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_H 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 0.039 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 -0.247 119.595 119.914 -0.120 0.000 0.855 2 V HA -0.405 3.664 4.120 -0.086 0.000 0.100 2 V C -2.000 173.806 176.094 -0.479 0.000 0.982 2 V CA 0.941 63.121 62.300 -0.201 0.000 3.011 2 V CB -0.256 31.510 31.823 -0.094 0.000 0.429 2 V HN -0.227 8.009 8.190 0.077 0.000 0.116 3 N N -1.719 116.817 118.700 -0.273 0.000 3.344 3 N HA 0.054 4.514 4.740 -0.465 0.000 0.296 3 N C 0.074 175.528 175.510 -0.094 0.000 1.571 3 N CA -0.692 52.202 53.050 -0.262 0.000 0.844 3 N CB 1.294 39.702 38.487 -0.131 0.000 1.718 3 N HN -0.132 8.170 8.380 -0.131 0.000 0.589 4 Q N 0.343 120.123 119.800 -0.033 0.000 2.197 4 Q HA -0.351 4.010 4.340 0.035 0.000 0.207 4 Q C 1.499 177.548 176.000 0.082 0.000 0.984 4 Q CA 3.869 59.696 55.803 0.041 0.000 0.869 4 Q CB -0.115 28.661 28.738 0.064 0.000 0.906 4 Q HN 0.656 8.898 8.270 -0.047 0.000 0.426 5 H N -1.141 117.926 119.070 -0.005 0.000 2.492 5 H HA -0.237 4.336 4.556 0.028 0.000 0.296 5 H C 0.585 175.909 175.328 -0.007 0.000 1.095 5 H CA 2.566 58.617 56.048 0.005 0.000 1.281 5 H CB -0.188 29.569 29.762 -0.008 0.000 1.374 5 H HN 0.059 8.419 8.280 0.164 0.019 0.545 6 L N -4.107 117.119 121.223 0.005 0.000 2.685 6 L HA 0.085 4.361 4.340 -0.107 0.000 0.235 6 L C 0.698 177.583 176.870 0.025 0.000 1.070 6 L CA 0.539 55.365 54.840 -0.024 0.000 0.888 6 L CB 1.436 43.516 42.059 0.035 0.000 1.203 6 L HN -0.154 7.928 8.230 0.041 0.172 0.499 7 C N 0.950 120.272 119.300 0.036 0.000 2.453 7 C HA -0.262 4.281 4.460 0.139 0.000 0.277 7 C C 2.488 177.519 174.990 0.069 0.000 1.262 7 C CA 2.878 61.943 59.018 0.078 0.000 1.718 7 C CB -1.279 26.482 27.740 0.035 0.000 2.031 7 C HN 0.213 8.374 8.230 0.011 0.076 0.480 8 G N 0.052 108.885 108.800 0.057 0.000 2.432 8 G HA2 -0.414 3.639 3.960 0.154 0.000 0.219 8 G HA3 -0.414 3.683 3.960 0.229 0.000 0.219 8 G C 0.444 175.193 174.900 -0.252 0.000 1.135 8 G CA 2.346 47.480 45.100 0.056 0.000 0.767 8 G HN 0.083 8.412 8.290 0.065 0.000 0.550 9 S N 0.382 115.907 115.700 -0.291 0.000 2.440 9 S HA -0.341 3.861 4.470 -0.446 0.000 0.238 9 S C 1.531 175.782 174.600 -0.582 0.000 1.010 9 S CA 2.864 60.774 58.200 -0.484 0.000 0.972 9 S CB -0.162 62.701 63.200 -0.562 0.000 0.774 9 S HN 0.134 8.209 8.310 -0.204 0.112 0.501 10 H N -0.826 118.183 119.070 -0.103 0.000 2.654 10 H HA 0.241 4.918 4.556 -0.056 -0.154 0.264 10 H C 1.307 176.596 175.328 -0.065 0.000 0.954 10 H CA 1.063 57.072 56.048 -0.065 0.000 1.199 10 H CB 1.205 30.943 29.762 -0.040 0.000 1.446 10 H HN -0.428 7.605 8.280 -0.156 0.153 0.516 11 L N -0.667 120.558 121.223 0.004 0.000 2.141 11 L HA -0.207 4.152 4.340 0.031 0.000 0.209 11 L C 2.019 178.845 176.870 -0.073 0.000 1.094 11 L CA 2.873 57.717 54.840 0.007 0.000 0.763 11 L CB -0.309 41.806 42.059 0.094 0.000 0.908 11 L HN -0.837 7.255 8.230 -0.031 0.119 0.437 12 V N -4.135 115.665 119.914 -0.190 0.000 2.407 12 V HA -0.422 3.573 4.120 -0.209 0.000 0.248 12 V C 1.280 177.348 176.094 -0.044 0.000 1.055 12 V CA 3.919 66.115 62.300 -0.173 0.000 1.049 12 V CB -1.305 30.412 31.823 -0.176 0.000 0.662 12 V HN -0.361 7.646 8.190 -0.284 0.013 0.455 13 E N 1.256 121.477 120.200 0.034 0.000 2.070 13 E HA -0.426 4.226 4.350 0.503 0.000 0.197 13 E C 2.175 178.806 176.600 0.052 0.000 1.004 13 E CA 3.090 59.609 56.400 0.199 0.000 0.805 13 E CB -0.636 29.144 29.700 0.133 0.000 0.744 13 E HN -0.135 8.105 8.360 -0.031 0.101 0.451 14 A N -1.759 121.037 122.820 -0.040 0.000 2.014 14 A HA -0.150 4.086 4.320 -0.140 0.000 0.218 14 A C 2.002 179.471 177.584 -0.191 0.000 1.163 14 A CA 2.439 54.408 52.037 -0.114 0.000 0.652 14 A CB -0.622 18.334 19.000 -0.074 0.000 0.808 14 A HN -0.690 7.449 8.150 -0.018 0.000 0.449 15 L N -0.634 120.440 121.223 -0.248 0.000 1.955 15 L HA -0.443 3.697 4.340 -0.332 0.000 0.213 15 L C 1.845 178.409 176.870 -0.510 0.000 1.072 15 L CA 3.435 57.996 54.840 -0.464 0.000 0.755 15 L CB 0.067 41.615 42.059 -0.852 0.000 0.888 15 L HN -0.398 7.593 8.230 -0.196 0.121 0.432 16 Y N -3.649 116.174 120.300 -0.794 0.000 2.571 16 Y HA -0.268 4.028 4.550 -0.423 0.000 0.294 16 Y C 1.535 177.309 175.900 -0.211 0.000 1.141 16 Y CA 0.933 58.767 58.100 -0.443 0.000 1.308 16 Y CB -1.113 37.232 38.460 -0.192 0.000 1.002 16 Y HN -0.344 7.697 8.280 -0.398 0.000 0.551 17 L N -0.414 120.432 121.223 -0.628 0.000 2.109 17 L HA -0.293 3.616 4.340 -0.719 0.000 0.207 17 L C 1.454 178.141 176.870 -0.304 0.000 1.086 17 L CA 2.774 57.278 54.840 -0.561 0.000 0.760 17 L CB -0.039 41.770 42.059 -0.417 0.000 0.910 17 L HN -0.789 7.009 8.230 -0.447 0.163 0.437 18 V N -1.331 118.438 119.914 -0.240 0.000 2.488 18 V HA -0.320 3.718 4.120 -0.137 0.000 0.246 18 V C 1.681 177.698 176.094 -0.129 0.000 1.046 18 V CA 3.153 65.357 62.300 -0.159 0.000 1.053 18 V CB -0.216 31.523 31.823 -0.139 0.000 0.679 18 V HN -0.405 7.519 8.190 -0.265 0.107 0.458 19 C N -2.169 117.048 119.300 -0.138 0.000 2.448 19 C HA -0.103 4.327 4.460 -0.049 0.000 0.280 19 C C 0.860 175.824 174.990 -0.043 0.000 1.398 19 C CA 1.910 60.889 59.018 -0.064 0.000 1.774 19 C CB -1.286 26.440 27.740 -0.023 0.000 1.888 19 C HN -0.244 7.792 8.230 -0.190 0.080 0.519 20 G N 0.567 109.311 108.800 -0.092 0.000 2.557 20 G HA2 -0.458 3.423 3.960 -0.131 0.000 0.292 20 G HA3 -0.458 3.470 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 1.561 46.617 45.100 -0.074 0.000 0.964 20 G HN -0.039 8.016 8.290 -0.162 0.137 0.541 21 E N 3.335 123.552 120.200 0.028 0.000 2.299 21 E HA -0.038 4.367 4.350 0.090 0.000 0.193 21 E C 0.664 177.322 176.600 0.097 0.000 0.998 21 E CA 0.067 56.508 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 8.606 8.360 0.011 0.000 0.492 22 R N -0.709 119.842 120.500 0.085 0.000 2.980 22 R HA -0.097 4.299 4.340 0.094 0.000 0.285 22 R C 0.257 176.664 176.300 0.178 0.000 1.072 22 R CA 0.632 56.796 56.100 0.106 0.000 1.203 22 R CB 0.630 30.978 30.300 0.080 0.000 1.163 22 R HN -0.686 7.588 8.270 0.056 0.030 0.545 23 G N -1.422 107.496 108.800 0.198 0.000 3.042 23 G HA2 0.525 4.743 3.960 0.430 0.000 0.278 23 G HA3 0.525 4.601 3.960 0.193 0.000 0.278 23 G C -1.949 173.183 174.900 0.386 0.000 1.371 23 G CA -0.453 44.828 45.100 0.301 0.000 1.009 23 G HN 0.316 8.700 8.290 0.156 0.000 0.523 24 F N -1.687 118.253 119.950 -0.016 0.000 2.713 24 F HA 0.242 4.623 4.527 -0.243 0.000 0.311 24 F C -1.972 173.775 175.800 -0.089 0.000 1.141 24 F CA -1.618 56.279 58.000 -0.172 0.000 0.939 24 F CB 0.961 39.831 39.000 -0.216 0.000 1.325 24 F HN -0.304 8.044 8.300 0.081 0.000 0.453 25 F N 0.307 120.234 119.950 -0.038 0.000 2.411 25 F HA 0.322 4.666 4.527 -0.305 0.000 0.352 25 F C -1.380 174.409 175.800 -0.018 0.000 1.123 25 F CA -1.594 56.318 58.000 -0.147 0.000 1.044 25 F CB 0.844 39.812 39.000 -0.053 0.000 1.135 25 F HN -0.264 7.198 8.300 -1.397 0.000 0.461 26 Y N 6.623 126.854 120.300 -0.114 0.000 2.342 26 Y HA 0.152 4.776 4.550 0.124 0.000 0.338 26 Y C -1.015 174.922 175.900 0.061 0.000 0.965 26 Y CA -0.691 57.423 58.100 0.024 0.000 1.159 26 Y CB 0.768 39.221 38.460 -0.012 0.000 1.157 26 Y HN 0.308 8.560 8.280 -0.047 0.000 0.486 27 T N 7.903 122.261 114.554 -0.328 0.000 2.991 27 T HA 0.371 4.667 4.350 -0.092 0.000 0.347 27 T C -1.700 172.789 174.700 -0.352 0.000 1.122 27 T CA -3.391 58.586 62.100 -0.205 0.000 1.062 27 T CB -0.117 68.713 68.868 -0.063 0.000 1.043 27 T HN 0.300 8.290 8.240 -0.416 0.000 0.491 28 P HA 0.057 4.307 4.420 -0.283 0.000 0.225 28 P C -1.423 175.841 177.300 -0.060 0.000 1.768 28 P CA -0.352 62.642 63.100 -0.176 0.000 0.943 28 P CB -1.639 30.092 31.700 0.052 0.000 1.936 29 K N 1.277 121.632 120.400 -0.074 0.000 2.956 29 K HA 0.160 4.471 4.320 -0.015 0.000 0.239 29 K C -0.922 175.658 176.600 -0.033 0.000 1.253 29 K CA 0.009 56.277 56.287 -0.032 0.000 0.963 29 K CB 0.637 33.126 32.500 -0.019 0.000 1.297 29 K HN -0.054 8.051 8.250 -0.117 0.075 0.566 30 T N 0.000 114.536 114.554 -0.029 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 -0.020 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