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 2jsh_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNAPFDVGIK LSGAQYQQHG RAL 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 4.445 4.527 -0.137 0.000 0.279 1 F C 0.000 175.702 175.800 -0.163 0.000 0.967 1 F CA 0.000 57.927 58.000 -0.122 0.000 1.383 1 F CB 0.000 38.944 39.000 -0.092 0.000 1.145 2 N N 3.738 122.493 118.700 0.093 0.000 2.225 2 N HA -0.238 4.418 4.740 -0.140 0.000 0.257 2 N C -1.111 174.202 175.510 -0.327 0.000 1.252 2 N CA 0.439 53.433 53.050 -0.093 0.000 0.833 2 N CB 0.309 38.831 38.487 0.058 0.000 1.068 2 N HN -0.047 8.575 8.380 0.404 0.000 0.468 3 A N -0.761 121.744 122.820 -0.526 0.000 2.475 3 A HA -0.143 3.388 4.320 -1.315 0.000 0.295 3 A C -1.616 175.500 177.584 -0.781 0.000 1.457 3 A CA -0.024 51.586 52.037 -0.712 0.000 0.734 3 A CB -1.190 17.705 19.000 -0.175 0.000 1.118 3 A HN 0.516 8.352 8.150 -0.523 0.000 0.400 4 P HA 0.076 4.208 4.420 -0.481 0.000 0.242 4 P C -1.062 175.980 177.300 -0.431 0.000 1.197 4 P CA 0.081 62.782 63.100 -0.665 0.000 0.765 4 P CB 0.289 31.577 31.700 -0.687 0.000 0.936 5 F N 0.287 120.159 119.950 -0.131 0.000 1.983 5 F HA -0.162 4.312 4.527 -0.088 0.000 0.193 5 F C 0.614 176.370 175.800 -0.073 0.000 0.793 5 F CA -0.427 57.519 58.000 -0.090 0.000 1.147 5 F CB -1.278 37.679 39.000 -0.073 0.000 2.140 5 F HN -0.781 6.604 8.300 -1.374 0.090 0.605 6 D N -2.262 118.256 120.400 0.196 0.000 2.378 6 D HA -0.060 4.610 4.640 0.050 0.000 0.227 6 D C -0.338 175.992 176.300 0.050 0.000 1.012 6 D CA 1.185 55.233 54.000 0.079 0.000 0.905 6 D CB -0.285 40.550 40.800 0.058 0.000 0.895 6 D HN 0.060 8.593 8.370 0.272 0.000 0.532 7 V N -1.288 118.662 119.914 0.061 0.000 2.508 7 V HA -0.133 4.001 4.120 0.023 0.000 0.281 7 V C 0.212 176.285 176.094 -0.035 0.000 1.041 7 V CA 1.247 63.556 62.300 0.015 0.000 1.016 7 V CB -0.450 31.387 31.823 0.022 0.000 0.984 7 V HN -0.633 7.551 8.190 0.118 0.077 0.478 8 G N 4.798 113.583 108.800 -0.025 0.000 2.168 8 G HA2 -0.266 3.676 3.960 -0.029 0.000 0.197 8 G HA3 -0.266 3.659 3.960 -0.058 0.000 0.197 8 G C 0.641 175.525 174.900 -0.027 0.000 0.997 8 G CA 0.083 45.161 45.100 -0.036 0.000 0.658 8 G HN 0.233 8.517 8.290 -0.010 0.000 0.513 9 I N -0.354 120.208 120.570 -0.014 0.000 3.111 9 I HA -0.362 3.800 4.170 -0.014 0.000 0.272 9 I C 0.576 176.692 176.117 -0.002 0.000 1.268 9 I CA 1.484 62.779 61.300 -0.008 0.000 1.467 9 I CB -0.207 37.792 38.000 -0.000 0.000 1.087 9 I HN -0.788 7.417 8.210 -0.008 0.000 0.467 10 K N -0.975 119.423 120.400 -0.002 0.000 2.362 10 K HA -0.249 4.074 4.320 0.004 0.000 0.202 10 K C -0.335 176.267 176.600 0.005 0.000 1.045 10 K CA 2.476 58.765 56.287 0.002 0.000 0.936 10 K CB -0.197 32.304 32.500 0.002 0.000 0.747 10 K HN 0.318 8.518 8.250 -0.004 0.047 0.467 11 L N -5.943 115.281 121.223 0.001 0.000 2.804 11 L HA 0.476 4.825 4.340 0.015 0.000 0.294 11 L C -0.710 176.163 176.870 0.005 0.000 1.355 11 L CA -1.851 52.993 54.840 0.008 0.000 0.749 11 L CB -1.492 40.572 42.059 0.008 0.000 1.103 11 L HN -0.733 7.443 8.230 -0.006 0.050 0.542 12 S N 3.601 119.305 115.700 0.006 0.000 2.317 12 S HA -0.150 4.313 4.470 -0.012 0.000 0.212 12 S C 1.726 176.341 174.600 0.026 0.000 1.030 12 S CA 3.387 61.589 58.200 0.004 0.000 0.970 12 S CB 0.405 63.607 63.200 0.003 0.000 0.928 12 S HN -0.190 8.125 8.310 0.008 0.000 0.451 13 G N 0.454 109.275 108.800 0.035 0.000 2.532 13 G HA2 -0.315 3.680 3.960 0.058 0.000 0.222 13 G HA3 -0.315 3.672 3.960 0.044 0.000 0.222 13 G C -0.135 174.818 174.900 0.088 0.000 1.102 13 G CA 1.742 46.874 45.100 0.054 0.000 0.742 13 G HN 0.598 8.904 8.290 0.026 0.000 0.577 14 A N -0.958 121.910 122.820 0.080 0.000 1.835 14 A HA -0.080 4.315 4.320 0.126 0.000 0.213 14 A C 1.701 179.402 177.584 0.195 0.000 1.210 14 A CA 1.624 53.732 52.037 0.118 0.000 0.605 14 A CB -0.410 18.635 19.000 0.075 0.000 0.860 14 A HN -0.547 7.588 8.150 0.053 0.046 0.447 15 Q N -2.334 117.508 119.800 0.071 0.000 2.182 15 Q HA -0.349 3.945 4.340 -0.076 0.000 0.213 15 Q C -0.126 175.730 176.000 -0.240 0.000 1.000 15 Q CA 2.309 58.070 55.803 -0.070 0.000 0.889 15 Q CB 0.342 29.015 28.738 -0.109 0.000 0.932 15 Q HN -0.502 7.789 8.270 0.035 0.000 0.415 16 Y N -4.892 115.417 120.300 0.015 0.000 2.557 16 Y HA -0.416 4.144 4.550 0.017 0.000 0.045 16 Y C -1.305 174.613 175.900 0.031 0.000 1.743 16 Y CA -0.213 57.898 58.100 0.019 0.000 1.381 16 Y CB -1.449 37.021 38.460 0.016 0.000 2.027 16 Y HN -0.668 7.676 8.280 0.108 0.001 0.263 17 Q N 2.140 121.986 119.800 0.076 0.000 2.337 17 Q HA -0.499 3.868 4.340 0.046 0.000 0.285 17 Q C -1.190 174.734 176.000 -0.126 0.000 1.144 17 Q CA 1.446 57.267 55.803 0.029 0.000 0.931 17 Q CB -1.534 27.294 28.738 0.151 0.000 1.301 17 Q HN 0.421 8.767 8.270 0.126 0.000 0.526 18 Q N -1.173 118.495 119.800 -0.221 0.000 2.444 18 Q HA -0.231 3.960 4.340 -0.247 0.000 0.206 18 Q C -0.462 175.536 176.000 -0.005 0.000 0.948 18 Q CA 0.383 56.063 55.803 -0.206 0.000 0.946 18 Q CB -0.057 28.507 28.738 -0.291 0.000 1.027 18 Q HN -0.154 7.977 8.270 -0.191 0.024 0.513 19 H N -4.956 114.051 119.070 -0.105 0.000 2.636 19 H HA -0.273 4.104 4.556 -0.047 0.150 0.312 19 H C -1.072 174.220 175.328 -0.061 0.000 1.106 19 H CA 0.132 56.143 56.048 -0.062 0.000 1.139 19 H CB -1.753 27.981 29.762 -0.047 0.000 1.423 19 H HN -0.018 8.217 8.280 0.057 0.080 0.407 20 G N -4.108 104.524 108.800 -0.280 0.000 2.645 20 G HA2 -0.045 3.693 3.960 -0.371 0.000 0.210 20 G HA3 -0.045 3.735 3.960 -0.300 0.000 0.210 20 G C -0.438 174.362 174.900 -0.166 0.000 1.304 20 G CA 0.396 45.318 45.100 -0.298 0.000 0.556 20 G HN 0.171 8.359 8.290 -0.162 0.006 1.003 21 R N 0.283 120.712 120.500 -0.117 0.000 2.024 21 R HA -0.007 4.287 4.340 -0.077 0.000 0.216 21 R C 1.177 177.451 176.300 -0.044 0.000 1.259 21 R CA 0.955 57.012 56.100 -0.072 0.000 1.001 21 R CB -0.337 29.931 30.300 -0.053 0.000 0.881 21 R HN -0.026 8.172 8.270 -0.120 0.000 0.459 22 A N -0.872 121.931 122.820 -0.028 0.000 2.206 22 A HA -0.028 4.290 4.320 -0.003 0.000 0.211 22 A C -0.319 177.265 177.584 -0.001 0.000 1.158 22 A CA 0.341 52.375 52.037 -0.005 0.000 0.761 22 A CB 0.079 19.086 19.000 0.012 0.000 0.801 22 A HN -0.001 8.130 8.150 -0.033 0.000 0.473 23 L N 0.000 121.214 121.223 -0.015 0.000 2.949 23 L HA 0.000 4.236 4.340 -0.004 0.102 0.249 23 L CA 0.000 54.845 54.840 0.009 0.000 0.813 23 L CB 0.000 42.065 42.059 0.010 0.000 0.961 23 L HN 0.000 8.226 8.230 -0.042 -0.021 0.502