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 3dkn_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 0.000 176.526 176.600 -0.123 0.000 1.382 21 E CA 0.000 56.371 56.400 -0.049 0.000 0.976 21 E CB 0.000 29.706 29.700 0.011 0.000 0.812 22 T N 0.637 115.159 114.554 -0.054 0.000 2.856 22 T HA 0.443 4.793 4.350 0.000 0.000 0.283 22 T C -0.127 174.651 174.700 0.129 0.000 1.008 22 T CA -0.531 61.524 62.100 -0.075 0.000 0.997 22 T CB 0.514 69.365 68.868 -0.029 0.000 0.992 22 T HN 0.312 nan 8.240 nan 0.000 0.454 23 F N 0.725 120.673 119.950 -0.004 0.000 2.664 23 F HA 0.120 4.647 4.527 -0.000 0.000 0.301 23 F C 1.245 177.043 175.800 -0.004 0.000 1.126 23 F CA -0.715 57.283 58.000 -0.003 0.000 1.373 23 F CB 0.315 39.314 39.000 -0.003 0.000 1.042 23 F HN 0.392 nan 8.300 nan 0.000 0.535 24 S N 1.624 117.419 115.700 0.158 0.000 2.503 24 S HA -0.025 4.445 4.470 0.000 0.000 0.317 24 S C 1.416 176.057 174.600 0.067 0.000 1.162 24 S CA -0.244 58.008 58.200 0.087 0.000 1.124 24 S CB 0.476 63.703 63.200 0.046 0.000 1.207 24 S HN 0.359 nan 8.310 nan 0.000 0.538 25 K N 3.122 123.557 120.400 0.058 0.000 2.362 25 K HA -0.062 4.258 4.320 0.000 0.000 0.202 25 K C 0.125 176.737 176.600 0.019 0.000 1.045 25 K CA 1.010 57.316 56.287 0.032 0.000 0.936 25 K CB -0.020 32.492 32.500 0.020 0.000 0.747 25 K HN 0.585 nan 8.250 nan 0.000 0.467 26 I N 1.444 122.025 120.570 0.019 0.000 2.493 26 I HA 0.293 4.463 4.170 0.000 0.000 0.298 26 I C -0.172 175.944 176.117 -0.001 0.000 0.998 26 I CA -1.208 60.094 61.300 0.004 0.000 1.137 26 I CB 1.744 39.745 38.000 0.002 0.000 1.310 26 I HN -0.116 nan 8.210 nan 0.000 0.445 27 R N 4.346 124.836 120.500 -0.016 0.000 2.437 27 R HA 0.638 4.978 4.340 0.000 0.000 0.310 27 R C -1.292 174.976 176.300 -0.053 0.000 0.955 27 R CA -0.839 55.246 56.100 -0.025 0.000 0.851 27 R CB 2.047 32.333 30.300 -0.022 0.000 1.161 27 R HN 0.356 nan 8.270 nan 0.000 0.446 28 V N 3.672 123.556 119.914 -0.051 0.000 2.444 28 V HA 0.367 4.487 4.120 0.000 0.000 0.294 28 V C 0.143 176.200 176.094 -0.062 0.000 1.022 28 V CA -0.991 61.261 62.300 -0.081 0.000 0.850 28 V CB 2.106 33.904 31.823 -0.042 0.000 0.992 28 V HN 0.486 nan 8.190 nan 0.000 0.426 29 K N 5.369 125.710 120.400 -0.098 0.000 2.312 29 K HA 0.277 4.597 4.320 0.000 0.000 0.287 29 K C -1.690 174.940 176.600 0.050 0.000 1.062 29 K CA -1.529 54.745 56.287 -0.021 0.000 0.934 29 K CB 1.581 34.075 32.500 -0.010 0.000 1.027 29 K HN 0.331 nan 8.250 nan 0.000 0.478 30 P HA -0.274 nan 4.420 nan 0.000 0.222 30 P C 0.372 177.722 177.300 0.084 0.000 1.155 30 P CA 1.478 64.612 63.100 0.056 0.000 0.890 30 P CB 0.284 32.004 31.700 0.033 0.000 0.790 31 E N -2.285 117.975 120.200 0.101 0.000 2.187 31 E HA -0.231 4.119 4.350 0.000 0.000 0.199 31 E C 1.837 178.498 176.600 0.102 0.000 1.004 31 E CA 1.400 57.856 56.400 0.094 0.000 0.813 31 E CB -0.781 28.980 29.700 0.103 0.000 0.736 31 E HN 0.495 nan 8.360 nan 0.000 0.468 32 H N -0.744 118.335 119.070 0.016 0.000 2.261 32 H HA -0.066 4.490 4.556 0.000 0.000 0.301 32 H C 2.180 177.525 175.328 0.028 0.000 1.067 32 H CA 1.815 57.876 56.048 0.022 0.000 1.297 32 H CB -0.725 29.050 29.762 0.021 0.000 1.377 32 H HN 0.113 nan 8.280 nan 0.000 0.492 33 V N -0.005 120.007 119.914 0.162 0.000 2.313 33 V HA -0.296 3.824 4.120 0.000 0.000 0.253 33 V C 2.253 178.385 176.094 0.062 0.000 1.070 33 V CA 1.907 64.262 62.300 0.093 0.000 1.057 33 V CB -0.959 30.898 31.823 0.057 0.000 0.653 33 V HN 0.303 nan 8.190 nan 0.000 0.450 34 I N 2.094 122.694 120.570 0.050 0.000 2.099 34 I HA -0.141 4.029 4.170 0.000 0.000 0.239 34 I C 2.912 179.046 176.117 0.028 0.000 1.066 34 I CA 2.259 63.577 61.300 0.030 0.000 1.324 34 I CB -2.113 35.901 38.000 0.022 0.000 1.037 34 I HN 0.457 nan 8.210 nan 0.000 0.401 35 G N 0.827 109.634 108.800 0.011 0.000 2.442 35 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 35 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 35 G C 1.813 176.727 174.900 0.022 0.000 1.141 35 G CA 0.913 46.008 45.100 -0.009 0.000 0.763 35 G HN 0.292 nan 8.290 nan 0.000 0.554 36 V N 0.952 120.898 119.914 0.054 0.000 2.515 36 V HA -0.146 3.974 4.120 0.000 0.000 0.250 36 V C 3.043 179.257 176.094 0.201 0.000 1.058 36 V CA 2.195 64.565 62.300 0.117 0.000 1.064 36 V CB -0.704 31.206 31.823 0.145 0.000 0.675 36 V HN 0.382 nan 8.190 nan 0.000 0.461 37 T N 0.175 114.812 114.554 0.137 0.000 2.851 37 T HA -0.091 4.260 4.350 0.000 0.000 0.262 37 T C 1.932 176.714 174.700 0.137 0.000 1.043 37 T CA 1.398 63.578 62.100 0.132 0.000 1.140 37 T CB -0.138 68.750 68.868 0.033 0.000 0.872 37 T HN 0.350 nan 8.240 nan 0.000 0.446 38 V N 1.916 121.879 119.914 0.081 0.000 2.688 38 V HA -0.136 3.984 4.120 0.000 0.000 0.256 38 V C 2.743 178.879 176.094 0.070 0.000 1.084 38 V CA 1.349 63.683 62.300 0.056 0.000 1.103 38 V CB -1.481 30.357 31.823 0.025 0.000 0.688 38 V HN 0.500 nan 8.190 nan 0.000 0.480 39 A N 0.178 123.056 122.820 0.095 0.000 1.832 39 A HA -0.095 4.225 4.320 0.000 0.000 0.214 39 A C 1.992 179.624 177.584 0.079 0.000 1.204 39 A CA 1.522 53.594 52.037 0.060 0.000 0.606 39 A CB -0.831 18.194 19.000 0.042 0.000 0.849 39 A HN 0.376 nan 8.150 nan 0.000 0.445 40 F N 0.254 120.207 119.950 0.007 0.000 2.085 40 F HA -0.273 4.254 4.527 0.000 0.000 0.299 40 F C 2.502 178.311 175.800 0.015 0.000 1.096 40 F CA 1.956 59.964 58.000 0.013 0.000 1.227 40 F CB -0.757 38.252 39.000 0.014 0.000 0.983 40 F HN 0.035 nan 8.300 nan 0.000 0.482 41 V N 0.326 120.367 119.914 0.212 0.000 2.214 41 V HA -0.351 3.769 4.120 0.000 0.000 0.247 41 V C 2.389 178.525 176.094 0.069 0.000 1.051 41 V CA 1.843 64.211 62.300 0.113 0.000 1.003 41 V CB -0.695 31.167 31.823 0.066 0.000 0.635 41 V HN 0.203 nan 8.190 nan 0.000 0.447 42 I N -0.376 120.220 120.570 0.043 0.000 2.113 42 I HA -0.310 3.860 4.170 0.000 0.000 0.242 42 I C 2.348 178.477 176.117 0.020 0.000 1.057 42 I CA 2.076 63.389 61.300 0.020 0.000 1.314 42 I CB -1.064 36.941 38.000 0.007 0.000 1.022 42 I HN 0.292 nan 8.210 nan 0.000 0.408 43 I N 0.576 121.147 120.570 0.003 0.000 2.052 43 I HA -0.342 3.828 4.170 0.000 0.000 0.235 43 I C 2.493 178.624 176.117 0.023 0.000 1.046 43 I CA 1.841 63.130 61.300 -0.018 0.000 1.308 43 I CB -0.469 37.475 38.000 -0.092 0.000 1.031 43 I HN 0.201 nan 8.210 nan 0.000 0.395 44 E N 0.626 120.857 120.200 0.052 0.000 2.150 44 E HA -0.149 4.201 4.350 0.000 0.000 0.193 44 E C 2.160 178.867 176.600 0.177 0.000 0.985 44 E CA 1.146 57.609 56.400 0.105 0.000 0.814 44 E CB -0.223 29.559 29.700 0.136 0.000 0.752 44 E HN 0.514 nan 8.360 nan 0.000 0.466 45 A N 0.289 123.191 122.820 0.137 0.000 2.070 45 A HA -0.144 4.176 4.320 0.000 0.000 0.220 45 A C 1.992 179.675 177.584 0.166 0.000 1.159 45 A CA 1.136 53.238 52.037 0.109 0.000 0.656 45 A CB -0.263 18.733 19.000 -0.006 0.000 0.800 45 A HN 0.219 nan 8.150 nan 0.000 0.453 46 I N -2.051 118.596 120.570 0.128 0.000 3.883 46 I HA 0.044 4.214 4.170 0.000 0.000 0.305 46 I C 2.012 178.190 176.117 0.102 0.000 1.247 46 I CA 0.201 61.567 61.300 0.110 0.000 1.350 46 I CB 0.065 38.096 38.000 0.051 0.000 1.194 46 I HN 0.328 nan 8.210 nan 0.000 0.441 47 L N 0.876 122.147 121.223 0.080 0.000 2.127 47 L HA -0.158 4.182 4.340 0.000 0.000 0.211 47 L C 2.012 178.909 176.870 0.045 0.000 1.089 47 L CA 2.151 57.019 54.840 0.047 0.000 0.757 47 L CB -0.579 41.498 42.059 0.030 0.000 0.899 47 L HN 0.148 nan 8.230 nan 0.000 0.434 48 T N -2.078 112.523 114.554 0.079 0.000 3.115 48 T HA 0.108 4.458 4.350 0.000 0.000 0.235 48 T C 0.368 175.022 174.700 -0.076 0.000 0.999 48 T CA 0.440 62.513 62.100 -0.044 0.000 1.276 48 T CB -0.429 68.348 68.868 -0.152 0.000 0.967 48 T HN 0.085 nan 8.240 nan 0.000 0.420 49 Y N 1.049 121.364 120.300 0.024 0.000 2.158 49 Y HA 0.389 4.939 4.550 0.000 0.000 0.365 49 Y C 1.949 177.867 175.900 0.030 0.000 1.301 49 Y CA 0.075 58.190 58.100 0.026 0.000 1.735 49 Y CB -0.643 37.830 38.460 0.022 0.000 1.509 49 Y HN 0.518 nan 8.280 nan 0.000 0.657 50 G N -0.081 108.843 108.800 0.208 0.000 2.203 50 G HA2 -0.320 3.640 3.960 0.000 0.000 0.263 50 G HA3 -0.320 3.640 3.960 0.000 0.000 0.263 50 G C 0.376 175.345 174.900 0.116 0.000 1.012 50 G CA -0.054 45.126 45.100 0.133 0.000 0.749 50 G HN 0.457 nan 8.290 nan 0.000 0.512 51 R N -1.164 119.400 120.500 0.107 0.000 2.474 51 R HA 0.181 4.521 4.340 0.000 0.000 0.275 51 R C 0.844 177.281 176.300 0.229 0.000 0.945 51 R CA 0.837 57.008 56.100 0.119 0.000 1.115 51 R CB -0.781 29.567 30.300 0.079 0.000 0.874 51 R HN 1.117 nan 8.270 nan 0.000 0.421 52 F N 0.000 119.953 119.950 0.005 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