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 1jca_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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.778 175.800 -0.037 0.000 0.967 1 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 1 F CB 0.000 38.975 39.000 -0.041 0.000 1.145 2 V N 3.842 123.462 119.914 -0.489 0.000 2.788 2 V HA 0.063 4.207 4.120 0.040 0.000 0.307 2 V C 0.615 176.635 176.094 -0.123 0.000 1.069 2 V CA 0.331 62.449 62.300 -0.303 0.000 1.173 2 V CB 0.678 32.239 31.823 -0.436 0.000 0.925 2 V HN 0.737 nan 8.190 nan 0.000 0.492 3 N N 3.612 122.261 118.700 -0.085 0.000 2.322 3 N HA 0.076 4.840 4.740 0.040 0.000 0.216 3 N C 0.197 175.666 175.510 -0.069 0.000 1.144 3 N CA -0.042 52.975 53.050 -0.055 0.000 0.830 3 N CB 0.193 38.656 38.487 -0.041 0.000 1.034 3 N HN 0.914 nan 8.380 nan 0.000 0.484 4 Q N -0.895 118.863 119.800 -0.070 0.000 2.195 4 Q HA 0.274 4.638 4.340 0.040 0.000 0.250 4 Q C -0.561 175.410 176.000 -0.047 0.000 0.988 4 Q CA -0.639 55.145 55.803 -0.032 0.000 0.911 4 Q CB 0.812 29.543 28.738 -0.011 0.000 1.258 4 Q HN 0.161 nan 8.270 nan 0.000 0.475 5 H N 0.851 119.923 119.070 0.004 0.000 2.819 5 H HA 0.212 4.790 4.556 0.037 0.000 0.303 5 H C -0.687 174.660 175.328 0.032 0.000 1.058 5 H CA -0.026 56.036 56.048 0.023 0.000 1.471 5 H CB 0.453 30.230 29.762 0.024 0.000 1.480 5 H HN 0.415 nan 8.280 nan 0.000 0.517 6 L N 4.657 125.960 121.223 0.134 0.000 2.262 6 L HA 0.254 4.618 4.340 0.040 0.000 0.288 6 L C -0.171 176.778 176.870 0.131 0.000 1.035 6 L CA -0.283 54.629 54.840 0.121 0.000 0.820 6 L CB 0.709 42.832 42.059 0.107 0.000 1.204 6 L HN 0.580 nan 8.230 nan 0.000 0.424 7 C N 1.553 120.939 119.300 0.143 0.000 2.973 7 C HA 0.882 5.366 4.460 0.040 0.000 0.329 7 C C 1.212 176.238 174.990 0.060 0.000 1.327 7 C CA 0.080 59.165 59.018 0.111 0.000 1.632 7 C CB 1.152 28.954 27.740 0.103 0.000 2.098 7 C HN 1.060 nan 8.230 nan 0.000 0.469 8 G N 1.889 110.706 108.800 0.028 0.000 2.634 8 G HA2 -0.332 3.652 3.960 0.040 0.000 0.309 8 G HA3 -0.332 3.652 3.960 0.040 0.000 0.309 8 G C 1.152 175.966 174.900 -0.144 0.000 1.265 8 G CA 1.288 46.360 45.100 -0.047 0.000 0.998 8 G HN 1.669 nan 8.290 nan 0.000 0.551 9 S N -0.700 114.858 115.700 -0.236 0.000 2.481 9 S HA -0.030 4.464 4.470 0.040 0.000 0.231 9 S C 1.761 176.239 174.600 -0.203 0.000 0.996 9 S CA 1.742 59.794 58.200 -0.246 0.000 0.942 9 S CB -0.303 62.752 63.200 -0.242 0.000 0.768 9 S HN 0.709 nan 8.310 nan 0.000 0.520 10 H N 0.904 119.941 119.070 -0.055 0.000 2.428 10 H HA 0.170 4.712 4.556 -0.023 0.000 0.296 10 H C 2.063 177.364 175.328 -0.044 0.000 1.062 10 H CA 1.165 57.189 56.048 -0.039 0.000 1.350 10 H CB -0.530 29.221 29.762 -0.019 0.000 1.403 10 H HN 0.378 nan 8.280 nan 0.000 0.533 11 L N 0.605 121.852 121.223 0.041 0.000 2.093 11 L HA -0.087 4.277 4.340 0.040 0.000 0.208 11 L C 2.203 178.988 176.870 -0.141 0.000 1.085 11 L CA 1.038 55.870 54.840 -0.013 0.000 0.755 11 L CB -0.549 41.516 42.059 0.010 0.000 0.904 11 L HN -0.046 nan 8.230 nan 0.000 0.435 12 V N -0.646 119.118 119.914 -0.250 0.000 2.548 12 V HA -0.172 3.972 4.120 0.040 0.000 0.249 12 V C 2.536 178.499 176.094 -0.218 0.000 1.055 12 V CA 1.551 63.659 62.300 -0.320 0.000 1.065 12 V CB -0.469 31.147 31.823 -0.346 0.000 0.681 12 V HN 0.434 nan 8.190 nan 0.000 0.462 13 E N 0.415 120.561 120.200 -0.090 0.000 2.216 13 E HA -0.020 4.354 4.350 0.040 0.000 0.192 13 E C 2.114 178.743 176.600 0.049 0.000 0.988 13 E CA 1.110 57.517 56.400 0.011 0.000 0.834 13 E CB -0.281 29.445 29.700 0.044 0.000 0.772 13 E HN 0.516 nan 8.360 nan 0.000 0.479 14 A N 0.409 123.243 122.820 0.024 0.000 1.855 14 A HA -0.126 4.218 4.320 0.040 0.000 0.215 14 A C 2.207 179.739 177.584 -0.086 0.000 1.191 14 A CA 1.280 53.380 52.037 0.106 0.000 0.613 14 A CB -0.814 18.289 19.000 0.172 0.000 0.829 14 A HN 0.314 nan 8.150 nan 0.000 0.442 15 L N -1.915 119.128 121.223 -0.300 0.000 2.127 15 L HA -0.236 4.128 4.340 0.040 0.000 0.211 15 L C 2.587 179.060 176.870 -0.662 0.000 1.089 15 L CA 1.796 56.278 54.840 -0.596 0.000 0.757 15 L CB -0.581 40.873 42.059 -1.009 0.000 0.899 15 L HN 0.619 nan 8.230 nan 0.000 0.434 16 Y N 0.220 120.154 120.300 -0.611 0.000 2.200 16 Y HA -0.264 4.318 4.550 0.053 0.000 0.290 16 Y C 2.286 178.141 175.900 -0.075 0.000 1.137 16 Y CA 1.571 59.545 58.100 -0.211 0.000 1.163 16 Y CB -0.104 38.338 38.460 -0.030 0.000 0.988 16 Y HN 0.046 nan 8.280 nan 0.000 0.518 17 L N -0.707 120.459 121.223 -0.095 0.000 2.005 17 L HA -0.104 4.260 4.340 0.040 0.000 0.207 17 L C 2.297 179.079 176.870 -0.146 0.000 1.072 17 L CA 1.666 56.446 54.840 -0.100 0.000 0.744 17 L CB -1.111 40.991 42.059 0.073 0.000 0.895 17 L HN 0.091 nan 8.230 nan 0.000 0.433 18 V N -0.885 118.922 119.914 -0.179 0.000 2.392 18 V HA -0.352 3.792 4.120 0.040 0.000 0.249 18 V C 2.457 178.437 176.094 -0.191 0.000 1.059 18 V CA 1.932 64.082 62.300 -0.250 0.000 1.051 18 V CB -0.658 30.919 31.823 -0.409 0.000 0.658 18 V HN 0.680 nan 8.190 nan 0.000 0.455 19 C N -1.402 117.797 119.300 -0.169 0.000 2.541 19 C HA 0.513 4.997 4.460 0.040 0.000 0.284 19 C C 2.104 177.041 174.990 -0.088 0.000 1.341 19 C CA 0.146 59.110 59.018 -0.089 0.000 1.732 19 C CB -0.639 27.104 27.740 0.004 0.000 2.126 19 C HN 0.787 nan 8.230 nan 0.000 0.505 20 G N 1.256 109.959 108.800 -0.161 0.000 2.557 20 G HA2 -0.355 3.629 3.960 0.040 0.000 0.292 20 G HA3 -0.355 3.629 3.960 0.040 0.000 0.292 20 G C 0.460 175.300 174.900 -0.099 0.000 1.162 20 G CA 0.782 45.762 45.100 -0.200 0.000 0.964 20 G HN 0.476 nan 8.290 nan 0.000 0.541 21 E N 1.116 121.283 120.200 -0.056 0.000 2.516 21 E HA 0.159 4.533 4.350 0.040 0.000 0.199 21 E C 2.549 179.155 176.600 0.011 0.000 1.069 21 E CA 0.600 56.991 56.400 -0.014 0.000 0.876 21 E CB 0.021 29.713 29.700 -0.013 0.000 0.843 21 E HN 0.487 nan 8.360 nan 0.000 0.530 22 R N -0.144 120.368 120.500 0.019 0.000 2.140 22 R HA 0.156 4.520 4.340 0.040 0.000 0.213 22 R C 1.007 177.358 176.300 0.086 0.000 1.059 22 R CA 0.597 56.724 56.100 0.045 0.000 1.000 22 R CB 0.116 30.441 30.300 0.040 0.000 0.910 22 R HN 0.190 nan 8.270 nan 0.000 0.455 23 G N 0.732 109.608 108.800 0.127 0.000 2.725 23 G HA2 -0.252 3.732 3.960 0.040 0.000 0.220 23 G HA3 -0.252 3.732 3.960 0.040 0.000 0.220 23 G C -0.342 174.761 174.900 0.337 0.000 1.357 23 G CA -0.125 45.100 45.100 0.208 0.000 0.866 23 G HN 0.349 nan 8.290 nan 0.000 0.548 24 F N -2.792 117.217 119.950 0.099 0.000 2.831 24 F HA 0.840 5.389 4.527 0.036 0.000 0.318 24 F C -0.675 175.253 175.800 0.213 0.000 1.174 24 F CA -1.532 56.523 58.000 0.093 0.000 0.918 24 F CB 1.160 40.155 39.000 -0.009 0.000 1.364 24 F HN 1.193 nan 8.300 nan 0.000 0.475 25 F N 0.533 120.648 119.950 0.276 0.000 2.547 25 F HA 0.681 5.234 4.527 0.044 0.000 0.316 25 F C -2.000 174.016 175.800 0.360 0.000 1.121 25 F CA -1.441 56.662 58.000 0.171 0.000 0.911 25 F CB 1.426 40.479 39.000 0.089 0.000 1.179 25 F HN 0.685 nan 8.300 nan 0.000 0.443 26 Y N 3.440 123.899 120.300 0.266 0.000 2.388 26 Y HA 0.586 5.171 4.550 0.058 0.000 0.328 26 Y C -0.730 175.282 175.900 0.187 0.000 0.963 26 Y CA -1.067 57.156 58.100 0.205 0.000 1.240 26 Y CB 1.550 40.164 38.460 0.257 0.000 1.118 26 Y HN 0.829 nan 8.280 nan 0.000 0.484 27 T N 5.186 119.658 114.554 -0.137 0.000 2.991 27 T HA 0.335 4.709 4.350 0.040 0.000 0.347 27 T C -2.110 172.406 174.700 -0.306 0.000 1.122 27 T CA -1.561 60.437 62.100 -0.169 0.000 1.062 27 T CB 1.269 70.172 68.868 0.058 0.000 1.043 27 T HN 0.594 nan 8.240 nan 0.000 0.491 28 P HA 0.195 nan 4.420 nan 0.000 0.253 28 P C -0.030 177.186 177.300 -0.140 0.000 1.260 28 P CA -0.254 62.625 63.100 -0.368 0.000 0.800 28 P CB 0.412 31.839 31.700 -0.455 0.000 1.162 29 K N 0.313 120.653 120.400 -0.099 0.000 2.144 29 K HA 0.338 4.682 4.320 0.040 0.000 0.270 29 K C 0.476 177.063 176.600 -0.022 0.000 1.005 29 K CA -0.024 56.236 56.287 -0.046 0.000 0.932 29 K CB 1.195 33.673 32.500 -0.037 0.000 1.021 29 K HN -0.041 nan 8.250 nan 0.000 0.462 30 T N 0.000 114.547 114.554 -0.011 0.000 3.816 30 T HA 0.000 4.374 4.350 0.040 0.000 0.228 30 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 30 T CB 0.000 68.870 68.868 0.002 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658