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_L 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 58.014 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 0.328 120.374 119.914 0.221 0.000 2.719 2 V HA -0.220 4.015 4.120 0.193 0.000 0.252 2 V C 0.605 176.719 176.094 0.035 0.000 1.065 2 V CA 1.543 63.928 62.300 0.142 0.000 1.086 2 V CB -0.118 31.781 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 0.081 118.785 118.700 0.007 0.000 2.094 3 N HA -0.327 4.408 4.740 -0.008 0.000 0.191 3 N C 2.061 177.542 175.510 -0.048 0.000 1.023 3 N CA 3.094 56.134 53.050 -0.017 0.000 0.857 3 N CB -0.545 37.934 38.487 -0.014 0.000 1.013 3 N HN 0.159 8.535 8.380 0.030 0.022 0.426 4 Q N 0.089 119.825 119.800 -0.106 0.000 2.002 4 Q HA -0.360 3.934 4.340 -0.077 0.000 0.204 4 Q C 2.403 178.369 176.000 -0.056 0.000 0.988 4 Q CA 3.730 59.463 55.803 -0.116 0.000 0.843 4 Q CB -0.089 28.499 28.738 -0.250 0.000 0.908 4 Q HN -0.142 8.030 8.270 -0.156 0.005 0.420 5 H N -1.731 117.259 119.070 -0.133 0.000 2.543 5 H HA -0.217 4.324 4.556 -0.026 0.000 0.286 5 H C 0.399 175.686 175.328 -0.069 0.000 1.037 5 H CA 2.321 58.332 56.048 -0.061 0.000 1.250 5 H CB -0.028 29.717 29.762 -0.028 0.000 1.373 5 H HN -0.142 8.120 8.280 -0.031 0.000 0.580 6 L N -4.313 116.932 121.223 0.038 0.000 2.347 6 L HA 0.070 4.390 4.340 -0.032 0.000 0.196 6 L C 2.009 178.757 176.870 -0.203 0.000 1.072 6 L CA 1.306 56.112 54.840 -0.057 0.000 0.817 6 L CB 0.899 42.936 42.059 -0.036 0.000 1.029 6 L HN -0.828 7.225 8.230 0.023 0.191 0.478 7 C N -1.063 118.150 119.300 -0.144 0.000 2.422 7 C HA -0.161 4.146 4.460 -0.255 0.000 0.279 7 C C 2.615 177.531 174.990 -0.123 0.000 1.305 7 C CA 1.867 60.794 59.018 -0.150 0.000 1.757 7 C CB -1.840 25.873 27.740 -0.045 0.000 1.962 7 C HN 0.885 8.944 8.230 -0.083 0.122 0.499 8 G N 0.541 109.298 108.800 -0.073 0.000 2.485 8 G HA2 -0.416 3.619 3.960 0.125 0.000 0.221 8 G HA3 -0.416 3.598 3.960 0.090 0.000 0.221 8 G C 0.661 175.419 174.900 -0.238 0.000 1.115 8 G CA 2.050 47.145 45.100 -0.008 0.000 0.751 8 G HN 0.221 8.458 8.290 -0.065 0.014 0.567 9 S N 0.627 116.166 115.700 -0.268 0.000 2.423 9 S HA -0.240 4.049 4.470 -0.302 0.000 0.231 9 S C 1.927 176.465 174.600 -0.103 0.000 1.014 9 S CA 2.840 60.883 58.200 -0.262 0.000 0.965 9 S CB 0.148 63.194 63.200 -0.257 0.000 0.785 9 S HN -0.538 7.461 8.310 -0.260 0.155 0.495 10 H N 0.911 119.907 119.070 -0.122 0.000 2.497 10 H HA 0.042 4.538 4.556 -0.101 0.000 0.282 10 H C 1.982 177.243 175.328 -0.111 0.000 1.003 10 H CA 0.712 56.701 56.048 -0.097 0.000 1.307 10 H CB -0.034 29.697 29.762 -0.052 0.000 1.437 10 H HN -0.114 7.884 8.280 -0.226 0.147 0.544 11 L N -1.355 119.876 121.223 0.013 0.000 2.046 11 L HA -0.306 4.041 4.340 0.012 0.000 0.208 11 L C 1.944 178.735 176.870 -0.132 0.000 1.077 11 L CA 3.298 58.133 54.840 -0.008 0.000 0.747 11 L CB -0.645 41.478 42.059 0.106 0.000 0.896 11 L HN -0.281 7.847 8.230 -0.009 0.097 0.432 12 V N -4.436 115.317 119.914 -0.269 0.000 2.407 12 V HA -0.423 3.367 4.120 -0.550 0.000 0.248 12 V C 1.587 177.408 176.094 -0.455 0.000 1.055 12 V CA 3.465 65.504 62.300 -0.434 0.000 1.049 12 V CB -1.494 30.096 31.823 -0.389 0.000 0.662 12 V HN -0.540 7.465 8.190 -0.301 0.004 0.455 13 E N 0.617 120.659 120.200 -0.263 0.000 2.085 13 E HA -0.408 3.811 4.350 -0.220 0.000 0.194 13 E C 2.192 178.882 176.600 0.150 0.000 0.994 13 E CA 3.307 59.672 56.400 -0.058 0.000 0.801 13 E CB -0.463 29.241 29.700 0.008 0.000 0.743 13 E HN -0.575 7.565 8.360 -0.186 0.108 0.453 14 A N -1.103 121.712 122.820 -0.010 0.000 1.929 14 A HA -0.156 4.162 4.320 -0.003 0.000 0.216 14 A C 2.017 179.546 177.584 -0.091 0.000 1.176 14 A CA 2.730 54.750 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 -0.581 7.532 8.150 -0.057 0.003 0.444 15 L N -0.664 120.414 121.223 -0.242 0.000 1.943 15 L HA -0.441 3.710 4.340 -0.315 0.000 0.215 15 L C 1.786 178.413 176.870 -0.405 0.000 1.074 15 L CA 3.459 58.016 54.840 -0.472 0.000 0.759 15 L CB -0.168 41.285 42.059 -1.010 0.000 0.888 15 L HN 0.133 8.131 8.230 -0.262 0.075 0.433 16 Y N -3.867 115.955 120.300 -0.796 0.000 2.574 16 Y HA -0.152 4.240 4.550 -0.263 0.000 0.294 16 Y C 1.704 177.497 175.900 -0.177 0.000 1.142 16 Y CA -0.912 56.974 58.100 -0.356 0.000 1.314 16 Y CB -1.424 36.981 38.460 -0.092 0.000 0.991 16 Y HN -0.189 7.726 8.280 -0.609 0.000 0.555 17 L N 0.105 121.253 121.223 -0.125 0.000 2.127 17 L HA -0.228 3.812 4.340 -0.500 0.000 0.203 17 L C 1.472 178.241 176.870 -0.169 0.000 1.080 17 L CA 2.857 57.526 54.840 -0.284 0.000 0.768 17 L CB 0.053 42.024 42.059 -0.147 0.000 0.924 17 L HN -0.826 7.293 8.230 0.123 0.185 0.444 18 V N -0.817 119.026 119.914 -0.117 0.000 2.358 18 V HA -0.414 3.657 4.120 -0.081 0.000 0.246 18 V C 2.154 178.201 176.094 -0.078 0.000 1.047 18 V CA 3.815 66.061 62.300 -0.090 0.000 1.035 18 V CB -0.195 31.578 31.823 -0.083 0.000 0.658 18 V HN 0.098 8.116 8.190 -0.109 0.107 0.452 19 C N -2.754 116.499 119.300 -0.078 0.000 2.432 19 C HA -0.178 4.271 4.460 -0.018 0.000 0.280 19 C C 1.093 176.063 174.990 -0.033 0.000 1.353 19 C CA 2.482 61.483 59.018 -0.029 0.000 1.766 19 C CB -1.604 26.150 27.740 0.024 0.000 1.924 19 C HN 0.306 8.472 8.230 -0.106 0.000 0.509 20 G N 0.479 109.226 108.800 -0.088 0.000 2.846 20 G HA2 -0.480 3.377 3.960 -0.173 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 1.927 46.963 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 0.060 4.417 4.350 0.012 0.000 0.196 21 E C 1.034 177.669 176.600 0.058 0.000 0.990 21 E CA 0.014 56.423 56.400 0.015 0.000 0.886 21 E CB 0.576 30.280 29.700 0.008 0.000 0.866 21 E HN -0.054 8.294 8.360 -0.020 0.000 0.493 22 R N 0.358 120.894 120.500 0.060 0.000 2.784 22 R HA -0.050 4.338 4.340 0.081 0.000 0.266 22 R C 0.618 177.016 176.300 0.164 0.000 1.044 22 R CA 0.299 56.454 56.100 0.092 0.000 1.151 22 R CB 0.202 30.547 30.300 0.076 0.000 1.037 22 R HN -0.545 7.746 8.270 0.035 0.000 0.478 23 G N -1.012 107.892 108.800 0.173 0.000 2.557 23 G HA2 0.327 4.491 3.960 0.340 0.000 0.302 23 G HA3 0.327 4.366 3.960 0.132 0.000 0.302 23 G C -1.720 173.366 174.900 0.310 0.000 1.311 23 G CA -1.072 44.168 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 -1.710 118.242 119.950 0.004 0.000 2.665 24 F HA 0.225 4.599 4.527 -0.254 0.000 0.308 24 F C -1.912 173.834 175.800 -0.091 0.000 1.112 24 F CA -1.502 56.403 58.000 -0.158 0.000 0.972 24 F CB 1.192 40.084 39.000 -0.181 0.000 1.295 24 F HN -0.318 7.866 8.300 -0.194 0.000 0.440 25 F N 1.570 121.543 119.950 0.039 0.000 2.391 25 F HA 0.296 4.703 4.527 -0.201 0.000 0.359 25 F C -1.263 174.592 175.800 0.092 0.000 1.122 25 F CA -1.631 56.337 58.000 -0.053 0.000 1.120 25 F CB 0.392 39.381 39.000 -0.018 0.000 1.142 25 F HN -0.223 7.302 8.300 -1.292 0.000 0.483 26 Y N 7.557 127.863 120.300 0.010 0.000 2.369 26 Y HA 0.145 4.788 4.550 0.155 0.000 0.337 26 Y C -1.076 174.876 175.900 0.086 0.000 0.961 26 Y CA -0.572 57.587 58.100 0.099 0.000 1.186 26 Y CB 0.953 39.479 38.460 0.109 0.000 1.139 26 Y HN 0.224 8.548 8.280 0.073 0.000 0.494 27 T N 8.647 123.028 114.554 -0.289 0.000 2.912 27 T HA 0.407 4.715 4.350 -0.069 0.000 0.326 27 T C -1.901 172.584 174.700 -0.358 0.000 1.080 27 T CA -2.692 59.297 62.100 -0.186 0.000 1.000 27 T CB 0.762 69.602 68.868 -0.047 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 -0.361 0.000 0.231 28 P C -0.558 176.673 177.300 -0.115 0.000 1.168 28 P CA 0.009 62.967 63.100 -0.236 0.000 0.779 28 P CB 0.595 32.270 31.700 -0.042 0.000 0.844 29 K N 0.114 120.473 120.400 -0.068 0.000 2.199 29 K HA -0.090 4.223 4.320 -0.011 0.000 0.226 29 K C -0.473 176.103 176.600 -0.040 0.000 1.237 29 K CA -0.178 56.092 56.287 -0.028 0.000 1.170 29 K CB -1.562 30.936 32.500 -0.004 0.000 1.418 29 K HN -0.197 7.973 8.250 -0.065 0.041 0.255 30 T N 0.000 114.524 114.554 -0.051 0.000 3.816 30 T HA 0.000 4.321 4.350 -0.048 0.000 0.228 30 T CA 0.000 62.074 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 8.167 8.240 -0.060 0.037 0.658