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 1xw7_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG 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 0.000 175.819 175.800 0.031 0.000 0.967 1 F CA 0.000 58.013 58.000 0.022 0.000 1.383 1 F CB 0.000 39.015 39.000 0.025 0.000 1.145 2 V N 1.353 120.737 119.914 -0.883 0.000 2.894 2 V HA 0.340 4.460 4.120 0.000 0.000 0.373 2 V C 1.026 176.930 176.094 -0.317 0.000 1.286 2 V CA -0.297 61.711 62.300 -0.486 0.000 1.331 2 V CB -0.257 31.299 31.823 -0.445 0.000 1.415 2 V HN 0.739 nan 8.190 nan 0.000 0.585 3 N N 1.441 120.114 118.700 -0.044 0.000 2.037 3 N HA -0.263 4.477 4.740 0.000 0.000 0.196 3 N C 1.715 177.287 175.510 0.103 0.000 1.034 3 N CA 2.384 55.539 53.050 0.175 0.000 0.861 3 N CB -0.099 38.540 38.487 0.254 0.000 1.039 3 N HN 0.670 nan 8.380 nan 0.000 0.427 4 Q N -0.320 119.533 119.800 0.088 0.000 2.084 4 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 4 Q C 2.084 178.144 176.000 0.099 0.000 0.978 4 Q CA 1.079 56.938 55.803 0.092 0.000 0.844 4 Q CB -0.221 28.571 28.738 0.090 0.000 0.898 4 Q HN 0.588 nan 8.270 nan 0.000 0.426 5 H N 0.487 119.553 119.070 -0.007 0.000 2.389 5 H HA -0.063 4.494 4.556 0.000 0.000 0.299 5 H C 2.008 177.329 175.328 -0.012 0.000 1.081 5 H CA 1.056 57.096 56.048 -0.012 0.000 1.345 5 H CB 0.140 29.869 29.762 -0.055 0.000 1.393 5 H HN 0.195 nan 8.280 nan 0.000 0.520 6 L N -0.205 121.034 121.223 0.026 0.000 2.072 6 L HA -0.171 4.170 4.340 0.000 0.000 0.205 6 L C 3.270 180.195 176.870 0.091 0.000 1.079 6 L CA 0.998 55.856 54.840 0.031 0.000 0.752 6 L CB -0.722 41.402 42.059 0.107 0.000 0.906 6 L HN 0.364 nan 8.230 nan 0.000 0.436 7 C N 0.929 120.292 119.300 0.106 0.000 2.413 7 C HA -0.130 4.331 4.460 0.000 0.000 0.276 7 C C 2.934 177.962 174.990 0.063 0.000 1.236 7 C CA 1.063 60.154 59.018 0.120 0.000 1.735 7 C CB -1.298 26.493 27.740 0.086 0.000 2.031 7 C HN 0.640 nan 8.230 nan 0.000 0.474 8 G N -0.541 108.255 108.800 -0.006 0.000 2.475 8 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 8 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 8 G C 1.929 176.703 174.900 -0.210 0.000 1.125 8 G CA 1.356 46.410 45.100 -0.077 0.000 0.755 8 G HN 0.639 nan 8.290 nan 0.000 0.565 9 S N -0.339 115.216 115.700 -0.241 0.000 2.356 9 S HA -0.147 4.323 4.470 0.000 0.000 0.223 9 S C 2.177 176.597 174.600 -0.300 0.000 1.032 9 S CA 1.360 59.370 58.200 -0.317 0.000 1.005 9 S CB -0.460 62.517 63.200 -0.372 0.000 0.867 9 S HN 0.593 nan 8.310 nan 0.000 0.449 10 H N 0.676 119.678 119.070 -0.113 0.000 2.423 10 H HA 0.054 4.610 4.556 0.000 0.000 0.297 10 H C 2.222 177.491 175.328 -0.098 0.000 1.075 10 H CA 1.305 57.304 56.048 -0.083 0.000 1.342 10 H CB -0.348 29.384 29.762 -0.050 0.000 1.395 10 H HN 0.358 nan 8.280 nan 0.000 0.530 11 L N 0.722 121.937 121.223 -0.013 0.000 1.994 11 L HA -0.171 4.170 4.340 0.000 0.000 0.208 11 L C 2.797 179.563 176.870 -0.174 0.000 1.071 11 L CA 1.349 56.145 54.840 -0.072 0.000 0.745 11 L CB -0.338 41.687 42.059 -0.057 0.000 0.892 11 L HN 0.168 nan 8.230 nan 0.000 0.431 12 V N -3.819 115.945 119.914 -0.249 0.000 2.626 12 V HA -0.176 3.944 4.120 0.000 0.000 0.252 12 V C 2.285 178.288 176.094 -0.151 0.000 1.067 12 V CA 1.535 63.680 62.300 -0.258 0.000 1.081 12 V CB -0.583 31.117 31.823 -0.204 0.000 0.686 12 V HN 0.421 nan 8.190 nan 0.000 0.468 13 E N 1.073 121.208 120.200 -0.108 0.000 2.152 13 E HA -0.070 4.280 4.350 0.000 0.000 0.192 13 E C 2.228 178.830 176.600 0.004 0.000 0.983 13 E CA 1.496 57.877 56.400 -0.033 0.000 0.818 13 E CB -0.032 29.630 29.700 -0.065 0.000 0.758 13 E HN 0.695 nan 8.360 nan 0.000 0.467 14 A N 0.876 123.662 122.820 -0.057 0.000 1.897 14 A HA -0.065 4.255 4.320 0.000 0.000 0.215 14 A C 2.372 179.868 177.584 -0.147 0.000 1.181 14 A CA 0.694 52.693 52.037 -0.062 0.000 0.620 14 A CB -0.555 18.413 19.000 -0.054 0.000 0.821 14 A HN 0.228 nan 8.150 nan 0.000 0.443 15 L N -1.935 119.099 121.223 -0.317 0.000 2.046 15 L HA -0.205 4.135 4.340 0.000 0.000 0.208 15 L C 2.597 179.183 176.870 -0.474 0.000 1.077 15 L CA 1.874 56.361 54.840 -0.587 0.000 0.747 15 L CB -0.729 40.548 42.059 -1.303 0.000 0.896 15 L HN 0.602 nan 8.230 nan 0.000 0.432 16 Y N 0.643 120.715 120.300 -0.379 0.000 2.151 16 Y HA -0.317 4.233 4.550 0.000 0.000 0.284 16 Y C 2.356 178.244 175.900 -0.020 0.000 1.166 16 Y CA 1.822 59.917 58.100 -0.009 0.000 1.163 16 Y CB -0.117 38.380 38.460 0.062 0.000 0.974 16 Y HN 0.064 nan 8.280 nan 0.000 0.511 17 L N -0.832 120.363 121.223 -0.046 0.000 2.044 17 L HA -0.083 4.257 4.340 0.000 0.000 0.205 17 L C 2.199 178.992 176.870 -0.128 0.000 1.075 17 L CA 1.608 56.398 54.840 -0.084 0.000 0.747 17 L CB -0.840 41.229 42.059 0.016 0.000 0.903 17 L HN 0.120 nan 8.230 nan 0.000 0.435 18 V N -1.292 118.554 119.914 -0.114 0.000 2.453 18 V HA -0.259 3.861 4.120 0.000 0.000 0.247 18 V C 2.460 178.499 176.094 -0.092 0.000 1.048 18 V CA 1.690 63.934 62.300 -0.093 0.000 1.049 18 V CB -0.678 31.095 31.823 -0.084 0.000 0.672 18 V HN 0.607 nan 8.190 nan 0.000 0.457 19 C N -0.114 119.121 119.300 -0.108 0.000 2.468 19 C HA 0.397 4.857 4.460 0.000 0.000 0.277 19 C C 2.017 176.969 174.990 -0.063 0.000 1.400 19 C CA -0.038 58.953 59.018 -0.046 0.000 1.770 19 C CB -1.431 26.334 27.740 0.043 0.000 1.905 19 C HN 0.790 nan 8.230 nan 0.000 0.519 20 G N 1.313 110.017 108.800 -0.159 0.000 2.614 20 G HA2 -0.354 3.606 3.960 0.000 0.000 0.303 20 G HA3 -0.354 3.606 3.960 0.000 0.000 0.303 20 G C 0.620 175.440 174.900 -0.133 0.000 1.270 20 G CA 0.787 45.772 45.100 -0.191 0.000 0.988 20 G HN 0.505 nan 8.290 nan 0.000 0.551 21 E N 0.597 120.745 120.200 -0.087 0.000 2.265 21 E HA -0.098 4.252 4.350 0.000 0.000 0.196 21 E C 2.703 179.283 176.600 -0.033 0.000 0.996 21 E CA 1.057 57.425 56.400 -0.052 0.000 0.832 21 E CB -0.091 29.587 29.700 -0.036 0.000 0.756 21 E HN 0.508 nan 8.360 nan 0.000 0.491 22 R N 0.313 120.800 120.500 -0.021 0.000 2.148 22 R HA 0.011 4.351 4.340 0.000 0.000 0.227 22 R C 1.216 177.516 176.300 0.000 0.000 1.103 22 R CA 0.530 56.629 56.100 -0.002 0.000 0.983 22 R CB -0.245 30.065 30.300 0.016 0.000 0.874 22 R HN 0.173 nan 8.270 nan 0.000 0.451 23 G N 0.643 109.459 108.800 0.027 0.000 2.741 23 G HA2 -0.214 3.746 3.960 0.000 0.000 0.222 23 G HA3 -0.214 3.746 3.960 0.000 0.000 0.222 23 G C -0.411 174.587 174.900 0.163 0.000 1.364 23 G CA -0.155 44.961 45.100 0.027 0.000 0.866 23 G HN 0.367 nan 8.290 nan 0.000 0.555 24 F N -3.652 116.228 119.950 -0.118 0.000 2.770 24 F HA 0.766 5.294 4.527 0.001 0.000 0.313 24 F C -1.310 174.420 175.800 -0.117 0.000 1.154 24 F CA -2.189 55.782 58.000 -0.048 0.000 0.923 24 F CB 0.593 39.616 39.000 0.040 0.000 1.301 24 F HN 0.602 nan 8.300 nan 0.000 0.449 25 F N 1.924 121.988 119.950 0.190 0.000 2.443 25 F HA 0.528 5.055 4.527 -0.000 0.000 0.335 25 F C -0.938 175.054 175.800 0.320 0.000 1.104 25 F CA -0.843 57.217 58.000 0.100 0.000 1.013 25 F CB 1.730 40.769 39.000 0.066 0.000 1.136 25 F HN 0.586 nan 8.300 nan 0.000 0.470 26 Y N 2.648 123.140 120.300 0.319 0.000 2.388 26 Y HA 0.453 5.003 4.550 0.000 0.000 0.328 26 Y C -0.416 175.600 175.900 0.193 0.000 0.963 26 Y CA -1.276 57.004 58.100 0.299 0.000 1.240 26 Y CB 1.144 39.796 38.460 0.320 0.000 1.118 26 Y HN 0.561 nan 8.280 nan 0.000 0.484 27 T N 5.319 119.667 114.554 -0.343 0.000 3.064 27 T HA 0.362 4.712 4.350 0.000 0.000 0.367 27 T C -2.926 171.524 174.700 -0.417 0.000 1.202 27 T CA -2.145 59.750 62.100 -0.342 0.000 1.133 27 T CB 1.011 69.803 68.868 -0.126 0.000 1.074 27 T HN 0.542 nan 8.240 nan 0.000 0.519 28 P HA 0.132 nan 4.420 nan 0.000 0.252 28 P C -0.486 176.734 177.300 -0.134 0.000 1.635 28 P CA -0.099 62.819 63.100 -0.303 0.000 1.206 28 P CB -0.482 31.090 31.700 -0.214 0.000 1.911 29 K N 1.322 121.662 120.400 -0.100 0.000 2.394 29 K HA 0.379 4.699 4.320 0.000 0.000 0.260 29 K C 0.422 177.006 176.600 -0.028 0.000 0.967 29 K CA -0.688 55.565 56.287 -0.057 0.000 0.855 29 K CB 0.820 33.284 32.500 -0.059 0.000 1.101 29 K HN 0.150 nan 8.250 nan 0.000 0.433 30 T N 0.000 114.545 114.554 -0.015 0.000 3.816 30 T HA 0.000 4.350 4.350 0.000 0.000 0.228 30 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 30 T CB 0.000 68.869 68.868 0.001 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658