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 3i20_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 2.897 123.301 120.400 0.006 0.000 2.320 2 K HA -0.020 4.299 4.320 -0.000 0.000 0.269 2 K C -0.019 176.589 176.600 0.013 0.000 1.182 2 K CA 0.504 56.794 56.287 0.005 0.000 1.190 2 K CB 0.371 32.872 32.500 0.002 0.000 0.850 2 K HN 0.390 nan 8.250 nan 0.000 0.467 3 R N 1.235 121.747 120.500 0.020 0.000 2.652 3 R HA 0.025 4.365 4.340 -0.000 0.000 0.272 3 R C 1.481 177.808 176.300 0.046 0.000 1.162 3 R CA 0.563 56.685 56.100 0.037 0.000 1.199 3 R CB 0.593 30.925 30.300 0.053 0.000 1.166 3 R HN 0.837 nan 8.270 nan 0.000 0.597 4 T N -2.470 112.128 114.554 0.075 0.000 3.081 4 T HA 0.053 4.403 4.350 -0.000 0.000 0.255 4 T C 0.766 175.562 174.700 0.160 0.000 1.113 4 T CA 0.183 62.338 62.100 0.091 0.000 1.082 4 T CB -0.043 68.878 68.868 0.088 0.000 0.939 4 T HN 0.401 nan 8.240 nan 0.000 0.506 5 F N 3.366 123.319 119.950 0.004 0.000 2.309 5 F HA 0.437 4.964 4.527 0.000 0.000 0.366 5 F C -0.273 175.530 175.800 0.005 0.000 1.104 5 F CA -1.239 56.763 58.000 0.004 0.000 1.179 5 F CB 0.475 39.474 39.000 -0.002 0.000 1.437 5 F HN -0.046 nan 8.300 nan 0.000 0.528 6 Q N 7.624 127.165 119.800 -0.431 0.000 2.503 6 Q HA 0.257 4.597 4.340 -0.000 0.000 0.227 6 Q C -2.103 173.494 176.000 -0.672 0.000 1.109 6 Q CA -2.068 53.461 55.803 -0.457 0.000 0.922 6 Q CB 0.334 28.953 28.738 -0.199 0.000 1.249 6 Q HN 0.478 nan 8.270 nan 0.000 0.530 7 P HA 0.009 nan 4.420 nan 0.000 0.267 7 P C -0.395 176.750 177.300 -0.259 0.000 1.201 7 P CA 0.123 62.800 63.100 -0.704 0.000 0.775 7 P CB 0.863 32.326 31.700 -0.395 0.000 0.854 8 S N 1.145 116.790 115.700 -0.091 0.000 2.550 8 S HA 0.089 4.559 4.470 -0.000 0.000 0.274 8 S C 0.218 174.838 174.600 0.034 0.000 1.110 8 S CA -0.568 57.617 58.200 -0.025 0.000 1.013 8 S CB 0.769 63.954 63.200 -0.025 0.000 1.152 8 S HN 0.254 nan 8.310 nan 0.000 0.450 9 V N 6.353 126.288 119.914 0.035 0.000 2.515 9 V HA -0.006 4.114 4.120 -0.000 0.000 0.250 9 V C 1.967 178.093 176.094 0.053 0.000 1.058 9 V CA 2.387 64.719 62.300 0.054 0.000 1.064 9 V CB -0.491 31.358 31.823 0.044 0.000 0.675 9 V HN 0.867 nan 8.190 nan 0.000 0.461 10 L N 1.017 122.262 121.223 0.037 0.000 1.989 10 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 10 L C 2.512 179.410 176.870 0.045 0.000 1.071 10 L CA 2.274 57.135 54.840 0.035 0.000 0.749 10 L CB -1.092 40.979 42.059 0.021 0.000 0.890 10 L HN 0.323 nan 8.230 nan 0.000 0.431 11 K N -0.541 119.888 120.400 0.049 0.000 2.025 11 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 11 K C 2.163 178.825 176.600 0.104 0.000 1.049 11 K CA 1.477 57.799 56.287 0.059 0.000 0.933 11 K CB -0.386 32.147 32.500 0.055 0.000 0.714 11 K HN 0.357 nan 8.250 nan 0.000 0.438 12 R N 1.960 122.544 120.500 0.140 0.000 2.113 12 R HA -0.205 4.135 4.340 -0.000 0.000 0.244 12 R C 1.562 177.984 176.300 0.203 0.000 1.142 12 R CA 2.365 58.590 56.100 0.210 0.000 0.953 12 R CB -0.366 30.028 30.300 0.156 0.000 0.860 12 R HN 0.317 nan 8.270 nan 0.000 0.438 13 N N -0.637 118.138 118.700 0.125 0.000 2.207 13 N HA -0.050 4.689 4.740 -0.000 0.000 0.182 13 N C 1.894 177.453 175.510 0.082 0.000 1.020 13 N CA 0.757 53.870 53.050 0.106 0.000 0.858 13 N CB -0.054 38.481 38.487 0.080 0.000 0.991 13 N HN 0.225 nan 8.380 nan 0.000 0.427 14 R N 0.442 120.977 120.500 0.057 0.000 2.120 14 R HA 0.021 4.361 4.340 -0.000 0.000 0.234 14 R C 1.723 178.008 176.300 -0.025 0.000 1.123 14 R CA 1.113 57.225 56.100 0.020 0.000 0.975 14 R CB 0.020 30.327 30.300 0.012 0.000 0.866 14 R HN 0.147 nan 8.270 nan 0.000 0.446 15 S N -1.122 114.542 115.700 -0.060 0.000 2.468 15 S HA 0.014 4.484 4.470 -0.000 0.000 0.226 15 S C 0.496 174.828 174.600 -0.445 0.000 1.051 15 S CA 0.514 58.534 58.200 -0.299 0.000 0.943 15 S CB 0.300 63.230 63.200 -0.450 0.000 0.810 15 S HN 0.468 nan 8.310 nan 0.000 0.509 16 H N 0.128 119.215 119.070 0.028 0.000 2.767 16 H HA 0.463 5.019 4.556 -0.000 0.000 0.260 16 H C 0.850 176.197 175.328 0.032 0.000 1.172 16 H CA -0.414 55.647 56.048 0.022 0.000 1.048 16 H CB -0.374 29.401 29.762 0.022 0.000 1.697 16 H HN 0.263 nan 8.280 nan 0.000 0.606 17 G N -0.226 108.655 108.800 0.135 0.000 2.667 17 G HA2 0.009 3.969 3.960 -0.000 0.000 0.250 17 G HA3 0.009 3.969 3.960 -0.000 0.000 0.250 17 G C 0.597 175.580 174.900 0.138 0.000 1.212 17 G CA -0.420 44.762 45.100 0.136 0.000 0.874 17 G HN 0.356 nan 8.290 nan 0.000 0.561 18 F N 0.083 120.054 119.950 0.034 0.000 2.171 18 F HA -0.045 4.482 4.527 -0.000 0.000 0.300 18 F C 2.750 178.561 175.800 0.018 0.000 1.090 18 F CA 1.582 59.597 58.000 0.024 0.000 1.293 18 F CB 0.140 39.152 39.000 0.019 0.000 1.013 18 F HN 0.371 nan 8.300 nan 0.000 0.486 19 R N -0.071 120.559 120.500 0.215 0.000 2.119 19 R HA 0.070 4.410 4.340 -0.000 0.000 0.222 19 R C 2.420 178.710 176.300 -0.017 0.000 1.088 19 R CA 0.853 57.024 56.100 0.118 0.000 0.984 19 R CB -0.670 29.729 30.300 0.165 0.000 0.884 19 R HN 0.359 nan 8.270 nan 0.000 0.447 20 A N 1.250 124.066 122.820 -0.007 0.000 1.930 20 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 20 A C 2.130 179.670 177.584 -0.073 0.000 1.175 20 A CA 1.164 53.181 52.037 -0.033 0.000 0.627 20 A CB -0.309 18.678 19.000 -0.022 0.000 0.815 20 A HN 0.107 nan 8.150 nan 0.000 0.443 21 R N -1.487 118.949 120.500 -0.106 0.000 2.080 21 R HA -0.098 4.242 4.340 -0.000 0.000 0.236 21 R C 2.041 178.227 176.300 -0.190 0.000 1.137 21 R CA 2.063 58.075 56.100 -0.147 0.000 0.943 21 R CB -0.378 29.800 30.300 -0.203 0.000 0.846 21 R HN 0.445 nan 8.270 nan 0.000 0.431 22 M N -0.531 118.900 119.600 -0.281 0.000 2.557 22 M HA 0.107 4.587 4.480 -0.000 0.000 0.259 22 M C 1.059 177.285 176.300 -0.123 0.000 1.086 22 M CA 0.988 56.131 55.300 -0.262 0.000 1.096 22 M CB 0.324 32.702 32.600 -0.370 0.000 1.424 22 M HN 0.197 nan 8.290 nan 0.000 0.488 23 A N -1.215 121.553 122.820 -0.088 0.000 2.327 23 A HA 0.312 4.632 4.320 -0.000 0.000 0.228 23 A C 0.712 178.270 177.584 -0.043 0.000 1.275 23 A CA 0.534 52.542 52.037 -0.048 0.000 0.875 23 A CB -0.431 18.550 19.000 -0.032 0.000 0.925 23 A HN 0.388 nan 8.150 nan 0.000 0.493 24 T N -2.165 112.358 114.554 -0.052 0.000 3.047 24 T HA 0.332 4.682 4.350 -0.000 0.000 0.340 24 T C 0.583 175.258 174.700 -0.043 0.000 1.421 24 T CA -0.292 61.783 62.100 -0.041 0.000 1.090 24 T CB 1.399 70.244 68.868 -0.039 0.000 1.292 24 T HN 0.068 nan 8.240 nan 0.000 0.480 25 K N 3.281 123.662 120.400 -0.032 0.000 2.127 25 K HA -0.149 4.171 4.320 -0.000 0.000 0.212 25 K C 1.634 178.214 176.600 -0.032 0.000 1.050 25 K CA 2.786 59.056 56.287 -0.029 0.000 0.929 25 K CB -0.386 32.102 32.500 -0.021 0.000 0.715 25 K HN 0.682 nan 8.250 nan 0.000 0.457 26 N N -1.405 117.277 118.700 -0.031 0.000 2.251 26 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 26 N C 1.817 177.305 175.510 -0.037 0.000 1.019 26 N CA 0.615 53.648 53.050 -0.029 0.000 0.862 26 N CB -0.226 38.247 38.487 -0.023 0.000 0.992 26 N HN 0.366 nan 8.380 nan 0.000 0.429 27 G N 2.061 110.833 108.800 -0.047 0.000 2.514 27 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.217 27 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.217 27 G C 1.478 176.330 174.900 -0.081 0.000 1.198 27 G CA 0.623 45.685 45.100 -0.064 0.000 0.780 27 G HN 0.224 nan 8.290 nan 0.000 0.565 28 R N -0.105 120.343 120.500 -0.086 0.000 2.119 28 R HA -0.158 4.182 4.340 -0.000 0.000 0.246 28 R C 2.819 179.082 176.300 -0.062 0.000 1.146 28 R CA 1.786 57.832 56.100 -0.089 0.000 0.962 28 R CB -0.342 29.916 30.300 -0.070 0.000 0.863 28 R HN 0.499 nan 8.270 nan 0.000 0.442 29 Q N -0.179 119.595 119.800 -0.045 0.000 2.224 29 Q HA -0.113 4.227 4.340 -0.000 0.000 0.203 29 Q C 2.159 178.143 176.000 -0.028 0.000 0.970 29 Q CA 1.180 56.965 55.803 -0.030 0.000 0.865 29 Q CB 0.132 28.856 28.738 -0.023 0.000 0.922 29 Q HN 0.220 nan 8.270 nan 0.000 0.445 30 V N 1.057 120.951 119.914 -0.034 0.000 2.307 30 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 30 V C 2.210 178.288 176.094 -0.027 0.000 1.045 30 V CA 1.509 63.793 62.300 -0.026 0.000 1.024 30 V CB -0.478 31.330 31.823 -0.026 0.000 0.651 30 V HN 0.341 nan 8.190 nan 0.000 0.449 31 L N 0.108 121.303 121.223 -0.047 0.000 2.017 31 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 31 L C 2.791 179.651 176.870 -0.016 0.000 1.073 31 L CA 1.608 56.425 54.840 -0.038 0.000 0.745 31 L CB -0.988 41.021 42.059 -0.083 0.000 0.894 31 L HN 0.361 nan 8.230 nan 0.000 0.432 32 A N 0.357 123.164 122.820 -0.020 0.000 1.884 32 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 32 A C 2.416 179.998 177.584 -0.004 0.000 1.197 32 A CA 2.005 54.037 52.037 -0.009 0.000 0.637 32 A CB -0.608 18.385 19.000 -0.012 0.000 0.827 32 A HN 0.348 nan 8.150 nan 0.000 0.450 33 R N -0.968 119.528 120.500 -0.007 0.000 2.082 33 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 33 R C 2.524 178.825 176.300 0.001 0.000 1.136 33 R CA 1.831 57.929 56.100 -0.003 0.000 0.935 33 R CB -0.394 29.903 30.300 -0.005 0.000 0.842 33 R HN 0.526 nan 8.270 nan 0.000 0.430 34 R N 0.256 120.758 120.500 0.002 0.000 2.081 34 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 34 R C 2.409 178.717 176.300 0.012 0.000 1.131 34 R CA 1.163 57.267 56.100 0.007 0.000 0.960 34 R CB -0.224 30.082 30.300 0.011 0.000 0.856 34 R HN 0.209 nan 8.270 nan 0.000 0.436 35 R N 0.160 120.669 120.500 0.015 0.000 2.120 35 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 35 R C 2.139 178.447 176.300 0.013 0.000 1.123 35 R CA 1.351 57.463 56.100 0.020 0.000 0.975 35 R CB -0.233 30.081 30.300 0.024 0.000 0.866 35 R HN 0.219 nan 8.270 nan 0.000 0.446 36 A N 0.854 123.680 122.820 0.009 0.000 2.067 36 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 36 A C 1.956 179.543 177.584 0.005 0.000 1.156 36 A CA 0.867 52.907 52.037 0.006 0.000 0.683 36 A CB -0.085 18.917 19.000 0.003 0.000 0.808 36 A HN 0.153 nan 8.150 nan 0.000 0.455 37 K N -1.163 119.240 120.400 0.005 0.000 2.361 37 K HA 0.181 4.501 4.320 -0.000 0.000 0.196 37 K C 0.952 177.555 176.600 0.005 0.000 1.039 37 K CA 0.777 57.066 56.287 0.004 0.000 1.001 37 K CB -0.118 32.383 32.500 0.002 0.000 0.795 37 K HN 0.636 nan 8.250 nan 0.000 0.495 38 G N 1.783 110.588 108.800 0.008 0.000 2.132 38 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.228 38 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.228 38 G C -0.188 174.718 174.900 0.010 0.000 1.000 38 G CA 0.229 45.334 45.100 0.009 0.000 0.693 38 G HN 0.298 nan 8.290 nan 0.000 0.515 39 R N -0.117 120.389 120.500 0.011 0.000 2.758 39 R HA 0.433 4.773 4.340 -0.000 0.000 0.263 39 R C 1.735 178.044 176.300 0.014 0.000 1.010 39 R CA 1.262 57.368 56.100 0.011 0.000 1.114 39 R CB 0.352 30.659 30.300 0.012 0.000 0.985 39 R HN 0.671 nan 8.270 nan 0.000 0.439 40 A N 3.589 126.415 122.820 0.011 0.000 2.147 40 A HA 0.139 4.459 4.320 -0.000 0.000 0.211 40 A C 0.047 177.641 177.584 0.017 0.000 1.160 40 A CA 0.571 52.616 52.037 0.012 0.000 0.781 40 A CB 0.185 19.189 19.000 0.007 0.000 0.842 40 A HN 0.573 nan 8.150 nan 0.000 0.475 41 R N 0.644 121.156 120.500 0.020 0.000 2.607 41 R HA 0.308 4.648 4.340 -0.000 0.000 0.278 41 R C -0.073 176.253 176.300 0.042 0.000 1.637 41 R CA -0.665 55.453 56.100 0.029 0.000 1.325 41 R CB 0.786 31.097 30.300 0.018 0.000 1.211 41 R HN 0.075 nan 8.270 nan 0.000 0.565 42 L N 0.575 121.837 121.223 0.065 0.000 2.064 42 L HA -0.239 4.101 4.340 -0.000 0.000 0.216 42 L C 1.947 178.867 176.870 0.084 0.000 1.077 42 L CA 2.614 57.504 54.840 0.082 0.000 0.766 42 L CB -1.140 41.001 42.059 0.136 0.000 0.890 42 L HN 0.669 nan 8.230 nan 0.000 0.435 43 T N -6.697 107.922 114.554 0.108 0.000 3.098 43 T HA 0.367 4.717 4.350 -0.000 0.000 0.256 43 T C 0.290 175.042 174.700 0.087 0.000 0.921 43 T CA 0.260 62.428 62.100 0.113 0.000 0.916 43 T CB 1.255 70.242 68.868 0.198 0.000 1.246 43 T HN -0.106 nan 8.240 nan 0.000 0.511 44 V N 1.491 121.449 119.914 0.074 0.000 2.981 44 V HA 0.070 4.190 4.120 -0.000 0.000 0.433 44 V C -0.278 175.852 176.094 0.059 0.000 0.682 44 V CA -0.025 62.306 62.300 0.052 0.000 1.966 44 V CB -1.277 30.571 31.823 0.041 0.000 2.457 44 V HN 0.781 nan 8.190 nan 0.000 0.487 45 S N 3.486 119.208 115.700 0.037 0.000 3.848 45 S HA 0.625 5.095 4.470 -0.000 0.000 0.266 45 S C 0.008 174.618 174.600 0.017 0.000 1.050 45 S CA -0.491 57.724 58.200 0.025 0.000 1.322 45 S CB 1.390 64.591 63.200 0.002 0.000 1.264 45 S HN 0.788 nan 8.310 nan 0.000 0.751 46 K N 0.000 120.403 120.400 0.006 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 46 K CA 0.000 56.289 56.287 0.004 0.000 0.838 46 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543