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 4aiy_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 4.544 4.527 0.028 0.000 0.279 1 F C 0.000 175.821 175.800 0.035 0.000 0.967 1 F CA 0.000 58.014 58.000 0.024 0.000 1.383 1 F CB 0.000 39.010 39.000 0.017 0.000 1.145 2 V N 0.315 120.362 119.914 0.221 0.000 2.719 2 V HA -0.214 4.022 4.120 0.194 0.000 0.252 2 V C 0.602 176.717 176.094 0.035 0.000 1.065 2 V CA 1.532 63.917 62.300 0.143 0.000 1.086 2 V CB -0.111 31.789 31.823 0.127 0.000 0.700 2 V HN -0.070 8.262 8.190 0.237 0.000 0.467 3 N N 0.112 118.816 118.700 0.007 0.000 2.094 3 N HA -0.325 4.410 4.740 -0.008 0.000 0.191 3 N C 2.059 177.539 175.510 -0.049 0.000 1.023 3 N CA 3.089 56.129 53.050 -0.018 0.000 0.857 3 N CB -0.542 37.936 38.487 -0.014 0.000 1.013 3 N HN 0.156 8.531 8.380 0.029 0.022 0.426 4 Q N 0.078 119.814 119.800 -0.106 0.000 2.002 4 Q HA -0.362 3.932 4.340 -0.078 0.000 0.204 4 Q C 2.404 178.371 176.000 -0.055 0.000 0.988 4 Q CA 3.736 59.469 55.803 -0.116 0.000 0.843 4 Q CB -0.093 28.495 28.738 -0.250 0.000 0.908 4 Q HN -0.133 8.039 8.270 -0.156 0.004 0.420 5 H N -1.746 117.244 119.070 -0.133 0.000 2.543 5 H HA -0.218 4.323 4.556 -0.026 0.000 0.286 5 H C 0.410 175.697 175.328 -0.069 0.000 1.037 5 H CA 2.317 58.328 56.048 -0.061 0.000 1.250 5 H CB -0.024 29.721 29.762 -0.028 0.000 1.373 5 H HN -0.143 8.118 8.280 -0.032 0.000 0.580 6 L N -4.277 116.970 121.223 0.039 0.000 2.347 6 L HA 0.068 4.390 4.340 -0.031 0.000 0.196 6 L C 2.011 178.759 176.870 -0.203 0.000 1.072 6 L CA 1.329 56.135 54.840 -0.056 0.000 0.817 6 L CB 0.887 42.924 42.059 -0.037 0.000 1.029 6 L HN -0.820 7.234 8.230 0.024 0.190 0.478 7 C N -1.024 118.189 119.300 -0.145 0.000 2.422 7 C HA -0.171 4.134 4.460 -0.257 0.000 0.279 7 C C 2.618 177.533 174.990 -0.124 0.000 1.305 7 C CA 1.901 60.828 59.018 -0.152 0.000 1.757 7 C CB -1.860 25.852 27.740 -0.046 0.000 1.962 7 C HN 0.883 8.942 8.230 -0.084 0.121 0.499 8 G N 0.539 109.295 108.800 -0.074 0.000 2.485 8 G HA2 -0.418 3.614 3.960 0.120 0.000 0.221 8 G HA3 -0.418 3.593 3.960 0.085 0.000 0.221 8 G C 0.671 175.428 174.900 -0.240 0.000 1.115 8 G CA 2.055 47.148 45.100 -0.012 0.000 0.751 8 G HN 0.216 8.453 8.290 -0.066 0.014 0.567 9 S N 0.646 116.186 115.700 -0.268 0.000 2.423 9 S HA -0.238 4.052 4.470 -0.300 0.000 0.231 9 S C 1.932 176.473 174.600 -0.099 0.000 1.014 9 S CA 2.857 60.901 58.200 -0.259 0.000 0.965 9 S CB 0.154 63.202 63.200 -0.253 0.000 0.785 9 S HN -0.510 7.487 8.310 -0.259 0.157 0.495 10 H N 0.924 119.920 119.070 -0.123 0.000 2.497 10 H HA 0.042 4.538 4.556 -0.101 0.000 0.282 10 H C 1.983 177.244 175.328 -0.111 0.000 1.003 10 H CA 0.710 56.699 56.048 -0.097 0.000 1.307 10 H CB -0.037 29.694 29.762 -0.052 0.000 1.437 10 H HN -0.100 7.899 8.280 -0.224 0.147 0.544 11 L N -1.354 119.877 121.223 0.012 0.000 2.046 11 L HA -0.305 4.041 4.340 0.011 0.000 0.208 11 L C 1.944 178.734 176.870 -0.134 0.000 1.077 11 L CA 3.296 58.130 54.840 -0.010 0.000 0.747 11 L CB -0.645 41.476 42.059 0.103 0.000 0.896 11 L HN -0.273 7.853 8.230 -0.011 0.097 0.432 12 V N -4.410 115.342 119.914 -0.270 0.000 2.407 12 V HA -0.425 3.365 4.120 -0.549 0.000 0.248 12 V C 1.586 177.407 176.094 -0.455 0.000 1.055 12 V CA 3.472 65.512 62.300 -0.434 0.000 1.049 12 V CB -1.491 30.099 31.823 -0.388 0.000 0.662 12 V HN -0.541 7.464 8.190 -0.301 0.004 0.455 13 E N 0.600 120.640 120.200 -0.266 0.000 2.085 13 E HA -0.410 3.803 4.350 -0.228 0.000 0.194 13 E C 2.195 178.884 176.600 0.148 0.000 0.994 13 E CA 3.303 59.666 56.400 -0.061 0.000 0.801 13 E CB -0.465 29.239 29.700 0.006 0.000 0.743 13 E HN -0.582 7.559 8.360 -0.188 0.106 0.453 14 A N -1.133 121.680 122.820 -0.011 0.000 1.929 14 A HA -0.155 4.163 4.320 -0.002 0.000 0.216 14 A C 2.020 179.549 177.584 -0.091 0.000 1.176 14 A CA 2.720 54.740 52.037 -0.028 0.000 0.628 14 A CB -0.571 18.400 19.000 -0.047 0.000 0.816 14 A HN -0.581 7.531 8.150 -0.058 0.003 0.444 15 L N -0.665 120.412 121.223 -0.243 0.000 1.943 15 L HA -0.440 3.711 4.340 -0.316 0.000 0.215 15 L C 1.788 178.415 176.870 -0.405 0.000 1.074 15 L CA 3.452 58.008 54.840 -0.474 0.000 0.759 15 L CB -0.159 41.291 42.059 -1.016 0.000 0.888 15 L HN 0.124 8.119 8.230 -0.264 0.076 0.433 16 Y N -3.857 115.969 120.300 -0.791 0.000 2.574 16 Y HA -0.152 4.243 4.550 -0.260 0.000 0.294 16 Y C 1.690 177.485 175.900 -0.175 0.000 1.142 16 Y CA -0.919 56.970 58.100 -0.352 0.000 1.314 16 Y CB -1.423 36.984 38.460 -0.088 0.000 0.991 16 Y HN -0.191 7.727 8.280 -0.604 0.000 0.555 17 L N 0.052 121.203 121.223 -0.120 0.000 2.127 17 L HA -0.222 3.822 4.340 -0.494 0.000 0.203 17 L C 1.450 178.220 176.870 -0.167 0.000 1.080 17 L CA 2.838 57.510 54.840 -0.280 0.000 0.768 17 L CB 0.060 42.033 42.059 -0.145 0.000 0.924 17 L HN -0.824 7.295 8.230 0.125 0.185 0.444 18 V N -0.849 118.995 119.914 -0.116 0.000 2.358 18 V HA -0.406 3.666 4.120 -0.081 0.000 0.246 18 V C 2.124 178.172 176.094 -0.077 0.000 1.047 18 V CA 3.783 66.029 62.300 -0.089 0.000 1.035 18 V CB -0.183 31.591 31.823 -0.082 0.000 0.658 18 V HN 0.068 8.088 8.190 -0.108 0.105 0.452 19 C N -2.725 116.529 119.300 -0.077 0.000 2.432 19 C HA -0.172 4.277 4.460 -0.018 0.000 0.280 19 C C 1.084 176.054 174.990 -0.032 0.000 1.353 19 C CA 2.450 61.451 59.018 -0.028 0.000 1.766 19 C CB -1.591 26.164 27.740 0.025 0.000 1.924 19 C HN 0.309 8.476 8.230 -0.105 0.000 0.509 20 G N 0.516 109.264 108.800 -0.087 0.000 2.846 20 G HA2 -0.481 3.376 3.960 -0.171 0.000 0.317 20 G HA3 -0.481 3.433 3.960 -0.076 0.000 0.317 20 G C 0.048 174.909 174.900 -0.066 0.000 1.210 20 G CA 1.936 46.973 45.100 -0.106 0.000 0.972 20 G HN -0.224 7.763 8.290 -0.126 0.228 0.567 21 E N 3.077 123.265 120.200 -0.020 0.000 2.364 21 E HA 0.059 4.417 4.350 0.013 0.000 0.196 21 E C 1.028 177.663 176.600 0.058 0.000 0.990 21 E CA 0.008 56.417 56.400 0.015 0.000 0.886 21 E CB 0.569 30.274 29.700 0.008 0.000 0.866 21 E HN -0.052 8.297 8.360 -0.019 0.000 0.493 22 R N 0.349 120.885 120.500 0.060 0.000 2.784 22 R HA -0.046 4.342 4.340 0.081 0.000 0.266 22 R C 0.617 177.016 176.300 0.164 0.000 1.044 22 R CA 0.287 56.442 56.100 0.092 0.000 1.151 22 R CB 0.209 30.554 30.300 0.076 0.000 1.037 22 R HN -0.531 7.761 8.270 0.035 0.000 0.478 23 G N -1.001 107.903 108.800 0.173 0.000 2.557 23 G HA2 0.324 4.486 3.960 0.338 0.000 0.302 23 G HA3 0.324 4.362 3.960 0.131 0.000 0.302 23 G C -1.717 173.368 174.900 0.309 0.000 1.311 23 G CA -1.071 44.169 45.100 0.233 0.000 1.030 23 G HN -0.184 8.187 8.290 0.134 0.000 0.509 24 F N -1.699 118.253 119.950 0.003 0.000 2.665 24 F HA 0.224 4.597 4.527 -0.255 0.000 0.308 24 F C -1.915 173.830 175.800 -0.093 0.000 1.112 24 F CA -1.490 56.415 58.000 -0.159 0.000 0.972 24 F CB 1.194 40.086 39.000 -0.181 0.000 1.295 24 F HN -0.318 7.865 8.300 -0.194 0.000 0.440 25 F N 1.608 121.582 119.950 0.040 0.000 2.391 25 F HA 0.296 4.703 4.527 -0.200 0.000 0.359 25 F C -1.264 174.591 175.800 0.092 0.000 1.122 25 F CA -1.633 56.335 58.000 -0.053 0.000 1.120 25 F CB 0.387 39.376 39.000 -0.017 0.000 1.142 25 F HN -0.226 7.296 8.300 -1.296 0.000 0.483 26 Y N 7.551 127.857 120.300 0.009 0.000 2.369 26 Y HA 0.145 4.787 4.550 0.154 0.000 0.337 26 Y C -1.075 174.877 175.900 0.086 0.000 0.961 26 Y CA -0.573 57.586 58.100 0.098 0.000 1.186 26 Y CB 0.962 39.487 38.460 0.109 0.000 1.139 26 Y HN 0.223 8.547 8.280 0.072 0.000 0.494 27 T N 8.659 123.037 114.554 -0.292 0.000 2.912 27 T HA 0.407 4.715 4.350 -0.070 0.000 0.326 27 T C -1.902 172.581 174.700 -0.361 0.000 1.080 27 T CA -2.696 59.291 62.100 -0.188 0.000 1.000 27 T CB 0.760 69.599 68.868 -0.048 0.000 1.008 27 T HN 0.108 8.123 8.240 -0.375 0.000 0.473 28 P HA -0.037 4.166 4.420 -0.363 0.000 0.231 28 P C -0.559 176.672 177.300 -0.116 0.000 1.168 28 P CA 0.018 62.976 63.100 -0.237 0.000 0.779 28 P CB 0.592 32.268 31.700 -0.040 0.000 0.844 29 K N 0.101 120.460 120.400 -0.069 0.000 2.199 29 K HA -0.091 4.222 4.320 -0.011 0.000 0.226 29 K C -0.472 176.104 176.600 -0.040 0.000 1.237 29 K CA -0.174 56.096 56.287 -0.029 0.000 1.170 29 K CB -1.556 30.942 32.500 -0.004 0.000 1.418 29 K HN -0.197 7.972 8.250 -0.066 0.041 0.255 30 T N 0.000 114.523 114.554 -0.051 0.000 3.816 30 T HA 0.000 4.321 4.350 -0.048 0.000 0.228 30 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 30 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 30 T HN 0.000 8.168 8.240 -0.060 0.036 0.658