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 3fhp_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 4.515 4.527 -0.019 0.000 0.279 1 F C 0.000 175.786 175.800 -0.023 0.000 0.967 1 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 1 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 2 V N -0.522 119.500 119.914 0.179 0.000 3.166 2 V HA 0.482 4.637 4.120 0.057 0.000 0.317 2 V C -1.770 174.349 176.094 0.042 0.000 1.136 2 V CA -1.153 61.193 62.300 0.076 0.000 1.035 2 V CB 2.395 34.245 31.823 0.045 0.000 1.110 2 V HN -0.018 8.307 8.190 0.226 0.000 0.450 3 N N 1.535 120.238 118.700 0.004 0.000 2.443 3 N HA 0.269 4.989 4.740 -0.033 0.000 0.295 3 N C -1.393 174.083 175.510 -0.056 0.000 1.076 3 N CA -0.238 52.792 53.050 -0.034 0.000 0.919 3 N CB 0.759 39.215 38.487 -0.051 0.000 1.176 3 N HN 0.084 8.465 8.380 0.002 0.000 0.487 4 Q N -0.008 119.742 119.800 -0.084 0.000 2.648 4 Q HA 0.131 4.421 4.340 -0.083 0.000 0.300 4 Q C -1.515 174.407 176.000 -0.131 0.000 0.954 4 Q CA -0.725 55.028 55.803 -0.084 0.000 0.757 4 Q CB 2.767 31.489 28.738 -0.028 0.000 1.482 4 Q HN 0.155 8.371 8.270 -0.090 0.000 0.437 5 H N 1.173 120.230 119.070 -0.021 0.000 2.552 5 H HA 0.241 4.791 4.556 -0.010 0.000 0.311 5 H C -0.979 174.335 175.328 -0.023 0.000 1.071 5 H CA -0.085 55.953 56.048 -0.017 0.000 1.307 5 H CB 0.495 30.247 29.762 -0.017 0.000 1.416 5 H HN 0.241 8.574 8.280 0.088 0.000 0.464 6 L N 5.205 126.489 121.223 0.102 0.000 2.377 6 L HA 0.245 4.618 4.340 0.056 0.000 0.270 6 L C -1.391 175.531 176.870 0.087 0.000 0.991 6 L CA -0.788 54.092 54.840 0.066 0.000 0.851 6 L CB 0.694 42.766 42.059 0.022 0.000 1.218 6 L HN 0.177 8.469 8.230 0.103 0.000 0.420 7 C N 2.439 121.803 119.300 0.108 0.000 2.563 7 C HA 0.250 4.770 4.460 0.098 0.000 0.314 7 C C 0.144 175.204 174.990 0.116 0.000 1.199 7 C CA -0.600 58.483 59.018 0.107 0.000 1.564 7 C CB 2.728 30.521 27.740 0.089 0.000 2.173 7 C HN 0.552 8.845 8.230 0.105 0.000 0.485 8 G N 4.781 113.625 108.800 0.074 0.000 2.536 8 G HA2 -0.355 3.633 3.960 0.046 0.000 0.280 8 G HA3 -0.355 3.618 3.960 0.021 0.000 0.280 8 G C 0.766 175.615 174.900 -0.085 0.000 1.152 8 G CA 1.386 46.498 45.100 0.020 0.000 0.970 8 G HN 0.193 8.539 8.290 0.094 0.000 0.549 9 S N 4.070 119.677 115.700 -0.156 0.000 2.453 9 S HA -0.110 4.227 4.470 -0.222 0.000 0.231 9 S C 1.913 176.369 174.600 -0.241 0.000 1.005 9 S CA 2.539 60.598 58.200 -0.234 0.000 0.949 9 S CB -0.680 62.363 63.200 -0.262 0.000 0.774 9 S HN 0.455 8.675 8.310 -0.151 0.000 0.510 10 H N 2.208 121.236 119.070 -0.070 0.000 2.423 10 H HA -0.169 4.355 4.556 -0.054 0.000 0.297 10 H C 1.732 177.008 175.328 -0.087 0.000 1.075 10 H CA 3.323 59.336 56.048 -0.060 0.000 1.342 10 H CB -0.416 29.327 29.762 -0.032 0.000 1.395 10 H HN -0.679 7.454 8.280 -0.190 0.033 0.530 11 L N -1.678 119.544 121.223 -0.000 0.000 2.056 11 L HA -0.149 4.165 4.340 -0.043 0.000 0.207 11 L C 1.341 178.083 176.870 -0.213 0.000 1.078 11 L CA 2.561 57.354 54.840 -0.078 0.000 0.749 11 L CB -0.182 41.849 42.059 -0.046 0.000 0.901 11 L HN -0.432 7.699 8.230 0.014 0.108 0.433 12 V N -5.222 114.507 119.914 -0.310 0.000 2.809 12 V HA -0.409 3.387 4.120 -0.540 0.000 0.256 12 V C 1.741 177.695 176.094 -0.232 0.000 1.080 12 V CA 3.746 65.813 62.300 -0.389 0.000 1.102 12 V CB -0.654 30.946 31.823 -0.372 0.000 0.705 12 V HN -0.783 7.144 8.190 -0.274 0.098 0.475 13 E N 0.553 120.678 120.200 -0.126 0.000 2.152 13 E HA -0.313 4.054 4.350 0.028 0.000 0.192 13 E C 2.094 178.693 176.600 -0.003 0.000 0.983 13 E CA 3.067 59.455 56.400 -0.020 0.000 0.818 13 E CB -0.403 29.291 29.700 -0.009 0.000 0.758 13 E HN -0.407 7.845 8.360 -0.132 0.028 0.467 14 A N 0.225 122.998 122.820 -0.079 0.000 1.898 14 A HA -0.189 4.094 4.320 -0.062 0.000 0.216 14 A C 2.000 179.472 177.584 -0.186 0.000 1.181 14 A CA 3.065 55.041 52.037 -0.102 0.000 0.620 14 A CB -0.656 18.283 19.000 -0.102 0.000 0.819 14 A HN -0.430 7.672 8.150 -0.081 0.000 0.442 15 L N -2.408 118.610 121.223 -0.341 0.000 2.083 15 L HA -0.386 3.686 4.340 -0.446 0.000 0.209 15 L C 2.184 178.786 176.870 -0.446 0.000 1.083 15 L CA 2.925 57.404 54.840 -0.602 0.000 0.752 15 L CB -0.295 41.011 42.059 -1.255 0.000 0.899 15 L HN -0.318 7.705 8.230 -0.345 0.000 0.433 16 Y N 0.039 120.152 120.300 -0.312 0.000 2.200 16 Y HA -0.355 4.400 4.550 0.342 0.000 0.290 16 Y C 1.764 177.674 175.900 0.016 0.000 1.137 16 Y CA 3.257 61.395 58.100 0.063 0.000 1.163 16 Y CB -0.016 38.508 38.460 0.107 0.000 0.988 16 Y HN -0.313 7.783 8.280 -0.147 0.095 0.518 17 L N -1.501 119.648 121.223 -0.123 0.000 2.056 17 L HA -0.302 3.875 4.340 -0.273 0.000 0.207 17 L C 1.458 178.208 176.870 -0.200 0.000 1.078 17 L CA 2.854 57.585 54.840 -0.181 0.000 0.749 17 L CB 0.034 42.055 42.059 -0.063 0.000 0.901 17 L HN -0.541 7.700 8.230 0.018 0.000 0.433 18 V N -2.522 117.285 119.914 -0.179 0.000 2.346 18 V HA -0.355 3.659 4.120 -0.178 0.000 0.244 18 V C 1.441 177.455 176.094 -0.133 0.000 1.037 18 V CA 3.417 65.614 62.300 -0.171 0.000 1.029 18 V CB 0.432 32.146 31.823 -0.181 0.000 0.663 18 V HN -0.479 7.604 8.190 -0.177 0.000 0.454 19 C N -2.452 116.789 119.300 -0.099 0.000 2.500 19 C HA -0.052 4.395 4.460 -0.022 0.000 0.279 19 C C 0.816 175.779 174.990 -0.047 0.000 1.288 19 C CA 1.442 60.452 59.018 -0.014 0.000 1.710 19 C CB -0.608 27.221 27.740 0.147 0.000 2.052 19 C HN -0.154 8.004 8.230 -0.119 0.000 0.488 20 G N 0.127 108.841 108.800 -0.143 0.000 2.602 20 G HA2 -0.462 3.269 3.960 -0.531 0.000 0.310 20 G HA3 -0.462 3.368 3.960 -0.216 0.000 0.310 20 G C 0.590 175.436 174.900 -0.090 0.000 1.183 20 G CA 1.944 46.896 45.100 -0.246 0.000 0.979 20 G HN -0.249 7.846 8.290 -0.166 0.096 0.545 21 E N 4.074 124.239 120.200 -0.058 0.000 2.338 21 E HA -0.192 4.158 4.350 0.001 0.000 0.197 21 E C 0.995 177.598 176.600 0.006 0.000 1.007 21 E CA 1.832 58.225 56.400 -0.013 0.000 0.849 21 E CB -0.741 28.951 29.700 -0.013 0.000 0.774 21 E HN 0.469 8.783 8.360 -0.077 0.000 0.506 22 R N -1.469 119.038 120.500 0.012 0.000 2.189 22 R HA -0.112 4.243 4.340 0.025 0.000 0.218 22 R C 0.521 176.851 176.300 0.050 0.000 1.074 22 R CA 0.348 56.467 56.100 0.032 0.000 0.991 22 R CB 0.336 30.658 30.300 0.037 0.000 0.883 22 R HN -0.549 7.673 8.270 -0.002 0.047 0.457 23 G N -1.284 107.550 108.800 0.058 0.000 2.829 23 G HA2 -0.266 3.669 3.960 -0.042 0.000 0.628 23 G HA3 -0.266 3.684 3.960 -0.017 0.000 0.628 23 G C -2.325 172.655 174.900 0.133 0.000 1.412 23 G CA -0.350 44.761 45.100 0.018 0.000 0.864 23 G HN -0.674 7.627 8.290 0.063 0.026 0.544 24 F N -4.373 115.629 119.950 0.086 0.000 2.779 24 F HA 0.342 4.913 4.527 0.072 0.000 0.316 24 F C -1.985 173.915 175.800 0.167 0.000 1.164 24 F CA -1.215 56.823 58.000 0.063 0.000 0.924 24 F CB 1.502 40.479 39.000 -0.038 0.000 1.348 24 F HN -0.414 7.595 8.300 -0.485 0.000 0.467 25 F N -1.618 118.603 119.950 0.452 0.000 2.547 25 F HA 0.352 5.031 4.527 0.253 0.000 0.316 25 F C -1.850 174.214 175.800 0.440 0.000 1.121 25 F CA -1.454 56.743 58.000 0.327 0.000 0.911 25 F CB 2.229 41.319 39.000 0.149 0.000 1.179 25 F HN -0.161 8.119 8.300 -0.033 0.000 0.443 26 Y N 5.692 126.215 120.300 0.372 0.000 2.402 26 Y HA 0.138 4.744 4.550 0.094 0.000 0.332 26 Y C -0.898 175.133 175.900 0.218 0.000 0.960 26 Y CA -0.985 57.247 58.100 0.220 0.000 1.228 26 Y CB 0.674 39.275 38.460 0.235 0.000 1.120 26 Y HN 0.185 8.821 8.280 0.593 0.000 0.491 27 T N 5.656 120.144 114.554 -0.110 0.000 3.241 27 T HA 0.464 4.717 4.350 -0.161 0.000 0.387 27 T C -1.154 173.396 174.700 -0.250 0.000 1.451 27 T CA -3.348 58.679 62.100 -0.122 0.000 1.363 27 T CB 0.190 69.128 68.868 0.116 0.000 1.074 27 T HN 0.105 8.310 8.240 -0.058 0.000 0.598 28 P HA -0.101 4.166 4.420 -0.254 0.000 0.220 28 P C 0.395 177.620 177.300 -0.126 0.000 1.148 28 P CA 1.817 64.739 63.100 -0.296 0.000 0.803 28 P CB 0.089 31.606 31.700 -0.305 0.000 0.782 29 K N -2.459 117.881 120.400 -0.100 0.000 2.283 29 K HA -0.149 4.148 4.320 -0.039 0.000 0.202 29 K C 0.444 177.028 176.600 -0.027 0.000 1.048 29 K CA 0.201 56.459 56.287 -0.048 0.000 0.948 29 K CB -0.609 31.870 32.500 -0.036 0.000 0.742 29 K HN 0.063 8.204 8.250 -0.128 0.032 0.458 30 A N 0.000 122.807 122.820 -0.022 0.000 2.254 30 A HA 0.000 4.323 4.320 0.005 0.000 0.244 30 A CA 0.000 52.041 52.037 0.006 0.000 0.836 30 A CB 0.000 19.026 19.000 0.043 0.000 0.831 30 A HN 0.000 7.980 8.150 -0.038 0.147 0.486