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 1r0h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGVGKDQFE DATA SEQUENCE EVE 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.354 176.300 0.089 0.000 1.140 1 M CA 0.000 55.348 55.300 0.081 0.000 0.988 1 M CB 0.000 32.655 32.600 0.092 0.000 1.302 2 K N 1.944 122.433 120.400 0.148 0.000 2.118 2 K HA 0.525 4.848 4.320 0.004 0.000 0.267 2 K C -0.747 175.961 176.600 0.180 0.000 0.991 2 K CA -0.625 55.723 56.287 0.101 0.000 0.916 2 K CB 1.354 33.876 32.500 0.035 0.000 1.041 2 K HN 0.550 nan 8.250 nan 0.000 0.455 3 K N 1.719 122.151 120.400 0.053 0.000 2.237 3 K HA 0.198 4.521 4.320 0.004 0.000 0.270 3 K C -0.660 175.948 176.600 0.014 0.000 1.015 3 K CA -0.110 56.230 56.287 0.088 0.000 0.949 3 K CB 0.366 32.859 32.500 -0.012 0.000 0.976 3 K HN 0.345 nan 8.250 nan 0.000 0.472 4 Y N -0.262 120.048 120.300 0.017 0.000 2.462 4 Y HA 0.241 4.793 4.550 0.003 0.000 0.346 4 Y C 0.338 176.301 175.900 0.104 0.000 0.976 4 Y CA -0.685 57.377 58.100 -0.063 0.000 1.044 4 Y CB 2.438 40.580 38.460 -0.530 0.000 1.230 4 Y HN 0.474 nan 8.280 nan 0.000 0.455 5 T N 1.741 116.387 114.554 0.154 0.000 2.856 5 T HA 0.290 4.642 4.350 0.004 0.000 0.283 5 T C -0.892 173.677 174.700 -0.219 0.000 1.008 5 T CA -0.502 61.623 62.100 0.042 0.000 0.997 5 T CB 0.452 69.295 68.868 -0.043 0.000 0.992 5 T HN 0.854 nan 8.240 nan 0.000 0.454 6 C N 5.264 124.243 119.300 -0.535 0.000 2.555 6 C HA 0.389 4.851 4.460 0.004 0.000 0.385 6 C C 2.209 176.973 174.990 -0.377 0.000 1.296 6 C CA 0.306 58.740 59.018 -0.974 0.000 1.757 6 C CB -1.185 26.136 27.740 -0.699 0.000 2.445 6 C HN 1.049 nan 8.230 nan 0.000 0.571 7 T N 2.498 116.882 114.554 -0.283 0.000 3.118 7 T HA -0.046 4.306 4.350 0.004 0.000 0.260 7 T C 1.357 176.002 174.700 -0.093 0.000 1.139 7 T CA 1.054 63.077 62.100 -0.128 0.000 1.085 7 T CB -0.091 68.737 68.868 -0.068 0.000 0.934 7 T HN 0.565 nan 8.240 nan 0.000 0.518 8 V N 1.149 120.997 119.914 -0.110 0.000 2.426 8 V HA -0.001 4.121 4.120 0.004 0.000 0.242 8 V C 2.868 178.931 176.094 -0.051 0.000 1.036 8 V CA 1.411 63.673 62.300 -0.064 0.000 1.044 8 V CB 0.090 31.881 31.823 -0.053 0.000 0.688 8 V HN 0.921 nan 8.190 nan 0.000 0.462 9 C N -1.727 117.539 119.300 -0.057 0.000 3.580 9 C HA 0.674 5.137 4.460 0.004 0.000 0.337 9 C C 1.849 176.841 174.990 0.004 0.000 1.412 9 C CA 0.213 59.220 59.018 -0.018 0.000 1.797 9 C CB 0.393 28.132 27.740 -0.001 0.000 2.470 9 C HN 0.844 nan 8.230 nan 0.000 0.691 10 G N 0.204 108.995 108.800 -0.015 0.000 2.176 10 G HA2 -0.274 3.689 3.960 0.004 0.000 0.232 10 G HA3 -0.274 3.689 3.960 0.004 0.000 0.232 10 G C -0.066 174.864 174.900 0.050 0.000 0.986 10 G CA 0.243 45.342 45.100 -0.002 0.000 0.643 10 G HN 1.128 nan 8.290 nan 0.000 0.522 11 Y N 2.202 122.498 120.300 -0.006 0.000 2.904 11 Y HA 0.328 4.880 4.550 0.004 0.000 0.336 11 Y C 0.482 176.469 175.900 0.145 0.000 1.263 11 Y CA 0.080 58.231 58.100 0.086 0.000 1.547 11 Y CB 0.280 38.827 38.460 0.146 0.000 1.272 11 Y HN 0.161 nan 8.280 nan 0.000 0.596 12 I N 8.502 128.736 120.570 -0.559 0.000 2.339 12 I HA 0.046 4.218 4.170 0.004 0.000 0.290 12 I C -0.799 174.962 176.117 -0.593 0.000 0.994 12 I CA -0.821 60.258 61.300 -0.368 0.000 1.191 12 I CB 0.744 38.622 38.000 -0.203 0.000 1.343 12 I HN 0.654 nan 8.210 nan 0.000 0.458 13 Y N 7.616 127.827 120.300 -0.147 0.000 2.436 13 Y HA 0.213 4.766 4.550 0.004 0.000 0.343 13 Y C 0.183 176.120 175.900 0.061 0.000 1.008 13 Y CA -0.030 58.124 58.100 0.090 0.000 1.241 13 Y CB 0.372 39.064 38.460 0.388 0.000 1.153 13 Y HN 0.516 nan 8.280 nan 0.000 0.521 14 N N 8.997 127.318 118.700 -0.631 0.000 2.469 14 N HA 0.288 5.030 4.740 0.004 0.000 0.253 14 N C -2.151 172.937 175.510 -0.704 0.000 0.970 14 N CA -2.549 50.220 53.050 -0.467 0.000 0.940 14 N CB 1.830 40.166 38.487 -0.252 0.000 1.128 14 N HN 0.369 nan 8.380 nan 0.000 0.503 15 P HA -0.108 nan 4.420 nan 0.000 0.220 15 P C 0.592 177.805 177.300 -0.144 0.000 1.148 15 P CA 1.133 64.088 63.100 -0.242 0.000 0.803 15 P CB 0.603 32.333 31.700 0.051 0.000 0.782 16 E N -0.153 119.972 120.200 -0.123 0.000 2.153 16 E HA -0.165 4.187 4.350 0.004 0.000 0.194 16 E C 1.247 177.801 176.600 -0.076 0.000 0.988 16 E CA 1.089 57.444 56.400 -0.076 0.000 0.811 16 E CB -0.234 29.430 29.700 -0.059 0.000 0.746 16 E HN 0.343 nan 8.360 nan 0.000 0.466 17 D N -0.771 119.557 120.400 -0.121 0.000 2.301 17 D HA 0.073 4.715 4.640 0.004 0.000 0.206 17 D C 1.190 177.466 176.300 -0.040 0.000 0.979 17 D CA 0.895 54.853 54.000 -0.070 0.000 0.874 17 D CB 0.108 40.870 40.800 -0.063 0.000 0.968 17 D HN 0.189 nan 8.370 nan 0.000 0.510 18 G N 1.360 110.098 108.800 -0.103 0.000 2.598 18 G HA2 -0.290 3.672 3.960 0.004 0.000 0.269 18 G HA3 -0.290 3.672 3.960 0.004 0.000 0.269 18 G C -0.391 174.632 174.900 0.206 0.000 1.289 18 G CA 0.293 45.428 45.100 0.059 0.000 0.926 18 G HN 0.309 nan 8.290 nan 0.000 0.567 19 D N 0.249 120.815 120.400 0.276 0.000 2.735 19 D HA 0.457 5.100 4.640 0.004 0.000 0.291 19 D C -0.799 175.627 176.300 0.210 0.000 1.205 19 D CA -0.893 53.301 54.000 0.324 0.000 0.777 19 D CB 0.854 41.979 40.800 0.542 0.000 1.234 19 D HN 0.091 nan 8.370 nan 0.000 0.520 20 P HA -0.096 nan 4.420 nan 0.000 0.218 20 P C 0.772 178.128 177.300 0.092 0.000 1.148 20 P CA 0.821 63.978 63.100 0.095 0.000 0.822 20 P CB 0.509 32.251 31.700 0.070 0.000 0.784 21 D N -0.543 119.919 120.400 0.104 0.000 2.263 21 D HA -0.085 4.558 4.640 0.004 0.000 0.208 21 D C 1.048 177.401 176.300 0.087 0.000 0.971 21 D CA 0.921 54.971 54.000 0.083 0.000 0.867 21 D CB -0.476 40.370 40.800 0.077 0.000 0.929 21 D HN 0.235 nan 8.370 nan 0.000 0.492 22 N N -0.602 118.177 118.700 0.133 0.000 2.275 22 N HA 0.189 4.931 4.740 0.004 0.000 0.236 22 N C 0.899 176.498 175.510 0.148 0.000 1.154 22 N CA 0.399 53.538 53.050 0.149 0.000 0.866 22 N CB 1.515 40.130 38.487 0.214 0.000 1.093 22 N HN 0.123 nan 8.380 nan 0.000 0.515 23 G N 0.253 109.112 108.800 0.098 0.000 2.143 23 G HA2 -0.252 3.711 3.960 0.004 0.000 0.249 23 G HA3 -0.252 3.711 3.960 0.004 0.000 0.249 23 G C -0.162 174.752 174.900 0.023 0.000 0.981 23 G CA -0.059 45.074 45.100 0.054 0.000 0.665 23 G HN 0.187 nan 8.290 nan 0.000 0.528 24 V N 1.561 121.495 119.914 0.033 0.000 2.311 24 V HA 0.395 4.517 4.120 0.004 0.000 0.275 24 V C 0.247 176.356 176.094 0.025 0.000 1.022 24 V CA -1.249 61.031 62.300 -0.035 0.000 0.830 24 V CB 1.072 32.806 31.823 -0.149 0.000 1.012 24 V HN 0.320 nan 8.190 nan 0.000 0.452 25 N N 5.917 124.621 118.700 0.006 0.000 2.467 25 N HA 0.352 5.095 4.740 0.004 0.000 0.262 25 N C -2.560 172.966 175.510 0.026 0.000 1.234 25 N CA -1.631 51.431 53.050 0.019 0.000 0.952 25 N CB 0.373 38.863 38.487 0.004 0.000 1.158 25 N HN 0.307 nan 8.380 nan 0.000 0.463 26 P HA 0.064 nan 4.420 nan 0.000 0.265 26 P C 0.640 177.945 177.300 0.008 0.000 1.187 26 P CA 0.748 63.853 63.100 0.009 0.000 0.766 26 P CB 0.356 32.058 31.700 0.003 0.000 0.820 27 G N 1.080 109.883 108.800 0.005 0.000 2.143 27 G HA2 -0.208 3.755 3.960 0.004 0.000 0.249 27 G HA3 -0.208 3.755 3.960 0.004 0.000 0.249 27 G C 0.145 175.060 174.900 0.025 0.000 0.981 27 G CA 0.004 45.111 45.100 0.011 0.000 0.665 27 G HN 0.600 nan 8.290 nan 0.000 0.528 28 T N 1.445 116.028 114.554 0.047 0.000 2.743 28 T HA 0.438 4.790 4.350 0.004 0.000 0.293 28 T C 0.063 174.813 174.700 0.084 0.000 0.945 28 T CA -0.148 61.968 62.100 0.028 0.000 1.030 28 T CB 1.481 70.341 68.868 -0.014 0.000 0.912 28 T HN 0.278 nan 8.240 nan 0.000 0.483 29 D N 1.397 121.816 120.400 0.032 0.000 2.443 29 D HA 0.027 4.669 4.640 0.004 0.000 0.239 29 D C 0.827 177.094 176.300 -0.055 0.000 1.136 29 D CA -0.492 53.542 54.000 0.058 0.000 0.879 29 D CB 0.401 41.218 40.800 0.027 0.000 1.195 29 D HN 0.413 nan 8.370 nan 0.000 0.443 30 F N 3.330 123.135 119.950 -0.242 0.000 2.120 30 F HA -0.237 4.292 4.527 0.003 0.000 0.300 30 F C 2.240 177.720 175.800 -0.534 0.000 1.095 30 F CA 2.084 59.698 58.000 -0.643 0.000 1.249 30 F CB -0.011 38.294 39.000 -1.159 0.000 0.995 30 F HN 0.530 nan 8.300 nan 0.000 0.480 31 K N -0.817 119.431 120.400 -0.253 0.000 2.211 31 K HA -0.178 4.144 4.320 0.004 0.000 0.204 31 K C 1.121 177.555 176.600 -0.277 0.000 1.047 31 K CA 1.923 58.074 56.287 -0.225 0.000 0.935 31 K CB -0.503 31.957 32.500 -0.066 0.000 0.728 31 K HN 0.219 nan 8.250 nan 0.000 0.452 32 D N 0.887 121.125 120.400 -0.270 0.000 2.350 32 D HA 0.130 4.772 4.640 0.004 0.000 0.213 32 D C 0.544 176.650 176.300 -0.323 0.000 1.031 32 D CA 0.135 53.995 54.000 -0.234 0.000 0.861 32 D CB 0.113 40.821 40.800 -0.153 0.000 0.926 32 D HN 0.252 nan 8.370 nan 0.000 0.520 33 I N 2.530 122.782 120.570 -0.529 0.000 2.618 33 I HA 0.015 4.187 4.170 0.004 0.000 0.284 33 I C -1.991 173.857 176.117 -0.448 0.000 1.146 33 I CA -1.514 59.407 61.300 -0.632 0.000 1.425 33 I CB 0.355 37.660 38.000 -1.159 0.000 1.383 33 I HN -0.353 nan 8.210 nan 0.000 0.562 34 P HA -0.052 nan 4.420 nan 0.000 0.264 34 P C -0.171 177.047 177.300 -0.137 0.000 1.183 34 P CA 0.132 63.132 63.100 -0.166 0.000 0.763 34 P CB 0.421 32.069 31.700 -0.088 0.000 0.807 35 D N 1.280 121.614 120.400 -0.109 0.000 2.378 35 D HA -0.103 4.539 4.640 0.004 0.000 0.227 35 D C 0.920 177.207 176.300 -0.021 0.000 1.012 35 D CA 0.910 54.859 54.000 -0.084 0.000 0.905 35 D CB -0.180 40.577 40.800 -0.071 0.000 0.895 35 D HN 0.495 nan 8.370 nan 0.000 0.532 36 D N -1.396 119.006 120.400 0.003 0.000 2.349 36 D HA -0.084 4.558 4.640 0.004 0.000 0.214 36 D C 0.556 176.886 176.300 0.050 0.000 1.063 36 D CA -0.584 53.427 54.000 0.017 0.000 0.847 36 D CB -0.762 40.040 40.800 0.002 0.000 0.933 36 D HN 0.134 nan 8.370 nan 0.000 0.513 37 W N 2.419 123.633 121.300 -0.144 0.000 2.193 37 W HA 0.321 4.983 4.660 0.003 0.000 0.338 37 W C -0.105 176.341 176.519 -0.122 0.000 1.310 37 W CA -0.222 57.032 57.345 -0.152 0.000 1.243 37 W CB 0.790 30.107 29.460 -0.238 0.000 1.165 37 W HN -0.098 nan 8.180 nan 0.000 0.566 38 V N 4.479 123.916 119.914 -0.794 0.000 3.001 38 V HA 0.439 4.561 4.120 0.004 0.000 0.314 38 V C -0.228 175.116 176.094 -1.251 0.000 1.099 38 V CA -1.904 59.964 62.300 -0.721 0.000 0.989 38 V CB 0.616 32.222 31.823 -0.362 0.000 1.040 38 V HN 0.816 nan 8.190 nan 0.000 0.434 39 C N 5.298 124.213 119.300 -0.641 0.000 2.590 39 C HA 0.305 4.767 4.460 0.004 0.000 0.411 39 C C -0.343 174.321 174.990 -0.543 0.000 1.420 39 C CA -0.112 58.630 59.018 -0.460 0.000 1.643 39 C CB 0.110 27.845 27.740 -0.009 0.000 2.528 39 C HN 0.909 nan 8.230 nan 0.000 0.606 40 P HA -0.113 nan 4.420 nan 0.000 0.221 40 P C 1.435 178.566 177.300 -0.283 0.000 1.145 40 P CA 1.230 64.077 63.100 -0.422 0.000 0.795 40 P CB -0.021 31.454 31.700 -0.375 0.000 0.775 41 L N -0.510 120.544 121.223 -0.282 0.000 2.189 41 L HA 0.007 4.349 4.340 0.004 0.000 0.199 41 L C 2.053 178.870 176.870 -0.088 0.000 1.074 41 L CA 1.549 56.319 54.840 -0.116 0.000 0.783 41 L CB -0.277 41.768 42.059 -0.023 0.000 0.955 41 L HN 0.062 nan 8.230 nan 0.000 0.460 42 C N -1.969 117.276 119.300 -0.092 0.000 3.065 42 C HA 0.545 5.007 4.460 0.004 0.000 0.285 42 C C 1.655 176.599 174.990 -0.078 0.000 1.257 42 C CA 0.095 59.075 59.018 -0.065 0.000 1.691 42 C CB -0.266 27.449 27.740 -0.042 0.000 2.089 42 C HN 0.751 nan 8.230 nan 0.000 0.630 43 G N 1.360 110.088 108.800 -0.120 0.000 2.159 43 G HA2 -0.162 3.801 3.960 0.004 0.000 0.256 43 G HA3 -0.162 3.801 3.960 0.004 0.000 0.256 43 G C 0.100 174.943 174.900 -0.095 0.000 0.977 43 G CA 0.740 45.762 45.100 -0.130 0.000 0.652 43 G HN 1.753 nan 8.290 nan 0.000 0.531 44 V N -0.784 119.101 119.914 -0.049 0.000 3.083 44 V HA 0.881 5.003 4.120 0.004 0.000 0.306 44 V C 1.222 177.352 176.094 0.060 0.000 1.077 44 V CA 0.053 62.360 62.300 0.011 0.000 1.073 44 V CB 1.245 33.089 31.823 0.034 0.000 1.081 44 V HN 1.240 nan 8.190 nan 0.000 0.474 45 G N 0.844 109.701 108.800 0.095 0.000 2.580 45 G HA2 0.296 4.258 3.960 0.004 0.000 0.278 45 G HA3 0.296 4.258 3.960 0.004 0.000 0.278 45 G C 0.391 175.472 174.900 0.302 0.000 1.212 45 G CA -0.556 44.617 45.100 0.122 0.000 0.939 45 G HN 0.910 nan 8.290 nan 0.000 0.513 46 K N -0.240 120.310 120.400 0.251 0.000 2.211 46 K HA -0.141 4.181 4.320 0.004 0.000 0.204 46 K C 1.945 178.818 176.600 0.456 0.000 1.047 46 K CA 1.574 58.061 56.287 0.333 0.000 0.935 46 K CB 0.057 32.589 32.500 0.053 0.000 0.728 46 K HN 0.661 nan 8.250 nan 0.000 0.452 47 D N 0.323 120.901 120.400 0.295 0.000 2.350 47 D HA -0.160 4.482 4.640 0.004 0.000 0.216 47 D C 1.142 177.599 176.300 0.261 0.000 0.968 47 D CA 0.882 55.029 54.000 0.245 0.000 0.894 47 D CB -0.034 40.855 40.800 0.148 0.000 0.909 47 D HN 0.049 nan 8.370 nan 0.000 0.520 48 Q N -0.671 119.323 119.800 0.324 0.000 2.246 48 Q HA 0.197 4.539 4.340 0.004 0.000 0.202 48 Q C -0.532 175.584 176.000 0.193 0.000 0.883 48 Q CA -0.148 55.780 55.803 0.208 0.000 0.952 48 Q CB -0.056 28.749 28.738 0.113 0.000 1.078 48 Q HN 0.295 nan 8.270 nan 0.000 0.493 49 F N 1.505 121.574 119.950 0.198 0.000 2.440 49 F HA 0.300 4.829 4.527 0.003 0.000 0.328 49 F C 0.674 176.550 175.800 0.126 0.000 1.070 49 F CA -0.995 57.107 58.000 0.169 0.000 1.011 49 F CB 1.199 40.308 39.000 0.182 0.000 1.226 49 F HN -0.078 nan 8.300 nan 0.000 0.491 50 E N -0.114 120.218 120.200 0.221 0.000 2.356 50 E HA 0.353 4.705 4.350 0.004 0.000 0.275 50 E C -1.515 174.982 176.600 -0.171 0.000 0.904 50 E CA -1.020 55.430 56.400 0.084 0.000 0.757 50 E CB 1.550 31.260 29.700 0.016 0.000 1.232 50 E HN 0.533 nan 8.360 nan 0.000 0.442 51 E N 1.110 121.035 120.200 -0.459 0.000 2.529 51 E HA 0.039 4.391 4.350 0.004 0.000 0.259 51 E C -0.482 175.863 176.600 -0.426 0.000 0.966 51 E CA 0.036 55.910 56.400 -0.876 0.000 0.937 51 E CB 0.996 30.351 29.700 -0.575 0.000 0.923 51 E HN 0.257 nan 8.360 nan 0.000 0.468 52 V N 4.167 123.845 119.914 -0.393 0.000 2.427 52 V HA 0.072 4.194 4.120 0.004 0.000 0.268 52 V C 0.313 176.300 176.094 -0.179 0.000 1.046 52 V CA 0.269 62.445 62.300 -0.207 0.000 0.970 52 V CB 0.975 32.709 31.823 -0.148 0.000 1.001 52 V HN 0.681 nan 8.190 nan 0.000 0.476 53 E N 0.000 120.124 120.200 -0.127 0.000 0.000 53 E HA 0.000 4.352 4.350 0.004 0.000 0.000 53 E CA 0.000 56.345 56.400 -0.092 0.000 0.000 53 E CB 0.000 29.653 29.700 -0.079 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000