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 1qtg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGMSKMPQF LNRWPREVLD LVRKVAEENG RSVNSEIYQR VMESFKKEGR DATA SEQUENCE IGA 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 4.472 4.480 -0.013 0.000 0.227 1 M C 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 K N 2.477 122.872 120.400 -0.009 0.000 2.588 2 K HA -0.161 4.155 4.320 -0.006 0.000 0.196 2 K C -0.610 175.987 176.600 -0.006 0.000 1.044 2 K CA 1.719 58.002 56.287 -0.007 0.000 0.934 2 K CB -0.850 31.645 32.500 -0.007 0.000 0.773 2 K HN 0.025 8.270 8.250 -0.010 0.000 0.489 3 G N -4.680 104.117 108.800 -0.006 0.000 2.660 3 G HA2 -0.078 3.880 3.960 -0.004 0.000 0.290 3 G HA3 -0.078 3.879 3.960 -0.004 0.000 0.290 3 G C -1.161 173.736 174.900 -0.005 0.000 1.432 3 G CA -0.782 44.315 45.100 -0.005 0.000 0.807 3 G HN -0.660 7.555 8.290 -0.007 0.071 0.485 4 M N -1.666 117.932 119.600 -0.004 0.000 2.114 4 M HA -0.456 4.023 4.480 -0.002 0.000 0.194 4 M C -0.309 175.987 176.300 -0.006 0.000 0.231 4 M CA 0.848 56.146 55.300 -0.003 0.000 0.370 4 M CB -1.486 31.112 32.600 -0.003 0.000 0.976 4 M HN 0.336 8.625 8.290 -0.002 0.000 0.948 5 S N -1.574 114.122 115.700 -0.007 0.000 3.902 5 S HA -0.235 4.204 4.470 -0.013 0.023 0.176 5 S C -0.425 174.169 174.600 -0.010 0.000 1.153 5 S CA 1.514 59.707 58.200 -0.010 0.000 0.954 5 S CB -1.775 61.419 63.200 -0.010 0.000 1.530 5 S HN 0.198 8.428 8.310 -0.006 0.077 0.445 6 K N 0.395 120.789 120.400 -0.010 0.000 2.889 6 K HA 0.066 4.378 4.320 -0.012 0.000 0.271 6 K C -0.917 175.675 176.600 -0.014 0.000 2.413 6 K CA -0.321 55.960 56.287 -0.010 0.000 1.326 6 K CB -0.030 32.470 32.500 -0.001 0.000 2.681 6 K HN 0.148 8.318 8.250 -0.010 0.074 0.360 7 M N 4.288 123.882 119.600 -0.009 0.000 3.155 7 M HA -0.137 4.333 4.480 -0.016 0.000 0.376 7 M C -1.919 174.367 176.300 -0.024 0.000 1.802 7 M CA -0.735 54.557 55.300 -0.014 0.000 1.414 7 M CB -0.203 32.394 32.600 -0.006 0.000 1.942 7 M HN -0.210 8.078 8.290 -0.003 0.000 0.479 8 P HA 0.218 4.625 4.420 -0.022 0.000 0.274 8 P C -0.212 177.076 177.300 -0.019 0.000 1.237 8 P CA -0.871 62.213 63.100 -0.027 0.000 0.793 8 P CB 1.136 32.813 31.700 -0.037 0.000 0.977 9 Q N -0.426 119.377 119.800 0.005 0.000 2.557 9 Q HA -0.170 4.160 4.340 -0.018 0.000 0.217 9 Q C -0.008 176.006 176.000 0.022 0.000 0.978 9 Q CA 1.893 57.700 55.803 0.006 0.000 0.950 9 Q CB -0.532 28.218 28.738 0.020 0.000 0.991 9 Q HN 0.506 8.780 8.270 0.007 0.000 0.533 10 F N -1.345 118.495 119.950 -0.183 0.000 2.453 10 F HA -0.015 4.402 4.527 -0.182 0.000 0.284 10 F C 0.450 175.975 175.800 -0.459 0.000 1.065 10 F CA 1.649 59.493 58.000 -0.259 0.000 1.411 10 F CB 0.566 39.406 39.000 -0.267 0.000 1.131 10 F HN -0.368 7.840 8.300 0.075 0.137 0.582 11 L N -0.604 120.370 121.223 -0.414 0.000 2.465 11 L HA -0.324 3.046 4.340 -1.618 0.000 0.224 11 L C 1.714 178.398 176.870 -0.310 0.000 1.145 11 L CA 1.854 56.260 54.840 -0.723 0.000 0.834 11 L CB -0.890 40.919 42.059 -0.417 0.000 0.944 11 L HN -0.511 7.604 8.230 -0.191 0.000 0.451 12 N N -0.878 117.708 118.700 -0.190 0.000 2.314 12 N HA -0.335 4.384 4.740 -0.034 0.000 0.191 12 N C 0.601 176.092 175.510 -0.031 0.000 1.007 12 N CA 2.714 55.718 53.050 -0.075 0.000 0.883 12 N CB -0.325 38.119 38.487 -0.071 0.000 0.969 12 N HN -0.540 7.676 8.380 -0.191 0.050 0.441 13 R N -3.959 116.502 120.500 -0.065 0.000 2.310 13 R HA -0.026 4.343 4.340 0.048 0.000 0.202 13 R C 0.077 176.578 176.300 0.335 0.000 0.933 13 R CA 0.224 56.370 56.100 0.077 0.000 1.054 13 R CB 0.594 30.898 30.300 0.007 0.000 0.985 13 R HN -0.859 7.227 8.270 -0.223 0.050 0.489 14 W N 0.243 121.507 121.300 -0.059 0.000 2.448 14 W HA 0.272 4.910 4.660 -0.037 0.000 0.339 14 W C -1.741 174.766 176.519 -0.019 0.000 1.124 14 W CA -2.984 54.341 57.345 -0.033 0.000 1.262 14 W CB -0.896 28.556 29.460 -0.015 0.000 1.251 14 W HN 0.277 8.361 8.180 0.220 0.228 0.597 15 P HA 0.146 4.611 4.420 0.076 0.000 0.276 15 P C 0.521 177.881 177.300 0.099 0.000 1.230 15 P CA -0.931 62.220 63.100 0.085 0.000 0.776 15 P CB 1.618 33.331 31.700 0.022 0.000 0.888 16 R N 4.112 124.657 120.500 0.075 0.000 2.204 16 R HA -0.521 3.867 4.340 0.081 0.000 0.253 16 R C 1.778 178.116 176.300 0.062 0.000 1.172 16 R CA 3.855 59.996 56.100 0.068 0.000 0.994 16 R CB -0.294 30.033 30.300 0.044 0.000 0.874 16 R HN 0.624 8.930 8.270 0.061 0.000 0.462 17 E N -2.910 117.317 120.200 0.045 0.000 2.058 17 E HA -0.329 4.037 4.350 0.026 0.000 0.194 17 E C 2.195 178.820 176.600 0.041 0.000 0.997 17 E CA 3.767 60.184 56.400 0.029 0.000 0.801 17 E CB -0.411 29.292 29.700 0.006 0.000 0.746 17 E HN 0.230 8.576 8.360 0.038 0.038 0.450 18 V N -0.838 119.110 119.914 0.057 0.000 2.232 18 V HA -0.456 3.690 4.120 0.043 0.000 0.239 18 V C 1.742 177.937 176.094 0.169 0.000 1.040 18 V CA 3.221 65.574 62.300 0.088 0.000 0.996 18 V CB -0.267 31.592 31.823 0.059 0.000 0.638 18 V HN -0.043 8.094 8.190 0.055 0.086 0.453 19 L N -0.172 121.201 121.223 0.250 0.000 2.113 19 L HA -0.616 3.867 4.340 0.238 0.000 0.237 19 L C 2.028 178.971 176.870 0.122 0.000 1.113 19 L CA 3.828 58.788 54.840 0.199 0.000 0.837 19 L CB -0.880 41.270 42.059 0.151 0.000 0.929 19 L HN -0.349 8.067 8.230 0.309 0.000 0.449 20 D N -1.748 118.706 120.400 0.090 0.000 2.149 20 D HA -0.361 4.311 4.640 0.052 0.000 0.194 20 D C 3.058 179.394 176.300 0.060 0.000 1.001 20 D CA 3.332 57.368 54.000 0.061 0.000 0.849 20 D CB -0.357 40.472 40.800 0.047 0.000 0.939 20 D HN -0.586 7.849 8.370 0.091 -0.011 0.449 21 L N -0.569 120.694 121.223 0.068 0.000 2.056 21 L HA -0.398 3.968 4.340 0.043 0.000 0.207 21 L C 1.643 178.556 176.870 0.072 0.000 1.078 21 L CA 3.317 58.192 54.840 0.058 0.000 0.749 21 L CB 0.046 42.137 42.059 0.052 0.000 0.901 21 L HN 0.396 8.557 8.230 0.075 0.115 0.433 22 V N -0.206 119.771 119.914 0.106 0.000 2.244 22 V HA -0.634 3.546 4.120 0.101 0.000 0.244 22 V C 1.808 177.945 176.094 0.071 0.000 1.042 22 V CA 4.668 67.033 62.300 0.109 0.000 1.006 22 V CB -0.239 31.686 31.823 0.170 0.000 0.641 22 V HN -0.484 7.700 8.190 0.132 0.085 0.446 23 R N -2.687 117.851 120.500 0.064 0.000 2.170 23 R HA -0.436 3.924 4.340 0.033 0.000 0.242 23 R C 2.289 178.609 176.300 0.034 0.000 1.145 23 R CA 3.672 59.797 56.100 0.041 0.000 0.984 23 R CB -0.439 29.884 30.300 0.038 0.000 0.869 23 R HN 0.190 8.507 8.270 0.079 0.000 0.455 24 K N -0.481 119.942 120.400 0.037 0.000 2.067 24 K HA -0.164 4.170 4.320 0.023 0.000 0.203 24 K C 1.742 178.359 176.600 0.027 0.000 1.048 24 K CA 2.744 59.048 56.287 0.028 0.000 0.954 24 K CB 0.245 32.762 32.500 0.028 0.000 0.737 24 K HN -0.603 7.544 8.250 0.046 0.131 0.444 25 V N 0.042 119.975 119.914 0.033 0.000 2.867 25 V HA -0.305 4.163 4.120 0.024 -0.334 0.260 25 V C 1.812 177.923 176.094 0.027 0.000 1.099 25 V CA 3.618 65.936 62.300 0.029 0.000 1.122 25 V CB -0.190 31.655 31.823 0.036 0.000 0.708 25 V HN 0.097 8.311 8.190 0.040 0.000 0.490 26 A N -1.375 121.462 122.820 0.028 0.000 2.016 26 A HA -0.122 4.212 4.320 0.023 0.000 0.217 26 A C 1.021 178.614 177.584 0.016 0.000 1.162 26 A CA 2.475 54.526 52.037 0.022 0.000 0.662 26 A CB -0.600 18.414 19.000 0.023 0.000 0.812 26 A HN 0.138 8.260 8.150 0.033 0.047 0.450 27 E N -1.480 118.729 120.200 0.015 0.000 2.076 27 E HA -0.291 4.064 4.350 0.009 0.000 0.190 27 E C 2.374 178.980 176.600 0.010 0.000 0.979 27 E CA 2.656 59.062 56.400 0.011 0.000 0.807 27 E CB 0.405 30.112 29.700 0.012 0.000 0.761 27 E HN -0.340 7.888 8.360 0.019 0.144 0.454 28 E N -2.289 117.918 120.200 0.012 0.000 2.208 28 E HA -0.245 4.110 4.350 0.009 0.000 0.193 28 E C 1.891 178.497 176.600 0.010 0.000 0.988 28 E CA 2.084 58.490 56.400 0.010 0.000 0.828 28 E CB -0.363 29.343 29.700 0.011 0.000 0.763 28 E HN -0.661 7.708 8.360 0.014 0.000 0.478 29 N N -2.254 116.453 118.700 0.012 0.000 2.416 29 N HA -0.018 4.728 4.740 0.011 0.000 0.177 29 N C -0.053 175.462 175.510 0.009 0.000 1.036 29 N CA 0.133 53.190 53.050 0.011 0.000 0.901 29 N CB 0.666 39.162 38.487 0.015 0.000 0.976 29 N HN -0.669 7.697 8.380 0.014 0.022 0.444 30 G N -0.488 108.316 108.800 0.008 0.000 2.370 30 G HA2 -0.381 3.582 3.960 0.004 0.000 0.268 30 G HA3 -0.381 3.582 3.960 0.005 0.000 0.268 30 G C -1.348 173.554 174.900 0.004 0.000 1.122 30 G CA 0.368 45.471 45.100 0.005 0.000 0.963 30 G HN -0.581 7.570 8.290 0.009 0.145 0.500 31 R N -3.828 116.675 120.500 0.005 0.000 2.756 31 R HA 0.478 4.817 4.340 -0.003 0.000 0.273 31 R C -1.803 174.497 176.300 0.000 0.000 1.030 31 R CA -1.465 54.636 56.100 0.001 0.000 0.887 31 R CB 1.499 31.803 30.300 0.006 0.000 1.274 31 R HN -0.189 8.085 8.270 0.006 0.000 0.461 32 S N -1.206 114.490 115.700 -0.006 0.000 2.632 32 S HA 0.137 4.603 4.470 -0.007 0.000 0.267 32 S C 1.267 175.865 174.600 -0.004 0.000 1.193 32 S CA -1.468 56.727 58.200 -0.009 0.000 1.003 32 S CB 1.914 65.100 63.200 -0.023 0.000 1.073 32 S HN 0.027 8.330 8.310 -0.011 0.000 0.553 33 V N -0.226 119.683 119.914 -0.008 0.000 2.346 33 V HA -0.333 3.797 4.120 0.017 0.000 0.244 33 V C 1.700 177.788 176.094 -0.011 0.000 1.037 33 V CA 4.842 67.142 62.300 -0.001 0.000 1.029 33 V CB 0.172 31.990 31.823 -0.009 0.000 0.663 33 V HN 0.403 8.584 8.190 -0.015 0.000 0.454 34 N N -1.041 117.635 118.700 -0.039 0.000 2.137 34 N HA -0.295 4.396 4.740 -0.081 0.000 0.190 34 N C 2.387 177.887 175.510 -0.016 0.000 1.017 34 N CA 3.070 56.084 53.050 -0.061 0.000 0.859 34 N CB -0.586 37.844 38.487 -0.094 0.000 1.002 34 N HN 0.067 8.420 8.380 -0.044 0.000 0.428 35 S N -0.366 115.328 115.700 -0.011 0.000 2.402 35 S HA -0.278 4.207 4.470 0.025 0.000 0.229 35 S C 1.978 176.618 174.600 0.066 0.000 1.021 35 S CA 3.214 61.429 58.200 0.024 0.000 0.974 35 S CB -0.166 63.034 63.200 0.001 0.000 0.800 35 S HN -0.467 7.817 8.310 -0.023 0.012 0.484 36 E N 2.658 122.885 120.200 0.045 0.000 2.072 36 E HA -0.199 4.178 4.350 0.044 0.000 0.190 36 E C 2.015 178.649 176.600 0.057 0.000 0.982 36 E CA 2.293 58.722 56.400 0.049 0.000 0.803 36 E CB -0.694 29.034 29.700 0.047 0.000 0.755 36 E HN -0.539 7.707 8.360 0.028 0.131 0.453 37 I N -0.073 120.535 120.570 0.064 0.000 2.252 37 I HA -0.450 3.776 4.170 0.094 0.000 0.245 37 I C 1.739 177.874 176.117 0.030 0.000 1.102 37 I CA 4.237 65.579 61.300 0.069 0.000 1.385 37 I CB -0.335 37.697 38.000 0.054 0.000 1.064 37 I HN -0.221 8.019 8.210 0.051 0.000 0.414 38 Y N 0.464 120.715 120.300 -0.081 0.000 2.200 38 Y HA -0.543 3.927 4.550 -0.134 0.000 0.290 38 Y C 1.903 177.743 175.900 -0.100 0.000 1.137 38 Y CA 4.416 62.453 58.100 -0.105 0.000 1.163 38 Y CB 0.053 38.458 38.460 -0.091 0.000 0.988 38 Y HN -0.231 8.150 8.280 0.168 0.000 0.518 39 Q N -2.131 117.681 119.800 0.020 0.000 2.084 39 Q HA -0.316 3.982 4.340 -0.069 0.000 0.202 39 Q C 3.001 178.923 176.000 -0.131 0.000 0.978 39 Q CA 2.744 58.517 55.803 -0.051 0.000 0.844 39 Q CB -0.590 28.166 28.738 0.030 0.000 0.898 39 Q HN -0.398 7.949 8.270 0.128 0.000 0.426 40 R N -1.339 119.102 120.500 -0.099 0.000 2.115 40 R HA -0.210 4.079 4.340 -0.084 0.000 0.226 40 R C 2.459 178.633 176.300 -0.211 0.000 1.100 40 R CA 2.836 58.873 56.100 -0.105 0.000 0.980 40 R CB 0.023 30.300 30.300 -0.038 0.000 0.875 40 R HN -0.379 7.860 8.270 -0.052 0.000 0.445 41 V N 1.605 121.331 119.914 -0.313 0.000 2.515 41 V HA -0.346 3.460 4.120 -0.523 0.000 0.250 41 V C 2.371 177.935 176.094 -0.884 0.000 1.058 41 V CA 4.326 66.273 62.300 -0.589 0.000 1.064 41 V CB 0.116 31.617 31.823 -0.538 0.000 0.675 41 V HN 0.329 8.290 8.190 -0.251 0.078 0.461 42 M N -2.400 116.815 119.600 -0.641 0.000 2.492 42 M HA -0.236 3.967 4.480 -0.462 0.000 0.262 42 M C 1.384 177.564 176.300 -0.200 0.000 1.090 42 M CA 0.933 55.960 55.300 -0.455 0.000 1.110 42 M CB -1.331 30.994 32.600 -0.458 0.000 1.407 42 M HN -0.266 7.667 8.290 -0.569 0.015 0.470 43 E N 0.724 120.814 120.200 -0.183 0.000 2.051 43 E HA -0.256 4.070 4.350 -0.041 0.000 0.189 43 E C 2.106 178.700 176.600 -0.009 0.000 0.979 43 E CA 3.446 59.805 56.400 -0.069 0.000 0.803 43 E CB 0.032 29.692 29.700 -0.066 0.000 0.761 43 E HN -0.626 7.436 8.360 -0.242 0.153 0.451 44 S N -0.486 115.199 115.700 -0.025 0.000 2.474 44 S HA -0.174 4.339 4.470 0.071 0.000 0.235 44 S C 2.240 177.020 174.600 0.299 0.000 0.997 44 S CA 3.192 61.447 58.200 0.092 0.000 0.949 44 S CB -0.345 62.894 63.200 0.065 0.000 0.766 44 S HN -0.472 7.766 8.310 -0.119 0.000 0.517 45 F N 1.811 121.737 119.950 -0.040 0.000 2.416 45 F HA 0.153 4.665 4.527 -0.026 0.000 0.296 45 F C 1.386 177.169 175.800 -0.029 0.000 1.099 45 F CA -0.261 57.718 58.000 -0.036 0.000 1.427 45 F CB -0.695 38.272 39.000 -0.055 0.000 1.079 45 F HN -0.797 7.447 8.300 0.163 0.154 0.536 46 K N -0.843 119.659 120.400 0.170 0.000 2.155 46 K HA -0.293 4.069 4.320 0.071 0.000 0.203 46 K C 2.054 178.686 176.600 0.054 0.000 1.052 46 K CA 2.976 59.311 56.287 0.081 0.000 0.948 46 K CB -0.153 32.379 32.500 0.052 0.000 0.728 46 K HN -0.596 7.647 8.250 0.158 0.102 0.448 47 K N -1.857 118.580 120.400 0.062 0.000 2.211 47 K HA -0.208 4.128 4.320 0.028 0.000 0.203 47 K C 1.603 178.219 176.600 0.027 0.000 1.050 47 K CA 2.371 58.681 56.287 0.039 0.000 0.945 47 K CB -0.227 32.298 32.500 0.043 0.000 0.732 47 K HN -0.680 7.602 8.250 0.084 0.018 0.451 48 E N -3.184 117.033 120.200 0.028 0.000 2.230 48 E HA -0.052 4.295 4.350 -0.006 0.000 0.192 48 E C 0.681 177.268 176.600 -0.022 0.000 0.987 48 E CA -0.081 56.314 56.400 -0.008 0.000 0.841 48 E CB 0.422 30.098 29.700 -0.040 0.000 0.783 48 E HN -0.538 7.729 8.360 0.056 0.127 0.481 49 G N -1.670 107.122 108.800 -0.013 0.000 2.134 49 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.209 49 G HA3 -0.280 3.670 3.960 -0.017 0.000 0.209 49 G C 0.137 175.015 174.900 -0.037 0.000 0.993 49 G CA 0.220 45.310 45.100 -0.016 0.000 0.669 49 G HN -0.467 7.732 8.290 0.005 0.095 0.519 50 R N -1.815 118.645 120.500 -0.068 0.000 2.297 50 R HA -0.025 4.258 4.340 -0.094 0.000 0.197 50 R C -0.172 176.094 176.300 -0.057 0.000 0.943 50 R CA 0.817 56.852 56.100 -0.110 0.000 1.038 50 R CB 0.309 30.453 30.300 -0.260 0.000 0.957 50 R HN -0.355 7.875 8.270 -0.066 0.000 0.484 51 I N -4.691 115.874 120.570 -0.008 0.000 4.607 51 I HA 0.058 4.240 4.170 0.020 0.000 0.324 51 I C 0.505 176.635 176.117 0.021 0.000 1.279 51 I CA -0.443 60.872 61.300 0.026 0.000 1.286 51 I CB 1.271 39.316 38.000 0.074 0.000 1.265 51 I HN -0.394 7.753 8.210 -0.002 0.062 0.446 52 G N 0.416 109.226 108.800 0.017 0.000 2.582 52 G HA2 -0.359 3.608 3.960 0.012 0.000 0.288 52 G HA3 -0.359 3.607 3.960 0.009 0.000 0.288 52 G C -0.722 174.189 174.900 0.019 0.000 1.247 52 G CA -0.329 44.779 45.100 0.014 0.000 0.972 52 G HN -0.122 8.178 8.290 0.016 0.000 0.557 53 A N 0.000 122.830 122.820 0.016 0.000 0.000 53 A HA 0.000 4.329 4.320 0.015 0.000 0.000 53 A CA 0.000 52.047 52.037 0.017 0.000 0.000 53 A CB 0.000 19.011 19.000 0.018 0.000 0.000 53 A HN 0.000 8.158 8.150 0.013 0.000 0.000