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 1w8p_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFYFTPK 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 0.000 175.836 175.800 0.061 0.000 0.967 1 F CA 0.000 58.019 58.000 0.031 0.000 1.383 1 F CB 0.000 39.024 39.000 0.040 0.000 1.145 2 V N 1.680 121.723 119.914 0.214 0.000 2.343 2 V HA -0.315 3.805 4.120 0.001 0.000 0.247 2 V C 2.218 178.448 176.094 0.227 0.000 1.051 2 V CA 2.448 64.869 62.300 0.202 0.000 1.036 2 V CB -0.486 31.421 31.823 0.139 0.000 0.654 2 V HN 0.891 nan 8.190 nan 0.000 0.451 3 N N 1.549 120.365 118.700 0.193 0.000 2.061 3 N HA -0.289 4.452 4.740 0.001 0.000 0.193 3 N C 1.684 177.284 175.510 0.150 0.000 1.030 3 N CA 2.179 55.315 53.050 0.143 0.000 0.856 3 N CB -0.826 37.718 38.487 0.094 0.000 1.023 3 N HN 0.664 nan 8.380 nan 0.000 0.424 4 Q N -0.971 118.937 119.800 0.179 0.000 2.119 4 Q HA -0.176 4.164 4.340 0.001 0.000 0.201 4 Q C 1.863 177.997 176.000 0.225 0.000 0.972 4 Q CA 1.493 57.401 55.803 0.176 0.000 0.847 4 Q CB -0.506 28.339 28.738 0.179 0.000 0.903 4 Q HN 0.587 nan 8.270 nan 0.000 0.433 5 H N 1.619 120.770 119.070 0.136 0.000 2.321 5 H HA -0.057 4.500 4.556 0.002 0.000 0.300 5 H C 1.927 177.308 175.328 0.090 0.000 1.087 5 H CA 1.585 57.702 56.048 0.114 0.000 1.319 5 H CB -0.241 29.578 29.762 0.096 0.000 1.379 5 H HN 0.106 nan 8.280 nan 0.000 0.501 6 L N -0.982 120.267 121.223 0.044 0.000 2.046 6 L HA -0.227 4.113 4.340 0.001 0.000 0.208 6 L C 3.024 179.951 176.870 0.094 0.000 1.077 6 L CA 1.282 56.129 54.840 0.012 0.000 0.747 6 L CB -0.912 41.206 42.059 0.098 0.000 0.896 6 L HN 0.456 nan 8.230 nan 0.000 0.432 7 C N 0.889 120.262 119.300 0.122 0.000 2.413 7 C HA -0.148 4.312 4.460 0.001 0.000 0.277 7 C C 2.972 178.027 174.990 0.109 0.000 1.228 7 C CA 1.047 60.145 59.018 0.132 0.000 1.731 7 C CB -1.337 26.466 27.740 0.105 0.000 2.042 7 C HN 0.671 nan 8.230 nan 0.000 0.468 8 G N -0.504 108.359 108.800 0.104 0.000 2.547 8 G HA2 -0.362 3.598 3.960 0.001 0.000 0.221 8 G HA3 -0.362 3.598 3.960 0.001 0.000 0.221 8 G C 1.939 176.715 174.900 -0.207 0.000 1.140 8 G CA 1.557 46.688 45.100 0.051 0.000 0.760 8 G HN 0.651 nan 8.290 nan 0.000 0.583 9 S N -0.417 115.158 115.700 -0.209 0.000 2.368 9 S HA -0.150 4.320 4.470 0.001 0.000 0.225 9 S C 2.171 176.595 174.600 -0.293 0.000 1.030 9 S CA 1.486 59.507 58.200 -0.299 0.000 0.999 9 S CB -0.492 62.498 63.200 -0.350 0.000 0.844 9 S HN 0.600 nan 8.310 nan 0.000 0.459 10 H N 0.645 119.644 119.070 -0.119 0.000 2.423 10 H HA 0.067 4.622 4.556 -0.001 0.000 0.297 10 H C 2.181 177.450 175.328 -0.098 0.000 1.075 10 H CA 1.355 57.351 56.048 -0.087 0.000 1.342 10 H CB -0.277 29.454 29.762 -0.053 0.000 1.395 10 H HN 0.373 nan 8.280 nan 0.000 0.530 11 L N -0.050 121.169 121.223 -0.007 0.000 2.056 11 L HA -0.135 4.205 4.340 0.001 0.000 0.207 11 L C 2.628 179.398 176.870 -0.167 0.000 1.078 11 L CA 0.562 55.380 54.840 -0.036 0.000 0.749 11 L CB -0.219 41.882 42.059 0.069 0.000 0.901 11 L HN 0.050 nan 8.230 nan 0.000 0.433 12 V N -0.198 119.525 119.914 -0.318 0.000 2.427 12 V HA -0.271 3.849 4.120 0.001 0.000 0.248 12 V C 2.333 178.342 176.094 -0.142 0.000 1.051 12 V CA 1.678 63.791 62.300 -0.312 0.000 1.048 12 V CB -0.303 31.271 31.823 -0.414 0.000 0.666 12 V HN 0.453 nan 8.190 nan 0.000 0.456 13 E N 0.027 120.159 120.200 -0.114 0.000 2.031 13 E HA -0.203 4.147 4.350 0.001 0.000 0.193 13 E C 2.349 178.952 176.600 0.005 0.000 0.994 13 E CA 1.346 57.726 56.400 -0.035 0.000 0.800 13 E CB -0.345 29.318 29.700 -0.063 0.000 0.752 13 E HN 0.595 nan 8.360 nan 0.000 0.447 14 A N 1.155 123.950 122.820 -0.041 0.000 1.908 14 A HA -0.187 4.134 4.320 0.001 0.000 0.218 14 A C 2.204 179.707 177.584 -0.134 0.000 1.181 14 A CA 1.173 53.180 52.037 -0.051 0.000 0.627 14 A CB -0.732 18.247 19.000 -0.035 0.000 0.818 14 A HN 0.145 nan 8.150 nan 0.000 0.445 15 L N -2.119 118.935 121.223 -0.281 0.000 2.042 15 L HA -0.224 4.116 4.340 0.001 0.000 0.210 15 L C 2.596 179.151 176.870 -0.526 0.000 1.076 15 L CA 1.899 56.395 54.840 -0.573 0.000 0.749 15 L CB -0.690 40.651 42.059 -1.198 0.000 0.893 15 L HN 0.612 nan 8.230 nan 0.000 0.432 16 Y N 0.560 120.618 120.300 -0.402 0.000 2.165 16 Y HA -0.306 4.243 4.550 -0.001 0.000 0.286 16 Y C 2.324 178.216 175.900 -0.014 0.000 1.155 16 Y CA 1.849 59.946 58.100 -0.006 0.000 1.164 16 Y CB -0.132 38.380 38.460 0.086 0.000 0.978 16 Y HN 0.092 nan 8.280 nan 0.000 0.513 17 L N -0.775 120.393 121.223 -0.092 0.000 2.072 17 L HA -0.063 4.278 4.340 0.001 0.000 0.205 17 L C 2.173 178.955 176.870 -0.147 0.000 1.079 17 L CA 1.537 56.296 54.840 -0.135 0.000 0.752 17 L CB -0.930 41.121 42.059 -0.014 0.000 0.906 17 L HN 0.109 nan 8.230 nan 0.000 0.436 18 V N -1.059 118.781 119.914 -0.124 0.000 2.358 18 V HA -0.285 3.835 4.120 0.001 0.000 0.246 18 V C 2.413 178.454 176.094 -0.089 0.000 1.047 18 V CA 1.892 64.135 62.300 -0.095 0.000 1.035 18 V CB -0.517 31.253 31.823 -0.088 0.000 0.658 18 V HN 0.640 nan 8.190 nan 0.000 0.452 19 C N -0.461 118.779 119.300 -0.100 0.000 2.563 19 C HA 0.449 4.909 4.460 0.001 0.000 0.268 19 C C 1.960 176.931 174.990 -0.031 0.000 1.365 19 C CA -0.168 58.836 59.018 -0.023 0.000 1.754 19 C CB -1.299 26.489 27.740 0.080 0.000 1.932 19 C HN 0.792 nan 8.230 nan 0.000 0.536 20 G N 1.834 110.556 108.800 -0.130 0.000 2.627 20 G HA2 -0.334 3.626 3.960 0.001 0.000 0.312 20 G HA3 -0.334 3.626 3.960 0.001 0.000 0.312 20 G C 0.742 175.593 174.900 -0.082 0.000 1.299 20 G CA 0.861 45.867 45.100 -0.157 0.000 0.989 20 G HN 0.538 nan 8.290 nan 0.000 0.547 21 E N 0.750 120.920 120.200 -0.051 0.000 2.268 21 E HA -0.077 4.274 4.350 0.001 0.000 0.195 21 E C 2.579 179.177 176.600 -0.002 0.000 0.995 21 E CA 1.026 57.412 56.400 -0.022 0.000 0.836 21 E CB -0.051 29.639 29.700 -0.017 0.000 0.763 21 E HN 0.584 nan 8.360 nan 0.000 0.491 22 R N 1.007 121.514 120.500 0.012 0.000 2.200 22 R HA -0.043 4.298 4.340 0.001 0.000 0.234 22 R C 1.418 177.741 176.300 0.038 0.000 1.127 22 R CA 0.629 56.749 56.100 0.033 0.000 0.989 22 R CB -0.550 29.782 30.300 0.052 0.000 0.869 22 R HN 0.211 nan 8.270 nan 0.000 0.459 23 G N 0.723 109.562 108.800 0.064 0.000 2.641 23 G HA2 -0.266 3.694 3.960 0.001 0.000 0.254 23 G HA3 -0.266 3.694 3.960 0.001 0.000 0.254 23 G C -0.142 174.883 174.900 0.210 0.000 1.315 23 G CA 0.147 45.270 45.100 0.037 0.000 0.907 23 G HN 0.445 nan 8.290 nan 0.000 0.572 24 F N -4.381 115.484 119.950 -0.141 0.000 2.878 24 F HA 0.638 5.164 4.527 -0.000 0.000 0.322 24 F C -1.538 174.142 175.800 -0.200 0.000 1.154 24 F CA -2.041 55.927 58.000 -0.054 0.000 0.896 24 F CB 0.550 39.584 39.000 0.057 0.000 1.313 24 F HN 0.694 nan 8.300 nan 0.000 0.451 25 Y N 1.405 121.855 120.300 0.251 0.000 2.331 25 Y HA 0.549 5.101 4.550 0.002 0.000 0.334 25 Y C -1.129 174.958 175.900 0.312 0.000 0.960 25 Y CA -0.891 57.303 58.100 0.157 0.000 1.130 25 Y CB 1.901 40.410 38.460 0.081 0.000 1.164 25 Y HN 0.654 nan 8.280 nan 0.000 0.458 26 F N 4.299 124.419 119.950 0.283 0.000 2.300 26 F HA 0.299 4.828 4.527 0.004 0.000 0.364 26 F C 0.223 176.128 175.800 0.174 0.000 1.090 26 F CA -0.910 57.242 58.000 0.253 0.000 1.200 26 F CB 0.363 39.526 39.000 0.271 0.000 1.493 26 F HN 0.424 nan 8.300 nan 0.000 0.518 27 T N 2.827 117.300 114.554 -0.135 0.000 2.728 27 T HA 0.389 4.740 4.350 0.001 0.000 0.296 27 T C -1.775 172.713 174.700 -0.353 0.000 0.940 27 T CA -1.524 60.494 62.100 -0.137 0.000 1.013 27 T CB 1.164 70.001 68.868 -0.051 0.000 0.912 27 T HN 0.371 nan 8.240 nan 0.000 0.484 28 P HA 0.240 nan 4.420 nan 0.000 0.255 28 P C 0.912 178.181 177.300 -0.053 0.000 1.248 28 P CA 0.008 63.007 63.100 -0.169 0.000 0.807 28 P CB -0.219 31.526 31.700 0.075 0.000 1.150 29 K N 0.000 120.377 120.400 -0.039 0.000 0.000 29 K HA 0.000 4.321 4.320 0.001 0.000 0.000 29 K CA 0.000 56.281 56.287 -0.010 0.000 0.000 29 K CB 0.000 32.494 32.500 -0.010 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000