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 2zpp_1_B 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 4.514 4.527 -0.022 0.000 0.279 1 F C 0.000 175.783 175.800 -0.029 0.000 0.967 1 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 1 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 2 V N -5.110 114.499 119.914 -0.507 0.000 3.590 2 V HA 0.052 3.995 4.120 -0.295 0.000 0.265 2 V C -0.637 175.337 176.094 -0.199 0.000 1.239 2 V CA 0.240 62.307 62.300 -0.388 0.000 1.117 2 V CB 0.438 31.955 31.823 -0.510 0.000 0.818 2 V HN -0.417 7.456 8.190 -0.528 0.000 0.451 3 N N 1.828 120.436 118.700 -0.155 0.000 3.124 3 N HA 0.057 4.717 4.740 -0.134 0.000 0.284 3 N C -1.148 174.305 175.510 -0.095 0.000 1.209 3 N CA 0.366 53.346 53.050 -0.118 0.000 1.149 3 N CB -1.753 36.677 38.487 -0.095 0.000 1.434 3 N HN -0.153 8.133 8.380 -0.157 0.000 0.529 4 Q N -1.513 118.221 119.800 -0.109 0.000 2.738 4 Q HA 0.125 4.388 4.340 -0.129 0.000 0.301 4 Q C -1.378 174.551 176.000 -0.118 0.000 0.901 4 Q CA -1.084 54.666 55.803 -0.089 0.000 0.756 4 Q CB 1.237 29.988 28.738 0.021 0.000 1.463 4 Q HN -0.133 8.011 8.270 -0.121 0.053 0.432 5 H N 0.179 119.260 119.070 0.019 0.000 3.086 5 H HA 0.045 4.607 4.556 0.010 0.000 0.265 5 H C -1.001 174.352 175.328 0.042 0.000 1.092 5 H CA 0.642 56.703 56.048 0.021 0.000 1.487 5 H CB -0.311 29.462 29.762 0.018 0.000 1.514 5 H HN 0.253 8.611 8.280 0.130 0.000 0.497 6 L N 6.260 127.548 121.223 0.108 0.000 2.276 6 L HA 0.236 4.673 4.340 0.161 0.000 0.286 6 L C -1.059 175.855 176.870 0.072 0.000 1.024 6 L CA -0.865 54.038 54.840 0.105 0.000 0.826 6 L CB 0.691 42.785 42.059 0.059 0.000 1.211 6 L HN -0.241 8.021 8.230 0.053 0.000 0.422 7 C N 2.528 121.844 119.300 0.026 0.000 2.634 7 C HA 0.342 4.817 4.460 0.026 0.000 0.313 7 C C 0.173 175.096 174.990 -0.112 0.000 1.198 7 C CA -1.187 57.810 59.018 -0.035 0.000 1.605 7 C CB 2.922 30.623 27.740 -0.066 0.000 2.196 7 C HN 0.576 8.823 8.230 0.028 0.000 0.486 8 G N 2.848 111.627 108.800 -0.036 0.000 2.622 8 G HA2 -0.459 3.510 3.960 0.016 0.000 0.307 8 G HA3 -0.459 3.448 3.960 -0.088 0.000 0.307 8 G C 0.511 175.362 174.900 -0.081 0.000 1.226 8 G CA 1.689 46.759 45.100 -0.051 0.000 0.997 8 G HN 0.284 8.594 8.290 0.033 0.000 0.551 9 S N 2.661 118.343 115.700 -0.030 0.000 2.419 9 S HA -0.224 4.201 4.470 -0.075 0.000 0.233 9 S C 2.205 176.868 174.600 0.105 0.000 1.016 9 S CA 3.120 61.331 58.200 0.018 0.000 0.974 9 S CB -0.597 62.649 63.200 0.077 0.000 0.786 9 S HN 0.241 8.531 8.310 -0.034 0.000 0.492 10 H N 2.716 121.759 119.070 -0.046 0.000 2.421 10 H HA -0.197 4.352 4.556 -0.012 0.000 0.298 10 H C 2.202 177.509 175.328 -0.035 0.000 1.087 10 H CA 1.922 57.958 56.048 -0.020 0.000 1.330 10 H CB -0.091 29.674 29.762 0.006 0.000 1.388 10 H HN -0.424 7.949 8.280 0.215 0.036 0.526 11 L N -0.619 120.639 121.223 0.058 0.000 2.102 11 L HA -0.155 4.184 4.340 -0.001 0.000 0.202 11 L C 1.008 177.787 176.870 -0.152 0.000 1.076 11 L CA 2.553 57.375 54.840 -0.030 0.000 0.761 11 L CB -0.079 41.976 42.059 -0.007 0.000 0.921 11 L HN -0.604 7.519 8.230 0.043 0.133 0.444 12 V N -0.822 118.944 119.914 -0.248 0.000 2.407 12 V HA -0.549 3.305 4.120 -0.444 0.000 0.248 12 V C 2.265 178.236 176.094 -0.205 0.000 1.055 12 V CA 4.410 66.516 62.300 -0.324 0.000 1.049 12 V CB -0.981 30.651 31.823 -0.319 0.000 0.662 12 V HN -0.462 7.588 8.190 -0.233 0.000 0.455 13 E N -0.282 119.869 120.200 -0.081 0.000 2.072 13 E HA -0.353 4.022 4.350 0.040 0.000 0.191 13 E C 1.829 178.467 176.600 0.063 0.000 0.985 13 E CA 3.303 59.712 56.400 0.015 0.000 0.801 13 E CB -0.213 29.498 29.700 0.017 0.000 0.750 13 E HN -0.172 8.124 8.360 -0.066 0.025 0.452 14 A N -0.246 122.589 122.820 0.024 0.000 1.877 14 A HA -0.225 4.258 4.320 0.271 0.000 0.216 14 A C 2.207 179.755 177.584 -0.060 0.000 1.186 14 A CA 2.984 55.069 52.037 0.080 0.000 0.620 14 A CB -0.758 18.261 19.000 0.031 0.000 0.822 14 A HN -0.685 7.372 8.150 -0.008 0.088 0.443 15 L N -2.147 118.900 121.223 -0.293 0.000 2.079 15 L HA -0.391 3.734 4.340 -0.358 0.000 0.210 15 L C 2.247 178.839 176.870 -0.464 0.000 1.081 15 L CA 3.086 57.588 54.840 -0.564 0.000 0.752 15 L CB -0.397 40.931 42.059 -1.219 0.000 0.896 15 L HN -0.237 7.805 8.230 -0.313 0.000 0.433 16 Y N -0.101 119.938 120.300 -0.434 0.000 2.200 16 Y HA -0.363 4.328 4.550 0.235 0.000 0.290 16 Y C 1.780 177.706 175.900 0.043 0.000 1.137 16 Y CA 3.339 61.433 58.100 -0.009 0.000 1.163 16 Y CB -0.045 38.461 38.460 0.077 0.000 0.988 16 Y HN -0.586 7.456 8.280 -0.223 0.104 0.518 17 L N -3.166 118.015 121.223 -0.070 0.000 2.072 17 L HA -0.374 3.768 4.340 -0.329 0.000 0.205 17 L C 1.580 178.433 176.870 -0.029 0.000 1.079 17 L CA 2.668 57.440 54.840 -0.113 0.000 0.752 17 L CB 0.118 42.210 42.059 0.054 0.000 0.906 17 L HN -0.628 7.656 8.230 0.091 0.000 0.436 18 V N -2.378 117.554 119.914 0.029 0.000 2.283 18 V HA -0.392 3.760 4.120 0.053 0.000 0.243 18 V C 1.928 178.015 176.094 -0.011 0.000 1.039 18 V CA 3.509 65.817 62.300 0.012 0.000 1.016 18 V CB 0.414 32.210 31.823 -0.045 0.000 0.650 18 V HN -0.391 7.813 8.190 0.024 0.000 0.449 19 C N -2.522 116.777 119.300 -0.002 0.000 2.435 19 C HA -0.202 4.287 4.460 0.049 0.000 0.279 19 C C 0.923 175.939 174.990 0.044 0.000 1.321 19 C CA 1.818 60.874 59.018 0.062 0.000 1.752 19 C CB -1.769 26.088 27.740 0.195 0.000 1.959 19 C HN -0.104 8.002 8.230 -0.028 0.107 0.500 20 G N -0.138 108.649 108.800 -0.022 0.000 2.583 20 G HA2 -0.424 3.426 3.960 -0.184 0.000 0.292 20 G HA3 -0.424 3.507 3.960 -0.049 0.000 0.292 20 G C 0.156 175.053 174.900 -0.004 0.000 1.203 20 G CA 1.423 46.481 45.100 -0.069 0.000 0.987 20 G HN -0.668 7.563 8.290 -0.063 0.021 0.554 21 E N 3.545 123.749 120.200 0.006 0.000 2.494 21 E HA -0.009 4.366 4.350 0.042 0.000 0.193 21 E C 0.542 177.171 176.600 0.049 0.000 1.074 21 E CA 0.619 57.037 56.400 0.031 0.000 0.867 21 E CB -0.914 28.797 29.700 0.019 0.000 0.924 21 E HN 0.385 8.741 8.360 -0.006 0.000 0.502 22 R N -2.021 118.517 120.500 0.063 0.000 2.080 22 R HA -0.028 4.348 4.340 0.060 0.000 0.222 22 R C 0.409 176.767 176.300 0.098 0.000 1.107 22 R CA 0.929 57.075 56.100 0.076 0.000 0.980 22 R CB 0.920 31.271 30.300 0.085 0.000 0.879 22 R HN -0.585 7.632 8.270 0.061 0.089 0.439 23 G N -2.232 106.653 108.800 0.142 0.000 2.710 23 G HA2 -0.311 3.742 3.960 0.154 0.000 0.668 23 G HA3 -0.311 3.676 3.960 0.044 0.000 0.668 23 G C -2.098 172.951 174.900 0.248 0.000 1.320 23 G CA -0.574 44.604 45.100 0.131 0.000 0.860 23 G HN -0.699 7.685 8.290 0.156 0.000 0.538 24 F N -4.750 115.281 119.950 0.136 0.000 2.831 24 F HA 0.339 4.949 4.527 0.138 0.000 0.318 24 F C -1.941 173.992 175.800 0.223 0.000 1.174 24 F CA -1.281 56.791 58.000 0.120 0.000 0.918 24 F CB 1.365 40.377 39.000 0.020 0.000 1.364 24 F HN -0.396 7.631 8.300 -0.456 0.000 0.475 25 F N -1.118 119.030 119.950 0.329 0.000 2.536 25 F HA 0.328 4.907 4.527 0.088 0.000 0.322 25 F C -1.785 174.242 175.800 0.378 0.000 1.144 25 F CA -1.395 56.735 58.000 0.217 0.000 0.924 25 F CB 1.601 40.660 39.000 0.100 0.000 1.181 25 F HN -0.179 8.111 8.300 -0.017 0.000 0.438 26 Y N 4.967 125.464 120.300 0.328 0.000 2.341 26 Y HA 0.157 4.790 4.550 0.137 0.000 0.340 26 Y C -0.771 175.246 175.900 0.196 0.000 0.997 26 Y CA -0.651 57.587 58.100 0.231 0.000 1.149 26 Y CB 0.568 39.194 38.460 0.278 0.000 1.171 26 Y HN 0.299 8.890 8.280 0.517 0.000 0.494 27 T N 9.877 124.253 114.554 -0.298 0.000 3.077 27 T HA 0.380 4.582 4.350 -0.247 0.000 0.359 27 T C -1.782 172.680 174.700 -0.395 0.000 1.108 27 T CA -3.102 58.846 62.100 -0.253 0.000 1.170 27 T CB 0.681 69.569 68.868 0.033 0.000 1.045 27 T HN 0.146 8.232 8.240 -0.256 0.000 0.505 28 P HA -0.046 4.186 4.420 -0.314 0.000 0.225 28 P C 0.349 177.562 177.300 -0.144 0.000 1.156 28 P CA 0.953 63.845 63.100 -0.347 0.000 0.787 28 P CB 0.401 31.927 31.700 -0.290 0.000 0.802 29 K N -0.796 119.536 120.400 -0.114 0.000 2.969 29 K HA 0.131 4.426 4.320 -0.042 0.000 0.222 29 K C -1.103 175.476 176.600 -0.036 0.000 1.172 29 K CA -1.243 55.011 56.287 -0.054 0.000 1.192 29 K CB -1.346 31.131 32.500 -0.038 0.000 1.111 29 K HN 0.128 8.260 8.250 -0.143 0.032 0.457 30 A N 0.000 122.799 122.820 -0.035 0.000 2.254 30 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 30 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 30 A CB 0.000 19.008 19.000 0.013 0.000 0.831 30 A HN 0.000 8.047 8.150 -0.051 0.072 0.486