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_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 4.539 4.527 0.020 0.000 0.279 1 F C 0.000 175.818 175.800 0.030 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 0.015 0.000 1.145 2 V N 0.922 121.004 119.914 0.280 0.000 2.740 2 V HA 0.000 4.220 4.120 0.167 0.000 0.303 2 V C -0.588 175.588 176.094 0.137 0.000 1.054 2 V CA 0.468 62.871 62.300 0.171 0.000 1.106 2 V CB 0.148 32.050 31.823 0.131 0.000 0.957 2 V HN -0.060 8.328 8.190 0.329 0.000 0.486 3 N N 3.370 122.150 118.700 0.133 0.000 2.476 3 N HA -0.148 4.659 4.740 0.110 0.000 0.324 3 N C 0.868 176.446 175.510 0.114 0.000 1.114 3 N CA 1.378 54.494 53.050 0.110 0.000 1.978 3 N CB 0.181 38.714 38.487 0.078 0.000 2.208 3 N HN -0.191 8.282 8.380 0.154 0.000 1.160 4 Q N 0.720 120.594 119.800 0.123 0.000 2.187 4 Q HA -0.190 4.209 4.340 0.099 0.000 0.199 4 Q C 0.983 177.068 176.000 0.142 0.000 0.957 4 Q CA 3.271 59.145 55.803 0.120 0.000 0.857 4 Q CB 0.262 29.067 28.738 0.113 0.000 0.929 4 Q HN 0.254 8.600 8.270 0.127 0.000 0.453 5 H N -1.162 117.956 119.070 0.079 0.000 2.462 5 H HA -0.193 4.414 4.556 0.085 0.000 0.292 5 H C 0.732 176.096 175.328 0.060 0.000 1.049 5 H CA 2.853 58.945 56.048 0.073 0.000 1.334 5 H CB -0.229 29.570 29.762 0.061 0.000 1.404 5 H HN 0.253 8.688 8.280 0.258 0.000 0.544 6 L N -4.002 117.299 121.223 0.131 0.000 2.416 6 L HA 0.107 4.449 4.340 0.003 0.000 0.216 6 L C 0.986 177.921 176.870 0.108 0.000 1.098 6 L CA 0.562 55.452 54.840 0.084 0.000 0.840 6 L CB 0.112 42.258 42.059 0.146 0.000 0.981 6 L HN -0.615 7.698 8.230 0.178 0.024 0.462 7 C N -0.046 119.318 119.300 0.107 0.000 2.464 7 C HA -0.178 4.376 4.460 0.157 0.000 0.278 7 C C 1.845 176.871 174.990 0.061 0.000 1.375 7 C CA 2.110 61.193 59.018 0.107 0.000 1.761 7 C CB -1.347 26.442 27.740 0.083 0.000 1.944 7 C HN -0.025 8.080 8.230 0.104 0.188 0.509 8 G N -2.225 106.589 108.800 0.023 0.000 2.880 8 G HA2 -0.031 3.927 3.960 -0.003 0.000 0.209 8 G HA3 -0.031 3.974 3.960 0.075 0.000 0.209 8 G C 0.192 174.992 174.900 -0.165 0.000 1.157 8 G CA 1.235 46.325 45.100 -0.016 0.000 0.779 8 G HN -0.321 7.961 8.290 0.024 0.023 0.539 9 S N -1.177 114.428 115.700 -0.158 0.000 2.503 9 S HA -0.010 4.325 4.470 -0.224 0.000 0.215 9 S C 1.343 175.802 174.600 -0.235 0.000 1.003 9 S CA 0.798 58.863 58.200 -0.226 0.000 0.910 9 S CB 0.239 63.282 63.200 -0.262 0.000 0.790 9 S HN -0.874 7.196 8.310 -0.107 0.176 0.514 10 H N 1.480 120.499 119.070 -0.085 0.000 2.544 10 H HA 0.067 4.586 4.556 -0.060 0.000 0.269 10 H C 1.494 176.758 175.328 -0.106 0.000 0.970 10 H CA 2.293 58.297 56.048 -0.074 0.000 1.219 10 H CB 0.518 30.249 29.762 -0.052 0.000 1.421 10 H HN -0.600 7.680 8.280 0.000 0.000 0.555 11 L N -2.823 118.378 121.223 -0.037 0.000 2.416 11 L HA -0.036 4.249 4.340 -0.092 0.000 0.216 11 L C 0.697 177.451 176.870 -0.194 0.000 1.098 11 L CA 1.117 55.889 54.840 -0.113 0.000 0.840 11 L CB 0.129 42.118 42.059 -0.116 0.000 0.981 11 L HN -0.776 7.379 8.230 -0.060 0.039 0.462 12 V N -3.115 116.681 119.914 -0.196 0.000 2.358 12 V HA -0.298 3.740 4.120 -0.137 0.000 0.246 12 V C 1.506 177.571 176.094 -0.049 0.000 1.047 12 V CA 2.757 64.984 62.300 -0.122 0.000 1.035 12 V CB 0.241 32.016 31.823 -0.080 0.000 0.658 12 V HN -0.524 7.549 8.190 -0.195 0.000 0.452 13 E N -0.609 119.565 120.200 -0.044 0.000 2.106 13 E HA -0.282 4.222 4.350 0.257 0.000 0.192 13 E C 1.265 177.628 176.600 -0.396 0.000 0.984 13 E CA 3.035 59.406 56.400 -0.049 0.000 0.806 13 E CB -0.331 29.369 29.700 -0.000 0.000 0.750 13 E HN -0.465 7.858 8.360 -0.061 0.000 0.458 14 A N -3.125 119.515 122.820 -0.299 0.000 2.411 14 A HA 0.032 4.122 4.320 -0.383 0.000 0.251 14 A C -0.396 176.939 177.584 -0.415 0.000 1.317 14 A CA 0.697 52.533 52.037 -0.335 0.000 0.904 14 A CB -0.697 18.186 19.000 -0.196 0.000 0.993 14 A HN -0.315 7.622 8.150 -0.198 0.094 0.504 15 L N -1.374 119.512 121.223 -0.562 0.000 2.590 15 L HA -0.057 3.967 4.340 -0.527 0.000 0.181 15 L C 0.581 176.914 176.870 -0.894 0.000 1.134 15 L CA 1.633 56.042 54.840 -0.717 0.000 0.850 15 L CB 1.280 42.804 42.059 -0.893 0.000 1.172 15 L HN -0.499 7.182 8.230 -0.572 0.206 0.498 16 Y N -2.442 117.322 120.300 -0.893 0.000 2.352 16 Y HA -0.260 3.945 4.550 -0.576 0.000 0.292 16 Y C 1.427 177.187 175.900 -0.233 0.000 1.136 16 Y CA 1.773 59.563 58.100 -0.516 0.000 1.227 16 Y CB -0.849 37.532 38.460 -0.131 0.000 0.991 16 Y HN -0.602 7.218 8.280 -0.766 0.000 0.545 17 L N -1.181 119.355 121.223 -1.145 0.000 2.156 17 L HA -0.183 3.943 4.340 -0.356 0.000 0.208 17 L C 1.278 177.957 176.870 -0.319 0.000 1.095 17 L CA 2.412 56.860 54.840 -0.653 0.000 0.770 17 L CB -0.543 41.085 42.059 -0.718 0.000 0.914 17 L HN -0.480 6.769 8.230 -1.589 0.028 0.439 18 V N -1.083 118.630 119.914 -0.335 0.000 2.270 18 V HA -0.401 3.619 4.120 -0.168 0.000 0.245 18 V C 1.781 177.798 176.094 -0.128 0.000 1.043 18 V CA 3.125 65.303 62.300 -0.204 0.000 1.014 18 V CB -0.222 31.475 31.823 -0.210 0.000 0.645 18 V HN -0.801 6.993 8.190 -0.457 0.122 0.447 19 C N -2.408 116.817 119.300 -0.125 0.000 2.413 19 C HA -0.255 4.193 4.460 -0.020 0.000 0.277 19 C C 1.394 176.384 174.990 0.000 0.000 1.228 19 C CA 2.364 61.363 59.018 -0.032 0.000 1.731 19 C CB -1.048 26.703 27.740 0.018 0.000 2.042 19 C HN -0.487 7.622 8.230 -0.202 0.000 0.468 20 G N -1.008 107.802 108.800 0.017 0.000 2.936 20 G HA2 -0.319 3.668 3.960 0.045 0.000 0.237 20 G HA3 -0.319 3.656 3.960 0.026 0.000 0.237 20 G C -0.579 174.370 174.900 0.083 0.000 1.403 20 G CA 0.404 45.531 45.100 0.044 0.000 1.011 20 G HN -0.152 8.145 8.290 0.011 0.000 0.568 21 E N 2.695 122.933 120.200 0.064 0.000 2.347 21 E HA -0.081 4.311 4.350 0.070 0.000 0.196 21 E C 0.742 177.390 176.600 0.081 0.000 1.008 21 E CA 0.494 56.934 56.400 0.067 0.000 0.852 21 E CB 0.309 30.037 29.700 0.047 0.000 0.783 21 E HN 0.273 8.661 8.360 0.047 0.000 0.505 22 R N -1.060 119.493 120.500 0.089 0.000 2.583 22 R HA 0.056 4.454 4.340 0.097 0.000 0.268 22 R C -0.012 176.391 176.300 0.172 0.000 1.101 22 R CA -0.235 55.931 56.100 0.110 0.000 1.180 22 R CB 1.111 31.470 30.300 0.099 0.000 1.128 22 R HN -0.420 7.849 8.270 0.076 0.047 0.568 23 G N -1.702 107.223 108.800 0.207 0.000 2.938 23 G HA2 0.350 4.568 3.960 0.430 0.000 0.258 23 G HA3 0.350 4.454 3.960 0.240 0.000 0.258 23 G C -1.813 173.373 174.900 0.477 0.000 1.356 23 G CA -0.684 44.617 45.100 0.335 0.000 1.052 23 G HN -0.159 8.233 8.290 0.169 0.000 0.550 24 F N -2.448 117.577 119.950 0.125 0.000 2.985 24 F HA 0.222 4.884 4.527 0.226 0.000 0.322 24 F C -2.003 173.925 175.800 0.215 0.000 1.187 24 F CA -1.359 56.729 58.000 0.147 0.000 0.910 24 F CB 0.925 39.935 39.000 0.017 0.000 1.411 24 F HN -0.272 8.202 8.300 0.290 0.000 0.492 25 F N -1.022 118.884 119.950 -0.074 0.000 2.563 25 F HA 0.341 4.658 4.527 -0.350 0.000 0.316 25 F C -1.875 173.946 175.800 0.034 0.000 1.076 25 F CA -1.414 56.486 58.000 -0.166 0.000 0.921 25 F CB 2.067 41.045 39.000 -0.038 0.000 1.209 25 F HN -0.340 7.924 8.300 -0.059 0.000 0.462 26 Y N 3.364 123.575 120.300 -0.148 0.000 2.322 26 Y HA 0.228 4.677 4.550 -0.168 0.000 0.324 26 Y C -1.501 174.424 175.900 0.042 0.000 1.027 26 Y CA -0.274 57.771 58.100 -0.091 0.000 1.179 26 Y CB 0.993 39.419 38.460 -0.056 0.000 1.136 26 Y HN 0.266 8.597 8.280 0.085 0.000 0.449 27 T N 9.089 123.420 114.554 -0.371 0.000 3.078 27 T HA 0.261 4.375 4.350 -0.394 0.000 0.328 27 T C -2.496 171.994 174.700 -0.349 0.000 0.987 27 T CA -2.070 59.839 62.100 -0.319 0.000 1.049 27 T CB 0.485 69.338 68.868 -0.024 0.000 1.011 27 T HN 0.007 8.110 8.240 -0.228 0.000 0.463 28 P HA 0.195 4.497 4.420 -0.197 0.000 0.273 28 P C -1.198 176.033 177.300 -0.115 0.000 1.428 28 P CA -0.406 62.537 63.100 -0.261 0.000 0.995 28 P CB 0.046 31.602 31.700 -0.240 0.000 1.286 29 K N 3.495 123.859 120.400 -0.061 0.000 2.598 29 K HA 0.192 4.499 4.320 -0.022 0.000 0.271 29 K C -1.242 175.355 176.600 -0.006 0.000 0.947 29 K CA -0.238 56.032 56.287 -0.028 0.000 0.854 29 K CB 1.894 34.376 32.500 -0.031 0.000 1.401 29 K HN 0.190 8.410 8.250 -0.051 0.000 0.415 30 T N 0.000 114.554 114.554 -0.000 0.000 3.816 30 T HA 0.000 4.357 4.350 0.012 0.000 0.228 30 T CA 0.000 62.104 62.100 0.007 0.000 1.349 30 T CB 0.000 68.873 68.868 0.008 0.000 0.612 30 T HN 0.000 8.239 8.240 -0.002 0.000 0.658