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 1ai0_1_J 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 4.537 4.527 0.016 0.000 0.279 1 F C 0.000 175.815 175.800 0.025 0.000 0.967 1 F CA 0.000 58.010 58.000 0.017 0.000 1.383 1 F CB 0.000 39.010 39.000 0.016 0.000 1.145 2 V N 3.048 123.044 119.914 0.136 0.000 3.032 2 V HA -0.102 4.142 4.120 0.206 0.000 0.307 2 V C -0.626 175.566 176.094 0.164 0.000 1.097 2 V CA 0.855 63.246 62.300 0.152 0.000 1.191 2 V CB 0.750 32.612 31.823 0.065 0.000 0.964 2 V HN -0.386 7.800 8.190 -0.005 0.000 0.494 3 N N 4.181 122.983 118.700 0.169 0.000 2.488 3 N HA -0.114 4.698 4.740 0.120 0.000 0.320 3 N C 1.070 176.661 175.510 0.135 0.000 0.849 3 N CA 1.275 54.405 53.050 0.134 0.000 1.241 3 N CB 0.472 39.028 38.487 0.114 0.000 2.389 3 N HN 0.012 8.507 8.380 0.192 0.000 1.185 4 Q N 1.205 121.094 119.800 0.150 0.000 2.172 4 Q HA -0.152 4.253 4.340 0.109 0.000 0.200 4 Q C 1.858 177.950 176.000 0.155 0.000 0.964 4 Q CA 3.522 59.406 55.803 0.136 0.000 0.855 4 Q CB 0.186 29.002 28.738 0.130 0.000 0.918 4 Q HN 0.382 8.752 8.270 0.167 0.000 0.444 5 H N -0.073 119.051 119.070 0.090 0.000 2.389 5 H HA -0.162 4.439 4.556 0.075 0.000 0.299 5 H C 1.718 177.087 175.328 0.068 0.000 1.081 5 H CA 3.198 59.290 56.048 0.074 0.000 1.345 5 H CB -0.211 29.589 29.762 0.062 0.000 1.393 5 H HN 0.154 8.587 8.280 0.280 0.015 0.520 6 L N -3.259 118.054 121.223 0.150 0.000 2.341 6 L HA -0.095 4.278 4.340 0.055 0.000 0.214 6 L C 1.591 178.548 176.870 0.145 0.000 1.115 6 L CA 1.427 56.337 54.840 0.117 0.000 0.820 6 L CB -0.436 41.719 42.059 0.160 0.000 0.944 6 L HN -0.286 8.068 8.230 0.206 0.000 0.452 7 C N 0.280 119.654 119.300 0.124 0.000 2.457 7 C HA -0.266 4.288 4.460 0.156 0.000 0.278 7 C C 2.098 177.154 174.990 0.111 0.000 1.309 7 C CA 2.926 62.019 59.018 0.125 0.000 1.735 7 C CB -1.455 26.339 27.740 0.090 0.000 1.992 7 C HN -0.015 8.163 8.230 0.117 0.121 0.493 8 G N -1.869 106.967 108.800 0.060 0.000 2.484 8 G HA2 -0.189 3.860 3.960 0.149 0.000 0.218 8 G HA3 -0.189 3.796 3.960 0.042 0.000 0.218 8 G C 0.671 175.512 174.900 -0.097 0.000 1.130 8 G CA 1.717 46.844 45.100 0.044 0.000 0.784 8 G HN -0.012 8.304 8.290 0.043 0.000 0.543 9 S N 0.567 116.199 115.700 -0.113 0.000 2.496 9 S HA -0.127 4.206 4.470 -0.229 0.000 0.224 9 S C 1.203 175.709 174.600 -0.157 0.000 0.996 9 S CA 2.245 60.338 58.200 -0.180 0.000 0.927 9 S CB 0.032 63.114 63.200 -0.198 0.000 0.774 9 S HN -0.634 7.484 8.310 -0.070 0.150 0.524 10 H N 1.038 120.080 119.070 -0.047 0.000 2.535 10 H HA -0.046 4.498 4.556 -0.021 0.000 0.273 10 H C 1.287 176.603 175.328 -0.019 0.000 0.983 10 H CA 3.000 59.034 56.048 -0.023 0.000 1.238 10 H CB 0.568 30.325 29.762 -0.008 0.000 1.412 10 H HN -0.637 7.564 8.280 0.127 0.155 0.562 11 L N -3.094 118.180 121.223 0.084 0.000 2.200 11 L HA -0.080 4.296 4.340 0.061 0.000 0.200 11 L C 1.547 178.419 176.870 0.003 0.000 1.072 11 L CA 2.085 56.965 54.840 0.065 0.000 0.787 11 L CB 0.039 42.181 42.059 0.137 0.000 0.957 11 L HN -0.602 7.521 8.230 0.066 0.147 0.459 12 V N -4.164 115.708 119.914 -0.070 0.000 2.278 12 V HA -0.512 3.555 4.120 -0.090 0.000 0.251 12 V C 1.471 177.571 176.094 0.010 0.000 1.062 12 V CA 3.319 65.556 62.300 -0.105 0.000 1.038 12 V CB -0.985 30.707 31.823 -0.217 0.000 0.646 12 V HN -0.606 7.514 8.190 -0.117 0.000 0.447 13 E N 0.045 120.261 120.200 0.028 0.000 2.110 13 E HA -0.333 4.274 4.350 0.429 0.000 0.193 13 E C 1.571 178.205 176.600 0.056 0.000 0.988 13 E CA 2.799 59.304 56.400 0.175 0.000 0.804 13 E CB -0.371 29.359 29.700 0.049 0.000 0.745 13 E HN -0.540 7.796 8.360 -0.039 0.001 0.458 14 A N -3.317 119.481 122.820 -0.037 0.000 2.411 14 A HA 0.004 4.217 4.320 -0.178 0.000 0.251 14 A C -0.633 176.840 177.584 -0.185 0.000 1.317 14 A CA 0.717 52.682 52.037 -0.120 0.000 0.904 14 A CB -0.944 18.026 19.000 -0.051 0.000 0.993 14 A HN -0.564 7.483 8.150 -0.009 0.098 0.504 15 L N -2.316 118.766 121.223 -0.236 0.000 2.614 15 L HA 0.097 4.278 4.340 -0.264 0.000 0.185 15 L C 0.946 177.483 176.870 -0.556 0.000 1.098 15 L CA 1.082 55.714 54.840 -0.348 0.000 0.852 15 L CB 1.392 43.245 42.059 -0.342 0.000 1.213 15 L HN -0.365 7.568 8.230 -0.155 0.203 0.491 16 Y N -2.234 117.582 120.300 -0.806 0.000 2.333 16 Y HA -0.359 3.686 4.550 -0.841 0.000 0.290 16 Y C 1.345 177.085 175.900 -0.267 0.000 1.144 16 Y CA 2.367 60.058 58.100 -0.681 0.000 1.228 16 Y CB -1.013 37.181 38.460 -0.443 0.000 0.985 16 Y HN -0.605 7.473 8.280 -0.337 0.000 0.542 17 L N -1.194 119.254 121.223 -1.292 0.000 2.056 17 L HA -0.391 3.442 4.340 -0.844 0.000 0.207 17 L C 1.849 178.473 176.870 -0.409 0.000 1.078 17 L CA 2.418 56.726 54.840 -0.887 0.000 0.749 17 L CB -0.226 41.366 42.059 -0.779 0.000 0.901 17 L HN -0.586 6.774 8.230 -1.406 0.026 0.433 18 V N -1.388 118.323 119.914 -0.339 0.000 2.282 18 V HA -0.513 3.507 4.120 -0.167 0.000 0.249 18 V C 2.094 178.103 176.094 -0.141 0.000 1.057 18 V CA 3.104 65.285 62.300 -0.197 0.000 1.032 18 V CB -0.735 30.986 31.823 -0.171 0.000 0.645 18 V HN -0.749 7.202 8.190 -0.399 0.000 0.447 19 C N -2.771 116.448 119.300 -0.136 0.000 2.413 19 C HA -0.324 4.122 4.460 -0.024 0.000 0.277 19 C C 0.967 175.937 174.990 -0.033 0.000 1.228 19 C CA 2.692 61.684 59.018 -0.043 0.000 1.731 19 C CB -0.694 27.060 27.740 0.025 0.000 2.042 19 C HN -0.437 7.675 8.230 -0.197 0.000 0.468 20 G N -1.972 106.794 108.800 -0.057 0.000 2.397 20 G HA2 -0.222 3.754 3.960 -0.070 0.000 0.211 20 G HA3 -0.222 3.724 3.960 -0.022 0.000 0.211 20 G C -1.006 173.910 174.900 0.026 0.000 1.077 20 G CA 0.399 45.479 45.100 -0.034 0.000 0.649 20 G HN -0.356 7.873 8.290 -0.102 0.000 0.511 21 E N -1.219 119.018 120.200 0.062 0.000 2.406 21 E HA 0.050 4.482 4.350 0.136 0.000 0.215 21 E C -0.974 175.684 176.600 0.098 0.000 1.082 21 E CA 0.511 56.969 56.400 0.096 0.000 0.855 21 E CB -0.257 29.484 29.700 0.069 0.000 0.945 21 E HN 0.105 8.422 8.360 0.057 0.077 0.430 22 R N -0.837 119.734 120.500 0.120 0.000 2.144 22 R HA 0.232 4.628 4.340 0.092 0.000 0.195 22 R C -0.760 175.633 176.300 0.156 0.000 1.077 22 R CA 0.806 56.976 56.100 0.116 0.000 1.120 22 R CB 1.543 31.904 30.300 0.102 0.000 1.060 22 R HN 0.327 8.678 8.270 0.134 0.000 0.520 23 G N -2.602 106.339 108.800 0.236 0.000 2.317 23 G HA2 -0.175 3.976 3.960 0.317 0.000 0.445 23 G HA3 -0.175 3.892 3.960 0.178 0.000 0.445 23 G C -2.049 173.091 174.900 0.400 0.000 1.486 23 G CA -0.634 44.633 45.100 0.278 0.000 0.991 23 G HN -0.436 8.005 8.290 0.251 0.000 0.660 24 F N -0.750 119.274 119.950 0.124 0.000 2.779 24 F HA 0.177 4.751 4.527 0.078 0.000 0.316 24 F C -2.574 173.317 175.800 0.152 0.000 1.164 24 F CA -1.449 56.581 58.000 0.050 0.000 0.924 24 F CB 0.914 39.868 39.000 -0.077 0.000 1.348 24 F HN -0.279 7.964 8.300 -0.094 0.000 0.467 25 F N -1.501 118.489 119.950 0.067 0.000 2.551 25 F HA 0.390 4.773 4.527 -0.239 0.000 0.316 25 F C -1.748 174.159 175.800 0.179 0.000 1.089 25 F CA -1.160 56.817 58.000 -0.038 0.000 0.915 25 F CB 1.438 40.432 39.000 -0.011 0.000 1.186 25 F HN -0.228 7.487 8.300 -0.974 0.000 0.456 26 Y N 3.934 124.302 120.300 0.114 0.000 2.555 26 Y HA 0.197 4.819 4.550 0.121 0.000 0.326 26 Y C -1.084 174.891 175.900 0.126 0.000 0.984 26 Y CA -0.474 57.706 58.100 0.133 0.000 1.298 26 Y CB 0.313 38.867 38.460 0.157 0.000 1.094 26 Y HN 0.302 8.725 8.280 0.238 0.000 0.500 27 T N 8.956 123.447 114.554 -0.105 0.000 2.934 27 T HA 0.312 4.690 4.350 0.047 0.000 0.328 27 T C -2.413 172.195 174.700 -0.153 0.000 1.068 27 T CA -2.387 59.693 62.100 -0.033 0.000 1.018 27 T CB 0.464 69.368 68.868 0.060 0.000 1.009 27 T HN 0.114 8.257 8.240 -0.162 0.000 0.471 28 P HA 0.228 4.536 4.420 -0.187 0.000 0.279 28 P C -1.204 176.082 177.300 -0.024 0.000 1.318 28 P CA -0.504 62.532 63.100 -0.105 0.000 0.819 28 P CB 0.422 32.131 31.700 0.016 0.000 0.927 29 K N 2.603 122.985 120.400 -0.030 0.000 2.597 29 K HA 0.198 4.521 4.320 0.005 0.000 0.282 29 K C -0.798 175.798 176.600 -0.007 0.000 0.975 29 K CA -0.520 55.764 56.287 -0.005 0.000 0.867 29 K CB 2.188 34.688 32.500 0.001 0.000 1.465 29 K HN 0.308 8.527 8.250 -0.053 0.000 0.417 30 T N 0.000 114.554 114.554 -0.000 0.000 3.816 30 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 30 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 30 T CB 0.000 68.869 68.868 0.001 0.000 0.612 30 T HN 0.000 8.242 8.240 0.004 0.000 0.658