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 1a92_1_D DATA FIRST_RESID 12 DATA SEQUENCE GREDILEQWV SGRKKLEELE RDLRKLKKKI KKLEEDNPWL GNIKGIIGK 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.897 174.900 -0.005 0.000 0.946 12 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 13 R N -0.462 120.030 120.500 -0.013 0.000 2.120 13 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 13 R C 2.228 178.522 176.300 -0.010 0.000 1.123 13 R CA 1.751 57.838 56.100 -0.022 0.000 0.975 13 R CB -0.023 30.258 30.300 -0.032 0.000 0.866 13 R HN 0.607 nan 8.270 nan 0.000 0.446 14 E N 1.330 121.530 120.200 -0.001 0.000 2.106 14 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 14 E C 1.490 178.103 176.600 0.023 0.000 0.984 14 E CA 1.807 58.214 56.400 0.011 0.000 0.806 14 E CB -0.202 29.505 29.700 0.011 0.000 0.750 14 E HN 0.197 nan 8.360 nan 0.000 0.458 15 D N -0.455 119.957 120.400 0.019 0.000 2.117 15 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 15 D C 1.798 178.122 176.300 0.039 0.000 0.987 15 D CA 1.316 55.332 54.000 0.026 0.000 0.829 15 D CB -0.101 40.710 40.800 0.019 0.000 0.961 15 D HN 0.230 nan 8.370 nan 0.000 0.460 16 I N 0.474 121.062 120.570 0.029 0.000 2.226 16 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 16 I C 2.364 178.529 176.117 0.081 0.000 1.100 16 I CA 0.624 61.947 61.300 0.040 0.000 1.374 16 I CB -1.107 36.893 38.000 -0.001 0.000 1.057 16 I HN 0.225 nan 8.210 nan 0.000 0.413 17 L N 1.085 122.343 121.223 0.059 0.000 2.083 17 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 17 L C 2.357 179.336 176.870 0.182 0.000 1.083 17 L CA 1.760 56.669 54.840 0.116 0.000 0.752 17 L CB -0.619 41.476 42.059 0.061 0.000 0.899 17 L HN 0.223 nan 8.230 nan 0.000 0.433 18 E N -1.005 119.262 120.200 0.113 0.000 2.051 18 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 18 E C 2.144 178.807 176.600 0.104 0.000 0.991 18 E CA 1.500 57.957 56.400 0.094 0.000 0.799 18 E CB -0.154 29.581 29.700 0.058 0.000 0.748 18 E HN 0.642 nan 8.360 nan 0.000 0.449 19 Q N -0.390 119.477 119.800 0.112 0.000 2.084 19 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 19 Q C 1.871 177.962 176.000 0.153 0.000 0.978 19 Q CA 1.469 57.336 55.803 0.106 0.000 0.844 19 Q CB -0.263 28.535 28.738 0.100 0.000 0.898 19 Q HN 0.384 nan 8.270 nan 0.000 0.426 20 W N 0.617 121.917 121.300 -0.001 0.000 2.354 20 W HA -0.185 4.475 4.660 -0.000 0.000 0.315 20 W C 1.981 178.500 176.519 -0.001 0.000 1.206 20 W CA 1.259 58.603 57.345 -0.001 0.000 1.290 20 W CB -0.343 29.116 29.460 -0.001 0.000 1.152 20 W HN -0.168 nan 8.180 nan 0.000 0.489 21 V N 0.176 120.197 119.914 0.178 0.000 2.343 21 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 21 V C 2.342 178.379 176.094 -0.094 0.000 1.051 21 V CA 2.266 64.554 62.300 -0.021 0.000 1.036 21 V CB -1.146 30.741 31.823 0.107 0.000 0.654 21 V HN 0.154 nan 8.190 nan 0.000 0.451 22 S N 0.305 115.987 115.700 -0.029 0.000 2.383 22 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 22 S C 2.046 176.600 174.600 -0.077 0.000 1.026 22 S CA 1.222 59.398 58.200 -0.039 0.000 0.981 22 S CB -0.504 62.693 63.200 -0.005 0.000 0.818 22 S HN 0.692 nan 8.310 nan 0.000 0.472 23 G N 1.564 110.309 108.800 -0.092 0.000 2.402 23 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 23 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 23 G C 1.486 176.267 174.900 -0.197 0.000 1.162 23 G CA 0.281 45.312 45.100 -0.116 0.000 0.777 23 G HN 0.366 nan 8.290 nan 0.000 0.539 24 R N 0.107 120.401 120.500 -0.344 0.000 2.081 24 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 24 R C 2.546 178.705 176.300 -0.235 0.000 1.131 24 R CA 1.336 57.199 56.100 -0.395 0.000 0.960 24 R CB -0.227 29.661 30.300 -0.687 0.000 0.856 24 R HN 0.308 nan 8.270 nan 0.000 0.436 25 K N 0.971 121.261 120.400 -0.183 0.000 2.026 25 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 25 K C 2.047 178.593 176.600 -0.090 0.000 1.048 25 K CA 1.548 57.766 56.287 -0.115 0.000 0.929 25 K CB 0.027 32.477 32.500 -0.083 0.000 0.713 25 K HN -0.180 nan 8.250 nan 0.000 0.439 26 K N 1.092 121.442 120.400 -0.084 0.000 2.057 26 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 26 K C 1.989 178.550 176.600 -0.065 0.000 1.049 26 K CA 1.044 57.293 56.287 -0.062 0.000 0.931 26 K CB -0.553 31.915 32.500 -0.053 0.000 0.714 26 K HN 0.133 nan 8.250 nan 0.000 0.440 27 L N 1.407 122.578 121.223 -0.086 0.000 2.012 27 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 27 L C 1.768 178.596 176.870 -0.070 0.000 1.073 27 L CA 1.942 56.734 54.840 -0.080 0.000 0.748 27 L CB -0.565 41.429 42.059 -0.108 0.000 0.891 27 L HN 0.294 nan 8.230 nan 0.000 0.431 28 E N -0.814 119.338 120.200 -0.081 0.000 2.110 28 E HA -0.229 4.120 4.350 -0.000 0.000 0.193 28 E C 2.076 178.647 176.600 -0.049 0.000 0.988 28 E CA 1.453 57.814 56.400 -0.065 0.000 0.804 28 E CB -0.050 29.607 29.700 -0.072 0.000 0.745 28 E HN 0.586 nan 8.360 nan 0.000 0.458 29 E N 0.373 120.545 120.200 -0.048 0.000 2.072 29 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 29 E C 2.078 178.659 176.600 -0.032 0.000 0.985 29 E CA 0.649 57.027 56.400 -0.036 0.000 0.801 29 E CB 0.018 29.697 29.700 -0.034 0.000 0.750 29 E HN 0.202 nan 8.360 nan 0.000 0.452 30 L N 0.837 122.039 121.223 -0.034 0.000 2.083 30 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 30 L C 2.265 179.119 176.870 -0.027 0.000 1.083 30 L CA 1.249 56.072 54.840 -0.029 0.000 0.752 30 L CB -0.232 41.809 42.059 -0.030 0.000 0.899 30 L HN 0.156 nan 8.230 nan 0.000 0.433 31 E N -0.498 119.683 120.200 -0.031 0.000 2.106 31 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 31 E C 2.250 178.835 176.600 -0.025 0.000 0.984 31 E CA 0.761 57.144 56.400 -0.028 0.000 0.806 31 E CB -0.009 29.672 29.700 -0.032 0.000 0.750 31 E HN 0.305 nan 8.360 nan 0.000 0.458 32 R N 1.044 121.529 120.500 -0.026 0.000 2.062 32 R HA -0.169 4.171 4.340 -0.000 0.000 0.231 32 R C 1.443 177.731 176.300 -0.020 0.000 1.136 32 R CA 1.918 58.005 56.100 -0.022 0.000 0.948 32 R CB -0.064 30.223 30.300 -0.023 0.000 0.845 32 R HN 0.044 nan 8.270 nan 0.000 0.430 33 D N 0.787 121.175 120.400 -0.020 0.000 2.149 33 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 33 D C 1.823 178.113 176.300 -0.017 0.000 0.990 33 D CA 0.853 54.842 54.000 -0.017 0.000 0.839 33 D CB -0.176 40.614 40.800 -0.017 0.000 0.948 33 D HN 0.172 nan 8.370 nan 0.000 0.460 34 L N 0.745 121.957 121.223 -0.018 0.000 2.027 34 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 34 L C 2.260 179.120 176.870 -0.017 0.000 1.074 34 L CA 1.571 56.401 54.840 -0.017 0.000 0.745 34 L CB -0.194 41.854 42.059 -0.018 0.000 0.898 34 L HN -0.132 nan 8.230 nan 0.000 0.433 35 R N -0.633 119.857 120.500 -0.017 0.000 2.083 35 R HA -0.172 4.167 4.340 -0.000 0.000 0.237 35 R C 2.304 178.594 176.300 -0.016 0.000 1.137 35 R CA 1.686 57.776 56.100 -0.017 0.000 0.951 35 R CB -0.291 29.999 30.300 -0.016 0.000 0.851 35 R HN 0.352 nan 8.270 nan 0.000 0.434 36 K N 0.281 120.671 120.400 -0.016 0.000 2.057 36 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 36 K C 2.038 178.628 176.600 -0.016 0.000 1.049 36 K CA 0.987 57.265 56.287 -0.015 0.000 0.931 36 K CB -0.185 32.307 32.500 -0.014 0.000 0.714 36 K HN 0.035 nan 8.250 nan 0.000 0.440 37 L N 1.836 123.050 121.223 -0.016 0.000 2.072 37 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 37 L C 1.819 178.677 176.870 -0.020 0.000 1.079 37 L CA 1.746 56.575 54.840 -0.017 0.000 0.752 37 L CB -0.218 41.831 42.059 -0.016 0.000 0.906 37 L HN -0.022 nan 8.230 nan 0.000 0.436 38 K N -0.401 119.987 120.400 -0.020 0.000 2.026 38 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 38 K C 2.179 178.764 176.600 -0.024 0.000 1.048 38 K CA 1.751 58.025 56.287 -0.022 0.000 0.929 38 K CB -0.208 32.280 32.500 -0.020 0.000 0.713 38 K HN 0.272 nan 8.250 nan 0.000 0.439 39 K N 1.644 122.031 120.400 -0.022 0.000 2.097 39 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 39 K C 2.072 178.658 176.600 -0.024 0.000 1.049 39 K CA 1.475 57.749 56.287 -0.022 0.000 0.933 39 K CB 0.046 32.535 32.500 -0.018 0.000 0.717 39 K HN -0.031 nan 8.250 nan 0.000 0.442 40 K N 0.718 121.104 120.400 -0.023 0.000 2.025 40 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 40 K C 2.093 178.673 176.600 -0.033 0.000 1.049 40 K CA 1.480 57.753 56.287 -0.024 0.000 0.933 40 K CB -0.079 32.409 32.500 -0.020 0.000 0.714 40 K HN 0.146 nan 8.250 nan 0.000 0.438 41 I N 1.084 121.633 120.570 -0.035 0.000 2.252 41 I HA -0.263 3.906 4.170 -0.000 0.000 0.245 41 I C 2.566 178.648 176.117 -0.058 0.000 1.102 41 I CA 1.103 62.375 61.300 -0.047 0.000 1.385 41 I CB -0.238 37.737 38.000 -0.042 0.000 1.064 41 I HN 0.233 nan 8.210 nan 0.000 0.414 42 K N 1.643 122.014 120.400 -0.048 0.000 2.032 42 K HA -0.277 4.043 4.320 -0.000 0.000 0.209 42 K C 2.256 178.823 176.600 -0.055 0.000 1.048 42 K CA 1.820 58.077 56.287 -0.050 0.000 0.927 42 K CB -0.094 32.383 32.500 -0.037 0.000 0.712 42 K HN 0.123 nan 8.250 nan 0.000 0.441 43 K N 0.408 120.780 120.400 -0.046 0.000 2.097 43 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 43 K C 2.164 178.728 176.600 -0.060 0.000 1.049 43 K CA 1.011 57.271 56.287 -0.044 0.000 0.933 43 K CB -0.109 32.372 32.500 -0.032 0.000 0.717 43 K HN 0.081 nan 8.250 nan 0.000 0.442 44 L N 2.117 123.298 121.223 -0.069 0.000 2.042 44 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 44 L C 1.830 178.605 176.870 -0.157 0.000 1.076 44 L CA 1.841 56.624 54.840 -0.095 0.000 0.749 44 L CB -0.412 41.593 42.059 -0.090 0.000 0.893 44 L HN 0.254 nan 8.230 nan 0.000 0.432 45 E N -0.944 119.164 120.200 -0.153 0.000 2.072 45 E HA -0.206 4.144 4.350 -0.000 0.000 0.190 45 E C 1.981 178.483 176.600 -0.163 0.000 0.982 45 E CA 1.211 57.495 56.400 -0.193 0.000 0.803 45 E CB -0.099 29.514 29.700 -0.144 0.000 0.755 45 E HN 0.610 nan 8.360 nan 0.000 0.453 46 E N 0.862 120.998 120.200 -0.106 0.000 2.106 46 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 46 E C 1.473 178.030 176.600 -0.072 0.000 0.984 46 E CA 0.983 57.337 56.400 -0.076 0.000 0.806 46 E CB 0.050 29.719 29.700 -0.051 0.000 0.750 46 E HN 0.184 nan 8.360 nan 0.000 0.458 47 D N 0.270 120.625 120.400 -0.076 0.000 2.277 47 D HA -0.001 4.638 4.640 -0.000 0.000 0.208 47 D C 0.183 176.448 176.300 -0.058 0.000 0.962 47 D CA 0.653 54.625 54.000 -0.047 0.000 0.865 47 D CB 0.084 40.866 40.800 -0.030 0.000 0.939 47 D HN 0.064 nan 8.370 nan 0.000 0.510 48 N N 0.735 119.326 118.700 -0.182 0.000 2.790 48 N HA 0.136 4.876 4.740 -0.000 0.000 0.256 48 N C -2.225 172.943 175.510 -0.571 0.000 1.409 48 N CA -1.014 51.814 53.050 -0.370 0.000 0.799 48 N CB 2.258 40.386 38.487 -0.599 0.000 1.170 48 N HN -0.098 nan 8.380 nan 0.000 0.507 49 P HA -0.140 nan 4.420 nan 0.000 0.218 49 P C 1.593 178.814 177.300 -0.132 0.000 1.146 49 P CA 0.988 63.998 63.100 -0.149 0.000 0.813 49 P CB -0.111 31.579 31.700 -0.017 0.000 0.778 50 W N -0.811 120.488 121.300 -0.001 0.000 2.468 50 W HA -0.025 4.635 4.660 -0.000 0.000 0.262 50 W C 1.143 177.662 176.519 -0.001 0.000 1.241 50 W CA 0.212 57.557 57.345 -0.001 0.000 1.232 50 W CB -1.706 27.754 29.460 -0.001 0.000 1.124 50 W HN -0.033 nan 8.180 nan 0.000 0.597 51 L N 1.607 122.459 121.223 -0.619 0.000 2.201 51 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 51 L C 2.888 179.660 176.870 -0.163 0.000 1.105 51 L CA 1.460 56.006 54.840 -0.490 0.000 0.775 51 L CB -1.226 40.447 42.059 -0.645 0.000 0.913 51 L HN 0.099 nan 8.230 nan 0.000 0.440 52 G N -0.064 108.661 108.800 -0.125 0.000 2.442 52 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 52 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 52 G C 1.380 176.279 174.900 -0.002 0.000 1.141 52 G CA 0.726 45.793 45.100 -0.054 0.000 0.763 52 G HN 0.332 nan 8.290 nan 0.000 0.554 53 N N 0.556 119.283 118.700 0.044 0.000 2.188 53 N HA -0.061 4.679 4.740 -0.000 0.000 0.184 53 N C 2.162 177.714 175.510 0.069 0.000 1.018 53 N CA 0.621 53.713 53.050 0.070 0.000 0.858 53 N CB -0.151 38.404 38.487 0.114 0.000 0.989 53 N HN 0.203 nan 8.380 nan 0.000 0.426 54 I N 1.524 122.145 120.570 0.086 0.000 2.252 54 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 54 I C 1.893 178.030 176.117 0.033 0.000 1.102 54 I CA 1.108 62.455 61.300 0.078 0.000 1.385 54 I CB -0.818 37.242 38.000 0.099 0.000 1.064 54 I HN 0.134 nan 8.210 nan 0.000 0.414 55 K N 0.860 121.263 120.400 0.006 0.000 2.057 55 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 55 K C 2.224 178.827 176.600 0.004 0.000 1.049 55 K CA 1.465 57.749 56.287 -0.005 0.000 0.931 55 K CB -0.565 31.921 32.500 -0.023 0.000 0.714 55 K HN 0.428 nan 8.250 nan 0.000 0.440 56 G N 1.579 110.385 108.800 0.010 0.000 2.421 56 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 56 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 56 G C 1.522 176.431 174.900 0.016 0.000 1.171 56 G CA 0.810 45.918 45.100 0.012 0.000 0.775 56 G HN 0.146 nan 8.290 nan 0.000 0.543 57 I N 1.526 122.111 120.570 0.024 0.000 2.286 57 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 57 I C 2.390 178.518 176.117 0.019 0.000 1.115 57 I CA 1.030 62.344 61.300 0.024 0.000 1.392 57 I CB -0.128 37.892 38.000 0.033 0.000 1.065 57 I HN 0.340 nan 8.210 nan 0.000 0.418 58 I N -1.445 119.136 120.570 0.017 0.000 3.749 58 I HA 0.359 4.529 4.170 -0.000 0.000 0.314 58 I C 1.171 177.293 176.117 0.008 0.000 1.267 58 I CA 0.330 61.637 61.300 0.013 0.000 1.169 58 I CB -0.675 37.333 38.000 0.013 0.000 1.009 58 I HN 0.244 nan 8.210 nan 0.000 0.444 59 G N 2.017 110.822 108.800 0.007 0.000 2.246 59 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.273 59 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.273 59 G C 0.252 175.152 174.900 0.001 0.000 1.055 59 G CA 0.476 45.578 45.100 0.004 0.000 0.851 59 G HN 0.669 nan 8.290 nan 0.000 0.500 60 K N 0.000 120.399 120.400 -0.001 0.000 2.780 60 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 60 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 60 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 60 K HN 0.000 nan 8.250 nan 0.000 0.543