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 2olz_1_F 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 0.000 175.844 175.800 0.074 0.000 0.967 1 F CA 0.000 58.028 58.000 0.046 0.000 1.383 1 F CB 0.000 39.025 39.000 0.042 0.000 1.145 2 V N 0.625 120.702 119.914 0.271 0.000 2.343 2 V HA -0.262 3.348 4.120 -0.850 0.000 0.247 2 V C 2.009 178.228 176.094 0.208 0.000 1.051 2 V CA 2.354 64.776 62.300 0.203 0.000 1.036 2 V CB -0.563 31.345 31.823 0.141 0.000 0.654 2 V HN 0.813 nan 8.190 nan 0.000 0.451 3 N N 0.444 119.249 118.700 0.175 0.000 2.058 3 N HA -0.270 3.960 4.740 -0.850 0.000 0.200 3 N C 1.942 177.544 175.510 0.153 0.000 1.033 3 N CA 2.186 55.315 53.050 0.132 0.000 0.880 3 N CB -0.439 38.108 38.487 0.100 0.000 1.069 3 N HN 0.608 nan 8.380 nan 0.000 0.461 4 Q N -1.392 118.531 119.800 0.204 0.000 2.119 4 Q HA -0.169 3.661 4.340 -0.850 0.000 0.201 4 Q C 1.851 177.967 176.000 0.194 0.000 0.972 4 Q CA 1.317 57.234 55.803 0.190 0.000 0.847 4 Q CB -0.214 28.651 28.738 0.212 0.000 0.903 4 Q HN 0.580 nan 8.270 nan 0.000 0.433 5 H N 0.866 120.007 119.070 0.119 0.000 2.321 5 H HA -0.082 3.962 4.556 -0.852 0.000 0.300 5 H C 1.767 177.151 175.328 0.094 0.000 1.087 5 H CA 1.592 57.698 56.048 0.098 0.000 1.319 5 H CB -0.097 29.711 29.762 0.076 0.000 1.379 5 H HN 0.110 nan 8.280 nan 0.000 0.501 6 L N -1.074 120.189 121.223 0.066 0.000 2.109 6 L HA -0.144 3.686 4.340 -0.850 0.000 0.207 6 L C 2.961 179.893 176.870 0.103 0.000 1.086 6 L CA 0.887 55.749 54.840 0.038 0.000 0.760 6 L CB -0.691 41.436 42.059 0.114 0.000 0.910 6 L HN 0.455 nan 8.230 nan 0.000 0.437 7 C N 0.894 120.248 119.300 0.090 0.000 2.393 7 C HA -0.163 3.787 4.460 -0.850 0.000 0.276 7 C C 2.959 178.000 174.990 0.085 0.000 1.215 7 C CA 1.223 60.292 59.018 0.086 0.000 1.743 7 C CB -1.258 26.527 27.740 0.075 0.000 2.044 7 C HN 0.658 nan 8.230 nan 0.000 0.464 8 G N -0.032 108.802 108.800 0.058 0.000 2.469 8 G HA2 -0.227 3.223 3.960 -0.850 0.000 0.219 8 G HA3 -0.227 3.223 3.960 -0.850 0.000 0.219 8 G C 1.845 176.650 174.900 -0.158 0.000 1.150 8 G CA 1.345 46.453 45.100 0.014 0.000 0.763 8 G HN 0.626 nan 8.290 nan 0.000 0.561 9 S N -0.070 115.521 115.700 -0.182 0.000 2.370 9 S HA -0.124 3.836 4.470 -0.850 0.000 0.226 9 S C 2.028 176.499 174.600 -0.215 0.000 1.033 9 S CA 1.114 59.167 58.200 -0.245 0.000 1.011 9 S CB -0.466 62.567 63.200 -0.279 0.000 0.852 9 S HN 0.564 nan 8.310 nan 0.000 0.457 10 H N 0.777 119.778 119.070 -0.115 0.000 2.395 10 H HA 0.118 4.163 4.556 -0.852 0.000 0.299 10 H C 2.168 177.443 175.328 -0.089 0.000 1.070 10 H CA 0.938 56.937 56.048 -0.082 0.000 1.356 10 H CB -0.266 29.465 29.762 -0.051 0.000 1.401 10 H HN 0.294 nan 8.280 nan 0.000 0.524 11 L N 0.856 122.094 121.223 0.026 0.000 2.046 11 L HA -0.163 3.667 4.340 -0.850 0.000 0.208 11 L C 2.854 179.640 176.870 -0.141 0.000 1.077 11 L CA 1.187 56.015 54.840 -0.021 0.000 0.747 11 L CB -0.388 41.704 42.059 0.055 0.000 0.896 11 L HN 0.172 nan 8.230 nan 0.000 0.432 12 V N -3.440 116.326 119.914 -0.246 0.000 2.515 12 V HA -0.157 3.453 4.120 -0.850 0.000 0.250 12 V C 2.282 178.275 176.094 -0.168 0.000 1.058 12 V CA 1.338 63.467 62.300 -0.285 0.000 1.064 12 V CB -0.560 31.079 31.823 -0.307 0.000 0.675 12 V HN 0.365 nan 8.190 nan 0.000 0.461 13 E N 1.415 121.546 120.200 -0.116 0.000 2.072 13 E HA -0.073 3.767 4.350 -0.850 0.000 0.191 13 E C 2.458 179.062 176.600 0.007 0.000 0.985 13 E CA 1.676 58.053 56.400 -0.038 0.000 0.801 13 E CB -0.647 29.008 29.700 -0.075 0.000 0.750 13 E HN 0.703 nan 8.360 nan 0.000 0.452 14 A N 1.413 124.209 122.820 -0.040 0.000 1.902 14 A HA -0.146 3.664 4.320 -0.850 0.000 0.217 14 A C 2.409 179.924 177.584 -0.114 0.000 1.181 14 A CA 1.135 53.146 52.037 -0.043 0.000 0.623 14 A CB -0.763 18.219 19.000 -0.031 0.000 0.818 14 A HN 0.170 nan 8.150 nan 0.000 0.443 15 L N -2.115 118.949 121.223 -0.264 0.000 2.046 15 L HA -0.209 3.621 4.340 -0.850 0.000 0.208 15 L C 2.588 179.207 176.870 -0.418 0.000 1.077 15 L CA 1.855 56.391 54.840 -0.507 0.000 0.747 15 L CB -0.716 40.697 42.059 -1.076 0.000 0.896 15 L HN 0.604 nan 8.230 nan 0.000 0.432 16 Y N 0.877 120.961 120.300 -0.361 0.000 2.114 16 Y HA -0.312 3.725 4.550 -0.856 0.000 0.282 16 Y C 2.311 178.226 175.900 0.025 0.000 1.165 16 Y CA 1.806 59.934 58.100 0.046 0.000 1.148 16 Y CB -0.275 38.244 38.460 0.098 0.000 0.972 16 Y HN 0.010 nan 8.280 nan 0.000 0.504 17 L N -1.493 119.682 121.223 -0.080 0.000 2.072 17 L HA -0.167 3.663 4.340 -0.850 0.000 0.205 17 L C 2.355 179.147 176.870 -0.129 0.000 1.079 17 L CA 0.944 55.701 54.840 -0.138 0.000 0.752 17 L CB -0.701 41.353 42.059 -0.007 0.000 0.906 17 L HN 0.097 nan 8.230 nan 0.000 0.436 18 V N -0.881 118.977 119.914 -0.094 0.000 2.358 18 V HA -0.282 3.328 4.120 -0.850 0.000 0.246 18 V C 2.382 178.441 176.094 -0.059 0.000 1.047 18 V CA 1.753 64.012 62.300 -0.068 0.000 1.035 18 V CB -0.421 31.367 31.823 -0.059 0.000 0.658 18 V HN 0.563 nan 8.190 nan 0.000 0.452 19 C N -0.406 118.862 119.300 -0.054 0.000 2.495 19 C HA 0.402 4.352 4.460 -0.850 0.000 0.275 19 C C 2.109 177.088 174.990 -0.018 0.000 1.392 19 C CA -0.118 58.908 59.018 0.013 0.000 1.766 19 C CB -1.286 26.534 27.740 0.134 0.000 1.933 19 C HN 0.788 nan 8.230 nan 0.000 0.519 20 G N 1.488 110.221 108.800 -0.112 0.000 2.672 20 G HA2 -0.348 3.102 3.960 -0.850 0.000 0.324 20 G HA3 -0.348 3.102 3.960 -0.850 0.000 0.324 20 G C 0.893 175.744 174.900 -0.082 0.000 1.286 20 G CA 0.922 45.931 45.100 -0.153 0.000 1.004 20 G HN 0.403 nan 8.290 nan 0.000 0.548 21 E N 0.871 121.043 120.200 -0.048 0.000 2.204 21 E HA -0.102 3.738 4.350 -0.850 0.000 0.195 21 E C 2.761 179.365 176.600 0.006 0.000 0.990 21 E CA 1.205 57.594 56.400 -0.017 0.000 0.821 21 E CB -0.180 29.512 29.700 -0.012 0.000 0.750 21 E HN 0.612 nan 8.360 nan 0.000 0.477 22 R N 0.118 120.629 120.500 0.019 0.000 2.120 22 R HA -0.025 3.805 4.340 -0.850 0.000 0.234 22 R C 1.443 177.782 176.300 0.066 0.000 1.123 22 R CA 0.734 56.859 56.100 0.043 0.000 0.975 22 R CB -0.296 30.035 30.300 0.052 0.000 0.866 22 R HN 0.191 nan 8.270 nan 0.000 0.446 23 G N 0.640 109.497 108.800 0.094 0.000 2.642 23 G HA2 -0.241 3.209 3.960 -0.850 0.000 0.231 23 G HA3 -0.241 3.209 3.960 -0.850 0.000 0.231 23 G C -0.331 174.727 174.900 0.264 0.000 1.338 23 G CA -0.060 45.110 45.100 0.116 0.000 0.883 23 G HN 0.429 nan 8.290 nan 0.000 0.570 24 F N -3.799 116.194 119.950 0.071 0.000 2.793 24 F HA 0.707 4.711 4.527 -0.871 0.000 0.316 24 F C -1.434 174.444 175.800 0.130 0.000 1.147 24 F CA -1.833 56.240 58.000 0.122 0.000 0.930 24 F CB 0.604 39.678 39.000 0.122 0.000 1.277 24 F HN 0.758 nan 8.300 nan 0.000 0.443 25 F N 2.501 122.612 119.950 0.268 0.000 2.443 25 F HA 0.652 5.179 4.527 -0.000 0.000 0.335 25 F C -1.173 174.876 175.800 0.414 0.000 1.104 25 F CA -0.816 57.301 58.000 0.195 0.000 1.013 25 F CB 1.487 40.554 39.000 0.112 0.000 1.136 25 F HN 0.639 nan 8.300 nan 0.000 0.470 26 Y N 2.224 122.744 120.300 0.367 0.000 2.485 26 Y HA 0.339 4.398 4.550 -0.819 0.000 0.345 26 Y C 0.634 176.713 175.900 0.299 0.000 0.998 26 Y CA -0.425 57.880 58.100 0.341 0.000 1.059 26 Y CB 2.065 40.708 38.460 0.305 0.000 1.234 26 Y HN 0.662 nan 8.280 nan 0.000 0.461 27 T N -0.224 114.137 114.554 -0.321 0.000 2.954 27 T HA 0.291 4.131 4.350 -0.850 0.000 0.252 27 T C -1.251 173.363 174.700 -0.144 0.000 0.983 27 T CA -0.084 61.952 62.100 -0.106 0.000 0.941 27 T CB -0.996 67.797 68.868 -0.125 0.000 1.141 27 T HN 0.557 nan 8.240 nan 0.000 0.500 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.825 63.100 -0.458 0.000 0.800 28 P CB 0.000 31.640 31.700 -0.101 0.000 0.726