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 2olz_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 0.000 175.824 175.800 0.041 0.000 0.967 1 F CA 0.000 58.016 58.000 0.027 0.000 1.383 1 F CB 0.000 39.017 39.000 0.028 0.000 1.145 2 V N -0.463 119.616 119.914 0.275 0.000 3.596 2 V HA 0.083 4.201 4.120 -0.003 0.000 0.289 2 V C 1.522 177.739 176.094 0.205 0.000 1.336 2 V CA 0.860 63.280 62.300 0.200 0.000 1.137 2 V CB -0.791 31.133 31.823 0.169 0.000 0.966 2 V HN 0.846 nan 8.190 nan 0.000 0.428 3 N N 1.841 120.653 118.700 0.187 0.000 2.061 3 N HA -0.308 4.430 4.740 -0.003 0.000 0.193 3 N C 1.659 177.247 175.510 0.131 0.000 1.030 3 N CA 2.368 55.494 53.050 0.127 0.000 0.856 3 N CB -0.701 37.843 38.487 0.097 0.000 1.023 3 N HN 0.685 nan 8.380 nan 0.000 0.424 4 Q N -0.810 119.080 119.800 0.151 0.000 2.124 4 Q HA -0.174 4.164 4.340 -0.003 0.000 0.202 4 Q C 1.998 178.099 176.000 0.168 0.000 0.977 4 Q CA 1.529 57.417 55.803 0.142 0.000 0.850 4 Q CB -0.320 28.500 28.738 0.137 0.000 0.901 4 Q HN 0.638 nan 8.270 nan 0.000 0.429 5 H N 0.905 120.031 119.070 0.094 0.000 2.321 5 H HA -0.085 4.470 4.556 -0.002 0.000 0.300 5 H C 1.818 177.192 175.328 0.078 0.000 1.087 5 H CA 1.583 57.682 56.048 0.085 0.000 1.319 5 H CB -0.138 29.667 29.762 0.072 0.000 1.379 5 H HN 0.109 nan 8.280 nan 0.000 0.501 6 L N -1.017 120.241 121.223 0.058 0.000 2.056 6 L HA -0.181 4.157 4.340 -0.003 0.000 0.207 6 L C 2.963 179.892 176.870 0.099 0.000 1.078 6 L CA 1.103 55.959 54.840 0.027 0.000 0.749 6 L CB -0.844 41.279 42.059 0.105 0.000 0.901 6 L HN 0.461 nan 8.230 nan 0.000 0.433 7 C N 0.889 120.248 119.300 0.099 0.000 2.413 7 C HA -0.113 4.345 4.460 -0.003 0.000 0.276 7 C C 2.918 177.956 174.990 0.080 0.000 1.248 7 C CA 1.030 60.110 59.018 0.103 0.000 1.742 7 C CB -1.260 26.522 27.740 0.071 0.000 2.017 7 C HN 0.646 nan 8.230 nan 0.000 0.481 8 G N -0.722 108.099 108.800 0.035 0.000 2.422 8 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.218 8 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.218 8 G C 1.933 176.739 174.900 -0.156 0.000 1.146 8 G CA 1.237 46.332 45.100 -0.008 0.000 0.769 8 G HN 0.610 nan 8.290 nan 0.000 0.547 9 S N -0.271 115.311 115.700 -0.196 0.000 2.368 9 S HA -0.151 4.317 4.470 -0.003 0.000 0.225 9 S C 2.165 176.616 174.600 -0.248 0.000 1.030 9 S CA 1.396 59.434 58.200 -0.270 0.000 0.999 9 S CB -0.490 62.510 63.200 -0.334 0.000 0.844 9 S HN 0.589 nan 8.310 nan 0.000 0.459 10 H N 0.203 119.206 119.070 -0.113 0.000 2.389 10 H HA -0.020 4.535 4.556 -0.003 0.000 0.299 10 H C 2.171 177.443 175.328 -0.093 0.000 1.081 10 H CA 1.483 57.481 56.048 -0.084 0.000 1.345 10 H CB -0.464 29.263 29.762 -0.058 0.000 1.393 10 H HN 0.341 nan 8.280 nan 0.000 0.520 11 L N 1.576 122.809 121.223 0.017 0.000 2.012 11 L HA -0.158 4.180 4.340 -0.003 0.000 0.210 11 L C 2.688 179.468 176.870 -0.151 0.000 1.073 11 L CA 1.470 56.285 54.840 -0.041 0.000 0.748 11 L CB -0.867 41.192 42.059 -0.000 0.000 0.891 11 L HN 0.167 nan 8.230 nan 0.000 0.431 12 V N -3.216 116.557 119.914 -0.234 0.000 2.515 12 V HA -0.128 3.991 4.120 -0.003 0.000 0.250 12 V C 2.305 178.312 176.094 -0.145 0.000 1.058 12 V CA 1.512 63.653 62.300 -0.265 0.000 1.064 12 V CB -0.924 30.739 31.823 -0.266 0.000 0.675 12 V HN 0.422 nan 8.190 nan 0.000 0.461 13 E N 1.574 121.715 120.200 -0.098 0.000 2.106 13 E HA -0.026 4.322 4.350 -0.003 0.000 0.192 13 E C 2.391 179.001 176.600 0.018 0.000 0.984 13 E CA 1.685 58.072 56.400 -0.021 0.000 0.806 13 E CB -0.775 28.892 29.700 -0.056 0.000 0.750 13 E HN 0.714 nan 8.360 nan 0.000 0.458 14 A N 1.264 124.061 122.820 -0.038 0.000 1.873 14 A HA -0.104 4.214 4.320 -0.003 0.000 0.215 14 A C 2.400 179.913 177.584 -0.118 0.000 1.186 14 A CA 1.009 53.019 52.037 -0.046 0.000 0.616 14 A CB -0.755 18.221 19.000 -0.040 0.000 0.823 14 A HN 0.186 nan 8.150 nan 0.000 0.442 15 L N -1.933 119.128 121.223 -0.270 0.000 2.042 15 L HA -0.233 4.105 4.340 -0.003 0.000 0.210 15 L C 2.584 179.209 176.870 -0.410 0.000 1.076 15 L CA 1.910 56.437 54.840 -0.522 0.000 0.749 15 L CB -0.690 40.675 42.059 -1.158 0.000 0.893 15 L HN 0.609 nan 8.230 nan 0.000 0.432 16 Y N 0.733 120.847 120.300 -0.310 0.000 2.097 16 Y HA -0.289 4.258 4.550 -0.004 0.000 0.282 16 Y C 2.329 178.249 175.900 0.032 0.000 1.152 16 Y CA 1.717 59.859 58.100 0.070 0.000 1.136 16 Y CB -0.277 38.254 38.460 0.118 0.000 0.975 16 Y HN -0.004 nan 8.280 nan 0.000 0.498 17 L N -1.312 119.887 121.223 -0.039 0.000 2.093 17 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 17 L C 2.350 179.146 176.870 -0.123 0.000 1.085 17 L CA 1.010 55.784 54.840 -0.109 0.000 0.755 17 L CB -0.705 41.361 42.059 0.012 0.000 0.904 17 L HN 0.132 nan 8.230 nan 0.000 0.435 18 V N -0.936 118.920 119.914 -0.097 0.000 2.307 18 V HA -0.285 3.833 4.120 -0.003 0.000 0.245 18 V C 2.413 178.465 176.094 -0.070 0.000 1.045 18 V CA 1.817 64.072 62.300 -0.076 0.000 1.024 18 V CB -0.355 31.426 31.823 -0.071 0.000 0.651 18 V HN 0.559 nan 8.190 nan 0.000 0.449 19 C N -0.540 118.718 119.300 -0.070 0.000 2.485 19 C HA 0.417 4.875 4.460 -0.003 0.000 0.277 19 C C 1.979 176.948 174.990 -0.035 0.000 1.376 19 C CA -0.006 59.012 59.018 -0.001 0.000 1.759 19 C CB -1.251 26.570 27.740 0.136 0.000 1.970 19 C HN 0.820 nan 8.230 nan 0.000 0.509 20 G N 2.052 110.763 108.800 -0.149 0.000 2.596 20 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.295 20 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.295 20 G C 0.866 175.702 174.900 -0.107 0.000 1.240 20 G CA 0.802 45.791 45.100 -0.185 0.000 0.985 20 G HN 0.630 nan 8.290 nan 0.000 0.555 21 E N 0.682 120.848 120.200 -0.057 0.000 2.333 21 E HA -0.071 4.278 4.350 -0.003 0.000 0.198 21 E C 2.322 178.928 176.600 0.009 0.000 1.007 21 E CA 1.226 57.615 56.400 -0.018 0.000 0.845 21 E CB -0.173 29.521 29.700 -0.010 0.000 0.766 21 E HN 0.636 nan 8.360 nan 0.000 0.507 22 R N 1.031 121.546 120.500 0.023 0.000 2.115 22 R HA 0.036 4.374 4.340 -0.003 0.000 0.230 22 R C 1.345 177.695 176.300 0.084 0.000 1.111 22 R CA 0.647 56.781 56.100 0.056 0.000 0.976 22 R CB -0.556 29.785 30.300 0.068 0.000 0.870 22 R HN 0.316 nan 8.270 nan 0.000 0.445 23 G N 0.701 109.564 108.800 0.105 0.000 2.697 23 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.240 23 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.240 23 G C -0.270 174.801 174.900 0.284 0.000 1.346 23 G CA 0.073 45.247 45.100 0.123 0.000 0.887 23 G HN 0.399 nan 8.290 nan 0.000 0.569 24 F N -3.923 116.075 119.950 0.079 0.000 2.770 24 F HA 0.748 5.275 4.527 -0.001 0.000 0.313 24 F C -1.179 174.703 175.800 0.138 0.000 1.154 24 F CA -2.218 55.876 58.000 0.157 0.000 0.923 24 F CB 0.709 39.793 39.000 0.140 0.000 1.301 24 F HN 0.563 nan 8.300 nan 0.000 0.449 25 F N 1.914 122.004 119.950 0.233 0.000 2.458 25 F HA 0.495 5.020 4.527 -0.003 0.000 0.336 25 F C -1.021 174.995 175.800 0.360 0.000 1.114 25 F CA -0.911 57.185 58.000 0.160 0.000 0.987 25 F CB 1.661 40.715 39.000 0.089 0.000 1.130 25 F HN 0.599 nan 8.300 nan 0.000 0.458 26 Y N 3.048 123.542 120.300 0.323 0.000 2.334 26 Y HA 0.455 5.004 4.550 -0.003 0.000 0.336 26 Y C -0.313 175.709 175.900 0.204 0.000 0.960 26 Y CA -1.026 57.256 58.100 0.303 0.000 1.164 26 Y CB 1.281 39.938 38.460 0.328 0.000 1.155 26 Y HN 0.559 nan 8.280 nan 0.000 0.478 27 T N 5.331 119.665 114.554 -0.366 0.000 3.133 27 T HA 0.299 4.647 4.350 -0.003 0.000 0.368 27 T C -2.113 172.366 174.700 -0.368 0.000 1.190 27 T CA -1.429 60.517 62.100 -0.258 0.000 1.282 27 T CB 1.071 69.915 68.868 -0.040 0.000 1.042 27 T HN 0.554 nan 8.240 nan 0.000 0.536 28 P HA 0.220 nan 4.420 nan 0.000 0.229 28 P C 0.417 177.637 177.300 -0.132 0.000 1.160 28 P CA 0.777 63.653 63.100 -0.375 0.000 0.777 28 P CB 0.093 31.681 31.700 -0.187 0.000 0.814 29 K N 0.000 120.344 120.400 -0.093 0.000 0.000 29 K HA 0.000 4.318 4.320 -0.003 0.000 0.000 29 K CA 0.000 56.263 56.287 -0.040 0.000 0.000 29 K CB 0.000 32.492 32.500 -0.012 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000