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 1b17_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 0.000 175.780 175.800 -0.033 0.000 0.967 1 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 1 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 2 V N 2.087 121.756 119.914 -0.408 0.000 2.795 2 V HA 0.150 4.270 4.120 0.001 0.000 0.243 2 V C 0.316 176.276 176.094 -0.223 0.000 1.069 2 V CA 1.141 63.149 62.300 -0.486 0.000 1.089 2 V CB -0.395 31.056 31.823 -0.619 0.000 0.756 2 V HN 0.379 nan 8.190 nan 0.000 0.471 3 N N 3.418 122.038 118.700 -0.133 0.000 3.245 3 N HA 0.212 4.953 4.740 0.001 0.000 0.296 3 N C -0.096 175.367 175.510 -0.079 0.000 1.254 3 N CA 0.057 53.047 53.050 -0.099 0.000 1.190 3 N CB 0.310 38.756 38.487 -0.068 0.000 1.460 3 N HN 0.750 nan 8.380 nan 0.000 0.538 4 Q N -0.986 118.754 119.800 -0.101 0.000 2.832 4 Q HA 0.275 4.616 4.340 0.001 0.000 0.322 4 Q C -1.266 174.656 176.000 -0.130 0.000 0.842 4 Q CA -0.871 54.883 55.803 -0.082 0.000 0.780 4 Q CB 1.288 30.038 28.738 0.020 0.000 1.411 4 Q HN 0.234 nan 8.270 nan 0.000 0.490 5 H N 0.671 119.746 119.070 0.008 0.000 2.742 5 H HA 0.378 4.935 4.556 0.001 0.000 0.302 5 H C -0.722 174.620 175.328 0.025 0.000 1.069 5 H CA 0.190 56.244 56.048 0.009 0.000 1.446 5 H CB 0.585 30.353 29.762 0.010 0.000 1.462 5 H HN 0.288 nan 8.280 nan 0.000 0.499 6 L N 4.594 125.876 121.223 0.099 0.000 2.319 6 L HA 0.317 4.657 4.340 0.001 0.000 0.281 6 L C -0.475 176.436 176.870 0.068 0.000 1.005 6 L CA -0.446 54.446 54.840 0.086 0.000 0.828 6 L CB 1.188 43.261 42.059 0.025 0.000 1.227 6 L HN 0.568 nan 8.230 nan 0.000 0.415 7 C N 1.875 121.198 119.300 0.039 0.000 2.707 7 C HA 0.881 5.342 4.460 0.001 0.000 0.313 7 C C 1.174 176.125 174.990 -0.065 0.000 1.209 7 C CA -0.074 58.943 59.018 -0.003 0.000 1.635 7 C CB 1.049 28.771 27.740 -0.029 0.000 2.206 7 C HN 1.090 nan 8.230 nan 0.000 0.485 8 G N 2.514 111.305 108.800 -0.014 0.000 2.611 8 G HA2 -0.340 3.621 3.960 0.001 0.000 0.301 8 G HA3 -0.340 3.621 3.960 0.001 0.000 0.301 8 G C 1.322 176.174 174.900 -0.080 0.000 1.233 8 G CA 1.356 46.432 45.100 -0.038 0.000 0.993 8 G HN 1.678 nan 8.290 nan 0.000 0.553 9 S N -0.624 115.057 115.700 -0.033 0.000 2.419 9 S HA -0.152 4.318 4.470 0.001 0.000 0.235 9 S C 1.753 176.424 174.600 0.119 0.000 1.019 9 S CA 2.139 60.354 58.200 0.025 0.000 0.982 9 S CB -0.728 62.523 63.200 0.085 0.000 0.789 9 S HN 0.811 nan 8.310 nan 0.000 0.490 10 H N 0.239 119.280 119.070 -0.048 0.000 2.389 10 H HA 0.046 4.603 4.556 0.001 0.000 0.299 10 H C 2.207 177.502 175.328 -0.056 0.000 1.081 10 H CA 1.160 57.192 56.048 -0.027 0.000 1.345 10 H CB -0.128 29.634 29.762 0.001 0.000 1.393 10 H HN 0.327 nan 8.280 nan 0.000 0.520 11 L N 0.847 122.093 121.223 0.039 0.000 2.072 11 L HA -0.099 4.242 4.340 0.001 0.000 0.205 11 L C 2.251 179.010 176.870 -0.185 0.000 1.079 11 L CA 1.059 55.863 54.840 -0.060 0.000 0.752 11 L CB -0.513 41.528 42.059 -0.030 0.000 0.906 11 L HN -0.002 nan 8.230 nan 0.000 0.436 12 V N -0.021 119.735 119.914 -0.263 0.000 2.343 12 V HA -0.282 3.838 4.120 0.001 0.000 0.247 12 V C 2.529 178.502 176.094 -0.202 0.000 1.051 12 V CA 2.048 64.151 62.300 -0.328 0.000 1.036 12 V CB -0.582 31.055 31.823 -0.310 0.000 0.654 12 V HN 0.514 nan 8.190 nan 0.000 0.451 13 E N -0.021 120.136 120.200 -0.071 0.000 2.106 13 E HA -0.141 4.209 4.350 0.001 0.000 0.192 13 E C 2.326 178.969 176.600 0.071 0.000 0.984 13 E CA 1.138 57.562 56.400 0.041 0.000 0.806 13 E CB -0.260 29.469 29.700 0.049 0.000 0.750 13 E HN 0.611 nan 8.360 nan 0.000 0.458 14 A N 1.348 124.160 122.820 -0.012 0.000 1.902 14 A HA -0.148 4.173 4.320 0.001 0.000 0.217 14 A C 2.193 179.676 177.584 -0.168 0.000 1.181 14 A CA 0.955 52.967 52.037 -0.041 0.000 0.623 14 A CB -0.606 18.309 19.000 -0.142 0.000 0.818 14 A HN 0.126 nan 8.150 nan 0.000 0.443 15 L N -1.955 119.059 121.223 -0.349 0.000 2.046 15 L HA -0.204 4.137 4.340 0.001 0.000 0.208 15 L C 2.600 179.132 176.870 -0.563 0.000 1.077 15 L CA 1.834 56.309 54.840 -0.609 0.000 0.747 15 L CB -0.607 40.769 42.059 -1.140 0.000 0.896 15 L HN 0.630 nan 8.230 nan 0.000 0.432 16 Y N 0.645 120.618 120.300 -0.546 0.000 2.128 16 Y HA -0.274 4.276 4.550 0.001 0.000 0.284 16 Y C 2.276 178.194 175.900 0.030 0.000 1.154 16 Y CA 1.639 59.705 58.100 -0.057 0.000 1.149 16 Y CB -0.329 38.172 38.460 0.068 0.000 0.976 16 Y HN -0.002 nan 8.280 nan 0.000 0.505 17 L N -1.214 119.927 121.223 -0.137 0.000 2.056 17 L HA -0.190 4.151 4.340 0.001 0.000 0.207 17 L C 2.358 179.189 176.870 -0.066 0.000 1.078 17 L CA 1.070 55.829 54.840 -0.135 0.000 0.749 17 L CB -0.652 41.496 42.059 0.147 0.000 0.901 17 L HN 0.135 nan 8.230 nan 0.000 0.433 18 V N -1.179 118.711 119.914 -0.040 0.000 2.323 18 V HA -0.262 3.858 4.120 0.001 0.000 0.244 18 V C 2.428 178.491 176.094 -0.052 0.000 1.041 18 V CA 1.690 63.962 62.300 -0.047 0.000 1.025 18 V CB -0.317 31.437 31.823 -0.116 0.000 0.656 18 V HN 0.542 nan 8.190 nan 0.000 0.451 19 C N -0.151 119.120 119.300 -0.049 0.000 2.448 19 C HA 0.329 4.790 4.460 0.001 0.000 0.280 19 C C 2.037 177.040 174.990 0.021 0.000 1.398 19 C CA 0.085 59.119 59.018 0.026 0.000 1.774 19 C CB -1.509 26.316 27.740 0.142 0.000 1.888 19 C HN 0.828 nan 8.230 nan 0.000 0.519 20 G N 1.286 110.053 108.800 -0.056 0.000 2.634 20 G HA2 -0.315 3.645 3.960 0.001 0.000 0.309 20 G HA3 -0.315 3.645 3.960 0.001 0.000 0.309 20 G C 0.669 175.565 174.900 -0.007 0.000 1.265 20 G CA 0.764 45.809 45.100 -0.092 0.000 0.998 20 G HN 0.383 nan 8.290 nan 0.000 0.551 21 E N 0.976 121.177 120.200 0.003 0.000 2.409 21 E HA -0.032 4.318 4.350 0.001 0.000 0.198 21 E C 2.629 179.257 176.600 0.047 0.000 1.024 21 E CA 0.828 57.246 56.400 0.030 0.000 0.861 21 E CB -0.177 29.536 29.700 0.020 0.000 0.788 21 E HN 0.609 nan 8.360 nan 0.000 0.521 22 R N 0.175 120.709 120.500 0.056 0.000 2.115 22 R HA 0.049 4.389 4.340 0.001 0.000 0.226 22 R C 1.199 177.556 176.300 0.095 0.000 1.100 22 R CA 0.764 56.906 56.100 0.070 0.000 0.980 22 R CB -0.129 30.216 30.300 0.075 0.000 0.875 22 R HN 0.187 nan 8.270 nan 0.000 0.445 23 G N 0.369 109.248 108.800 0.131 0.000 2.760 23 G HA2 -0.205 3.755 3.960 0.001 0.000 0.246 23 G HA3 -0.205 3.755 3.960 0.001 0.000 0.246 23 G C -0.430 174.617 174.900 0.244 0.000 1.359 23 G CA -0.218 44.955 45.100 0.122 0.000 0.861 23 G HN 0.336 nan 8.290 nan 0.000 0.541 24 F N -2.760 117.264 119.950 0.123 0.000 2.817 24 F HA 0.812 5.339 4.527 0.001 0.000 0.317 24 F C -0.783 175.146 175.800 0.215 0.000 1.168 24 F CA -1.726 56.339 58.000 0.107 0.000 0.911 24 F CB 0.859 39.864 39.000 0.008 0.000 1.337 24 F HN 1.267 nan 8.300 nan 0.000 0.464 25 F N 0.717 120.860 119.950 0.321 0.000 2.540 25 F HA 0.736 5.263 4.527 0.001 0.000 0.317 25 F C -1.908 174.138 175.800 0.410 0.000 1.104 25 F CA -1.623 56.511 58.000 0.223 0.000 0.913 25 F CB 1.452 40.515 39.000 0.106 0.000 1.170 25 F HN 0.696 nan 8.300 nan 0.000 0.450 26 Y N 2.270 122.775 120.300 0.340 0.000 2.328 26 Y HA 0.630 5.181 4.550 0.001 0.000 0.333 26 Y C -1.124 174.899 175.900 0.205 0.000 0.958 26 Y CA -1.012 57.229 58.100 0.235 0.000 1.167 26 Y CB 1.812 40.437 38.460 0.274 0.000 1.151 26 Y HN 0.795 nan 8.280 nan 0.000 0.470 27 T N 8.978 123.374 114.554 -0.263 0.000 2.991 27 T HA 0.245 4.595 4.350 0.001 0.000 0.347 27 T C -1.909 172.559 174.700 -0.388 0.000 1.122 27 T CA -0.974 60.977 62.100 -0.248 0.000 1.062 27 T CB 1.273 70.157 68.868 0.027 0.000 1.043 27 T HN 0.480 nan 8.240 nan 0.000 0.491 28 P HA -0.015 nan 4.420 nan 0.000 0.213 28 P C 0.250 177.465 177.300 -0.141 0.000 1.170 28 P CA 0.819 63.720 63.100 -0.332 0.000 0.898 28 P CB 0.206 31.765 31.700 -0.236 0.000 0.787 29 K N 0.171 120.510 120.400 -0.102 0.000 2.142 29 K HA 0.451 4.771 4.320 0.001 0.000 0.250 29 K C 0.005 176.581 176.600 -0.040 0.000 1.148 29 K CA -0.218 56.038 56.287 -0.051 0.000 1.040 29 K CB -0.455 32.024 32.500 -0.034 0.000 1.569 29 K HN 0.096 nan 8.250 nan 0.000 0.361 30 A N 0.000 122.802 122.820 -0.031 0.000 2.254 30 A HA 0.000 4.320 4.320 0.001 0.000 0.244 30 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 30 A CB 0.000 19.004 19.000 0.006 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486