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_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 4.542 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 -0.256 119.587 119.914 -0.117 0.000 0.855 2 V HA -0.406 3.664 4.120 -0.084 0.000 0.100 2 V C -1.990 173.817 176.094 -0.477 0.000 0.982 2 V CA 0.946 63.126 62.300 -0.199 0.000 3.011 2 V CB -0.264 31.503 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 -1.735 116.801 118.700 -0.274 0.000 3.344 3 N HA 0.052 4.513 4.740 -0.465 0.000 0.296 3 N C 0.057 175.511 175.510 -0.094 0.000 1.571 3 N CA -0.680 52.213 53.050 -0.262 0.000 0.844 3 N CB 1.262 39.670 38.487 -0.131 0.000 1.718 3 N HN -0.134 8.167 8.380 -0.132 0.000 0.589 4 Q N 0.338 120.119 119.800 -0.032 0.000 2.197 4 Q HA -0.349 4.012 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 3.864 59.692 55.803 0.042 0.000 0.869 4 Q CB -0.114 28.663 28.738 0.064 0.000 0.906 4 Q HN 0.655 8.897 8.270 -0.046 0.000 0.426 5 H N -1.133 117.934 119.070 -0.005 0.000 2.492 5 H HA -0.237 4.336 4.556 0.028 0.000 0.296 5 H C 0.578 175.901 175.328 -0.007 0.000 1.095 5 H CA 2.569 58.620 56.048 0.005 0.000 1.281 5 H CB -0.189 29.568 29.762 -0.008 0.000 1.374 5 H HN 0.063 8.423 8.280 0.165 0.019 0.545 6 L N -4.080 117.145 121.223 0.004 0.000 2.685 6 L HA 0.081 4.356 4.340 -0.109 0.000 0.235 6 L C 0.718 177.603 176.870 0.024 0.000 1.070 6 L CA 0.560 55.385 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 -0.179 7.904 8.230 0.041 0.171 0.499 7 C N 0.960 120.281 119.300 0.035 0.000 2.453 7 C HA -0.266 4.277 4.460 0.138 0.000 0.277 7 C C 2.494 177.524 174.990 0.068 0.000 1.262 7 C CA 2.908 61.973 59.018 0.078 0.000 1.718 7 C CB -1.294 26.467 27.740 0.035 0.000 2.031 7 C HN 0.232 8.394 8.230 0.011 0.075 0.480 8 G N 0.033 108.867 108.800 0.056 0.000 2.432 8 G HA2 -0.413 3.639 3.960 0.153 0.000 0.219 8 G HA3 -0.413 3.683 3.960 0.227 0.000 0.219 8 G C 0.446 175.195 174.900 -0.253 0.000 1.135 8 G CA 2.345 47.478 45.100 0.055 0.000 0.767 8 G HN 0.085 8.414 8.290 0.065 0.000 0.550 9 S N 0.380 115.906 115.700 -0.290 0.000 2.440 9 S HA -0.340 3.863 4.470 -0.446 0.000 0.238 9 S C 1.530 175.783 174.600 -0.578 0.000 1.010 9 S CA 2.865 60.776 58.200 -0.482 0.000 0.972 9 S CB -0.159 62.706 63.200 -0.559 0.000 0.774 9 S HN 0.125 8.198 8.310 -0.203 0.115 0.501 10 H N -0.797 118.211 119.070 -0.103 0.000 2.654 10 H HA 0.239 4.913 4.556 -0.056 -0.152 0.264 10 H C 1.306 176.595 175.328 -0.065 0.000 0.954 10 H CA 1.071 57.080 56.048 -0.065 0.000 1.199 10 H CB 1.200 30.938 29.762 -0.040 0.000 1.446 10 H HN -0.423 7.612 8.280 -0.154 0.152 0.516 11 L N -0.682 120.543 121.223 0.004 0.000 2.141 11 L HA -0.204 4.155 4.340 0.031 0.000 0.209 11 L C 2.011 178.837 176.870 -0.073 0.000 1.094 11 L CA 2.859 57.704 54.840 0.007 0.000 0.763 11 L CB -0.306 41.810 42.059 0.094 0.000 0.908 11 L HN -0.841 7.250 8.230 -0.032 0.120 0.437 12 V N -4.143 115.658 119.914 -0.189 0.000 2.407 12 V HA -0.420 3.576 4.120 -0.207 0.000 0.248 12 V C 1.279 177.346 176.094 -0.044 0.000 1.055 12 V CA 3.901 66.098 62.300 -0.172 0.000 1.049 12 V CB -1.305 30.413 31.823 -0.175 0.000 0.662 12 V HN -0.374 7.633 8.190 -0.283 0.013 0.455 13 E N 1.277 121.498 120.200 0.034 0.000 2.070 13 E HA -0.425 4.227 4.350 0.502 0.000 0.197 13 E C 2.168 178.799 176.600 0.050 0.000 1.004 13 E CA 3.094 59.612 56.400 0.198 0.000 0.805 13 E CB -0.637 29.142 29.700 0.133 0.000 0.744 13 E HN -0.129 8.111 8.360 -0.031 0.101 0.451 14 A N -1.785 121.011 122.820 -0.040 0.000 2.014 14 A HA -0.148 4.088 4.320 -0.139 0.000 0.218 14 A C 2.010 179.480 177.584 -0.190 0.000 1.163 14 A CA 2.426 54.395 52.037 -0.113 0.000 0.652 14 A CB -0.622 18.334 19.000 -0.074 0.000 0.808 14 A HN -0.686 7.453 8.150 -0.018 0.000 0.449 15 L N -0.627 120.448 121.223 -0.247 0.000 1.955 15 L HA -0.439 3.702 4.340 -0.331 0.000 0.213 15 L C 1.831 178.395 176.870 -0.511 0.000 1.072 15 L CA 3.423 57.985 54.840 -0.463 0.000 0.755 15 L CB 0.081 41.632 42.059 -0.847 0.000 0.888 15 L HN -0.407 7.583 8.230 -0.195 0.123 0.432 16 Y N -3.650 116.173 120.300 -0.795 0.000 2.571 16 Y HA -0.263 4.032 4.550 -0.426 0.000 0.294 16 Y C 1.518 177.290 175.900 -0.212 0.000 1.141 16 Y CA 0.887 58.720 58.100 -0.445 0.000 1.308 16 Y CB -1.118 37.225 38.460 -0.195 0.000 1.002 16 Y HN -0.332 7.715 8.280 -0.389 0.000 0.551 17 L N -0.409 120.442 121.223 -0.621 0.000 2.109 17 L HA -0.289 3.624 4.340 -0.712 0.000 0.207 17 L C 1.440 178.128 176.870 -0.302 0.000 1.086 17 L CA 2.760 57.267 54.840 -0.556 0.000 0.760 17 L CB -0.029 41.781 42.059 -0.414 0.000 0.910 17 L HN -0.791 7.009 8.230 -0.442 0.165 0.437 18 V N -1.318 118.453 119.914 -0.239 0.000 2.488 18 V HA -0.321 3.717 4.120 -0.137 0.000 0.246 18 V C 1.682 177.699 176.094 -0.129 0.000 1.046 18 V CA 3.145 65.350 62.300 -0.158 0.000 1.053 18 V CB -0.221 31.519 31.823 -0.139 0.000 0.679 18 V HN -0.408 7.518 8.190 -0.263 0.105 0.458 19 C N -2.191 117.027 119.300 -0.137 0.000 2.448 19 C HA -0.103 4.328 4.460 -0.049 0.000 0.280 19 C C 0.851 175.815 174.990 -0.043 0.000 1.398 19 C CA 1.901 60.881 59.018 -0.064 0.000 1.774 19 C CB -1.283 26.443 27.740 -0.024 0.000 1.888 19 C HN -0.239 7.798 8.230 -0.190 0.080 0.519 20 G N 0.549 109.294 108.800 -0.092 0.000 2.557 20 G HA2 -0.459 3.423 3.960 -0.131 0.000 0.292 20 G HA3 -0.459 3.470 3.960 -0.052 0.000 0.292 20 G C -0.041 174.860 174.900 0.002 0.000 1.162 20 G CA 1.569 46.625 45.100 -0.074 0.000 0.964 20 G HN -0.061 7.994 8.290 -0.161 0.138 0.541 21 E N 3.340 123.557 120.200 0.028 0.000 2.299 21 E HA -0.038 4.366 4.350 0.090 0.000 0.193 21 E C 0.668 177.327 176.600 0.097 0.000 0.998 21 E CA 0.070 56.511 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 8.605 8.360 0.011 0.000 0.492 22 R N -0.707 119.843 120.500 0.084 0.000 2.980 22 R HA -0.098 4.298 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 0.634 56.797 56.100 0.106 0.000 1.203 22 R CB 0.627 30.975 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 -1.412 107.507 108.800 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 0.194 0.000 0.278 23 G C -1.948 173.185 174.900 0.388 0.000 1.371 23 G CA -0.453 44.828 45.100 0.302 0.000 1.009 23 G HN 0.318 8.702 8.290 0.157 0.000 0.523 24 F N -1.708 118.232 119.950 -0.016 0.000 2.713 24 F HA 0.242 4.624 4.527 -0.241 0.000 0.311 24 F C -1.973 173.773 175.800 -0.090 0.000 1.141 24 F CA -1.614 56.283 58.000 -0.171 0.000 0.939 24 F CB 0.954 39.825 39.000 -0.215 0.000 1.325 24 F HN -0.305 8.042 8.300 0.078 0.000 0.453 25 F N 0.319 120.246 119.950 -0.040 0.000 2.411 25 F HA 0.321 4.665 4.527 -0.306 0.000 0.352 25 F C -1.378 174.410 175.800 -0.019 0.000 1.123 25 F CA -1.597 56.315 58.000 -0.148 0.000 1.044 25 F CB 0.834 39.801 39.000 -0.054 0.000 1.135 25 F HN -0.264 7.196 8.300 -1.401 0.000 0.461 26 Y N 6.642 126.873 120.300 -0.114 0.000 2.342 26 Y HA 0.152 4.776 4.550 0.123 0.000 0.338 26 Y C -1.014 174.923 175.900 0.062 0.000 0.965 26 Y CA -0.692 57.422 58.100 0.024 0.000 1.159 26 Y CB 0.764 39.217 38.460 -0.011 0.000 1.157 26 Y HN 0.308 8.559 8.280 -0.048 0.000 0.486 27 T N 7.907 122.262 114.554 -0.332 0.000 2.991 27 T HA 0.371 4.665 4.350 -0.093 0.000 0.347 27 T C -1.685 172.802 174.700 -0.355 0.000 1.122 27 T CA -3.393 58.582 62.100 -0.208 0.000 1.062 27 T CB -0.110 68.720 68.868 -0.063 0.000 1.043 27 T HN 0.298 8.286 8.240 -0.420 0.000 0.491 28 P HA 0.059 4.310 4.420 -0.281 0.000 0.225 28 P C -1.426 175.838 177.300 -0.059 0.000 1.768 28 P CA -0.358 62.638 63.100 -0.175 0.000 0.943 28 P CB -1.634 30.098 31.700 0.054 0.000 1.936 29 K N 1.240 121.595 120.400 -0.074 0.000 2.987 29 K HA 0.161 4.472 4.320 -0.015 0.000 0.224 29 K C -0.915 175.665 176.600 -0.033 0.000 1.209 29 K CA 0.000 56.268 56.287 -0.032 0.000 0.971 29 K CB 0.638 33.127 32.500 -0.018 0.000 1.252 29 K HN -0.070 8.034 8.250 -0.117 0.076 0.580 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 -0.021 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