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 1b2e_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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.778 175.800 -0.036 0.000 0.967 1 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 1 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 2 V N 1.143 120.684 119.914 -0.622 0.000 2.685 2 V HA 0.098 4.218 4.120 0.001 0.000 0.244 2 V C 0.888 176.829 176.094 -0.254 0.000 1.054 2 V CA 1.234 63.224 62.300 -0.517 0.000 1.076 2 V CB -0.359 31.088 31.823 -0.627 0.000 0.725 2 V HN 0.332 nan 8.190 nan 0.000 0.467 3 N N 3.338 121.922 118.700 -0.193 0.000 3.245 3 N HA 0.209 4.949 4.740 0.001 0.000 0.296 3 N C -0.065 175.377 175.510 -0.113 0.000 1.254 3 N CA 0.052 53.019 53.050 -0.139 0.000 1.190 3 N CB 0.316 38.735 38.487 -0.113 0.000 1.460 3 N HN 0.761 nan 8.380 nan 0.000 0.538 4 Q N -1.026 118.699 119.800 -0.125 0.000 2.832 4 Q HA 0.283 4.623 4.340 0.001 0.000 0.322 4 Q C -1.262 174.648 176.000 -0.151 0.000 0.842 4 Q CA -0.885 54.851 55.803 -0.112 0.000 0.780 4 Q CB 1.269 30.004 28.738 -0.005 0.000 1.411 4 Q HN 0.219 nan 8.270 nan 0.000 0.490 5 H N 0.764 119.842 119.070 0.012 0.000 2.800 5 H HA 0.362 4.918 4.556 0.001 0.000 0.291 5 H C -0.747 174.602 175.328 0.035 0.000 1.076 5 H CA 0.202 56.260 56.048 0.016 0.000 1.452 5 H CB 0.424 30.195 29.762 0.015 0.000 1.461 5 H HN 0.296 nan 8.280 nan 0.000 0.488 6 L N 4.648 125.938 121.223 0.113 0.000 2.298 6 L HA 0.321 4.661 4.340 0.001 0.000 0.284 6 L C -0.386 176.535 176.870 0.084 0.000 1.013 6 L CA -0.429 54.473 54.840 0.103 0.000 0.824 6 L CB 1.113 43.204 42.059 0.053 0.000 1.221 6 L HN 0.549 nan 8.230 nan 0.000 0.418 7 C N 1.998 121.329 119.300 0.051 0.000 2.707 7 C HA 0.876 5.336 4.460 0.001 0.000 0.313 7 C C 1.155 176.110 174.990 -0.057 0.000 1.209 7 C CA -0.059 58.963 59.018 0.005 0.000 1.635 7 C CB 1.042 28.766 27.740 -0.027 0.000 2.206 7 C HN 1.095 nan 8.230 nan 0.000 0.485 8 G N 2.584 111.384 108.800 0.001 0.000 2.611 8 G HA2 -0.337 3.623 3.960 0.001 0.000 0.301 8 G HA3 -0.337 3.623 3.960 0.001 0.000 0.301 8 G C 1.311 176.175 174.900 -0.059 0.000 1.233 8 G CA 1.294 46.384 45.100 -0.017 0.000 0.993 8 G HN 1.661 nan 8.290 nan 0.000 0.553 9 S N -0.584 115.109 115.700 -0.012 0.000 2.419 9 S HA -0.127 4.343 4.470 0.001 0.000 0.233 9 S C 1.740 176.415 174.600 0.126 0.000 1.016 9 S CA 2.067 60.291 58.200 0.040 0.000 0.974 9 S CB -0.694 62.562 63.200 0.094 0.000 0.786 9 S HN 0.807 nan 8.310 nan 0.000 0.492 10 H N 0.176 119.222 119.070 -0.041 0.000 2.389 10 H HA 0.061 4.618 4.556 0.001 0.000 0.299 10 H C 2.174 177.479 175.328 -0.037 0.000 1.081 10 H CA 1.147 57.184 56.048 -0.018 0.000 1.345 10 H CB -0.098 29.669 29.762 0.010 0.000 1.393 10 H HN 0.329 nan 8.280 nan 0.000 0.520 11 L N 0.810 122.063 121.223 0.051 0.000 2.072 11 L HA -0.084 4.256 4.340 0.001 0.000 0.205 11 L C 2.222 178.986 176.870 -0.178 0.000 1.079 11 L CA 1.016 55.828 54.840 -0.047 0.000 0.752 11 L CB -0.448 41.592 42.059 -0.031 0.000 0.906 11 L HN -0.012 nan 8.230 nan 0.000 0.436 12 V N 0.156 119.910 119.914 -0.266 0.000 2.407 12 V HA -0.300 3.820 4.120 0.001 0.000 0.248 12 V C 2.608 178.590 176.094 -0.187 0.000 1.055 12 V CA 1.985 64.092 62.300 -0.321 0.000 1.049 12 V CB -0.660 30.989 31.823 -0.289 0.000 0.662 12 V HN 0.648 nan 8.190 nan 0.000 0.455 13 E N 0.380 120.539 120.200 -0.068 0.000 2.106 13 E HA -0.204 4.147 4.350 0.001 0.000 0.192 13 E C 2.199 178.839 176.600 0.066 0.000 0.984 13 E CA 1.308 57.721 56.400 0.022 0.000 0.806 13 E CB -0.224 29.483 29.700 0.013 0.000 0.750 13 E HN 0.555 nan 8.360 nan 0.000 0.458 14 A N 1.219 124.061 122.820 0.037 0.000 1.877 14 A HA -0.140 4.181 4.320 0.001 0.000 0.216 14 A C 2.230 179.784 177.584 -0.049 0.000 1.186 14 A CA 1.184 53.287 52.037 0.112 0.000 0.620 14 A CB -0.705 18.317 19.000 0.037 0.000 0.822 14 A HN 0.339 nan 8.150 nan 0.000 0.443 15 L N -2.008 119.036 121.223 -0.299 0.000 2.083 15 L HA -0.204 4.137 4.340 0.001 0.000 0.209 15 L C 2.597 179.138 176.870 -0.549 0.000 1.083 15 L CA 1.784 56.267 54.840 -0.595 0.000 0.752 15 L CB -0.586 40.761 42.059 -1.188 0.000 0.899 15 L HN 0.628 nan 8.230 nan 0.000 0.433 16 Y N 0.578 120.569 120.300 -0.515 0.000 2.145 16 Y HA -0.253 4.297 4.550 0.001 0.000 0.286 16 Y C 2.262 178.169 175.900 0.013 0.000 1.145 16 Y CA 1.577 59.642 58.100 -0.058 0.000 1.148 16 Y CB -0.224 38.271 38.460 0.059 0.000 0.981 16 Y HN 0.002 nan 8.280 nan 0.000 0.507 17 L N -1.340 119.823 121.223 -0.100 0.000 2.072 17 L HA -0.170 4.170 4.340 0.001 0.000 0.205 17 L C 2.338 179.178 176.870 -0.050 0.000 1.079 17 L CA 0.964 55.723 54.840 -0.135 0.000 0.752 17 L CB -0.628 41.430 42.059 -0.003 0.000 0.906 17 L HN 0.113 nan 8.230 nan 0.000 0.436 18 V N -1.091 118.832 119.914 0.016 0.000 2.323 18 V HA -0.257 3.863 4.120 0.001 0.000 0.244 18 V C 2.422 178.496 176.094 -0.033 0.000 1.041 18 V CA 1.655 63.957 62.300 0.003 0.000 1.025 18 V CB -0.237 31.560 31.823 -0.043 0.000 0.656 18 V HN 0.543 nan 8.190 nan 0.000 0.451 19 C N -0.256 119.020 119.300 -0.041 0.000 2.464 19 C HA 0.355 4.815 4.460 0.001 0.000 0.278 19 C C 2.017 177.014 174.990 0.012 0.000 1.375 19 C CA 0.076 59.107 59.018 0.021 0.000 1.761 19 C CB -1.417 26.400 27.740 0.129 0.000 1.944 19 C HN 0.820 nan 8.230 nan 0.000 0.509 20 G N 1.202 109.960 108.800 -0.070 0.000 2.611 20 G HA2 -0.312 3.648 3.960 0.001 0.000 0.301 20 G HA3 -0.312 3.648 3.960 0.001 0.000 0.301 20 G C 0.667 175.551 174.900 -0.027 0.000 1.233 20 G CA 0.716 45.749 45.100 -0.111 0.000 0.993 20 G HN 0.365 nan 8.290 nan 0.000 0.553 21 E N 0.926 121.120 120.200 -0.010 0.000 2.409 21 E HA -0.022 4.328 4.350 0.001 0.000 0.198 21 E C 2.628 179.254 176.600 0.043 0.000 1.024 21 E CA 0.705 57.117 56.400 0.021 0.000 0.861 21 E CB -0.153 29.555 29.700 0.014 0.000 0.788 21 E HN 0.574 nan 8.360 nan 0.000 0.521 22 R N -0.011 120.522 120.500 0.054 0.000 2.148 22 R HA 0.041 4.382 4.340 0.001 0.000 0.223 22 R C 1.166 177.527 176.300 0.102 0.000 1.088 22 R CA 0.726 56.869 56.100 0.072 0.000 0.985 22 R CB -0.059 30.286 30.300 0.075 0.000 0.880 22 R HN 0.186 nan 8.270 nan 0.000 0.451 23 G N 0.302 109.186 108.800 0.141 0.000 2.741 23 G HA2 -0.242 3.719 3.960 0.001 0.000 0.222 23 G HA3 -0.242 3.719 3.960 0.001 0.000 0.222 23 G C -0.355 174.712 174.900 0.279 0.000 1.364 23 G CA -0.130 45.059 45.100 0.148 0.000 0.866 23 G HN 0.344 nan 8.290 nan 0.000 0.555 24 F N -3.085 116.934 119.950 0.114 0.000 2.926 24 F HA 0.797 5.325 4.527 0.001 0.000 0.321 24 F C -0.790 175.129 175.800 0.199 0.000 1.168 24 F CA -1.623 56.430 58.000 0.088 0.000 0.890 24 F CB 0.769 39.763 39.000 -0.011 0.000 1.357 24 F HN 1.290 nan 8.300 nan 0.000 0.468 25 F N 0.535 120.687 119.950 0.336 0.000 2.540 25 F HA 0.733 5.260 4.527 0.000 0.000 0.317 25 F C -1.933 174.125 175.800 0.430 0.000 1.104 25 F CA -1.556 56.581 58.000 0.229 0.000 0.913 25 F CB 1.494 40.563 39.000 0.115 0.000 1.170 25 F HN 0.692 nan 8.300 nan 0.000 0.450 26 Y N 2.299 122.812 120.300 0.356 0.000 2.345 26 Y HA 0.611 5.161 4.550 0.001 0.000 0.331 26 Y C -1.050 174.985 175.900 0.225 0.000 0.959 26 Y CA -1.123 57.132 58.100 0.258 0.000 1.204 26 Y CB 1.770 40.401 38.460 0.286 0.000 1.135 26 Y HN 0.790 nan 8.280 nan 0.000 0.477 27 T N 9.207 123.687 114.554 -0.124 0.000 3.060 27 T HA 0.233 4.584 4.350 0.001 0.000 0.367 27 T C -1.919 172.576 174.700 -0.341 0.000 1.229 27 T CA -1.050 60.948 62.100 -0.169 0.000 1.104 27 T CB 1.143 70.053 68.868 0.071 0.000 1.083 27 T HN 0.482 nan 8.240 nan 0.000 0.524 28 P HA -0.005 nan 4.420 nan 0.000 0.218 28 P C 0.367 177.573 177.300 -0.156 0.000 1.148 28 P CA 0.789 63.653 63.100 -0.393 0.000 0.822 28 P CB 0.251 31.749 31.700 -0.337 0.000 0.784 29 K N -0.342 119.987 120.400 -0.119 0.000 2.459 29 K HA 0.556 4.877 4.320 0.001 0.000 0.218 29 K C -0.420 176.159 176.600 -0.034 0.000 1.067 29 K CA -0.334 55.919 56.287 -0.056 0.000 1.045 29 K CB 0.168 32.642 32.500 -0.042 0.000 1.623 29 K HN -0.015 nan 8.250 nan 0.000 0.509 30 A N 0.000 122.808 122.820 -0.020 0.000 2.254 30 A HA 0.000 4.320 4.320 0.001 0.000 0.244 30 A CA 0.000 52.041 52.037 0.006 0.000 0.836 30 A CB 0.000 19.020 19.000 0.034 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486