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 2hir_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVYTDcTESG QNLcLcEGSN VcGQGNKcIL GSDGEKNQcV TGEGTPKPQ 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 V HA 0.000 4.049 4.120 -0.118 0.000 0.244 1 V C 0.000 176.000 176.094 -0.157 0.000 1.182 1 V CA 0.000 62.226 62.300 -0.123 0.000 1.235 1 V CB 0.000 31.728 31.823 -0.159 0.000 1.184 2 V N 5.558 125.341 119.914 -0.218 0.000 3.103 2 V HA 0.208 4.288 4.120 -0.068 0.000 0.318 2 V C -1.540 174.328 176.094 -0.377 0.000 1.114 2 V CA -0.766 61.430 62.300 -0.173 0.000 1.020 2 V CB 1.396 33.176 31.823 -0.073 0.000 1.085 2 V HN 0.400 8.460 8.190 -0.216 0.000 0.446 3 Y N 1.940 122.240 120.300 -0.000 0.000 2.502 3 Y HA 0.213 4.763 4.550 -0.000 0.000 0.106 3 Y C 0.227 176.127 175.900 -0.000 0.000 0.968 3 Y CA 0.055 58.156 58.100 -0.000 0.000 1.766 3 Y CB 1.100 39.560 38.460 -0.000 0.000 1.112 3 Y HN 0.020 8.366 8.280 0.111 0.000 0.272 4 T N -2.835 111.849 114.554 0.216 0.000 2.631 4 T HA -0.010 4.387 4.350 0.078 0.000 0.294 4 T C -2.559 172.189 174.700 0.080 0.000 1.881 4 T CA -0.788 61.375 62.100 0.105 0.000 0.964 4 T CB 0.546 69.461 68.868 0.078 0.000 1.962 4 T HN -0.362 8.061 8.240 0.305 0.000 0.496 5 D N 1.142 121.571 120.400 0.049 0.000 2.351 5 D HA 0.026 4.683 4.640 0.028 0.000 0.251 5 D C 0.035 176.348 176.300 0.022 0.000 1.137 5 D CA 0.499 54.517 54.000 0.030 0.000 0.879 5 D CB -0.347 40.465 40.800 0.021 0.000 1.181 5 D HN -0.027 8.369 8.370 0.043 0.000 0.448 6 c N 1.741 120.347 118.600 0.009 0.000 2.893 6 c HA -0.319 4.317 4.570 -0.004 -0.068 0.388 6 c C 0.818 174.910 174.090 0.004 0.000 1.244 6 c CA 1.563 57.892 56.329 -0.002 0.000 1.923 6 c CB -0.163 42.339 42.510 -0.013 0.000 2.654 6 c HN 0.325 8.558 8.230 0.005 0.000 0.717 7 T N 0.724 115.279 114.554 0.001 0.000 3.328 7 T HA 0.093 4.445 4.350 0.003 0.000 0.305 7 T C -1.720 172.979 174.700 -0.001 0.000 0.939 7 T CA 0.484 62.585 62.100 0.002 0.000 0.950 7 T CB 0.715 69.587 68.868 0.007 0.000 1.182 7 T HN 0.016 8.508 8.240 -0.004 -0.254 0.545 8 E N 1.180 121.377 120.200 -0.006 0.000 2.597 8 E HA 0.089 4.435 4.350 -0.006 0.000 0.310 8 E C -2.082 174.510 176.600 -0.013 0.000 0.970 8 E CA -0.370 56.025 56.400 -0.008 0.000 0.819 8 E CB 1.677 31.373 29.700 -0.006 0.000 1.267 8 E HN -0.818 7.618 8.360 -0.008 -0.081 0.411 9 S N 5.581 121.274 115.700 -0.012 0.000 2.549 9 S HA -0.386 4.118 4.470 -0.016 -0.044 0.278 9 S C 1.156 175.746 174.600 -0.018 0.000 1.344 9 S CA 1.891 60.083 58.200 -0.015 0.000 1.025 9 S CB -0.176 63.017 63.200 -0.011 0.000 0.851 9 S HN 0.444 8.749 8.310 -0.009 0.000 0.530 10 G N 1.715 110.502 108.800 -0.022 0.000 2.284 10 G HA2 -0.496 3.497 3.960 -0.023 0.000 0.230 10 G HA3 -0.496 3.452 3.960 -0.021 0.000 0.230 10 G C -0.516 174.363 174.900 -0.035 0.000 1.021 10 G CA 0.081 45.166 45.100 -0.024 0.000 0.619 10 G HN 0.787 8.937 8.290 -0.021 0.127 0.510 11 Q N 1.825 121.601 119.800 -0.041 0.000 2.722 11 Q HA -0.091 4.373 4.340 -0.061 -0.160 0.214 11 Q C -0.084 175.867 176.000 -0.082 0.000 1.109 11 Q CA 1.169 56.935 55.803 -0.063 0.000 1.066 11 Q CB 0.931 29.630 28.738 -0.065 0.000 1.290 11 Q HN -0.709 7.451 8.270 -0.034 0.089 0.620 12 N N -3.940 114.684 118.700 -0.127 0.000 2.228 12 N HA 0.166 4.843 4.740 -0.104 0.000 0.237 12 N C -1.378 174.000 175.510 -0.220 0.000 1.382 12 N CA 0.448 53.418 53.050 -0.133 0.000 0.787 12 N CB 1.441 39.871 38.487 -0.095 0.000 1.320 12 N HN 0.020 8.306 8.380 -0.158 0.000 0.507 13 L N -4.157 116.844 121.223 -0.370 0.000 3.333 13 L HA 0.303 4.387 4.340 -0.427 0.000 0.299 13 L C -0.981 175.545 176.870 -0.573 0.000 1.256 13 L CA -0.426 54.001 54.840 -0.688 0.000 1.037 13 L CB -0.636 40.479 42.059 -1.574 0.000 1.423 13 L HN -0.357 7.674 8.230 -0.332 0.000 0.605 14 c N -1.228 117.217 118.600 -0.258 0.000 2.484 14 c HA 0.538 5.197 4.570 -0.004 -0.092 0.409 14 c C -0.073 174.002 174.090 -0.025 0.000 1.434 14 c CA -3.852 52.429 56.329 -0.079 0.000 1.913 14 c CB 2.832 45.310 42.510 -0.052 0.000 2.028 14 c HN -0.464 7.563 8.230 -0.222 0.070 0.516 15 L N 0.887 122.117 121.223 0.012 0.000 2.376 15 L HA 0.125 4.582 4.340 0.018 -0.106 0.250 15 L C 0.237 177.106 176.870 -0.000 0.000 1.335 15 L CA -0.069 54.780 54.840 0.015 0.000 1.214 15 L CB -3.081 38.993 42.059 0.025 0.000 1.395 15 L HN -0.068 8.176 8.230 0.023 0.000 0.424 16 c N 4.177 122.770 118.600 -0.012 0.000 3.937 16 c HA -0.030 4.684 4.570 -0.016 -0.153 0.293 16 c C 0.092 174.177 174.090 -0.009 0.000 1.297 16 c CA -0.184 56.136 56.329 -0.016 0.000 1.770 16 c CB 0.912 43.406 42.510 -0.028 0.000 2.159 16 c HN 0.507 8.681 8.230 -0.016 0.047 0.490 17 E N 1.514 121.709 120.200 -0.008 0.000 2.220 17 E HA -0.192 4.155 4.350 -0.005 0.000 0.272 17 E C 0.494 177.094 176.600 0.000 0.000 1.099 17 E CA 0.357 56.754 56.400 -0.004 0.000 0.907 17 E CB 0.024 29.721 29.700 -0.005 0.000 1.022 17 E HN -0.398 7.954 8.360 -0.012 0.000 0.428 18 G N 5.883 114.683 108.800 0.001 0.000 2.575 18 G HA2 -0.368 3.594 3.960 0.004 0.000 0.267 18 G HA3 -0.368 3.595 3.960 0.004 0.000 0.267 18 G C -0.940 173.965 174.900 0.007 0.000 1.264 18 G CA 0.264 45.367 45.100 0.004 0.000 0.935 18 G HN -0.121 8.169 8.290 -0.000 0.000 0.568 19 S N 2.963 118.669 115.700 0.010 0.000 2.650 19 S HA -0.154 4.326 4.470 0.015 0.000 0.219 19 S C -0.085 174.526 174.600 0.020 0.000 0.960 19 S CA 0.667 58.876 58.200 0.015 0.000 0.925 19 S CB 0.197 63.406 63.200 0.014 0.000 0.775 19 S HN 0.111 8.427 8.310 0.009 0.000 0.525 20 N N 1.986 120.695 118.700 0.016 0.000 2.524 20 N HA -0.007 4.748 4.740 0.025 0.000 0.283 20 N C -1.317 174.205 175.510 0.019 0.000 1.142 20 N CA 0.128 53.190 53.050 0.019 0.000 0.984 20 N CB 1.657 40.151 38.487 0.013 0.000 1.155 20 N HN -0.754 7.493 8.380 0.011 0.140 0.467 21 V N 1.967 121.898 119.914 0.030 0.000 2.649 21 V HA 0.115 4.398 4.120 0.011 -0.156 0.292 21 V C 0.782 176.872 176.094 -0.007 0.000 1.055 21 V CA 0.589 62.901 62.300 0.021 0.000 1.023 21 V CB 0.606 32.469 31.823 0.068 0.000 0.992 21 V HN -0.023 8.190 8.190 0.038 0.000 0.480 22 c N 7.169 125.745 118.600 -0.039 0.000 1.672 22 c HA 0.077 4.631 4.570 -0.027 0.000 0.237 22 c C 0.209 174.272 174.090 -0.046 0.000 3.025 22 c CA -0.171 56.132 56.329 -0.043 0.000 1.762 22 c CB 0.450 42.924 42.510 -0.060 0.000 1.989 22 c HN 0.097 8.292 8.230 -0.057 0.000 0.379 23 G N -0.574 108.194 108.800 -0.053 0.000 3.598 23 G HA2 0.140 4.249 3.960 -0.070 0.000 0.320 23 G HA3 0.140 4.076 3.960 -0.039 0.000 0.320 23 G C -1.515 173.356 174.900 -0.049 0.000 1.560 23 G CA -0.573 44.501 45.100 -0.043 0.000 0.904 23 G HN -0.102 8.155 8.290 -0.056 0.000 0.489 24 Q N 5.566 125.322 119.800 -0.073 0.000 3.405 24 Q HA -0.444 3.844 4.340 -0.087 0.000 0.402 24 Q C 0.480 176.460 176.000 -0.033 0.000 1.085 24 Q CA 2.211 57.976 55.803 -0.063 0.000 1.182 24 Q CB 0.370 29.083 28.738 -0.041 0.000 1.168 24 Q HN -0.176 8.032 8.270 -0.103 0.000 0.513 25 G N 3.890 112.671 108.800 -0.032 0.000 2.213 25 G HA2 -0.393 3.557 3.960 -0.017 0.000 0.226 25 G HA3 -0.393 3.559 3.960 -0.014 0.000 0.226 25 G C -1.225 173.662 174.900 -0.023 0.000 0.992 25 G CA -0.218 44.870 45.100 -0.020 0.000 0.632 25 G HN 0.523 8.789 8.290 -0.041 0.000 0.511 26 N N -0.426 118.256 118.700 -0.031 0.000 2.879 26 N HA 0.259 5.095 4.740 -0.022 -0.110 0.329 26 N C -2.147 173.342 175.510 -0.035 0.000 1.337 26 N CA -1.256 51.777 53.050 -0.029 0.000 0.844 26 N CB 3.073 41.542 38.487 -0.030 0.000 1.236 26 N HN -0.359 7.813 8.380 -0.040 0.184 0.601 27 K N -1.978 118.403 120.400 -0.031 0.000 2.513 27 K HA 0.458 5.222 4.320 -0.040 -0.468 0.251 27 K C -2.122 174.459 176.600 -0.031 0.000 0.939 27 K CA -1.185 55.082 56.287 -0.032 0.000 0.793 27 K CB 2.975 35.460 32.500 -0.024 0.000 1.241 27 K HN -0.510 7.573 8.250 -0.027 0.151 0.431 28 c N 4.073 122.651 118.600 -0.036 0.000 2.325 28 c HA 0.648 5.320 4.570 -0.026 -0.118 0.370 28 c C -1.688 172.387 174.090 -0.024 0.000 1.217 28 c CA -2.570 53.741 56.329 -0.030 0.000 2.254 28 c CB 2.402 44.889 42.510 -0.037 0.000 2.282 28 c HN 0.878 8.883 8.230 -0.042 0.201 0.564 29 I N 2.740 123.299 120.570 -0.019 0.000 2.571 29 I HA 0.243 4.475 4.170 -0.015 -0.072 0.286 29 I C -2.003 174.107 176.117 -0.012 0.000 1.134 29 I CA -0.829 60.462 61.300 -0.015 0.000 1.052 29 I CB 3.117 41.109 38.000 -0.012 0.000 1.237 29 I HN 0.972 9.060 8.210 -0.018 0.111 0.435 30 L N 6.492 127.708 121.223 -0.011 0.000 2.276 30 L HA 0.151 4.636 4.340 -0.008 -0.150 0.286 30 L C 0.657 177.524 176.870 -0.006 0.000 1.061 30 L CA -0.433 54.402 54.840 -0.008 0.000 0.807 30 L CB 0.585 42.640 42.059 -0.007 0.000 1.177 30 L HN 0.337 8.560 8.230 -0.012 0.000 0.429 31 G N 3.571 112.368 108.800 -0.005 0.000 2.815 31 G HA2 -0.310 3.608 3.960 -0.004 0.000 0.234 31 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.234 31 G C -0.991 173.906 174.900 -0.005 0.000 0.971 31 G CA 0.025 45.123 45.100 -0.004 0.000 1.124 31 G HN -0.048 8.131 8.290 -0.005 0.107 0.435 32 S N 4.680 120.377 115.700 -0.004 0.000 2.252 32 S HA 0.153 4.620 4.470 -0.005 0.000 0.187 32 S C -0.325 174.273 174.600 -0.004 0.000 1.587 32 S CA -0.690 57.507 58.200 -0.005 0.000 1.215 32 S CB 0.474 63.670 63.200 -0.005 0.000 1.085 32 S HN -0.114 8.143 8.310 -0.004 0.050 0.466 33 D N 6.107 126.505 120.400 -0.003 0.000 2.708 33 D HA -0.276 4.362 4.640 -0.002 0.000 0.236 33 D C -0.102 176.196 176.300 -0.002 0.000 1.146 33 D CA 1.004 55.002 54.000 -0.003 0.000 0.662 33 D CB -1.097 39.701 40.800 -0.003 0.000 1.059 33 D HN 0.490 8.858 8.370 -0.003 0.000 0.428 34 G N -6.263 102.536 108.800 -0.002 0.000 2.253 34 G HA2 -0.389 3.569 3.960 -0.002 0.000 0.209 34 G HA3 -0.389 3.569 3.960 -0.002 0.000 0.209 34 G C -0.498 174.401 174.900 -0.002 0.000 0.997 34 G CA -0.245 44.854 45.100 -0.002 0.000 0.640 34 G HN -0.141 8.151 8.290 -0.003 -0.003 0.496 35 E N 2.150 122.349 120.200 -0.003 0.000 1.993 35 E HA 0.150 4.499 4.350 -0.003 0.000 0.271 35 E C 0.091 176.688 176.600 -0.004 0.000 1.008 35 E CA -1.378 55.020 56.400 -0.003 0.000 0.814 35 E CB -1.096 28.602 29.700 -0.004 0.000 1.098 35 E HN -0.506 7.770 8.360 -0.003 0.082 0.407 36 K N 3.226 123.624 120.400 -0.003 0.000 2.585 36 K HA -0.299 4.094 4.320 -0.003 -0.075 0.194 36 K C -0.566 176.031 176.600 -0.004 0.000 1.037 36 K CA 1.063 57.348 56.287 -0.003 0.000 0.964 36 K CB -0.103 32.396 32.500 -0.002 0.000 0.787 36 K HN 0.003 8.251 8.250 -0.003 0.000 0.488 37 N N -2.603 116.094 118.700 -0.005 0.000 4.389 37 N HA -0.019 4.869 4.740 -0.009 -0.153 0.182 37 N C -2.445 173.061 175.510 -0.008 0.000 1.101 37 N CA 0.307 53.353 53.050 -0.007 0.000 1.036 37 N CB 1.451 39.935 38.487 -0.006 0.000 1.596 37 N HN -0.573 7.646 8.380 -0.005 0.158 0.880 38 Q N 3.505 123.299 119.800 -0.010 0.000 2.458 38 Q HA 0.418 4.753 4.340 -0.008 0.000 0.282 38 Q C -2.411 173.581 176.000 -0.014 0.000 1.106 38 Q CA -1.781 54.016 55.803 -0.010 0.000 0.814 38 Q CB 4.916 33.648 28.738 -0.009 0.000 1.425 38 Q HN 0.638 8.778 8.270 -0.011 0.124 0.437 39 c N 3.696 122.288 118.600 -0.013 0.000 2.955 39 c HA 0.499 5.056 4.570 -0.022 0.000 0.262 39 c C -1.222 172.858 174.090 -0.016 0.000 1.279 39 c CA -0.793 55.525 56.329 -0.017 0.000 1.615 39 c CB -1.383 41.117 42.510 -0.016 0.000 1.755 39 c HN 0.513 8.736 8.230 -0.011 0.000 0.452 40 V N 5.576 125.480 119.914 -0.016 0.000 2.333 40 V HA 0.168 4.280 4.120 -0.012 0.000 0.274 40 V C -0.430 175.655 176.094 -0.016 0.000 1.028 40 V CA -1.204 61.088 62.300 -0.014 0.000 0.851 40 V CB 2.102 33.918 31.823 -0.012 0.000 1.000 40 V HN 0.028 8.207 8.190 -0.017 0.000 0.456 41 T N 8.999 123.544 114.554 -0.015 0.000 2.816 41 T HA -0.415 4.057 4.350 -0.018 -0.132 0.342 41 T C 0.098 174.789 174.700 -0.015 0.000 1.066 41 T CA 2.087 64.178 62.100 -0.015 0.000 1.130 41 T CB 0.534 69.395 68.868 -0.011 0.000 1.074 41 T HN 0.249 8.481 8.240 -0.013 0.000 0.525 42 G N 3.203 111.994 108.800 -0.015 0.000 2.317 42 G HA2 -0.180 3.773 3.960 -0.011 0.000 0.445 42 G HA3 -0.180 3.772 3.960 -0.014 0.000 0.445 42 G C -2.924 171.966 174.900 -0.016 0.000 1.486 42 G CA -0.709 44.382 45.100 -0.014 0.000 0.991 42 G HN -0.564 7.716 8.290 -0.016 0.000 0.660 43 E N 0.645 120.837 120.200 -0.014 0.000 2.029 43 E HA -0.096 4.244 4.350 -0.017 0.000 0.276 43 E C -0.640 175.949 176.600 -0.017 0.000 1.163 43 E CA 0.231 56.622 56.400 -0.015 0.000 0.909 43 E CB -0.307 29.386 29.700 -0.011 0.000 1.046 43 E HN 0.206 8.559 8.360 -0.012 0.000 0.406 44 G N 4.533 113.319 108.800 -0.023 0.000 2.766 44 G HA2 0.278 4.226 3.960 -0.020 0.000 0.206 44 G HA3 0.278 4.597 3.960 -0.031 -0.377 0.206 44 G C -1.167 173.718 174.900 -0.025 0.000 2.072 44 G CA -0.037 45.048 45.100 -0.025 0.000 0.798 44 G HN -0.116 8.158 8.290 -0.027 0.000 0.703 45 T N 0.534 115.067 114.554 -0.034 0.000 3.159 45 T HA 0.279 4.616 4.350 -0.023 0.000 0.343 45 T C -2.549 172.123 174.700 -0.047 0.000 1.364 45 T CA -1.569 60.513 62.100 -0.030 0.000 1.102 45 T CB 2.158 71.013 68.868 -0.023 0.000 1.263 45 T HN -0.588 7.846 8.240 -0.044 -0.221 0.477 46 P HA -0.017 4.344 4.420 -0.098 0.000 0.266 46 P C -1.600 175.683 177.300 -0.029 0.000 1.419 46 P CA -0.700 62.372 63.100 -0.046 0.000 1.112 46 P CB -0.370 31.330 31.700 -0.000 0.000 1.438 47 K N 4.632 124.990 120.400 -0.071 0.000 2.281 47 K HA -0.310 4.000 4.320 -0.017 0.000 0.255 47 K C -1.029 175.600 176.600 0.048 0.000 1.300 47 K CA -0.416 55.857 56.287 -0.023 0.000 1.289 47 K CB -0.382 32.085 32.500 -0.054 0.000 0.778 47 K HN -0.263 7.910 8.250 -0.128 0.000 0.500 48 P HA 0.069 4.532 4.420 0.071 0.000 0.275 48 P C -0.821 176.516 177.300 0.062 0.000 1.270 48 P CA -0.545 62.588 63.100 0.055 0.000 0.791 48 P CB 0.571 32.290 31.700 0.032 0.000 1.089 49 Q N 0.000 119.831 119.800 0.052 0.000 2.315 49 Q HA 0.000 4.373 4.340 0.055 0.000 0.214 49 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 49 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 49 Q HN 0.000 8.298 8.270 0.046 0.000 0.481