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 2vh0_1_B DATA FIRST_RESID -2 DATA SEQUENCE RKLcSLDNGD cDQFcHEEQN SVVcScARGY TLADNGKAcI PTGPYPCGKQ DATA SEQUENCE TL 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 -2 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 -2 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 -2 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 -1 K N 1.600 122.000 120.400 0.000 0.000 2.433 -1 K HA 0.974 5.294 4.320 -0.000 0.000 0.252 -1 K C 1.016 177.618 176.600 0.003 0.000 1.015 -1 K CA 0.011 56.299 56.287 0.002 0.000 0.860 -1 K CB 0.703 33.204 32.500 0.003 0.000 1.359 -1 K HN 1.824 nan 8.250 nan 0.000 0.452 0 L N -1.233 119.993 121.223 0.006 0.000 6.032 0 L HA -0.429 3.911 4.340 -0.000 0.000 0.053 0 L C 2.062 178.937 176.870 0.008 0.000 2.286 0 L CA 1.419 56.265 54.840 0.009 0.000 1.682 0 L CB -1.915 40.151 42.059 0.011 0.000 2.737 0 L HN 0.914 nan 8.230 nan 0.000 0.986 1 c N -0.167 118.438 118.600 0.009 0.000 2.409 1 c HA -0.101 4.468 4.570 -0.000 0.000 0.284 1 c C 2.675 176.765 174.090 -0.001 0.000 1.354 1 c CA 1.268 57.601 56.329 0.005 0.000 1.787 1 c CB -1.090 41.419 42.510 -0.002 0.000 1.900 1 c HN 0.615 nan 8.230 nan 0.000 0.520 2 S N -0.269 115.430 115.700 -0.002 0.000 2.527 2 S HA 0.092 4.562 4.470 -0.000 0.000 0.222 2 S C 0.356 174.955 174.600 -0.002 0.000 0.985 2 S CA 0.210 58.407 58.200 -0.004 0.000 0.921 2 S CB -0.111 63.086 63.200 -0.005 0.000 0.772 2 S HN 0.488 nan 8.310 nan 0.000 0.529 3 L N 2.798 124.021 121.223 0.000 0.000 2.272 3 L HA 0.400 4.740 4.340 -0.000 0.000 0.284 3 L C -0.332 176.539 176.870 0.001 0.000 1.045 3 L CA 0.008 54.848 54.840 0.000 0.000 0.842 3 L CB 0.085 42.145 42.059 0.001 0.000 1.224 3 L HN -0.049 nan 8.230 nan 0.000 0.430 4 D N 3.584 123.984 120.400 -0.001 0.000 2.701 4 D HA -0.301 4.339 4.640 -0.000 0.000 0.235 4 D C 0.708 177.007 176.300 -0.001 0.000 1.155 4 D CA 1.411 55.410 54.000 -0.002 0.000 0.649 4 D CB -0.926 39.873 40.800 -0.002 0.000 1.050 4 D HN 0.913 nan 8.370 nan 0.000 0.425 5 N N -1.080 117.621 118.700 0.001 0.000 2.714 5 N HA -0.218 4.521 4.740 -0.000 0.000 0.250 5 N C 0.938 176.453 175.510 0.009 0.000 1.117 5 N CA 2.294 55.347 53.050 0.005 0.000 0.719 5 N CB -1.253 37.235 38.487 0.002 0.000 1.081 5 N HN 1.095 nan 8.380 nan 0.000 0.557 6 G N -0.200 108.605 108.800 0.008 0.000 2.187 6 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.261 6 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.261 6 G C 0.459 175.364 174.900 0.008 0.000 1.000 6 G CA 1.097 46.204 45.100 0.012 0.000 0.718 6 G HN 1.008 nan 8.290 nan 0.000 0.519 7 D N -2.921 117.480 120.400 0.002 0.000 3.077 7 D HA -0.200 4.440 4.640 -0.000 0.000 0.212 7 D C 0.831 177.126 176.300 -0.008 0.000 1.125 7 D CA 1.289 55.287 54.000 -0.003 0.000 0.970 7 D CB -1.703 39.097 40.800 -0.001 0.000 1.110 7 D HN 0.850 nan 8.370 nan 0.000 0.419 8 c N 0.213 118.809 118.600 -0.007 0.000 2.539 8 c HA 0.256 4.826 4.570 -0.000 0.000 0.392 8 c C 1.897 175.959 174.090 -0.046 0.000 1.269 8 c CA -0.746 55.572 56.329 -0.018 0.000 2.250 8 c CB 0.997 43.507 42.510 0.001 0.000 2.584 8 c HN 0.230 nan 8.230 nan 0.000 0.589 9 D N -0.187 120.166 120.400 -0.078 0.000 2.149 9 D HA -0.035 4.605 4.640 -0.000 0.000 0.201 9 D C 1.570 177.768 176.300 -0.169 0.000 0.972 9 D CA 1.507 55.438 54.000 -0.115 0.000 0.835 9 D CB 0.309 41.022 40.800 -0.146 0.000 0.966 9 D HN 0.714 nan 8.370 nan 0.000 0.476 10 Q N -1.365 118.301 119.800 -0.224 0.000 3.016 10 Q HA 0.242 4.582 4.340 -0.000 0.000 0.209 10 Q C -0.368 175.550 176.000 -0.137 0.000 1.139 10 Q CA -0.701 54.898 55.803 -0.340 0.000 0.342 10 Q CB 0.206 28.485 28.738 -0.765 0.000 5.522 10 Q HN -0.032 nan 8.270 nan 0.000 0.305 11 F N 0.957 120.897 119.950 -0.017 0.000 2.471 11 F HA 0.283 4.810 4.527 0.000 0.000 0.353 11 F C 0.187 176.023 175.800 0.059 0.000 1.113 11 F CA -1.277 56.740 58.000 0.028 0.000 1.262 11 F CB 0.459 39.516 39.000 0.095 0.000 1.146 11 F HN 0.229 nan 8.300 nan 0.000 0.578 12 c N 4.447 123.190 118.600 0.239 0.000 2.441 12 c HA 0.570 5.139 4.570 -0.000 0.000 0.318 12 c C -0.783 173.346 174.090 0.066 0.000 1.222 12 c CA -0.344 56.073 56.329 0.147 0.000 1.474 12 c CB 0.108 42.656 42.510 0.063 0.000 2.125 12 c HN 0.830 nan 8.230 nan 0.000 0.479 13 H N 2.684 121.784 119.070 0.050 0.000 2.768 13 H HA 0.371 4.927 4.556 -0.000 0.000 0.371 13 H C -0.938 174.402 175.328 0.020 0.000 1.151 13 H CA -0.412 55.653 56.048 0.028 0.000 1.165 13 H CB 2.121 31.899 29.762 0.026 0.000 1.722 13 H HN 0.647 nan 8.280 nan 0.000 0.543 14 E N 2.223 122.491 120.200 0.113 0.000 2.113 14 E HA 0.223 4.573 4.350 -0.000 0.000 0.273 14 E C -0.728 175.917 176.600 0.074 0.000 0.924 14 E CA -0.394 56.048 56.400 0.071 0.000 0.764 14 E CB 1.662 31.382 29.700 0.034 0.000 1.104 14 E HN 0.456 nan 8.360 nan 0.000 0.406 15 E N 2.743 122.980 120.200 0.062 0.000 2.199 15 E HA 0.134 4.484 4.350 -0.000 0.000 0.265 15 E C -0.715 175.902 176.600 0.029 0.000 0.882 15 E CA -0.577 55.849 56.400 0.045 0.000 0.759 15 E CB 1.518 31.240 29.700 0.037 0.000 1.148 15 E HN 0.393 nan 8.360 nan 0.000 0.412 16 Q N 2.255 122.068 119.800 0.022 0.000 2.434 16 Q HA -0.321 4.019 4.340 -0.000 0.000 0.299 16 Q C -0.169 175.840 176.000 0.016 0.000 1.286 16 Q CA 0.748 56.560 55.803 0.016 0.000 0.872 16 Q CB -1.432 27.314 28.738 0.013 0.000 1.193 16 Q HN 0.823 nan 8.270 nan 0.000 0.466 17 N N -1.374 117.337 118.700 0.017 0.000 2.800 17 N HA -0.213 4.527 4.740 -0.000 0.000 0.250 17 N C -0.903 174.617 175.510 0.017 0.000 1.078 17 N CA 1.339 54.398 53.050 0.015 0.000 0.804 17 N CB -0.538 37.955 38.487 0.011 0.000 1.135 17 N HN 0.709 nan 8.380 nan 0.000 0.565 18 S N -2.302 113.411 115.700 0.021 0.000 2.599 18 S HA 0.736 5.206 4.470 -0.000 0.000 0.294 18 S C -0.093 174.526 174.600 0.032 0.000 1.094 18 S CA -0.679 57.535 58.200 0.022 0.000 0.931 18 S CB 2.211 65.422 63.200 0.018 0.000 1.093 18 S HN 0.099 nan 8.310 nan 0.000 0.488 19 V N 1.883 121.816 119.914 0.031 0.000 2.614 19 V HA 0.381 4.501 4.120 -0.000 0.000 0.291 19 V C -0.432 175.691 176.094 0.050 0.000 1.049 19 V CA -0.215 62.111 62.300 0.043 0.000 1.038 19 V CB 1.108 32.951 31.823 0.033 0.000 0.980 19 V HN 0.755 nan 8.190 nan 0.000 0.481 20 V N 4.797 124.757 119.914 0.077 0.000 2.443 20 V HA 0.333 4.453 4.120 -0.000 0.000 0.293 20 V C -0.091 176.065 176.094 0.104 0.000 1.021 20 V CA -0.573 61.770 62.300 0.071 0.000 0.848 20 V CB 1.555 33.413 31.823 0.058 0.000 0.998 20 V HN 0.994 nan 8.190 nan 0.000 0.424 21 c N 3.870 122.514 118.600 0.073 0.000 2.398 21 c HA 0.899 5.469 4.570 -0.000 0.000 0.364 21 c C 0.800 174.939 174.090 0.081 0.000 1.219 21 c CA -0.268 56.110 56.329 0.081 0.000 2.312 21 c CB 0.960 43.489 42.510 0.031 0.000 2.428 21 c HN 1.041 nan 8.230 nan 0.000 0.564 22 S N 0.218 115.984 115.700 0.110 0.000 2.656 22 S HA 0.821 5.291 4.470 -0.000 0.000 0.273 22 S C -1.166 173.408 174.600 -0.044 0.000 1.168 22 S CA -0.642 57.620 58.200 0.104 0.000 0.817 22 S CB 0.769 64.088 63.200 0.199 0.000 1.146 22 S HN 0.829 nan 8.310 nan 0.000 0.475 23 c N 0.755 119.317 118.600 -0.063 0.000 2.971 23 c HA 0.969 5.539 4.570 -0.000 0.000 0.310 23 c C 0.948 174.945 174.090 -0.154 0.000 1.285 23 c CA -0.418 55.699 56.329 -0.355 0.000 1.593 23 c CB 1.076 43.484 42.510 -0.169 0.000 2.076 23 c HN 1.259 nan 8.230 nan 0.000 0.472 24 A N 0.946 123.572 122.820 -0.324 0.000 2.386 24 A HA 0.518 4.838 4.320 -0.000 0.000 0.246 24 A C 0.343 178.074 177.584 0.245 0.000 1.089 24 A CA -0.056 52.053 52.037 0.118 0.000 0.790 24 A CB 0.128 19.166 19.000 0.063 0.000 1.042 24 A HN 0.904 nan 8.150 nan 0.000 0.497 25 R N -0.341 120.302 120.500 0.238 0.000 2.585 25 R HA 0.340 4.679 4.340 -0.000 0.000 0.275 25 R C 1.226 177.632 176.300 0.176 0.000 1.018 25 R CA 1.608 57.815 56.100 0.178 0.000 1.072 25 R CB -0.086 30.294 30.300 0.132 0.000 0.953 25 R HN 1.690 nan 8.270 nan 0.000 0.419 26 G N 2.112 110.966 108.800 0.091 0.000 2.176 26 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.232 26 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.232 26 G C -0.808 173.972 174.900 -0.201 0.000 0.986 26 G CA -0.038 45.035 45.100 -0.046 0.000 0.643 26 G HN 0.559 nan 8.290 nan 0.000 0.522 27 Y N 0.593 120.887 120.300 -0.010 0.000 2.499 27 Y HA 0.655 5.205 4.550 -0.000 0.000 0.347 27 Y C 0.640 176.526 175.900 -0.022 0.000 0.987 27 Y CA -0.113 57.969 58.100 -0.029 0.000 1.044 27 Y CB 2.271 40.695 38.460 -0.061 0.000 1.245 27 Y HN 0.313 nan 8.280 nan 0.000 0.461 28 T N 0.220 114.855 114.554 0.136 0.000 2.856 28 T HA 0.519 4.869 4.350 -0.000 0.000 0.283 28 T C -0.976 173.763 174.700 0.066 0.000 1.008 28 T CA -0.872 61.273 62.100 0.076 0.000 0.997 28 T CB 1.404 70.294 68.868 0.038 0.000 0.992 28 T HN 0.470 nan 8.240 nan 0.000 0.454 29 L N 3.356 124.602 121.223 0.040 0.000 2.462 29 L HA 0.559 4.899 4.340 -0.000 0.000 0.272 29 L C 0.769 177.649 176.870 0.017 0.000 1.166 29 L CA 0.207 55.059 54.840 0.020 0.000 0.880 29 L CB -0.477 41.590 42.059 0.014 0.000 1.142 29 L HN 1.034 nan 8.230 nan 0.000 0.473 30 A N 3.795 126.622 122.820 0.013 0.000 2.366 30 A HA 0.124 4.444 4.320 -0.000 0.000 0.250 30 A C 1.020 178.607 177.584 0.006 0.000 1.099 30 A CA 0.062 52.105 52.037 0.010 0.000 0.794 30 A CB 0.011 19.015 19.000 0.007 0.000 1.056 30 A HN 0.858 nan 8.150 nan 0.000 0.499 31 D N 0.390 120.793 120.400 0.005 0.000 2.221 31 D HA -0.168 4.472 4.640 -0.000 0.000 0.204 31 D C 1.360 177.662 176.300 0.003 0.000 0.982 31 D CA 1.848 55.851 54.000 0.004 0.000 0.857 31 D CB -0.231 40.571 40.800 0.003 0.000 0.934 31 D HN 0.732 nan 8.370 nan 0.000 0.475 32 N N 0.038 118.739 118.700 0.002 0.000 2.521 32 N HA -0.009 4.731 4.740 -0.000 0.000 0.188 32 N C 1.376 176.887 175.510 0.002 0.000 1.146 32 N CA 0.991 54.041 53.050 0.001 0.000 0.893 32 N CB -0.434 38.053 38.487 -0.000 0.000 0.975 32 N HN 0.136 nan 8.380 nan 0.000 0.451 33 G N -0.198 108.604 108.800 0.003 0.000 2.179 33 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.257 33 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.257 33 G C 0.690 175.592 174.900 0.002 0.000 1.010 33 G CA 1.054 46.157 45.100 0.005 0.000 0.736 33 G HN 0.558 nan 8.290 nan 0.000 0.513 34 K N -0.826 119.572 120.400 -0.004 0.000 2.485 34 K HA 0.542 4.862 4.320 -0.000 0.000 0.200 34 K C 1.445 178.028 176.600 -0.028 0.000 1.344 34 K CA 0.332 56.612 56.287 -0.011 0.000 0.948 34 K CB 0.424 32.919 32.500 -0.008 0.000 1.454 34 K HN 0.537 nan 8.250 nan 0.000 0.502 35 A N 1.280 124.087 122.820 -0.022 0.000 2.386 35 A HA 0.319 4.639 4.320 -0.000 0.000 0.248 35 A C -0.237 177.330 177.584 -0.028 0.000 1.082 35 A CA -0.145 51.875 52.037 -0.029 0.000 0.789 35 A CB 0.189 19.181 19.000 -0.012 0.000 1.025 35 A HN 0.417 nan 8.150 nan 0.000 0.490 36 c N 2.821 121.396 118.600 -0.041 0.000 2.298 36 c HA 0.536 5.106 4.570 -0.000 0.000 0.323 36 c C -0.234 173.952 174.090 0.159 0.000 1.284 36 c CA -0.623 55.705 56.329 -0.002 0.000 1.577 36 c CB -0.375 41.998 42.510 -0.229 0.000 2.249 36 c HN 0.578 nan 8.230 nan 0.000 0.497 37 I N 5.071 125.751 120.570 0.183 0.000 2.354 37 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 37 I C -2.263 173.904 176.117 0.084 0.000 0.989 37 I CA -3.047 58.333 61.300 0.133 0.000 1.188 37 I CB 1.113 39.141 38.000 0.046 0.000 1.342 37 I HN 0.256 nan 8.210 nan 0.000 0.457 38 P HA 0.078 nan 4.420 nan 0.000 0.267 38 P C 1.078 178.250 177.300 -0.214 0.000 1.205 38 P CA 0.101 62.967 63.100 -0.390 0.000 0.765 38 P CB 0.461 31.960 31.700 -0.335 0.000 0.828 39 T N 0.234 114.656 114.554 -0.219 0.000 3.023 39 T HA 0.239 4.589 4.350 -0.000 0.000 0.266 39 T C 0.885 175.523 174.700 -0.103 0.000 1.093 39 T CA 0.780 62.812 62.100 -0.114 0.000 1.129 39 T CB -0.305 68.514 68.868 -0.082 0.000 0.899 39 T HN 0.498 nan 8.240 nan 0.000 0.491 40 G N 1.030 109.749 108.800 -0.135 0.000 2.706 40 G HA2 0.607 4.567 3.960 -0.000 0.000 0.307 40 G HA3 0.607 4.567 3.960 -0.000 0.000 0.307 40 G C -3.218 171.602 174.900 -0.132 0.000 1.307 40 G CA -1.237 43.802 45.100 -0.102 0.000 0.790 40 G HN 0.137 nan 8.290 nan 0.000 0.503 41 P HA 0.461 nan 4.420 nan 0.000 0.277 41 P C -1.212 176.032 177.300 -0.093 0.000 1.240 41 P CA -0.229 62.755 63.100 -0.192 0.000 0.798 41 P CB 0.175 31.787 31.700 -0.147 0.000 0.979 42 Y N -1.459 118.807 120.300 -0.057 0.000 3.027 42 Y HA -0.162 4.388 4.550 0.000 0.000 0.195 42 Y C -1.447 174.413 175.900 -0.067 0.000 1.381 42 Y CA -0.440 57.633 58.100 -0.045 0.000 1.015 42 Y CB -2.683 35.762 38.460 -0.026 0.000 1.329 42 Y HN 0.384 nan 8.280 nan 0.000 0.462 43 P HA 0.242 nan 4.420 nan 0.000 0.272 43 P C 0.436 177.755 177.300 0.031 0.000 1.223 43 P CA -0.156 62.850 63.100 -0.157 0.000 0.784 43 P CB 0.683 32.126 31.700 -0.429 0.000 0.923 44 C N -0.436 118.920 119.300 0.093 0.000 2.679 44 C HA 0.551 5.011 4.460 -0.000 0.000 0.417 44 C C 1.583 176.700 174.990 0.212 0.000 1.302 44 C CA 0.511 59.628 59.018 0.165 0.000 1.973 44 C CB -0.989 26.857 27.740 0.177 0.000 2.715 44 C HN 1.020 nan 8.230 nan 0.000 0.628 45 G N 2.066 110.951 108.800 0.141 0.000 2.162 45 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.260 45 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.260 45 G C -0.154 174.809 174.900 0.104 0.000 0.976 45 G CA 0.412 45.580 45.100 0.113 0.000 0.655 45 G HN 0.857 nan 8.290 nan 0.000 0.533 46 K N 0.879 121.349 120.400 0.117 0.000 2.206 46 K HA 0.415 4.735 4.320 -0.000 0.000 0.264 46 K C 0.677 177.326 176.600 0.082 0.000 0.967 46 K CA -0.539 55.803 56.287 0.092 0.000 0.844 46 K CB 1.351 33.905 32.500 0.090 0.000 1.099 46 K HN 0.505 nan 8.250 nan 0.000 0.441 47 Q N 0.743 120.581 119.800 0.063 0.000 2.395 47 Q HA 0.029 4.369 4.340 -0.000 0.000 0.271 47 Q C 0.088 176.131 176.000 0.072 0.000 1.026 47 Q CA 0.463 56.302 55.803 0.060 0.000 0.900 47 Q CB 0.304 29.067 28.738 0.042 0.000 1.266 47 Q HN 0.533 nan 8.270 nan 0.000 0.430 48 T N 0.888 115.496 114.554 0.090 0.000 3.316 48 T HA 0.503 4.853 4.350 -0.000 0.000 0.341 48 T C -0.028 174.718 174.700 0.078 0.000 1.397 48 T CA -0.468 61.706 62.100 0.123 0.000 1.085 48 T CB -0.321 68.666 68.868 0.198 0.000 1.160 48 T HN 0.299 nan 8.240 nan 0.000 0.694 49 L N 0.000 121.252 121.223 0.049 0.000 2.949 49 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 49 L CA 0.000 54.860 54.840 0.033 0.000 0.813 49 L CB 0.000 42.073 42.059 0.024 0.000 0.961 49 L HN 0.000 nan 8.230 nan 0.000 0.502