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_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 4.545 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 39.015 39.000 0.024 0.000 1.145 2 V N -0.309 119.334 119.914 -0.452 0.000 2.546 2 V HA -0.235 3.510 4.120 -0.625 0.000 0.279 2 V C -1.039 174.958 176.094 -0.161 0.000 0.968 2 V CA 0.887 62.949 62.300 -0.396 0.000 1.157 2 V CB -0.629 31.066 31.823 -0.214 0.000 0.938 2 V HN -0.327 7.679 8.190 -0.306 0.000 0.464 3 N N 6.962 125.585 118.700 -0.128 0.000 2.776 3 N HA 0.072 4.825 4.740 0.022 0.000 0.319 3 N C 0.466 175.994 175.510 0.030 0.000 1.316 3 N CA -1.346 51.709 53.050 0.008 0.000 0.890 3 N CB 2.661 41.196 38.487 0.080 0.000 1.165 3 N HN -0.363 7.878 8.380 -0.232 0.000 0.596 4 Q N -2.113 117.724 119.800 0.062 0.000 1.920 4 Q HA -0.546 3.859 4.340 0.108 0.000 0.239 4 Q C 1.352 177.402 176.000 0.083 0.000 2.739 4 Q CA 3.067 58.923 55.803 0.089 0.000 0.504 4 Q CB -1.387 27.405 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 0.629 119.697 119.070 -0.004 0.000 2.489 5 H HA -0.214 4.346 4.556 0.006 0.000 0.295 5 H C 0.675 175.969 175.328 -0.058 0.000 1.082 5 H CA 2.830 58.865 56.048 -0.021 0.000 1.295 5 H CB 0.105 29.844 29.762 -0.038 0.000 1.380 5 H HN -0.118 8.253 8.280 0.168 0.010 0.548 6 L N -4.771 116.438 121.223 -0.022 0.000 2.642 6 L HA 0.119 4.359 4.340 -0.167 0.000 0.233 6 L C 0.597 177.388 176.870 -0.130 0.000 1.077 6 L CA 1.110 55.894 54.840 -0.093 0.000 0.879 6 L CB 0.466 42.516 42.059 -0.015 0.000 1.151 6 L HN -0.861 7.218 8.230 0.032 0.171 0.495 7 C N -0.459 118.813 119.300 -0.047 0.000 2.500 7 C HA -0.110 4.377 4.460 0.045 0.000 0.279 7 C C 2.496 177.454 174.990 -0.054 0.000 1.288 7 C CA 1.802 60.820 59.018 -0.000 0.000 1.710 7 C CB -0.992 26.784 27.740 0.060 0.000 2.052 7 C HN -0.001 8.112 8.230 -0.008 0.112 0.488 8 G N 0.386 109.173 108.800 -0.023 0.000 2.469 8 G HA2 -0.450 3.578 3.960 0.113 0.000 0.220 8 G HA3 -0.450 3.581 3.960 0.118 0.000 0.220 8 G C 0.632 175.319 174.900 -0.355 0.000 1.136 8 G CA 2.441 47.523 45.100 -0.031 0.000 0.759 8 G HN 0.454 8.632 8.290 0.018 0.122 0.562 9 S N 1.243 116.685 115.700 -0.430 0.000 2.420 9 S HA -0.377 3.810 4.470 -0.471 0.000 0.237 9 S C 1.610 175.906 174.600 -0.507 0.000 1.023 9 S CA 2.950 60.821 58.200 -0.549 0.000 0.991 9 S CB -0.262 62.534 63.200 -0.673 0.000 0.792 9 S HN 0.024 8.099 8.310 -0.372 0.011 0.488 10 H N -1.063 117.929 119.070 -0.129 0.000 2.654 10 H HA 0.333 4.985 4.556 -0.091 -0.150 0.264 10 H C 1.379 176.653 175.328 -0.090 0.000 0.954 10 H CA -0.382 55.612 56.048 -0.090 0.000 1.199 10 H CB 0.630 30.363 29.762 -0.047 0.000 1.446 10 H HN -0.239 7.644 8.280 -0.413 0.149 0.516 11 L N -1.207 120.003 121.223 -0.022 0.000 2.093 11 L HA -0.263 4.090 4.340 0.022 0.000 0.208 11 L C 1.659 178.461 176.870 -0.113 0.000 1.085 11 L CA 2.938 57.771 54.840 -0.013 0.000 0.755 11 L CB -0.572 41.536 42.059 0.081 0.000 0.904 11 L HN -0.763 7.294 8.230 -0.082 0.124 0.435 12 V N -4.141 115.619 119.914 -0.256 0.000 2.515 12 V HA -0.412 3.457 4.120 -0.417 0.000 0.250 12 V C 1.346 177.270 176.094 -0.284 0.000 1.058 12 V CA 3.979 66.077 62.300 -0.338 0.000 1.064 12 V CB -1.276 30.356 31.823 -0.318 0.000 0.675 12 V HN -0.131 7.852 8.190 -0.332 0.008 0.461 13 E N 0.807 120.932 120.200 -0.125 0.000 2.085 13 E HA -0.377 4.041 4.350 0.113 0.000 0.194 13 E C 2.048 178.787 176.600 0.232 0.000 0.994 13 E CA 3.142 59.610 56.400 0.112 0.000 0.801 13 E CB -0.589 29.191 29.700 0.134 0.000 0.743 13 E HN -0.021 8.163 8.360 -0.110 0.110 0.453 14 A N -1.507 121.342 122.820 0.048 0.000 2.016 14 A HA -0.104 4.220 4.320 0.005 0.000 0.217 14 A C 1.841 179.380 177.584 -0.075 0.000 1.162 14 A CA 2.253 54.287 52.037 -0.004 0.000 0.662 14 A CB -0.720 18.266 19.000 -0.023 0.000 0.812 14 A HN -0.646 7.502 8.150 0.004 0.004 0.450 15 L N -0.480 120.625 121.223 -0.196 0.000 1.943 15 L HA -0.438 3.717 4.340 -0.309 0.000 0.215 15 L C 1.840 178.474 176.870 -0.394 0.000 1.074 15 L CA 3.433 58.008 54.840 -0.442 0.000 0.759 15 L CB 0.001 41.479 42.059 -0.968 0.000 0.888 15 L HN -0.239 7.754 8.230 -0.198 0.118 0.433 16 Y N -4.410 115.445 120.300 -0.743 0.000 2.574 16 Y HA -0.182 4.187 4.550 -0.302 0.000 0.294 16 Y C 1.525 177.323 175.900 -0.169 0.000 1.142 16 Y CA -0.690 57.201 58.100 -0.349 0.000 1.314 16 Y CB -1.494 36.922 38.460 -0.073 0.000 0.991 16 Y HN -0.356 7.692 8.280 -0.388 0.000 0.555 17 L N 0.153 121.219 121.223 -0.261 0.000 2.072 17 L HA -0.264 3.729 4.340 -0.578 0.000 0.205 17 L C 1.548 178.294 176.870 -0.206 0.000 1.079 17 L CA 3.081 57.703 54.840 -0.364 0.000 0.752 17 L CB 0.070 42.004 42.059 -0.208 0.000 0.906 17 L HN -0.724 7.344 8.230 0.020 0.174 0.436 18 V N -1.515 118.312 119.914 -0.145 0.000 2.453 18 V HA -0.334 3.731 4.120 -0.093 0.000 0.247 18 V C 1.906 177.947 176.094 -0.089 0.000 1.048 18 V CA 2.778 65.016 62.300 -0.104 0.000 1.049 18 V CB -0.410 31.358 31.823 -0.092 0.000 0.672 18 V HN -0.254 7.766 8.190 -0.140 0.086 0.457 19 C N -2.691 116.554 119.300 -0.091 0.000 2.464 19 C HA -0.096 4.349 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 1.909 60.905 59.018 -0.037 0.000 1.761 19 C CB -0.585 27.165 27.740 0.016 0.000 1.944 19 C HN -0.097 7.981 8.230 -0.121 0.079 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 -0.049 174.816 174.900 -0.060 0.000 1.256 20 G CA 1.634 46.668 45.100 -0.111 0.000 0.974 20 G HN 0.147 8.126 8.290 -0.149 0.221 0.551 21 E N 3.256 123.448 120.200 -0.012 0.000 2.318 21 E HA -0.004 4.365 4.350 0.031 0.000 0.193 21 E C 0.567 177.211 176.600 0.073 0.000 0.998 21 E CA 0.053 56.470 56.400 0.028 0.000 0.859 21 E CB 0.279 29.990 29.700 0.019 0.000 0.812 21 E HN 0.164 8.515 8.360 -0.016 0.000 0.492 22 R N -0.525 120.018 120.500 0.072 0.000 2.893 22 R HA -0.103 4.294 4.340 0.094 0.000 0.279 22 R C 0.153 176.565 176.300 0.186 0.000 1.076 22 R CA 0.524 56.688 56.100 0.106 0.000 1.203 22 R CB 0.705 31.058 30.300 0.088 0.000 1.137 22 R HN -0.701 7.568 8.270 0.044 0.028 0.541 23 G N -1.830 107.094 108.800 0.207 0.000 2.932 23 G HA2 0.407 4.625 3.960 0.430 0.000 0.283 23 G HA3 0.407 4.473 3.960 0.176 0.000 0.283 23 G C -1.973 173.159 174.900 0.387 0.000 1.336 23 G CA -0.727 44.551 45.100 0.296 0.000 1.056 23 G HN -0.161 8.227 8.290 0.163 0.000 0.522 24 F N -1.885 118.074 119.950 0.015 0.000 2.719 24 F HA 0.226 4.642 4.527 -0.185 0.000 0.309 24 F C -1.991 173.773 175.800 -0.060 0.000 1.138 24 F CA -1.481 56.438 58.000 -0.135 0.000 0.943 24 F CB 0.941 39.823 39.000 -0.197 0.000 1.304 24 F HN -0.319 7.904 8.300 -0.128 0.000 0.445 25 F N 0.475 120.446 119.950 0.034 0.000 2.411 25 F HA 0.325 4.716 4.527 -0.226 0.000 0.352 25 F C -1.368 174.484 175.800 0.086 0.000 1.123 25 F CA -1.539 56.419 58.000 -0.069 0.000 1.044 25 F CB 0.799 39.788 39.000 -0.017 0.000 1.135 25 F HN -0.264 7.258 8.300 -1.297 0.000 0.461 26 Y N 6.577 126.869 120.300 -0.012 0.000 2.334 26 Y HA 0.166 4.808 4.550 0.153 0.000 0.336 26 Y C -1.069 174.886 175.900 0.091 0.000 0.960 26 Y CA -0.759 57.394 58.100 0.089 0.000 1.164 26 Y CB 0.927 39.440 38.460 0.087 0.000 1.155 26 Y HN 0.335 8.651 8.280 0.061 0.000 0.478 27 T N 7.868 122.227 114.554 -0.325 0.000 2.977 27 T HA 0.374 4.681 4.350 -0.071 0.000 0.346 27 T C -1.792 172.693 174.700 -0.359 0.000 1.140 27 T CA -3.636 58.345 62.100 -0.197 0.000 1.040 27 T CB -0.166 68.672 68.868 -0.050 0.000 1.046 27 T HN 0.255 8.242 8.240 -0.422 0.000 0.494 28 P HA 0.064 4.313 4.420 -0.285 0.000 0.226 28 P C -1.607 175.665 177.300 -0.047 0.000 1.783 28 P CA -0.388 62.612 63.100 -0.166 0.000 0.980 28 P CB -1.548 30.213 31.700 0.102 0.000 1.967 29 K N 2.107 122.468 120.400 -0.066 0.000 2.695 29 K HA 0.178 4.494 4.320 -0.005 0.000 0.255 29 K C -1.025 175.560 176.600 -0.026 0.000 1.016 29 K CA 0.024 56.297 56.287 -0.023 0.000 0.928 29 K CB 1.568 34.061 32.500 -0.011 0.000 1.235 29 K HN -0.249 7.861 8.250 -0.110 0.073 0.467 30 T N 0.000 114.545 114.554 -0.014 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