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 2i2v_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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 2.317 122.724 120.400 0.012 0.000 2.430 2 K HA 0.079 4.399 4.320 -0.000 0.000 0.280 2 K C -0.325 176.287 176.600 0.020 0.000 1.063 2 K CA 0.156 56.450 56.287 0.013 0.000 1.071 2 K CB 0.533 33.036 32.500 0.005 0.000 0.899 2 K HN 0.327 nan 8.250 nan 0.000 0.473 3 R N 1.581 122.099 120.500 0.031 0.000 2.668 3 R HA 0.009 4.349 4.340 -0.000 0.000 0.268 3 R C 1.553 177.882 176.300 0.049 0.000 1.232 3 R CA 0.425 56.553 56.100 0.046 0.000 1.166 3 R CB 0.310 30.650 30.300 0.067 0.000 1.179 3 R HN 0.957 nan 8.270 nan 0.000 0.606 4 T N -0.595 114.001 114.554 0.070 0.000 2.668 4 T HA -0.085 4.265 4.350 -0.000 0.000 0.258 4 T C 0.843 175.600 174.700 0.094 0.000 1.051 4 T CA 0.406 62.551 62.100 0.074 0.000 1.155 4 T CB -0.360 68.558 68.868 0.084 0.000 0.864 4 T HN 0.343 nan 8.240 nan 0.000 0.413 5 F N 3.360 123.311 119.950 0.001 0.000 2.571 5 F HA 0.361 4.888 4.527 0.000 0.000 0.384 5 F C -0.095 175.707 175.800 0.002 0.000 1.058 5 F CA -0.491 57.509 58.000 -0.001 0.000 1.200 5 F CB 0.302 39.297 39.000 -0.008 0.000 1.077 5 F HN 0.212 nan 8.300 nan 0.000 0.558 6 Q N 8.685 128.066 119.800 -0.699 0.000 2.363 6 Q HA 0.301 4.641 4.340 -0.000 0.000 0.265 6 Q C -2.267 173.253 176.000 -0.801 0.000 1.032 6 Q CA -2.147 53.330 55.803 -0.543 0.000 0.746 6 Q CB 1.183 29.767 28.738 -0.257 0.000 1.237 6 Q HN 0.497 nan 8.270 nan 0.000 0.475 7 P HA 0.055 nan 4.420 nan 0.000 0.265 7 P C -0.501 176.683 177.300 -0.194 0.000 1.193 7 P CA 0.150 63.011 63.100 -0.398 0.000 0.765 7 P CB 0.873 32.562 31.700 -0.017 0.000 0.823 8 S N 2.389 118.019 115.700 -0.117 0.000 2.333 8 S HA 0.060 4.530 4.470 -0.000 0.000 0.250 8 S C 0.404 175.001 174.600 -0.005 0.000 0.959 8 S CA -0.653 57.514 58.200 -0.055 0.000 1.037 8 S CB 0.411 63.568 63.200 -0.072 0.000 1.215 8 S HN 0.198 nan 8.310 nan 0.000 0.410 9 V N 6.284 126.208 119.914 0.016 0.000 2.392 9 V HA -0.096 4.024 4.120 -0.000 0.000 0.249 9 V C 1.933 178.049 176.094 0.036 0.000 1.059 9 V CA 2.545 64.867 62.300 0.036 0.000 1.051 9 V CB -0.554 31.288 31.823 0.032 0.000 0.658 9 V HN 0.865 nan 8.190 nan 0.000 0.455 10 L N -0.374 120.862 121.223 0.022 0.000 1.948 10 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 10 L C 2.738 179.625 176.870 0.029 0.000 1.074 10 L CA 2.333 57.186 54.840 0.022 0.000 0.753 10 L CB -0.491 41.574 42.059 0.010 0.000 0.888 10 L HN 0.263 nan 8.230 nan 0.000 0.432 11 K N -0.605 119.807 120.400 0.021 0.000 2.034 11 K HA -0.317 4.003 4.320 -0.000 0.000 0.214 11 K C 2.165 178.805 176.600 0.066 0.000 1.051 11 K CA 2.114 58.417 56.287 0.027 0.000 0.931 11 K CB -0.409 32.100 32.500 0.014 0.000 0.715 11 K HN 0.275 nan 8.250 nan 0.000 0.446 12 R N 1.426 121.986 120.500 0.100 0.000 2.115 12 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 12 R C 1.842 178.243 176.300 0.168 0.000 1.133 12 R CA 2.373 58.585 56.100 0.187 0.000 0.935 12 R CB -0.434 29.952 30.300 0.143 0.000 0.853 12 R HN 0.334 nan 8.270 nan 0.000 0.433 13 N N -0.056 118.708 118.700 0.107 0.000 2.258 13 N HA -0.204 4.536 4.740 -0.000 0.000 0.187 13 N C 0.548 176.104 175.510 0.077 0.000 1.012 13 N CA 1.409 54.515 53.050 0.093 0.000 0.870 13 N CB -0.074 38.454 38.487 0.069 0.000 0.977 13 N HN 0.382 nan 8.380 nan 0.000 0.434 14 R N -0.878 119.652 120.500 0.050 0.000 2.935 14 R HA 0.413 4.753 4.340 -0.000 0.000 0.354 14 R C -0.063 176.220 176.300 -0.028 0.000 1.206 14 R CA -0.227 55.883 56.100 0.016 0.000 1.082 14 R CB 0.837 31.143 30.300 0.010 0.000 1.431 14 R HN -0.136 nan 8.270 nan 0.000 0.582 15 S N -0.728 114.937 115.700 -0.059 0.000 3.050 15 S HA 0.088 4.558 4.470 -0.000 0.000 0.261 15 S C 0.196 174.528 174.600 -0.447 0.000 1.057 15 S CA -0.212 57.832 58.200 -0.260 0.000 1.012 15 S CB 0.253 63.274 63.200 -0.297 0.000 0.919 15 S HN 0.625 nan 8.310 nan 0.000 0.429 16 H N 0.797 119.889 119.070 0.036 0.000 2.916 16 H HA 0.475 5.031 4.556 -0.000 0.000 0.262 16 H C 1.129 176.491 175.328 0.057 0.000 1.178 16 H CA 0.002 56.075 56.048 0.042 0.000 1.090 16 H CB 0.124 29.916 29.762 0.050 0.000 1.657 16 H HN 0.345 nan 8.280 nan 0.000 0.601 17 G N -0.058 108.826 108.800 0.140 0.000 2.393 17 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.268 17 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.268 17 G C 0.441 175.449 174.900 0.180 0.000 1.472 17 G CA 0.263 45.454 45.100 0.152 0.000 1.059 17 G HN 0.351 nan 8.290 nan 0.000 0.555 18 F N -1.007 118.962 119.950 0.030 0.000 2.537 18 F HA 0.296 4.823 4.527 -0.000 0.000 0.275 18 F C 2.848 178.656 175.800 0.014 0.000 0.947 18 F CA 0.271 58.285 58.000 0.022 0.000 1.238 18 F CB 0.123 39.135 39.000 0.021 0.000 1.071 18 F HN 0.188 nan 8.300 nan 0.000 0.749 19 R N 0.841 121.473 120.500 0.220 0.000 2.103 19 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 19 R C 2.229 178.502 176.300 -0.046 0.000 1.142 19 R CA 1.470 57.618 56.100 0.080 0.000 0.960 19 R CB -0.971 29.404 30.300 0.124 0.000 0.858 19 R HN 0.442 nan 8.270 nan 0.000 0.439 20 A N 1.195 124.003 122.820 -0.020 0.000 1.854 20 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 20 A C 1.839 179.369 177.584 -0.089 0.000 1.192 20 A CA 0.705 52.715 52.037 -0.044 0.000 0.611 20 A CB -0.316 18.669 19.000 -0.026 0.000 0.832 20 A HN 0.180 nan 8.150 nan 0.000 0.442 21 R N -0.652 119.786 120.500 -0.103 0.000 4.902 21 R HA 0.162 4.502 4.340 -0.000 0.000 0.201 21 R C 0.181 176.323 176.300 -0.263 0.000 2.020 21 R CA 0.240 56.260 56.100 -0.133 0.000 1.674 21 R CB -0.203 30.053 30.300 -0.072 0.000 1.349 21 R HN 0.385 nan 8.270 nan 0.000 0.813 22 M N -1.278 118.177 119.600 -0.242 0.000 1.961 22 M HA 0.131 4.611 4.480 -0.000 0.000 0.415 22 M C 0.171 176.379 176.300 -0.154 0.000 0.843 22 M CA 0.179 55.313 55.300 -0.278 0.000 1.157 22 M CB 0.790 33.116 32.600 -0.457 0.000 2.358 22 M HN 0.273 nan 8.290 nan 0.000 0.818 23 A N 0.858 123.611 122.820 -0.113 0.000 2.507 23 A HA 0.461 4.781 4.320 -0.000 0.000 0.270 23 A C 0.633 178.181 177.584 -0.059 0.000 1.318 23 A CA 0.513 52.508 52.037 -0.071 0.000 0.924 23 A CB -0.259 18.709 19.000 -0.054 0.000 1.061 23 A HN 0.300 nan 8.150 nan 0.000 0.516 24 T N -2.447 112.067 114.554 -0.066 0.000 3.041 24 T HA 0.367 4.717 4.350 -0.000 0.000 0.321 24 T C 0.568 175.239 174.700 -0.049 0.000 1.184 24 T CA -0.360 61.709 62.100 -0.050 0.000 1.050 24 T CB 1.539 70.379 68.868 -0.047 0.000 1.159 24 T HN 0.067 nan 8.240 nan 0.000 0.469 25 K N 3.698 124.077 120.400 -0.037 0.000 2.059 25 K HA -0.146 4.174 4.320 -0.000 0.000 0.212 25 K C 1.664 178.245 176.600 -0.031 0.000 1.050 25 K CA 2.779 59.047 56.287 -0.031 0.000 0.927 25 K CB -0.405 32.081 32.500 -0.023 0.000 0.714 25 K HN 0.757 nan 8.250 nan 0.000 0.447 26 N N -1.104 117.579 118.700 -0.029 0.000 2.135 26 N HA -0.041 4.699 4.740 -0.000 0.000 0.186 26 N C 1.188 176.678 175.510 -0.032 0.000 1.027 26 N CA 0.950 53.985 53.050 -0.025 0.000 0.849 26 N CB -0.250 38.225 38.487 -0.020 0.000 1.002 26 N HN 0.278 nan 8.380 nan 0.000 0.425 27 G N 0.059 108.834 108.800 -0.043 0.000 3.356 27 G HA2 0.020 3.980 3.960 -0.000 0.000 0.239 27 G HA3 0.020 3.980 3.960 -0.000 0.000 0.239 27 G C 0.837 175.686 174.900 -0.084 0.000 1.252 27 G CA 0.091 45.156 45.100 -0.058 0.000 1.611 27 G HN 0.208 nan 8.290 nan 0.000 0.580 28 R N -1.745 118.715 120.500 -0.066 0.000 2.880 28 R HA 0.130 4.470 4.340 -0.000 0.000 0.156 28 R C 1.975 178.249 176.300 -0.043 0.000 0.884 28 R CA -0.087 55.967 56.100 -0.075 0.000 1.623 28 R CB -0.260 29.998 30.300 -0.070 0.000 1.687 28 R HN 0.278 nan 8.270 nan 0.000 0.538 29 Q N 0.446 120.228 119.800 -0.030 0.000 2.167 29 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 29 Q C 1.471 177.465 176.000 -0.009 0.000 0.970 29 Q CA 1.649 57.442 55.803 -0.016 0.000 0.855 29 Q CB 0.322 29.053 28.738 -0.013 0.000 0.911 29 Q HN 0.164 nan 8.270 nan 0.000 0.438 30 V N 0.998 120.906 119.914 -0.011 0.000 2.261 30 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 30 V C 2.288 178.387 176.094 0.008 0.000 1.047 30 V CA 1.551 63.852 62.300 0.001 0.000 1.015 30 V CB -0.605 31.220 31.823 0.003 0.000 0.642 30 V HN 0.410 nan 8.190 nan 0.000 0.446 31 L N 0.174 121.396 121.223 -0.001 0.000 2.013 31 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 31 L C 2.796 179.681 176.870 0.024 0.000 1.073 31 L CA 1.883 56.735 54.840 0.020 0.000 0.753 31 L CB -1.060 40.999 42.059 -0.000 0.000 0.890 31 L HN 0.404 nan 8.230 nan 0.000 0.432 32 A N 0.096 122.922 122.820 0.011 0.000 1.865 32 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 32 A C 2.303 179.896 177.584 0.015 0.000 1.191 32 A CA 1.880 53.925 52.037 0.013 0.000 0.623 32 A CB -0.493 18.510 19.000 0.005 0.000 0.826 32 A HN 0.253 nan 8.150 nan 0.000 0.444 33 R N 0.214 120.722 120.500 0.012 0.000 2.148 33 R HA -0.148 4.192 4.340 -0.000 0.000 0.230 33 R C 1.337 177.647 176.300 0.017 0.000 1.120 33 R CA 1.956 58.063 56.100 0.013 0.000 0.902 33 R CB -0.496 29.811 30.300 0.012 0.000 0.839 33 R HN 0.689 nan 8.270 nan 0.000 0.431 34 R N 0.935 121.448 120.500 0.022 0.000 4.154 34 R HA 0.148 4.488 4.340 -0.000 0.000 0.186 34 R C 0.745 177.064 176.300 0.032 0.000 1.750 34 R CA 0.406 56.522 56.100 0.026 0.000 1.431 34 R CB 0.084 30.403 30.300 0.031 0.000 1.383 34 R HN 0.224 nan 8.270 nan 0.000 0.788 35 R N -0.137 120.379 120.500 0.026 0.000 3.080 35 R HA 0.054 4.394 4.340 -0.000 0.000 0.058 35 R C 0.961 177.273 176.300 0.021 0.000 0.799 35 R CA 0.624 56.742 56.100 0.028 0.000 2.610 35 R CB -0.537 29.784 30.300 0.036 0.000 1.404 35 R HN 0.348 nan 8.270 nan 0.000 0.489 36 A N 1.316 124.147 122.820 0.017 0.000 2.206 36 A HA 0.006 4.326 4.320 -0.000 0.000 0.211 36 A C 1.687 179.278 177.584 0.011 0.000 1.158 36 A CA 0.937 52.982 52.037 0.013 0.000 0.761 36 A CB -0.148 18.859 19.000 0.011 0.000 0.801 36 A HN 0.255 nan 8.150 nan 0.000 0.473 37 K N -1.359 119.049 120.400 0.013 0.000 2.352 37 K HA 0.221 4.541 4.320 -0.000 0.000 0.194 37 K C 1.147 177.753 176.600 0.010 0.000 1.038 37 K CA 0.909 57.202 56.287 0.011 0.000 1.023 37 K CB -0.021 32.486 32.500 0.011 0.000 0.840 37 K HN 0.592 nan 8.250 nan 0.000 0.519 38 G N 1.685 110.493 108.800 0.013 0.000 2.176 38 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.232 38 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.232 38 G C -0.027 174.880 174.900 0.012 0.000 0.986 38 G CA 0.229 45.336 45.100 0.012 0.000 0.643 38 G HN 0.333 nan 8.290 nan 0.000 0.522 39 R N 1.120 121.629 120.500 0.015 0.000 2.505 39 R HA 0.347 4.687 4.340 -0.000 0.000 0.274 39 R C 1.625 177.935 176.300 0.016 0.000 0.955 39 R CA 1.650 57.759 56.100 0.015 0.000 1.109 39 R CB 0.162 30.475 30.300 0.021 0.000 0.890 39 R HN 0.807 nan 8.270 nan 0.000 0.415 40 A N 5.184 128.011 122.820 0.011 0.000 1.844 40 A HA 0.063 4.383 4.320 -0.000 0.000 0.212 40 A C 0.790 178.381 177.584 0.011 0.000 1.221 40 A CA 0.745 52.787 52.037 0.009 0.000 0.607 40 A CB -0.120 18.882 19.000 0.003 0.000 0.878 40 A HN 0.658 nan 8.150 nan 0.000 0.451 41 R N 1.396 121.903 120.500 0.011 0.000 3.688 41 R HA 0.163 4.503 4.340 -0.000 0.000 0.194 41 R C 0.967 177.287 176.300 0.033 0.000 1.677 41 R CA -0.344 55.765 56.100 0.015 0.000 1.351 41 R CB -0.259 30.047 30.300 0.009 0.000 1.338 41 R HN 0.439 nan 8.270 nan 0.000 0.731 42 L N 0.740 121.989 121.223 0.043 0.000 2.011 42 L HA -0.279 4.061 4.340 -0.000 0.000 0.225 42 L C 1.539 178.474 176.870 0.108 0.000 1.084 42 L CA 2.767 57.653 54.840 0.077 0.000 0.791 42 L CB -0.573 41.546 42.059 0.100 0.000 0.898 42 L HN 0.583 nan 8.230 nan 0.000 0.440 43 T N -5.026 109.606 114.554 0.129 0.000 3.460 43 T HA 0.307 4.657 4.350 -0.000 0.000 0.304 43 T C 0.363 175.141 174.700 0.129 0.000 0.991 43 T CA 0.294 62.491 62.100 0.162 0.000 0.975 43 T CB -0.155 68.896 68.868 0.304 0.000 1.196 43 T HN 0.002 nan 8.240 nan 0.000 0.490 44 V N 1.352 121.313 119.914 0.079 0.000 5.658 44 V HA -0.316 3.804 4.120 -0.000 0.000 0.312 44 V C 2.197 178.329 176.094 0.063 0.000 0.480 44 V CA 0.917 63.253 62.300 0.060 0.000 0.684 44 V CB -3.519 28.345 31.823 0.068 0.000 0.426 44 V HN 0.948 nan 8.190 nan 0.000 1.241 45 S N -0.610 115.114 115.700 0.041 0.000 2.563 45 S HA -0.180 4.290 4.470 -0.000 0.000 0.236 45 S C 0.789 175.395 174.600 0.011 0.000 1.085 45 S CA 1.759 59.962 58.200 0.005 0.000 1.341 45 S CB 0.058 63.224 63.200 -0.057 0.000 1.186 45 S HN 0.740 nan 8.310 nan 0.000 0.408 46 K N 0.000 120.398 120.400 -0.003 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 32.495 32.500 -0.009 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543