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_B 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 0.040 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 -0.249 119.593 119.914 -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 -0.480 0.000 0.982 2 V CA 0.942 63.121 62.300 -0.201 0.000 3.011 2 V CB -0.257 31.510 31.823 -0.094 0.000 0.429 2 V HN -0.226 8.010 8.190 0.077 0.000 0.116 3 N N -1.724 116.811 118.700 -0.274 0.000 3.344 3 N HA 0.053 4.513 4.740 -0.466 0.000 0.296 3 N C 0.068 175.521 175.510 -0.094 0.000 1.571 3 N CA -0.688 52.205 53.050 -0.262 0.000 0.844 3 N CB 1.276 39.684 38.487 -0.132 0.000 1.718 3 N HN -0.132 8.169 8.380 -0.132 0.000 0.589 4 Q N 0.347 120.127 119.800 -0.032 0.000 2.197 4 Q HA -0.350 4.011 4.340 0.035 0.000 0.207 4 Q C 1.516 177.565 176.000 0.082 0.000 0.984 4 Q CA 3.879 59.706 55.803 0.041 0.000 0.869 4 Q CB -0.114 28.662 28.738 0.063 0.000 0.906 4 Q HN 0.657 8.899 8.270 -0.046 0.000 0.426 5 H N -1.105 117.963 119.070 -0.005 0.000 2.492 5 H HA -0.239 4.334 4.556 0.028 0.000 0.296 5 H C 0.595 175.918 175.328 -0.007 0.000 1.095 5 H CA 2.589 58.639 56.048 0.005 0.000 1.281 5 H CB -0.186 29.571 29.762 -0.008 0.000 1.374 5 H HN 0.065 8.425 8.280 0.164 0.018 0.545 6 L N -4.094 117.131 121.223 0.004 0.000 2.685 6 L HA 0.082 4.356 4.340 -0.109 0.000 0.235 6 L C 0.714 177.598 176.870 0.023 0.000 1.070 6 L CA 0.557 55.382 54.840 -0.025 0.000 0.888 6 L CB 1.428 43.508 42.059 0.035 0.000 1.203 6 L HN -0.183 7.901 8.230 0.041 0.171 0.499 7 C N 0.942 120.263 119.300 0.035 0.000 2.453 7 C HA -0.266 4.276 4.460 0.138 0.000 0.277 7 C C 2.503 177.534 174.990 0.068 0.000 1.262 7 C CA 2.905 61.969 59.018 0.078 0.000 1.718 7 C CB -1.286 26.474 27.740 0.035 0.000 2.031 7 C HN 0.236 8.398 8.230 0.011 0.074 0.480 8 G N 0.040 108.874 108.800 0.057 0.000 2.432 8 G HA2 -0.412 3.641 3.960 0.156 0.000 0.219 8 G HA3 -0.412 3.686 3.960 0.230 0.000 0.219 8 G C 0.443 175.193 174.900 -0.250 0.000 1.135 8 G CA 2.338 47.473 45.100 0.058 0.000 0.767 8 G HN 0.099 8.428 8.290 0.065 0.000 0.550 9 S N 0.354 115.880 115.700 -0.289 0.000 2.440 9 S HA -0.337 3.866 4.470 -0.444 0.000 0.238 9 S C 1.498 175.752 174.600 -0.577 0.000 1.010 9 S CA 2.845 60.756 58.200 -0.481 0.000 0.972 9 S CB -0.168 62.696 63.200 -0.559 0.000 0.774 9 S HN 0.127 8.202 8.310 -0.203 0.113 0.501 10 H N -0.935 118.073 119.070 -0.103 0.000 2.654 10 H HA 0.246 4.919 4.556 -0.057 -0.152 0.264 10 H C 1.255 176.544 175.328 -0.065 0.000 0.954 10 H CA 1.045 57.054 56.048 -0.066 0.000 1.199 10 H CB 1.225 30.962 29.762 -0.040 0.000 1.446 10 H HN -0.435 7.598 8.280 -0.154 0.154 0.516 11 L N -0.697 120.528 121.223 0.003 0.000 2.141 11 L HA -0.202 4.156 4.340 0.031 0.000 0.209 11 L C 1.998 178.823 176.870 -0.075 0.000 1.094 11 L CA 2.860 57.704 54.840 0.006 0.000 0.763 11 L CB -0.300 41.815 42.059 0.093 0.000 0.908 11 L HN -0.832 7.259 8.230 -0.032 0.120 0.437 12 V N -4.136 115.663 119.914 -0.191 0.000 2.427 12 V HA -0.416 3.576 4.120 -0.213 0.000 0.248 12 V C 1.272 177.338 176.094 -0.047 0.000 1.051 12 V CA 3.916 66.111 62.300 -0.175 0.000 1.048 12 V CB -1.300 30.417 31.823 -0.178 0.000 0.666 12 V HN -0.379 7.627 8.190 -0.283 0.014 0.456 13 E N 1.300 121.520 120.200 0.032 0.000 2.070 13 E HA -0.424 4.223 4.350 0.495 0.000 0.197 13 E C 2.164 178.794 176.600 0.050 0.000 1.004 13 E CA 3.104 59.622 56.400 0.195 0.000 0.805 13 E CB -0.636 29.144 29.700 0.132 0.000 0.744 13 E HN -0.111 8.127 8.360 -0.031 0.103 0.451 14 A N -1.765 121.030 122.820 -0.041 0.000 2.014 14 A HA -0.150 4.087 4.320 -0.138 0.000 0.218 14 A C 2.010 179.480 177.584 -0.190 0.000 1.163 14 A CA 2.434 54.403 52.037 -0.114 0.000 0.652 14 A CB -0.621 18.334 19.000 -0.074 0.000 0.808 14 A HN -0.685 7.453 8.150 -0.019 0.000 0.449 15 L N -0.651 120.423 121.223 -0.248 0.000 1.955 15 L HA -0.440 3.701 4.340 -0.332 0.000 0.213 15 L C 1.841 178.404 176.870 -0.511 0.000 1.072 15 L CA 3.420 57.981 54.840 -0.464 0.000 0.755 15 L CB 0.081 41.631 42.059 -0.849 0.000 0.888 15 L HN -0.408 7.582 8.230 -0.196 0.122 0.432 16 Y N -3.648 116.177 120.300 -0.792 0.000 2.571 16 Y HA -0.262 4.034 4.550 -0.423 0.000 0.294 16 Y C 1.521 177.294 175.900 -0.211 0.000 1.141 16 Y CA 0.897 58.732 58.100 -0.442 0.000 1.308 16 Y CB -1.107 37.238 38.460 -0.192 0.000 1.002 16 Y HN -0.333 7.714 8.280 -0.388 0.000 0.551 17 L N -0.427 120.421 121.223 -0.625 0.000 2.109 17 L HA -0.286 3.624 4.340 -0.716 0.000 0.207 17 L C 1.430 178.118 176.870 -0.304 0.000 1.086 17 L CA 2.754 57.258 54.840 -0.559 0.000 0.760 17 L CB -0.033 41.777 42.059 -0.414 0.000 0.910 17 L HN -0.789 7.012 8.230 -0.443 0.163 0.437 18 V N -1.328 118.442 119.914 -0.240 0.000 2.488 18 V HA -0.315 3.723 4.120 -0.137 0.000 0.246 18 V C 1.667 177.683 176.094 -0.129 0.000 1.046 18 V CA 3.113 65.318 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 -0.419 7.505 8.190 -0.265 0.108 0.458 19 C N -2.163 117.054 119.300 -0.138 0.000 2.448 19 C HA -0.102 4.329 4.460 -0.049 0.000 0.280 19 C C 0.847 175.811 174.990 -0.043 0.000 1.398 19 C CA 1.903 60.883 59.018 -0.064 0.000 1.774 19 C CB -1.262 26.464 27.740 -0.023 0.000 1.888 19 C HN -0.247 7.788 8.230 -0.190 0.080 0.519 20 G N 0.530 109.274 108.800 -0.093 0.000 2.557 20 G HA2 -0.456 3.426 3.960 -0.131 0.000 0.292 20 G HA3 -0.456 3.473 3.960 -0.052 0.000 0.292 20 G C -0.058 174.843 174.900 0.001 0.000 1.162 20 G CA 1.537 46.592 45.100 -0.075 0.000 0.964 20 G HN -0.059 7.997 8.290 -0.162 0.136 0.541 21 E N 3.337 123.553 120.200 0.027 0.000 2.299 21 E HA -0.041 4.363 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 0.077 56.518 56.400 0.068 0.000 0.851 21 E CB 0.153 29.880 29.700 0.045 0.000 0.795 21 E HN 0.241 8.608 8.360 0.010 0.000 0.492 22 R N -0.718 119.832 120.500 0.084 0.000 2.980 22 R HA -0.098 4.299 4.340 0.094 0.000 0.285 22 R C 0.256 176.662 176.300 0.178 0.000 1.072 22 R CA 0.627 56.791 56.100 0.106 0.000 1.203 22 R CB 0.629 30.977 30.300 0.081 0.000 1.163 22 R HN -0.690 7.584 8.270 0.056 0.030 0.545 23 G N -1.429 107.490 108.800 0.198 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 -1.949 173.183 174.900 0.388 0.000 1.371 23 G CA -0.453 44.828 45.100 0.302 0.000 1.009 23 G HN 0.317 8.701 8.290 0.157 0.000 0.523 24 F N -1.714 118.226 119.950 -0.016 0.000 2.713 24 F HA 0.241 4.622 4.527 -0.242 0.000 0.311 24 F C -1.973 173.773 175.800 -0.089 0.000 1.141 24 F CA -1.608 56.289 58.000 -0.171 0.000 0.939 24 F CB 0.949 39.821 39.000 -0.215 0.000 1.325 24 F HN -0.304 8.042 8.300 0.077 0.000 0.453 25 F N 0.321 120.247 119.950 -0.040 0.000 2.411 25 F HA 0.322 4.666 4.527 -0.306 0.000 0.352 25 F C -1.383 174.407 175.800 -0.017 0.000 1.123 25 F CA -1.595 56.316 58.000 -0.147 0.000 1.044 25 F CB 0.835 39.803 39.000 -0.054 0.000 1.135 25 F HN -0.263 7.197 8.300 -1.399 0.000 0.461 26 Y N 6.638 126.870 120.300 -0.113 0.000 2.342 26 Y HA 0.152 4.776 4.550 0.123 0.000 0.338 26 Y C -1.010 174.927 175.900 0.062 0.000 0.965 26 Y CA -0.690 57.425 58.100 0.025 0.000 1.159 26 Y CB 0.766 39.220 38.460 -0.010 0.000 1.157 26 Y HN 0.308 8.560 8.280 -0.047 0.000 0.486 27 T N 7.909 122.265 114.554 -0.329 0.000 2.991 27 T HA 0.371 4.665 4.350 -0.094 0.000 0.347 27 T C -1.689 172.798 174.700 -0.355 0.000 1.122 27 T CA -3.391 58.585 62.100 -0.207 0.000 1.062 27 T CB -0.119 68.712 68.868 -0.063 0.000 1.043 27 T HN 0.301 8.292 8.240 -0.416 0.000 0.491 28 P HA 0.056 4.304 4.420 -0.285 0.000 0.225 28 P C -1.425 175.838 177.300 -0.061 0.000 1.768 28 P CA -0.352 62.641 63.100 -0.179 0.000 0.943 28 P CB -1.639 30.090 31.700 0.048 0.000 1.936 29 K N 1.246 121.601 120.400 -0.076 0.000 2.987 29 K HA 0.161 4.471 4.320 -0.016 0.000 0.224 29 K C -0.929 175.651 176.600 -0.034 0.000 1.209 29 K CA 0.002 56.269 56.287 -0.032 0.000 0.971 29 K CB 0.643 33.132 32.500 -0.019 0.000 1.252 29 K HN -0.050 8.053 8.250 -0.118 0.076 0.580 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