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 1aiy_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 4.539 4.527 0.020 0.000 0.279 1 F C 0.000 175.818 175.800 0.031 0.000 0.967 1 F CA 0.000 58.013 58.000 0.021 0.000 1.383 1 F CB 0.000 39.009 39.000 0.016 0.000 1.145 2 V N 0.893 120.974 119.914 0.279 0.000 2.843 2 V HA 0.020 4.240 4.120 0.168 0.000 0.305 2 V C -0.585 175.592 176.094 0.137 0.000 1.065 2 V CA 0.453 62.857 62.300 0.172 0.000 1.116 2 V CB 0.209 32.112 31.823 0.133 0.000 0.968 2 V HN -0.066 8.321 8.190 0.328 0.000 0.487 3 N N 3.141 121.922 118.700 0.134 0.000 2.476 3 N HA -0.146 4.660 4.740 0.111 0.000 0.324 3 N C 0.847 176.426 175.510 0.114 0.000 1.114 3 N CA 1.377 54.493 53.050 0.110 0.000 1.978 3 N CB 0.174 38.707 38.487 0.077 0.000 2.208 3 N HN -0.169 8.304 8.380 0.155 0.000 1.160 4 Q N 0.684 120.559 119.800 0.124 0.000 2.212 4 Q HA -0.171 4.228 4.340 0.099 0.000 0.199 4 Q C 0.903 176.989 176.000 0.142 0.000 0.950 4 Q CA 3.187 59.062 55.803 0.120 0.000 0.863 4 Q CB 0.269 29.075 28.738 0.112 0.000 0.944 4 Q HN 0.235 8.582 8.270 0.128 0.000 0.465 5 H N -1.359 117.759 119.070 0.081 0.000 2.462 5 H HA -0.173 4.435 4.556 0.088 0.000 0.292 5 H C 1.067 176.434 175.328 0.064 0.000 1.049 5 H CA 2.810 58.904 56.048 0.076 0.000 1.334 5 H CB -0.224 29.577 29.762 0.064 0.000 1.404 5 H HN 0.180 8.615 8.280 0.258 0.000 0.544 6 L N -3.459 117.845 121.223 0.135 0.000 2.416 6 L HA 0.079 4.429 4.340 0.017 0.000 0.216 6 L C 1.043 177.986 176.870 0.123 0.000 1.098 6 L CA 0.444 55.342 54.840 0.097 0.000 0.840 6 L CB 0.596 42.751 42.059 0.159 0.000 0.981 6 L HN -0.450 7.863 8.230 0.181 0.026 0.462 7 C N 0.191 119.559 119.300 0.113 0.000 2.467 7 C HA -0.165 4.392 4.460 0.162 0.000 0.279 7 C C 1.860 176.887 174.990 0.062 0.000 1.347 7 C CA 1.983 61.068 59.018 0.111 0.000 1.748 7 C CB -1.285 26.506 27.740 0.084 0.000 1.977 7 C HN -0.117 8.076 8.230 0.107 0.102 0.501 8 G N -1.245 107.570 108.800 0.025 0.000 2.813 8 G HA2 -0.147 3.807 3.960 -0.010 0.000 0.209 8 G HA3 -0.147 3.861 3.960 0.080 0.000 0.209 8 G C 0.514 175.317 174.900 -0.162 0.000 1.150 8 G CA 1.513 46.603 45.100 -0.016 0.000 0.785 8 G HN -0.167 8.140 8.290 0.028 0.000 0.535 9 S N -0.878 114.729 115.700 -0.154 0.000 2.503 9 S HA -0.065 4.274 4.470 -0.218 0.000 0.215 9 S C 1.301 175.758 174.600 -0.239 0.000 1.003 9 S CA 0.758 58.823 58.200 -0.224 0.000 0.910 9 S CB 0.089 63.129 63.200 -0.265 0.000 0.790 9 S HN -0.231 7.842 8.310 -0.103 0.176 0.514 10 H N 1.237 120.257 119.070 -0.084 0.000 2.551 10 H HA 0.077 4.598 4.556 -0.059 0.000 0.266 10 H C 1.456 176.721 175.328 -0.106 0.000 0.964 10 H CA 2.270 58.274 56.048 -0.073 0.000 1.180 10 H CB 0.525 30.256 29.762 -0.051 0.000 1.408 10 H HN -0.566 7.718 8.280 0.006 0.000 0.563 11 L N -2.773 118.427 121.223 -0.039 0.000 2.354 11 L HA -0.009 4.274 4.340 -0.094 0.000 0.212 11 L C 0.728 177.484 176.870 -0.191 0.000 1.091 11 L CA 1.109 55.880 54.840 -0.115 0.000 0.828 11 L CB 0.253 42.239 42.059 -0.121 0.000 0.973 11 L HN -0.778 7.372 8.230 -0.063 0.043 0.461 12 V N -3.097 116.700 119.914 -0.194 0.000 2.343 12 V HA -0.327 3.724 4.120 -0.115 0.000 0.247 12 V C 1.507 177.576 176.094 -0.043 0.000 1.051 12 V CA 2.806 65.040 62.300 -0.111 0.000 1.036 12 V CB 0.230 32.010 31.823 -0.072 0.000 0.654 12 V HN -0.618 7.453 8.190 -0.199 0.000 0.451 13 E N -0.612 119.559 120.200 -0.048 0.000 2.110 13 E HA -0.289 4.205 4.350 0.240 0.000 0.193 13 E C 1.226 177.575 176.600 -0.419 0.000 0.988 13 E CA 3.076 59.438 56.400 -0.063 0.000 0.804 13 E CB -0.326 29.366 29.700 -0.012 0.000 0.745 13 E HN -0.486 7.834 8.360 -0.066 0.000 0.458 14 A N -3.160 119.474 122.820 -0.310 0.000 2.411 14 A HA 0.026 4.109 4.320 -0.396 0.000 0.251 14 A C -0.355 176.977 177.584 -0.422 0.000 1.317 14 A CA 0.715 52.545 52.037 -0.345 0.000 0.904 14 A CB -0.727 18.152 19.000 -0.201 0.000 0.993 14 A HN -0.300 7.639 8.150 -0.203 0.089 0.504 15 L N -1.405 119.479 121.223 -0.565 0.000 2.590 15 L HA -0.057 3.963 4.340 -0.533 0.000 0.181 15 L C 0.604 176.939 176.870 -0.892 0.000 1.134 15 L CA 1.642 56.053 54.840 -0.715 0.000 0.850 15 L CB 1.272 42.809 42.059 -0.871 0.000 1.172 15 L HN -0.522 7.154 8.230 -0.580 0.206 0.498 16 Y N -2.297 117.487 120.300 -0.860 0.000 2.352 16 Y HA -0.268 3.924 4.550 -0.596 0.000 0.292 16 Y C 1.476 177.234 175.900 -0.237 0.000 1.136 16 Y CA 1.803 59.598 58.100 -0.508 0.000 1.227 16 Y CB -0.907 37.478 38.460 -0.125 0.000 0.991 16 Y HN -0.619 7.224 8.280 -0.727 0.000 0.545 17 L N -0.834 119.735 121.223 -1.090 0.000 2.093 17 L HA -0.223 3.938 4.340 -0.299 0.000 0.208 17 L C 1.506 178.194 176.870 -0.303 0.000 1.085 17 L CA 2.561 57.035 54.840 -0.611 0.000 0.755 17 L CB -0.557 41.081 42.059 -0.702 0.000 0.904 17 L HN -0.529 6.707 8.230 -1.615 0.025 0.435 18 V N -1.376 118.340 119.914 -0.331 0.000 2.270 18 V HA -0.414 3.605 4.120 -0.167 0.000 0.245 18 V C 1.855 177.870 176.094 -0.132 0.000 1.043 18 V CA 3.197 65.374 62.300 -0.205 0.000 1.014 18 V CB -0.256 31.437 31.823 -0.215 0.000 0.645 18 V HN -0.835 6.974 8.190 -0.453 0.108 0.447 19 C N -2.425 116.795 119.300 -0.133 0.000 2.413 19 C HA -0.253 4.189 4.460 -0.030 0.000 0.277 19 C C 1.367 176.354 174.990 -0.005 0.000 1.228 19 C CA 2.327 61.320 59.018 -0.042 0.000 1.731 19 C CB -1.064 26.676 27.740 0.001 0.000 2.042 19 C HN -0.479 7.622 8.230 -0.214 0.000 0.468 20 G N -0.992 107.816 108.800 0.013 0.000 2.936 20 G HA2 -0.322 3.664 3.960 0.044 0.000 0.237 20 G HA3 -0.322 3.652 3.960 0.023 0.000 0.237 20 G C -0.636 174.310 174.900 0.076 0.000 1.403 20 G CA 0.382 45.506 45.100 0.041 0.000 1.011 20 G HN -0.152 8.142 8.290 0.006 0.000 0.568 21 E N 2.739 122.974 120.200 0.059 0.000 2.418 21 E HA -0.097 4.293 4.350 0.066 0.000 0.197 21 E C 0.707 177.353 176.600 0.077 0.000 1.026 21 E CA 0.541 56.978 56.400 0.062 0.000 0.862 21 E CB 0.270 29.996 29.700 0.044 0.000 0.799 21 E HN 0.270 8.656 8.360 0.044 0.000 0.518 22 R N -1.158 119.393 120.500 0.084 0.000 2.546 22 R HA 0.065 4.462 4.340 0.095 0.000 0.266 22 R C -0.029 176.371 176.300 0.166 0.000 1.086 22 R CA -0.261 55.903 56.100 0.106 0.000 1.160 22 R CB 1.176 31.533 30.300 0.095 0.000 1.138 22 R HN -0.464 7.795 8.270 0.072 0.054 0.567 23 G N -1.597 107.326 108.800 0.205 0.000 2.938 23 G HA2 0.355 4.570 3.960 0.425 0.000 0.258 23 G HA3 0.355 4.460 3.960 0.242 0.000 0.258 23 G C -1.809 173.378 174.900 0.480 0.000 1.356 23 G CA -0.673 44.628 45.100 0.335 0.000 1.052 23 G HN -0.152 8.239 8.290 0.168 0.000 0.550 24 F N -2.467 117.552 119.950 0.115 0.000 3.052 24 F HA 0.209 4.861 4.527 0.208 0.000 0.323 24 F C -2.040 173.878 175.800 0.197 0.000 1.178 24 F CA -1.320 56.759 58.000 0.132 0.000 0.892 24 F CB 0.833 39.834 39.000 0.002 0.000 1.416 24 F HN -0.278 8.197 8.300 0.291 0.000 0.488 25 F N -0.942 118.950 119.950 -0.096 0.000 2.563 25 F HA 0.341 4.657 4.527 -0.353 0.000 0.316 25 F C -1.862 173.945 175.800 0.011 0.000 1.076 25 F CA -1.389 56.504 58.000 -0.180 0.000 0.921 25 F CB 2.059 41.035 39.000 -0.040 0.000 1.209 25 F HN -0.339 7.906 8.300 -0.092 0.000 0.462 26 Y N 3.533 123.745 120.300 -0.146 0.000 2.327 26 Y HA 0.230 4.685 4.550 -0.158 0.000 0.325 26 Y C -1.504 174.427 175.900 0.053 0.000 0.999 26 Y CA -0.441 57.607 58.100 -0.087 0.000 1.195 26 Y CB 0.930 39.349 38.460 -0.068 0.000 1.132 26 Y HN 0.268 8.601 8.280 0.088 0.000 0.455 27 T N 9.089 123.455 114.554 -0.314 0.000 3.078 27 T HA 0.276 4.394 4.350 -0.386 0.000 0.328 27 T C -2.456 172.042 174.700 -0.336 0.000 0.987 27 T CA -2.277 59.645 62.100 -0.298 0.000 1.049 27 T CB 0.382 69.244 68.868 -0.009 0.000 1.011 27 T HN 0.019 8.176 8.240 -0.140 0.000 0.463 28 P HA 0.194 4.504 4.420 -0.183 0.000 0.268 28 P C -1.162 176.070 177.300 -0.114 0.000 1.541 28 P CA -0.071 62.872 63.100 -0.261 0.000 1.093 28 P CB -0.590 30.959 31.700 -0.251 0.000 1.551 29 K N 3.481 123.846 120.400 -0.059 0.000 2.597 29 K HA 0.221 4.529 4.320 -0.021 0.000 0.282 29 K C -1.320 175.278 176.600 -0.004 0.000 0.975 29 K CA -0.304 55.967 56.287 -0.027 0.000 0.867 29 K CB 2.054 34.536 32.500 -0.031 0.000 1.465 29 K HN 0.126 8.348 8.250 -0.046 0.000 0.417 30 T N 0.000 114.555 114.554 0.001 0.000 3.816 30 T HA 0.000 4.358 4.350 0.014 0.000 0.228 30 T CA 0.000 62.105 62.100 0.008 0.000 1.349 30 T CB 0.000 68.873 68.868 0.009 0.000 0.612 30 T HN 0.000 8.239 8.240 -0.001 0.000 0.658