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 2yxq_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 0.000 176.511 176.600 -0.149 0.000 1.382 21 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 21 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 22 T N 0.477 114.983 114.554 -0.080 0.000 2.887 22 T HA 0.466 4.816 4.350 -0.000 0.000 0.288 22 T C -0.234 174.525 174.700 0.098 0.000 1.021 22 T CA -0.552 61.486 62.100 -0.102 0.000 1.000 22 T CB 0.660 69.506 68.868 -0.036 0.000 1.034 22 T HN 0.312 nan 8.240 nan 0.000 0.467 23 F N 0.660 120.608 119.950 -0.003 0.000 2.645 23 F HA 0.138 4.665 4.527 -0.000 0.000 0.300 23 F C 1.194 176.992 175.800 -0.003 0.000 1.115 23 F CA -0.737 57.261 58.000 -0.003 0.000 1.355 23 F CB 0.407 39.406 39.000 -0.002 0.000 1.026 23 F HN 0.387 nan 8.300 nan 0.000 0.536 24 S N 1.632 117.429 115.700 0.162 0.000 2.503 24 S HA -0.027 4.443 4.470 -0.000 0.000 0.317 24 S C 1.398 176.039 174.600 0.069 0.000 1.162 24 S CA -0.225 58.028 58.200 0.089 0.000 1.124 24 S CB 0.541 63.770 63.200 0.048 0.000 1.207 24 S HN 0.358 nan 8.310 nan 0.000 0.538 25 K N 3.060 123.496 120.400 0.059 0.000 2.362 25 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 25 K C 0.176 176.788 176.600 0.021 0.000 1.045 25 K CA 1.013 57.320 56.287 0.034 0.000 0.936 25 K CB -0.010 32.502 32.500 0.020 0.000 0.747 25 K HN 0.589 nan 8.250 nan 0.000 0.467 26 I N 1.269 121.851 120.570 0.019 0.000 2.525 26 I HA 0.293 4.463 4.170 -0.000 0.000 0.301 26 I C -0.119 175.998 176.117 0.000 0.000 0.992 26 I CA -1.202 60.102 61.300 0.006 0.000 1.162 26 I CB 1.724 39.726 38.000 0.004 0.000 1.332 26 I HN -0.108 nan 8.210 nan 0.000 0.458 27 R N 3.976 124.467 120.500 -0.015 0.000 2.534 27 R HA 0.655 4.995 4.340 -0.000 0.000 0.301 27 R C -1.360 174.909 176.300 -0.052 0.000 0.961 27 R CA -0.835 55.250 56.100 -0.024 0.000 0.871 27 R CB 2.136 32.423 30.300 -0.022 0.000 1.170 27 R HN 0.354 nan 8.270 nan 0.000 0.446 28 V N 3.384 123.269 119.914 -0.049 0.000 2.487 28 V HA 0.387 4.507 4.120 -0.000 0.000 0.298 28 V C 0.088 176.145 176.094 -0.062 0.000 1.028 28 V CA -1.018 61.234 62.300 -0.081 0.000 0.860 28 V CB 2.209 34.008 31.823 -0.039 0.000 0.991 28 V HN 0.491 nan 8.190 nan 0.000 0.427 29 K N 5.262 125.600 120.400 -0.104 0.000 2.276 29 K HA 0.291 4.611 4.320 -0.000 0.000 0.285 29 K C -1.720 174.909 176.600 0.048 0.000 1.062 29 K CA -1.527 54.744 56.287 -0.026 0.000 0.918 29 K CB 1.591 34.078 32.500 -0.022 0.000 1.055 29 K HN 0.332 nan 8.250 nan 0.000 0.477 30 P HA -0.301 nan 4.420 nan 0.000 0.225 30 P C 0.437 177.790 177.300 0.088 0.000 1.154 30 P CA 1.576 64.710 63.100 0.057 0.000 0.933 30 P CB 0.259 31.980 31.700 0.034 0.000 0.790 31 E N -2.325 117.935 120.200 0.100 0.000 2.169 31 E HA -0.254 4.096 4.350 -0.000 0.000 0.202 31 E C 1.856 178.519 176.600 0.106 0.000 1.016 31 E CA 1.579 58.037 56.400 0.096 0.000 0.817 31 E CB -0.836 28.929 29.700 0.109 0.000 0.736 31 E HN 0.509 nan 8.360 nan 0.000 0.462 32 H N -0.775 118.305 119.070 0.017 0.000 2.256 32 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 32 H C 2.199 177.545 175.328 0.030 0.000 1.062 32 H CA 1.826 57.887 56.048 0.023 0.000 1.283 32 H CB -0.772 29.003 29.762 0.022 0.000 1.379 32 H HN 0.122 nan 8.280 nan 0.000 0.493 33 V N -0.067 119.945 119.914 0.164 0.000 2.313 33 V HA -0.300 3.819 4.120 -0.000 0.000 0.253 33 V C 2.227 178.359 176.094 0.064 0.000 1.070 33 V CA 1.889 64.246 62.300 0.095 0.000 1.057 33 V CB -0.981 30.878 31.823 0.060 0.000 0.653 33 V HN 0.291 nan 8.190 nan 0.000 0.450 34 I N 2.178 122.779 120.570 0.051 0.000 2.099 34 I HA -0.134 4.036 4.170 -0.000 0.000 0.239 34 I C 2.899 179.033 176.117 0.029 0.000 1.066 34 I CA 2.198 63.517 61.300 0.031 0.000 1.324 34 I CB -2.197 35.817 38.000 0.023 0.000 1.037 34 I HN 0.444 nan 8.210 nan 0.000 0.401 35 G N 0.835 109.642 108.800 0.012 0.000 2.422 35 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 35 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 35 G C 1.841 176.759 174.900 0.030 0.000 1.146 35 G CA 1.001 46.098 45.100 -0.005 0.000 0.769 35 G HN 0.290 nan 8.290 nan 0.000 0.547 36 V N 1.014 120.962 119.914 0.057 0.000 2.469 36 V HA -0.186 3.933 4.120 -0.000 0.000 0.251 36 V C 3.087 179.312 176.094 0.219 0.000 1.064 36 V CA 2.293 64.668 62.300 0.125 0.000 1.066 36 V CB -0.892 31.024 31.823 0.154 0.000 0.667 36 V HN 0.386 nan 8.190 nan 0.000 0.461 37 T N 0.236 114.880 114.554 0.149 0.000 2.770 37 T HA -0.118 4.232 4.350 -0.000 0.000 0.263 37 T C 1.953 176.740 174.700 0.144 0.000 1.039 37 T CA 1.564 63.746 62.100 0.136 0.000 1.142 37 T CB -0.253 68.634 68.868 0.032 0.000 0.868 37 T HN 0.331 nan 8.240 nan 0.000 0.435 38 V N 1.994 121.958 119.914 0.083 0.000 2.660 38 V HA -0.187 3.933 4.120 -0.000 0.000 0.257 38 V C 2.729 178.869 176.094 0.076 0.000 1.088 38 V CA 1.469 63.805 62.300 0.060 0.000 1.106 38 V CB -1.471 30.369 31.823 0.028 0.000 0.686 38 V HN 0.511 nan 8.190 nan 0.000 0.481 39 A N -0.007 122.874 122.820 0.102 0.000 1.832 39 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 39 A C 1.997 179.638 177.584 0.095 0.000 1.204 39 A CA 1.524 53.601 52.037 0.067 0.000 0.606 39 A CB -0.797 18.228 19.000 0.042 0.000 0.849 39 A HN 0.380 nan 8.150 nan 0.000 0.445 40 F N 0.314 120.268 119.950 0.006 0.000 2.063 40 F HA -0.280 4.246 4.527 -0.000 0.000 0.298 40 F C 2.494 178.303 175.800 0.016 0.000 1.105 40 F CA 1.989 59.997 58.000 0.013 0.000 1.215 40 F CB -0.808 38.201 39.000 0.014 0.000 0.972 40 F HN 0.036 nan 8.300 nan 0.000 0.483 41 V N 0.499 120.550 119.914 0.228 0.000 2.223 41 V HA -0.376 3.744 4.120 -0.000 0.000 0.246 41 V C 2.368 178.510 176.094 0.080 0.000 1.045 41 V CA 1.956 64.328 62.300 0.121 0.000 1.004 41 V CB -0.783 31.081 31.823 0.068 0.000 0.641 41 V HN 0.215 nan 8.190 nan 0.000 0.457 42 I N -0.399 120.202 120.570 0.052 0.000 2.143 42 I HA -0.315 3.854 4.170 -0.000 0.000 0.245 42 I C 2.344 178.478 176.117 0.028 0.000 1.068 42 I CA 2.067 63.384 61.300 0.028 0.000 1.326 42 I CB -1.121 36.887 38.000 0.013 0.000 1.028 42 I HN 0.315 nan 8.210 nan 0.000 0.412 43 I N 0.464 121.043 120.570 0.014 0.000 2.052 43 I HA -0.324 3.846 4.170 -0.000 0.000 0.235 43 I C 2.481 178.618 176.117 0.033 0.000 1.046 43 I CA 1.763 63.058 61.300 -0.008 0.000 1.308 43 I CB -0.453 37.498 38.000 -0.081 0.000 1.031 43 I HN 0.186 nan 8.210 nan 0.000 0.395 44 E N 0.663 120.904 120.200 0.067 0.000 2.150 44 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 44 E C 2.176 178.886 176.600 0.183 0.000 0.985 44 E CA 1.134 57.604 56.400 0.117 0.000 0.814 44 E CB -0.201 29.589 29.700 0.150 0.000 0.752 44 E HN 0.494 nan 8.360 nan 0.000 0.466 45 A N 0.262 123.167 122.820 0.142 0.000 2.024 45 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 45 A C 2.005 179.695 177.584 0.176 0.000 1.164 45 A CA 1.148 53.253 52.037 0.114 0.000 0.643 45 A CB -0.288 18.712 19.000 -0.001 0.000 0.806 45 A HN 0.215 nan 8.150 nan 0.000 0.451 46 I N -2.034 118.615 120.570 0.133 0.000 3.445 46 I HA 0.024 4.194 4.170 -0.000 0.000 0.288 46 I C 2.072 178.254 176.117 0.108 0.000 1.198 46 I CA 0.259 61.628 61.300 0.115 0.000 1.417 46 I CB -0.055 37.978 38.000 0.055 0.000 1.205 46 I HN 0.325 nan 8.210 nan 0.000 0.448 47 L N 0.940 122.212 121.223 0.082 0.000 2.129 47 L HA -0.205 4.134 4.340 -0.000 0.000 0.212 47 L C 2.012 178.908 176.870 0.043 0.000 1.087 47 L CA 2.165 57.034 54.840 0.048 0.000 0.757 47 L CB -0.635 41.444 42.059 0.032 0.000 0.896 47 L HN 0.193 nan 8.230 nan 0.000 0.434 48 T N -2.285 112.313 114.554 0.073 0.000 3.115 48 T HA 0.112 4.462 4.350 -0.000 0.000 0.235 48 T C 0.307 174.951 174.700 -0.094 0.000 0.999 48 T CA 0.385 62.447 62.100 -0.063 0.000 1.276 48 T CB -0.421 68.323 68.868 -0.206 0.000 0.967 48 T HN 0.074 nan 8.240 nan 0.000 0.420 49 Y N 1.036 121.352 120.300 0.026 0.000 2.223 49 Y HA 0.409 4.958 4.550 -0.000 0.000 0.352 49 Y C 1.919 177.837 175.900 0.031 0.000 1.293 49 Y CA 0.020 58.137 58.100 0.027 0.000 1.601 49 Y CB -0.547 37.927 38.460 0.023 0.000 1.407 49 Y HN 0.527 nan 8.280 nan 0.000 0.639 50 G N -0.152 108.774 108.800 0.210 0.000 2.168 50 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 50 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 50 G C 0.403 175.374 174.900 0.118 0.000 0.997 50 G CA -0.109 45.072 45.100 0.135 0.000 0.708 50 G HN 0.482 nan 8.290 nan 0.000 0.520 51 R N -1.117 119.448 120.500 0.109 0.000 2.457 51 R HA 0.141 4.481 4.340 -0.000 0.000 0.274 51 R C 0.883 177.319 176.300 0.227 0.000 0.935 51 R CA 0.890 57.061 56.100 0.118 0.000 1.115 51 R CB -0.787 29.559 30.300 0.078 0.000 0.860 51 R HN 1.139 nan 8.270 nan 0.000 0.426 52 F N 0.000 119.953 119.950 0.004 0.000 0.000 52 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 52 F CA 0.000 58.002 58.000 0.004 0.000 0.000 52 F CB 0.000 39.002 39.000 0.004 0.000 0.000 52 F HN 0.000 nan 8.300 nan 0.000 0.000