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_B 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 2.480 122.875 120.400 -0.009 0.000 2.588 2 K HA -0.160 4.156 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 1.711 57.994 56.287 -0.007 0.000 0.934 2 K CB -0.849 31.647 32.500 -0.007 0.000 0.773 2 K HN 0.024 8.268 8.250 -0.010 0.000 0.489 3 G N -4.965 103.831 108.800 -0.006 0.000 2.660 3 G HA2 -0.055 3.902 3.960 -0.004 0.000 0.290 3 G HA3 -0.055 3.902 3.960 -0.005 0.000 0.290 3 G C -1.190 173.707 174.900 -0.005 0.000 1.432 3 G CA -0.840 44.257 45.100 -0.005 0.000 0.807 3 G HN -0.672 7.543 8.290 -0.007 0.071 0.485 4 M N -1.700 117.898 119.600 -0.004 0.000 2.056 4 M HA -0.474 4.005 4.480 -0.002 0.000 0.193 4 M C -0.368 175.928 176.300 -0.006 0.000 0.191 4 M CA 0.913 56.211 55.300 -0.003 0.000 0.354 4 M CB -1.669 30.929 32.600 -0.003 0.000 0.952 4 M HN 0.363 8.652 8.290 -0.002 0.000 0.953 5 S N -1.694 114.002 115.700 -0.007 0.000 3.902 5 S HA -0.243 4.196 4.470 -0.013 0.023 0.176 5 S C -0.409 174.185 174.600 -0.011 0.000 1.153 5 S CA 1.502 59.696 58.200 -0.010 0.000 0.954 5 S CB -1.643 61.551 63.200 -0.010 0.000 1.530 5 S HN 0.195 8.425 8.310 -0.006 0.076 0.445 6 K N 0.398 120.792 120.400 -0.010 0.000 2.889 6 K HA 0.063 4.376 4.320 -0.012 0.000 0.271 6 K C -0.957 175.634 176.600 -0.014 0.000 2.413 6 K CA -0.314 55.967 56.287 -0.010 0.000 1.326 6 K CB -0.032 32.468 32.500 -0.002 0.000 2.681 6 K HN 0.157 8.327 8.250 -0.010 0.075 0.360 7 M N 4.286 123.881 119.600 -0.009 0.000 3.155 7 M HA -0.138 4.332 4.480 -0.016 0.000 0.376 7 M C -1.920 174.366 176.300 -0.024 0.000 1.802 7 M CA -0.733 54.559 55.300 -0.014 0.000 1.414 7 M CB -0.204 32.392 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 -0.217 177.072 177.300 -0.019 0.000 1.237 8 P CA -0.872 62.212 63.100 -0.027 0.000 0.793 8 P CB 1.136 32.814 31.700 -0.037 0.000 0.977 9 Q N -0.443 119.360 119.800 0.005 0.000 2.557 9 Q HA -0.168 4.161 4.340 -0.018 0.000 0.217 9 Q C -0.013 176.001 176.000 0.022 0.000 0.978 9 Q CA 1.886 57.692 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 0.505 8.779 8.270 0.007 0.000 0.533 10 F N -1.334 118.506 119.950 -0.183 0.000 2.453 10 F HA -0.016 4.402 4.527 -0.182 0.000 0.284 10 F C 0.455 175.979 175.800 -0.460 0.000 1.065 10 F CA 1.651 59.495 58.000 -0.259 0.000 1.411 10 F CB 0.565 39.405 39.000 -0.267 0.000 1.131 10 F HN -0.367 7.841 8.300 0.075 0.137 0.582 11 L N -0.598 120.376 121.223 -0.415 0.000 2.465 11 L HA -0.324 3.043 4.340 -1.621 0.000 0.224 11 L C 1.715 178.399 176.870 -0.311 0.000 1.145 11 L CA 1.861 56.266 54.840 -0.724 0.000 0.834 11 L CB -0.890 40.918 42.059 -0.418 0.000 0.944 11 L HN -0.510 7.605 8.230 -0.192 0.000 0.451 12 N N -0.889 117.697 118.700 -0.190 0.000 2.314 12 N HA -0.335 4.384 4.740 -0.034 0.000 0.191 12 N C 0.599 176.090 175.510 -0.032 0.000 1.007 12 N CA 2.712 55.717 53.050 -0.075 0.000 0.883 12 N CB -0.327 38.117 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 -3.962 116.499 120.500 -0.065 0.000 2.310 13 R HA -0.026 4.343 4.340 0.048 0.000 0.202 13 R C 0.076 176.577 176.300 0.335 0.000 0.933 13 R CA 0.220 56.366 56.100 0.077 0.000 1.054 13 R CB 0.594 30.899 30.300 0.007 0.000 0.985 13 R HN -0.860 7.226 8.270 -0.224 0.050 0.489 14 W N 0.246 121.511 121.300 -0.059 0.000 2.448 14 W HA 0.272 4.910 4.660 -0.037 0.000 0.339 14 W C -1.740 174.768 176.519 -0.019 0.000 1.124 14 W CA -2.985 54.340 57.345 -0.033 0.000 1.262 14 W CB -0.900 28.552 29.460 -0.015 0.000 1.251 14 W HN 0.278 8.363 8.180 0.219 0.228 0.597 15 P HA 0.145 4.611 4.420 0.076 0.000 0.276 15 P C 0.524 177.883 177.300 0.099 0.000 1.230 15 P CA -0.929 62.222 63.100 0.086 0.000 0.776 15 P CB 1.618 33.331 31.700 0.022 0.000 0.888 16 R N 4.111 124.656 120.500 0.075 0.000 2.204 16 R HA -0.521 3.867 4.340 0.081 0.000 0.253 16 R C 1.779 178.116 176.300 0.062 0.000 1.172 16 R CA 3.855 59.996 56.100 0.068 0.000 0.994 16 R CB -0.293 30.033 30.300 0.044 0.000 0.874 16 R HN 0.623 8.930 8.270 0.061 0.000 0.462 17 E N -3.010 117.217 120.200 0.045 0.000 2.058 17 E HA -0.324 4.041 4.350 0.026 0.000 0.194 17 E C 2.154 178.779 176.600 0.041 0.000 0.997 17 E CA 3.838 60.256 56.400 0.029 0.000 0.801 17 E CB -0.515 29.189 29.700 0.006 0.000 0.746 17 E HN 0.216 8.561 8.360 0.039 0.038 0.450 18 V N -0.664 119.284 119.914 0.057 0.000 2.232 18 V HA -0.325 3.821 4.120 0.043 0.000 0.239 18 V C 1.835 178.030 176.094 0.169 0.000 1.040 18 V CA 2.479 64.832 62.300 0.088 0.000 0.996 18 V CB -0.834 31.026 31.823 0.061 0.000 0.638 18 V HN -0.025 8.112 8.190 0.055 0.086 0.453 19 L N 0.111 121.484 121.223 0.250 0.000 2.113 19 L HA -0.613 3.869 4.340 0.238 0.000 0.237 19 L C 2.091 179.035 176.870 0.122 0.000 1.113 19 L CA 4.028 58.987 54.840 0.199 0.000 0.837 19 L CB -0.907 41.243 42.059 0.151 0.000 0.929 19 L HN -0.399 8.016 8.230 0.309 0.000 0.449 20 D N -1.746 118.708 120.400 0.090 0.000 2.149 20 D HA -0.360 4.311 4.640 0.052 0.000 0.194 20 D C 3.059 179.395 176.300 0.060 0.000 1.001 20 D CA 3.333 57.369 54.000 0.061 0.000 0.849 20 D CB -0.356 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 -0.919 120.345 121.223 0.068 0.000 2.056 21 L HA -0.368 3.998 4.340 0.043 0.000 0.207 21 L C 1.691 178.604 176.870 0.072 0.000 1.078 21 L CA 3.348 58.223 54.840 0.058 0.000 0.749 21 L CB -0.013 42.078 42.059 0.052 0.000 0.901 21 L HN 0.493 8.653 8.230 0.075 0.115 0.433 22 V N 0.053 120.030 119.914 0.106 0.000 2.244 22 V HA -0.529 3.651 4.120 0.101 0.000 0.244 22 V C 1.879 178.016 176.094 0.071 0.000 1.042 22 V CA 4.444 66.809 62.300 0.109 0.000 1.006 22 V CB -0.449 31.476 31.823 0.169 0.000 0.641 22 V HN -0.512 7.672 8.190 0.132 0.085 0.446 23 R N -2.376 118.162 120.500 0.064 0.000 2.170 23 R HA -0.454 3.906 4.340 0.033 0.000 0.242 23 R C 2.422 178.743 176.300 0.034 0.000 1.145 23 R CA 3.741 59.866 56.100 0.041 0.000 0.984 23 R CB -0.426 29.896 30.300 0.038 0.000 0.869 23 R HN 0.176 8.493 8.270 0.079 0.000 0.455 24 K N -0.752 119.670 120.400 0.037 0.000 2.067 24 K HA -0.164 4.170 4.320 0.023 0.000 0.203 24 K C 1.688 178.305 176.600 0.027 0.000 1.048 24 K CA 2.753 59.057 56.287 0.028 0.000 0.954 24 K CB 0.354 32.871 32.500 0.028 0.000 0.737 24 K HN -0.607 7.540 8.250 0.046 0.131 0.444 25 V N -0.212 119.721 119.914 0.033 0.000 2.867 25 V HA -0.225 4.244 4.120 0.024 -0.334 0.260 25 V C 2.201 178.311 176.094 0.027 0.000 1.099 25 V CA 2.061 64.378 62.300 0.029 0.000 1.122 25 V CB -1.029 30.815 31.823 0.036 0.000 0.708 25 V HN 0.133 8.347 8.190 0.040 0.000 0.490 26 A N -1.136 121.701 122.820 0.028 0.000 2.016 26 A HA -0.120 4.214 4.320 0.023 0.000 0.217 26 A C 1.165 178.758 177.584 0.016 0.000 1.162 26 A CA 2.552 54.603 52.037 0.022 0.000 0.662 26 A CB -0.563 18.450 19.000 0.023 0.000 0.812 26 A HN 0.143 8.265 8.150 0.033 0.047 0.450 27 E N -1.485 118.724 120.200 0.015 0.000 2.076 27 E HA -0.291 4.065 4.350 0.009 0.000 0.190 27 E C 2.373 178.979 176.600 0.010 0.000 0.979 27 E CA 2.652 59.059 56.400 0.011 0.000 0.807 27 E CB 0.406 30.113 29.700 0.012 0.000 0.761 27 E HN -0.341 7.886 8.360 0.019 0.144 0.454 28 E N -2.288 117.919 120.200 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 2.085 58.491 56.400 0.010 0.000 0.828 28 E CB -0.362 29.345 29.700 0.011 0.000 0.763 28 E HN -0.660 7.708 8.360 0.014 0.000 0.478 29 N N -2.255 116.452 118.700 0.012 0.000 2.416 29 N HA -0.018 4.728 4.740 0.011 0.000 0.177 29 N C -0.053 175.463 175.510 0.009 0.000 1.036 29 N CA 0.136 53.193 53.050 0.011 0.000 0.901 29 N CB 0.670 39.166 38.487 0.015 0.000 0.976 29 N HN -0.669 7.698 8.380 0.014 0.022 0.444 30 G N -0.489 108.315 108.800 0.008 0.000 2.370 30 G HA2 -0.380 3.582 3.960 0.004 0.000 0.268 30 G HA3 -0.380 3.583 3.960 0.005 0.000 0.268 30 G C -1.351 173.552 174.900 0.004 0.000 1.122 30 G CA 0.363 45.466 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 -3.741 116.761 120.500 0.005 0.000 2.756 31 R HA 0.480 4.818 4.340 -0.003 0.000 0.273 31 R C -1.742 174.558 176.300 0.000 0.000 1.030 31 R CA -1.526 54.575 56.100 0.001 0.000 0.887 31 R CB 1.469 31.773 30.300 0.006 0.000 1.274 31 R HN -0.169 8.105 8.270 0.006 0.000 0.461 32 S N -1.084 114.612 115.700 -0.006 0.000 2.632 32 S HA 0.122 4.588 4.470 -0.007 0.000 0.267 32 S C 1.046 175.644 174.600 -0.004 0.000 1.193 32 S CA -1.554 56.641 58.200 -0.010 0.000 1.003 32 S CB 2.028 65.214 63.200 -0.023 0.000 1.073 32 S HN 0.062 8.366 8.310 -0.011 0.000 0.553 33 V N 0.272 120.181 119.914 -0.008 0.000 2.346 33 V HA -0.261 3.869 4.120 0.017 0.000 0.244 33 V C 1.787 177.874 176.094 -0.011 0.000 1.037 33 V CA 3.839 66.139 62.300 -0.001 0.000 1.029 33 V CB -0.075 31.742 31.823 -0.009 0.000 0.663 33 V HN 0.485 8.667 8.190 -0.015 0.000 0.454 34 N N -0.983 117.693 118.700 -0.039 0.000 2.137 34 N HA -0.275 4.416 4.740 -0.081 0.000 0.190 34 N C 2.514 178.014 175.510 -0.016 0.000 1.017 34 N CA 3.128 56.141 53.050 -0.060 0.000 0.859 34 N CB -0.561 37.869 38.487 -0.094 0.000 1.002 34 N HN 0.114 8.467 8.380 -0.044 0.000 0.428 35 S N -0.716 114.977 115.700 -0.011 0.000 2.402 35 S HA -0.240 4.245 4.470 0.025 0.000 0.229 35 S C 2.194 176.834 174.600 0.066 0.000 1.021 35 S CA 3.799 62.013 58.200 0.024 0.000 0.974 35 S CB -0.271 62.930 63.200 0.001 0.000 0.800 35 S HN -0.453 7.831 8.310 -0.023 0.012 0.484 36 E N 2.787 123.014 120.200 0.045 0.000 2.072 36 E HA -0.183 4.194 4.350 0.044 0.000 0.190 36 E C 2.137 178.771 176.600 0.057 0.000 0.982 36 E CA 2.274 58.703 56.400 0.049 0.000 0.803 36 E CB -0.715 29.013 29.700 0.047 0.000 0.755 36 E HN -0.517 7.729 8.360 0.028 0.131 0.453 37 I N -0.077 120.532 120.570 0.064 0.000 2.252 37 I HA -0.450 3.776 4.170 0.093 0.000 0.245 37 I C 1.741 177.876 176.117 0.030 0.000 1.102 37 I CA 4.236 65.577 61.300 0.069 0.000 1.385 37 I CB -0.334 37.699 38.000 0.054 0.000 1.064 37 I HN -0.223 8.017 8.210 0.051 0.000 0.414 38 Y N 0.461 120.712 120.300 -0.081 0.000 2.200 38 Y HA -0.543 3.927 4.550 -0.133 0.000 0.290 38 Y C 1.904 177.744 175.900 -0.100 0.000 1.137 38 Y CA 4.413 62.450 58.100 -0.105 0.000 1.163 38 Y CB 0.052 38.457 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 -2.135 117.677 119.800 0.019 0.000 2.084 39 Q HA -0.316 3.982 4.340 -0.069 0.000 0.202 39 Q C 3.000 178.922 176.000 -0.131 0.000 0.978 39 Q CA 2.745 58.517 55.803 -0.051 0.000 0.844 39 Q CB -0.589 28.167 28.738 0.029 0.000 0.898 39 Q HN -0.397 7.950 8.270 0.128 0.000 0.426 40 R N -1.408 119.033 120.500 -0.099 0.000 2.115 40 R HA -0.213 4.077 4.340 -0.084 0.000 0.226 40 R C 2.424 178.597 176.300 -0.211 0.000 1.100 40 R CA 2.878 58.915 56.100 -0.105 0.000 0.980 40 R CB -0.031 30.246 30.300 -0.038 0.000 0.875 40 R HN -0.378 7.862 8.270 -0.051 0.000 0.445 41 V N 1.624 121.350 119.914 -0.313 0.000 2.515 41 V HA -0.280 3.526 4.120 -0.523 0.000 0.250 41 V C 2.408 177.971 176.094 -0.884 0.000 1.058 41 V CA 3.494 65.441 62.300 -0.589 0.000 1.064 41 V CB -0.278 31.222 31.823 -0.538 0.000 0.675 41 V HN 0.350 8.310 8.190 -0.251 0.079 0.461 42 M N -2.270 116.946 119.600 -0.640 0.000 2.492 42 M HA -0.237 3.966 4.480 -0.461 0.000 0.262 42 M C 1.508 177.688 176.300 -0.199 0.000 1.090 42 M CA 1.039 56.066 55.300 -0.454 0.000 1.110 42 M CB -1.268 31.058 32.600 -0.457 0.000 1.407 42 M HN -0.229 7.705 8.290 -0.568 0.015 0.470 43 E N 0.724 120.815 120.200 -0.183 0.000 2.051 43 E HA -0.256 4.070 4.350 -0.041 0.000 0.189 43 E C 2.105 178.699 176.600 -0.009 0.000 0.979 43 E CA 3.453 59.811 56.400 -0.069 0.000 0.803 43 E CB 0.033 29.693 29.700 -0.066 0.000 0.761 43 E HN -0.626 7.436 8.360 -0.241 0.152 0.451 44 S N -0.468 115.217 115.700 -0.025 0.000 2.474 44 S HA -0.174 4.339 4.470 0.071 0.000 0.235 44 S C 2.233 177.013 174.600 0.299 0.000 0.997 44 S CA 3.172 61.427 58.200 0.092 0.000 0.949 44 S CB -0.367 62.872 63.200 0.064 0.000 0.766 44 S HN -0.471 7.767 8.310 -0.119 0.000 0.517 45 F N 1.825 121.751 119.950 -0.040 0.000 2.416 45 F HA 0.153 4.665 4.527 -0.026 0.000 0.296 45 F C 1.387 177.169 175.800 -0.029 0.000 1.099 45 F CA -0.272 57.706 58.000 -0.036 0.000 1.427 45 F CB -0.699 38.269 39.000 -0.055 0.000 1.079 45 F HN -0.800 7.444 8.300 0.163 0.154 0.536 46 K N -0.817 119.685 120.400 0.170 0.000 2.155 46 K HA -0.291 4.071 4.320 0.071 0.000 0.203 46 K C 2.050 178.682 176.600 0.054 0.000 1.052 46 K CA 2.971 59.306 56.287 0.080 0.000 0.948 46 K CB -0.148 32.383 32.500 0.052 0.000 0.728 46 K HN -0.599 7.644 8.250 0.158 0.102 0.448 47 K N -1.856 118.581 120.400 0.062 0.000 2.211 47 K HA -0.208 4.128 4.320 0.028 0.000 0.203 47 K C 1.605 178.221 176.600 0.027 0.000 1.050 47 K CA 2.372 58.682 56.287 0.039 0.000 0.945 47 K CB -0.228 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 -3.191 117.026 120.200 0.028 0.000 2.230 48 E HA -0.051 4.295 4.350 -0.006 0.000 0.192 48 E C 0.678 177.265 176.600 -0.022 0.000 0.987 48 E CA -0.082 56.313 56.400 -0.008 0.000 0.841 48 E CB 0.424 30.100 29.700 -0.040 0.000 0.783 48 E HN -0.536 7.731 8.360 0.056 0.127 0.481 49 G N -1.684 107.108 108.800 -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 0.129 175.007 174.900 -0.037 0.000 0.993 49 G CA 0.214 45.304 45.100 -0.016 0.000 0.669 49 G HN -0.469 7.730 8.290 0.005 0.095 0.519 50 R N -1.792 118.667 120.500 -0.068 0.000 2.310 50 R HA -0.022 4.261 4.340 -0.094 0.000 0.202 50 R C -0.182 176.085 176.300 -0.056 0.000 0.933 50 R CA 0.749 56.784 56.100 -0.109 0.000 1.054 50 R CB 0.329 30.474 30.300 -0.259 0.000 0.985 50 R HN -0.354 7.877 8.270 -0.066 0.000 0.489 51 I N -4.914 115.652 120.570 -0.007 0.000 4.774 51 I HA 0.028 4.210 4.170 0.020 0.000 0.330 51 I C 0.242 176.372 176.117 0.022 0.000 1.287 51 I CA -0.535 60.781 61.300 0.026 0.000 1.311 51 I CB 1.110 39.154 38.000 0.074 0.000 1.315 51 I HN -0.389 7.756 8.210 -0.001 0.064 0.459 52 G N 0.617 109.427 108.800 0.016 0.000 2.614 52 G HA2 -0.340 3.627 3.960 0.012 0.000 0.303 52 G HA3 -0.340 3.626 3.960 0.009 0.000 0.303 52 G C -0.119 174.792 174.900 0.019 0.000 1.270 52 G CA -0.123 44.985 45.100 0.013 0.000 0.988 52 G HN -0.266 8.031 8.290 0.013 0.000 0.551 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