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 2aiy_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 4.543 4.527 0.026 0.000 0.279 1 F C 0.000 175.825 175.800 0.041 0.000 0.967 1 F CA 0.000 58.017 58.000 0.029 0.000 1.383 1 F CB 0.000 39.015 39.000 0.024 0.000 1.145 2 V N -0.731 119.182 119.914 -0.002 0.000 0.691 2 V HA -0.452 3.655 4.120 -0.021 0.000 0.092 2 V C -1.394 174.858 176.094 0.264 0.000 0.770 2 V CA 0.696 63.049 62.300 0.088 0.000 3.097 2 V CB -0.376 31.499 31.823 0.086 0.000 0.182 2 V HN -0.099 7.883 8.190 -0.347 0.000 0.068 3 N N -1.809 117.015 118.700 0.207 0.000 3.364 3 N HA 0.023 4.889 4.740 0.210 0.000 0.294 3 N C 0.259 175.878 175.510 0.183 0.000 1.562 3 N CA -0.573 52.597 53.050 0.200 0.000 0.862 3 N CB 0.733 39.325 38.487 0.176 0.000 1.691 3 N HN -0.180 8.307 8.380 0.179 0.000 0.572 4 Q N 0.631 120.530 119.800 0.166 0.000 2.217 4 Q HA -0.334 4.098 4.340 0.154 0.000 0.209 4 Q C 1.171 177.287 176.000 0.192 0.000 0.988 4 Q CA 3.670 59.571 55.803 0.164 0.000 0.878 4 Q CB -0.190 28.631 28.738 0.139 0.000 0.909 4 Q HN 0.543 8.902 8.270 0.148 0.000 0.424 5 H N -2.404 116.724 119.070 0.096 0.000 2.518 5 H HA -0.190 4.421 4.556 0.092 0.000 0.292 5 H C 0.792 176.171 175.328 0.085 0.000 1.068 5 H CA 2.639 58.738 56.048 0.086 0.000 1.275 5 H CB -0.134 29.666 29.762 0.063 0.000 1.375 5 H HN 0.104 8.523 8.280 0.280 0.029 0.563 6 L N -4.656 116.629 121.223 0.102 0.000 2.902 6 L HA 0.186 4.504 4.340 -0.037 0.000 0.254 6 L C -0.159 176.784 176.870 0.121 0.000 1.115 6 L CA 0.119 54.996 54.840 0.061 0.000 0.947 6 L CB 1.699 43.823 42.059 0.109 0.000 1.369 6 L HN -0.194 7.955 8.230 0.166 0.180 0.538 7 C N 0.041 119.432 119.300 0.152 0.000 2.467 7 C HA -0.118 4.487 4.460 0.242 0.000 0.279 7 C C 2.467 177.549 174.990 0.152 0.000 1.347 7 C CA 1.244 60.371 59.018 0.182 0.000 1.748 7 C CB -0.364 27.469 27.740 0.155 0.000 1.977 7 C HN -0.216 8.011 8.230 0.150 0.093 0.501 8 G N 0.870 109.752 108.800 0.136 0.000 2.484 8 G HA2 -0.312 3.755 3.960 0.178 0.000 0.218 8 G HA3 -0.312 3.857 3.960 0.347 0.000 0.218 8 G C 0.326 175.171 174.900 -0.092 0.000 1.130 8 G CA 2.181 47.374 45.100 0.155 0.000 0.784 8 G HN 0.257 8.632 8.290 0.143 0.000 0.543 9 S N -0.599 114.997 115.700 -0.175 0.000 2.474 9 S HA -0.244 4.027 4.470 -0.332 0.000 0.235 9 S C 1.073 175.355 174.600 -0.530 0.000 0.997 9 S CA 2.414 60.383 58.200 -0.386 0.000 0.949 9 S CB -0.321 62.607 63.200 -0.453 0.000 0.766 9 S HN 0.189 8.407 8.310 -0.099 0.032 0.517 10 H N -1.294 117.754 119.070 -0.037 0.000 2.729 10 H HA 0.269 4.984 4.556 -0.013 -0.167 0.263 10 H C 1.027 176.338 175.328 -0.029 0.000 0.961 10 H CA 0.994 57.030 56.048 -0.019 0.000 1.217 10 H CB 1.184 30.945 29.762 -0.001 0.000 1.447 10 H HN -0.692 7.354 8.280 -0.113 0.166 0.496 11 L N -0.774 120.468 121.223 0.030 0.000 2.093 11 L HA -0.231 4.128 4.340 0.031 0.000 0.208 11 L C 1.918 178.745 176.870 -0.072 0.000 1.085 11 L CA 3.131 57.976 54.840 0.008 0.000 0.755 11 L CB -0.279 41.819 42.059 0.064 0.000 0.904 11 L HN -0.697 7.419 8.230 0.010 0.121 0.435 12 V N -4.210 115.605 119.914 -0.164 0.000 2.515 12 V HA -0.378 3.658 4.120 -0.139 0.000 0.250 12 V C 1.340 177.475 176.094 0.068 0.000 1.058 12 V CA 3.316 65.549 62.300 -0.111 0.000 1.064 12 V CB -1.476 30.238 31.823 -0.181 0.000 0.675 12 V HN -0.375 7.662 8.190 -0.236 0.011 0.461 13 E N 1.100 121.353 120.200 0.088 0.000 2.085 13 E HA -0.386 4.302 4.350 0.563 0.000 0.194 13 E C 1.697 178.304 176.600 0.013 0.000 0.994 13 E CA 3.190 59.722 56.400 0.221 0.000 0.801 13 E CB -0.685 29.103 29.700 0.147 0.000 0.743 13 E HN 0.249 8.493 8.360 0.006 0.119 0.453 14 A N -1.872 120.910 122.820 -0.063 0.000 1.975 14 A HA -0.076 4.133 4.320 -0.184 0.000 0.215 14 A C 1.747 179.186 177.584 -0.242 0.000 1.170 14 A CA 2.112 54.059 52.037 -0.151 0.000 0.656 14 A CB -0.525 18.420 19.000 -0.093 0.000 0.821 14 A HN -0.621 7.505 8.150 -0.027 0.007 0.449 15 L N -0.690 120.360 121.223 -0.288 0.000 1.989 15 L HA -0.445 3.656 4.340 -0.399 0.000 0.211 15 L C 1.974 178.439 176.870 -0.675 0.000 1.071 15 L CA 3.424 57.936 54.840 -0.547 0.000 0.749 15 L CB 0.176 41.728 42.059 -0.844 0.000 0.890 15 L HN -0.281 7.740 8.230 -0.208 0.084 0.431 16 Y N -5.319 114.516 120.300 -0.775 0.000 2.561 16 Y HA -0.140 4.138 4.550 -0.453 0.000 0.291 16 Y C 1.205 176.995 175.900 -0.183 0.000 1.141 16 Y CA 0.201 58.064 58.100 -0.396 0.000 1.303 16 Y CB -1.074 37.402 38.460 0.027 0.000 1.015 16 Y HN -0.096 8.048 8.280 -0.226 0.000 0.547 17 L N 0.144 120.951 121.223 -0.693 0.000 2.141 17 L HA -0.241 3.694 4.340 -0.675 0.000 0.209 17 L C 1.153 177.842 176.870 -0.301 0.000 1.094 17 L CA 2.852 57.352 54.840 -0.568 0.000 0.763 17 L CB -0.434 41.352 42.059 -0.455 0.000 0.908 17 L HN -0.622 7.091 8.230 -0.592 0.162 0.437 18 V N -2.090 117.670 119.914 -0.257 0.000 2.307 18 V HA -0.375 3.658 4.120 -0.145 0.000 0.245 18 V C 2.285 178.300 176.094 -0.132 0.000 1.045 18 V CA 2.730 64.926 62.300 -0.172 0.000 1.024 18 V CB -0.855 30.868 31.823 -0.166 0.000 0.651 18 V HN -0.539 7.358 8.190 -0.303 0.111 0.449 19 C N -2.951 116.269 119.300 -0.133 0.000 2.446 19 C HA -0.231 4.200 4.460 -0.049 0.000 0.277 19 C C 1.736 176.708 174.990 -0.031 0.000 1.275 19 C CA 3.043 62.027 59.018 -0.056 0.000 1.727 19 C CB -0.932 26.807 27.740 -0.002 0.000 2.010 19 C HN -0.574 7.473 8.230 -0.189 0.070 0.486 20 G N 0.566 109.335 108.800 -0.052 0.000 4.430 20 G HA2 -0.478 3.437 3.960 -0.074 0.000 0.332 20 G HA3 -0.478 3.455 3.960 -0.044 0.000 0.332 20 G C 0.626 175.547 174.900 0.035 0.000 1.338 20 G CA 1.927 47.006 45.100 -0.034 0.000 1.024 20 G HN 0.452 8.564 8.290 -0.101 0.117 0.750 21 E N 3.319 123.536 120.200 0.028 0.000 2.478 21 E HA 0.093 4.474 4.350 0.052 0.000 0.194 21 E C 0.398 177.032 176.600 0.057 0.000 1.045 21 E CA -0.085 56.340 56.400 0.042 0.000 0.868 21 E CB 0.105 29.820 29.700 0.025 0.000 0.885 21 E HN -0.036 8.312 8.360 0.009 0.017 0.505 22 R N -0.997 119.541 120.500 0.063 0.000 2.700 22 R HA 0.242 4.623 4.340 0.068 0.000 0.253 22 R C 0.187 176.569 176.300 0.136 0.000 1.091 22 R CA -0.847 55.299 56.100 0.077 0.000 1.104 22 R CB 1.221 31.552 30.300 0.052 0.000 1.202 22 R HN -0.671 7.438 8.270 0.050 0.191 0.532 23 G N -1.750 107.138 108.800 0.146 0.000 2.990 23 G HA2 0.372 4.532 3.960 0.334 0.000 0.208 23 G HA3 0.372 4.411 3.960 0.133 0.000 0.208 23 G C -1.795 173.298 174.900 0.322 0.000 1.334 23 G CA -0.811 44.427 45.100 0.229 0.000 1.024 23 G HN 0.027 8.380 8.290 0.105 0.000 0.574 24 F N -2.686 117.227 119.950 -0.062 0.000 2.769 24 F HA 0.268 4.567 4.527 -0.380 0.000 0.313 24 F C -1.802 173.935 175.800 -0.106 0.000 1.146 24 F CA -0.755 57.115 58.000 -0.217 0.000 0.934 24 F CB 0.729 39.609 39.000 -0.200 0.000 1.283 24 F HN -0.259 8.024 8.300 -0.027 0.000 0.443 25 F N 0.845 120.821 119.950 0.043 0.000 2.404 25 F HA 0.360 4.770 4.527 -0.195 0.000 0.354 25 F C -1.447 174.400 175.800 0.078 0.000 1.122 25 F CA -1.768 56.201 58.000 -0.052 0.000 1.080 25 F CB 0.601 39.601 39.000 -0.000 0.000 1.131 25 F HN -0.228 7.399 8.300 -1.121 0.000 0.471 26 Y N 6.544 126.851 120.300 0.013 0.000 2.328 26 Y HA 0.190 4.869 4.550 0.214 0.000 0.336 26 Y C -1.147 174.803 175.900 0.085 0.000 0.960 26 Y CA -0.748 57.408 58.100 0.094 0.000 1.134 26 Y CB 1.303 39.784 38.460 0.034 0.000 1.166 26 Y HN 0.320 8.639 8.280 0.065 0.000 0.464 27 T N 7.633 121.919 114.554 -0.446 0.000 2.991 27 T HA 0.382 4.554 4.350 -0.296 0.000 0.347 27 T C -1.681 172.696 174.700 -0.539 0.000 1.122 27 T CA -3.768 58.106 62.100 -0.377 0.000 1.062 27 T CB -0.099 68.687 68.868 -0.137 0.000 1.043 27 T HN 0.239 8.256 8.240 -0.371 0.000 0.491 28 P HA 0.118 4.331 4.420 -0.345 0.000 0.238 28 P C -1.435 175.801 177.300 -0.105 0.000 1.714 28 P CA -0.121 62.788 63.100 -0.318 0.000 0.908 28 P CB -1.227 30.415 31.700 -0.097 0.000 1.893 29 K N -2.313 118.020 120.400 -0.112 0.000 2.424 29 K HA 0.119 4.425 4.320 -0.023 0.000 0.198 29 K C -0.493 176.089 176.600 -0.029 0.000 1.190 29 K CA 0.218 56.476 56.287 -0.049 0.000 0.935 29 K CB 2.369 34.838 32.500 -0.053 0.000 1.087 29 K HN 0.413 8.450 8.250 -0.168 0.112 0.524 30 T N 0.000 114.531 114.554 -0.039 0.000 3.816 30 T HA 0.000 4.351 4.350 0.002 0.000 0.228 30 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 30 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 30 T HN 0.000 8.196 8.240 -0.073 0.000 0.658