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 2r36_1_D 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 0.000 175.788 175.800 -0.020 0.000 0.967 1 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 1 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 2 V N 2.105 122.087 119.914 0.113 0.000 3.040 2 V HA 0.280 4.387 4.120 -0.022 0.000 0.312 2 V C -0.748 175.314 176.094 -0.054 0.000 1.115 2 V CA -1.211 61.103 62.300 0.025 0.000 0.998 2 V CB 1.922 33.753 31.823 0.013 0.000 1.042 2 V HN 0.323 nan 8.190 nan 0.000 0.433 3 N N 2.730 121.393 118.700 -0.062 0.000 2.225 3 N HA 0.001 4.728 4.740 -0.022 0.000 0.257 3 N C -0.652 174.772 175.510 -0.144 0.000 1.252 3 N CA 0.355 53.342 53.050 -0.105 0.000 0.833 3 N CB 0.283 38.710 38.487 -0.100 0.000 1.068 3 N HN 0.779 nan 8.380 nan 0.000 0.468 4 Q N -0.144 119.555 119.800 -0.168 0.000 2.534 4 Q HA 0.347 4.674 4.340 -0.022 0.000 0.290 4 Q C -1.343 174.586 176.000 -0.119 0.000 0.991 4 Q CA -0.675 55.023 55.803 -0.175 0.000 0.783 4 Q CB 1.416 30.065 28.738 -0.148 0.000 1.470 4 Q HN 0.572 nan 8.270 nan 0.000 0.406 5 H N 1.149 120.174 119.070 -0.075 0.000 2.723 5 H HA 0.343 4.884 4.556 -0.025 0.000 0.294 5 H C -0.846 174.447 175.328 -0.059 0.000 1.079 5 H CA -0.088 55.927 56.048 -0.056 0.000 1.411 5 H CB 0.155 29.894 29.762 -0.039 0.000 1.439 5 H HN 0.341 nan 8.280 nan 0.000 0.474 6 L N 4.681 125.958 121.223 0.090 0.000 2.277 6 L HA 0.315 4.642 4.340 -0.022 0.000 0.284 6 L C -0.405 176.510 176.870 0.074 0.000 1.028 6 L CA -0.290 54.581 54.840 0.053 0.000 0.835 6 L CB 0.549 42.614 42.059 0.010 0.000 1.215 6 L HN 0.510 nan 8.230 nan 0.000 0.425 7 C N 2.290 121.653 119.300 0.104 0.000 2.626 7 C HA 0.888 5.335 4.460 -0.022 0.000 0.310 7 C C 1.086 176.153 174.990 0.128 0.000 1.191 7 C CA -0.012 59.065 59.018 0.098 0.000 1.517 7 C CB 0.918 28.693 27.740 0.059 0.000 2.102 7 C HN 1.096 nan 8.230 nan 0.000 0.479 8 G N 2.831 111.686 108.800 0.093 0.000 2.536 8 G HA2 -0.313 3.634 3.960 -0.022 0.000 0.280 8 G HA3 -0.313 3.634 3.960 -0.022 0.000 0.280 8 G C 1.225 176.098 174.900 -0.044 0.000 1.152 8 G CA 1.041 46.165 45.100 0.039 0.000 0.970 8 G HN 1.540 nan 8.290 nan 0.000 0.549 9 S N -0.399 115.212 115.700 -0.149 0.000 2.453 9 S HA -0.031 4.426 4.470 -0.022 0.000 0.231 9 S C 1.745 176.200 174.600 -0.243 0.000 1.005 9 S CA 1.792 59.849 58.200 -0.238 0.000 0.949 9 S CB -0.435 62.581 63.200 -0.307 0.000 0.774 9 S HN 0.736 nan 8.310 nan 0.000 0.510 10 H N 0.527 119.580 119.070 -0.029 0.000 2.462 10 H HA 0.168 4.713 4.556 -0.019 0.000 0.292 10 H C 2.023 177.329 175.328 -0.036 0.000 1.049 10 H CA 1.136 57.168 56.048 -0.027 0.000 1.334 10 H CB -0.215 29.536 29.762 -0.018 0.000 1.404 10 H HN 0.365 nan 8.280 nan 0.000 0.544 11 L N 1.417 122.679 121.223 0.065 0.000 2.072 11 L HA -0.100 4.228 4.340 -0.022 0.000 0.205 11 L C 2.463 179.305 176.870 -0.047 0.000 1.079 11 L CA 0.950 55.807 54.840 0.028 0.000 0.752 11 L CB -0.438 41.675 42.059 0.090 0.000 0.906 11 L HN 0.114 nan 8.230 nan 0.000 0.436 12 V N -4.115 115.737 119.914 -0.103 0.000 2.871 12 V HA -0.073 4.034 4.120 -0.022 0.000 0.256 12 V C 2.180 178.242 176.094 -0.053 0.000 1.082 12 V CA 1.319 63.540 62.300 -0.132 0.000 1.105 12 V CB -0.805 30.892 31.823 -0.211 0.000 0.713 12 V HN 0.465 nan 8.190 nan 0.000 0.473 13 E N 1.086 121.264 120.200 -0.036 0.000 2.072 13 E HA -0.030 4.307 4.350 -0.022 0.000 0.191 13 E C 2.349 178.978 176.600 0.047 0.000 0.985 13 E CA 1.381 57.794 56.400 0.021 0.000 0.801 13 E CB -0.323 29.384 29.700 0.012 0.000 0.750 13 E HN 0.703 nan 8.360 nan 0.000 0.452 14 A N 0.593 123.410 122.820 -0.005 0.000 1.930 14 A HA -0.118 4.189 4.320 -0.022 0.000 0.217 14 A C 2.095 179.612 177.584 -0.111 0.000 1.175 14 A CA 0.791 52.814 52.037 -0.024 0.000 0.627 14 A CB -0.459 18.514 19.000 -0.045 0.000 0.815 14 A HN 0.193 nan 8.150 nan 0.000 0.443 15 L N -1.956 119.110 121.223 -0.261 0.000 2.093 15 L HA -0.180 4.147 4.340 -0.022 0.000 0.208 15 L C 2.552 179.030 176.870 -0.654 0.000 1.085 15 L CA 1.674 56.130 54.840 -0.640 0.000 0.755 15 L CB -0.458 40.920 42.059 -1.135 0.000 0.904 15 L HN 0.641 nan 8.230 nan 0.000 0.435 16 Y N 0.324 120.396 120.300 -0.381 0.000 2.145 16 Y HA -0.249 4.296 4.550 -0.008 0.000 0.286 16 Y C 2.259 178.157 175.900 -0.002 0.000 1.145 16 Y CA 1.572 59.667 58.100 -0.010 0.000 1.148 16 Y CB -0.144 38.374 38.460 0.097 0.000 0.981 16 Y HN 0.013 nan 8.280 nan 0.000 0.507 17 L N -1.216 119.967 121.223 -0.067 0.000 2.156 17 L HA -0.145 4.182 4.340 -0.022 0.000 0.208 17 L C 2.137 178.937 176.870 -0.117 0.000 1.095 17 L CA 0.735 55.518 54.840 -0.094 0.000 0.770 17 L CB -0.318 41.772 42.059 0.051 0.000 0.914 17 L HN 0.164 nan 8.230 nan 0.000 0.439 18 V N -1.816 118.035 119.914 -0.106 0.000 2.685 18 V HA -0.166 3.941 4.120 -0.022 0.000 0.244 18 V C 2.146 178.186 176.094 -0.089 0.000 1.054 18 V CA 1.110 63.369 62.300 -0.069 0.000 1.076 18 V CB 0.561 32.365 31.823 -0.032 0.000 0.725 18 V HN 0.499 nan 8.190 nan 0.000 0.467 19 C N -0.686 118.544 119.300 -0.116 0.000 2.518 19 C HA 0.534 4.981 4.460 -0.022 0.000 0.283 19 C C 1.927 176.889 174.990 -0.048 0.000 1.351 19 C CA 0.192 59.181 59.018 -0.050 0.000 1.745 19 C CB -0.564 27.190 27.740 0.023 0.000 2.107 19 C HN 0.770 nan 8.230 nan 0.000 0.502 20 G N 0.941 109.665 108.800 -0.126 0.000 2.523 20 G HA2 -0.271 3.676 3.960 -0.022 0.000 0.271 20 G HA3 -0.271 3.676 3.960 -0.022 0.000 0.271 20 G C 0.687 175.529 174.900 -0.097 0.000 1.146 20 G CA 0.509 45.504 45.100 -0.175 0.000 0.961 20 G HN 0.334 nan 8.290 nan 0.000 0.549 21 E N 0.961 121.129 120.200 -0.053 0.000 2.347 21 E HA -0.001 4.336 4.350 -0.022 0.000 0.196 21 E C 2.765 179.373 176.600 0.013 0.000 1.008 21 E CA 0.795 57.187 56.400 -0.014 0.000 0.852 21 E CB -0.030 29.664 29.700 -0.010 0.000 0.783 21 E HN 0.531 nan 8.360 nan 0.000 0.505 22 R N 0.071 120.584 120.500 0.020 0.000 2.070 22 R HA -0.029 4.298 4.340 -0.022 0.000 0.233 22 R C 1.149 177.488 176.300 0.064 0.000 1.137 22 R CA 1.034 57.158 56.100 0.040 0.000 0.945 22 R CB -0.128 30.197 30.300 0.042 0.000 0.845 22 R HN 0.166 nan 8.270 nan 0.000 0.430 23 G N -0.429 108.436 108.800 0.108 0.000 2.612 23 G HA2 0.002 3.949 3.960 -0.022 0.000 0.686 23 G HA3 0.002 3.949 3.960 -0.022 0.000 0.686 23 G C -0.817 174.214 174.900 0.219 0.000 1.274 23 G CA -0.449 44.718 45.100 0.112 0.000 0.849 23 G HN 0.314 nan 8.290 nan 0.000 0.595 24 F N -1.616 118.349 119.950 0.026 0.000 2.693 24 F HA 0.826 5.337 4.527 -0.028 0.000 0.309 24 F C -0.524 175.306 175.800 0.050 0.000 1.129 24 F CA -2.097 55.879 58.000 -0.040 0.000 0.948 24 F CB 0.821 39.752 39.000 -0.116 0.000 1.315 24 F HN 1.083 nan 8.300 nan 0.000 0.447 25 F N 0.883 120.978 119.950 0.240 0.000 2.470 25 F HA 0.773 5.289 4.527 -0.018 0.000 0.329 25 F C -1.668 174.344 175.800 0.352 0.000 1.072 25 F CA -1.589 56.511 58.000 0.167 0.000 0.989 25 F CB 1.441 40.501 39.000 0.100 0.000 1.193 25 F HN 0.676 nan 8.300 nan 0.000 0.481 26 Y N 1.805 122.323 120.300 0.363 0.000 2.327 26 Y HA 0.547 5.092 4.550 -0.008 0.000 0.325 26 Y C -1.189 174.862 175.900 0.251 0.000 0.999 26 Y CA -0.774 57.499 58.100 0.289 0.000 1.195 26 Y CB 1.679 40.282 38.460 0.239 0.000 1.132 26 Y HN 0.857 nan 8.280 nan 0.000 0.455 27 T N 5.582 120.048 114.554 -0.147 0.000 2.906 27 T HA 0.307 4.644 4.350 -0.022 0.000 0.302 27 T C -2.267 172.239 174.700 -0.323 0.000 1.002 27 T CA -1.513 60.484 62.100 -0.171 0.000 0.988 27 T CB 1.626 70.490 68.868 -0.007 0.000 0.972 27 T HN 0.473 nan 8.240 nan 0.000 0.447 28 P HA 0.122 nan 4.420 nan 0.000 0.227 28 P C 0.207 177.436 177.300 -0.117 0.000 1.161 28 P CA 0.424 63.358 63.100 -0.276 0.000 0.788 28 P CB 0.424 32.028 31.700 -0.159 0.000 0.822 29 K N 0.825 121.177 120.400 -0.081 0.000 2.432 29 K HA 0.378 4.685 4.320 -0.022 0.000 0.226 29 K C -0.430 176.146 176.600 -0.039 0.000 1.057 29 K CA 0.168 56.428 56.287 -0.045 0.000 1.034 29 K CB 0.859 33.343 32.500 -0.028 0.000 1.561 29 K HN 0.049 nan 8.250 nan 0.000 0.492 30 T N 0.000 114.532 114.554 -0.036 0.000 3.816 30 T HA 0.000 4.337 4.350 -0.022 0.000 0.228 30 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 30 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658