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 2uuy_1_B DATA FIRST_RESID 24 DATA SEQUENCE cTVPIGWSEP VKGLcKARFT RYYcMGNccK VYEGcYTGGY SRMGEcARNc DATA SEQUENCE PA 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 24 c HA 0.000 nan 4.570 nan 0.000 0.325 24 c C 0.000 174.048 174.090 -0.070 0.000 1.270 24 c CA 0.000 56.298 56.329 -0.051 0.000 1.963 24 c CB 0.000 42.491 42.510 -0.032 0.000 2.134 25 T N 4.294 118.796 114.554 -0.086 0.000 2.767 25 T HA 0.670 5.022 4.350 0.003 0.000 0.284 25 T C -0.406 174.206 174.700 -0.146 0.000 0.973 25 T CA -0.322 61.722 62.100 -0.093 0.000 0.996 25 T CB 0.852 69.677 68.868 -0.071 0.000 0.927 25 T HN 0.808 nan 8.240 nan 0.000 0.456 26 V N 8.160 127.993 119.914 -0.134 0.000 2.407 26 V HA 0.437 4.559 4.120 0.003 0.000 0.278 26 V C -1.532 174.499 176.094 -0.106 0.000 1.037 26 V CA -1.551 60.630 62.300 -0.198 0.000 0.900 26 V CB 0.842 32.608 31.823 -0.096 0.000 0.983 26 V HN 0.871 nan 8.190 nan 0.000 0.459 27 P HA 0.325 nan 4.420 nan 0.000 0.274 27 P C -0.128 177.238 177.300 0.110 0.000 1.231 27 P CA -0.435 62.673 63.100 0.013 0.000 0.790 27 P CB 0.906 32.630 31.700 0.041 0.000 0.951 28 I N 0.797 121.420 120.570 0.087 0.000 2.775 28 I HA 0.061 4.233 4.170 0.003 0.000 0.290 28 I C 1.733 177.931 176.117 0.134 0.000 1.203 28 I CA 1.611 62.969 61.300 0.096 0.000 1.433 28 I CB -0.472 37.565 38.000 0.062 0.000 1.354 28 I HN 0.832 nan 8.210 nan 0.000 0.579 29 G N 5.036 113.917 108.800 0.135 0.000 2.234 29 G HA2 -0.250 3.712 3.960 0.003 0.000 0.235 29 G HA3 -0.250 3.712 3.960 0.003 0.000 0.235 29 G C 0.170 175.165 174.900 0.158 0.000 0.997 29 G CA -0.427 44.745 45.100 0.120 0.000 0.623 29 G HN 0.663 nan 8.290 nan 0.000 0.514 30 W N 2.277 123.587 121.300 0.018 0.000 2.170 30 W HA 0.549 5.211 4.660 0.004 0.000 0.342 30 W C -0.019 176.507 176.519 0.012 0.000 1.294 30 W CA 0.734 58.090 57.345 0.018 0.000 1.246 30 W CB 0.814 30.291 29.460 0.028 0.000 1.156 30 W HN 0.130 nan 8.180 nan 0.000 0.572 31 S N 4.575 120.121 115.700 -0.256 0.000 2.448 31 S HA 0.124 4.595 4.470 0.003 0.000 0.279 31 S C -0.097 174.512 174.600 0.014 0.000 1.195 31 S CA -0.324 57.796 58.200 -0.133 0.000 1.051 31 S CB 0.690 63.755 63.200 -0.226 0.000 0.948 31 S HN 0.335 nan 8.310 nan 0.000 0.493 32 E N 2.870 123.104 120.200 0.056 0.000 2.267 32 E HA 0.350 4.702 4.350 0.003 0.000 0.258 32 E C -2.395 174.082 176.600 -0.205 0.000 1.074 32 E CA -2.321 54.068 56.400 -0.018 0.000 0.915 32 E CB 0.217 29.957 29.700 0.067 0.000 1.186 32 E HN 0.284 nan 8.360 nan 0.000 0.439 33 P HA -0.018 nan 4.420 nan 0.000 0.268 33 P C -0.839 176.374 177.300 -0.145 0.000 1.205 33 P CA -0.060 62.736 63.100 -0.508 0.000 0.771 33 P CB 0.402 31.344 31.700 -1.262 0.000 0.858 34 V N 4.185 124.071 119.914 -0.047 0.000 2.529 34 V HA -0.034 4.088 4.120 0.003 0.000 0.292 34 V C 0.928 177.044 176.094 0.037 0.000 1.028 34 V CA 0.245 62.548 62.300 0.004 0.000 1.074 34 V CB -0.333 31.488 31.823 -0.003 0.000 0.958 34 V HN 0.468 nan 8.190 nan 0.000 0.481 35 K N 4.014 124.412 120.400 -0.004 0.000 2.379 35 K HA 0.327 4.649 4.320 0.003 0.000 0.284 35 K C 0.745 177.236 176.600 -0.181 0.000 1.044 35 K CA 0.074 56.261 56.287 -0.166 0.000 0.974 35 K CB 0.649 33.093 32.500 -0.094 0.000 0.962 35 K HN 0.901 nan 8.250 nan 0.000 0.474 36 G N 2.176 110.803 108.800 -0.288 0.000 2.527 36 G HA2 0.090 4.052 3.960 0.003 0.000 0.248 36 G HA3 0.090 4.052 3.960 0.003 0.000 0.248 36 G C 0.879 175.704 174.900 -0.125 0.000 1.231 36 G CA -0.576 44.430 45.100 -0.156 0.000 0.838 36 G HN 0.610 nan 8.290 nan 0.000 0.570 37 L N 0.767 121.947 121.223 -0.071 0.000 2.240 37 L HA 0.046 4.388 4.340 0.003 0.000 0.211 37 L C 2.183 179.020 176.870 -0.054 0.000 1.106 37 L CA 0.091 54.898 54.840 -0.055 0.000 0.793 37 L CB -0.788 41.250 42.059 -0.035 0.000 0.927 37 L HN 0.702 nan 8.230 nan 0.000 0.446 38 c N 0.369 118.939 118.600 -0.049 0.000 2.745 38 c HA 0.064 4.636 4.570 0.003 0.000 0.387 38 c C 1.224 175.268 174.090 -0.078 0.000 1.312 38 c CA -0.671 55.631 56.329 -0.046 0.000 2.204 38 c CB 0.142 42.643 42.510 -0.015 0.000 2.686 38 c HN 0.351 nan 8.230 nan 0.000 0.705 39 K N 1.538 121.889 120.400 -0.082 0.000 2.681 39 K HA 0.400 4.722 4.320 0.003 0.000 0.211 39 K C 0.573 177.082 176.600 -0.151 0.000 1.075 39 K CA -0.033 56.194 56.287 -0.100 0.000 1.141 39 K CB 0.350 32.807 32.500 -0.071 0.000 0.896 39 K HN 0.810 nan 8.250 nan 0.000 0.470 40 A N 1.325 124.008 122.820 -0.230 0.000 2.332 40 A HA 0.284 4.606 4.320 0.003 0.000 0.258 40 A C 0.107 177.461 177.584 -0.384 0.000 1.087 40 A CA -0.291 51.480 52.037 -0.443 0.000 0.802 40 A CB 0.433 18.888 19.000 -0.909 0.000 1.042 40 A HN 0.243 nan 8.150 nan 0.000 0.489 41 R N 1.970 122.234 120.500 -0.394 0.000 2.664 41 R HA 0.289 4.631 4.340 0.003 0.000 0.281 41 R C -1.702 174.503 176.300 -0.159 0.000 1.383 41 R CA -0.264 55.723 56.100 -0.189 0.000 1.563 41 R CB -0.522 29.727 30.300 -0.085 0.000 1.131 41 R HN 0.552 nan 8.270 nan 0.000 0.599 42 F N 0.388 120.389 119.950 0.085 0.000 2.410 42 F HA 0.255 4.783 4.527 0.002 0.000 0.334 42 F C 1.242 177.104 175.800 0.104 0.000 1.134 42 F CA 0.139 58.194 58.000 0.091 0.000 1.227 42 F CB 0.900 39.964 39.000 0.106 0.000 1.194 42 F HN 0.029 nan 8.300 nan 0.000 0.571 43 T N 4.750 119.456 114.554 0.252 0.000 2.743 43 T HA 0.509 4.861 4.350 0.003 0.000 0.292 43 T C -0.118 174.560 174.700 -0.038 0.000 0.972 43 T CA -0.769 61.365 62.100 0.057 0.000 0.967 43 T CB 0.339 69.205 68.868 -0.004 0.000 0.926 43 T HN 0.247 nan 8.240 nan 0.000 0.459 44 R N 2.331 122.773 120.500 -0.097 0.000 2.807 44 R HA 0.456 4.798 4.340 0.003 0.000 0.276 44 R C -1.461 174.691 176.300 -0.247 0.000 0.979 44 R CA -0.864 55.172 56.100 -0.107 0.000 0.928 44 R CB 1.424 31.766 30.300 0.071 0.000 1.191 44 R HN 0.569 nan 8.270 nan 0.000 0.471 45 Y N 0.968 121.352 120.300 0.141 0.000 2.328 45 Y HA 0.432 4.982 4.550 0.001 0.000 0.337 45 Y C -0.419 175.614 175.900 0.222 0.000 0.966 45 Y CA -0.568 57.657 58.100 0.209 0.000 1.136 45 Y CB 1.426 39.965 38.460 0.132 0.000 1.170 45 Y HN 0.396 nan 8.280 nan 0.000 0.470 46 Y N 1.096 121.603 120.300 0.345 0.000 2.446 46 Y HA 0.397 4.948 4.550 0.002 0.000 0.345 46 Y C -0.161 175.888 175.900 0.249 0.000 0.984 46 Y CA -1.126 57.133 58.100 0.265 0.000 1.058 46 Y CB 1.572 40.068 38.460 0.059 0.000 1.220 46 Y HN 0.640 nan 8.280 nan 0.000 0.455 47 c N 6.239 125.068 118.600 0.380 0.000 2.555 47 c HA 0.376 4.948 4.570 0.003 0.000 0.385 47 c C -0.308 173.944 174.090 0.271 0.000 1.296 47 c CA -0.565 55.917 56.329 0.254 0.000 1.757 47 c CB -1.566 41.067 42.510 0.205 0.000 2.445 47 c HN 0.609 nan 8.230 nan 0.000 0.571 48 M N 7.064 126.779 119.600 0.192 0.000 2.158 48 M HA 0.308 4.790 4.480 0.003 0.000 0.326 48 M C 0.989 177.230 176.300 -0.098 0.000 1.014 48 M CA 0.575 55.959 55.300 0.139 0.000 0.961 48 M CB 0.100 32.726 32.600 0.043 0.000 1.327 48 M HN 1.176 nan 8.290 nan 0.000 0.393 49 G N 3.659 112.538 108.800 0.131 0.000 2.720 49 G HA2 -0.352 3.610 3.960 0.003 0.000 0.293 49 G HA3 -0.352 3.610 3.960 0.003 0.000 0.293 49 G C 0.838 175.745 174.900 0.012 0.000 1.256 49 G CA 0.466 45.581 45.100 0.025 0.000 0.974 49 G HN 0.523 nan 8.290 nan 0.000 0.551 50 N N 1.103 119.756 118.700 -0.079 0.000 2.424 50 N HA 0.202 4.944 4.740 0.003 0.000 0.178 50 N C 0.797 176.288 175.510 -0.032 0.000 1.060 50 N CA 1.398 54.424 53.050 -0.040 0.000 0.901 50 N CB -0.257 38.194 38.487 -0.061 0.000 0.979 50 N HN 1.190 nan 8.380 nan 0.000 0.451 51 c N -1.950 116.627 118.600 -0.038 0.000 3.173 51 c HA 0.646 5.218 4.570 0.003 0.000 0.310 51 c C 0.054 174.158 174.090 0.023 0.000 1.306 51 c CA -1.727 54.590 56.329 -0.021 0.000 1.426 51 c CB 0.650 43.135 42.510 -0.041 0.000 1.800 51 c HN 0.144 nan 8.230 nan 0.000 0.470 52 c N 2.171 120.795 118.600 0.041 0.000 2.452 52 c HA 0.746 5.318 4.570 0.003 0.000 0.379 52 c C 0.251 174.427 174.090 0.144 0.000 1.275 52 c CA 0.119 56.520 56.329 0.119 0.000 2.056 52 c CB 0.015 42.578 42.510 0.089 0.000 2.506 52 c HN 1.011 nan 8.230 nan 0.000 0.560 53 K N 2.034 122.568 120.400 0.224 0.000 2.318 53 K HA 0.669 4.991 4.320 0.003 0.000 0.249 53 K C -1.088 175.602 176.600 0.151 0.000 0.942 53 K CA -0.473 55.891 56.287 0.128 0.000 0.808 53 K CB 1.348 33.864 32.500 0.025 0.000 1.189 53 K HN 0.492 nan 8.250 nan 0.000 0.428 54 V N 3.931 123.826 119.914 -0.033 0.000 2.614 54 V HA 0.198 4.320 4.120 0.003 0.000 0.291 54 V C -0.862 174.956 176.094 -0.460 0.000 1.049 54 V CA -0.010 62.172 62.300 -0.196 0.000 1.038 54 V CB 0.199 31.923 31.823 -0.165 0.000 0.980 54 V HN 0.609 nan 8.190 nan 0.000 0.481 55 Y N 2.280 122.466 120.300 -0.189 0.000 2.391 55 Y HA 0.513 5.066 4.550 0.005 0.000 0.341 55 Y C 0.228 176.075 175.900 -0.088 0.000 0.965 55 Y CA -0.734 57.212 58.100 -0.257 0.000 1.067 55 Y CB 1.958 39.983 38.460 -0.726 0.000 1.199 55 Y HN 0.600 nan 8.280 nan 0.000 0.450 56 E N 2.138 122.457 120.200 0.199 0.000 2.185 56 E HA 0.678 5.030 4.350 0.003 0.000 0.261 56 E C -0.133 176.704 176.600 0.395 0.000 0.879 56 E CA -0.567 55.980 56.400 0.246 0.000 0.756 56 E CB 1.918 31.678 29.700 0.100 0.000 1.152 56 E HN 0.884 nan 8.360 nan 0.000 0.416 57 G N 0.888 109.911 108.800 0.372 0.000 2.356 57 G HA2 -0.109 3.853 3.960 0.003 0.000 0.266 57 G HA3 -0.109 3.853 3.960 0.003 0.000 0.266 57 G C -1.203 173.696 174.900 -0.001 0.000 1.312 57 G CA -0.674 44.489 45.100 0.104 0.000 0.922 57 G HN 0.546 nan 8.290 nan 0.000 0.480 58 c N 1.859 120.283 118.600 -0.294 0.000 2.615 58 c HA 0.749 5.321 4.570 0.003 0.000 0.503 58 c C -0.816 173.163 174.090 -0.185 0.000 1.039 58 c CA -0.805 55.444 56.329 -0.135 0.000 1.226 58 c CB -3.002 39.418 42.510 -0.151 0.000 1.447 58 c HN 0.365 nan 8.230 nan 0.000 0.572 59 Y N 1.863 122.347 120.300 0.305 0.000 2.350 59 Y HA 0.393 4.945 4.550 0.002 0.000 0.338 59 Y C 1.468 177.479 175.900 0.185 0.000 0.961 59 Y CA -0.520 57.730 58.100 0.250 0.000 1.100 59 Y CB 1.805 40.458 38.460 0.322 0.000 1.179 59 Y HN 0.520 nan 8.280 nan 0.000 0.454 60 T N -2.014 112.686 114.554 0.242 0.000 3.001 60 T HA 0.322 4.674 4.350 0.003 0.000 0.251 60 T C 0.966 175.658 174.700 -0.013 0.000 1.040 60 T CA 0.311 62.437 62.100 0.042 0.000 0.985 60 T CB 0.061 68.936 68.868 0.012 0.000 1.011 60 T HN 0.708 nan 8.240 nan 0.000 0.509 61 G N 0.479 109.327 108.800 0.080 0.000 2.509 61 G HA2 0.528 4.490 3.960 0.003 0.000 0.269 61 G HA3 0.528 4.490 3.960 0.003 0.000 0.269 61 G C 0.801 175.303 174.900 -0.663 0.000 1.416 61 G CA -0.116 44.902 45.100 -0.137 0.000 1.052 61 G HN 0.920 nan 8.290 nan 0.000 0.542 62 G N -1.445 106.719 108.800 -1.060 0.000 2.574 62 G HA2 -0.144 3.818 3.960 0.003 0.000 0.282 62 G HA3 -0.144 3.818 3.960 0.003 0.000 0.282 62 G C -0.582 173.788 174.900 -0.882 0.000 1.257 62 G CA 0.673 45.070 45.100 -1.172 0.000 0.956 62 G HN 0.983 nan 8.290 nan 0.000 0.560 63 Y N -0.291 119.869 120.300 -0.233 0.000 2.462 63 Y HA 0.541 5.093 4.550 0.003 0.000 0.346 63 Y C 1.423 177.361 175.900 0.062 0.000 0.976 63 Y CA -0.067 58.003 58.100 -0.051 0.000 1.044 63 Y CB 2.372 40.836 38.460 0.006 0.000 1.230 63 Y HN 0.766 nan 8.280 nan 0.000 0.455 64 S N 0.484 116.292 115.700 0.181 0.000 2.470 64 S HA 0.154 4.626 4.470 0.003 0.000 0.225 64 S C 0.494 175.289 174.600 0.326 0.000 1.006 64 S CA 0.153 58.476 58.200 0.205 0.000 0.934 64 S CB -0.011 63.245 63.200 0.094 0.000 0.778 64 S HN 0.549 nan 8.310 nan 0.000 0.517 65 R N 0.399 121.041 120.500 0.237 0.000 2.445 65 R HA 0.526 4.868 4.340 0.003 0.000 0.308 65 R C 0.707 176.908 176.300 -0.164 0.000 0.961 65 R CA -0.520 55.613 56.100 0.055 0.000 0.862 65 R CB 1.011 31.318 30.300 0.012 0.000 1.144 65 R HN 0.159 nan 8.270 nan 0.000 0.447 66 M N 2.163 121.356 119.600 -0.678 0.000 2.106 66 M HA -0.044 4.438 4.480 0.003 0.000 0.259 66 M C 1.542 177.611 176.300 -0.385 0.000 1.068 66 M CA 2.403 57.192 55.300 -0.851 0.000 1.100 66 M CB -0.662 31.355 32.600 -0.972 0.000 1.351 66 M HN 0.778 nan 8.290 nan 0.000 0.404 67 G N -0.720 107.918 108.800 -0.271 0.000 2.422 67 G HA2 -0.151 3.811 3.960 0.003 0.000 0.218 67 G HA3 -0.151 3.811 3.960 0.003 0.000 0.218 67 G C 1.418 176.197 174.900 -0.202 0.000 1.140 67 G CA 0.670 45.654 45.100 -0.194 0.000 0.775 67 G HN 0.498 nan 8.290 nan 0.000 0.545 68 E N -0.012 120.070 120.200 -0.197 0.000 2.107 68 E HA -0.093 4.259 4.350 0.003 0.000 0.191 68 E C 2.519 178.726 176.600 -0.656 0.000 0.982 68 E CA 0.605 56.865 56.400 -0.232 0.000 0.809 68 E CB -0.717 28.973 29.700 -0.017 0.000 0.756 68 E HN 0.386 nan 8.360 nan 0.000 0.459 69 c N 1.090 119.206 118.600 -0.806 0.000 2.432 69 c HA -0.048 4.524 4.570 0.003 0.000 0.277 69 c C 2.915 176.694 174.090 -0.517 0.000 1.249 69 c CA 1.356 57.043 56.329 -1.070 0.000 1.725 69 c CB -0.979 41.327 42.510 -0.340 0.000 2.028 69 c HN 0.472 nan 8.230 nan 0.000 0.477 70 A N 1.562 124.195 122.820 -0.312 0.000 1.933 70 A HA -0.193 4.129 4.320 0.003 0.000 0.218 70 A C 2.267 179.754 177.584 -0.161 0.000 1.175 70 A CA 1.777 53.703 52.037 -0.186 0.000 0.628 70 A CB -0.741 18.169 19.000 -0.150 0.000 0.814 70 A HN 0.861 nan 8.150 nan 0.000 0.444 71 R N -0.967 119.424 120.500 -0.182 0.000 2.316 71 R HA 0.074 4.416 4.340 0.003 0.000 0.202 71 R C 0.131 176.364 176.300 -0.111 0.000 1.029 71 R CA 1.192 57.218 56.100 -0.124 0.000 1.018 71 R CB -0.304 29.934 30.300 -0.103 0.000 0.888 71 R HN 0.332 nan 8.270 nan 0.000 0.471 72 N N 0.206 118.803 118.700 -0.171 0.000 2.321 72 N HA 0.085 4.827 4.740 0.003 0.000 0.242 72 N C -1.196 174.287 175.510 -0.046 0.000 1.141 72 N CA -0.060 52.931 53.050 -0.098 0.000 0.864 72 N CB 0.977 39.397 38.487 -0.112 0.000 1.100 72 N HN 0.140 nan 8.380 nan 0.000 0.510 73 c N 2.046 120.616 118.600 -0.049 0.000 2.551 73 c HA 0.476 5.048 4.570 0.003 0.000 0.332 73 c C -2.215 171.874 174.090 -0.001 0.000 1.139 73 c CA -1.382 54.945 56.329 -0.003 0.000 1.328 73 c CB 1.040 43.542 42.510 -0.014 0.000 1.903 73 c HN 0.237 nan 8.230 nan 0.000 0.459 74 P HA 0.554 nan 4.420 nan 0.000 0.273 74 P C -0.616 176.721 177.300 0.062 0.000 1.250 74 P CA 0.085 63.218 63.100 0.056 0.000 0.793 74 P CB 0.992 32.728 31.700 0.060 0.000 1.011 75 A N 0.000 122.875 122.820 0.091 0.000 2.254 75 A HA 0.000 4.322 4.320 0.003 0.000 0.244 75 A CA 0.000 52.088 52.037 0.085 0.000 0.836 75 A CB 0.000 19.055 19.000 0.092 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486