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 1sf1_1_B 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 4.533 4.527 0.010 0.000 0.279 1 F C 0.000 175.810 175.800 0.017 0.000 0.967 1 F CA 0.000 58.010 58.000 0.016 0.000 1.383 1 F CB 0.000 39.017 39.000 0.028 0.000 1.145 2 V N 5.077 125.067 119.914 0.126 0.000 2.333 2 V HA 0.188 4.346 4.120 0.063 0.000 0.274 2 V C -1.718 174.443 176.094 0.112 0.000 1.028 2 V CA 0.064 62.391 62.300 0.046 0.000 0.851 2 V CB 0.097 31.847 31.823 -0.121 0.000 1.000 2 V HN -0.034 8.182 8.190 0.043 0.000 0.456 3 N N 6.147 124.945 118.700 0.163 0.000 2.425 3 N HA 0.243 5.063 4.740 0.132 0.000 0.289 3 N C -1.526 174.012 175.510 0.045 0.000 1.074 3 N CA 0.111 53.242 53.050 0.134 0.000 0.905 3 N CB 2.773 41.338 38.487 0.130 0.000 1.586 3 N HN 0.144 8.638 8.380 0.191 0.000 0.490 4 Q N -0.138 119.671 119.800 0.014 0.000 2.431 4 Q HA -0.331 3.908 4.340 -0.168 0.000 0.344 4 Q C -1.405 174.321 176.000 -0.458 0.000 1.384 4 Q CA 1.140 56.829 55.803 -0.190 0.000 0.984 4 Q CB -0.944 27.673 28.738 -0.202 0.000 1.204 4 Q HN 0.466 8.776 8.270 0.068 0.000 0.392 5 H N -2.712 116.172 119.070 -0.310 0.000 2.745 5 H HA 0.186 4.416 4.556 -0.543 0.000 0.235 5 H C -1.833 173.426 175.328 -0.115 0.000 1.815 5 H CA -2.380 53.524 56.048 -0.240 0.000 1.321 5 H CB -1.104 28.662 29.762 0.007 0.000 1.716 5 H HN 0.059 8.421 8.280 0.138 0.000 0.546 6 L N 3.604 124.650 121.223 -0.295 0.000 2.366 6 L HA 0.092 4.309 4.340 -0.204 0.000 0.266 6 L C -0.643 176.199 176.870 -0.047 0.000 1.010 6 L CA -0.808 53.914 54.840 -0.195 0.000 0.879 6 L CB -1.345 40.584 42.059 -0.216 0.000 1.228 6 L HN -0.579 7.372 8.230 -0.397 0.041 0.439 7 C N 1.862 121.164 119.300 0.004 0.000 0.168 7 C HA -0.331 4.141 4.460 0.020 0.000 0.017 7 C C 0.459 175.508 174.990 0.098 0.000 0.171 7 C CA 1.201 60.236 59.018 0.028 0.000 0.499 7 C CB 0.316 28.051 27.740 -0.009 0.000 3.212 7 C HN 0.749 8.976 8.230 -0.006 0.000 1.118 8 G N -1.797 107.040 108.800 0.062 0.000 2.212 8 G HA2 -0.231 3.747 3.960 0.031 0.000 0.255 8 G HA3 -0.231 3.799 3.960 0.117 0.000 0.255 8 G C -0.545 174.358 174.900 0.004 0.000 1.062 8 G CA 0.420 45.558 45.100 0.063 0.000 0.815 8 G HN 0.445 8.753 8.290 0.031 0.000 0.497 9 S N -4.769 110.922 115.700 -0.016 0.000 2.929 9 S HA -0.378 4.042 4.470 -0.084 0.000 0.271 9 S C 0.587 175.099 174.600 -0.147 0.000 1.295 9 S CA 0.921 59.060 58.200 -0.101 0.000 1.277 9 S CB -0.210 62.904 63.200 -0.144 0.000 1.557 9 S HN 0.235 8.552 8.310 0.012 0.000 0.666 10 H N 2.119 121.175 119.070 -0.023 0.000 2.317 10 H HA -0.090 4.467 4.556 0.001 0.000 0.304 10 H C 1.503 176.851 175.328 0.033 0.000 1.067 10 H CA 4.462 60.519 56.048 0.014 0.000 1.352 10 H CB 0.303 30.096 29.762 0.051 0.000 1.398 10 H HN -0.683 7.469 8.280 0.119 0.199 0.510 11 L N -3.277 118.062 121.223 0.194 0.000 2.129 11 L HA -0.325 4.145 4.340 0.217 0.000 0.212 11 L C 1.804 178.756 176.870 0.137 0.000 1.087 11 L CA 2.935 57.880 54.840 0.176 0.000 0.757 11 L CB -0.818 41.310 42.059 0.115 0.000 0.896 11 L HN -0.165 8.174 8.230 0.183 0.000 0.434 12 V N -2.295 117.624 119.914 0.009 0.000 2.255 12 V HA -0.410 3.542 4.120 -0.280 0.000 0.243 12 V C 1.804 177.562 176.094 -0.560 0.000 1.038 12 V CA 2.770 64.873 62.300 -0.329 0.000 1.008 12 V CB -0.114 31.456 31.823 -0.422 0.000 0.645 12 V HN -0.829 7.346 8.190 0.013 0.023 0.449 13 E N -0.792 119.140 120.200 -0.447 0.000 2.021 13 E HA -0.407 3.719 4.350 -0.374 0.000 0.200 13 E C 2.714 179.299 176.600 -0.025 0.000 1.015 13 E CA 3.381 59.622 56.400 -0.266 0.000 0.824 13 E CB -0.151 29.446 29.700 -0.171 0.000 0.762 13 E HN -0.353 7.799 8.360 -0.346 0.000 0.454 14 A N -2.551 120.285 122.820 0.027 0.000 2.084 14 A HA -0.214 4.144 4.320 0.064 0.000 0.221 14 A C 1.640 179.270 177.584 0.077 0.000 1.161 14 A CA 2.704 54.778 52.037 0.061 0.000 0.653 14 A CB -0.497 18.533 19.000 0.050 0.000 0.802 14 A HN 0.034 8.205 8.150 0.035 0.000 0.457 15 L N -3.799 117.480 121.223 0.094 0.000 2.554 15 L HA 0.053 4.462 4.340 0.115 0.000 0.225 15 L C 0.522 177.598 176.870 0.343 0.000 1.104 15 L CA 1.133 56.060 54.840 0.145 0.000 0.866 15 L CB 0.977 43.044 42.059 0.012 0.000 1.047 15 L HN -0.574 7.506 8.230 0.039 0.173 0.468 16 Y N -2.481 117.839 120.300 0.032 0.000 2.490 16 Y HA 0.014 4.623 4.550 0.099 0.000 0.281 16 Y C 0.385 176.314 175.900 0.049 0.000 1.174 16 Y CA 0.094 58.230 58.100 0.061 0.000 1.295 16 Y CB -0.107 38.383 38.460 0.050 0.000 1.062 16 Y HN 0.267 8.519 8.280 0.312 0.216 0.522 17 L N -3.620 117.719 121.223 0.193 0.000 3.360 17 L HA 0.134 4.531 4.340 0.095 0.000 0.303 17 L C -0.121 176.796 176.870 0.077 0.000 1.218 17 L CA 0.711 55.618 54.840 0.112 0.000 1.059 17 L CB 0.605 42.725 42.059 0.101 0.000 1.468 17 L HN -0.361 7.909 8.230 0.193 0.076 0.614 18 V N 0.028 119.995 119.914 0.087 0.000 2.690 18 V HA -0.051 4.092 4.120 0.039 0.000 0.240 18 V C 0.862 176.992 176.094 0.060 0.000 1.078 18 V CA 1.769 64.104 62.300 0.059 0.000 1.102 18 V CB 0.835 32.692 31.823 0.057 0.000 0.800 18 V HN -0.650 7.612 8.190 0.120 0.000 0.479 19 C N -0.658 118.693 119.300 0.084 0.000 2.468 19 C HA -0.051 4.447 4.460 0.063 0.000 0.277 19 C C 0.940 175.955 174.990 0.043 0.000 1.400 19 C CA 1.029 60.092 59.018 0.075 0.000 1.770 19 C CB -0.971 26.842 27.740 0.121 0.000 1.905 19 C HN -0.236 8.062 8.230 0.113 0.000 0.519 20 G N -1.008 107.815 108.800 0.038 0.000 2.225 20 G HA2 -0.427 3.541 3.960 0.014 0.000 0.267 20 G HA3 -0.427 3.540 3.960 0.012 0.000 0.267 20 G C -1.459 173.434 174.900 -0.012 0.000 1.024 20 G CA 0.501 45.609 45.100 0.013 0.000 0.784 20 G HN 0.216 8.509 8.290 0.056 0.030 0.507 21 E N -2.758 117.426 120.200 -0.027 0.000 2.416 21 E HA 0.079 4.383 4.350 -0.077 0.000 0.280 21 E C -1.739 174.776 176.600 -0.142 0.000 1.055 21 E CA -0.830 55.528 56.400 -0.071 0.000 0.825 21 E CB 3.098 32.767 29.700 -0.051 0.000 1.312 21 E HN -0.377 7.958 8.360 -0.006 0.022 0.452 22 R N 2.178 122.556 120.500 -0.204 0.000 2.522 22 R HA 0.128 4.210 4.340 -0.430 0.000 0.290 22 R C -0.747 175.298 176.300 -0.424 0.000 1.216 22 R CA -0.143 55.748 56.100 -0.347 0.000 1.250 22 R CB -0.716 29.404 30.300 -0.299 0.000 1.143 22 R HN 0.375 8.547 8.270 -0.163 0.000 0.553 23 G N 5.140 113.576 108.800 -0.606 0.000 1.843 23 G HA2 -0.050 3.440 3.960 -0.784 0.000 0.278 23 G HA3 -0.050 3.713 3.960 -0.328 0.000 0.278 23 G C -1.982 172.658 174.900 -0.433 0.000 1.708 23 G CA -0.352 44.391 45.100 -0.594 0.000 0.918 23 G HN 0.010 7.937 8.290 -0.606 0.000 0.661 24 F N 2.248 122.206 119.950 0.013 0.000 2.894 24 F HA 0.303 4.910 4.527 0.134 0.000 0.332 24 F C -1.662 174.287 175.800 0.250 0.000 1.192 24 F CA -2.671 55.397 58.000 0.114 0.000 0.980 24 F CB 0.036 39.071 39.000 0.058 0.000 1.448 24 F HN -0.542 7.014 8.300 -1.241 0.000 0.514 25 F N -0.049 120.197 119.950 0.493 0.000 2.025 25 F HA -0.000 4.681 4.527 0.257 0.000 0.291 25 F C 1.071 177.173 175.800 0.503 0.000 1.150 25 F CA 0.425 58.641 58.000 0.359 0.000 1.166 25 F CB 0.329 39.472 39.000 0.239 0.000 0.995 25 F HN -0.141 8.626 8.300 0.779 0.000 0.474 26 Y N -0.393 120.123 120.300 0.359 0.000 3.001 26 Y HA -0.266 4.341 4.550 0.095 0.000 0.199 26 Y C -1.280 174.668 175.900 0.080 0.000 1.320 26 Y CA 0.215 58.417 58.100 0.169 0.000 0.974 26 Y CB -1.543 37.052 38.460 0.225 0.000 1.291 26 Y HN -0.277 8.471 8.280 0.781 0.000 0.465 27 T N -1.380 113.219 114.554 0.075 0.000 2.991 27 T HA 0.349 4.691 4.350 -0.012 0.000 0.303 27 T C -2.099 172.596 174.700 -0.008 0.000 1.015 27 T CA -3.049 59.024 62.100 -0.045 0.000 1.007 27 T CB 1.435 70.137 68.868 -0.277 0.000 1.034 27 T HN -0.594 7.738 8.240 0.153 0.000 0.446 28 P HA 0.100 4.521 4.420 0.001 0.000 0.297 28 P C -0.643 176.662 177.300 0.008 0.000 1.303 28 P CA -0.658 62.439 63.100 -0.004 0.000 0.753 28 P CB 0.630 32.321 31.700 -0.014 0.000 1.281 29 K N -2.008 118.400 120.400 0.012 0.000 2.090 29 K HA 0.137 4.473 4.320 0.028 0.000 0.249 29 K C 0.358 176.963 176.600 0.009 0.000 0.995 29 K CA -0.402 55.896 56.287 0.019 0.000 0.914 29 K CB 0.452 32.965 32.500 0.021 0.000 1.057 29 K HN 0.028 8.283 8.250 0.007 0.000 0.462 30 T N 0.000 114.560 114.554 0.010 0.000 3.816 30 T HA 0.000 4.351 4.350 0.002 0.000 0.228 30 T CA 0.000 62.103 62.100 0.006 0.000 1.349 30 T CB 0.000 68.871 68.868 0.005 0.000 0.612 30 T HN 0.000 8.250 8.240 0.016 0.000 0.658