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 3dm1_1_A DATA FIRST_RESID 29 DATA SEQUENCE EFVVEKVLDR RVVNGKVEYF LKWKGFTDAD NTWEPEENLD CPELIEAFLN DATA SEQUENCE SQ 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 29 E HA 0.000 nan 4.350 nan 0.000 0.291 29 E C 0.000 176.362 176.600 -0.397 0.000 1.382 29 E CA 0.000 56.328 56.400 -0.119 0.000 0.976 29 E CB 0.000 29.683 29.700 -0.027 0.000 0.812 30 F N -0.024 119.960 119.950 0.056 0.000 2.613 30 F HA 0.411 4.939 4.527 0.003 0.000 0.314 30 F C -0.063 175.940 175.800 0.339 0.000 1.075 30 F CA -1.080 56.992 58.000 0.120 0.000 0.945 30 F CB 1.583 40.490 39.000 -0.155 0.000 1.310 30 F HN 0.154 nan 8.300 nan 0.000 0.467 31 V N 2.798 122.995 119.914 0.471 0.000 2.715 31 V HA 0.208 4.329 4.120 0.003 0.000 0.299 31 V C -0.193 176.112 176.094 0.351 0.000 1.054 31 V CA -0.527 61.963 62.300 0.317 0.000 1.077 31 V CB 1.141 33.095 31.823 0.218 0.000 0.972 31 V HN 0.458 nan 8.190 nan 0.000 0.484 32 V N 4.481 124.459 119.914 0.108 0.000 2.407 32 V HA 0.216 4.337 4.120 0.003 0.000 0.278 32 V C 1.014 177.043 176.094 -0.108 0.000 1.037 32 V CA -0.064 62.149 62.300 -0.146 0.000 0.900 32 V CB 1.299 32.952 31.823 -0.284 0.000 0.983 32 V HN 1.052 nan 8.190 nan 0.000 0.459 33 E N 4.428 124.547 120.200 -0.136 0.000 2.102 33 E HA 0.048 4.399 4.350 0.003 0.000 0.190 33 E C 0.417 176.926 176.600 -0.152 0.000 0.971 33 E CA 0.613 56.955 56.400 -0.096 0.000 0.821 33 E CB 0.453 30.119 29.700 -0.056 0.000 0.777 33 E HN 0.789 nan 8.360 nan 0.000 0.460 34 K N -0.901 119.363 120.400 -0.227 0.000 2.568 34 K HA 0.416 4.737 4.320 0.003 0.000 0.273 34 K C -1.384 175.037 176.600 -0.298 0.000 0.951 34 K CA -0.864 55.286 56.287 -0.228 0.000 0.854 34 K CB 2.073 34.468 32.500 -0.176 0.000 1.424 34 K HN -0.162 nan 8.250 nan 0.000 0.427 35 V N 3.426 123.191 119.914 -0.249 0.000 2.370 35 V HA 0.222 4.344 4.120 0.003 0.000 0.279 35 V C 0.600 176.611 176.094 -0.139 0.000 1.029 35 V CA -0.492 61.674 62.300 -0.224 0.000 0.870 35 V CB 0.968 32.673 31.823 -0.196 0.000 0.984 35 V HN 0.744 nan 8.190 nan 0.000 0.451 36 L N 2.585 123.734 121.223 -0.123 0.000 2.537 36 L HA 0.448 4.790 4.340 0.003 0.000 0.224 36 L C 0.316 177.240 176.870 0.089 0.000 1.065 36 L CA 0.545 55.374 54.840 -0.018 0.000 0.860 36 L CB 0.487 42.542 42.059 -0.008 0.000 1.086 36 L HN 0.634 nan 8.230 nan 0.000 0.482 37 D N -1.142 119.316 120.400 0.098 0.000 2.671 37 D HA 0.344 4.986 4.640 0.003 0.000 0.273 37 D C -1.417 175.052 176.300 0.281 0.000 1.264 37 D CA -0.557 53.550 54.000 0.178 0.000 0.788 37 D CB 1.998 42.912 40.800 0.190 0.000 1.324 37 D HN -0.206 nan 8.370 nan 0.000 0.424 38 R N 0.799 121.518 120.500 0.364 0.000 2.673 38 R HA 0.732 5.074 4.340 0.003 0.000 0.281 38 R C -1.014 175.440 176.300 0.256 0.000 0.991 38 R CA -0.682 55.607 56.100 0.315 0.000 0.896 38 R CB 1.779 32.203 30.300 0.205 0.000 1.201 38 R HN 0.643 nan 8.270 nan 0.000 0.457 39 R N 1.193 121.761 120.500 0.113 0.000 2.739 39 R HA 0.533 4.874 4.340 0.003 0.000 0.271 39 R C -1.808 174.408 176.300 -0.141 0.000 1.010 39 R CA -0.884 55.162 56.100 -0.090 0.000 0.897 39 R CB 1.854 31.930 30.300 -0.373 0.000 1.236 39 R HN 0.236 nan 8.270 nan 0.000 0.466 40 V N 1.930 121.763 119.914 -0.134 0.000 2.409 40 V HA 0.397 4.519 4.120 0.003 0.000 0.291 40 V C -0.717 175.302 176.094 -0.126 0.000 1.020 40 V CA -0.747 61.484 62.300 -0.115 0.000 0.848 40 V CB 1.772 33.549 31.823 -0.077 0.000 0.990 40 V HN 0.550 nan 8.190 nan 0.000 0.430 41 V N 4.728 124.572 119.914 -0.118 0.000 2.304 41 V HA 0.439 4.561 4.120 0.003 0.000 0.278 41 V C 0.649 176.699 176.094 -0.073 0.000 1.018 41 V CA 0.084 62.316 62.300 -0.113 0.000 0.814 41 V CB 0.965 32.707 31.823 -0.134 0.000 1.021 41 V HN 1.170 nan 8.190 nan 0.000 0.440 42 N N 3.470 122.132 118.700 -0.064 0.000 2.629 42 N HA -0.020 4.721 4.740 0.003 0.000 0.278 42 N C 1.690 177.179 175.510 -0.036 0.000 1.102 42 N CA 1.379 54.403 53.050 -0.044 0.000 0.759 42 N CB -1.406 37.059 38.487 -0.038 0.000 0.911 42 N HN 2.291 nan 8.380 nan 0.000 0.553 43 G N -2.284 106.496 108.800 -0.035 0.000 2.480 43 G HA2 0.107 4.069 3.960 0.003 0.000 0.246 43 G HA3 0.107 4.069 3.960 0.003 0.000 0.246 43 G C 0.751 175.634 174.900 -0.028 0.000 1.073 43 G CA 2.162 47.246 45.100 -0.026 0.000 0.643 43 G HN 2.381 nan 8.290 nan 0.000 0.525 44 K N 1.338 121.718 120.400 -0.034 0.000 2.316 44 K HA 0.711 5.033 4.320 0.003 0.000 0.289 44 K C 0.391 176.956 176.600 -0.058 0.000 1.070 44 K CA 0.209 56.478 56.287 -0.031 0.000 0.928 44 K CB 1.043 33.531 32.500 -0.020 0.000 1.039 44 K HN 1.062 nan 8.250 nan 0.000 0.480 45 V N 3.619 123.493 119.914 -0.065 0.000 2.555 45 V HA 0.219 4.340 4.120 0.003 0.000 0.286 45 V C 0.342 176.319 176.094 -0.196 0.000 1.044 45 V CA -0.253 61.954 62.300 -0.154 0.000 1.026 45 V CB 0.556 32.283 31.823 -0.160 0.000 0.981 45 V HN 0.961 nan 8.190 nan 0.000 0.480 46 E N 3.243 123.290 120.200 -0.255 0.000 2.369 46 E HA 0.636 4.988 4.350 0.003 0.000 0.270 46 E C -1.842 174.670 176.600 -0.147 0.000 0.909 46 E CA -0.761 55.594 56.400 -0.074 0.000 0.775 46 E CB 2.689 32.474 29.700 0.141 0.000 1.270 46 E HN 0.614 nan 8.360 nan 0.000 0.445 47 Y N 0.061 120.577 120.300 0.361 0.000 2.512 47 Y HA 0.384 4.936 4.550 0.002 0.000 0.348 47 Y C -0.778 175.099 175.900 -0.038 0.000 0.990 47 Y CA -1.059 57.168 58.100 0.211 0.000 1.033 47 Y CB 1.318 39.807 38.460 0.048 0.000 1.259 47 Y HN 0.445 nan 8.280 nan 0.000 0.461 48 F N 4.448 124.035 119.950 -0.605 0.000 2.375 48 F HA 0.507 5.035 4.527 0.002 0.000 0.362 48 F C -0.980 174.488 175.800 -0.554 0.000 1.129 48 F CA -1.225 56.125 58.000 -1.084 0.000 1.154 48 F CB -0.002 38.026 39.000 -1.619 0.000 1.205 48 F HN 0.302 nan 8.300 nan 0.000 0.513 49 L N 5.889 126.657 121.223 -0.759 0.000 2.295 49 L HA 0.418 4.759 4.340 0.003 0.000 0.285 49 L C -0.150 176.137 176.870 -0.973 0.000 1.035 49 L CA -1.027 53.302 54.840 -0.852 0.000 0.806 49 L CB 1.586 42.996 42.059 -1.081 0.000 1.214 49 L HN 0.456 nan 8.230 nan 0.000 0.426 50 K N 2.269 122.229 120.400 -0.733 0.000 2.234 50 K HA 0.276 4.598 4.320 0.003 0.000 0.282 50 K C -1.400 174.883 176.600 -0.527 0.000 1.039 50 K CA -0.313 55.665 56.287 -0.516 0.000 0.928 50 K CB 0.719 33.045 32.500 -0.290 0.000 1.039 50 K HN 0.326 nan 8.250 nan 0.000 0.470 51 W N 3.808 125.036 121.300 -0.121 0.000 2.417 51 W HA 0.322 4.983 4.660 0.002 0.000 0.317 51 W C 0.201 176.817 176.519 0.161 0.000 1.121 51 W CA -0.665 56.667 57.345 -0.022 0.000 1.208 51 W CB 0.849 30.183 29.460 -0.210 0.000 1.253 51 W HN 0.326 nan 8.180 nan 0.000 0.533 52 K N 1.599 122.242 120.400 0.404 0.000 2.368 52 K HA 0.280 4.602 4.320 0.003 0.000 0.282 52 K C 1.018 177.786 176.600 0.280 0.000 1.035 52 K CA 0.949 57.389 56.287 0.255 0.000 0.973 52 K CB 0.434 33.038 32.500 0.173 0.000 0.957 52 K HN 0.850 nan 8.250 nan 0.000 0.474 53 G N 3.388 112.245 108.800 0.095 0.000 2.160 53 G HA2 -0.266 3.696 3.960 0.003 0.000 0.251 53 G HA3 -0.266 3.696 3.960 0.003 0.000 0.251 53 G C -0.427 174.259 174.900 -0.356 0.000 1.008 53 G CA 0.115 45.149 45.100 -0.110 0.000 0.724 53 G HN 0.504 nan 8.290 nan 0.000 0.514 54 F N 0.186 120.164 119.950 0.046 0.000 2.577 54 F HA 0.668 5.197 4.527 0.003 0.000 0.318 54 F C 0.985 176.794 175.800 0.016 0.000 1.065 54 F CA -0.194 57.821 58.000 0.024 0.000 0.929 54 F CB 1.748 40.762 39.000 0.023 0.000 1.237 54 F HN 0.199 nan 8.300 nan 0.000 0.468 55 T N -2.732 111.930 114.554 0.180 0.000 2.788 55 T HA 0.130 4.482 4.350 0.003 0.000 0.280 55 T C 0.742 175.492 174.700 0.083 0.000 0.984 55 T CA -0.625 61.532 62.100 0.095 0.000 0.972 55 T CB 0.710 69.615 68.868 0.062 0.000 1.039 55 T HN 0.524 nan 8.240 nan 0.000 0.530 56 D N 0.603 121.027 120.400 0.040 0.000 2.221 56 D HA -0.103 4.539 4.640 0.003 0.000 0.204 56 D C 2.268 178.591 176.300 0.038 0.000 0.982 56 D CA 1.494 55.503 54.000 0.014 0.000 0.857 56 D CB -0.621 40.191 40.800 0.020 0.000 0.934 56 D HN 0.755 nan 8.370 nan 0.000 0.475 57 A N 0.752 123.607 122.820 0.058 0.000 2.076 57 A HA -0.175 4.147 4.320 0.003 0.000 0.220 57 A C 1.691 179.310 177.584 0.058 0.000 1.160 57 A CA 1.293 53.369 52.037 0.065 0.000 0.653 57 A CB -0.063 18.971 19.000 0.057 0.000 0.801 57 A HN 0.019 nan 8.150 nan 0.000 0.455 58 D N -0.056 120.376 120.400 0.053 0.000 2.349 58 D HA 0.029 4.671 4.640 0.003 0.000 0.214 58 D C -0.314 176.010 176.300 0.040 0.000 1.063 58 D CA -0.104 53.904 54.000 0.012 0.000 0.847 58 D CB -0.153 40.646 40.800 -0.000 0.000 0.933 58 D HN 0.289 nan 8.370 nan 0.000 0.513 59 N N 1.148 119.835 118.700 -0.021 0.000 2.407 59 N HA 0.022 4.764 4.740 0.003 0.000 0.250 59 N C 0.403 175.854 175.510 -0.097 0.000 1.236 59 N CA 0.633 53.531 53.050 -0.253 0.000 0.879 59 N CB 0.749 38.768 38.487 -0.781 0.000 1.088 59 N HN 0.058 nan 8.380 nan 0.000 0.450 60 T N -2.669 111.835 114.554 -0.084 0.000 2.896 60 T HA 0.551 4.903 4.350 0.003 0.000 0.297 60 T C -1.020 173.750 174.700 0.117 0.000 1.108 60 T CA -0.893 61.311 62.100 0.173 0.000 1.004 60 T CB 0.884 69.932 68.868 0.300 0.000 1.159 60 T HN 0.375 nan 8.240 nan 0.000 0.499 61 W N 1.217 122.714 121.300 0.327 0.000 2.361 61 W HA 0.581 5.242 4.660 0.002 0.000 0.309 61 W C 0.150 176.792 176.519 0.204 0.000 1.122 61 W CA -0.296 57.219 57.345 0.284 0.000 1.208 61 W CB 1.234 30.814 29.460 0.199 0.000 1.246 61 W HN 0.530 nan 8.180 nan 0.000 0.490 62 E N 4.636 125.074 120.200 0.396 0.000 2.266 62 E HA 0.347 4.699 4.350 0.003 0.000 0.268 62 E C -2.417 174.356 176.600 0.288 0.000 0.879 62 E CA -2.282 54.305 56.400 0.313 0.000 0.762 62 E CB 1.524 31.397 29.700 0.289 0.000 1.199 62 E HN 0.041 nan 8.360 nan 0.000 0.422 63 P HA -0.005 nan 4.420 nan 0.000 0.271 63 P C 0.654 178.082 177.300 0.214 0.000 1.218 63 P CA 0.110 63.309 63.100 0.166 0.000 0.780 63 P CB 0.750 32.522 31.700 0.120 0.000 0.901 64 E N 2.391 122.722 120.200 0.218 0.000 2.187 64 E HA -0.267 4.085 4.350 0.003 0.000 0.199 64 E C 1.146 177.869 176.600 0.206 0.000 1.004 64 E CA 1.244 57.843 56.400 0.332 0.000 0.813 64 E CB -0.496 29.390 29.700 0.310 0.000 0.736 64 E HN 0.539 nan 8.360 nan 0.000 0.468 65 E N 1.014 121.302 120.200 0.146 0.000 2.511 65 E HA -0.098 4.254 4.350 0.003 0.000 0.196 65 E C 0.674 177.339 176.600 0.108 0.000 1.066 65 E CA 0.444 56.909 56.400 0.109 0.000 0.871 65 E CB -0.103 29.648 29.700 0.084 0.000 0.863 65 E HN 0.223 nan 8.360 nan 0.000 0.520 66 N N 0.088 118.870 118.700 0.137 0.000 2.422 66 N HA 0.106 4.848 4.740 0.003 0.000 0.181 66 N C -0.267 175.323 175.510 0.133 0.000 1.080 66 N CA 0.189 53.325 53.050 0.144 0.000 0.893 66 N CB 0.141 38.739 38.487 0.184 0.000 0.973 66 N HN 0.092 nan 8.380 nan 0.000 0.456 67 L N 0.580 121.867 121.223 0.106 0.000 2.375 67 L HA 0.202 4.544 4.340 0.003 0.000 0.268 67 L C 1.293 178.183 176.870 0.033 0.000 1.058 67 L CA -0.261 54.607 54.840 0.047 0.000 0.803 67 L CB 1.064 43.108 42.059 -0.025 0.000 1.212 67 L HN 0.066 nan 8.230 nan 0.000 0.451 68 D N -1.054 119.352 120.400 0.011 0.000 2.213 68 D HA -0.075 4.566 4.640 0.003 0.000 0.205 68 D C 0.600 176.898 176.300 -0.002 0.000 0.961 68 D CA 0.637 54.643 54.000 0.011 0.000 0.853 68 D CB -0.062 40.744 40.800 0.010 0.000 0.967 68 D HN 0.268 nan 8.370 nan 0.000 0.496 69 C N 1.722 121.005 119.300 -0.029 0.000 3.495 69 C HA 0.394 4.855 4.460 0.003 0.000 0.201 69 C C -1.732 173.214 174.990 -0.072 0.000 1.408 69 C CA -1.341 57.656 59.018 -0.035 0.000 1.367 69 C CB 0.192 27.909 27.740 -0.038 0.000 1.845 69 C HN 0.102 nan 8.230 nan 0.000 0.500 70 P HA -0.099 nan 4.420 nan 0.000 0.222 70 P C 1.089 178.368 177.300 -0.035 0.000 1.147 70 P CA 1.455 64.489 63.100 -0.111 0.000 0.790 70 P CB 0.392 32.131 31.700 0.065 0.000 0.780 71 E N -0.119 120.087 120.200 0.011 0.000 2.171 71 E HA -0.175 4.176 4.350 0.003 0.000 0.197 71 E C 1.912 178.528 176.600 0.027 0.000 0.997 71 E CA 0.729 57.148 56.400 0.033 0.000 0.810 71 E CB -1.023 28.694 29.700 0.028 0.000 0.738 71 E HN 0.150 nan 8.360 nan 0.000 0.467 72 L N 0.328 121.548 121.223 -0.007 0.000 2.093 72 L HA -0.091 4.251 4.340 0.003 0.000 0.208 72 L C 1.805 178.696 176.870 0.034 0.000 1.085 72 L CA 1.485 56.326 54.840 0.001 0.000 0.755 72 L CB -0.173 41.860 42.059 -0.044 0.000 0.904 72 L HN 0.158 nan 8.230 nan 0.000 0.435 73 I N -1.036 119.521 120.570 -0.022 0.000 2.202 73 I HA -0.187 3.984 4.170 0.003 0.000 0.242 73 I C 2.357 178.579 176.117 0.175 0.000 1.091 73 I CA 0.745 62.074 61.300 0.049 0.000 1.368 73 I CB -0.588 37.329 38.000 -0.137 0.000 1.058 73 I HN 0.193 nan 8.210 nan 0.000 0.410 74 E N 1.477 121.764 120.200 0.145 0.000 2.038 74 E HA -0.231 4.121 4.350 0.003 0.000 0.195 74 E C 2.384 179.047 176.600 0.104 0.000 1.000 74 E CA 1.697 58.183 56.400 0.142 0.000 0.803 74 E CB -0.599 29.178 29.700 0.128 0.000 0.750 74 E HN 0.506 nan 8.360 nan 0.000 0.448 75 A N 1.002 123.879 122.820 0.095 0.000 1.908 75 A HA -0.200 4.121 4.320 0.003 0.000 0.218 75 A C 2.136 179.778 177.584 0.097 0.000 1.181 75 A CA 1.565 53.649 52.037 0.079 0.000 0.627 75 A CB -0.875 18.168 19.000 0.072 0.000 0.818 75 A HN 0.288 nan 8.150 nan 0.000 0.445 76 F N 0.550 120.505 119.950 0.009 0.000 2.102 76 F HA -0.139 4.389 4.527 0.002 0.000 0.298 76 F C 1.863 177.675 175.800 0.018 0.000 1.105 76 F CA 1.824 59.828 58.000 0.007 0.000 1.239 76 F CB -0.298 38.701 39.000 -0.002 0.000 0.991 76 F HN 0.144 nan 8.300 nan 0.000 0.474 77 L N -0.024 121.136 121.223 -0.106 0.000 2.095 77 L HA -0.159 4.183 4.340 0.003 0.000 0.204 77 L C 1.871 178.655 176.870 -0.143 0.000 1.080 77 L CA 0.955 55.683 54.840 -0.186 0.000 0.759 77 L CB -0.799 41.276 42.059 0.026 0.000 0.914 77 L HN 0.095 nan 8.230 nan 0.000 0.439 78 N N -0.147 118.517 118.700 -0.061 0.000 2.550 78 N HA -0.099 4.643 4.740 0.003 0.000 0.186 78 N C 1.606 177.077 175.510 -0.065 0.000 1.110 78 N CA 1.133 54.157 53.050 -0.044 0.000 0.912 78 N CB -0.078 38.406 38.487 -0.005 0.000 0.968 78 N HN 0.306 nan 8.380 nan 0.000 0.448 79 S N -0.666 114.970 115.700 -0.107 0.000 2.614 79 S HA 0.111 4.583 4.470 0.003 0.000 0.230 79 S C 0.461 174.984 174.600 -0.129 0.000 0.952 79 S CA -0.560 57.583 58.200 -0.095 0.000 0.949 79 S CB 0.000 63.157 63.200 -0.072 0.000 0.786 79 S HN 0.388 nan 8.310 nan 0.000 0.478 80 Q N 0.000 119.708 119.800 -0.153 0.000 2.315 80 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 80 Q CA 0.000 55.720 55.803 -0.138 0.000 1.022 80 Q CB 0.000 28.613 28.738 -0.208 0.000 1.108 80 Q HN 0.000 nan 8.270 nan 0.000 0.481