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 5aiy_1_D 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 4.542 4.527 0.025 0.000 0.279 1 F C 0.000 175.824 175.800 0.040 0.000 0.967 1 F CA 0.000 58.017 58.000 0.028 0.000 1.383 1 F CB 0.000 39.015 39.000 0.024 0.000 1.145 2 V N -0.252 119.591 119.914 -0.118 0.000 0.855 2 V HA -0.405 3.664 4.120 -0.085 0.000 0.100 2 V C -1.999 173.809 176.094 -0.477 0.000 0.982 2 V CA 0.945 63.125 62.300 -0.200 0.000 3.011 2 V CB -0.258 31.509 31.823 -0.093 0.000 0.429 2 V HN -0.227 8.010 8.190 0.077 0.000 0.116 3 N N -1.717 116.820 118.700 -0.272 0.000 3.344 3 N HA 0.054 4.515 4.740 -0.466 0.000 0.296 3 N C 0.065 175.518 175.510 -0.094 0.000 1.571 3 N CA -0.689 52.205 53.050 -0.261 0.000 0.844 3 N CB 1.283 39.692 38.487 -0.131 0.000 1.718 3 N HN -0.131 8.171 8.380 -0.130 0.000 0.589 4 Q N 0.329 120.109 119.800 -0.033 0.000 2.197 4 Q HA -0.348 4.013 4.340 0.034 0.000 0.207 4 Q C 1.503 177.552 176.000 0.081 0.000 0.984 4 Q CA 3.858 59.686 55.803 0.041 0.000 0.869 4 Q CB -0.114 28.662 28.738 0.063 0.000 0.906 4 Q HN 0.655 8.898 8.270 -0.046 0.000 0.426 5 H N -1.128 117.939 119.070 -0.005 0.000 2.492 5 H HA -0.238 4.335 4.556 0.028 0.000 0.296 5 H C 0.572 175.896 175.328 -0.007 0.000 1.095 5 H CA 2.572 58.623 56.048 0.005 0.000 1.281 5 H CB -0.190 29.567 29.762 -0.008 0.000 1.374 5 H HN 0.065 8.424 8.280 0.164 0.019 0.545 6 L N -4.091 117.134 121.223 0.003 0.000 2.685 6 L HA 0.082 4.357 4.340 -0.109 0.000 0.235 6 L C 0.711 177.594 176.870 0.022 0.000 1.070 6 L CA 0.551 55.375 54.840 -0.026 0.000 0.888 6 L CB 1.436 43.516 42.059 0.035 0.000 1.203 6 L HN -0.186 7.897 8.230 0.040 0.171 0.499 7 C N 0.948 120.269 119.300 0.034 0.000 2.453 7 C HA -0.266 4.276 4.460 0.137 0.000 0.277 7 C C 2.498 177.528 174.990 0.067 0.000 1.262 7 C CA 2.893 61.958 59.018 0.077 0.000 1.718 7 C CB -1.292 26.469 27.740 0.035 0.000 2.031 7 C HN 0.220 8.381 8.230 0.010 0.075 0.480 8 G N 0.049 108.883 108.800 0.055 0.000 2.432 8 G HA2 -0.413 3.638 3.960 0.151 0.000 0.219 8 G HA3 -0.413 3.683 3.960 0.226 0.000 0.219 8 G C 0.440 175.188 174.900 -0.253 0.000 1.135 8 G CA 2.337 47.469 45.100 0.054 0.000 0.767 8 G HN 0.082 8.411 8.290 0.064 0.000 0.550 9 S N 0.385 115.910 115.700 -0.292 0.000 2.440 9 S HA -0.342 3.861 4.470 -0.445 0.000 0.238 9 S C 1.512 175.765 174.600 -0.578 0.000 1.010 9 S CA 2.862 60.772 58.200 -0.483 0.000 0.972 9 S CB -0.167 62.697 63.200 -0.561 0.000 0.774 9 S HN 0.138 8.213 8.310 -0.206 0.112 0.501 10 H N -0.964 118.044 119.070 -0.103 0.000 2.654 10 H HA 0.248 4.923 4.556 -0.057 -0.153 0.264 10 H C 1.249 176.537 175.328 -0.065 0.000 0.954 10 H CA 1.020 57.029 56.048 -0.066 0.000 1.199 10 H CB 1.206 30.944 29.762 -0.040 0.000 1.446 10 H HN -0.443 7.589 8.280 -0.157 0.154 0.516 11 L N -0.691 120.534 121.223 0.003 0.000 2.141 11 L HA -0.203 4.156 4.340 0.031 0.000 0.209 11 L C 1.995 178.821 176.870 -0.074 0.000 1.094 11 L CA 2.869 57.713 54.840 0.006 0.000 0.763 11 L CB -0.289 41.825 42.059 0.093 0.000 0.908 11 L HN -0.825 7.264 8.230 -0.033 0.121 0.437 12 V N -4.141 115.659 119.914 -0.191 0.000 2.427 12 V HA -0.418 3.576 4.120 -0.210 0.000 0.248 12 V C 1.275 177.342 176.094 -0.044 0.000 1.051 12 V CA 3.927 66.123 62.300 -0.173 0.000 1.048 12 V CB -1.297 30.422 31.823 -0.175 0.000 0.666 12 V HN -0.356 7.650 8.190 -0.285 0.013 0.456 13 E N 1.275 121.495 120.200 0.034 0.000 2.070 13 E HA -0.425 4.225 4.350 0.499 0.000 0.197 13 E C 2.166 178.796 176.600 0.050 0.000 1.004 13 E CA 3.099 59.617 56.400 0.197 0.000 0.805 13 E CB -0.634 29.145 29.700 0.133 0.000 0.744 13 E HN -0.123 8.116 8.360 -0.031 0.102 0.451 14 A N -1.756 121.040 122.820 -0.041 0.000 2.014 14 A HA -0.151 4.085 4.320 -0.140 0.000 0.218 14 A C 2.009 179.478 177.584 -0.192 0.000 1.163 14 A CA 2.440 54.408 52.037 -0.115 0.000 0.652 14 A CB -0.623 18.332 19.000 -0.075 0.000 0.808 14 A HN -0.688 7.451 8.150 -0.019 0.000 0.449 15 L N -0.650 120.423 121.223 -0.249 0.000 1.955 15 L HA -0.443 3.698 4.340 -0.333 0.000 0.213 15 L C 1.845 178.408 176.870 -0.512 0.000 1.072 15 L CA 3.428 57.989 54.840 -0.466 0.000 0.755 15 L CB 0.068 41.615 42.059 -0.852 0.000 0.888 15 L HN -0.408 7.582 8.230 -0.197 0.122 0.432 16 Y N -3.632 116.191 120.300 -0.794 0.000 2.571 16 Y HA -0.267 4.029 4.550 -0.423 0.000 0.294 16 Y C 1.536 177.310 175.900 -0.211 0.000 1.141 16 Y CA 0.938 58.773 58.100 -0.442 0.000 1.308 16 Y CB -1.104 37.240 38.460 -0.193 0.000 1.002 16 Y HN -0.349 7.694 8.280 -0.395 0.000 0.551 17 L N -0.445 120.399 121.223 -0.631 0.000 2.109 17 L HA -0.290 3.619 4.340 -0.717 0.000 0.207 17 L C 1.446 178.133 176.870 -0.305 0.000 1.086 17 L CA 2.762 57.265 54.840 -0.561 0.000 0.760 17 L CB -0.040 41.769 42.059 -0.417 0.000 0.910 17 L HN -0.789 7.009 8.230 -0.449 0.163 0.437 18 V N -1.311 118.458 119.914 -0.241 0.000 2.488 18 V HA -0.317 3.720 4.120 -0.138 0.000 0.246 18 V C 1.675 177.692 176.094 -0.130 0.000 1.046 18 V CA 3.125 65.330 62.300 -0.159 0.000 1.053 18 V CB -0.215 31.524 31.823 -0.140 0.000 0.679 18 V HN -0.411 7.512 8.190 -0.266 0.108 0.458 19 C N -2.167 117.050 119.300 -0.138 0.000 2.448 19 C HA -0.104 4.327 4.460 -0.049 0.000 0.280 19 C C 0.854 175.818 174.990 -0.043 0.000 1.398 19 C CA 1.914 60.894 59.018 -0.064 0.000 1.774 19 C CB -1.281 26.445 27.740 -0.023 0.000 1.888 19 C HN -0.238 7.799 8.230 -0.190 0.079 0.519 20 G N 0.546 109.290 108.800 -0.093 0.000 2.557 20 G HA2 -0.458 3.424 3.960 -0.131 0.000 0.292 20 G HA3 -0.458 3.471 3.960 -0.052 0.000 0.292 20 G C -0.048 174.853 174.900 0.002 0.000 1.162 20 G CA 1.555 46.610 45.100 -0.074 0.000 0.964 20 G HN -0.043 8.012 8.290 -0.162 0.138 0.541 21 E N 3.340 123.556 120.200 0.028 0.000 2.299 21 E HA -0.040 4.364 4.350 0.090 0.000 0.193 21 E C 0.670 177.328 176.600 0.097 0.000 0.998 21 E CA 0.082 56.523 56.400 0.068 0.000 0.851 21 E CB 0.156 29.883 29.700 0.045 0.000 0.795 21 E HN 0.239 8.605 8.360 0.011 0.000 0.492 22 R N -0.719 119.832 120.500 0.084 0.000 2.980 22 R HA -0.099 4.297 4.340 0.094 0.000 0.285 22 R C 0.258 176.664 176.300 0.177 0.000 1.072 22 R CA 0.635 56.798 56.100 0.106 0.000 1.203 22 R CB 0.624 30.973 30.300 0.080 0.000 1.163 22 R HN -0.686 7.588 8.270 0.056 0.029 0.545 23 G N -1.438 107.481 108.800 0.198 0.000 3.042 23 G HA2 0.525 4.743 3.960 0.429 0.000 0.278 23 G HA3 0.525 4.602 3.960 0.194 0.000 0.278 23 G C -1.949 173.184 174.900 0.388 0.000 1.371 23 G CA -0.452 44.829 45.100 0.302 0.000 1.009 23 G HN 0.317 8.701 8.290 0.157 0.000 0.523 24 F N -1.716 118.224 119.950 -0.015 0.000 2.713 24 F HA 0.241 4.625 4.527 -0.240 0.000 0.311 24 F C -1.978 173.770 175.800 -0.087 0.000 1.141 24 F CA -1.609 56.290 58.000 -0.170 0.000 0.939 24 F CB 0.945 39.816 39.000 -0.215 0.000 1.325 24 F HN -0.304 8.044 8.300 0.079 0.000 0.453 25 F N 0.311 120.236 119.950 -0.042 0.000 2.411 25 F HA 0.322 4.665 4.527 -0.307 0.000 0.352 25 F C -1.380 174.407 175.800 -0.020 0.000 1.123 25 F CA -1.585 56.325 58.000 -0.149 0.000 1.044 25 F CB 0.851 39.819 39.000 -0.054 0.000 1.135 25 F HN -0.266 7.201 8.300 -1.388 0.000 0.461 26 Y N 6.592 126.823 120.300 -0.115 0.000 2.342 26 Y HA 0.153 4.777 4.550 0.123 0.000 0.338 26 Y C -1.023 174.914 175.900 0.062 0.000 0.965 26 Y CA -0.694 57.420 58.100 0.023 0.000 1.159 26 Y CB 0.783 39.236 38.460 -0.012 0.000 1.157 26 Y HN 0.306 8.559 8.280 -0.046 0.000 0.486 27 T N 7.892 122.247 114.554 -0.332 0.000 2.991 27 T HA 0.371 4.664 4.350 -0.095 0.000 0.347 27 T C -1.692 172.794 174.700 -0.357 0.000 1.122 27 T CA -3.389 58.586 62.100 -0.209 0.000 1.062 27 T CB -0.112 68.718 68.868 -0.064 0.000 1.043 27 T HN 0.298 8.286 8.240 -0.420 0.000 0.491 28 P HA 0.056 4.305 4.420 -0.285 0.000 0.225 28 P C -1.425 175.838 177.300 -0.061 0.000 1.768 28 P CA -0.351 62.642 63.100 -0.178 0.000 0.943 28 P CB -1.638 30.092 31.700 0.049 0.000 1.936 29 K N 1.248 121.602 120.400 -0.076 0.000 2.956 29 K HA 0.161 4.471 4.320 -0.015 0.000 0.239 29 K C -0.926 175.653 176.600 -0.034 0.000 1.253 29 K CA 0.007 56.274 56.287 -0.032 0.000 0.963 29 K CB 0.643 33.132 32.500 -0.019 0.000 1.297 29 K HN -0.060 8.044 8.250 -0.118 0.076 0.566 30 T N 0.000 114.536 114.554 -0.030 0.000 3.816 30 T HA 0.000 4.335 4.350 -0.025 0.000 0.228 30 T CA 0.000 62.088 62.100 -0.021 0.000 1.349 30 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 30 T HN 0.000 8.223 8.240 -0.028 0.000 0.658