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 1htv_1_H DATA FIRST_RESID 801 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYT 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 801 F HA 0.000 nan 4.527 nan 0.000 0.279 801 F C 0.000 175.786 175.800 -0.024 0.000 0.967 801 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 801 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 802 V N 3.038 123.127 119.914 0.291 0.000 2.383 802 V HA 0.316 4.436 4.120 -0.000 0.000 0.275 802 V C -0.671 175.481 176.094 0.098 0.000 1.036 802 V CA -1.003 61.369 62.300 0.119 0.000 0.889 802 V CB 0.858 32.716 31.823 0.059 0.000 0.985 802 V HN 0.464 nan 8.190 nan 0.000 0.459 803 N N 5.996 124.719 118.700 0.039 0.000 2.402 803 N HA 0.275 5.015 4.740 -0.000 0.000 0.259 803 N C -0.399 175.084 175.510 -0.044 0.000 1.167 803 N CA 0.014 53.067 53.050 0.006 0.000 0.949 803 N CB 1.309 39.786 38.487 -0.018 0.000 1.212 803 N HN 0.788 nan 8.380 nan 0.000 0.493 804 Q N 0.573 120.340 119.800 -0.056 0.000 2.687 804 Q HA 0.158 4.498 4.340 -0.000 0.000 0.295 804 Q C -1.339 174.599 176.000 -0.103 0.000 0.920 804 Q CA -0.713 55.008 55.803 -0.138 0.000 0.766 804 Q CB 1.622 30.313 28.738 -0.078 0.000 1.467 804 Q HN 0.626 nan 8.270 nan 0.000 0.415 805 H N 0.783 119.858 119.070 0.009 0.000 3.034 805 H HA 0.191 4.747 4.556 -0.000 0.000 0.324 805 H C -0.684 174.652 175.328 0.013 0.000 1.015 805 H CA 0.478 56.535 56.048 0.015 0.000 1.429 805 H CB 0.347 30.117 29.762 0.014 0.000 1.429 805 H HN 0.212 nan 8.280 nan 0.000 0.585 806 L N 4.578 125.897 121.223 0.160 0.000 2.316 806 L HA 0.346 4.686 4.340 -0.000 0.000 0.280 806 L C -0.777 176.189 176.870 0.160 0.000 1.006 806 L CA -0.445 54.470 54.840 0.124 0.000 0.836 806 L CB 0.831 42.946 42.059 0.092 0.000 1.221 806 L HN 0.702 nan 8.230 nan 0.000 0.418 807 C N 1.886 121.307 119.300 0.202 0.000 2.779 807 C HA 0.872 5.332 4.460 -0.000 0.000 0.314 807 C C 1.167 176.275 174.990 0.198 0.000 1.231 807 C CA -0.096 59.037 59.018 0.192 0.000 1.652 807 C CB 1.106 28.933 27.740 0.146 0.000 2.198 807 C HN 1.068 nan 8.230 nan 0.000 0.483 808 G N 1.959 110.857 108.800 0.163 0.000 2.614 808 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.303 808 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.303 808 G C 1.203 176.077 174.900 -0.043 0.000 1.270 808 G CA 0.638 45.780 45.100 0.070 0.000 0.988 808 G HN 0.915 nan 8.290 nan 0.000 0.551 809 S N 0.037 115.615 115.700 -0.203 0.000 2.402 809 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 809 S C 1.859 176.336 174.600 -0.205 0.000 1.030 809 S CA 2.007 60.059 58.200 -0.247 0.000 1.003 809 S CB -0.496 62.524 63.200 -0.300 0.000 0.813 809 S HN 0.618 nan 8.310 nan 0.000 0.477 810 H N 0.290 119.350 119.070 -0.016 0.000 2.352 810 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 810 H C 2.218 177.528 175.328 -0.031 0.000 1.097 810 H CA 1.327 57.356 56.048 -0.031 0.000 1.311 810 H CB -0.762 28.988 29.762 -0.020 0.000 1.377 810 H HN 0.284 nan 8.280 nan 0.000 0.504 811 L N 1.544 122.847 121.223 0.133 0.000 2.072 811 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 811 L C 2.631 179.535 176.870 0.058 0.000 1.079 811 L CA 1.138 56.055 54.840 0.127 0.000 0.752 811 L CB -0.741 41.467 42.059 0.249 0.000 0.906 811 L HN 0.171 nan 8.230 nan 0.000 0.436 812 V N -3.075 116.827 119.914 -0.021 0.000 2.427 812 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 812 V C 2.253 178.319 176.094 -0.047 0.000 1.051 812 V CA 1.651 63.880 62.300 -0.119 0.000 1.048 812 V CB -0.900 30.765 31.823 -0.264 0.000 0.666 812 V HN 0.447 nan 8.190 nan 0.000 0.456 813 E N 1.223 121.406 120.200 -0.028 0.000 2.152 813 E HA -0.006 4.344 4.350 -0.000 0.000 0.192 813 E C 2.407 179.008 176.600 0.002 0.000 0.983 813 E CA 1.474 57.886 56.400 0.021 0.000 0.818 813 E CB -0.413 29.287 29.700 0.000 0.000 0.758 813 E HN 0.724 nan 8.360 nan 0.000 0.467 814 A N 1.207 123.989 122.820 -0.064 0.000 1.898 814 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 814 A C 2.330 179.867 177.584 -0.079 0.000 1.181 814 A CA 0.856 52.826 52.037 -0.112 0.000 0.620 814 A CB -0.613 18.308 19.000 -0.133 0.000 0.819 814 A HN 0.153 nan 8.150 nan 0.000 0.442 815 L N -2.197 118.914 121.223 -0.186 0.000 2.141 815 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 815 L C 2.540 179.190 176.870 -0.367 0.000 1.094 815 L CA 1.388 55.968 54.840 -0.434 0.000 0.763 815 L CB -0.446 41.025 42.059 -0.979 0.000 0.908 815 L HN 0.588 nan 8.230 nan 0.000 0.437 816 Y N 0.036 120.197 120.300 -0.233 0.000 2.263 816 Y HA -0.222 4.328 4.550 -0.000 0.000 0.292 816 Y C 2.240 178.165 175.900 0.042 0.000 1.130 816 Y CA 1.185 59.314 58.100 0.049 0.000 1.179 816 Y CB -0.039 38.490 38.460 0.116 0.000 0.998 816 Y HN 0.035 nan 8.280 nan 0.000 0.532 817 L N -0.792 120.380 121.223 -0.085 0.000 2.093 817 L HA -0.116 4.223 4.340 -0.000 0.000 0.208 817 L C 2.117 178.935 176.870 -0.085 0.000 1.085 817 L CA 1.583 56.364 54.840 -0.098 0.000 0.755 817 L CB -0.789 41.277 42.059 0.011 0.000 0.904 817 L HN 0.124 nan 8.230 nan 0.000 0.435 818 V N -1.910 117.984 119.914 -0.033 0.000 2.446 818 V HA -0.216 3.904 4.120 -0.000 0.000 0.244 818 V C 2.352 178.413 176.094 -0.055 0.000 1.039 818 V CA 1.606 63.901 62.300 -0.008 0.000 1.045 818 V CB -0.175 31.677 31.823 0.048 0.000 0.681 818 V HN 0.562 nan 8.190 nan 0.000 0.459 819 C N -0.686 118.574 119.300 -0.066 0.000 2.507 819 C HA 0.502 4.962 4.460 -0.000 0.000 0.280 819 C C 1.902 176.873 174.990 -0.031 0.000 1.345 819 C CA 0.105 59.124 59.018 0.002 0.000 1.736 819 C CB -0.878 26.946 27.740 0.140 0.000 2.060 819 C HN 0.791 nan 8.230 nan 0.000 0.498 820 G N 1.267 109.957 108.800 -0.184 0.000 2.566 820 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.280 820 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.280 820 G C 0.324 175.224 174.900 0.002 0.000 1.225 820 G CA 0.557 45.447 45.100 -0.350 0.000 0.966 820 G HN 0.401 nan 8.290 nan 0.000 0.560 821 E N 1.130 121.347 120.200 0.027 0.000 2.526 821 E HA 0.015 4.365 4.350 -0.000 0.000 0.198 821 E C 2.391 179.019 176.600 0.046 0.000 1.091 821 E CA 0.262 56.712 56.400 0.083 0.000 0.880 821 E CB -0.113 29.627 29.700 0.066 0.000 0.873 821 E HN 0.520 nan 8.360 nan 0.000 0.527 822 R N 0.255 120.780 120.500 0.040 0.000 2.193 822 R HA 0.053 4.393 4.340 -0.000 0.000 0.213 822 R C 0.953 177.261 176.300 0.012 0.000 1.055 822 R CA 0.771 56.884 56.100 0.021 0.000 0.995 822 R CB -0.009 30.302 30.300 0.018 0.000 0.893 822 R HN 0.198 nan 8.270 nan 0.000 0.459 823 G N 1.004 109.834 108.800 0.050 0.000 2.781 823 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.683 823 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.683 823 G C -0.556 174.348 174.900 0.007 0.000 1.390 823 G CA -0.276 44.785 45.100 -0.064 0.000 0.850 823 G HN 0.310 nan 8.290 nan 0.000 0.557 824 F N -2.798 117.077 119.950 -0.126 0.000 2.769 824 F HA 0.710 5.237 4.527 -0.000 0.000 0.313 824 F C -1.147 174.615 175.800 -0.063 0.000 1.146 824 F CA -2.515 55.368 58.000 -0.196 0.000 0.934 824 F CB 0.645 39.632 39.000 -0.021 0.000 1.283 824 F HN 0.580 nan 8.300 nan 0.000 0.443 825 F N 2.208 122.354 119.950 0.327 0.000 2.388 825 F HA 0.385 4.912 4.527 0.000 0.000 0.358 825 F C -0.857 175.164 175.800 0.368 0.000 1.122 825 F CA -1.071 57.068 58.000 0.232 0.000 1.056 825 F CB 1.329 40.405 39.000 0.127 0.000 1.155 825 F HN 0.606 nan 8.300 nan 0.000 0.461 826 Y N 4.682 125.251 120.300 0.448 0.000 2.594 826 Y HA 0.400 4.950 4.550 -0.000 0.000 0.342 826 Y C 0.086 176.109 175.900 0.205 0.000 1.010 826 Y CA -0.538 57.764 58.100 0.337 0.000 1.270 826 Y CB 0.273 38.945 38.460 0.354 0.000 1.125 826 Y HN 0.693 nan 8.280 nan 0.000 0.513 827 T N 0.000 114.480 114.554 -0.123 0.000 3.816 827 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 827 T CA 0.000 62.029 62.100 -0.118 0.000 1.349 827 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 827 T HN 0.000 nan 8.240 nan 0.000 0.658