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 3aiy_1_B 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 4.545 4.527 0.030 0.000 0.279 1 F C 0.000 175.821 175.800 0.035 0.000 0.967 1 F CA 0.000 58.017 58.000 0.028 0.000 1.383 1 F CB 0.000 39.014 39.000 0.024 0.000 1.145 2 V N -0.331 119.312 119.914 -0.453 0.000 2.546 2 V HA -0.234 3.509 4.120 -0.628 0.000 0.279 2 V C -1.033 174.964 176.094 -0.161 0.000 0.968 2 V CA 0.892 62.953 62.300 -0.398 0.000 1.157 2 V CB -0.621 31.073 31.823 -0.215 0.000 0.938 2 V HN -0.328 7.678 8.190 -0.307 0.000 0.464 3 N N 6.951 125.574 118.700 -0.128 0.000 2.776 3 N HA 0.071 4.824 4.740 0.022 0.000 0.319 3 N C 0.476 176.004 175.510 0.030 0.000 1.316 3 N CA -1.348 51.707 53.050 0.008 0.000 0.890 3 N CB 2.655 41.190 38.487 0.080 0.000 1.165 3 N HN -0.366 7.874 8.380 -0.232 0.000 0.596 4 Q N -2.117 117.720 119.800 0.062 0.000 1.920 4 Q HA -0.546 3.859 4.340 0.108 0.000 0.239 4 Q C 1.355 177.404 176.000 0.083 0.000 2.739 4 Q CA 3.069 58.926 55.803 0.089 0.000 0.504 4 Q CB -1.387 27.404 28.738 0.089 0.000 0.891 4 Q HN 0.467 8.778 8.270 0.069 0.000 0.524 5 H N 0.635 119.703 119.070 -0.005 0.000 2.489 5 H HA -0.214 4.345 4.556 0.005 0.000 0.295 5 H C 0.655 175.948 175.328 -0.058 0.000 1.082 5 H CA 2.821 58.856 56.048 -0.021 0.000 1.295 5 H CB 0.106 29.845 29.762 -0.038 0.000 1.380 5 H HN -0.117 8.253 8.280 0.168 0.010 0.548 6 L N -4.785 116.425 121.223 -0.021 0.000 2.609 6 L HA 0.119 4.360 4.340 -0.166 0.000 0.230 6 L C 0.604 177.396 176.870 -0.131 0.000 1.064 6 L CA 1.113 55.897 54.840 -0.092 0.000 0.873 6 L CB 0.460 42.511 42.059 -0.014 0.000 1.139 6 L HN -0.861 7.219 8.230 0.032 0.170 0.490 7 C N -0.464 118.808 119.300 -0.047 0.000 2.500 7 C HA -0.112 4.375 4.460 0.044 0.000 0.279 7 C C 2.495 177.452 174.990 -0.055 0.000 1.288 7 C CA 1.818 60.835 59.018 -0.001 0.000 1.710 7 C CB -0.995 26.781 27.740 0.059 0.000 2.052 7 C HN 0.000 8.113 8.230 -0.009 0.113 0.488 8 G N 0.352 109.137 108.800 -0.025 0.000 2.469 8 G HA2 -0.444 3.580 3.960 0.106 0.000 0.220 8 G HA3 -0.444 3.586 3.960 0.117 0.000 0.220 8 G C 0.624 175.309 174.900 -0.358 0.000 1.136 8 G CA 2.427 47.506 45.100 -0.035 0.000 0.759 8 G HN 0.442 8.620 8.290 0.017 0.122 0.562 9 S N 1.230 116.671 115.700 -0.431 0.000 2.420 9 S HA -0.374 3.813 4.470 -0.472 0.000 0.237 9 S C 1.601 175.895 174.600 -0.510 0.000 1.023 9 S CA 2.944 60.814 58.200 -0.550 0.000 0.991 9 S CB -0.257 62.540 63.200 -0.672 0.000 0.792 9 S HN 0.012 8.085 8.310 -0.373 0.012 0.488 10 H N -0.922 118.070 119.070 -0.129 0.000 2.654 10 H HA 0.324 4.975 4.556 -0.091 -0.149 0.264 10 H C 1.430 176.704 175.328 -0.090 0.000 0.954 10 H CA -0.335 55.659 56.048 -0.090 0.000 1.199 10 H CB 0.674 30.407 29.762 -0.047 0.000 1.446 10 H HN -0.249 7.633 8.280 -0.417 0.149 0.516 11 L N -1.212 119.997 121.223 -0.023 0.000 2.093 11 L HA -0.261 4.092 4.340 0.021 0.000 0.208 11 L C 1.671 178.473 176.870 -0.114 0.000 1.085 11 L CA 2.933 57.765 54.840 -0.014 0.000 0.755 11 L CB -0.597 41.509 42.059 0.078 0.000 0.904 11 L HN -0.860 7.197 8.230 -0.083 0.123 0.435 12 V N -4.119 115.641 119.914 -0.256 0.000 2.515 12 V HA -0.408 3.462 4.120 -0.417 0.000 0.250 12 V C 1.339 177.263 176.094 -0.284 0.000 1.058 12 V CA 3.974 66.072 62.300 -0.338 0.000 1.064 12 V CB -1.272 30.361 31.823 -0.316 0.000 0.675 12 V HN -0.140 7.843 8.190 -0.331 0.009 0.461 13 E N 0.888 121.013 120.200 -0.124 0.000 2.085 13 E HA -0.390 4.030 4.350 0.118 0.000 0.194 13 E C 2.103 178.843 176.600 0.234 0.000 0.994 13 E CA 3.096 59.564 56.400 0.115 0.000 0.801 13 E CB -0.551 29.230 29.700 0.135 0.000 0.743 13 E HN -0.207 7.977 8.360 -0.109 0.111 0.453 14 A N -1.585 121.265 122.820 0.049 0.000 2.016 14 A HA -0.112 4.212 4.320 0.006 0.000 0.217 14 A C 1.867 179.406 177.584 -0.075 0.000 1.162 14 A CA 2.406 54.441 52.037 -0.003 0.000 0.662 14 A CB -0.544 18.442 19.000 -0.023 0.000 0.812 14 A HN -0.695 7.453 8.150 0.004 0.004 0.450 15 L N -0.480 120.626 121.223 -0.195 0.000 1.943 15 L HA -0.438 3.716 4.340 -0.309 0.000 0.215 15 L C 1.842 178.476 176.870 -0.393 0.000 1.074 15 L CA 3.435 58.011 54.840 -0.441 0.000 0.759 15 L CB 0.000 41.477 42.059 -0.969 0.000 0.888 15 L HN -0.231 7.764 8.230 -0.198 0.116 0.433 16 Y N -4.429 115.426 120.300 -0.741 0.000 2.574 16 Y HA -0.180 4.187 4.550 -0.304 0.000 0.294 16 Y C 1.518 177.317 175.900 -0.169 0.000 1.142 16 Y CA -0.701 57.190 58.100 -0.349 0.000 1.314 16 Y CB -1.491 36.925 38.460 -0.073 0.000 0.991 16 Y HN -0.345 7.706 8.280 -0.382 0.000 0.555 17 L N 0.159 121.225 121.223 -0.262 0.000 2.072 17 L HA -0.263 3.731 4.340 -0.576 0.000 0.205 17 L C 1.548 178.294 176.870 -0.206 0.000 1.079 17 L CA 3.071 57.693 54.840 -0.364 0.000 0.752 17 L CB 0.070 42.004 42.059 -0.209 0.000 0.906 17 L HN -0.722 7.343 8.230 0.017 0.176 0.436 18 V N -1.479 118.348 119.914 -0.145 0.000 2.453 18 V HA -0.336 3.728 4.120 -0.093 0.000 0.247 18 V C 1.918 177.959 176.094 -0.089 0.000 1.048 18 V CA 2.803 65.041 62.300 -0.104 0.000 1.049 18 V CB -0.408 31.360 31.823 -0.092 0.000 0.672 18 V HN -0.242 7.777 8.190 -0.140 0.086 0.457 19 C N -2.702 116.543 119.300 -0.092 0.000 2.464 19 C HA -0.099 4.346 4.460 -0.025 0.000 0.278 19 C C 0.929 175.895 174.990 -0.039 0.000 1.375 19 C CA 1.917 60.913 59.018 -0.037 0.000 1.761 19 C CB -0.619 27.131 27.740 0.015 0.000 1.944 19 C HN -0.096 7.983 8.230 -0.121 0.078 0.509 20 G N 0.761 109.502 108.800 -0.098 0.000 2.720 20 G HA2 -0.473 3.379 3.960 -0.181 0.000 0.293 20 G HA3 -0.473 3.441 3.960 -0.077 0.000 0.293 20 G C -0.052 174.812 174.900 -0.060 0.000 1.256 20 G CA 1.637 46.670 45.100 -0.111 0.000 0.974 20 G HN 0.139 8.117 8.290 -0.150 0.222 0.551 21 E N 3.261 123.454 120.200 -0.013 0.000 2.318 21 E HA -0.003 4.365 4.350 0.030 0.000 0.193 21 E C 0.570 177.213 176.600 0.072 0.000 0.998 21 E CA 0.057 56.474 56.400 0.028 0.000 0.859 21 E CB 0.277 29.988 29.700 0.019 0.000 0.812 21 E HN 0.162 8.513 8.360 -0.016 0.000 0.492 22 R N -0.529 120.015 120.500 0.072 0.000 2.893 22 R HA -0.103 4.294 4.340 0.094 0.000 0.279 22 R C 0.151 176.563 176.300 0.186 0.000 1.076 22 R CA 0.530 56.694 56.100 0.106 0.000 1.203 22 R CB 0.706 31.058 30.300 0.088 0.000 1.137 22 R HN -0.699 7.569 8.270 0.044 0.028 0.541 23 G N -1.853 107.071 108.800 0.207 0.000 3.016 23 G HA2 0.408 4.628 3.960 0.433 0.000 0.270 23 G HA3 0.408 4.474 3.960 0.177 0.000 0.270 23 G C -1.977 173.156 174.900 0.389 0.000 1.352 23 G CA -0.725 44.554 45.100 0.298 0.000 1.060 23 G HN -0.162 8.226 8.290 0.164 0.000 0.538 24 F N -1.900 118.059 119.950 0.015 0.000 2.693 24 F HA 0.227 4.644 4.527 -0.183 0.000 0.309 24 F C -1.990 173.774 175.800 -0.059 0.000 1.129 24 F CA -1.485 56.434 58.000 -0.134 0.000 0.948 24 F CB 0.939 39.821 39.000 -0.196 0.000 1.315 24 F HN -0.319 7.905 8.300 -0.127 0.000 0.447 25 F N 0.442 120.414 119.950 0.037 0.000 2.411 25 F HA 0.326 4.718 4.527 -0.225 0.000 0.352 25 F C -1.369 174.483 175.800 0.087 0.000 1.123 25 F CA -1.534 56.426 58.000 -0.067 0.000 1.044 25 F CB 0.807 39.797 39.000 -0.016 0.000 1.135 25 F HN -0.264 7.259 8.300 -1.294 0.000 0.461 26 Y N 6.544 126.838 120.300 -0.010 0.000 2.334 26 Y HA 0.166 4.809 4.550 0.154 0.000 0.336 26 Y C -1.071 174.884 175.900 0.092 0.000 0.960 26 Y CA -0.750 57.404 58.100 0.089 0.000 1.164 26 Y CB 0.946 39.458 38.460 0.087 0.000 1.155 26 Y HN 0.335 8.653 8.280 0.063 0.000 0.478 27 T N 7.849 122.207 114.554 -0.326 0.000 2.977 27 T HA 0.374 4.681 4.350 -0.071 0.000 0.346 27 T C -1.806 172.678 174.700 -0.361 0.000 1.140 27 T CA -3.625 58.357 62.100 -0.198 0.000 1.040 27 T CB -0.162 68.675 68.868 -0.052 0.000 1.046 27 T HN 0.254 8.237 8.240 -0.429 0.000 0.494 28 P HA 0.063 4.311 4.420 -0.286 0.000 0.226 28 P C -1.601 175.670 177.300 -0.047 0.000 1.783 28 P CA -0.384 62.616 63.100 -0.166 0.000 0.980 28 P CB -1.545 30.217 31.700 0.103 0.000 1.967 29 K N 2.146 122.506 120.400 -0.066 0.000 2.695 29 K HA 0.177 4.494 4.320 -0.005 0.000 0.255 29 K C -1.017 175.567 176.600 -0.026 0.000 1.016 29 K CA 0.025 56.298 56.287 -0.023 0.000 0.928 29 K CB 1.553 34.046 32.500 -0.011 0.000 1.235 29 K HN -0.246 7.864 8.250 -0.111 0.072 0.467 30 T N 0.000 114.545 114.554 -0.015 0.000 3.816 30 T HA 0.000 4.341 4.350 -0.015 0.000 0.228 30 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 30 T CB 0.000 68.868 68.868 0.000 0.000 0.612 30 T HN 0.000 8.236 8.240 -0.007 0.000 0.658