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_J 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 -0.244 119.598 119.914 -0.121 0.000 0.855 2 V HA -0.404 3.664 4.120 -0.087 0.000 0.100 2 V C -2.003 173.802 176.094 -0.481 0.000 0.982 2 V CA 0.933 63.111 62.300 -0.202 0.000 3.011 2 V CB -0.257 31.509 31.823 -0.094 0.000 0.429 2 V HN -0.226 8.010 8.190 0.076 0.000 0.116 3 N N -1.713 116.823 118.700 -0.274 0.000 3.344 3 N HA 0.054 4.516 4.740 -0.465 0.000 0.296 3 N C 0.062 175.516 175.510 -0.094 0.000 1.571 3 N CA -0.689 52.205 53.050 -0.261 0.000 0.844 3 N CB 1.288 39.696 38.487 -0.132 0.000 1.718 3 N HN -0.132 8.169 8.380 -0.131 0.000 0.589 4 Q N 0.337 120.117 119.800 -0.032 0.000 2.197 4 Q HA -0.348 4.013 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 3.858 59.686 55.803 0.042 0.000 0.869 4 Q CB -0.115 28.661 28.738 0.064 0.000 0.906 4 Q HN 0.656 8.899 8.270 -0.046 0.000 0.426 5 H N -1.150 117.917 119.070 -0.005 0.000 2.492 5 H HA -0.236 4.337 4.556 0.028 0.000 0.296 5 H C 0.568 175.892 175.328 -0.007 0.000 1.095 5 H CA 2.562 58.613 56.048 0.005 0.000 1.281 5 H CB -0.190 29.567 29.762 -0.008 0.000 1.374 5 H HN 0.062 8.421 8.280 0.164 0.019 0.545 6 L N -4.091 117.134 121.223 0.004 0.000 2.685 6 L HA 0.084 4.359 4.340 -0.108 0.000 0.235 6 L C 0.703 177.588 176.870 0.024 0.000 1.070 6 L CA 0.550 55.375 54.840 -0.024 0.000 0.888 6 L CB 1.444 43.524 42.059 0.035 0.000 1.203 6 L HN -0.174 7.908 8.230 0.041 0.173 0.499 7 C N 0.951 120.273 119.300 0.036 0.000 2.453 7 C HA -0.267 4.276 4.460 0.138 0.000 0.277 7 C C 2.497 177.528 174.990 0.069 0.000 1.262 7 C CA 2.903 61.968 59.018 0.078 0.000 1.718 7 C CB -1.281 26.480 27.740 0.035 0.000 2.031 7 C HN 0.229 8.391 8.230 0.011 0.074 0.480 8 G N 0.043 108.877 108.800 0.057 0.000 2.432 8 G HA2 -0.412 3.639 3.960 0.153 0.000 0.219 8 G HA3 -0.412 3.684 3.960 0.227 0.000 0.219 8 G C 0.442 175.191 174.900 -0.252 0.000 1.135 8 G CA 2.341 47.475 45.100 0.055 0.000 0.767 8 G HN 0.075 8.404 8.290 0.065 0.000 0.550 9 S N 0.374 115.900 115.700 -0.290 0.000 2.440 9 S HA -0.341 3.862 4.470 -0.445 0.000 0.238 9 S C 1.520 175.771 174.600 -0.581 0.000 1.010 9 S CA 2.861 60.771 58.200 -0.482 0.000 0.972 9 S CB -0.168 62.696 63.200 -0.560 0.000 0.774 9 S HN 0.137 8.212 8.310 -0.203 0.113 0.501 10 H N -0.917 118.092 119.070 -0.103 0.000 2.654 10 H HA 0.246 4.923 4.556 -0.056 -0.155 0.264 10 H C 1.256 176.545 175.328 -0.065 0.000 0.954 10 H CA 1.029 57.038 56.048 -0.065 0.000 1.199 10 H CB 1.209 30.947 29.762 -0.040 0.000 1.446 10 H HN -0.439 7.596 8.280 -0.152 0.153 0.516 11 L N -0.681 120.544 121.223 0.003 0.000 2.156 11 L HA -0.202 4.156 4.340 0.031 0.000 0.208 11 L C 1.997 178.822 176.870 -0.074 0.000 1.095 11 L CA 2.861 57.705 54.840 0.007 0.000 0.770 11 L CB -0.299 41.816 42.059 0.093 0.000 0.914 11 L HN -0.830 7.260 8.230 -0.032 0.121 0.439 12 V N -4.112 115.687 119.914 -0.190 0.000 2.427 12 V HA -0.418 3.577 4.120 -0.209 0.000 0.248 12 V C 1.272 177.340 176.094 -0.044 0.000 1.051 12 V CA 3.923 66.120 62.300 -0.173 0.000 1.048 12 V CB -1.301 30.417 31.823 -0.176 0.000 0.666 12 V HN -0.358 7.648 8.190 -0.284 0.013 0.456 13 E N 1.261 121.482 120.200 0.034 0.000 2.070 13 E HA -0.424 4.229 4.350 0.505 0.000 0.197 13 E C 2.169 178.799 176.600 0.050 0.000 1.004 13 E CA 3.094 59.613 56.400 0.199 0.000 0.805 13 E CB -0.638 29.142 29.700 0.133 0.000 0.744 13 E HN -0.116 8.124 8.360 -0.031 0.101 0.451 14 A N -1.778 121.018 122.820 -0.040 0.000 2.014 14 A HA -0.146 4.090 4.320 -0.140 0.000 0.218 14 A C 1.992 179.461 177.584 -0.191 0.000 1.163 14 A CA 2.420 54.388 52.037 -0.114 0.000 0.652 14 A CB -0.613 18.342 19.000 -0.074 0.000 0.808 14 A HN -0.688 7.450 8.150 -0.019 0.000 0.449 15 L N -0.628 120.446 121.223 -0.248 0.000 1.955 15 L HA -0.442 3.699 4.340 -0.332 0.000 0.213 15 L C 1.844 178.408 176.870 -0.511 0.000 1.072 15 L CA 3.436 57.997 54.840 -0.464 0.000 0.755 15 L CB 0.072 41.621 42.059 -0.851 0.000 0.888 15 L HN -0.401 7.590 8.230 -0.196 0.122 0.432 16 Y N -3.672 116.153 120.300 -0.792 0.000 2.571 16 Y HA -0.264 4.032 4.550 -0.423 0.000 0.294 16 Y C 1.527 177.300 175.900 -0.211 0.000 1.141 16 Y CA 0.906 58.740 58.100 -0.442 0.000 1.308 16 Y CB -1.111 37.233 38.460 -0.192 0.000 1.002 16 Y HN -0.331 7.717 8.280 -0.387 0.000 0.551 17 L N -0.450 120.394 121.223 -0.631 0.000 2.109 17 L HA -0.287 3.622 4.340 -0.717 0.000 0.207 17 L C 1.436 178.123 176.870 -0.305 0.000 1.086 17 L CA 2.749 57.252 54.840 -0.562 0.000 0.760 17 L CB -0.040 41.767 42.059 -0.419 0.000 0.910 17 L HN -0.794 7.003 8.230 -0.451 0.163 0.437 18 V N -1.301 118.468 119.914 -0.241 0.000 2.488 18 V HA -0.316 3.722 4.120 -0.138 0.000 0.246 18 V C 1.672 177.689 176.094 -0.129 0.000 1.046 18 V CA 3.127 65.332 62.300 -0.159 0.000 1.053 18 V CB -0.207 31.532 31.823 -0.140 0.000 0.679 18 V HN -0.412 7.510 8.190 -0.266 0.108 0.458 19 C N -2.169 117.048 119.300 -0.138 0.000 2.448 19 C HA -0.105 4.326 4.460 -0.049 0.000 0.280 19 C C 0.859 175.823 174.990 -0.043 0.000 1.398 19 C CA 1.915 60.895 59.018 -0.064 0.000 1.774 19 C CB -1.293 26.432 27.740 -0.024 0.000 1.888 19 C HN -0.236 7.801 8.230 -0.190 0.079 0.519 20 G N 0.564 109.308 108.800 -0.093 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 -0.044 174.857 174.900 0.002 0.000 1.162 20 G CA 1.568 46.624 45.100 -0.074 0.000 0.964 20 G HN -0.044 8.011 8.290 -0.163 0.138 0.541 21 E N 3.336 123.552 120.200 0.028 0.000 2.299 21 E HA -0.037 4.367 4.350 0.091 0.000 0.193 21 E C 0.668 177.326 176.600 0.097 0.000 0.998 21 E CA 0.068 56.508 56.400 0.068 0.000 0.851 21 E CB 0.158 29.886 29.700 0.045 0.000 0.795 21 E HN 0.237 8.603 8.360 0.011 0.000 0.492 22 R N -0.709 119.841 120.500 0.084 0.000 2.980 22 R HA -0.099 4.297 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 0.636 56.799 56.100 0.106 0.000 1.203 22 R CB 0.625 30.973 30.300 0.080 0.000 1.163 22 R HN -0.685 7.589 8.270 0.056 0.029 0.545 23 G N -1.432 107.487 108.800 0.197 0.000 3.042 23 G HA2 0.525 4.742 3.960 0.429 0.000 0.278 23 G HA3 0.525 4.601 3.960 0.194 0.000 0.278 23 G C -1.949 173.184 174.900 0.388 0.000 1.371 23 G CA -0.453 44.828 45.100 0.301 0.000 1.009 23 G HN 0.318 8.702 8.290 0.156 0.000 0.523 24 F N -1.721 118.219 119.950 -0.016 0.000 2.713 24 F HA 0.241 4.622 4.527 -0.243 0.000 0.311 24 F C -1.977 173.769 175.800 -0.089 0.000 1.141 24 F CA -1.604 56.293 58.000 -0.171 0.000 0.939 24 F CB 0.945 39.816 39.000 -0.215 0.000 1.325 24 F HN -0.304 8.043 8.300 0.079 0.000 0.453 25 F N 0.325 120.251 119.950 -0.039 0.000 2.411 25 F HA 0.322 4.665 4.527 -0.306 0.000 0.352 25 F C -1.380 174.409 175.800 -0.019 0.000 1.123 25 F CA -1.599 56.312 58.000 -0.148 0.000 1.044 25 F CB 0.837 39.805 39.000 -0.054 0.000 1.135 25 F HN -0.264 7.200 8.300 -1.393 0.000 0.461 26 Y N 6.647 126.878 120.300 -0.115 0.000 2.342 26 Y HA 0.152 4.776 4.550 0.124 0.000 0.338 26 Y C -1.016 174.921 175.900 0.061 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 -0.012 0.000 1.157 26 Y HN 0.308 8.559 8.280 -0.048 0.000 0.486 27 T N 7.911 122.267 114.554 -0.330 0.000 2.991 27 T HA 0.371 4.665 4.350 -0.094 0.000 0.347 27 T C -1.693 172.794 174.700 -0.355 0.000 1.122 27 T CA -3.392 58.584 62.100 -0.208 0.000 1.062 27 T CB -0.113 68.716 68.868 -0.064 0.000 1.043 27 T HN 0.297 8.288 8.240 -0.416 0.000 0.491 28 P HA 0.057 4.307 4.420 -0.284 0.000 0.225 28 P C -1.423 175.841 177.300 -0.061 0.000 1.768 28 P CA -0.352 62.641 63.100 -0.178 0.000 0.943 28 P CB -1.638 30.092 31.700 0.050 0.000 1.936 29 K N 1.263 121.618 120.400 -0.075 0.000 2.956 29 K HA 0.160 4.471 4.320 -0.015 0.000 0.239 29 K C -0.923 175.657 176.600 -0.034 0.000 1.253 29 K CA 0.008 56.276 56.287 -0.032 0.000 0.963 29 K CB 0.636 33.125 32.500 -0.019 0.000 1.297 29 K HN -0.063 8.042 8.250 -0.117 0.075 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