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 3bxq_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQRLCGSH 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 4.524 4.527 -0.004 0.000 0.279 1 F C 0.000 175.797 175.800 -0.004 0.000 0.967 1 F CA 0.000 57.997 58.000 -0.004 0.000 1.383 1 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 2 V N -0.569 119.476 119.914 0.218 0.000 3.141 2 V HA 0.413 4.585 4.120 0.088 0.000 0.312 2 V C -1.687 174.455 176.094 0.080 0.000 1.157 2 V CA -1.066 61.298 62.300 0.108 0.000 1.041 2 V CB 2.974 34.839 31.823 0.070 0.000 1.071 2 V HN 0.145 8.498 8.190 0.271 0.000 0.441 3 N N 1.799 120.528 118.700 0.049 0.000 2.445 3 N HA 0.179 4.936 4.740 0.028 0.000 0.264 3 N C -1.574 173.948 175.510 0.020 0.000 1.227 3 N CA 0.048 53.116 53.050 0.030 0.000 0.963 3 N CB 1.426 39.927 38.487 0.023 0.000 1.188 3 N HN 0.520 8.926 8.380 0.044 0.000 0.491 4 Q N -0.553 119.254 119.800 0.010 0.000 2.756 4 Q HA 0.089 4.430 4.340 0.002 0.000 0.295 4 Q C -1.859 174.141 176.000 -0.000 0.000 0.903 4 Q CA -0.645 55.159 55.803 0.002 0.000 0.768 4 Q CB 1.802 30.539 28.738 -0.002 0.000 1.472 4 Q HN 0.132 8.407 8.270 0.009 0.000 0.416 5 R N 1.294 121.790 120.500 -0.007 0.000 2.265 5 R HA 0.391 4.735 4.340 0.007 0.000 0.319 5 R C -0.948 175.351 176.300 -0.003 0.000 1.006 5 R CA -0.220 55.879 56.100 -0.002 0.000 0.880 5 R CB 0.394 30.690 30.300 -0.006 0.000 1.077 5 R HN 0.195 8.456 8.270 -0.014 0.000 0.454 6 L N 4.449 125.685 121.223 0.023 0.000 2.372 6 L HA 0.269 4.638 4.340 0.048 0.000 0.273 6 L C -1.047 175.876 176.870 0.089 0.000 0.989 6 L CA -0.606 54.267 54.840 0.054 0.000 0.841 6 L CB 1.359 43.447 42.059 0.049 0.000 1.225 6 L HN 0.190 8.436 8.230 0.026 0.000 0.414 7 C N 3.001 122.378 119.300 0.129 0.000 2.454 7 C HA 0.319 4.844 4.460 0.108 0.000 0.336 7 C C 0.667 175.747 174.990 0.150 0.000 1.189 7 C CA -0.984 58.113 59.018 0.132 0.000 1.877 7 C CB 2.329 30.137 27.740 0.113 0.000 2.348 7 C HN 0.682 9.001 8.230 0.148 0.000 0.508 8 G N 1.920 110.781 108.800 0.102 0.000 2.634 8 G HA2 -0.451 3.551 3.960 0.069 0.000 0.309 8 G HA3 -0.451 3.516 3.960 0.012 0.000 0.309 8 G C 0.752 175.621 174.900 -0.052 0.000 1.265 8 G CA 1.774 46.898 45.100 0.039 0.000 0.998 8 G HN 0.160 8.516 8.290 0.110 0.000 0.551 9 S N 2.917 118.508 115.700 -0.181 0.000 2.442 9 S HA -0.284 4.038 4.470 -0.246 0.000 0.236 9 S C 1.970 176.416 174.600 -0.257 0.000 1.007 9 S CA 2.441 60.482 58.200 -0.265 0.000 0.965 9 S CB -0.130 62.886 63.200 -0.306 0.000 0.773 9 S HN 0.192 8.390 8.310 -0.186 0.000 0.504 10 H N 2.630 121.675 119.070 -0.041 0.000 2.421 10 H HA -0.118 4.417 4.556 -0.036 0.000 0.298 10 H C 2.138 177.441 175.328 -0.041 0.000 1.087 10 H CA 2.591 58.619 56.048 -0.033 0.000 1.330 10 H CB -0.399 29.353 29.762 -0.016 0.000 1.388 10 H HN -0.310 7.747 8.280 -0.314 0.034 0.526 11 L N -0.162 121.100 121.223 0.066 0.000 2.056 11 L HA -0.196 4.163 4.340 0.032 0.000 0.207 11 L C 1.232 178.060 176.870 -0.070 0.000 1.078 11 L CA 2.770 57.629 54.840 0.032 0.000 0.749 11 L CB -0.377 41.750 42.059 0.113 0.000 0.901 11 L HN -0.564 7.692 8.230 0.068 0.015 0.433 12 V N -0.598 119.227 119.914 -0.148 0.000 2.407 12 V HA -0.606 3.336 4.120 -0.296 0.000 0.248 12 V C 1.859 177.866 176.094 -0.145 0.000 1.055 12 V CA 4.668 66.832 62.300 -0.226 0.000 1.049 12 V CB -0.401 31.252 31.823 -0.283 0.000 0.662 12 V HN -0.817 7.205 8.190 -0.154 0.077 0.455 13 E N -0.208 119.946 120.200 -0.076 0.000 2.072 13 E HA -0.312 4.058 4.350 0.033 0.000 0.191 13 E C 1.754 178.370 176.600 0.027 0.000 0.985 13 E CA 2.591 58.994 56.400 0.005 0.000 0.801 13 E CB -0.634 29.075 29.700 0.015 0.000 0.750 13 E HN -0.140 8.074 8.360 -0.086 0.095 0.452 14 A N -0.360 122.439 122.820 -0.035 0.000 1.902 14 A HA -0.205 4.093 4.320 -0.036 0.000 0.217 14 A C 2.292 179.781 177.584 -0.159 0.000 1.181 14 A CA 3.096 55.093 52.037 -0.067 0.000 0.623 14 A CB -0.757 18.208 19.000 -0.058 0.000 0.818 14 A HN -0.238 7.812 8.150 -0.032 0.081 0.443 15 L N -1.785 119.254 121.223 -0.307 0.000 2.046 15 L HA -0.399 3.709 4.340 -0.386 0.000 0.208 15 L C 2.061 178.628 176.870 -0.505 0.000 1.077 15 L CA 3.147 57.637 54.840 -0.583 0.000 0.747 15 L CB -0.354 40.983 42.059 -1.203 0.000 0.896 15 L HN 0.055 8.112 8.230 -0.289 0.000 0.432 16 Y N 0.080 120.132 120.300 -0.414 0.000 2.128 16 Y HA -0.425 4.299 4.550 0.290 0.000 0.284 16 Y C 1.710 177.610 175.900 -0.001 0.000 1.154 16 Y CA 3.661 61.769 58.100 0.014 0.000 1.149 16 Y CB -0.113 38.404 38.460 0.094 0.000 0.976 16 Y HN -0.212 7.945 8.280 -0.206 0.000 0.505 17 L N -3.320 117.838 121.223 -0.109 0.000 2.056 17 L HA -0.395 3.766 4.340 -0.299 0.000 0.207 17 L C 2.102 178.855 176.870 -0.195 0.000 1.078 17 L CA 2.487 57.223 54.840 -0.174 0.000 0.749 17 L CB -0.017 42.021 42.059 -0.035 0.000 0.901 17 L HN -0.391 7.869 8.230 0.050 0.000 0.433 18 V N -2.230 117.578 119.914 -0.177 0.000 2.379 18 V HA -0.320 3.687 4.120 -0.189 0.000 0.245 18 V C 1.889 177.908 176.094 -0.126 0.000 1.044 18 V CA 3.791 65.988 62.300 -0.172 0.000 1.036 18 V CB -0.086 31.629 31.823 -0.180 0.000 0.664 18 V HN -0.143 7.945 8.190 -0.171 0.000 0.453 19 C N -2.448 116.794 119.300 -0.097 0.000 2.485 19 C HA -0.102 4.353 4.460 -0.008 0.000 0.278 19 C C 1.160 176.127 174.990 -0.038 0.000 1.356 19 C CA 2.053 61.066 59.018 -0.008 0.000 1.747 19 C CB -1.200 26.628 27.740 0.147 0.000 2.001 19 C HN 0.197 8.353 8.230 -0.124 0.000 0.501 20 G N 0.531 109.240 108.800 -0.153 0.000 2.596 20 G HA2 -0.468 3.249 3.960 -0.405 0.000 0.295 20 G HA3 -0.468 3.398 3.960 -0.156 0.000 0.295 20 G C -0.321 174.531 174.900 -0.080 0.000 1.240 20 G CA 1.545 46.523 45.100 -0.203 0.000 0.985 20 G HN -0.162 7.988 8.290 -0.233 0.000 0.555 21 E N 2.882 123.054 120.200 -0.046 0.000 2.331 21 E HA -0.227 4.126 4.350 0.005 0.000 0.199 21 E C 1.588 178.198 176.600 0.017 0.000 1.008 21 E CA 2.181 58.578 56.400 -0.005 0.000 0.843 21 E CB -0.521 29.178 29.700 -0.002 0.000 0.761 21 E HN 0.327 8.653 8.360 -0.058 0.000 0.507 22 R N -2.611 117.904 120.500 0.025 0.000 2.148 22 R HA -0.196 4.168 4.340 0.039 0.000 0.227 22 R C 1.072 177.418 176.300 0.077 0.000 1.103 22 R CA 0.804 56.934 56.100 0.049 0.000 0.983 22 R CB 0.447 30.778 30.300 0.052 0.000 0.874 22 R HN -0.515 7.709 8.270 0.010 0.051 0.451 23 G N -0.920 107.939 108.800 0.099 0.000 2.828 23 G HA2 -0.273 3.720 3.960 0.055 0.000 0.463 23 G HA3 -0.273 3.692 3.960 0.008 0.000 0.463 23 G C -2.291 172.746 174.900 0.228 0.000 1.394 23 G CA -0.323 44.825 45.100 0.079 0.000 0.862 23 G HN -0.451 7.877 8.290 0.097 0.021 0.540 24 F N -4.839 115.179 119.950 0.113 0.000 2.773 24 F HA 0.293 4.953 4.527 0.220 0.000 0.314 24 F C -2.199 173.733 175.800 0.220 0.000 1.160 24 F CA -1.111 56.997 58.000 0.181 0.000 0.920 24 F CB 0.833 39.912 39.000 0.132 0.000 1.323 24 F HN -0.450 7.584 8.300 -0.444 0.000 0.457 25 F N 1.020 121.167 119.950 0.329 0.000 2.482 25 F HA 0.301 4.892 4.527 0.106 0.000 0.331 25 F C -1.139 174.910 175.800 0.415 0.000 1.115 25 F CA -0.913 57.223 58.000 0.227 0.000 0.955 25 F CB 2.147 41.216 39.000 0.116 0.000 1.136 25 F HN 0.059 8.783 8.300 0.707 0.000 0.452 26 Y N 5.410 125.901 120.300 0.319 0.000 2.369 26 Y HA 0.164 4.879 4.550 0.275 0.000 0.337 26 Y C -1.004 175.004 175.900 0.180 0.000 0.961 26 Y CA -0.543 57.720 58.100 0.272 0.000 1.186 26 Y CB 0.406 39.025 38.460 0.265 0.000 1.139 26 Y HN 0.284 8.743 8.280 0.298 0.000 0.494 27 T N 9.102 123.520 114.554 -0.228 0.000 3.068 27 T HA 0.300 4.556 4.350 -0.157 0.000 0.364 27 T C -2.299 172.220 174.700 -0.302 0.000 1.161 27 T CA -2.375 59.610 62.100 -0.192 0.000 1.155 27 T CB 0.280 69.156 68.868 0.013 0.000 1.060 27 T HN 0.085 8.220 8.240 -0.175 0.000 0.513 28 P HA 0.154 4.415 4.420 -0.265 0.000 0.274 28 P C -1.095 176.132 177.300 -0.122 0.000 1.246 28 P CA -0.562 62.374 63.100 -0.273 0.000 0.795 28 P CB 0.855 32.407 31.700 -0.245 0.000 1.006 29 K N 0.224 120.578 120.400 -0.076 0.000 2.230 29 K HA -0.045 4.251 4.320 -0.040 0.000 0.253 29 K C 0.913 177.496 176.600 -0.027 0.000 1.008 29 K CA -0.279 55.983 56.287 -0.041 0.000 0.910 29 K CB 0.379 32.863 32.500 -0.027 0.000 0.994 29 K HN 0.034 8.239 8.250 -0.076 0.000 0.495 30 T N 0.000 114.544 114.554 -0.016 0.000 3.816 30 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 30 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 30 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 30 T HN 0.000 8.230 8.240 -0.016 0.000 0.658