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 2y0s_1_P DATA FIRST_RESID 4 DATA SEQUENCE YRCGKcWKTF TDEQLKVLPG VRcPYcGYKI IFMVRKPTIK IVKAI 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.910 175.900 0.017 0.000 1.272 4 Y CA 0.000 58.108 58.100 0.014 0.000 1.940 4 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 5 R N 0.603 121.150 120.500 0.078 0.000 1.165 5 R HA 0.578 4.918 4.340 0.000 0.000 0.087 5 R C 0.475 176.774 176.300 -0.001 0.000 0.778 5 R CA 1.017 57.103 56.100 -0.023 0.000 1.994 5 R CB -0.491 29.808 30.300 -0.001 0.000 0.617 5 R HN 0.172 nan 8.270 nan 0.000 0.730 6 C N -3.366 115.951 119.300 0.028 0.000 2.858 6 C HA 0.427 4.887 4.460 0.000 0.000 0.214 6 C C 0.015 175.038 174.990 0.056 0.000 1.076 6 C CA -0.385 58.660 59.018 0.045 0.000 0.989 6 C CB -0.609 27.153 27.740 0.036 0.000 1.414 6 C HN 1.334 nan 8.230 nan 0.000 0.390 7 G N 0.438 109.279 108.800 0.068 0.000 2.334 7 G HA2 0.435 4.395 3.960 0.000 0.000 0.315 7 G HA3 0.435 4.395 3.960 0.000 0.000 0.315 7 G C -1.975 173.006 174.900 0.136 0.000 1.284 7 G CA 0.045 45.210 45.100 0.108 0.000 0.985 7 G HN 0.881 nan 8.290 nan 0.000 0.504 8 K N -1.798 118.730 120.400 0.213 0.000 2.367 8 K HA 0.726 5.046 4.320 0.000 0.000 0.272 8 K C -0.703 176.088 176.600 0.318 0.000 1.046 8 K CA -0.513 55.939 56.287 0.275 0.000 0.895 8 K CB 2.071 34.757 32.500 0.309 0.000 1.512 8 K HN 0.778 nan 8.250 nan 0.000 0.433 9 c N -0.164 118.647 118.600 0.353 0.000 2.656 9 c HA 0.595 5.165 4.570 0.000 0.000 0.404 9 c C -0.920 173.380 174.090 0.350 0.000 1.423 9 c CA -0.562 55.944 56.329 0.296 0.000 1.784 9 c CB 0.701 43.319 42.510 0.179 0.000 2.093 9 c HN 0.833 nan 8.230 nan 0.000 0.492 10 W N 2.224 123.485 121.300 -0.064 0.000 2.376 10 W HA 0.457 5.117 4.660 0.000 0.000 0.322 10 W C 1.010 177.319 176.519 -0.349 0.000 1.160 10 W CA 0.116 57.311 57.345 -0.249 0.000 1.218 10 W CB 0.521 29.480 29.460 -0.835 0.000 1.205 10 W HN 0.856 nan 8.180 nan 0.000 0.559 11 K N 0.225 119.966 120.400 -1.098 0.000 11.046 11 K HA -0.273 4.047 4.320 0.000 0.000 0.528 11 K C 0.664 176.828 176.600 -0.727 0.000 0.384 11 K CA 2.555 58.234 56.287 -1.013 0.000 1.939 11 K CB -2.249 29.749 32.500 -0.836 0.000 0.775 11 K HN 0.743 nan 8.250 nan 0.000 1.232 12 T N 0.924 115.250 114.554 -0.379 0.000 3.474 12 T HA 0.382 4.732 4.350 0.000 0.000 0.270 12 T C 0.356 175.043 174.700 -0.022 0.000 1.079 12 T CA -0.418 61.573 62.100 -0.182 0.000 1.110 12 T CB -0.987 67.850 68.868 -0.053 0.000 1.087 12 T HN 0.075 nan 8.240 nan 0.000 0.784 13 F N 2.899 122.828 119.950 -0.035 0.000 2.495 13 F HA 0.192 4.719 4.527 0.000 0.000 0.339 13 F C 1.057 176.870 175.800 0.023 0.000 1.226 13 F CA -0.386 57.617 58.000 0.005 0.000 0.998 13 F CB -1.108 37.881 39.000 -0.017 0.000 1.180 13 F HN 0.418 nan 8.300 nan 0.000 0.611 14 T N 2.672 117.368 114.554 0.237 0.000 2.815 14 T HA 0.206 4.556 4.350 0.000 0.000 0.289 14 T C -0.559 174.220 174.700 0.132 0.000 1.000 14 T CA -0.889 61.302 62.100 0.152 0.000 0.958 14 T CB 0.742 69.686 68.868 0.126 0.000 0.944 14 T HN 0.116 nan 8.240 nan 0.000 0.442 15 D N 3.687 124.147 120.400 0.100 0.000 2.417 15 D HA 0.243 4.883 4.640 0.000 0.000 0.250 15 D C 0.515 176.861 176.300 0.077 0.000 1.166 15 D CA 0.078 54.125 54.000 0.080 0.000 0.881 15 D CB 0.716 41.551 40.800 0.058 0.000 1.164 15 D HN 0.680 nan 8.370 nan 0.000 0.467 16 E N 0.774 121.021 120.200 0.078 0.000 2.288 16 E HA 0.430 4.780 4.350 0.000 0.000 0.268 16 E C -0.598 176.043 176.600 0.067 0.000 0.885 16 E CA -1.249 55.195 56.400 0.073 0.000 0.767 16 E CB 1.401 31.148 29.700 0.080 0.000 1.220 16 E HN 0.003 nan 8.360 nan 0.000 0.427 17 Q N 1.110 120.947 119.800 0.061 0.000 2.492 17 Q HA 0.032 4.372 4.340 0.000 0.000 0.238 17 Q C 0.447 176.482 176.000 0.058 0.000 1.045 17 Q CA -0.331 55.509 55.803 0.061 0.000 0.934 17 Q CB 0.833 29.603 28.738 0.053 0.000 1.276 17 Q HN 0.738 nan 8.270 nan 0.000 0.521 18 L N 1.532 122.791 121.223 0.061 0.000 2.349 18 L HA -0.058 4.282 4.340 0.000 0.000 0.220 18 L C -0.101 176.795 176.870 0.043 0.000 1.130 18 L CA 1.502 56.372 54.840 0.051 0.000 0.791 18 L CB -0.645 41.448 42.059 0.057 0.000 0.918 18 L HN 0.477 nan 8.230 nan 0.000 0.444 19 K N 1.564 121.989 120.400 0.043 0.000 2.237 19 K HA 0.242 4.562 4.320 0.000 0.000 0.283 19 K C -0.263 176.360 176.600 0.037 0.000 1.080 19 K CA -0.010 56.299 56.287 0.036 0.000 0.965 19 K CB -0.165 32.356 32.500 0.034 0.000 1.098 19 K HN 0.162 nan 8.250 nan 0.000 0.434 20 V N 0.746 120.680 119.914 0.033 0.000 2.815 20 V HA 0.683 4.803 4.120 0.000 0.000 0.314 20 V C -0.492 175.618 176.094 0.026 0.000 1.064 20 V CA -1.181 61.139 62.300 0.032 0.000 0.952 20 V CB 2.457 34.298 31.823 0.030 0.000 1.020 20 V HN 0.495 nan 8.190 nan 0.000 0.439 21 L N 4.224 125.463 121.223 0.027 0.000 2.641 21 L HA 0.589 4.929 4.340 0.000 0.000 0.261 21 L C -2.150 174.733 176.870 0.022 0.000 0.926 21 L CA -0.647 54.206 54.840 0.022 0.000 0.917 21 L CB 2.515 44.587 42.059 0.022 0.000 1.361 21 L HN 0.838 nan 8.230 nan 0.000 0.417 22 P HA 0.270 nan 4.420 nan 0.000 0.238 22 P C 0.462 177.765 177.300 0.006 0.000 1.183 22 P CA 0.338 63.444 63.100 0.010 0.000 0.813 22 P CB 1.088 32.793 31.700 0.008 0.000 0.944 23 G N -0.058 108.744 108.800 0.005 0.000 2.990 23 G HA2 0.384 4.344 3.960 0.000 0.000 0.208 23 G HA3 0.384 4.344 3.960 0.000 0.000 0.208 23 G C -0.986 173.912 174.900 -0.003 0.000 1.334 23 G CA -0.313 44.785 45.100 -0.003 0.000 1.024 23 G HN -0.007 nan 8.290 nan 0.000 0.574 24 V N 1.194 121.099 119.914 -0.015 0.000 2.154 24 V HA 0.559 4.679 4.120 0.000 0.000 0.265 24 V C -0.016 176.064 176.094 -0.024 0.000 1.293 24 V CA -0.406 61.882 62.300 -0.020 0.000 1.205 24 V CB -1.266 30.537 31.823 -0.035 0.000 1.306 24 V HN 0.539 nan 8.190 nan 0.000 0.479 25 R N 2.967 123.467 120.500 0.001 0.000 2.836 25 R HA 0.469 4.809 4.340 0.000 0.000 0.269 25 R C -1.001 175.330 176.300 0.052 0.000 1.010 25 R CA -0.642 55.467 56.100 0.014 0.000 0.930 25 R CB 1.839 32.146 30.300 0.012 0.000 1.218 25 R HN 0.514 nan 8.270 nan 0.000 0.473 26 c N 2.757 121.408 118.600 0.086 0.000 2.632 26 c HA 0.334 4.904 4.570 0.000 0.000 0.415 26 c C -2.065 172.087 174.090 0.104 0.000 1.332 26 c CA -1.469 54.928 56.329 0.113 0.000 1.874 26 c CB -0.299 42.308 42.510 0.162 0.000 2.596 26 c HN 0.427 nan 8.230 nan 0.000 0.590 27 P HA 0.126 nan 4.420 nan 0.000 0.271 27 P C -0.603 176.820 177.300 0.204 0.000 1.226 27 P CA 0.593 63.772 63.100 0.131 0.000 0.765 27 P CB -0.090 31.678 31.700 0.113 0.000 0.835 28 Y N 2.117 122.445 120.300 0.047 0.000 3.001 28 Y HA -0.327 4.223 4.550 0.000 0.000 0.187 28 Y C 0.000 175.934 175.900 0.056 0.000 1.462 28 Y CA 0.278 58.404 58.100 0.045 0.000 0.936 28 Y CB -1.708 36.772 38.460 0.034 0.000 1.337 28 Y HN 0.510 nan 8.280 nan 0.000 0.428 29 c N -0.850 117.675 118.600 -0.125 0.000 3.432 29 c HA 0.515 5.085 4.570 0.000 0.000 0.501 29 c C 1.786 175.854 174.090 -0.038 0.000 1.239 29 c CA 0.311 56.589 56.329 -0.086 0.000 2.438 29 c CB 0.592 43.147 42.510 0.074 0.000 3.187 29 c HN 1.637 nan 8.230 nan 0.000 0.458 30 G N 0.467 109.278 108.800 0.018 0.000 2.272 30 G HA2 -0.253 3.707 3.960 0.000 0.000 0.280 30 G HA3 -0.253 3.707 3.960 0.000 0.000 0.280 30 G C -0.523 174.447 174.900 0.115 0.000 1.067 30 G CA 0.811 45.932 45.100 0.035 0.000 0.902 30 G HN 0.658 nan 8.290 nan 0.000 0.500 31 Y N -1.148 119.139 120.300 -0.022 0.000 2.524 31 Y HA 0.611 5.161 4.550 0.000 0.000 0.347 31 Y C 0.868 176.753 175.900 -0.025 0.000 1.005 31 Y CA -1.248 56.842 58.100 -0.017 0.000 1.025 31 Y CB 1.478 39.961 38.460 0.038 0.000 1.275 31 Y HN -0.053 nan 8.280 nan 0.000 0.460 32 K N 3.131 123.166 120.400 -0.609 0.000 2.399 32 K HA 0.227 4.547 4.320 0.000 0.000 0.196 32 K C -0.610 175.761 176.600 -0.380 0.000 1.103 32 K CA 0.063 56.112 56.287 -0.395 0.000 0.986 32 K CB 0.702 32.994 32.500 -0.347 0.000 0.952 32 K HN 0.341 nan 8.250 nan 0.000 0.541 33 I N 2.519 122.748 120.570 -0.568 0.000 2.421 33 I HA 0.102 4.272 4.170 0.000 0.000 0.291 33 I C -0.133 175.893 176.117 -0.153 0.000 1.089 33 I CA -0.231 60.892 61.300 -0.295 0.000 1.354 33 I CB 0.039 37.943 38.000 -0.161 0.000 1.413 33 I HN 0.070 nan 8.210 nan 0.000 0.513 34 I N 6.784 127.186 120.570 -0.280 0.000 2.447 34 I HA 0.420 4.590 4.170 0.000 0.000 0.287 34 I C -0.651 175.318 176.117 -0.246 0.000 1.023 34 I CA -0.396 60.816 61.300 -0.147 0.000 1.083 34 I CB 0.973 38.967 38.000 -0.010 0.000 1.245 34 I HN 0.275 nan 8.210 nan 0.000 0.434 35 F N 6.770 126.786 119.950 0.110 0.000 2.465 35 F HA 0.572 5.099 4.527 0.000 0.000 0.200 35 F C 0.314 176.133 175.800 0.032 0.000 0.882 35 F CA -0.417 57.622 58.000 0.065 0.000 1.036 35 F CB 0.276 39.312 39.000 0.061 0.000 2.209 35 F HN 0.323 nan 8.300 nan 0.000 0.669 36 M N 0.087 119.840 119.600 0.256 0.000 2.426 36 M HA 0.418 4.898 4.480 0.000 0.000 0.289 36 M C -1.980 174.351 176.300 0.051 0.000 1.168 36 M CA -0.462 54.903 55.300 0.107 0.000 0.933 36 M CB 1.789 34.425 32.600 0.061 0.000 1.750 36 M HN 0.235 nan 8.290 nan 0.000 0.494 37 V N 3.872 123.794 119.914 0.014 0.000 2.904 37 V HA 0.527 4.647 4.120 0.000 0.000 0.305 37 V C 0.022 176.092 176.094 -0.039 0.000 1.067 37 V CA -0.471 61.816 62.300 -0.021 0.000 1.044 37 V CB 1.694 33.507 31.823 -0.016 0.000 1.050 37 V HN 0.955 nan 8.190 nan 0.000 0.475 38 R N 3.500 123.973 120.500 -0.044 0.000 2.640 38 R HA 0.039 4.379 4.340 0.000 0.000 0.270 38 R C 0.148 176.427 176.300 -0.034 0.000 1.024 38 R CA -0.033 56.042 56.100 -0.041 0.000 1.085 38 R CB 0.239 30.517 30.300 -0.037 0.000 0.963 38 R HN 0.727 nan 8.270 nan 0.000 0.426 39 K N 5.642 126.018 120.400 -0.041 0.000 2.412 39 K HA 0.073 4.393 4.320 0.000 0.000 0.284 39 K C -1.626 174.987 176.600 0.022 0.000 1.046 39 K CA -1.322 54.949 56.287 -0.028 0.000 0.999 39 K CB 0.727 33.207 32.500 -0.033 0.000 0.941 39 K HN 0.441 nan 8.250 nan 0.000 0.474 40 P HA -0.031 nan 4.420 nan 0.000 0.269 40 P C -0.778 176.554 177.300 0.053 0.000 1.376 40 P CA 0.208 63.344 63.100 0.061 0.000 0.775 40 P CB -0.133 31.621 31.700 0.090 0.000 1.345 41 T N 0.669 115.252 114.554 0.049 0.000 2.909 41 T HA 0.349 4.699 4.350 0.000 0.000 0.286 41 T C 0.477 175.190 174.700 0.021 0.000 1.002 41 T CA -0.657 61.467 62.100 0.039 0.000 1.074 41 T CB 1.515 70.410 68.868 0.045 0.000 0.984 41 T HN -0.009 nan 8.240 nan 0.000 0.495 42 I N 2.711 123.291 120.570 0.017 0.000 2.533 42 I HA 0.159 4.329 4.170 0.000 0.000 0.284 42 I C -0.252 175.869 176.117 0.008 0.000 1.109 42 I CA -0.150 61.156 61.300 0.010 0.000 1.412 42 I CB 0.146 38.151 38.000 0.008 0.000 1.396 42 I HN 0.257 nan 8.210 nan 0.000 0.543 43 K N 8.391 128.793 120.400 0.004 0.000 2.274 43 K HA 0.386 4.706 4.320 0.000 0.000 0.262 43 K C -0.837 175.763 176.600 0.000 0.000 0.961 43 K CA -0.604 55.684 56.287 0.002 0.000 0.833 43 K CB 1.829 34.328 32.500 -0.001 0.000 1.102 43 K HN 0.484 nan 8.250 nan 0.000 0.436 44 I N 3.118 123.689 120.570 0.001 0.000 2.241 44 I HA 0.060 4.230 4.170 0.000 0.000 0.294 44 I C 0.158 176.274 176.117 -0.001 0.000 1.145 44 I CA -0.563 60.737 61.300 0.000 0.000 1.261 44 I CB 0.228 38.228 38.000 0.001 0.000 1.475 44 I HN 0.081 nan 8.210 nan 0.000 0.533 45 V N 5.775 125.687 119.914 -0.002 0.000 2.637 45 V HA 0.098 4.218 4.120 0.000 0.000 0.296 45 V C 0.832 176.925 176.094 -0.003 0.000 1.046 45 V CA -0.482 61.816 62.300 -0.003 0.000 1.066 45 V CB 0.446 32.266 31.823 -0.005 0.000 0.968 45 V HN 0.575 nan 8.190 nan 0.000 0.483 46 K N 2.813 123.212 120.400 -0.002 0.000 2.144 46 K HA 0.534 4.854 4.320 0.000 0.000 0.270 46 K C 0.962 177.561 176.600 -0.002 0.000 1.005 46 K CA 0.030 56.316 56.287 -0.002 0.000 0.932 46 K CB 1.296 33.795 32.500 -0.002 0.000 1.021 46 K HN 0.752 nan 8.250 nan 0.000 0.462 47 A N 3.468 126.287 122.820 -0.002 0.000 2.081 47 A HA 0.078 4.398 4.320 0.000 0.000 0.214 47 A C 1.012 178.595 177.584 -0.002 0.000 1.158 47 A CA 0.271 52.307 52.037 -0.002 0.000 0.724 47 A CB -0.320 18.679 19.000 -0.002 0.000 0.826 47 A HN 0.687 nan 8.150 nan 0.000 0.463 48 I N 0.000 120.569 120.570 -0.002 0.000 2.984 48 I HA 0.000 4.170 4.170 0.000 0.000 0.288 48 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 48 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 48 I HN 0.000 nan 8.210 nan 0.000 0.494