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 4aiy_1_F DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 1 F HA 0.000 4.544 4.527 0.028 0.000 0.279 1 F C 0.000 175.821 175.800 0.035 0.000 0.967 1 F CA 0.000 58.015 58.000 0.024 0.000 1.383 1 F CB 0.000 39.010 39.000 0.017 0.000 1.145 2 V N 0.330 120.377 119.914 0.221 0.000 2.719 2 V HA -0.220 4.016 4.120 0.193 0.000 0.252 2 V C 0.609 176.724 176.094 0.034 0.000 1.065 2 V CA 1.549 63.934 62.300 0.142 0.000 1.086 2 V CB -0.116 31.783 31.823 0.127 0.000 0.700 2 V HN -0.069 8.263 8.190 0.237 0.000 0.467 3 N N 0.098 118.802 118.700 0.007 0.000 2.094 3 N HA -0.327 4.407 4.740 -0.009 0.000 0.191 3 N C 2.057 177.537 175.510 -0.049 0.000 1.023 3 N CA 3.098 56.138 53.050 -0.018 0.000 0.857 3 N CB -0.545 37.933 38.487 -0.014 0.000 1.013 3 N HN 0.158 8.534 8.380 0.029 0.022 0.426 4 Q N 0.077 119.813 119.800 -0.107 0.000 2.002 4 Q HA -0.363 3.931 4.340 -0.078 0.000 0.204 4 Q C 2.405 178.371 176.000 -0.057 0.000 0.988 4 Q CA 3.737 59.469 55.803 -0.117 0.000 0.843 4 Q CB -0.095 28.492 28.738 -0.252 0.000 0.908 4 Q HN -0.136 8.036 8.270 -0.157 0.004 0.420 5 H N -1.724 117.266 119.070 -0.134 0.000 2.543 5 H HA -0.220 4.320 4.556 -0.027 0.000 0.286 5 H C 0.407 175.693 175.328 -0.069 0.000 1.037 5 H CA 2.332 58.343 56.048 -0.062 0.000 1.250 5 H CB -0.025 29.719 29.762 -0.029 0.000 1.373 5 H HN -0.143 8.117 8.280 -0.034 0.000 0.580 6 L N -4.317 116.929 121.223 0.038 0.000 2.347 6 L HA 0.066 4.387 4.340 -0.031 0.000 0.196 6 L C 2.017 178.765 176.870 -0.203 0.000 1.072 6 L CA 1.331 56.137 54.840 -0.057 0.000 0.817 6 L CB 0.874 42.911 42.059 -0.037 0.000 1.029 6 L HN -0.828 7.226 8.230 0.023 0.190 0.478 7 C N -1.055 118.159 119.300 -0.144 0.000 2.422 7 C HA -0.169 4.138 4.460 -0.255 0.000 0.279 7 C C 2.625 177.542 174.990 -0.123 0.000 1.305 7 C CA 1.885 60.813 59.018 -0.150 0.000 1.757 7 C CB -1.861 25.852 27.740 -0.045 0.000 1.962 7 C HN 0.883 8.941 8.230 -0.083 0.121 0.499 8 G N 0.548 109.304 108.800 -0.073 0.000 2.485 8 G HA2 -0.417 3.617 3.960 0.124 0.000 0.221 8 G HA3 -0.417 3.594 3.960 0.086 0.000 0.221 8 G C 0.667 175.425 174.900 -0.237 0.000 1.115 8 G CA 2.049 47.143 45.100 -0.010 0.000 0.751 8 G HN 0.218 8.454 8.290 -0.066 0.014 0.567 9 S N 0.633 116.173 115.700 -0.267 0.000 2.423 9 S HA -0.239 4.051 4.470 -0.301 0.000 0.231 9 S C 1.932 176.473 174.600 -0.099 0.000 1.014 9 S CA 2.845 60.889 58.200 -0.259 0.000 0.965 9 S CB 0.152 63.199 63.200 -0.254 0.000 0.785 9 S HN -0.516 7.483 8.310 -0.259 0.155 0.495 10 H N 0.933 119.930 119.070 -0.122 0.000 2.497 10 H HA 0.040 4.536 4.556 -0.100 0.000 0.282 10 H C 1.982 177.244 175.328 -0.110 0.000 1.003 10 H CA 0.724 56.714 56.048 -0.096 0.000 1.307 10 H CB -0.036 29.695 29.762 -0.051 0.000 1.437 10 H HN -0.121 7.879 8.280 -0.222 0.147 0.544 11 L N -1.358 119.874 121.223 0.015 0.000 2.046 11 L HA -0.308 4.039 4.340 0.013 0.000 0.208 11 L C 1.948 178.740 176.870 -0.130 0.000 1.077 11 L CA 3.301 58.137 54.840 -0.007 0.000 0.747 11 L CB -0.645 41.478 42.059 0.107 0.000 0.896 11 L HN -0.283 7.846 8.230 -0.008 0.097 0.432 12 V N -4.447 115.308 119.914 -0.266 0.000 2.407 12 V HA -0.426 3.365 4.120 -0.549 0.000 0.248 12 V C 1.595 177.416 176.094 -0.455 0.000 1.055 12 V CA 3.471 65.512 62.300 -0.432 0.000 1.049 12 V CB -1.497 30.094 31.823 -0.386 0.000 0.662 12 V HN -0.541 7.467 8.190 -0.296 0.004 0.455 13 E N 0.613 120.654 120.200 -0.263 0.000 2.085 13 E HA -0.407 3.809 4.350 -0.224 0.000 0.194 13 E C 2.192 178.882 176.600 0.151 0.000 0.994 13 E CA 3.304 59.669 56.400 -0.059 0.000 0.801 13 E CB -0.462 29.243 29.700 0.008 0.000 0.743 13 E HN -0.576 7.564 8.360 -0.186 0.108 0.453 14 A N -1.105 121.710 122.820 -0.009 0.000 1.929 14 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 14 A C 2.027 179.557 177.584 -0.091 0.000 1.176 14 A CA 2.729 54.749 52.037 -0.028 0.000 0.628 14 A CB -0.575 18.397 19.000 -0.047 0.000 0.816 14 A HN -0.577 7.537 8.150 -0.056 0.003 0.444 15 L N -0.669 120.409 121.223 -0.242 0.000 1.943 15 L HA -0.440 3.712 4.340 -0.314 0.000 0.215 15 L C 1.785 178.412 176.870 -0.405 0.000 1.074 15 L CA 3.457 58.014 54.840 -0.472 0.000 0.759 15 L CB -0.161 41.293 42.059 -1.008 0.000 0.888 15 L HN 0.147 8.145 8.230 -0.261 0.076 0.433 16 Y N -3.847 115.976 120.300 -0.795 0.000 2.574 16 Y HA -0.152 4.241 4.550 -0.262 0.000 0.294 16 Y C 1.703 177.497 175.900 -0.177 0.000 1.142 16 Y CA -0.902 56.985 58.100 -0.355 0.000 1.314 16 Y CB -1.422 36.983 38.460 -0.092 0.000 0.991 16 Y HN -0.193 7.724 8.280 -0.605 0.000 0.555 17 L N 0.114 121.261 121.223 -0.126 0.000 2.127 17 L HA -0.229 3.811 4.340 -0.500 0.000 0.203 17 L C 1.474 178.243 176.870 -0.169 0.000 1.080 17 L CA 2.862 57.531 54.840 -0.285 0.000 0.768 17 L CB 0.053 42.024 42.059 -0.147 0.000 0.924 17 L HN -0.824 7.294 8.230 0.122 0.185 0.444 18 V N -0.830 119.014 119.914 -0.117 0.000 2.358 18 V HA -0.415 3.657 4.120 -0.081 0.000 0.246 18 V C 2.154 178.202 176.094 -0.078 0.000 1.047 18 V CA 3.817 66.063 62.300 -0.090 0.000 1.035 18 V CB -0.200 31.574 31.823 -0.082 0.000 0.658 18 V HN 0.089 8.107 8.190 -0.109 0.106 0.452 19 C N -2.749 116.504 119.300 -0.078 0.000 2.432 19 C HA -0.178 4.271 4.460 -0.018 0.000 0.280 19 C C 1.092 176.062 174.990 -0.033 0.000 1.353 19 C CA 2.482 61.483 59.018 -0.029 0.000 1.766 19 C CB -1.601 26.154 27.740 0.025 0.000 1.924 19 C HN 0.308 8.475 8.230 -0.105 0.000 0.509 20 G N 0.481 109.228 108.800 -0.088 0.000 2.846 20 G HA2 -0.480 3.377 3.960 -0.172 0.000 0.317 20 G HA3 -0.480 3.434 3.960 -0.077 0.000 0.317 20 G C 0.049 174.909 174.900 -0.067 0.000 1.210 20 G CA 1.925 46.961 45.100 -0.107 0.000 0.972 20 G HN -0.219 7.767 8.290 -0.127 0.228 0.567 21 E N 3.058 123.246 120.200 -0.020 0.000 2.364 21 E HA 0.059 4.417 4.350 0.012 0.000 0.196 21 E C 1.033 177.668 176.600 0.058 0.000 0.990 21 E CA 0.013 56.422 56.400 0.014 0.000 0.886 21 E CB 0.576 30.280 29.700 0.008 0.000 0.866 21 E HN -0.052 8.297 8.360 -0.019 0.000 0.493 22 R N 0.340 120.876 120.500 0.060 0.000 2.784 22 R HA -0.049 4.339 4.340 0.081 0.000 0.266 22 R C 0.619 177.017 176.300 0.164 0.000 1.044 22 R CA 0.298 56.453 56.100 0.091 0.000 1.151 22 R CB 0.207 30.552 30.300 0.076 0.000 1.037 22 R HN -0.546 7.745 8.270 0.035 0.000 0.478 23 G N -1.039 107.865 108.800 0.173 0.000 2.557 23 G HA2 0.327 4.492 3.960 0.341 0.000 0.302 23 G HA3 0.327 4.367 3.960 0.132 0.000 0.302 23 G C -1.723 173.362 174.900 0.310 0.000 1.311 23 G CA -1.072 44.169 45.100 0.234 0.000 1.030 23 G HN -0.183 8.187 8.290 0.134 0.000 0.509 24 F N -1.719 118.233 119.950 0.003 0.000 2.665 24 F HA 0.223 4.596 4.527 -0.257 0.000 0.308 24 F C -1.916 173.828 175.800 -0.093 0.000 1.112 24 F CA -1.485 56.419 58.000 -0.160 0.000 0.972 24 F CB 1.186 40.077 39.000 -0.181 0.000 1.295 24 F HN -0.317 7.869 8.300 -0.190 0.000 0.440 25 F N 1.600 121.573 119.950 0.039 0.000 2.391 25 F HA 0.297 4.703 4.527 -0.202 0.000 0.359 25 F C -1.269 174.585 175.800 0.091 0.000 1.122 25 F CA -1.635 56.333 58.000 -0.054 0.000 1.120 25 F CB 0.396 39.385 39.000 -0.018 0.000 1.142 25 F HN -0.226 7.292 8.300 -1.304 0.000 0.483 26 Y N 7.541 127.846 120.300 0.009 0.000 2.369 26 Y HA 0.146 4.788 4.550 0.154 0.000 0.337 26 Y C -1.083 174.869 175.900 0.086 0.000 0.961 26 Y CA -0.573 57.585 58.100 0.098 0.000 1.186 26 Y CB 0.965 39.490 38.460 0.109 0.000 1.139 26 Y HN 0.224 8.547 8.280 0.072 0.000 0.494 27 T N 8.656 123.038 114.554 -0.287 0.000 2.912 27 T HA 0.407 4.718 4.350 -0.065 0.000 0.326 27 T C -1.902 172.584 174.700 -0.357 0.000 1.080 27 T CA -2.698 59.292 62.100 -0.183 0.000 1.000 27 T CB 0.774 69.615 68.868 -0.046 0.000 1.008 27 T HN 0.106 8.123 8.240 -0.372 0.000 0.473 28 P HA -0.034 4.169 4.420 -0.362 0.000 0.231 28 P C -0.567 176.665 177.300 -0.114 0.000 1.168 28 P CA 0.010 62.969 63.100 -0.235 0.000 0.779 28 P CB 0.599 32.277 31.700 -0.037 0.000 0.844 29 K N 0.104 120.464 120.400 -0.067 0.000 2.146 29 K HA -0.095 4.219 4.320 -0.010 0.000 0.220 29 K C -0.465 176.111 176.600 -0.039 0.000 1.227 29 K CA -0.151 56.120 56.287 -0.027 0.000 1.185 29 K CB -1.544 30.954 32.500 -0.003 0.000 1.333 29 K HN -0.197 7.974 8.250 -0.064 0.041 0.242 30 T N 0.000 114.524 114.554 -0.050 0.000 3.816 30 T HA 0.000 4.321 4.350 -0.048 0.000 0.228 30 T CA 0.000 62.075 62.100 -0.043 0.000 1.349 30 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 30 T HN 0.000 8.169 8.240 -0.059 0.036 0.658