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 3hs2_1_F DATA FIRST_RESID 2 DATA SEQUENCE QSINFRTARG NLSEVLNNVE AGEEVEITRR GREPAVIVSK ATFEAYKKAA DATA SEQUENCE LDAEF 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.016 176.000 0.027 0.000 1.003 2 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 2 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 3 S N 1.076 116.791 115.700 0.025 0.000 2.584 3 S HA 0.914 5.384 4.470 0.001 0.000 0.273 3 S C -0.388 174.227 174.600 0.026 0.000 1.311 3 S CA -0.080 58.137 58.200 0.028 0.000 1.034 3 S CB 0.607 63.822 63.200 0.026 0.000 0.939 3 S HN 0.549 nan 8.310 nan 0.000 0.513 4 I N 3.689 124.278 120.570 0.031 0.000 2.908 4 I HA 0.411 4.582 4.170 0.001 0.000 0.300 4 I C -0.426 175.719 176.117 0.045 0.000 1.385 4 I CA -1.163 60.155 61.300 0.029 0.000 1.004 4 I CB 2.103 40.115 38.000 0.020 0.000 1.309 4 I HN 1.029 nan 8.210 nan 0.000 0.449 5 N N 1.729 120.457 118.700 0.046 0.000 2.476 5 N HA 0.273 5.014 4.740 0.001 0.000 0.276 5 N C 0.781 176.354 175.510 0.106 0.000 1.204 5 N CA -0.322 52.777 53.050 0.081 0.000 0.974 5 N CB 1.712 40.241 38.487 0.071 0.000 1.204 5 N HN 0.628 nan 8.380 nan 0.000 0.543 6 F N 1.077 121.028 119.950 0.001 0.000 2.102 6 F HA -0.080 4.447 4.527 0.000 0.000 0.298 6 F C 2.987 178.787 175.800 -0.001 0.000 1.105 6 F CA 2.514 60.514 58.000 -0.000 0.000 1.239 6 F CB -0.619 38.381 39.000 -0.000 0.000 0.991 6 F HN 0.723 nan 8.300 nan 0.000 0.474 7 R N -0.017 120.473 120.500 -0.015 0.000 2.091 7 R HA -0.153 4.188 4.340 0.001 0.000 0.238 7 R C 2.125 178.338 176.300 -0.145 0.000 1.136 7 R CA 2.295 58.330 56.100 -0.108 0.000 0.959 7 R CB -2.188 28.117 30.300 0.009 0.000 0.856 7 R HN 0.442 nan 8.270 nan 0.000 0.437 8 T N 0.202 114.707 114.554 -0.082 0.000 2.746 8 T HA 0.016 4.367 4.350 0.001 0.000 0.267 8 T C 2.390 177.024 174.700 -0.110 0.000 1.039 8 T CA 1.539 63.596 62.100 -0.072 0.000 1.142 8 T CB -0.471 68.378 68.868 -0.031 0.000 0.866 8 T HN 0.705 nan 8.240 nan 0.000 0.444 9 A N 1.292 124.026 122.820 -0.144 0.000 1.873 9 A HA -0.090 4.231 4.320 0.001 0.000 0.215 9 A C 2.407 179.854 177.584 -0.230 0.000 1.186 9 A CA 1.674 53.618 52.037 -0.154 0.000 0.616 9 A CB -0.760 18.171 19.000 -0.115 0.000 0.823 9 A HN 0.327 nan 8.150 nan 0.000 0.442 10 R N -0.438 119.811 120.500 -0.417 0.000 2.237 10 R HA -0.012 4.329 4.340 0.001 0.000 0.219 10 R C 1.963 178.132 176.300 -0.218 0.000 1.080 10 R CA 1.398 57.260 56.100 -0.398 0.000 0.995 10 R CB -1.153 28.754 30.300 -0.655 0.000 0.875 10 R HN 0.688 nan 8.270 nan 0.000 0.462 11 G N -1.185 107.510 108.800 -0.176 0.000 2.833 11 G HA2 0.039 3.999 3.960 0.001 0.000 0.210 11 G HA3 0.039 3.999 3.960 0.001 0.000 0.210 11 G C 0.318 175.171 174.900 -0.079 0.000 1.139 11 G CA 0.105 45.140 45.100 -0.108 0.000 0.771 11 G HN 0.583 nan 8.290 nan 0.000 0.535 12 N N -0.021 118.630 118.700 -0.081 0.000 2.588 12 N HA 0.205 4.945 4.740 0.001 0.000 0.298 12 N C 0.799 176.277 175.510 -0.053 0.000 1.718 12 N CA -0.364 52.652 53.050 -0.056 0.000 0.888 12 N CB 1.201 39.661 38.487 -0.045 0.000 1.389 12 N HN 0.036 nan 8.380 nan 0.000 0.491 13 L N 0.720 121.906 121.223 -0.061 0.000 2.083 13 L HA -0.100 4.241 4.340 0.001 0.000 0.209 13 L C 2.174 179.022 176.870 -0.036 0.000 1.083 13 L CA 1.895 56.704 54.840 -0.052 0.000 0.752 13 L CB -0.643 41.382 42.059 -0.056 0.000 0.899 13 L HN 0.403 nan 8.230 nan 0.000 0.433 14 S N -1.703 113.978 115.700 -0.032 0.000 2.382 14 S HA -0.171 4.300 4.470 0.001 0.000 0.228 14 S C 1.789 176.376 174.600 -0.021 0.000 1.027 14 S CA 1.148 59.333 58.200 -0.025 0.000 0.991 14 S CB -0.714 62.473 63.200 -0.022 0.000 0.823 14 S HN 0.527 nan 8.310 nan 0.000 0.469 15 E N 0.786 120.972 120.200 -0.023 0.000 2.107 15 E HA 0.029 4.380 4.350 0.001 0.000 0.191 15 E C 2.345 178.935 176.600 -0.016 0.000 0.982 15 E CA 0.944 57.333 56.400 -0.018 0.000 0.809 15 E CB -1.162 28.527 29.700 -0.019 0.000 0.756 15 E HN 0.568 nan 8.360 nan 0.000 0.459 16 V N 1.128 121.030 119.914 -0.020 0.000 2.343 16 V HA -0.198 3.923 4.120 0.001 0.000 0.247 16 V C 2.425 178.511 176.094 -0.013 0.000 1.051 16 V CA 1.660 63.950 62.300 -0.016 0.000 1.036 16 V CB -0.564 31.247 31.823 -0.021 0.000 0.654 16 V HN 0.363 nan 8.190 nan 0.000 0.451 17 L N 0.151 121.364 121.223 -0.017 0.000 2.131 17 L HA -0.178 4.163 4.340 0.001 0.000 0.210 17 L C 2.433 179.295 176.870 -0.012 0.000 1.092 17 L CA 1.346 56.176 54.840 -0.016 0.000 0.759 17 L CB -0.745 41.303 42.059 -0.019 0.000 0.903 17 L HN 0.397 nan 8.230 nan 0.000 0.435 18 N N 0.143 118.836 118.700 -0.012 0.000 2.084 18 N HA -0.161 4.580 4.740 0.001 0.000 0.190 18 N C 1.607 177.114 175.510 -0.006 0.000 1.030 18 N CA 1.120 54.164 53.050 -0.009 0.000 0.849 18 N CB -0.467 38.014 38.487 -0.009 0.000 1.012 18 N HN 0.325 nan 8.380 nan 0.000 0.423 19 N N 0.626 119.323 118.700 -0.004 0.000 2.120 19 N HA -0.089 4.652 4.740 0.001 0.000 0.188 19 N C 1.833 177.344 175.510 0.002 0.000 1.024 19 N CA 0.676 53.725 53.050 -0.000 0.000 0.852 19 N CB -0.342 38.146 38.487 0.001 0.000 1.003 19 N HN 0.031 nan 8.380 nan 0.000 0.424 20 V N 1.721 121.635 119.914 -0.001 0.000 2.255 20 V HA -0.219 3.902 4.120 0.001 0.000 0.247 20 V C 2.378 178.470 176.094 -0.004 0.000 1.051 20 V CA 1.669 63.968 62.300 -0.001 0.000 1.018 20 V CB -0.534 31.285 31.823 -0.006 0.000 0.641 20 V HN 0.368 nan 8.190 nan 0.000 0.445 21 E N 0.027 120.223 120.200 -0.007 0.000 2.209 21 E HA -0.215 4.136 4.350 0.001 0.000 0.196 21 E C 1.920 178.517 176.600 -0.004 0.000 0.993 21 E CA 1.109 57.504 56.400 -0.007 0.000 0.819 21 E CB -0.188 29.507 29.700 -0.008 0.000 0.745 21 E HN 0.606 nan 8.360 nan 0.000 0.477 22 A N -0.153 122.667 122.820 -0.001 0.000 2.255 22 A HA 0.179 4.500 4.320 0.001 0.000 0.206 22 A C 1.579 179.166 177.584 0.005 0.000 1.193 22 A CA 0.933 52.971 52.037 0.002 0.000 0.794 22 A CB -0.511 18.491 19.000 0.003 0.000 0.794 22 A HN 0.445 nan 8.150 nan 0.000 0.481 23 G N -0.748 108.054 108.800 0.004 0.000 2.141 23 G HA2 -0.256 3.705 3.960 0.001 0.000 0.242 23 G HA3 -0.256 3.705 3.960 0.001 0.000 0.242 23 G C -0.015 174.896 174.900 0.018 0.000 0.982 23 G CA 0.381 45.485 45.100 0.007 0.000 0.662 23 G HN 0.818 nan 8.290 nan 0.000 0.527 24 E N 0.661 120.872 120.200 0.017 0.000 2.301 24 E HA 0.534 4.885 4.350 0.001 0.000 0.275 24 E C 0.030 176.649 176.600 0.032 0.000 1.030 24 E CA -0.512 55.903 56.400 0.026 0.000 0.852 24 E CB 0.431 30.143 29.700 0.020 0.000 1.060 24 E HN 0.413 nan 8.360 nan 0.000 0.401 25 E N 3.064 123.293 120.200 0.048 0.000 2.055 25 E HA 0.236 4.586 4.350 0.001 0.000 0.274 25 E C -1.140 175.490 176.600 0.050 0.000 0.949 25 E CA -0.597 55.840 56.400 0.060 0.000 0.775 25 E CB 1.539 31.296 29.700 0.095 0.000 1.097 25 E HN 0.214 nan 8.360 nan 0.000 0.404 26 V N 3.432 123.370 119.914 0.040 0.000 2.350 26 V HA 0.129 4.250 4.120 0.001 0.000 0.276 26 V C 0.254 176.372 176.094 0.039 0.000 1.028 26 V CA -0.639 61.681 62.300 0.034 0.000 0.860 26 V CB 1.156 32.992 31.823 0.022 0.000 0.990 26 V HN 0.658 nan 8.190 nan 0.000 0.453 27 E N 5.087 125.311 120.200 0.041 0.000 2.229 27 E HA 0.450 4.801 4.350 0.001 0.000 0.283 27 E C -1.016 175.611 176.600 0.046 0.000 1.030 27 E CA -0.430 55.996 56.400 0.045 0.000 0.836 27 E CB 0.910 30.635 29.700 0.043 0.000 1.068 27 E HN 0.629 nan 8.360 nan 0.000 0.401 28 I N 3.742 124.345 120.570 0.055 0.000 2.412 28 I HA 0.244 4.415 4.170 0.001 0.000 0.296 28 I C 0.042 176.209 176.117 0.083 0.000 0.987 28 I CA -0.595 60.751 61.300 0.076 0.000 1.180 28 I CB 1.913 39.971 38.000 0.098 0.000 1.340 28 I HN 0.525 nan 8.210 nan 0.000 0.455 29 T N 3.203 117.816 114.554 0.097 0.000 2.886 29 T HA 0.590 4.940 4.350 0.001 0.000 0.292 29 T C -0.536 174.221 174.700 0.095 0.000 1.012 29 T CA -1.024 61.121 62.100 0.074 0.000 0.982 29 T CB 1.536 70.435 68.868 0.052 0.000 1.018 29 T HN 0.532 nan 8.240 nan 0.000 0.451 30 R N 1.100 121.613 120.500 0.022 0.000 2.445 30 R HA 0.606 4.946 4.340 0.001 0.000 0.308 30 R C 0.031 176.317 176.300 -0.024 0.000 0.961 30 R CA -1.070 55.011 56.100 -0.031 0.000 0.862 30 R CB 1.485 31.656 30.300 -0.214 0.000 1.144 30 R HN 0.565 nan 8.270 nan 0.000 0.447 31 R N 1.182 121.679 120.500 -0.005 0.000 2.484 31 R HA 0.171 4.511 4.340 0.001 0.000 0.293 31 R C 0.848 177.135 176.300 -0.022 0.000 1.023 31 R CA 0.975 57.072 56.100 -0.005 0.000 1.037 31 R CB -0.352 29.952 30.300 0.007 0.000 0.951 31 R HN 1.029 nan 8.270 nan 0.000 0.418 32 G N 3.152 111.940 108.800 -0.019 0.000 2.136 32 G HA2 -0.206 3.754 3.960 0.001 0.000 0.242 32 G HA3 -0.206 3.754 3.960 0.001 0.000 0.242 32 G C 0.049 174.928 174.900 -0.034 0.000 0.989 32 G CA 0.385 45.471 45.100 -0.023 0.000 0.682 32 G HN 0.655 nan 8.290 nan 0.000 0.522 33 R N -0.490 119.988 120.500 -0.038 0.000 2.836 33 R HA 0.689 5.030 4.340 0.001 0.000 0.269 33 R C -0.051 176.232 176.300 -0.029 0.000 1.010 33 R CA -0.065 56.007 56.100 -0.047 0.000 0.930 33 R CB 0.869 31.117 30.300 -0.086 0.000 1.218 33 R HN 0.562 nan 8.270 nan 0.000 0.473 34 E N 2.173 122.358 120.200 -0.025 0.000 2.257 34 E HA 0.338 4.688 4.350 0.001 0.000 0.278 34 E C -2.172 174.426 176.600 -0.004 0.000 1.049 34 E CA -1.687 54.708 56.400 -0.010 0.000 0.876 34 E CB -0.469 29.228 29.700 -0.005 0.000 1.035 34 E HN 0.193 nan 8.360 nan 0.000 0.419 35 P HA 0.442 nan 4.420 nan 0.000 0.268 35 P C -0.789 176.528 177.300 0.027 0.000 1.208 35 P CA 0.123 63.236 63.100 0.021 0.000 0.777 35 P CB 1.261 32.977 31.700 0.027 0.000 0.875 36 A N 1.319 124.161 122.820 0.037 0.000 2.413 36 A HA 0.666 4.986 4.320 0.001 0.000 0.307 36 A C -1.116 176.495 177.584 0.045 0.000 1.087 36 A CA -0.597 51.463 52.037 0.039 0.000 0.750 36 A CB 1.357 20.378 19.000 0.036 0.000 1.296 36 A HN 0.302 nan 8.150 nan 0.000 0.423 37 V N 2.056 121.997 119.914 0.045 0.000 2.495 37 V HA 0.517 4.638 4.120 0.001 0.000 0.298 37 V C -0.341 175.768 176.094 0.025 0.000 1.031 37 V CA -0.365 61.965 62.300 0.050 0.000 0.871 37 V CB 1.468 33.339 31.823 0.080 0.000 0.988 37 V HN 0.803 nan 8.190 nan 0.000 0.432 38 I N 5.023 125.605 120.570 0.020 0.000 2.404 38 I HA 0.837 5.007 4.170 0.001 0.000 0.293 38 I C -0.968 175.152 176.117 0.006 0.000 0.992 38 I CA -0.341 60.955 61.300 -0.006 0.000 1.149 38 I CB 1.574 39.569 38.000 -0.009 0.000 1.315 38 I HN 0.524 nan 8.210 nan 0.000 0.446 39 V N 5.796 125.704 119.914 -0.010 0.000 3.216 39 V HA 0.526 4.647 4.120 0.001 0.000 0.302 39 V C -0.544 175.541 176.094 -0.015 0.000 1.286 39 V CA -0.302 62.004 62.300 0.010 0.000 1.048 39 V CB 2.774 34.634 31.823 0.061 0.000 1.081 39 V HN 0.891 nan 8.190 nan 0.000 0.442 40 S N 2.964 118.656 115.700 -0.013 0.000 2.549 40 S HA 0.175 4.645 4.470 0.001 0.000 0.283 40 S C 0.979 175.576 174.600 -0.005 0.000 1.320 40 S CA 0.517 58.705 58.200 -0.020 0.000 1.058 40 S CB 0.921 64.107 63.200 -0.023 0.000 0.882 40 S HN 0.960 nan 8.310 nan 0.000 0.498 41 K N 2.402 122.798 120.400 -0.007 0.000 2.113 41 K HA -0.202 4.119 4.320 0.001 0.000 0.208 41 K C 2.148 178.787 176.600 0.065 0.000 1.047 41 K CA 1.494 57.800 56.287 0.032 0.000 0.928 41 K CB -0.783 31.720 32.500 0.005 0.000 0.716 41 K HN 0.823 nan 8.250 nan 0.000 0.446 42 A N 0.390 123.215 122.820 0.008 0.000 1.877 42 A HA -0.146 4.174 4.320 0.001 0.000 0.216 42 A C 2.199 179.738 177.584 -0.076 0.000 1.186 42 A CA 2.208 54.234 52.037 -0.018 0.000 0.620 42 A CB -1.063 17.921 19.000 -0.026 0.000 0.822 42 A HN 0.451 nan 8.150 nan 0.000 0.443 43 T N -0.821 113.653 114.554 -0.132 0.000 2.746 43 T HA -0.127 4.224 4.350 0.001 0.000 0.267 43 T C 1.617 176.028 174.700 -0.481 0.000 1.039 43 T CA 1.551 63.432 62.100 -0.365 0.000 1.142 43 T CB -0.404 68.256 68.868 -0.345 0.000 0.866 43 T HN 0.476 nan 8.240 nan 0.000 0.444 44 F N 2.394 122.161 119.950 -0.305 0.000 2.075 44 F HA -0.121 4.407 4.527 0.001 0.000 0.297 44 F C 2.404 178.151 175.800 -0.089 0.000 1.113 44 F CA 1.362 59.262 58.000 -0.167 0.000 1.218 44 F CB -0.196 38.762 39.000 -0.070 0.000 0.984 44 F HN -0.006 nan 8.300 nan 0.000 0.472 45 E N 0.740 120.944 120.200 0.007 0.000 2.085 45 E HA -0.226 4.125 4.350 0.001 0.000 0.194 45 E C 2.428 178.962 176.600 -0.110 0.000 0.994 45 E CA 1.226 57.590 56.400 -0.060 0.000 0.801 45 E CB -0.962 28.763 29.700 0.042 0.000 0.743 45 E HN 0.520 nan 8.360 nan 0.000 0.453 46 A N 0.974 123.731 122.820 -0.105 0.000 1.883 46 A HA -0.202 4.118 4.320 0.001 0.000 0.217 46 A C 2.059 179.685 177.584 0.069 0.000 1.186 46 A CA 1.403 53.415 52.037 -0.042 0.000 0.624 46 A CB -0.794 18.168 19.000 -0.065 0.000 0.822 46 A HN 0.200 nan 8.150 nan 0.000 0.444 47 Y N -0.153 120.081 120.300 -0.111 0.000 2.200 47 Y HA -0.111 4.440 4.550 0.001 0.000 0.290 47 Y C 2.320 178.110 175.900 -0.183 0.000 1.137 47 Y CA 1.059 59.083 58.100 -0.127 0.000 1.163 47 Y CB -0.944 37.444 38.460 -0.121 0.000 0.988 47 Y HN 0.391 nan 8.280 nan 0.000 0.518 48 K N 0.791 121.092 120.400 -0.164 0.000 2.032 48 K HA -0.237 4.084 4.320 0.001 0.000 0.209 48 K C 2.502 179.048 176.600 -0.089 0.000 1.048 48 K CA 2.323 58.466 56.287 -0.240 0.000 0.927 48 K CB -0.057 32.164 32.500 -0.464 0.000 0.712 48 K HN 0.221 nan 8.250 nan 0.000 0.441 49 K N 0.268 120.634 120.400 -0.057 0.000 2.057 49 K HA 0.004 4.324 4.320 0.001 0.000 0.206 49 K C 2.109 178.716 176.600 0.013 0.000 1.050 49 K CA 1.529 57.806 56.287 -0.015 0.000 0.935 49 K CB -1.112 31.382 32.500 -0.009 0.000 0.715 49 K HN 0.423 nan 8.250 nan 0.000 0.439 50 A N 1.007 123.841 122.820 0.023 0.000 1.930 50 A HA 0.283 4.604 4.320 0.001 0.000 0.217 50 A C 2.781 180.375 177.584 0.016 0.000 1.175 50 A CA 1.945 53.997 52.037 0.026 0.000 0.627 50 A CB -0.770 18.252 19.000 0.036 0.000 0.815 50 A HN 0.858 nan 8.150 nan 0.000 0.443 51 A N -0.221 122.604 122.820 0.008 0.000 1.902 51 A HA -0.045 4.276 4.320 0.001 0.000 0.217 51 A C 2.167 179.785 177.584 0.056 0.000 1.181 51 A CA 1.498 53.541 52.037 0.009 0.000 0.623 51 A CB -0.602 18.395 19.000 -0.005 0.000 0.818 51 A HN 0.463 nan 8.150 nan 0.000 0.443 52 L N -0.430 120.844 121.223 0.084 0.000 2.046 52 L HA -0.199 4.142 4.340 0.001 0.000 0.208 52 L C 2.015 179.019 176.870 0.223 0.000 1.077 52 L CA 1.459 56.416 54.840 0.195 0.000 0.747 52 L CB -0.607 41.511 42.059 0.098 0.000 0.896 52 L HN 0.302 nan 8.230 nan 0.000 0.432 53 D N 0.043 120.510 120.400 0.111 0.000 2.178 53 D HA -0.157 4.483 4.640 0.001 0.000 0.201 53 D C 2.194 178.534 176.300 0.068 0.000 0.980 53 D CA 1.333 55.387 54.000 0.090 0.000 0.842 53 D CB -0.083 40.746 40.800 0.048 0.000 0.948 53 D HN 0.337 nan 8.370 nan 0.000 0.472 54 A N 0.867 123.711 122.820 0.040 0.000 1.858 54 A HA -0.173 4.147 4.320 0.001 0.000 0.216 54 A C 2.343 179.902 177.584 -0.042 0.000 1.190 54 A CA 2.706 54.741 52.037 -0.003 0.000 0.617 54 A CB -0.964 18.025 19.000 -0.018 0.000 0.827 54 A HN 0.316 nan 8.150 nan 0.000 0.443 55 E N -1.000 119.156 120.200 -0.073 0.000 2.122 55 E HA 0.297 4.648 4.350 0.001 0.000 0.190 55 E C 0.750 177.063 176.600 -0.479 0.000 0.977 55 E CA 0.754 56.969 56.400 -0.307 0.000 0.820 55 E CB -0.391 29.032 29.700 -0.462 0.000 0.770 55 E HN 0.638 nan 8.360 nan 0.000 0.462 56 F N 0.000 119.945 119.950 -0.008 0.000 2.286 56 F HA 0.000 4.528 4.527 0.001 0.000 0.279 56 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 56 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 56 F HN 0.000 nan 8.300 nan 0.000 0.574