700 0.003 0.000 2.419 27 N HA 0.084 4.801 4.740 -0.039 0.000 0.264 27 N C -2.137 173.374 175.510 0.002 0.000 1.031 27 N CA -1.694 51.358 53.050 0.002 0.000 0.951 27 N CB 1.888 40.377 38.487 0.003 0.000 1.101 27 N HN -0.230 nan 8.380 nan 0.000 0.488 28 P HA -0.156 nan 4.420 nan 0.000 0.214 28 P C 0.626 177.925 177.300 -0.002 0.000 1.169 28 P CA 1.576 64.675 63.100 -0.002 0.000 0.908 28 P CB 0.380 32.078 31.700 -0.003 0.000 0.791 29 E N -0.226 119.972 120.200 -0.002 0.000 2.049 29 E HA -0.220 4.106 4.350 -0.039 0.000 0.198 29 E C 1.935 178.535 176.600 -0.001 0.000 1.007 29 E CA 1.539 57.938 56.400 -0.002 0.000 0.809 29 E CB -0.718 28.981 29.700 -0.001 0.000 0.749 29 E HN 0.136 nan 8.360 nan 0.000 0.450 30 K N 0.750 121.153 120.400 0.004 0.000 2.015 30 K HA -0.208 4.089 4.320 -0.039 0.000 0.216 30 K C 2.040 178.647 176.600 0.011 0.000 1.052 30 K CA 1.732 58.025 56.287 0.011 0.000 0.937 30 K CB -0.189 32.319 32.500 0.013 0.000 0.719 30 K HN -0.037 nan 8.250 nan 0.000 0.446 31 K N 0.164 120.569 120.400 0.008 0.000 2.059 31 K HA -0.195 4.101 4.320 -0.039 0.000 0.212 31 K C 2.178 178.775 176.600 -0.004 0.000 1.050 31 K CA 2.045 58.335 56.287 0.006 0.000 0.927 31 K CB -0.194 32.308 32.500 0.002 0.000 0.714 31 K HN 0.066 nan 8.250 nan 0.000 0.447 32 S N 0.175 115.868 115.700 -0.010 0.000 2.383 32 S HA -0.125 4.321 4.470 -0.039 0.000 0.229 32 S C 1.899 176.479 174.600 -0.033 0.000 1.030 32 S CA 1.347 59.534 58.200 -0.022 0.000 1.002 32 S CB -0.118 63.071 63.200 -0.019 0.000 0.829 32 S HN 0.144 nan 8.310 nan 0.000 0.467 33 V N 1.992 121.891 119.914 -0.024 0.000 2.283 33 V HA -0.105 3.991 4.120 -0.039 0.000 0.243 33 V C 2.240 178.298 176.094 -0.060 0.000 1.039 33 V CA 1.179 63.458 62.300 -0.036 0.000 1.016 33 V CB -0.663 31.153 31.823 -0.012 0.000 0.650 33 V HN 0.363 nan 8.190 nan 0.000 0.449 34 L N -0.014 121.204 121.223 -0.010 0.000 2.042 34 L HA -0.211 4.105 4.340 -0.039 0.000 0.210 34 L C 2.554 179.379 176.870 -0.076 0.000 1.076 34 L CA 1.925 56.778 54.840 0.022 0.000 0.749 34 L CB -1.770 40.375 42.059 0.144 0.000 0.893 34 L HN 0.456 nan 8.230 nan 0.000 0.432 35 Q N -0.530 119.240 119.800 -0.050 0.000 2.170 35 Q HA -0.243 4.074 4.340 -0.039 0.000 0.203 35 Q C 2.193 178.119 176.000 -0.123 0.000 0.976 35 Q CA 1.375 57.137 55.803 -0.068 0.000 0.858 35 Q CB -0.074 28.638 28.738 -0.043 0.000 0.907 35 Q HN 0.246 nan 8.270 nan 0.000 0.433 36 K N 1.317 121.639 120.400 -0.131 0.000 2.097 36 K HA -0.074 4.223 4.320 -0.039 0.000 0.205 36 K C 1.608 178.070 176.600 -0.230 0.000 1.050 36 K CA 1.163 57.361 56.287 -0.149 0.000 0.938 36 K CB -0.135 32.297 32.500 -0.113 0.000 0.718 36 K HN 0.158 nan 8.250 nan 0.000 0.442 37 I N 0.313 120.686 120.570 -0.328 0.000 2.353 37 I HA -0.181 3.966 4.170 -0.039 0.000 0.248 37 I C 1.982 177.766 176.117 -0.555 0.000 1.119 37 I CA 0.379 61.377 61.300 -0.504 0.000 1.417 37 I CB -0.216 37.308 38.000 -0.794 0.000 1.078 37 I HN 0.156 nan 8.210 nan 0.000 0.421 38 L N 1.313 122.258 121.223 -0.463 0.000 2.012 38 L HA -0.262 4.055 4.340 -0.039 0.000 0.210 38 L C 2.442 179.164 176.870 -0.247 0.000 1.073 38 L CA 2.065 56.745 54.840 -0.267 0.000 0.748 38 L CB -0.748 41.245 42.059 -0.110 0.000 0.891 38 L HN 0.282 nan 8.230 nan 0.000 0.431 39 E N -0.997 119.062 120.200 -0.235 0.000 2.085 39 E HA -0.271 4.056 4.350 -0.039 0.000 0.194 39 E C 1.727 178.135 176.600 -0.321 0.000 0.994 39 E CA 1.593 57.859 56.400 -0.223 0.000 0.801 39 E CB -0.128 29.466 29.700 -0.176 0.000 0.743 39 E HN 0.581 nan 8.360 nan 0.000 0.453 40 D N 0.277 120.443 120.400 -0.391 0.000 2.144 40 D HA -0.142 4.474 4.640 -0.039 0.000 0.200 40 D C 1.874 177.625 176.300 -0.915 0.000 0.978 40 D CA 0.821 54.471 54.000 -0.583 0.000 0.833 40 D CB -0.047 40.468 40.800 -0.476 0.000 0.961 40 D HN 0.253 nan 8.370 nan 0.000 0.470 41 E N 1.039 120.871 120.200 -0.613 0.000 2.106 41 E HA -0.144 4.183 4.350 -0.039 0.000 0.192 41 E C 2.005 178.381 176.600 -0.373 0.000 0.984 41 E CA 0.598 56.720 56.400 -0.464 0.000 0.806 41 E CB -0.251 29.341 29.700 -0.180 0.000 0.750 41 E HN 0.529 nan 8.360 nan 0.000 0.458 42 E N 1.075 121.085 120.200 -0.318 0.000 2.051 42 E HA -0.180 4.146 4.350 -0.039 0.000 0.192 42 E C 2.141 178.568 176.600 -0.289 0.000 0.991 42 E CA 0.889 57.145 56.400 -0.241 0.000 0.799 42 E CB -0.141 29.448 29.700 -0.185 0.000 0.748 42 E HN 0.113 nan 8.360 nan 0.000 0.449 43 K N 0.917 121.063 120.400 -0.423 0.000 2.103 43 K HA -0.226 4.070 4.320 -0.039 0.000 0.207 43 K C 1.805 178.040 176.600 -0.609 0.000 1.048 43 K CA 1.621 57.574 56.287 -0.557 0.000 0.930 43 K CB -0.194 31.871 32.500 -0.724 0.000 0.716 43 K HN 0.381 nan 8.250 nan 0.000 0.444 44 H N 0.096 118.854 119.070 -0.520 0.000 2.353 44 H HA -0.090 4.462 4.556 -0.007 0.000 0.300 44 H C 2.226 177.473 175.328 -0.134 0.000 1.090 44 H CA 0.995 56.857 56.048 -0.310 0.000 1.327 44 H CB 0.129 29.776 29.762 -0.191 0.000 1.383 44 H HN 0.144 nan 8.280 nan 0.000 0.508 45 I N 1.388 121.909 120.570 -0.082 0.000 2.208 45 I HA -0.281 3.865 4.170 -0.039 0.000 0.245 45 I C 2.607 178.756 176.117 0.053 0.000 1.097 45 I CA 1.487 62.680 61.300 -0.177 0.000 1.363 45 I CB -0.948 36.885 38.000 -0.278 0.000 1.051 45 I HN 0.507 nan 8.210 nan 0.000 0.413 46 E N 0.319 120.538 120.200 0.032 0.000 2.047 46 E HA -0.254 4.073 4.350 -0.039 0.000 0.191 46 E C 2.244 179.013 176.600 0.282 0.000 0.987 46 E CA 1.347 57.820 56.400 0.122 0.000 0.799 46 E CB -0.288 29.434 29.700 0.038 0.000 0.752 46 E HN 0.393 nan 8.360 nan 0.000 0.449 47 W N 1.249 122.600 121.300 0.085 0.000 2.363 47 W HA -0.029 4.592 4.660 -0.066 0.000 0.296 47 W C 2.368 178.936 176.519 0.082 0.000 1.212 47 W CA 0.460 57.849 57.345 0.073 0.000 1.260 47 W CB -0.889 28.610 29.460 0.065 0.000 1.131 47 W HN 0.162 nan 8.180 nan 0.000 0.530 48 L N -0.002 121.431 121.223 0.349 0.000 2.083 48 L HA -0.177 4.139 4.340 -0.039 0.000 0.209 48 L C 2.371 179.395 176.870 0.257 0.000 1.083 48 L CA 1.243 56.254 54.840 0.286 0.000 0.752 48 L CB -0.696 41.561 42.059 0.331 0.000 0.899 48 L HN -0.093 nan 8.230 nan 0.000 0.433 49 E N -0.580 119.791 120.200 0.284 0.000 2.333 49 E HA -0.168 4.159 4.350 -0.039 0.000 0.198 49 E C 2.031 178.712 176.600 0.135 0.000 1.007 49 E CA 1.134 57.652 56.400 0.197 0.000 0.845 49 E CB -0.068 29.756 29.700 0.207 0.000 0.766 49 E HN 0.416 nan 8.360 nan 0.000 0.507 50 T N 1.143 115.789 114.554 0.154 0.000 2.867 50 T HA -0.072 4.254 4.350 -0.039 0.000 0.268 50 T C 1.764 176.503 174.700 0.065 0.000 1.057 50 T CA 0.939 63.101 62.100 0.103 0.000 1.136 50 T CB -0.016 68.914 68.868 0.104 0.000 0.874 50 T HN 0.329 nan 8.240 nan 0.000 0.466 51 I N -1.995 118.620 120.570 0.076 0.000 3.833 51 I HA 0.438 4.585 4.170 -0.039 0.000 0.328 51 I C 0.218 176.365 176.117 0.051 0.000 1.554 51 I CA -0.675 60.654 61.300 0.049 0.000 1.116 51 I CB -0.100 37.924 38.000 0.040 0.000 1.182 51 I HN -0.068 nan 8.210 nan 0.000 0.459 52 N N 0.000 118.733 118.700 0.054 0.000 1.763 52 N HA 0.000 4.716 4.740 -0.039 0.000 0.220 52 N CA 0.000 53.067 53.050 0.028 0.000 0.885 52 N CB 0.000 38.490 38.487 0.005 0.000 1.341 52 N HN 0.000 nan 8.380 nan 0.000 0.667