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_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 4.542 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 -0.254 119.589 119.914 -0.118 0.000 0.855 2 V HA -0.406 3.664 4.120 -0.084 0.000 0.100 2 V C -1.991 173.818 176.094 -0.475 0.000 0.982 2 V CA 0.949 63.130 62.300 -0.199 0.000 3.011 2 V CB -0.263 31.504 31.823 -0.093 0.000 0.429 2 V HN -0.225 8.012 8.190 0.078 0.000 0.116 3 N N -1.730 116.807 118.700 -0.272 0.000 3.344 3 N HA 0.052 4.514 4.740 -0.463 0.000 0.296 3 N C 0.065 175.519 175.510 -0.093 0.000 1.571 3 N CA -0.683 52.210 53.050 -0.260 0.000 0.844 3 N CB 1.269 39.678 38.487 -0.131 0.000 1.718 3 N HN -0.134 8.168 8.380 -0.131 0.000 0.589 4 Q N 0.351 120.131 119.800 -0.032 0.000 2.197 4 Q HA -0.350 4.011 4.340 0.035 0.000 0.207 4 Q C 1.502 177.552 176.000 0.082 0.000 0.984 4 Q CA 3.875 59.703 55.803 0.041 0.000 0.869 4 Q CB -0.114 28.662 28.738 0.064 0.000 0.906 4 Q HN 0.656 8.899 8.270 -0.046 0.000 0.426 5 H N -1.132 117.935 119.070 -0.005 0.000 2.492 5 H HA -0.237 4.336 4.556 0.028 0.000 0.296 5 H C 0.586 175.910 175.328 -0.007 0.000 1.095 5 H CA 2.575 58.626 56.048 0.005 0.000 1.281 5 H CB -0.187 29.570 29.762 -0.008 0.000 1.374 5 H HN 0.062 8.422 8.280 0.164 0.019 0.545 6 L N -4.082 117.144 121.223 0.004 0.000 2.685 6 L HA 0.081 4.356 4.340 -0.109 0.000 0.235 6 L C 0.717 177.600 176.870 0.023 0.000 1.070 6 L CA 0.559 55.384 54.840 -0.025 0.000 0.888 6 L CB 1.434 43.514 42.059 0.035 0.000 1.203 6 L HN -0.176 7.907 8.230 0.041 0.172 0.499 7 C N 0.951 120.272 119.300 0.035 0.000 2.453 7 C HA -0.266 4.276 4.460 0.138 0.000 0.277 7 C C 2.497 177.528 174.990 0.068 0.000 1.262 7 C CA 2.902 61.967 59.018 0.078 0.000 1.718 7 C CB -1.290 26.471 27.740 0.035 0.000 2.031 7 C HN 0.233 8.395 8.230 0.011 0.075 0.480 8 G N 0.032 108.866 108.800 0.056 0.000 2.432 8 G HA2 -0.410 3.641 3.960 0.153 0.000 0.219 8 G HA3 -0.410 3.688 3.960 0.230 0.000 0.219 8 G C 0.442 175.191 174.900 -0.252 0.000 1.135 8 G CA 2.338 47.472 45.100 0.056 0.000 0.767 8 G HN 0.095 8.424 8.290 0.065 0.000 0.550 9 S N 0.370 115.896 115.700 -0.289 0.000 2.440 9 S HA -0.340 3.864 4.470 -0.443 0.000 0.238 9 S C 1.524 175.778 174.600 -0.577 0.000 1.010 9 S CA 2.864 60.776 58.200 -0.481 0.000 0.972 9 S CB -0.166 62.700 63.200 -0.557 0.000 0.774 9 S HN 0.128 8.203 8.310 -0.203 0.114 0.501 10 H N -0.813 118.195 119.070 -0.103 0.000 2.654 10 H HA 0.240 4.915 4.556 -0.056 -0.153 0.264 10 H C 1.296 176.585 175.328 -0.065 0.000 0.954 10 H CA 1.062 57.071 56.048 -0.065 0.000 1.199 10 H CB 1.206 30.944 29.762 -0.040 0.000 1.446 10 H HN -0.434 7.600 8.280 -0.155 0.153 0.516 11 L N -0.680 120.544 121.223 0.003 0.000 2.141 11 L HA -0.203 4.155 4.340 0.031 0.000 0.209 11 L C 2.014 178.839 176.870 -0.075 0.000 1.094 11 L CA 2.860 57.704 54.840 0.006 0.000 0.763 11 L CB -0.312 41.802 42.059 0.093 0.000 0.908 11 L HN -0.838 7.253 8.230 -0.032 0.120 0.437 12 V N -4.145 115.654 119.914 -0.191 0.000 2.427 12 V HA -0.414 3.581 4.120 -0.209 0.000 0.248 12 V C 1.266 177.334 176.094 -0.043 0.000 1.051 12 V CA 3.903 66.100 62.300 -0.173 0.000 1.048 12 V CB -1.295 30.424 31.823 -0.174 0.000 0.666 12 V HN -0.372 7.633 8.190 -0.285 0.014 0.456 13 E N 1.306 121.527 120.200 0.035 0.000 2.070 13 E HA -0.427 4.226 4.350 0.504 0.000 0.197 13 E C 2.171 178.801 176.600 0.050 0.000 1.004 13 E CA 3.101 59.621 56.400 0.199 0.000 0.805 13 E CB -0.637 29.143 29.700 0.133 0.000 0.744 13 E HN -0.132 8.108 8.360 -0.030 0.102 0.451 14 A N -1.769 121.026 122.820 -0.040 0.000 2.014 14 A HA -0.152 4.084 4.320 -0.140 0.000 0.218 14 A C 2.009 179.479 177.584 -0.191 0.000 1.163 14 A CA 2.447 54.416 52.037 -0.114 0.000 0.652 14 A CB -0.624 18.331 19.000 -0.074 0.000 0.808 14 A HN -0.688 7.451 8.150 -0.018 0.000 0.449 15 L N -0.662 120.413 121.223 -0.247 0.000 1.955 15 L HA -0.441 3.700 4.340 -0.332 0.000 0.213 15 L C 1.852 178.416 176.870 -0.511 0.000 1.072 15 L CA 3.426 57.988 54.840 -0.463 0.000 0.755 15 L CB 0.075 41.625 42.059 -0.847 0.000 0.888 15 L HN -0.411 7.583 8.230 -0.195 0.120 0.432 16 Y N -3.667 116.157 120.300 -0.793 0.000 2.571 16 Y HA -0.263 4.030 4.550 -0.428 0.000 0.294 16 Y C 1.521 177.293 175.900 -0.212 0.000 1.141 16 Y CA 0.878 58.711 58.100 -0.445 0.000 1.308 16 Y CB -1.110 37.232 38.460 -0.196 0.000 1.002 16 Y HN -0.335 7.715 8.280 -0.384 0.000 0.551 17 L N -0.413 120.435 121.223 -0.625 0.000 2.109 17 L HA -0.289 3.624 4.340 -0.712 0.000 0.207 17 L C 1.442 178.130 176.870 -0.303 0.000 1.086 17 L CA 2.761 57.267 54.840 -0.557 0.000 0.760 17 L CB -0.032 41.779 42.059 -0.415 0.000 0.910 17 L HN -0.790 7.008 8.230 -0.446 0.165 0.437 18 V N -1.324 118.446 119.914 -0.240 0.000 2.488 18 V HA -0.318 3.720 4.120 -0.137 0.000 0.246 18 V C 1.678 177.695 176.094 -0.129 0.000 1.046 18 V CA 3.145 65.350 62.300 -0.158 0.000 1.053 18 V CB -0.214 31.525 31.823 -0.139 0.000 0.679 18 V HN -0.398 7.527 8.190 -0.264 0.107 0.458 19 C N -2.166 117.051 119.300 -0.138 0.000 2.448 19 C HA -0.100 4.331 4.460 -0.049 0.000 0.280 19 C C 0.843 175.807 174.990 -0.043 0.000 1.398 19 C CA 1.885 60.864 59.018 -0.065 0.000 1.774 19 C CB -1.296 26.430 27.740 -0.024 0.000 1.888 19 C HN -0.251 7.785 8.230 -0.190 0.080 0.519 20 G N 0.581 109.325 108.800 -0.093 0.000 2.557 20 G HA2 -0.460 3.422 3.960 -0.131 0.000 0.292 20 G HA3 -0.460 3.469 3.960 -0.052 0.000 0.292 20 G C -0.037 174.864 174.900 0.001 0.000 1.162 20 G CA 1.582 46.637 45.100 -0.075 0.000 0.964 20 G HN -0.058 7.994 8.290 -0.163 0.140 0.541 21 E N 3.340 123.557 120.200 0.027 0.000 2.299 21 E HA -0.038 4.366 4.350 0.090 0.000 0.193 21 E C 0.672 177.330 176.600 0.097 0.000 0.998 21 E CA 0.076 56.516 56.400 0.068 0.000 0.851 21 E CB 0.160 29.887 29.700 0.045 0.000 0.795 21 E HN 0.236 8.602 8.360 0.011 0.000 0.492 22 R N -0.709 119.842 120.500 0.084 0.000 2.980 22 R HA -0.099 4.298 4.340 0.094 0.000 0.285 22 R C 0.259 176.665 176.300 0.177 0.000 1.072 22 R CA 0.638 56.802 56.100 0.106 0.000 1.203 22 R CB 0.625 30.973 30.300 0.081 0.000 1.163 22 R HN -0.680 7.594 8.270 0.056 0.029 0.545 23 G N -1.441 107.478 108.800 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 4.602 3.960 0.195 0.000 0.278 23 G C -1.949 173.184 174.900 0.389 0.000 1.371 23 G CA -0.451 44.830 45.100 0.302 0.000 1.009 23 G HN 0.317 8.701 8.290 0.157 0.000 0.523 24 F N -1.704 118.237 119.950 -0.016 0.000 2.713 24 F HA 0.242 4.626 4.527 -0.239 0.000 0.311 24 F C -1.973 173.774 175.800 -0.088 0.000 1.141 24 F CA -1.620 56.278 58.000 -0.170 0.000 0.939 24 F CB 0.950 39.822 39.000 -0.215 0.000 1.325 24 F HN -0.304 8.047 8.300 0.085 0.000 0.453 25 F N 0.315 120.240 119.950 -0.041 0.000 2.411 25 F HA 0.321 4.664 4.527 -0.307 0.000 0.352 25 F C -1.380 174.408 175.800 -0.020 0.000 1.123 25 F CA -1.595 56.316 58.000 -0.149 0.000 1.044 25 F CB 0.835 39.803 39.000 -0.055 0.000 1.135 25 F HN -0.264 7.198 8.300 -1.397 0.000 0.461 26 Y N 6.644 126.874 120.300 -0.117 0.000 2.342 26 Y HA 0.152 4.775 4.550 0.122 0.000 0.338 26 Y C -1.012 174.925 175.900 0.061 0.000 0.965 26 Y CA -0.692 57.422 58.100 0.023 0.000 1.159 26 Y CB 0.760 39.212 38.460 -0.013 0.000 1.157 26 Y HN 0.307 8.557 8.280 -0.051 0.000 0.486 27 T N 7.917 122.273 114.554 -0.331 0.000 2.991 27 T HA 0.371 4.665 4.350 -0.094 0.000 0.347 27 T C -1.692 172.796 174.700 -0.355 0.000 1.122 27 T CA -3.389 58.587 62.100 -0.208 0.000 1.062 27 T CB -0.111 68.719 68.868 -0.063 0.000 1.043 27 T HN 0.299 8.288 8.240 -0.417 0.000 0.491 28 P HA 0.056 4.306 4.420 -0.284 0.000 0.225 28 P C -1.424 175.840 177.300 -0.061 0.000 1.768 28 P CA -0.352 62.642 63.100 -0.177 0.000 0.943 28 P CB -1.642 30.089 31.700 0.050 0.000 1.936 29 K N 1.250 121.605 120.400 -0.075 0.000 2.956 29 K HA 0.161 4.472 4.320 -0.015 0.000 0.239 29 K C -0.928 175.652 176.600 -0.034 0.000 1.253 29 K CA 0.005 56.273 56.287 -0.032 0.000 0.963 29 K CB 0.641 33.129 32.500 -0.019 0.000 1.297 29 K HN -0.057 8.047 8.250 -0.118 0.076 0.566 30 T N 0.000 114.536 114.554 -0.030 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 -0.021 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