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 3fq9_1_D 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 4.512 4.527 -0.025 0.000 0.279 1 F C 0.000 175.784 175.800 -0.027 0.000 0.967 1 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 1 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 2 V N -0.131 119.884 119.914 0.168 0.000 3.159 2 V HA 0.357 4.514 4.120 0.062 0.000 0.308 2 V C -1.724 174.389 176.094 0.032 0.000 1.190 2 V CA -1.091 61.250 62.300 0.069 0.000 1.037 2 V CB 2.010 33.852 31.823 0.030 0.000 1.060 2 V HN -0.011 8.296 8.190 0.195 0.000 0.437 3 N N 2.888 121.584 118.700 -0.007 0.000 2.529 3 N HA 0.188 4.901 4.740 -0.045 0.000 0.278 3 N C -1.111 174.351 175.510 -0.081 0.000 1.146 3 N CA 0.137 53.157 53.050 -0.049 0.000 0.980 3 N CB 0.258 38.706 38.487 -0.066 0.000 1.124 3 N HN 0.129 8.505 8.380 -0.006 0.000 0.458 4 Q N 0.612 120.345 119.800 -0.112 0.000 2.590 4 Q HA 0.120 4.362 4.340 -0.164 0.000 0.295 4 Q C -1.594 174.301 176.000 -0.175 0.000 0.973 4 Q CA -0.763 54.962 55.803 -0.130 0.000 0.768 4 Q CB 1.737 30.448 28.738 -0.045 0.000 1.479 4 Q HN 0.189 8.397 8.270 -0.103 0.000 0.419 5 H N 0.081 119.142 119.070 -0.016 0.000 2.620 5 H HA 0.327 4.881 4.556 -0.004 0.000 0.313 5 H C -0.868 174.452 175.328 -0.014 0.000 1.075 5 H CA -0.093 55.948 56.048 -0.011 0.000 1.397 5 H CB 0.608 30.363 29.762 -0.011 0.000 1.446 5 H HN 0.186 8.479 8.280 0.021 0.000 0.493 6 L N 4.555 125.846 121.223 0.113 0.000 2.404 6 L HA 0.233 4.622 4.340 0.082 0.000 0.272 6 L C -1.431 175.501 176.870 0.104 0.000 0.980 6 L CA -0.581 54.308 54.840 0.083 0.000 0.836 6 L CB 0.961 43.039 42.059 0.033 0.000 1.238 6 L HN 0.189 8.489 8.230 0.116 0.000 0.408 7 C N 1.661 121.041 119.300 0.133 0.000 2.707 7 C HA 0.287 4.812 4.460 0.109 0.000 0.313 7 C C -0.135 174.912 174.990 0.094 0.000 1.209 7 C CA -0.976 58.114 59.018 0.119 0.000 1.635 7 C CB 3.064 30.869 27.740 0.110 0.000 2.206 7 C HN 0.484 8.816 8.230 0.169 0.000 0.485 8 G N 2.281 111.113 108.800 0.055 0.000 2.634 8 G HA2 -0.479 3.492 3.960 0.018 0.000 0.309 8 G HA3 -0.479 3.468 3.960 -0.021 0.000 0.309 8 G C 0.387 175.185 174.900 -0.171 0.000 1.265 8 G CA 1.695 46.779 45.100 -0.026 0.000 0.998 8 G HN 0.374 8.723 8.290 0.098 0.000 0.551 9 S N 2.907 118.464 115.700 -0.238 0.000 2.442 9 S HA -0.298 4.005 4.470 -0.278 0.000 0.236 9 S C 2.194 176.607 174.600 -0.311 0.000 1.007 9 S CA 2.684 60.700 58.200 -0.307 0.000 0.965 9 S CB -0.180 62.829 63.200 -0.319 0.000 0.773 9 S HN 0.226 8.408 8.310 -0.212 0.000 0.504 10 H N 1.933 120.955 119.070 -0.080 0.000 2.423 10 H HA -0.098 4.423 4.556 -0.058 0.000 0.297 10 H C 2.111 177.383 175.328 -0.093 0.000 1.075 10 H CA 2.804 58.813 56.048 -0.065 0.000 1.342 10 H CB -0.191 29.551 29.762 -0.033 0.000 1.395 10 H HN -0.246 7.797 8.280 -0.343 0.031 0.530 11 L N 0.221 121.432 121.223 -0.020 0.000 2.056 11 L HA -0.160 4.152 4.340 -0.047 0.000 0.207 11 L C 1.395 178.136 176.870 -0.215 0.000 1.078 11 L CA 2.655 57.442 54.840 -0.087 0.000 0.749 11 L CB -0.362 41.666 42.059 -0.052 0.000 0.901 11 L HN -0.443 7.569 8.230 -0.025 0.202 0.433 12 V N -0.606 119.120 119.914 -0.314 0.000 2.515 12 V HA -0.549 3.312 4.120 -0.432 0.000 0.250 12 V C 1.303 177.276 176.094 -0.202 0.000 1.058 12 V CA 4.100 66.203 62.300 -0.328 0.000 1.064 12 V CB -0.302 31.344 31.823 -0.295 0.000 0.675 12 V HN -0.586 7.404 8.190 -0.334 0.000 0.461 13 E N -0.814 119.317 120.200 -0.115 0.000 2.110 13 E HA -0.360 4.008 4.350 0.030 0.000 0.193 13 E C 2.188 178.775 176.600 -0.021 0.000 0.988 13 E CA 3.289 59.678 56.400 -0.017 0.000 0.804 13 E CB -0.491 29.215 29.700 0.010 0.000 0.745 13 E HN -0.167 8.022 8.360 -0.128 0.095 0.458 14 A N -0.108 122.659 122.820 -0.089 0.000 1.902 14 A HA -0.214 4.060 4.320 -0.075 0.000 0.217 14 A C 2.278 179.727 177.584 -0.226 0.000 1.181 14 A CA 3.088 55.053 52.037 -0.119 0.000 0.623 14 A CB -0.780 18.155 19.000 -0.108 0.000 0.818 14 A HN -0.240 7.767 8.150 -0.089 0.090 0.443 15 L N -1.889 119.096 121.223 -0.396 0.000 2.046 15 L HA -0.393 3.647 4.340 -0.500 0.000 0.208 15 L C 2.103 178.596 176.870 -0.628 0.000 1.077 15 L CA 3.061 57.480 54.840 -0.701 0.000 0.747 15 L CB -0.425 40.829 42.059 -1.341 0.000 0.896 15 L HN -0.173 7.751 8.230 -0.383 0.077 0.432 16 Y N 0.146 120.144 120.300 -0.504 0.000 2.181 16 Y HA -0.397 4.260 4.550 0.179 0.000 0.288 16 Y C 1.887 177.759 175.900 -0.048 0.000 1.146 16 Y CA 3.436 61.500 58.100 -0.059 0.000 1.164 16 Y CB -0.114 38.387 38.460 0.069 0.000 0.982 16 Y HN -0.158 7.878 8.280 -0.281 0.075 0.515 17 L N -1.258 119.876 121.223 -0.148 0.000 2.012 17 L HA -0.355 3.852 4.340 -0.221 0.000 0.210 17 L C 1.565 178.302 176.870 -0.223 0.000 1.073 17 L CA 3.168 57.901 54.840 -0.180 0.000 0.748 17 L CB 0.092 42.111 42.059 -0.068 0.000 0.891 17 L HN -0.324 7.822 8.230 -0.019 0.072 0.431 18 V N -3.367 116.419 119.914 -0.213 0.000 2.488 18 V HA -0.357 3.650 4.120 -0.188 0.000 0.246 18 V C 1.171 177.165 176.094 -0.166 0.000 1.046 18 V CA 3.552 65.734 62.300 -0.197 0.000 1.053 18 V CB 0.442 32.141 31.823 -0.206 0.000 0.679 18 V HN -0.392 7.668 8.190 -0.217 0.000 0.458 19 C N -3.267 115.938 119.300 -0.158 0.000 2.518 19 C HA 0.046 4.477 4.460 -0.048 0.000 0.283 19 C C 0.984 175.933 174.990 -0.069 0.000 1.351 19 C CA 0.968 59.953 59.018 -0.056 0.000 1.745 19 C CB -0.238 27.554 27.740 0.086 0.000 2.107 19 C HN 0.062 8.170 8.230 -0.203 0.000 0.502 20 G N 0.641 109.317 108.800 -0.206 0.000 2.652 20 G HA2 -0.466 3.145 3.960 -0.663 0.000 0.318 20 G HA3 -0.466 3.327 3.960 -0.277 0.000 0.318 20 G C -0.245 174.621 174.900 -0.056 0.000 1.295 20 G CA 1.838 46.760 45.100 -0.296 0.000 0.999 20 G HN 0.029 8.027 8.290 -0.297 0.113 0.548 21 E N 3.407 123.586 120.200 -0.035 0.000 2.267 21 E HA -0.317 4.058 4.350 0.043 0.000 0.197 21 E C 1.486 178.104 176.600 0.030 0.000 0.998 21 E CA 2.256 58.666 56.400 0.017 0.000 0.830 21 E CB -0.828 28.878 29.700 0.009 0.000 0.751 21 E HN 0.408 8.726 8.360 -0.070 0.000 0.491 22 R N -0.522 119.996 120.500 0.030 0.000 2.115 22 R HA -0.197 4.165 4.340 0.037 0.000 0.230 22 R C 0.802 177.147 176.300 0.074 0.000 1.111 22 R CA 0.697 56.825 56.100 0.047 0.000 0.976 22 R CB 0.426 30.754 30.300 0.047 0.000 0.870 22 R HN -0.454 7.778 8.270 0.011 0.045 0.445 23 G N -1.009 107.853 108.800 0.104 0.000 2.756 23 G HA2 -0.250 3.740 3.960 0.049 0.000 0.678 23 G HA3 -0.250 3.729 3.960 0.032 0.000 0.678 23 G C -2.356 172.671 174.900 0.212 0.000 1.349 23 G CA -0.409 44.742 45.100 0.085 0.000 0.847 23 G HN -0.383 7.848 8.290 0.112 0.127 0.548 24 F N -4.221 115.794 119.950 0.109 0.000 2.817 24 F HA 0.335 4.945 4.527 0.137 0.000 0.317 24 F C -2.048 173.877 175.800 0.208 0.000 1.168 24 F CA -1.150 56.911 58.000 0.103 0.000 0.911 24 F CB 1.123 40.116 39.000 -0.012 0.000 1.337 24 F HN -0.350 7.749 8.300 -0.335 0.000 0.464 25 F N -1.126 119.049 119.950 0.376 0.000 2.565 25 F HA 0.362 4.957 4.527 0.113 0.000 0.313 25 F C -1.814 174.253 175.800 0.444 0.000 1.091 25 F CA -1.424 56.729 58.000 0.255 0.000 0.915 25 F CB 2.153 41.221 39.000 0.114 0.000 1.208 25 F HN -0.228 8.100 8.300 0.047 0.000 0.453 26 Y N 4.898 125.396 120.300 0.330 0.000 2.376 26 Y HA 0.184 4.789 4.550 0.092 0.000 0.326 26 Y C -1.204 174.819 175.900 0.204 0.000 0.970 26 Y CA -0.992 57.235 58.100 0.212 0.000 1.248 26 Y CB 0.598 39.207 38.460 0.249 0.000 1.117 26 Y HN 0.203 8.778 8.280 0.492 0.000 0.476 27 T N 7.642 122.071 114.554 -0.208 0.000 3.226 27 T HA 0.425 4.629 4.350 -0.243 0.000 0.378 27 T C -0.881 173.636 174.700 -0.305 0.000 1.380 27 T CA -3.605 58.378 62.100 -0.195 0.000 1.396 27 T CB 0.147 69.064 68.868 0.082 0.000 1.044 27 T HN 0.201 8.373 8.240 -0.112 0.000 0.586 28 P HA -0.109 4.156 4.420 -0.260 0.000 0.219 28 P C 0.178 177.397 177.300 -0.135 0.000 1.146 28 P CA 1.486 64.386 63.100 -0.333 0.000 0.808 28 P CB 0.033 31.526 31.700 -0.344 0.000 0.779 29 K N -3.016 117.317 120.400 -0.110 0.000 2.288 29 K HA -0.086 4.212 4.320 -0.038 0.000 0.201 29 K C 0.741 177.322 176.600 -0.030 0.000 1.048 29 K CA 0.566 56.823 56.287 -0.050 0.000 0.956 29 K CB -0.289 32.189 32.500 -0.038 0.000 0.746 29 K HN 0.079 8.209 8.250 -0.143 0.034 0.461 30 T N 0.000 114.537 114.554 -0.029 0.000 3.816 30 T HA 0.000 4.351 4.350 0.001 0.000 0.228 30 T CA 0.000 62.100 62.100 0.001 0.000 1.349 30 T CB 0.000 68.888 68.868 0.033 0.000 0.612 30 T HN 0.000 8.074 8.240 -0.051 0.136 0.658