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 1iza_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVQALYLVCG 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 0.000 175.778 175.800 -0.037 0.000 0.967 1 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 1 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 2 V N 2.518 122.379 119.914 -0.088 0.000 2.655 2 V HA 0.339 4.438 4.120 -0.036 0.000 0.301 2 V C -0.684 175.374 176.094 -0.060 0.000 1.082 2 V CA -0.597 61.587 62.300 -0.193 0.000 0.899 2 V CB 1.288 32.892 31.823 -0.365 0.000 1.014 2 V HN 0.402 nan 8.190 nan 0.000 0.429 3 N N 3.234 121.890 118.700 -0.074 0.000 2.484 3 N HA 0.125 4.843 4.740 -0.036 0.000 0.245 3 N C 0.007 175.436 175.510 -0.135 0.000 1.184 3 N CA 0.296 53.304 53.050 -0.071 0.000 0.884 3 N CB 0.146 38.597 38.487 -0.060 0.000 1.182 3 N HN 0.813 nan 8.380 nan 0.000 0.493 4 Q N -0.261 119.455 119.800 -0.140 0.000 2.399 4 Q HA 0.205 4.523 4.340 -0.036 0.000 0.276 4 Q C -0.893 175.029 176.000 -0.131 0.000 1.098 4 Q CA -0.765 54.925 55.803 -0.189 0.000 0.827 4 Q CB 1.247 29.898 28.738 -0.145 0.000 1.386 4 Q HN 0.459 nan 8.270 nan 0.000 0.443 5 H N 3.080 122.135 119.070 -0.026 0.000 2.944 5 H HA 0.232 4.765 4.556 -0.039 0.000 0.278 5 H C -0.581 174.734 175.328 -0.022 0.000 1.083 5 H CA 0.294 56.336 56.048 -0.010 0.000 1.479 5 H CB -0.154 29.605 29.762 -0.005 0.000 1.486 5 H HN 0.284 nan 8.280 nan 0.000 0.493 6 L N 3.823 125.111 121.223 0.107 0.000 2.329 6 L HA 0.461 4.779 4.340 -0.036 0.000 0.279 6 L C -0.109 176.820 176.870 0.098 0.000 1.014 6 L CA -0.428 54.452 54.840 0.067 0.000 0.814 6 L CB 1.665 43.741 42.059 0.028 0.000 1.257 6 L HN 0.594 nan 8.230 nan 0.000 0.424 7 C N 0.212 119.589 119.300 0.129 0.000 3.259 7 C HA 0.881 5.319 4.460 -0.036 0.000 0.328 7 C C 1.321 176.351 174.990 0.067 0.000 1.425 7 C CA -0.121 58.958 59.018 0.101 0.000 1.465 7 C CB 0.798 28.591 27.740 0.088 0.000 1.890 7 C HN 1.105 nan 8.230 nan 0.000 0.450 8 G N 2.018 110.830 108.800 0.019 0.000 2.702 8 G HA2 -0.386 3.552 3.960 -0.036 0.000 0.342 8 G HA3 -0.386 3.552 3.960 -0.036 0.000 0.342 8 G C 1.353 176.145 174.900 -0.181 0.000 1.258 8 G CA 2.205 47.273 45.100 -0.053 0.000 0.990 8 G HN 1.779 nan 8.290 nan 0.000 0.548 9 S N -0.919 114.638 115.700 -0.238 0.000 2.423 9 S HA -0.089 4.360 4.470 -0.036 0.000 0.231 9 S C 1.863 176.303 174.600 -0.267 0.000 1.014 9 S CA 1.831 59.858 58.200 -0.288 0.000 0.965 9 S CB -0.445 62.567 63.200 -0.312 0.000 0.785 9 S HN 0.695 nan 8.310 nan 0.000 0.495 10 H N 0.851 119.857 119.070 -0.107 0.000 2.387 10 H HA 0.086 4.617 4.556 -0.042 0.000 0.299 10 H C 2.083 177.347 175.328 -0.107 0.000 1.090 10 H CA 1.399 57.392 56.048 -0.092 0.000 1.332 10 H CB -0.464 29.259 29.762 -0.064 0.000 1.386 10 H HN 0.335 nan 8.280 nan 0.000 0.516 11 L N 0.929 122.149 121.223 -0.005 0.000 2.023 11 L HA -0.104 4.215 4.340 -0.036 0.000 0.205 11 L C 2.639 179.381 176.870 -0.213 0.000 1.073 11 L CA 1.330 56.124 54.840 -0.077 0.000 0.745 11 L CB -0.781 41.235 42.059 -0.071 0.000 0.900 11 L HN 0.177 nan 8.230 nan 0.000 0.435 12 V N -2.527 117.183 119.914 -0.339 0.000 2.809 12 V HA -0.152 3.947 4.120 -0.036 0.000 0.256 12 V C 2.262 178.143 176.094 -0.354 0.000 1.080 12 V CA 1.147 63.157 62.300 -0.483 0.000 1.102 12 V CB -0.466 31.106 31.823 -0.418 0.000 0.705 12 V HN 0.494 nan 8.190 nan 0.000 0.475 13 Q N 0.824 120.517 119.800 -0.179 0.000 2.083 13 Q HA 0.108 4.427 4.340 -0.036 0.000 0.198 13 Q C 2.415 178.417 176.000 0.004 0.000 0.969 13 Q CA 2.123 57.892 55.803 -0.058 0.000 0.838 13 Q CB -0.595 28.122 28.738 -0.034 0.000 0.900 13 Q HN 0.763 nan 8.270 nan 0.000 0.436 14 A N 0.598 123.407 122.820 -0.018 0.000 1.855 14 A HA -0.115 4.183 4.320 -0.036 0.000 0.215 14 A C 2.261 179.845 177.584 -0.000 0.000 1.191 14 A CA 0.951 53.039 52.037 0.085 0.000 0.613 14 A CB -0.834 18.275 19.000 0.182 0.000 0.829 14 A HN 0.334 nan 8.150 nan 0.000 0.442 15 L N -1.855 119.243 121.223 -0.208 0.000 1.990 15 L HA -0.275 4.043 4.340 -0.036 0.000 0.213 15 L C 2.621 179.287 176.870 -0.339 0.000 1.072 15 L CA 2.330 56.932 54.840 -0.398 0.000 0.755 15 L CB -0.676 40.888 42.059 -0.825 0.000 0.889 15 L HN 0.650 nan 8.230 nan 0.000 0.432 16 Y N 0.108 120.093 120.300 -0.525 0.000 2.114 16 Y HA -0.326 4.216 4.550 -0.014 0.000 0.282 16 Y C 2.409 178.340 175.900 0.051 0.000 1.165 16 Y CA 1.712 59.810 58.100 -0.002 0.000 1.148 16 Y CB -0.163 38.376 38.460 0.132 0.000 0.972 16 Y HN 0.072 nan 8.280 nan 0.000 0.504 17 L N -0.908 120.364 121.223 0.081 0.000 1.948 17 L HA -0.216 4.103 4.340 -0.036 0.000 0.212 17 L C 2.345 179.200 176.870 -0.025 0.000 1.074 17 L CA 1.942 56.810 54.840 0.046 0.000 0.753 17 L CB -0.906 41.243 42.059 0.150 0.000 0.888 17 L HN 0.199 nan 8.230 nan 0.000 0.432 18 V N 0.023 119.932 119.914 -0.008 0.000 2.324 18 V HA -0.375 3.723 4.120 -0.036 0.000 0.250 18 V C 2.457 178.501 176.094 -0.085 0.000 1.060 18 V CA 2.145 64.394 62.300 -0.085 0.000 1.042 18 V CB -0.539 31.185 31.823 -0.165 0.000 0.650 18 V HN 0.703 nan 8.190 nan 0.000 0.450 19 C N -1.136 118.127 119.300 -0.061 0.000 2.735 19 C HA 0.522 4.960 4.460 -0.036 0.000 0.271 19 C C 1.913 176.874 174.990 -0.047 0.000 1.281 19 C CA -0.482 58.523 59.018 -0.022 0.000 1.719 19 C CB -1.118 26.659 27.740 0.062 0.000 2.024 19 C HN 0.756 nan 8.230 nan 0.000 0.566 20 G N 1.658 110.379 108.800 -0.132 0.000 2.632 20 G HA2 -0.463 3.475 3.960 -0.036 0.000 0.322 20 G HA3 -0.463 3.475 3.960 -0.036 0.000 0.322 20 G C 0.818 175.640 174.900 -0.129 0.000 1.326 20 G CA 1.148 46.126 45.100 -0.203 0.000 0.986 20 G HN 0.462 nan 8.290 nan 0.000 0.541 21 E N -0.024 120.123 120.200 -0.089 0.000 2.355 21 E HA -0.244 4.084 4.350 -0.036 0.000 0.209 21 E C 2.492 179.079 176.600 -0.022 0.000 1.050 21 E CA 2.305 58.677 56.400 -0.046 0.000 0.843 21 E CB -0.095 29.586 29.700 -0.031 0.000 0.742 21 E HN 0.565 nan 8.360 nan 0.000 0.489 22 R N -1.386 119.109 120.500 -0.009 0.000 2.128 22 R HA 0.252 4.570 4.340 -0.036 0.000 0.211 22 R C 1.072 177.395 176.300 0.038 0.000 1.067 22 R CA 0.538 56.650 56.100 0.019 0.000 1.010 22 R CB 0.499 30.819 30.300 0.033 0.000 0.922 22 R HN 0.227 nan 8.270 nan 0.000 0.457 23 G N 0.541 109.376 108.800 0.057 0.000 2.466 23 G HA2 -0.109 3.830 3.960 -0.036 0.000 0.316 23 G HA3 -0.109 3.830 3.960 -0.036 0.000 0.316 23 G C -0.929 174.101 174.900 0.216 0.000 1.270 23 G CA -0.434 44.697 45.100 0.052 0.000 0.982 23 G HN 0.258 nan 8.290 nan 0.000 0.506 24 F N -2.249 117.750 119.950 0.082 0.000 2.693 24 F HA 0.758 5.261 4.527 -0.039 0.000 0.309 24 F C -0.748 175.134 175.800 0.137 0.000 1.129 24 F CA -2.014 56.013 58.000 0.046 0.000 0.948 24 F CB 1.017 40.016 39.000 -0.002 0.000 1.315 24 F HN 1.047 nan 8.300 nan 0.000 0.447 25 F N 1.332 121.469 119.950 0.312 0.000 2.375 25 F HA 0.595 5.103 4.527 -0.032 0.000 0.361 25 F C -1.340 174.663 175.800 0.339 0.000 1.117 25 F CA -1.643 56.481 58.000 0.207 0.000 1.037 25 F CB 0.656 39.716 39.000 0.101 0.000 1.192 25 F HN 0.652 nan 8.300 nan 0.000 0.452 26 Y N 3.279 123.769 120.300 0.317 0.000 2.425 26 Y HA 0.570 5.110 4.550 -0.017 0.000 0.347 26 Y C -0.769 175.257 175.900 0.210 0.000 0.976 26 Y CA -0.717 57.520 58.100 0.230 0.000 1.190 26 Y CB 1.150 39.787 38.460 0.295 0.000 1.136 26 Y HN 0.760 nan 8.280 nan 0.000 0.517 27 T N 9.402 123.811 114.554 -0.242 0.000 3.133 27 T HA 0.207 4.536 4.350 -0.036 0.000 0.368 27 T C -1.962 172.577 174.700 -0.268 0.000 1.190 27 T CA -0.748 61.256 62.100 -0.161 0.000 1.282 27 T CB 0.965 69.901 68.868 0.113 0.000 1.042 27 T HN 0.576 nan 8.240 nan 0.000 0.536 28 P HA 0.172 nan 4.420 nan 0.000 0.249 28 P C 0.892 178.130 177.300 -0.104 0.000 1.229 28 P CA 0.011 62.920 63.100 -0.318 0.000 0.788 28 P CB 0.470 31.930 31.700 -0.400 0.000 1.072 29 K N 0.465 120.816 120.400 -0.081 0.000 2.439 29 K HA 0.060 4.358 4.320 -0.036 0.000 0.197 29 K C 0.931 177.525 176.600 -0.009 0.000 1.041 29 K CA 0.857 57.126 56.287 -0.031 0.000 0.970 29 K CB 0.005 32.488 32.500 -0.028 0.000 0.773 29 K HN 0.362 nan 8.250 nan 0.000 0.479 30 T N 0.000 114.552 114.554 -0.003 0.000 3.816 30 T HA 0.000 4.328 4.350 -0.036 0.000 0.228 30 T CA 0.000 62.110 62.100 0.016 0.000 1.349 30 T CB 0.000 68.883 68.868 0.024 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658