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 1bhi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSDDKPFLCT APGCGQRFTN EDHLAVHKHK HEMTLKFG 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 4.490 4.480 0.017 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 S N 0.081 115.785 115.700 0.007 0.000 2.368 2 S HA -0.152 4.318 4.470 0.001 0.000 0.224 2 S C 0.130 174.728 174.600 -0.004 0.000 1.029 2 S CA 2.358 60.559 58.200 0.001 0.000 0.988 2 S CB 0.017 63.218 63.200 0.001 0.000 0.838 2 S HN 0.158 8.473 8.310 0.010 0.000 0.462 3 D N 1.189 121.587 120.400 -0.004 0.000 2.483 3 D HA 0.190 4.814 4.640 -0.026 0.000 0.281 3 D C -0.161 176.130 176.300 -0.015 0.000 1.174 3 D CA -0.556 53.434 54.000 -0.017 0.000 0.938 3 D CB -0.095 40.694 40.800 -0.018 0.000 1.002 3 D HN -0.274 8.098 8.370 0.004 0.000 0.501 4 D N 2.934 123.326 120.400 -0.014 0.000 2.144 4 D HA -0.138 4.524 4.640 0.038 0.000 0.199 4 D C 0.663 176.935 176.300 -0.047 0.000 0.984 4 D CA 1.508 55.510 54.000 0.004 0.000 0.834 4 D CB 0.324 41.130 40.800 0.010 0.000 0.955 4 D HN 0.252 8.612 8.370 -0.016 0.000 0.465 5 K N -1.734 118.582 120.400 -0.140 0.000 4.868 5 K HA -0.277 3.876 4.320 -0.279 0.000 0.324 5 K C -2.945 173.340 176.600 -0.525 0.000 0.971 5 K CA -0.246 55.834 56.287 -0.344 0.000 1.034 5 K CB -0.859 31.389 32.500 -0.421 0.000 1.672 5 K HN -0.146 8.031 8.250 -0.100 0.013 0.426 6 P HA -0.070 4.345 4.420 -0.007 0.000 0.265 6 P C -0.855 176.324 177.300 -0.202 0.000 1.222 6 P CA -0.028 62.990 63.100 -0.136 0.000 0.767 6 P CB 0.255 31.922 31.700 -0.055 0.000 0.801 7 F N 5.437 125.438 119.950 0.085 0.000 2.464 7 F HA 0.034 4.611 4.527 0.083 0.000 0.353 7 F C -0.583 175.312 175.800 0.158 0.000 1.191 7 F CA -0.550 57.519 58.000 0.116 0.000 1.147 7 F CB -0.610 38.472 39.000 0.136 0.000 1.294 7 F HN -0.375 8.164 8.300 0.399 0.000 0.583 8 L N 3.714 125.060 121.223 0.205 0.000 2.283 8 L HA 0.097 4.659 4.340 0.177 -0.116 0.287 8 L C 0.163 177.166 176.870 0.221 0.000 1.073 8 L CA -1.036 53.909 54.840 0.175 0.000 0.822 8 L CB -0.365 41.746 42.059 0.086 0.000 1.186 8 L HN -0.250 8.046 8.230 0.111 0.000 0.436 9 C N 5.487 124.961 119.300 0.291 0.000 2.653 9 C HA -0.002 4.643 4.460 0.309 0.000 0.421 9 C C 0.390 175.502 174.990 0.203 0.000 1.334 9 C CA -0.348 58.862 59.018 0.320 0.000 1.885 9 C CB 1.802 29.858 27.740 0.527 0.000 2.645 9 C HN 0.590 9.006 8.230 0.310 0.000 0.601 10 T N 6.621 121.271 114.554 0.160 0.000 3.364 10 T HA 0.064 4.462 4.350 0.079 0.000 0.323 10 T C -1.863 172.870 174.700 0.056 0.000 1.323 10 T CA -0.470 61.686 62.100 0.093 0.000 1.073 10 T CB -1.449 67.465 68.868 0.077 0.000 1.150 10 T HN 0.271 8.617 8.240 0.177 0.000 0.727 11 A N 4.206 127.041 122.820 0.025 0.000 2.449 11 A HA 0.515 4.787 4.320 -0.080 0.000 0.302 11 A C -2.507 175.038 177.584 -0.065 0.000 1.048 11 A CA -2.785 49.204 52.037 -0.079 0.000 0.708 11 A CB 2.143 20.986 19.000 -0.261 0.000 1.274 11 A HN -0.534 7.648 8.150 0.054 0.000 0.410 12 P HA 0.036 4.441 4.420 -0.024 0.000 0.271 12 P C 0.828 178.100 177.300 -0.047 0.000 1.233 12 P CA 0.660 63.732 63.100 -0.045 0.000 0.764 12 P CB -0.222 31.454 31.700 -0.040 0.000 0.825 13 G N 5.525 114.313 108.800 -0.020 0.000 2.507 13 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.240 13 G HA3 -0.353 3.601 3.960 -0.011 0.000 0.240 13 G C -0.209 174.692 174.900 0.002 0.000 1.119 13 G CA 0.859 45.954 45.100 -0.008 0.000 0.664 13 G HN 0.487 8.771 8.290 -0.011 0.000 0.516 14 C N 3.111 122.403 119.300 -0.014 0.000 2.587 14 C HA -0.032 4.466 4.460 0.063 0.000 0.282 14 C C 0.798 175.842 174.990 0.090 0.000 1.277 14 C CA 0.325 59.367 59.018 0.039 0.000 1.702 14 C CB 0.312 28.034 27.740 -0.031 0.000 2.113 14 C HN -0.076 7.995 8.230 -0.060 0.122 0.490 15 G N 1.887 110.744 108.800 0.096 0.000 2.385 15 G HA2 -0.452 3.810 3.960 0.160 0.000 0.284 15 G HA3 -0.452 3.553 3.960 0.074 0.000 0.284 15 G C -0.219 174.751 174.900 0.116 0.000 0.899 15 G CA 0.933 46.105 45.100 0.120 0.000 1.204 15 G HN -0.243 8.072 8.290 0.042 0.000 0.486 16 Q N -0.933 118.973 119.800 0.177 0.000 2.407 16 Q HA -0.065 4.217 4.340 -0.097 0.000 0.214 16 Q C -1.108 174.823 176.000 -0.116 0.000 1.043 16 Q CA 0.313 56.078 55.803 -0.062 0.000 0.983 16 Q CB 1.764 30.359 28.738 -0.238 0.000 1.211 16 Q HN -0.318 8.183 8.270 0.385 0.000 0.564 17 R N -0.131 120.103 120.500 -0.444 0.000 2.750 17 R HA 0.903 5.499 4.340 0.067 -0.215 0.281 17 R C -1.308 174.603 176.300 -0.648 0.000 0.972 17 R CA -1.523 54.423 56.100 -0.257 0.000 0.912 17 R CB 2.608 32.842 30.300 -0.111 0.000 1.187 17 R HN 0.073 7.985 8.270 -0.596 0.000 0.464 18 F N 2.644 122.669 119.950 0.126 0.000 2.650 18 F HA 0.404 5.004 4.527 0.122 0.000 0.320 18 F C 0.540 176.478 175.800 0.230 0.000 1.091 18 F CA -1.669 56.420 58.000 0.149 0.000 0.962 18 F CB 3.859 42.932 39.000 0.122 0.000 1.363 18 F HN -0.020 8.531 8.300 0.419 0.000 0.482 19 T N -1.419 113.368 114.554 0.389 0.000 3.014 19 T HA -0.147 4.386 4.350 0.306 0.000 0.263 19 T C -0.527 174.316 174.700 0.238 0.000 1.078 19 T CA 1.157 63.435 62.100 0.298 0.000 1.135 19 T CB 0.478 69.477 68.868 0.218 0.000 0.895 19 T HN 0.525 9.043 8.240 0.463 0.000 0.480 20 N N -0.821 117.780 118.700 -0.164 0.000 2.405 20 N HA 0.169 4.538 4.740 -0.618 0.000 0.285 20 N C -0.328 174.380 175.510 -1.336 0.000 1.262 20 N CA -1.272 51.336 53.050 -0.738 0.000 0.773 20 N CB 2.909 40.983 38.487 -0.689 0.000 1.490 20 N HN -0.604 7.727 8.380 -0.083 0.000 0.486 21 E N 0.545 119.785 120.200 -1.599 0.000 2.285 21 E HA -0.247 3.417 4.350 -1.143 0.000 0.194 21 E C 1.363 177.609 176.600 -0.590 0.000 0.997 21 E CA 2.388 58.126 56.400 -1.104 0.000 0.845 21 E CB 0.083 29.378 29.700 -0.674 0.000 0.782 21 E HN 0.527 8.097 8.360 -1.316 0.000 0.491 22 D N -1.493 118.559 120.400 -0.580 0.000 2.092 22 D HA -0.269 4.216 4.640 -0.258 0.000 0.193 22 D C 1.869 178.005 176.300 -0.272 0.000 0.994 22 D CA 3.752 57.530 54.000 -0.370 0.000 0.828 22 D CB -0.173 40.422 40.800 -0.342 0.000 0.963 22 D HN 0.382 8.305 8.370 -0.686 0.036 0.450 23 H N -2.561 116.309 119.070 -0.334 0.000 2.423 23 H HA -0.135 4.229 4.556 -0.320 0.000 0.297 23 H C 2.267 177.100 175.328 -0.824 0.000 1.075 23 H CA 1.686 57.450 56.048 -0.472 0.000 1.342 23 H CB -0.407 29.148 29.762 -0.346 0.000 1.395 23 H HN -0.293 7.406 8.280 -0.969 0.000 0.530 24 L N -0.105 120.730 121.223 -0.647 0.000 2.093 24 L HA -0.269 3.619 4.340 -0.752 0.000 0.208 24 L C 0.986 177.744 176.870 -0.186 0.000 1.085 24 L CA 2.889 57.447 54.840 -0.471 0.000 0.755 24 L CB -0.553 41.400 42.059 -0.176 0.000 0.904 24 L HN -0.672 7.124 8.230 -0.550 0.104 0.435 25 A N -0.028 122.683 122.820 -0.182 0.000 1.845 25 A HA -0.306 3.983 4.320 -0.052 0.000 0.215 25 A C 1.909 179.464 177.584 -0.049 0.000 1.195 25 A CA 3.323 55.302 52.037 -0.097 0.000 0.616 25 A CB -0.752 18.172 19.000 -0.127 0.000 0.832 25 A HN 0.362 8.150 8.150 -0.256 0.208 0.443 26 V N -4.042 115.831 119.914 -0.069 0.000 2.407 26 V HA -0.507 3.628 4.120 0.026 0.000 0.248 26 V C 1.449 177.540 176.094 -0.004 0.000 1.055 26 V CA 3.897 66.190 62.300 -0.012 0.000 1.049 26 V CB -1.522 30.290 31.823 -0.019 0.000 0.662 26 V HN -0.622 7.503 8.190 -0.108 0.000 0.455 27 H N 1.616 120.577 119.070 -0.182 0.000 2.321 27 H HA -0.287 4.144 4.556 -0.208 0.000 0.300 27 H C 2.409 177.649 175.328 -0.148 0.000 1.087 27 H CA 4.083 60.014 56.048 -0.194 0.000 1.319 27 H CB 0.261 29.866 29.762 -0.261 0.000 1.379 27 H HN -0.421 7.802 8.280 -0.074 0.013 0.501 28 K N -1.086 119.320 120.400 0.009 0.000 2.103 28 K HA -0.277 4.135 4.320 0.153 0.000 0.204 28 K C 2.165 178.774 176.600 0.015 0.000 1.052 28 K CA 3.189 59.515 56.287 0.065 0.000 0.945 28 K CB -0.183 32.386 32.500 0.115 0.000 0.722 28 K HN 0.203 8.386 8.250 0.070 0.109 0.443 29 H N 0.530 119.547 119.070 -0.089 0.000 2.319 29 H HA -0.351 4.168 4.556 -0.062 0.000 0.297 29 H C 1.852 177.108 175.328 -0.120 0.000 1.097 29 H CA 3.877 59.871 56.048 -0.090 0.000 1.285 29 H CB 0.020 29.728 29.762 -0.090 0.000 1.368 29 H HN 0.398 8.635 8.280 0.105 0.106 0.495 30 K N -2.456 117.786 120.400 -0.263 0.000 2.155 30 K HA -0.258 3.825 4.320 -0.396 0.000 0.203 30 K C 1.831 178.279 176.600 -0.254 0.000 1.052 30 K CA 2.924 59.017 56.287 -0.322 0.000 0.948 30 K CB -0.561 31.790 32.500 -0.248 0.000 0.728 30 K HN -0.690 7.458 8.250 -0.171 0.000 0.448 31 H N -0.954 118.016 119.070 -0.166 0.000 2.293 31 H HA -0.200 4.286 4.556 -0.117 0.000 0.300 31 H C 2.634 177.895 175.328 -0.112 0.000 1.082 31 H CA 2.330 58.296 56.048 -0.138 0.000 1.308 31 H CB 0.043 29.710 29.762 -0.158 0.000 1.375 31 H HN -0.680 7.281 8.280 -0.395 0.083 0.495 32 E N -0.757 119.454 120.200 0.019 0.000 2.028 32 E HA -0.212 4.139 4.350 0.002 0.000 0.191 32 E C 1.984 178.533 176.600 -0.086 0.000 0.988 32 E CA 2.258 58.646 56.400 -0.021 0.000 0.799 32 E CB 0.540 30.237 29.700 -0.005 0.000 0.755 32 E HN 0.111 8.482 8.360 0.019 0.000 0.447 33 M N -0.795 118.687 119.600 -0.197 0.000 3.690 33 M HA 0.256 4.636 4.480 -0.167 0.000 0.209 33 M C 0.373 176.542 176.300 -0.219 0.000 1.403 33 M CA -2.468 52.681 55.300 -0.252 0.000 1.621 33 M CB -3.057 29.262 32.600 -0.468 0.000 1.056 33 M HN 0.103 8.129 8.290 -0.263 0.106 0.593 34 T N 2.654 117.137 114.554 -0.118 0.000 2.977 34 T HA -0.249 4.161 4.350 -0.070 -0.102 0.271 34 T C 0.944 175.599 174.700 -0.075 0.000 1.105 34 T CA 3.040 65.097 62.100 -0.072 0.000 1.116 34 T CB -0.133 68.721 68.868 -0.025 0.000 0.878 34 T HN -0.174 7.943 8.240 -0.087 0.071 0.509 35 L N -6.539 114.625 121.223 -0.098 0.000 2.465 35 L HA 0.091 4.402 4.340 -0.049 0.000 0.224 35 L C -0.365 176.428 176.870 -0.128 0.000 1.145 35 L CA 0.066 54.855 54.840 -0.084 0.000 0.834 35 L CB -0.570 41.444 42.059 -0.076 0.000 0.944 35 L HN -0.603 7.507 8.230 -0.110 0.054 0.451 36 K N 0.670 120.929 120.400 -0.236 0.000 2.489 36 K HA -0.286 3.777 4.320 -0.430 0.000 0.278 36 K C -0.314 176.095 176.600 -0.319 0.000 1.000 36 K CA 1.312 57.325 56.287 -0.458 0.000 1.012 36 K CB 0.394 32.468 32.500 -0.710 0.000 0.903 36 K HN -0.611 7.317 8.250 -0.239 0.179 0.485 37 F N -1.415 118.519 119.950 -0.027 0.000 3.040 37 F HA -0.296 4.223 4.527 -0.012 0.000 0.298 37 F C -0.403 175.388 175.800 -0.016 0.000 0.948 37 F CA 0.199 58.188 58.000 -0.018 0.000 1.022 37 F CB -2.034 36.955 39.000 -0.018 0.000 1.023 37 F HN 0.333 8.348 8.300 -0.474 0.000 0.742 38 G N 0.000 108.853 108.800 0.088 0.000 0.000 38 G HA2 0.000 nan 3.960 nan 0.000 0.000 38 G HA3 0.000 3.986 3.960 0.044 0.000 0.000 38 G CA 0.000 45.132 45.100 0.053 0.000 0.000 38 G HN 0.000 8.310 8.290 0.033 0.000 0.000