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 2a3g_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 0.000 175.801 175.800 0.001 0.000 0.967 1 F CA 0.000 58.000 58.000 0.000 0.000 1.383 1 F CB 0.000 39.000 39.000 -0.001 0.000 1.145 2 V N -0.732 119.307 119.914 0.207 0.000 3.096 2 V HA 0.705 4.804 4.120 -0.035 0.000 0.319 2 V C -0.202 175.944 176.094 0.087 0.000 1.103 2 V CA -1.001 61.365 62.300 0.110 0.000 1.016 2 V CB 1.842 33.711 31.823 0.077 0.000 1.090 2 V HN 0.665 nan 8.190 nan 0.000 0.449 3 N N 2.042 120.778 118.700 0.061 0.000 2.508 3 N HA 0.314 5.033 4.740 -0.035 0.000 0.264 3 N C -0.529 175.010 175.510 0.048 0.000 1.216 3 N CA -0.055 53.024 53.050 0.050 0.000 0.943 3 N CB 0.578 39.087 38.487 0.037 0.000 1.113 3 N HN 0.721 nan 8.380 nan 0.000 0.447 4 Q N 0.429 120.260 119.800 0.052 0.000 2.397 4 Q HA 0.188 4.507 4.340 -0.035 0.000 0.275 4 Q C -0.930 175.139 176.000 0.116 0.000 1.090 4 Q CA -0.454 55.386 55.803 0.063 0.000 0.809 4 Q CB 2.336 31.093 28.738 0.032 0.000 1.362 4 Q HN 0.628 nan 8.270 nan 0.000 0.431 5 H N 2.950 122.015 119.070 -0.007 0.000 2.685 5 H HA 0.466 5.006 4.556 -0.026 0.000 0.286 5 H C -1.037 174.288 175.328 -0.005 0.000 1.102 5 H CA -0.338 55.708 56.048 -0.003 0.000 1.254 5 H CB 0.189 29.946 29.762 -0.010 0.000 1.397 5 H HN 0.347 nan 8.280 nan 0.000 0.473 6 L N 6.155 127.390 121.223 0.020 0.000 2.325 6 L HA 0.380 4.699 4.340 -0.035 0.000 0.281 6 L C -0.724 176.128 176.870 -0.029 0.000 1.004 6 L CA -0.668 54.149 54.840 -0.039 0.000 0.823 6 L CB 1.517 43.591 42.059 0.025 0.000 1.236 6 L HN 0.612 nan 8.230 nan 0.000 0.415 7 C N 1.882 121.151 119.300 -0.051 0.000 2.707 7 C HA 0.896 5.335 4.460 -0.035 0.000 0.313 7 C C 1.134 176.170 174.990 0.076 0.000 1.209 7 C CA 0.031 59.055 59.018 0.009 0.000 1.635 7 C CB 1.129 28.835 27.740 -0.056 0.000 2.206 7 C HN 1.102 nan 8.230 nan 0.000 0.485 8 G N 2.342 111.178 108.800 0.059 0.000 2.582 8 G HA2 -0.308 3.631 3.960 -0.035 0.000 0.288 8 G HA3 -0.308 3.631 3.960 -0.035 0.000 0.288 8 G C 1.159 176.018 174.900 -0.070 0.000 1.247 8 G CA 0.959 46.066 45.100 0.011 0.000 0.972 8 G HN 1.647 nan 8.290 nan 0.000 0.557 9 S N -0.663 114.924 115.700 -0.188 0.000 2.469 9 S HA -0.114 4.335 4.470 -0.035 0.000 0.238 9 S C 1.715 176.155 174.600 -0.266 0.000 0.998 9 S CA 1.871 59.916 58.200 -0.259 0.000 0.957 9 S CB -0.422 62.602 63.200 -0.294 0.000 0.764 9 S HN 0.710 nan 8.310 nan 0.000 0.514 10 H N 0.609 119.634 119.070 -0.073 0.000 2.457 10 H HA 0.097 4.626 4.556 -0.045 0.000 0.294 10 H C 2.046 177.332 175.328 -0.071 0.000 1.064 10 H CA 1.347 57.353 56.048 -0.071 0.000 1.330 10 H CB -0.301 29.416 29.762 -0.074 0.000 1.395 10 H HN 0.399 nan 8.280 nan 0.000 0.541 11 L N 0.401 121.642 121.223 0.030 0.000 2.044 11 L HA -0.071 4.248 4.340 -0.035 0.000 0.205 11 L C 2.333 179.156 176.870 -0.079 0.000 1.075 11 L CA 0.991 55.836 54.840 0.007 0.000 0.747 11 L CB -0.627 41.478 42.059 0.077 0.000 0.903 11 L HN -0.089 nan 8.230 nan 0.000 0.435 12 V N 0.089 119.910 119.914 -0.154 0.000 2.568 12 V HA -0.226 3.873 4.120 -0.035 0.000 0.253 12 V C 2.626 178.634 176.094 -0.144 0.000 1.072 12 V CA 1.613 63.787 62.300 -0.211 0.000 1.084 12 V CB -0.693 30.970 31.823 -0.267 0.000 0.676 12 V HN 0.480 nan 8.190 nan 0.000 0.469 13 E N 0.201 120.346 120.200 -0.092 0.000 2.072 13 E HA -0.128 4.201 4.350 -0.035 0.000 0.190 13 E C 2.410 179.000 176.600 -0.018 0.000 0.982 13 E CA 1.387 57.770 56.400 -0.028 0.000 0.803 13 E CB -0.325 29.367 29.700 -0.014 0.000 0.755 13 E HN 0.573 nan 8.360 nan 0.000 0.453 14 A N 1.347 124.130 122.820 -0.062 0.000 1.902 14 A HA -0.138 4.161 4.320 -0.035 0.000 0.217 14 A C 2.373 179.853 177.584 -0.174 0.000 1.181 14 A CA 1.010 52.993 52.037 -0.089 0.000 0.623 14 A CB -0.745 18.212 19.000 -0.072 0.000 0.818 14 A HN 0.162 nan 8.150 nan 0.000 0.443 15 L N -2.045 119.000 121.223 -0.296 0.000 2.042 15 L HA -0.220 4.099 4.340 -0.035 0.000 0.210 15 L C 2.610 179.110 176.870 -0.617 0.000 1.076 15 L CA 1.937 56.429 54.840 -0.581 0.000 0.749 15 L CB -0.599 40.816 42.059 -1.072 0.000 0.893 15 L HN 0.636 nan 8.230 nan 0.000 0.432 16 Y N 0.428 120.415 120.300 -0.522 0.000 2.181 16 Y HA -0.242 4.297 4.550 -0.019 0.000 0.288 16 Y C 2.292 178.137 175.900 -0.090 0.000 1.146 16 Y CA 1.498 59.506 58.100 -0.153 0.000 1.164 16 Y CB -0.145 38.311 38.460 -0.007 0.000 0.982 16 Y HN 0.009 nan 8.280 nan 0.000 0.515 17 L N -1.263 119.881 121.223 -0.132 0.000 2.056 17 L HA -0.188 4.131 4.340 -0.035 0.000 0.207 17 L C 2.297 179.037 176.870 -0.218 0.000 1.078 17 L CA 1.011 55.747 54.840 -0.174 0.000 0.749 17 L CB -0.568 41.450 42.059 -0.068 0.000 0.901 17 L HN 0.124 nan 8.230 nan 0.000 0.433 18 V N -1.391 118.400 119.914 -0.206 0.000 2.488 18 V HA -0.239 3.860 4.120 -0.035 0.000 0.246 18 V C 2.290 178.301 176.094 -0.139 0.000 1.046 18 V CA 1.540 63.735 62.300 -0.175 0.000 1.053 18 V CB -0.059 31.667 31.823 -0.160 0.000 0.679 18 V HN 0.541 nan 8.190 nan 0.000 0.458 19 C N -0.719 118.494 119.300 -0.144 0.000 2.504 19 C HA 0.462 4.901 4.460 -0.035 0.000 0.279 19 C C 2.035 176.979 174.990 -0.077 0.000 1.358 19 C CA -0.050 58.940 59.018 -0.047 0.000 1.747 19 C CB -0.963 26.829 27.740 0.088 0.000 2.037 19 C HN 0.760 nan 8.230 nan 0.000 0.503 20 G N 1.318 109.979 108.800 -0.231 0.000 2.627 20 G HA2 -0.409 3.530 3.960 -0.035 0.000 0.312 20 G HA3 -0.409 3.530 3.960 -0.035 0.000 0.312 20 G C 1.059 175.886 174.900 -0.122 0.000 1.299 20 G CA 1.642 46.554 45.100 -0.313 0.000 0.989 20 G HN 0.622 nan 8.290 nan 0.000 0.547 21 E N 0.002 120.158 120.200 -0.073 0.000 2.331 21 E HA -0.143 4.186 4.350 -0.035 0.000 0.199 21 E C 2.461 179.071 176.600 0.017 0.000 1.008 21 E CA 2.084 58.477 56.400 -0.011 0.000 0.843 21 E CB -0.467 29.229 29.700 -0.007 0.000 0.761 21 E HN 0.766 nan 8.360 nan 0.000 0.507 22 R N -1.134 119.381 120.500 0.025 0.000 2.148 22 R HA 0.251 4.570 4.340 -0.035 0.000 0.227 22 R C 1.481 177.833 176.300 0.086 0.000 1.103 22 R CA 0.444 56.576 56.100 0.054 0.000 0.983 22 R CB -0.266 30.069 30.300 0.059 0.000 0.874 22 R HN 0.594 nan 8.270 nan 0.000 0.451 23 G N 0.516 109.384 108.800 0.112 0.000 2.795 23 G HA2 -0.179 3.760 3.960 -0.035 0.000 0.664 23 G HA3 -0.179 3.760 3.960 -0.035 0.000 0.664 23 G C -0.465 174.590 174.900 0.258 0.000 1.381 23 G CA -0.265 44.900 45.100 0.108 0.000 0.853 23 G HN 0.319 nan 8.290 nan 0.000 0.545 24 F N -2.934 117.056 119.950 0.066 0.000 2.779 24 F HA 0.856 5.360 4.527 -0.040 0.000 0.316 24 F C -1.403 174.468 175.800 0.118 0.000 1.164 24 F CA -2.247 55.850 58.000 0.161 0.000 0.924 24 F CB 0.904 39.979 39.000 0.126 0.000 1.348 24 F HN 0.581 nan 8.300 nan 0.000 0.467 25 F N 1.520 121.626 119.950 0.261 0.000 2.507 25 F HA 0.458 4.966 4.527 -0.033 0.000 0.325 25 F C -1.141 174.880 175.800 0.368 0.000 1.116 25 F CA -1.017 57.079 58.000 0.159 0.000 0.930 25 F CB 1.770 40.826 39.000 0.093 0.000 1.146 25 F HN 0.556 nan 8.300 nan 0.000 0.447 26 Y N 2.986 123.448 120.300 0.269 0.000 2.417 26 Y HA 0.458 4.997 4.550 -0.019 0.000 0.336 26 Y C -0.146 175.862 175.900 0.180 0.000 0.961 26 Y CA -1.137 57.124 58.100 0.269 0.000 1.215 26 Y CB 0.924 39.536 38.460 0.254 0.000 1.120 26 Y HN 0.567 nan 8.280 nan 0.000 0.499 27 T N 6.541 120.980 114.554 -0.192 0.000 3.064 27 T HA 0.516 4.845 4.350 -0.035 0.000 0.367 27 T C -2.489 172.026 174.700 -0.307 0.000 1.202 27 T CA -1.352 60.633 62.100 -0.191 0.000 1.133 27 T CB 0.635 69.496 68.868 -0.011 0.000 1.074 27 T HN 0.528 nan 8.240 nan 0.000 0.519 28 P HA 0.504 nan 4.420 nan 0.000 0.281 28 P C -0.784 176.437 177.300 -0.131 0.000 1.281 28 P CA -0.811 62.114 63.100 -0.293 0.000 0.811 28 P CB 1.427 32.934 31.700 -0.322 0.000 1.154 29 K N -0.314 120.041 120.400 -0.074 0.000 2.098 29 K HA 0.656 4.955 4.320 -0.035 0.000 0.258 29 K C -0.764 175.822 176.600 -0.023 0.000 0.973 29 K CA -0.452 55.812 56.287 -0.038 0.000 0.898 29 K CB 0.932 33.419 32.500 -0.022 0.000 1.057 29 K HN 0.698 nan 8.250 nan 0.000 0.447 30 A N 0.000 122.812 122.820 -0.013 0.000 2.254 30 A HA 0.000 4.299 4.320 -0.035 0.000 0.244 30 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 30 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486