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 1ifj_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEGDDPAKAA FDSLQASATE YIGYAWAMVV VIVGATIGIK LFKKFTSKAS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 E N 0.526 120.731 120.200 0.008 0.000 2.118 2 E HA -0.095 4.258 4.350 0.005 0.000 0.195 2 E C 1.824 178.426 176.600 0.003 0.000 0.992 2 E CA 1.282 57.685 56.400 0.005 0.000 0.804 2 E CB -0.169 29.533 29.700 0.003 0.000 0.741 2 E HN 0.616 nan 8.360 nan 0.000 0.458 3 G N 1.696 110.498 108.800 0.003 0.000 2.411 3 G HA2 -0.214 3.749 3.960 0.005 0.000 0.213 3 G HA3 -0.214 3.749 3.960 0.005 0.000 0.213 3 G C 1.069 175.968 174.900 -0.001 0.000 1.166 3 G CA 0.906 46.005 45.100 -0.001 0.000 0.802 3 G HN 0.345 nan 8.290 nan 0.000 0.533 4 D N 0.475 120.880 120.400 0.008 0.000 2.312 4 D HA -0.046 4.597 4.640 0.005 0.000 0.211 4 D C 1.449 177.761 176.300 0.020 0.000 0.964 4 D CA 0.714 54.724 54.000 0.017 0.000 0.877 4 D CB -0.070 40.750 40.800 0.035 0.000 0.924 4 D HN 0.133 nan 8.370 nan 0.000 0.515 5 D N 1.329 121.738 120.400 0.015 0.000 2.092 5 D HA -0.108 4.535 4.640 0.005 0.000 0.193 5 D C -0.426 175.879 176.300 0.009 0.000 0.994 5 D CA 1.408 55.418 54.000 0.017 0.000 0.828 5 D CB -1.345 39.463 40.800 0.013 0.000 0.963 5 D HN 0.279 nan 8.370 nan 0.000 0.450 6 P HA -0.080 nan 4.420 nan 0.000 0.218 6 P C 1.141 178.416 177.300 -0.041 0.000 1.148 6 P CA 1.436 64.525 63.100 -0.019 0.000 0.822 6 P CB -0.050 31.636 31.700 -0.025 0.000 0.784 7 A N 0.107 122.897 122.820 -0.049 0.000 1.897 7 A HA -0.138 4.185 4.320 0.005 0.000 0.215 7 A C 2.195 179.744 177.584 -0.058 0.000 1.181 7 A CA 1.389 53.360 52.037 -0.111 0.000 0.620 7 A CB -0.892 18.054 19.000 -0.091 0.000 0.821 7 A HN 0.101 nan 8.150 nan 0.000 0.443 8 K N -0.199 120.233 120.400 0.053 0.000 2.057 8 K HA -0.058 4.265 4.320 0.005 0.000 0.207 8 K C 2.260 178.937 176.600 0.128 0.000 1.049 8 K CA 1.128 57.503 56.287 0.146 0.000 0.931 8 K CB -0.280 32.283 32.500 0.105 0.000 0.714 8 K HN 0.434 nan 8.250 nan 0.000 0.440 9 A N 1.353 124.210 122.820 0.061 0.000 1.930 9 A HA -0.059 4.264 4.320 0.005 0.000 0.217 9 A C 2.340 179.952 177.584 0.047 0.000 1.175 9 A CA 1.633 53.700 52.037 0.051 0.000 0.627 9 A CB -0.579 18.436 19.000 0.025 0.000 0.815 9 A HN 0.320 nan 8.150 nan 0.000 0.443 10 A N -1.139 121.679 122.820 -0.004 0.000 1.933 10 A HA -0.022 4.301 4.320 0.005 0.000 0.218 10 A C 1.910 179.503 177.584 0.014 0.000 1.175 10 A CA 1.555 53.564 52.037 -0.047 0.000 0.628 10 A CB -0.679 18.225 19.000 -0.160 0.000 0.814 10 A HN 0.426 nan 8.150 nan 0.000 0.444 11 F N 0.588 120.550 119.950 0.020 0.000 2.146 11 F HA -0.101 4.429 4.527 0.005 0.000 0.298 11 F C 2.166 177.981 175.800 0.025 0.000 1.096 11 F CA 1.085 59.098 58.000 0.022 0.000 1.275 11 F CB -0.522 38.488 39.000 0.018 0.000 1.008 11 F HN 0.270 nan 8.300 nan 0.000 0.480 12 D N -0.561 119.968 120.400 0.215 0.000 2.144 12 D HA -0.133 4.509 4.640 0.005 0.000 0.199 12 D C 2.343 178.709 176.300 0.109 0.000 0.984 12 D CA 1.408 55.483 54.000 0.126 0.000 0.834 12 D CB -0.024 40.827 40.800 0.085 0.000 0.955 12 D HN 0.184 nan 8.370 nan 0.000 0.465 13 S N 0.512 116.275 115.700 0.105 0.000 2.355 13 S HA -0.072 4.401 4.470 0.005 0.000 0.222 13 S C 2.255 176.920 174.600 0.110 0.000 1.031 13 S CA 0.506 58.757 58.200 0.084 0.000 0.993 13 S CB -0.195 63.042 63.200 0.061 0.000 0.859 13 S HN 0.258 nan 8.310 nan 0.000 0.453 14 L N 1.193 122.504 121.223 0.147 0.000 2.131 14 L HA -0.152 4.191 4.340 0.005 0.000 0.210 14 L C 2.795 179.763 176.870 0.163 0.000 1.092 14 L CA 1.272 56.215 54.840 0.172 0.000 0.759 14 L CB -0.449 41.751 42.059 0.235 0.000 0.903 14 L HN 0.394 nan 8.230 nan 0.000 0.435 15 Q N -0.114 119.772 119.800 0.145 0.000 2.123 15 Q HA -0.142 4.201 4.340 0.005 0.000 0.199 15 Q C 2.304 178.363 176.000 0.100 0.000 0.966 15 Q CA 1.306 57.172 55.803 0.104 0.000 0.845 15 Q CB 0.035 28.814 28.738 0.069 0.000 0.907 15 Q HN 0.496 nan 8.270 nan 0.000 0.439 16 A N -0.071 122.803 122.820 0.090 0.000 1.930 16 A HA -0.127 4.196 4.320 0.005 0.000 0.217 16 A C 2.205 179.840 177.584 0.085 0.000 1.175 16 A CA 1.560 53.639 52.037 0.070 0.000 0.627 16 A CB -0.503 18.528 19.000 0.051 0.000 0.815 16 A HN 0.385 nan 8.150 nan 0.000 0.443 17 S N 0.070 115.839 115.700 0.115 0.000 2.370 17 S HA -0.097 4.376 4.470 0.005 0.000 0.226 17 S C 2.277 177.037 174.600 0.267 0.000 1.033 17 S CA 1.252 59.542 58.200 0.150 0.000 1.011 17 S CB -0.447 62.878 63.200 0.210 0.000 0.852 17 S HN 0.800 nan 8.310 nan 0.000 0.457 18 A N 1.214 124.188 122.820 0.257 0.000 1.933 18 A HA -0.093 4.230 4.320 0.005 0.000 0.218 18 A C 2.289 180.014 177.584 0.235 0.000 1.175 18 A CA 1.904 54.110 52.037 0.282 0.000 0.628 18 A CB -1.201 17.895 19.000 0.160 0.000 0.814 18 A HN 0.484 nan 8.150 nan 0.000 0.444 19 T N 0.087 114.733 114.554 0.154 0.000 2.833 19 T HA -0.119 4.234 4.350 0.005 0.000 0.269 19 T C 1.675 176.435 174.700 0.099 0.000 1.054 19 T CA 1.570 63.742 62.100 0.122 0.000 1.135 19 T CB -0.205 68.706 68.868 0.072 0.000 0.869 19 T HN 0.669 nan 8.240 nan 0.000 0.466 20 E N 0.228 120.468 120.200 0.066 0.000 2.031 20 E HA -0.118 4.235 4.350 0.005 0.000 0.193 20 E C 1.975 178.607 176.600 0.053 0.000 0.994 20 E CA 1.205 57.581 56.400 -0.041 0.000 0.800 20 E CB -0.282 29.359 29.700 -0.099 0.000 0.752 20 E HN 0.549 nan 8.360 nan 0.000 0.447 21 Y N 0.648 121.050 120.300 0.170 0.000 2.165 21 Y HA -0.191 4.362 4.550 0.005 0.000 0.286 21 Y C 2.223 178.246 175.900 0.204 0.000 1.155 21 Y CA 0.982 59.228 58.100 0.243 0.000 1.164 21 Y CB -0.236 38.315 38.460 0.151 0.000 0.978 21 Y HN 0.036 nan 8.280 nan 0.000 0.513 22 I N -0.597 120.157 120.570 0.307 0.000 2.286 22 I HA -0.261 3.912 4.170 0.005 0.000 0.248 22 I C 2.610 178.912 176.117 0.308 0.000 1.115 22 I CA 1.552 63.002 61.300 0.250 0.000 1.392 22 I CB -0.705 37.433 38.000 0.230 0.000 1.065 22 I HN 0.281 nan 8.210 nan 0.000 0.418 23 G N -0.418 108.513 108.800 0.219 0.000 2.422 23 G HA2 -0.279 3.684 3.960 0.005 0.000 0.218 23 G HA3 -0.279 3.684 3.960 0.005 0.000 0.218 23 G C 1.411 176.410 174.900 0.164 0.000 1.146 23 G CA 0.643 45.836 45.100 0.155 0.000 0.769 23 G HN 0.288 nan 8.290 nan 0.000 0.547 24 Y N 1.184 121.575 120.300 0.152 0.000 2.293 24 Y HA 0.120 4.672 4.550 0.005 0.000 0.291 24 Y C 3.037 179.012 175.900 0.125 0.000 1.137 24 Y CA 0.285 58.455 58.100 0.117 0.000 1.202 24 Y CB -0.515 37.997 38.460 0.086 0.000 0.990 24 Y HN 0.266 nan 8.280 nan 0.000 0.537 25 A N -0.498 122.488 122.820 0.278 0.000 1.898 25 A HA -0.188 4.135 4.320 0.005 0.000 0.216 25 A C 2.131 179.792 177.584 0.128 0.000 1.181 25 A CA 1.180 53.302 52.037 0.142 0.000 0.620 25 A CB -1.157 17.873 19.000 0.050 0.000 0.819 25 A HN 0.602 nan 8.150 nan 0.000 0.442 26 W N 0.034 121.376 121.300 0.071 0.000 2.358 26 W HA -0.157 4.506 4.660 0.004 0.000 0.303 26 W C 2.700 179.247 176.519 0.047 0.000 1.208 26 W CA 1.761 59.132 57.345 0.044 0.000 1.274 26 W CB -0.558 28.917 29.460 0.025 0.000 1.138 26 W HN 0.460 nan 8.180 nan 0.000 0.515 27 A N -0.349 122.642 122.820 0.285 0.000 1.969 27 A HA -0.207 4.116 4.320 0.005 0.000 0.218 27 A C 1.958 179.633 177.584 0.151 0.000 1.169 27 A CA 1.637 53.790 52.037 0.194 0.000 0.635 27 A CB -0.828 18.281 19.000 0.182 0.000 0.810 27 A HN 0.290 nan 8.150 nan 0.000 0.445 28 M N -0.365 119.323 119.600 0.147 0.000 2.132 28 M HA -0.103 4.380 4.480 0.005 0.000 0.263 28 M C 1.751 178.093 176.300 0.071 0.000 1.065 28 M CA 1.617 56.975 55.300 0.096 0.000 1.122 28 M CB -0.069 32.581 32.600 0.082 0.000 1.365 28 M HN 0.214 nan 8.290 nan 0.000 0.411 29 V N -0.642 119.314 119.914 0.070 0.000 2.809 29 V HA -0.167 3.955 4.120 0.005 0.000 0.256 29 V C 2.231 178.367 176.094 0.071 0.000 1.080 29 V CA 0.986 63.314 62.300 0.047 0.000 1.102 29 V CB -0.602 31.227 31.823 0.009 0.000 0.705 29 V HN 0.342 nan 8.190 nan 0.000 0.475 30 V N 0.019 119.996 119.914 0.106 0.000 2.407 30 V HA -0.219 3.904 4.120 0.005 0.000 0.248 30 V C 2.423 178.559 176.094 0.070 0.000 1.055 30 V CA 1.956 64.316 62.300 0.100 0.000 1.049 30 V CB -0.261 31.628 31.823 0.110 0.000 0.662 30 V HN 0.446 nan 8.190 nan 0.000 0.455 31 V N -0.218 119.735 119.914 0.065 0.000 2.358 31 V HA -0.224 3.899 4.120 0.005 0.000 0.246 31 V C 2.143 178.259 176.094 0.036 0.000 1.047 31 V CA 2.060 64.388 62.300 0.047 0.000 1.035 31 V CB -0.464 31.386 31.823 0.045 0.000 0.658 31 V HN 0.441 nan 8.190 nan 0.000 0.452 32 I N -0.222 120.368 120.570 0.034 0.000 2.286 32 I HA -0.180 3.993 4.170 0.005 0.000 0.248 32 I C 2.282 178.412 176.117 0.022 0.000 1.115 32 I CA 1.181 62.493 61.300 0.021 0.000 1.392 32 I CB -0.334 37.675 38.000 0.015 0.000 1.065 32 I HN 0.159 nan 8.210 nan 0.000 0.418 33 V N 0.813 120.746 119.914 0.033 0.000 2.591 33 V HA -0.067 4.056 4.120 0.005 0.000 0.249 33 V C 2.557 178.674 176.094 0.038 0.000 1.053 33 V CA 1.731 64.052 62.300 0.035 0.000 1.068 33 V CB -0.940 30.910 31.823 0.045 0.000 0.689 33 V HN 0.528 nan 8.190 nan 0.000 0.462 34 G N 0.072 108.896 108.800 0.041 0.000 2.422 34 G HA2 -0.226 3.737 3.960 0.005 0.000 0.218 34 G HA3 -0.226 3.737 3.960 0.005 0.000 0.218 34 G C 1.764 176.686 174.900 0.037 0.000 1.146 34 G CA 1.076 46.202 45.100 0.043 0.000 0.769 34 G HN 0.578 nan 8.290 nan 0.000 0.547 35 A N 0.327 123.163 122.820 0.025 0.000 1.902 35 A HA -0.019 4.304 4.320 0.005 0.000 0.217 35 A C 2.526 180.117 177.584 0.011 0.000 1.181 35 A CA 2.447 54.489 52.037 0.009 0.000 0.623 35 A CB -0.878 18.121 19.000 -0.003 0.000 0.818 35 A HN 0.294 nan 8.150 nan 0.000 0.443 36 T N 0.050 114.616 114.554 0.019 0.000 2.904 36 T HA 0.023 4.376 4.350 0.005 0.000 0.267 36 T C 1.737 176.461 174.700 0.041 0.000 1.059 36 T CA 1.247 63.360 62.100 0.022 0.000 1.137 36 T CB -0.303 68.577 68.868 0.021 0.000 0.879 36 T HN 0.419 nan 8.240 nan 0.000 0.467 37 I N 1.126 121.726 120.570 0.050 0.000 2.286 37 I HA -0.021 4.152 4.170 0.005 0.000 0.245 37 I C 2.857 179.030 176.117 0.092 0.000 1.104 37 I CA 1.055 62.394 61.300 0.065 0.000 1.397 37 I CB -0.589 37.447 38.000 0.061 0.000 1.072 37 I HN 0.293 nan 8.210 nan 0.000 0.417 38 G N 1.312 110.169 108.800 0.094 0.000 2.404 38 G HA2 -0.168 3.795 3.960 0.005 0.000 0.215 38 G HA3 -0.168 3.795 3.960 0.005 0.000 0.215 38 G C 1.685 176.719 174.900 0.224 0.000 1.174 38 G CA 0.507 45.697 45.100 0.150 0.000 0.780 38 G HN 0.279 nan 8.290 nan 0.000 0.537 39 I N 0.301 120.930 120.570 0.098 0.000 2.315 39 I HA -0.104 4.069 4.170 0.005 0.000 0.248 39 I C 2.568 178.751 176.117 0.109 0.000 1.117 39 I CA 0.866 62.176 61.300 0.017 0.000 1.404 39 I CB -0.061 37.889 38.000 -0.083 0.000 1.071 39 I HN 0.003 nan 8.210 nan 0.000 0.419 40 K N 0.722 121.184 120.400 0.103 0.000 2.217 40 K HA 0.021 4.344 4.320 0.005 0.000 0.202 40 K C 2.067 178.762 176.600 0.158 0.000 1.051 40 K CA 0.899 57.251 56.287 0.109 0.000 0.952 40 K CB -0.361 32.185 32.500 0.077 0.000 0.736 40 K HN 0.353 nan 8.250 nan 0.000 0.453 41 L N -0.260 121.074 121.223 0.184 0.000 2.131 41 L HA -0.158 4.185 4.340 0.005 0.000 0.210 41 L C 2.151 179.179 176.870 0.263 0.000 1.092 41 L CA 1.070 56.041 54.840 0.219 0.000 0.759 41 L CB -0.354 41.814 42.059 0.181 0.000 0.903 41 L HN 0.012 nan 8.230 nan 0.000 0.435 42 F N 0.235 120.193 119.950 0.013 0.000 2.134 42 F HA -0.205 4.323 4.527 0.002 0.000 0.299 42 F C 2.544 178.388 175.800 0.073 0.000 1.097 42 F CA 1.234 59.208 58.000 -0.044 0.000 1.264 42 F CB -0.345 38.605 39.000 -0.084 0.000 1.001 42 F HN -0.098 nan 8.300 nan 0.000 0.479 43 K N 0.350 120.901 120.400 0.251 0.000 2.147 43 K HA -0.129 4.194 4.320 0.005 0.000 0.205 43 K C 1.994 178.696 176.600 0.171 0.000 1.049 43 K CA 0.915 57.304 56.287 0.171 0.000 0.936 43 K CB -0.329 32.240 32.500 0.115 0.000 0.722 43 K HN 0.178 nan 8.250 nan 0.000 0.446 44 K N 0.187 120.709 120.400 0.203 0.000 2.057 44 K HA -0.070 4.253 4.320 0.005 0.000 0.207 44 K C 2.188 178.889 176.600 0.169 0.000 1.049 44 K CA 1.055 57.442 56.287 0.166 0.000 0.931 44 K CB -0.505 32.095 32.500 0.168 0.000 0.714 44 K HN 0.079 nan 8.250 nan 0.000 0.440 45 F N 1.837 121.789 119.950 0.003 0.000 2.134 45 F HA -0.171 4.358 4.527 0.004 0.000 0.299 45 F C 2.552 178.352 175.800 0.001 0.000 1.097 45 F CA 1.249 59.237 58.000 -0.019 0.000 1.264 45 F CB -1.094 37.866 39.000 -0.066 0.000 1.001 45 F HN 0.030 nan 8.300 nan 0.000 0.479 46 T N -0.930 113.750 114.554 0.210 0.000 2.737 46 T HA -0.201 4.152 4.350 0.005 0.000 0.269 46 T C 2.262 177.010 174.700 0.080 0.000 1.040 46 T CA 1.830 64.007 62.100 0.128 0.000 1.142 46 T CB -0.412 68.525 68.868 0.115 0.000 0.861 46 T HN 0.195 nan 8.240 nan 0.000 0.456 47 S N 0.678 116.420 115.700 0.070 0.000 2.387 47 S HA -0.037 4.436 4.470 0.005 0.000 0.226 47 S C 2.121 176.724 174.600 0.006 0.000 1.026 47 S CA 0.693 58.913 58.200 0.034 0.000 0.972 47 S CB -0.073 63.144 63.200 0.029 0.000 0.814 47 S HN 0.367 nan 8.310 nan 0.000 0.477 48 K N 2.182 122.572 120.400 -0.017 0.000 2.097 48 K HA 0.149 4.471 4.320 0.005 0.000 0.205 48 K C 2.194 178.776 176.600 -0.030 0.000 1.050 48 K CA 1.191 57.444 56.287 -0.056 0.000 0.938 48 K CB -0.913 31.501 32.500 -0.144 0.000 0.718 48 K HN 0.364 nan 8.250 nan 0.000 0.442 49 A N 1.410 124.229 122.820 -0.001 0.000 1.930 49 A HA -0.045 4.278 4.320 0.005 0.000 0.217 49 A C 1.525 179.116 177.584 0.012 0.000 1.175 49 A CA 0.884 52.929 52.037 0.013 0.000 0.627 49 A CB -0.325 18.700 19.000 0.041 0.000 0.815 49 A HN 0.231 nan 8.150 nan 0.000 0.443 50 S N 0.000 115.709 115.700 0.016 0.000 0.000 50 S HA 0.000 4.473 4.470 0.005 0.000 0.000 50 S CA 0.000 58.209 58.200 0.014 0.000 0.000 50 S CB 0.000 63.211 63.200 0.019 0.000 0.000 50 S HN 0.000 nan 8.310 nan 0.000 0.000