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 2yxr_1_C DATA FIRST_RESID 21 DATA SEQUENCE ETFSKIRVKP EHVIGVTVAF VIIEAILTYG RF 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.521 176.600 -0.132 0.000 1.382 21 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 21 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 22 T N 0.482 115.001 114.554 -0.058 0.000 2.885 22 T HA 0.465 4.815 4.350 -0.001 0.000 0.285 22 T C -0.222 174.564 174.700 0.144 0.000 1.019 22 T CA -0.539 61.524 62.100 -0.062 0.000 1.010 22 T CB 0.617 69.477 68.868 -0.013 0.000 1.022 22 T HN 0.313 nan 8.240 nan 0.000 0.466 23 F N 0.727 120.675 119.950 -0.004 0.000 2.645 23 F HA 0.147 4.674 4.527 -0.000 0.000 0.300 23 F C 1.113 176.910 175.800 -0.005 0.000 1.115 23 F CA -0.733 57.265 58.000 -0.004 0.000 1.355 23 F CB 0.455 39.453 39.000 -0.003 0.000 1.026 23 F HN 0.390 nan 8.300 nan 0.000 0.536 24 S N 1.570 117.371 115.700 0.168 0.000 2.498 24 S HA -0.011 4.459 4.470 -0.001 0.000 0.314 24 S C 1.348 175.988 174.600 0.067 0.000 1.141 24 S CA -0.286 57.969 58.200 0.091 0.000 1.087 24 S CB 0.698 63.929 63.200 0.052 0.000 1.178 24 S HN 0.358 nan 8.310 nan 0.000 0.533 25 K N 3.183 123.614 120.400 0.052 0.000 2.360 25 K HA -0.038 4.282 4.320 -0.001 0.000 0.201 25 K C 0.169 176.779 176.600 0.016 0.000 1.046 25 K CA 0.963 57.266 56.287 0.026 0.000 0.940 25 K CB -0.004 32.502 32.500 0.011 0.000 0.748 25 K HN 0.591 nan 8.250 nan 0.000 0.465 26 I N 1.409 121.988 120.570 0.016 0.000 2.525 26 I HA 0.288 4.458 4.170 -0.001 0.000 0.301 26 I C -0.118 175.998 176.117 -0.003 0.000 0.992 26 I CA -1.175 60.126 61.300 0.002 0.000 1.162 26 I CB 1.677 39.677 38.000 0.000 0.000 1.332 26 I HN -0.097 nan 8.210 nan 0.000 0.458 27 R N 4.179 124.668 120.500 -0.019 0.000 2.480 27 R HA 0.622 4.962 4.340 -0.001 0.000 0.306 27 R C -1.390 174.875 176.300 -0.057 0.000 0.958 27 R CA -0.814 55.270 56.100 -0.027 0.000 0.861 27 R CB 2.103 32.389 30.300 -0.023 0.000 1.171 27 R HN 0.347 nan 8.270 nan 0.000 0.445 28 V N 3.586 123.468 119.914 -0.054 0.000 2.487 28 V HA 0.388 4.507 4.120 -0.001 0.000 0.298 28 V C 0.143 176.199 176.094 -0.064 0.000 1.028 28 V CA -1.015 61.232 62.300 -0.088 0.000 0.860 28 V CB 2.182 33.975 31.823 -0.050 0.000 0.991 28 V HN 0.487 nan 8.190 nan 0.000 0.427 29 K N 5.232 125.573 120.400 -0.098 0.000 2.297 29 K HA 0.284 4.604 4.320 -0.001 0.000 0.286 29 K C -1.711 174.923 176.600 0.057 0.000 1.053 29 K CA -1.487 54.791 56.287 -0.015 0.000 0.940 29 K CB 1.499 34.000 32.500 0.001 0.000 1.019 29 K HN 0.322 nan 8.250 nan 0.000 0.475 30 P HA -0.276 nan 4.420 nan 0.000 0.219 30 P C 0.421 177.770 177.300 0.083 0.000 1.158 30 P CA 1.502 64.635 63.100 0.055 0.000 0.895 30 P CB 0.260 31.979 31.700 0.032 0.000 0.792 31 E N -2.136 118.121 120.200 0.094 0.000 2.169 31 E HA -0.250 4.100 4.350 -0.001 0.000 0.202 31 E C 1.871 178.520 176.600 0.082 0.000 1.016 31 E CA 1.534 57.983 56.400 0.082 0.000 0.817 31 E CB -0.900 28.855 29.700 0.091 0.000 0.736 31 E HN 0.501 nan 8.360 nan 0.000 0.462 32 H N -0.820 118.258 119.070 0.012 0.000 2.261 32 H HA -0.066 4.490 4.556 -0.001 0.000 0.301 32 H C 2.169 177.510 175.328 0.021 0.000 1.067 32 H CA 1.814 57.872 56.048 0.018 0.000 1.297 32 H CB -0.641 29.132 29.762 0.018 0.000 1.377 32 H HN 0.138 nan 8.280 nan 0.000 0.492 33 V N -0.142 119.862 119.914 0.149 0.000 2.282 33 V HA -0.273 3.847 4.120 -0.001 0.000 0.249 33 V C 2.278 178.399 176.094 0.045 0.000 1.057 33 V CA 1.823 64.170 62.300 0.077 0.000 1.032 33 V CB -0.923 30.926 31.823 0.044 0.000 0.645 33 V HN 0.293 nan 8.190 nan 0.000 0.447 34 I N 2.160 122.752 120.570 0.036 0.000 2.118 34 I HA -0.184 3.985 4.170 -0.001 0.000 0.241 34 I C 2.859 178.986 176.117 0.017 0.000 1.070 34 I CA 2.320 63.631 61.300 0.018 0.000 1.327 34 I CB -2.194 35.814 38.000 0.014 0.000 1.034 34 I HN 0.456 nan 8.210 nan 0.000 0.405 35 G N 0.984 109.788 108.800 0.005 0.000 2.433 35 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.216 35 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.216 35 G C 1.826 176.742 174.900 0.026 0.000 1.186 35 G CA 1.126 46.221 45.100 -0.009 0.000 0.779 35 G HN 0.283 nan 8.290 nan 0.000 0.543 36 V N 1.111 121.053 119.914 0.047 0.000 2.453 36 V HA -0.220 3.900 4.120 -0.001 0.000 0.252 36 V C 3.082 179.285 176.094 0.181 0.000 1.068 36 V CA 2.338 64.704 62.300 0.110 0.000 1.070 36 V CB -0.970 30.930 31.823 0.129 0.000 0.664 36 V HN 0.400 nan 8.190 nan 0.000 0.461 37 T N 0.130 114.750 114.554 0.108 0.000 2.770 37 T HA -0.115 4.235 4.350 -0.001 0.000 0.263 37 T C 1.944 176.721 174.700 0.128 0.000 1.039 37 T CA 1.568 63.724 62.100 0.093 0.000 1.142 37 T CB -0.221 68.650 68.868 0.006 0.000 0.868 37 T HN 0.359 nan 8.240 nan 0.000 0.435 38 V N 2.051 122.010 119.914 0.075 0.000 2.660 38 V HA -0.184 3.936 4.120 -0.001 0.000 0.257 38 V C 2.771 178.912 176.094 0.078 0.000 1.088 38 V CA 1.461 63.796 62.300 0.058 0.000 1.106 38 V CB -1.501 30.338 31.823 0.026 0.000 0.686 38 V HN 0.505 nan 8.190 nan 0.000 0.481 39 A N 0.137 123.020 122.820 0.105 0.000 1.832 39 A HA -0.152 4.168 4.320 -0.001 0.000 0.214 39 A C 2.012 179.659 177.584 0.106 0.000 1.200 39 A CA 1.752 53.839 52.037 0.082 0.000 0.610 39 A CB -0.861 18.190 19.000 0.084 0.000 0.842 39 A HN 0.390 nan 8.150 nan 0.000 0.444 40 F N 0.219 120.173 119.950 0.006 0.000 2.111 40 F HA -0.269 4.258 4.527 -0.000 0.000 0.300 40 F C 2.463 178.271 175.800 0.013 0.000 1.088 40 F CA 1.877 59.884 58.000 0.012 0.000 1.243 40 F CB -0.718 38.290 39.000 0.013 0.000 0.996 40 F HN 0.034 nan 8.300 nan 0.000 0.483 41 V N 0.280 120.318 119.914 0.208 0.000 2.214 41 V HA -0.345 3.774 4.120 -0.001 0.000 0.244 41 V C 2.383 178.513 176.094 0.060 0.000 1.045 41 V CA 1.798 64.163 62.300 0.108 0.000 0.993 41 V CB -0.746 31.115 31.823 0.064 0.000 0.633 41 V HN 0.174 nan 8.190 nan 0.000 0.449 42 I N -0.271 120.322 120.570 0.037 0.000 2.113 42 I HA -0.320 3.849 4.170 -0.001 0.000 0.242 42 I C 2.378 178.502 176.117 0.012 0.000 1.057 42 I CA 2.069 63.378 61.300 0.015 0.000 1.314 42 I CB -1.107 36.897 38.000 0.006 0.000 1.022 42 I HN 0.297 nan 8.210 nan 0.000 0.408 43 I N 0.428 120.994 120.570 -0.006 0.000 2.052 43 I HA -0.336 3.833 4.170 -0.001 0.000 0.235 43 I C 2.439 178.556 176.117 0.001 0.000 1.046 43 I CA 1.844 63.124 61.300 -0.032 0.000 1.308 43 I CB -0.462 37.471 38.000 -0.111 0.000 1.031 43 I HN 0.215 nan 8.210 nan 0.000 0.395 44 E N 0.507 120.720 120.200 0.022 0.000 2.208 44 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 44 E C 2.112 178.801 176.600 0.149 0.000 0.988 44 E CA 0.984 57.431 56.400 0.078 0.000 0.828 44 E CB -0.129 29.634 29.700 0.105 0.000 0.763 44 E HN 0.494 nan 8.360 nan 0.000 0.478 45 A N 0.146 123.028 122.820 0.103 0.000 2.067 45 A HA -0.097 4.223 4.320 -0.001 0.000 0.219 45 A C 1.932 179.591 177.584 0.126 0.000 1.158 45 A CA 0.999 53.079 52.037 0.072 0.000 0.661 45 A CB -0.173 18.817 19.000 -0.016 0.000 0.801 45 A HN 0.209 nan 8.150 nan 0.000 0.452 46 I N -2.063 118.570 120.570 0.105 0.000 3.718 46 I HA 0.049 4.218 4.170 -0.001 0.000 0.297 46 I C 2.006 178.177 176.117 0.090 0.000 1.220 46 I CA 0.167 61.524 61.300 0.094 0.000 1.381 46 I CB 0.014 38.039 38.000 0.042 0.000 1.238 46 I HN 0.307 nan 8.210 nan 0.000 0.448 47 L N 0.964 122.227 121.223 0.067 0.000 2.129 47 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 47 L C 2.013 178.909 176.870 0.043 0.000 1.087 47 L CA 2.193 57.056 54.840 0.039 0.000 0.757 47 L CB -0.643 41.425 42.059 0.016 0.000 0.896 47 L HN 0.157 nan 8.230 nan 0.000 0.434 48 T N -2.148 112.455 114.554 0.081 0.000 3.115 48 T HA 0.105 4.455 4.350 -0.001 0.000 0.235 48 T C 0.183 174.860 174.700 -0.039 0.000 0.999 48 T CA 0.363 62.452 62.100 -0.018 0.000 1.276 48 T CB -0.380 68.431 68.868 -0.095 0.000 0.967 48 T HN 0.058 nan 8.240 nan 0.000 0.420 49 Y N 1.012 121.325 120.300 0.021 0.000 2.335 49 Y HA 0.406 4.955 4.550 -0.001 0.000 0.348 49 Y C 1.826 177.742 175.900 0.027 0.000 1.280 49 Y CA 0.077 58.191 58.100 0.023 0.000 1.504 49 Y CB -0.409 38.063 38.460 0.020 0.000 1.366 49 Y HN 0.544 nan 8.280 nan 0.000 0.621 50 G N 0.203 109.125 108.800 0.203 0.000 2.153 50 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.252 50 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.252 50 G C 0.322 175.290 174.900 0.113 0.000 0.994 50 G CA -0.283 44.895 45.100 0.130 0.000 0.698 50 G HN 0.483 nan 8.290 nan 0.000 0.521 51 R N -1.072 119.490 120.500 0.104 0.000 2.478 51 R HA 0.176 4.516 4.340 -0.001 0.000 0.277 51 R C 0.847 177.282 176.300 0.226 0.000 0.913 51 R CA 0.923 57.093 56.100 0.116 0.000 1.125 51 R CB -0.811 29.532 30.300 0.072 0.000 0.863 51 R HN 1.169 nan 8.270 nan 0.000 0.426 52 F N 0.000 119.952 119.950 0.003 0.000 0.000 52 F HA 0.000 4.527 4.527 -0.001 0.000 0.000 52 F CA 0.000 58.002 58.000 0.003 0.000 0.000 52 F CB 0.000 39.001 39.000 0.002 0.000 0.000 52 F HN 0.000 nan 8.300 nan 0.000 0.000