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 1b9e_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGEH 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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.805 175.800 0.008 0.000 0.967 1 F CA 0.000 58.005 58.000 0.008 0.000 1.383 1 F CB 0.000 39.004 39.000 0.006 0.000 1.145 2 V N 2.902 122.661 119.914 -0.258 0.000 3.209 2 V HA 0.109 4.315 4.120 0.143 0.000 0.305 2 V C -0.326 175.758 176.094 -0.016 0.000 1.127 2 V CA 0.180 62.387 62.300 -0.156 0.000 1.235 2 V CB 0.792 32.470 31.823 -0.242 0.000 0.987 2 V HN 0.765 nan 8.190 nan 0.000 0.499 3 N N 3.380 122.073 118.700 -0.012 0.000 2.419 3 N HA 0.378 5.204 4.740 0.143 0.000 0.277 3 N C 0.153 175.646 175.510 -0.028 0.000 1.006 3 N CA -0.376 52.693 53.050 0.032 0.000 0.923 3 N CB 1.606 40.138 38.487 0.075 0.000 1.140 3 N HN 0.677 nan 8.380 nan 0.000 0.488 4 Q N 1.450 121.193 119.800 -0.095 0.000 2.282 4 Q HA 0.093 4.519 4.340 0.143 0.000 0.206 4 Q C -0.356 175.509 176.000 -0.225 0.000 0.878 4 Q CA 0.146 55.847 55.803 -0.169 0.000 0.944 4 Q CB 0.219 28.840 28.738 -0.195 0.000 1.100 4 Q HN 0.633 nan 8.270 nan 0.000 0.509 5 H N 0.636 119.712 119.070 0.011 0.000 2.525 5 H HA 0.248 4.880 4.556 0.126 0.000 0.339 5 H C -0.421 174.919 175.328 0.021 0.000 1.109 5 H CA -0.496 55.565 56.048 0.021 0.000 1.352 5 H CB 1.368 31.150 29.762 0.033 0.000 1.461 5 H HN -0.062 nan 8.280 nan 0.000 0.533 6 L N 3.331 124.644 121.223 0.151 0.000 2.295 6 L HA 0.226 4.652 4.340 0.143 0.000 0.281 6 L C -0.333 176.621 176.870 0.139 0.000 1.018 6 L CA -0.279 54.631 54.840 0.116 0.000 0.841 6 L CB 0.278 42.380 42.059 0.072 0.000 1.218 6 L HN 0.643 nan 8.230 nan 0.000 0.424 7 C N 1.117 120.510 119.300 0.155 0.000 2.889 7 C HA 0.855 5.401 4.460 0.143 0.000 0.307 7 C C 1.299 176.343 174.990 0.090 0.000 1.251 7 C CA -0.116 58.976 59.018 0.123 0.000 1.593 7 C CB 1.183 28.985 27.740 0.103 0.000 2.104 7 C HN 1.051 nan 8.230 nan 0.000 0.476 8 G N 1.299 110.143 108.800 0.073 0.000 2.684 8 G HA2 -0.303 3.743 3.960 0.143 0.000 0.332 8 G HA3 -0.303 3.743 3.960 0.143 0.000 0.332 8 G C 1.088 175.943 174.900 -0.075 0.000 1.306 8 G CA 1.062 46.176 45.100 0.023 0.000 1.002 8 G HN 0.840 nan 8.290 nan 0.000 0.545 9 E N -0.257 119.845 120.200 -0.163 0.000 2.118 9 E HA -0.184 4.251 4.350 0.143 0.000 0.195 9 E C 2.187 178.662 176.600 -0.209 0.000 0.992 9 E CA 1.460 57.718 56.400 -0.237 0.000 0.804 9 E CB -0.215 29.303 29.700 -0.304 0.000 0.741 9 E HN 0.632 nan 8.360 nan 0.000 0.458 10 H N -0.216 118.821 119.070 -0.056 0.000 2.423 10 H HA -0.098 4.528 4.556 0.116 0.000 0.297 10 H C 2.094 177.383 175.328 -0.065 0.000 1.075 10 H CA 0.629 56.649 56.048 -0.047 0.000 1.342 10 H CB -0.137 29.615 29.762 -0.017 0.000 1.395 10 H HN 0.130 nan 8.280 nan 0.000 0.530 11 L N 0.502 121.746 121.223 0.035 0.000 2.093 11 L HA -0.095 4.331 4.340 0.143 0.000 0.208 11 L C 2.294 179.071 176.870 -0.156 0.000 1.085 11 L CA 0.985 55.814 54.840 -0.019 0.000 0.755 11 L CB -0.513 41.570 42.059 0.040 0.000 0.904 11 L HN -0.036 nan 8.230 nan 0.000 0.435 12 V N -0.767 118.975 119.914 -0.287 0.000 2.515 12 V HA -0.225 3.980 4.120 0.143 0.000 0.250 12 V C 2.383 178.374 176.094 -0.171 0.000 1.058 12 V CA 1.657 63.745 62.300 -0.354 0.000 1.064 12 V CB -0.624 30.933 31.823 -0.445 0.000 0.675 12 V HN 0.460 nan 8.190 nan 0.000 0.461 13 E N 0.447 120.598 120.200 -0.082 0.000 2.107 13 E HA -0.100 4.336 4.350 0.143 0.000 0.191 13 E C 2.351 178.969 176.600 0.031 0.000 0.982 13 E CA 1.161 57.569 56.400 0.014 0.000 0.809 13 E CB -0.326 29.404 29.700 0.051 0.000 0.756 13 E HN 0.590 nan 8.360 nan 0.000 0.459 14 A N 0.976 123.778 122.820 -0.030 0.000 1.902 14 A HA -0.153 4.253 4.320 0.143 0.000 0.217 14 A C 2.146 179.650 177.584 -0.132 0.000 1.181 14 A CA 1.002 53.008 52.037 -0.053 0.000 0.623 14 A CB -0.566 18.409 19.000 -0.043 0.000 0.818 14 A HN 0.153 nan 8.150 nan 0.000 0.443 15 L N -2.071 118.992 121.223 -0.267 0.000 2.093 15 L HA -0.173 4.253 4.340 0.143 0.000 0.208 15 L C 2.572 179.115 176.870 -0.545 0.000 1.085 15 L CA 1.645 56.166 54.840 -0.531 0.000 0.755 15 L CB -0.544 40.926 42.059 -0.981 0.000 0.904 15 L HN 0.623 nan 8.230 nan 0.000 0.435 16 Y N 0.587 120.605 120.300 -0.470 0.000 2.097 16 Y HA -0.328 4.304 4.550 0.136 0.000 0.282 16 Y C 2.366 178.230 175.900 -0.059 0.000 1.152 16 Y CA 1.868 59.897 58.100 -0.119 0.000 1.136 16 Y CB -0.394 38.073 38.460 0.012 0.000 0.975 16 Y HN 0.057 nan 8.280 nan 0.000 0.498 17 L N -0.280 120.887 121.223 -0.094 0.000 1.989 17 L HA -0.169 4.257 4.340 0.143 0.000 0.211 17 L C 2.312 179.089 176.870 -0.155 0.000 1.071 17 L CA 2.023 56.775 54.840 -0.147 0.000 0.749 17 L CB -1.295 40.749 42.059 -0.025 0.000 0.890 17 L HN 0.199 nan 8.230 nan 0.000 0.431 18 V N -1.137 118.704 119.914 -0.121 0.000 2.379 18 V HA -0.294 3.912 4.120 0.143 0.000 0.245 18 V C 2.568 178.609 176.094 -0.088 0.000 1.044 18 V CA 1.812 64.055 62.300 -0.095 0.000 1.036 18 V CB -0.343 31.433 31.823 -0.079 0.000 0.664 18 V HN 0.679 nan 8.190 nan 0.000 0.453 19 C N -0.401 118.838 119.300 -0.102 0.000 2.446 19 C HA 0.291 4.837 4.460 0.143 0.000 0.279 19 C C 2.054 177.031 174.990 -0.021 0.000 1.366 19 C CA 0.163 59.166 59.018 -0.026 0.000 1.763 19 C CB -1.458 26.317 27.740 0.058 0.000 1.929 19 C HN 0.818 nan 8.230 nan 0.000 0.509 20 G N 1.988 110.724 108.800 -0.107 0.000 2.634 20 G HA2 -0.413 3.633 3.960 0.143 0.000 0.309 20 G HA3 -0.413 3.633 3.960 0.143 0.000 0.309 20 G C 0.738 175.612 174.900 -0.043 0.000 1.265 20 G CA 1.053 46.075 45.100 -0.131 0.000 0.998 20 G HN 0.634 nan 8.290 nan 0.000 0.551 21 E N 0.621 120.808 120.200 -0.021 0.000 2.338 21 E HA 0.048 4.484 4.350 0.143 0.000 0.197 21 E C 2.311 178.936 176.600 0.041 0.000 1.007 21 E CA 1.320 57.727 56.400 0.012 0.000 0.849 21 E CB -0.162 29.540 29.700 0.004 0.000 0.774 21 E HN 0.621 nan 8.360 nan 0.000 0.506 22 R N 0.865 121.396 120.500 0.052 0.000 2.115 22 R HA 0.077 4.502 4.340 0.143 0.000 0.230 22 R C 1.089 177.459 176.300 0.117 0.000 1.111 22 R CA 0.720 56.864 56.100 0.073 0.000 0.976 22 R CB -0.510 29.834 30.300 0.072 0.000 0.870 22 R HN 0.299 nan 8.270 nan 0.000 0.445 23 G N 0.507 109.417 108.800 0.183 0.000 2.782 23 G HA2 -0.207 3.839 3.960 0.143 0.000 0.228 23 G HA3 -0.207 3.839 3.960 0.143 0.000 0.228 23 G C -0.401 174.748 174.900 0.415 0.000 1.372 23 G CA -0.164 45.087 45.100 0.251 0.000 0.862 23 G HN 0.359 nan 8.290 nan 0.000 0.547 24 F N -3.595 116.427 119.950 0.121 0.000 2.842 24 F HA 0.767 5.381 4.527 0.145 0.000 0.319 24 F C -1.158 174.784 175.800 0.236 0.000 1.159 24 F CA -1.689 56.410 58.000 0.165 0.000 0.902 24 F CB 0.760 39.853 39.000 0.156 0.000 1.311 24 F HN 1.222 nan 8.300 nan 0.000 0.453 25 F N 2.058 122.138 119.950 0.216 0.000 2.522 25 F HA 0.801 5.413 4.527 0.141 0.000 0.324 25 F C -1.882 174.117 175.800 0.332 0.000 1.077 25 F CA -1.523 56.539 58.000 0.103 0.000 0.944 25 F CB 1.825 40.861 39.000 0.061 0.000 1.175 25 F HN 0.661 nan 8.300 nan 0.000 0.468 26 Y N 2.529 122.604 120.300 -0.376 0.000 2.504 26 Y HA 0.597 5.179 4.550 0.053 0.000 0.344 26 Y C -1.499 174.127 175.900 -0.456 0.000 1.023 26 Y CA -0.638 57.393 58.100 -0.116 0.000 1.020 26 Y CB 2.283 40.825 38.460 0.137 0.000 1.282 26 Y HN 0.665 nan 8.280 nan 0.000 0.454 27 T N 7.406 121.370 114.554 -0.982 0.000 3.050 27 T HA 0.304 4.740 4.350 0.143 0.000 0.310 27 T C -2.980 171.307 174.700 -0.688 0.000 0.978 27 T CA -1.257 60.478 62.100 -0.608 0.000 1.013 27 T CB 1.423 70.175 68.868 -0.194 0.000 1.000 27 T HN 0.346 nan 8.240 nan 0.000 0.447 28 P HA 0.355 nan 4.420 nan 0.000 0.266 28 P C -0.567 176.679 177.300 -0.089 0.000 1.419 28 P CA -0.391 62.636 63.100 -0.122 0.000 1.112 28 P CB 0.156 31.920 31.700 0.106 0.000 1.438 29 K N 3.280 123.618 120.400 -0.105 0.000 2.616 29 K HA 0.421 4.826 4.320 0.143 0.000 0.241 29 K C -0.424 176.164 176.600 -0.020 0.000 0.961 29 K CA -0.226 56.033 56.287 -0.047 0.000 0.942 29 K CB -0.193 32.282 32.500 -0.041 0.000 1.153 29 K HN 0.403 nan 8.250 nan 0.000 0.452 30 T N 0.000 114.553 114.554 -0.002 0.000 3.816 30 T HA 0.000 4.436 4.350 0.143 0.000 0.228 30 T CA 0.000 62.105 62.100 0.009 0.000 1.349 30 T CB 0.000 68.871 68.868 0.005 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658