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 3mth_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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.780 175.800 -0.033 0.000 0.967 1 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 1 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 2 V N 1.922 121.483 119.914 -0.589 0.000 2.872 2 V HA 0.282 4.374 4.120 -0.047 0.000 0.307 2 V C -0.282 175.804 176.094 -0.015 0.000 1.072 2 V CA -0.213 61.921 62.300 -0.277 0.000 1.148 2 V CB 0.984 32.623 31.823 -0.306 0.000 0.954 2 V HN 0.774 nan 8.190 nan 0.000 0.490 3 N N 3.442 122.125 118.700 -0.029 0.000 2.816 3 N HA 0.399 5.110 4.740 -0.047 0.000 0.236 3 N C -0.530 174.935 175.510 -0.074 0.000 1.076 3 N CA -0.429 52.611 53.050 -0.015 0.000 0.902 3 N CB 0.548 39.026 38.487 -0.016 0.000 1.149 3 N HN 1.020 nan 8.380 nan 0.000 0.506 4 Q N 0.634 120.380 119.800 -0.090 0.000 2.685 4 Q HA 0.271 4.583 4.340 -0.047 0.000 0.301 4 Q C -1.314 174.579 176.000 -0.177 0.000 0.924 4 Q CA -0.835 54.880 55.803 -0.147 0.000 0.755 4 Q CB 0.992 29.684 28.738 -0.076 0.000 1.470 4 Q HN 0.326 nan 8.270 nan 0.000 0.434 5 H N 1.268 120.339 119.070 0.002 0.000 2.955 5 H HA 0.283 4.809 4.556 -0.050 0.000 0.290 5 H C -0.598 174.740 175.328 0.016 0.000 1.047 5 H CA 0.361 56.418 56.048 0.014 0.000 1.484 5 H CB 0.240 30.007 29.762 0.010 0.000 1.501 5 H HN 0.315 nan 8.280 nan 0.000 0.521 6 L N 4.632 125.924 121.223 0.115 0.000 2.280 6 L HA 0.299 4.611 4.340 -0.047 0.000 0.287 6 L C -0.244 176.702 176.870 0.127 0.000 1.023 6 L CA -0.334 54.569 54.840 0.106 0.000 0.819 6 L CB 0.986 43.104 42.059 0.099 0.000 1.212 6 L HN 0.574 nan 8.230 nan 0.000 0.420 7 C N 1.697 121.084 119.300 0.143 0.000 2.971 7 C HA 0.870 5.302 4.460 -0.047 0.000 0.310 7 C C 1.187 176.247 174.990 0.115 0.000 1.285 7 C CA -0.026 59.072 59.018 0.133 0.000 1.593 7 C CB 1.156 28.968 27.740 0.121 0.000 2.076 7 C HN 1.074 nan 8.230 nan 0.000 0.472 8 G N 2.243 111.093 108.800 0.083 0.000 2.651 8 G HA2 -0.344 3.588 3.960 -0.047 0.000 0.315 8 G HA3 -0.344 3.588 3.960 -0.047 0.000 0.315 8 G C 1.267 176.099 174.900 -0.113 0.000 1.258 8 G CA 1.372 46.477 45.100 0.008 0.000 1.002 8 G HN 1.637 nan 8.290 nan 0.000 0.551 9 S N -0.771 114.825 115.700 -0.174 0.000 2.447 9 S HA -0.108 4.334 4.470 -0.047 0.000 0.233 9 S C 1.779 176.211 174.600 -0.280 0.000 1.006 9 S CA 1.939 59.982 58.200 -0.263 0.000 0.957 9 S CB -0.438 62.583 63.200 -0.298 0.000 0.773 9 S HN 0.709 nan 8.310 nan 0.000 0.507 10 H N 0.702 119.738 119.070 -0.057 0.000 2.395 10 H HA 0.124 4.663 4.556 -0.028 0.000 0.299 10 H C 2.143 177.440 175.328 -0.051 0.000 1.070 10 H CA 1.333 57.356 56.048 -0.042 0.000 1.356 10 H CB -0.428 29.322 29.762 -0.019 0.000 1.401 10 H HN 0.346 nan 8.280 nan 0.000 0.524 11 L N 1.524 122.770 121.223 0.038 0.000 2.056 11 L HA -0.119 4.192 4.340 -0.047 0.000 0.207 11 L C 2.614 179.389 176.870 -0.158 0.000 1.078 11 L CA 1.290 56.117 54.840 -0.021 0.000 0.749 11 L CB -0.881 41.191 42.059 0.021 0.000 0.901 11 L HN 0.153 nan 8.230 nan 0.000 0.433 12 V N -3.253 116.501 119.914 -0.267 0.000 2.427 12 V HA -0.127 3.965 4.120 -0.047 0.000 0.248 12 V C 2.345 178.281 176.094 -0.264 0.000 1.051 12 V CA 1.516 63.608 62.300 -0.346 0.000 1.048 12 V CB -0.847 30.807 31.823 -0.282 0.000 0.666 12 V HN 0.398 nan 8.190 nan 0.000 0.456 13 E N 1.252 121.373 120.200 -0.131 0.000 2.106 13 E HA -0.060 4.262 4.350 -0.047 0.000 0.192 13 E C 2.415 179.026 176.600 0.018 0.000 0.984 13 E CA 1.694 58.080 56.400 -0.024 0.000 0.806 13 E CB -0.593 29.103 29.700 -0.006 0.000 0.750 13 E HN 0.722 nan 8.360 nan 0.000 0.458 14 A N 1.003 123.824 122.820 0.002 0.000 1.898 14 A HA -0.118 4.174 4.320 -0.047 0.000 0.216 14 A C 2.388 179.933 177.584 -0.065 0.000 1.181 14 A CA 0.970 53.054 52.037 0.079 0.000 0.620 14 A CB -0.654 18.450 19.000 0.173 0.000 0.819 14 A HN 0.178 nan 8.150 nan 0.000 0.442 15 L N -2.191 118.863 121.223 -0.281 0.000 2.046 15 L HA -0.193 4.118 4.340 -0.047 0.000 0.208 15 L C 2.562 179.108 176.870 -0.539 0.000 1.077 15 L CA 1.732 56.230 54.840 -0.570 0.000 0.747 15 L CB -0.648 40.727 42.059 -1.140 0.000 0.896 15 L HN 0.564 nan 8.230 nan 0.000 0.432 16 Y N 0.485 120.454 120.300 -0.552 0.000 2.081 16 Y HA -0.339 4.190 4.550 -0.035 0.000 0.280 16 Y C 2.380 178.270 175.900 -0.016 0.000 1.163 16 Y CA 1.974 60.011 58.100 -0.104 0.000 1.135 16 Y CB -0.306 38.159 38.460 0.009 0.000 0.970 16 Y HN 0.053 nan 8.280 nan 0.000 0.498 17 L N -0.187 121.011 121.223 -0.042 0.000 2.027 17 L HA -0.092 4.219 4.340 -0.047 0.000 0.206 17 L C 2.589 179.418 176.870 -0.068 0.000 1.074 17 L CA 2.038 56.843 54.840 -0.059 0.000 0.745 17 L CB -1.124 40.980 42.059 0.074 0.000 0.898 17 L HN 0.304 nan 8.230 nan 0.000 0.433 18 V N -3.376 116.498 119.914 -0.067 0.000 2.591 18 V HA -0.179 3.913 4.120 -0.047 0.000 0.249 18 V C 2.219 178.256 176.094 -0.095 0.000 1.053 18 V CA 1.620 63.861 62.300 -0.100 0.000 1.068 18 V CB -1.179 30.523 31.823 -0.202 0.000 0.689 18 V HN 0.529 nan 8.190 nan 0.000 0.462 19 C N 1.032 120.282 119.300 -0.084 0.000 2.468 19 C HA 0.456 4.888 4.460 -0.047 0.000 0.277 19 C C 2.231 177.204 174.990 -0.028 0.000 1.400 19 C CA 0.345 59.352 59.018 -0.018 0.000 1.770 19 C CB -1.514 26.280 27.740 0.090 0.000 1.905 19 C HN 1.073 nan 8.230 nan 0.000 0.519 20 G N 1.767 110.507 108.800 -0.101 0.000 2.634 20 G HA2 -0.326 3.606 3.960 -0.047 0.000 0.309 20 G HA3 -0.326 3.606 3.960 -0.047 0.000 0.309 20 G C 0.751 175.601 174.900 -0.083 0.000 1.265 20 G CA 0.738 45.758 45.100 -0.134 0.000 0.998 20 G HN 0.524 nan 8.290 nan 0.000 0.551 21 E N 1.371 121.543 120.200 -0.046 0.000 2.347 21 E HA -0.093 4.228 4.350 -0.047 0.000 0.196 21 E C 2.467 179.075 176.600 0.014 0.000 1.008 21 E CA 1.206 57.597 56.400 -0.014 0.000 0.852 21 E CB -0.115 29.580 29.700 -0.008 0.000 0.783 21 E HN 0.734 nan 8.360 nan 0.000 0.505 22 R N 1.356 121.870 120.500 0.024 0.000 2.115 22 R HA 0.074 4.385 4.340 -0.047 0.000 0.230 22 R C 1.372 177.715 176.300 0.071 0.000 1.111 22 R CA 0.692 56.820 56.100 0.045 0.000 0.976 22 R CB -0.535 29.796 30.300 0.052 0.000 0.870 22 R HN 0.165 nan 8.270 nan 0.000 0.445 23 G N 0.959 109.822 108.800 0.105 0.000 2.760 23 G HA2 -0.162 3.770 3.960 -0.047 0.000 0.246 23 G HA3 -0.162 3.770 3.960 -0.047 0.000 0.246 23 G C -0.417 174.635 174.900 0.252 0.000 1.359 23 G CA -0.235 44.950 45.100 0.142 0.000 0.861 23 G HN 0.381 nan 8.290 nan 0.000 0.541 24 F N -2.403 117.600 119.950 0.088 0.000 2.715 24 F HA 0.868 5.366 4.527 -0.049 0.000 0.318 24 F C -0.586 175.314 175.800 0.167 0.000 1.141 24 F CA -2.004 56.036 58.000 0.066 0.000 0.950 24 F CB 1.072 40.059 39.000 -0.022 0.000 1.374 24 F HN 1.140 nan 8.300 nan 0.000 0.477 25 F N 0.606 120.727 119.950 0.285 0.000 2.507 25 F HA 0.675 5.176 4.527 -0.043 0.000 0.325 25 F C -1.850 174.168 175.800 0.364 0.000 1.116 25 F CA -1.590 56.517 58.000 0.178 0.000 0.930 25 F CB 1.327 40.377 39.000 0.082 0.000 1.146 25 F HN 0.657 nan 8.300 nan 0.000 0.447 26 Y N 3.566 124.041 120.300 0.292 0.000 2.478 26 Y HA 0.548 5.081 4.550 -0.029 0.000 0.329 26 Y C -0.622 175.400 175.900 0.204 0.000 0.967 26 Y CA -0.978 57.258 58.100 0.227 0.000 1.255 26 Y CB 1.315 39.941 38.460 0.276 0.000 1.103 26 Y HN 0.817 nan 8.280 nan 0.000 0.497 27 T N 5.224 119.656 114.554 -0.202 0.000 3.150 27 T HA 0.279 4.601 4.350 -0.047 0.000 0.383 27 T C -2.145 172.376 174.700 -0.299 0.000 1.313 27 T CA -1.636 60.359 62.100 -0.175 0.000 1.235 27 T CB 1.142 70.054 68.868 0.074 0.000 1.088 27 T HN 0.476 nan 8.240 nan 0.000 0.556 28 P HA 0.018 nan 4.420 nan 0.000 0.226 28 P C 1.209 178.434 177.300 -0.124 0.000 1.153 28 P CA 0.507 63.413 63.100 -0.324 0.000 0.777 28 P CB 0.362 31.889 31.700 -0.289 0.000 0.794 29 K N 0.053 120.396 120.400 -0.095 0.000 2.103 29 K HA 0.089 4.380 4.320 -0.047 0.000 0.204 29 K C 1.524 178.110 176.600 -0.024 0.000 1.052 29 K CA 0.421 56.683 56.287 -0.042 0.000 0.945 29 K CB -0.521 31.960 32.500 -0.031 0.000 0.722 29 K HN 0.121 nan 8.250 nan 0.000 0.443 30 A N 0.000 122.807 122.820 -0.021 0.000 2.254 30 A HA 0.000 4.292 4.320 -0.047 0.000 0.244 30 A CA 0.000 52.039 52.037 0.004 0.000 0.836 30 A CB 0.000 19.020 19.000 0.033 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486