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 2omi_1_L DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTP 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 0.000 175.846 175.800 0.077 0.000 0.967 1 F CA 0.000 58.027 58.000 0.045 0.000 1.383 1 F CB 0.000 39.030 39.000 0.050 0.000 1.145 2 V N 1.492 121.551 119.914 0.242 0.000 2.488 2 V HA -0.208 3.914 4.120 0.003 0.000 0.246 2 V C 2.038 178.264 176.094 0.221 0.000 1.046 2 V CA 2.126 64.549 62.300 0.205 0.000 1.053 2 V CB -0.438 31.463 31.823 0.131 0.000 0.679 2 V HN 0.880 nan 8.190 nan 0.000 0.458 3 N N 0.710 119.522 118.700 0.187 0.000 2.120 3 N HA -0.268 4.474 4.740 0.003 0.000 0.188 3 N C 1.781 177.373 175.510 0.135 0.000 1.024 3 N CA 1.867 54.991 53.050 0.124 0.000 0.852 3 N CB -0.593 37.937 38.487 0.071 0.000 1.003 3 N HN 0.566 nan 8.380 nan 0.000 0.424 4 Q N -0.920 118.995 119.800 0.191 0.000 2.123 4 Q HA -0.139 4.202 4.340 0.003 0.000 0.199 4 Q C 1.890 178.024 176.000 0.224 0.000 0.966 4 Q CA 1.021 56.940 55.803 0.193 0.000 0.845 4 Q CB -0.143 28.749 28.738 0.256 0.000 0.907 4 Q HN 0.597 nan 8.270 nan 0.000 0.439 5 H N 0.191 119.353 119.070 0.154 0.000 2.353 5 H HA -0.108 4.446 4.556 -0.003 0.000 0.300 5 H C 1.747 177.137 175.328 0.104 0.000 1.090 5 H CA 1.851 57.972 56.048 0.122 0.000 1.327 5 H CB -0.122 29.699 29.762 0.098 0.000 1.383 5 H HN 0.192 nan 8.280 nan 0.000 0.508 6 L N -1.043 120.240 121.223 0.099 0.000 2.027 6 L HA -0.203 4.139 4.340 0.003 0.000 0.206 6 L C 2.984 179.929 176.870 0.125 0.000 1.074 6 L CA 1.189 56.073 54.840 0.073 0.000 0.745 6 L CB -0.808 41.321 42.059 0.117 0.000 0.898 6 L HN 0.471 nan 8.230 nan 0.000 0.433 7 C N 0.804 120.161 119.300 0.094 0.000 2.413 7 C HA -0.125 4.337 4.460 0.003 0.000 0.276 7 C C 2.901 177.938 174.990 0.078 0.000 1.236 7 C CA 1.083 60.148 59.018 0.078 0.000 1.735 7 C CB -1.298 26.473 27.740 0.052 0.000 2.031 7 C HN 0.645 nan 8.230 nan 0.000 0.474 8 G N -0.867 107.966 108.800 0.055 0.000 2.448 8 G HA2 -0.184 3.777 3.960 0.003 0.000 0.219 8 G HA3 -0.184 3.777 3.960 0.003 0.000 0.219 8 G C 1.930 176.723 174.900 -0.178 0.000 1.127 8 G CA 1.167 46.267 45.100 -0.000 0.000 0.766 8 G HN 0.600 nan 8.290 nan 0.000 0.552 9 S N -0.514 115.089 115.700 -0.162 0.000 2.383 9 S HA -0.081 4.391 4.470 0.003 0.000 0.227 9 S C 2.090 176.551 174.600 -0.231 0.000 1.026 9 S CA 0.931 58.986 58.200 -0.242 0.000 0.981 9 S CB -0.378 62.661 63.200 -0.269 0.000 0.818 9 S HN 0.609 nan 8.310 nan 0.000 0.472 10 H N 0.487 119.484 119.070 -0.123 0.000 2.436 10 H HA 0.102 4.659 4.556 0.003 0.000 0.294 10 H C 2.155 177.420 175.328 -0.106 0.000 1.048 10 H CA 1.138 57.130 56.048 -0.094 0.000 1.353 10 H CB -0.177 29.548 29.762 -0.061 0.000 1.414 10 H HN 0.345 nan 8.280 nan 0.000 0.536 11 L N 0.237 121.461 121.223 0.002 0.000 2.042 11 L HA -0.165 4.176 4.340 0.003 0.000 0.210 11 L C 2.612 179.371 176.870 -0.184 0.000 1.076 11 L CA 0.756 55.562 54.840 -0.058 0.000 0.749 11 L CB -0.272 41.784 42.059 -0.005 0.000 0.893 11 L HN 0.068 nan 8.230 nan 0.000 0.432 12 V N 0.141 119.881 119.914 -0.289 0.000 2.427 12 V HA -0.269 3.853 4.120 0.003 0.000 0.248 12 V C 2.539 178.492 176.094 -0.234 0.000 1.051 12 V CA 2.013 64.093 62.300 -0.367 0.000 1.048 12 V CB -0.455 31.133 31.823 -0.391 0.000 0.666 12 V HN 0.603 nan 8.190 nan 0.000 0.456 13 E N 0.876 120.984 120.200 -0.152 0.000 2.072 13 E HA -0.199 4.152 4.350 0.003 0.000 0.191 13 E C 2.165 178.756 176.600 -0.014 0.000 0.985 13 E CA 1.540 57.901 56.400 -0.066 0.000 0.801 13 E CB -0.256 29.385 29.700 -0.097 0.000 0.750 13 E HN 0.498 nan 8.360 nan 0.000 0.452 14 A N 1.629 124.417 122.820 -0.054 0.000 1.902 14 A HA -0.094 4.227 4.320 0.003 0.000 0.217 14 A C 2.359 179.879 177.584 -0.106 0.000 1.181 14 A CA 1.250 53.258 52.037 -0.049 0.000 0.623 14 A CB -0.689 18.290 19.000 -0.034 0.000 0.818 14 A HN 0.318 nan 8.150 nan 0.000 0.443 15 L N -2.099 118.980 121.223 -0.239 0.000 2.083 15 L HA -0.194 4.148 4.340 0.003 0.000 0.209 15 L C 2.559 179.232 176.870 -0.329 0.000 1.083 15 L CA 1.694 56.294 54.840 -0.400 0.000 0.752 15 L CB -0.674 40.855 42.059 -0.884 0.000 0.899 15 L HN 0.595 nan 8.230 nan 0.000 0.433 16 Y N 0.793 120.887 120.300 -0.343 0.000 2.128 16 Y HA -0.279 4.275 4.550 0.007 0.000 0.284 16 Y C 2.302 178.207 175.900 0.009 0.000 1.154 16 Y CA 1.656 59.763 58.100 0.011 0.000 1.149 16 Y CB -0.215 38.291 38.460 0.077 0.000 0.976 16 Y HN -0.007 nan 8.280 nan 0.000 0.505 17 L N -1.268 119.934 121.223 -0.034 0.000 2.027 17 L HA -0.213 4.129 4.340 0.003 0.000 0.206 17 L C 2.365 179.168 176.870 -0.112 0.000 1.074 17 L CA 1.185 55.969 54.840 -0.092 0.000 0.745 17 L CB -0.794 41.270 42.059 0.008 0.000 0.898 17 L HN 0.115 nan 8.230 nan 0.000 0.433 18 V N -0.996 118.868 119.914 -0.082 0.000 2.295 18 V HA -0.288 3.834 4.120 0.003 0.000 0.246 18 V C 2.288 178.346 176.094 -0.060 0.000 1.049 18 V CA 1.792 64.054 62.300 -0.063 0.000 1.024 18 V CB -0.494 31.299 31.823 -0.051 0.000 0.648 18 V HN 0.571 nan 8.190 nan 0.000 0.447 19 C N -0.056 119.210 119.300 -0.057 0.000 2.562 19 C HA 0.430 4.892 4.460 0.003 0.000 0.266 19 C C 2.067 177.031 174.990 -0.044 0.000 1.382 19 C CA -0.234 58.782 59.018 -0.003 0.000 1.742 19 C CB -1.519 26.288 27.740 0.112 0.000 1.812 19 C HN 0.796 nan 8.230 nan 0.000 0.559 20 G N 2.341 111.058 108.800 -0.139 0.000 2.684 20 G HA2 -0.365 3.596 3.960 0.003 0.000 0.332 20 G HA3 -0.365 3.596 3.960 0.003 0.000 0.332 20 G C 0.863 175.688 174.900 -0.126 0.000 1.306 20 G CA 1.046 46.042 45.100 -0.173 0.000 1.002 20 G HN 0.576 nan 8.290 nan 0.000 0.545 21 E N 0.855 121.011 120.200 -0.072 0.000 2.285 21 E HA -0.014 4.338 4.350 0.003 0.000 0.194 21 E C 2.516 179.102 176.600 -0.022 0.000 0.997 21 E CA 0.854 57.228 56.400 -0.044 0.000 0.845 21 E CB -0.056 29.626 29.700 -0.030 0.000 0.782 21 E HN 0.622 nan 8.360 nan 0.000 0.491 22 R N 1.288 121.783 120.500 -0.008 0.000 2.152 22 R HA -0.026 4.315 4.340 0.003 0.000 0.232 22 R C 1.367 177.681 176.300 0.024 0.000 1.117 22 R CA 0.609 56.718 56.100 0.014 0.000 0.981 22 R CB -0.603 29.716 30.300 0.031 0.000 0.870 22 R HN 0.215 nan 8.270 nan 0.000 0.451 23 G N 1.096 109.919 108.800 0.039 0.000 2.682 23 G HA2 -0.274 3.688 3.960 0.003 0.000 0.256 23 G HA3 -0.274 3.688 3.960 0.003 0.000 0.256 23 G C -0.217 174.780 174.900 0.161 0.000 1.333 23 G CA 0.187 45.317 45.100 0.050 0.000 0.904 23 G HN 0.445 nan 8.290 nan 0.000 0.569 24 F N -3.861 116.072 119.950 -0.028 0.000 2.725 24 F HA 0.720 5.248 4.527 0.000 0.000 0.309 24 F C -1.192 174.592 175.800 -0.026 0.000 1.132 24 F CA -1.987 56.036 58.000 0.039 0.000 0.957 24 F CB 0.586 39.639 39.000 0.088 0.000 1.286 24 F HN 0.559 nan 8.300 nan 0.000 0.440 25 F N 2.290 122.367 119.950 0.211 0.000 2.399 25 F HA 0.534 5.063 4.527 0.002 0.000 0.334 25 F C -0.883 175.174 175.800 0.429 0.000 1.097 25 F CA -0.688 57.411 58.000 0.166 0.000 1.076 25 F CB 1.571 40.629 39.000 0.096 0.000 1.162 25 F HN 0.598 nan 8.300 nan 0.000 0.495 26 Y N 2.243 122.815 120.300 0.453 0.000 2.338 26 Y HA 0.473 5.025 4.550 0.004 0.000 0.328 26 Y C -0.674 175.393 175.900 0.277 0.000 0.965 26 Y CA -0.949 57.380 58.100 0.382 0.000 1.208 26 Y CB 1.291 39.996 38.460 0.408 0.000 1.132 26 Y HN 0.563 nan 8.280 nan 0.000 0.469 27 T N 5.062 119.449 114.554 -0.278 0.000 3.103 27 T HA 0.454 4.806 4.350 0.003 0.000 0.352 27 T C -2.146 172.345 174.700 -0.349 0.000 1.048 27 T CA -1.379 60.612 62.100 -0.182 0.000 1.175 27 T CB 0.437 69.272 68.868 -0.056 0.000 1.029 27 T HN 0.417 nan 8.240 nan 0.000 0.498 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.940 63.100 -0.268 0.000 0.800 28 P CB 0.000 31.654 31.700 -0.077 0.000 0.726