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 1j73_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 0.000 175.781 175.800 -0.032 0.000 0.967 1 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 1 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 2 V N 3.146 122.842 119.914 -0.364 0.000 2.814 2 V HA 0.001 4.116 4.120 -0.008 0.000 0.307 2 V C -0.353 175.739 176.094 -0.003 0.000 1.089 2 V CA 0.812 62.975 62.300 -0.228 0.000 1.212 2 V CB 0.531 32.105 31.823 -0.414 0.000 0.912 2 V HN 0.648 nan 8.190 nan 0.000 0.497 3 N N 4.747 123.432 118.700 -0.026 0.000 2.762 3 N HA 0.446 5.182 4.740 -0.008 0.000 0.252 3 N C -0.844 174.635 175.510 -0.051 0.000 1.269 3 N CA -0.275 52.768 53.050 -0.012 0.000 0.799 3 N CB 0.571 39.052 38.487 -0.010 0.000 1.173 3 N HN 0.812 nan 8.380 nan 0.000 0.516 4 Q N 0.099 119.863 119.800 -0.060 0.000 2.633 4 Q HA 0.205 4.540 4.340 -0.008 0.000 0.289 4 Q C -1.147 174.806 176.000 -0.078 0.000 0.940 4 Q CA -0.810 54.941 55.803 -0.085 0.000 0.785 4 Q CB 1.413 30.139 28.738 -0.021 0.000 1.467 4 Q HN 0.519 nan 8.270 nan 0.000 0.401 5 H N 1.324 120.403 119.070 0.016 0.000 2.928 5 H HA 0.195 4.744 4.556 -0.011 0.000 0.338 5 H C -0.574 174.771 175.328 0.028 0.000 1.047 5 H CA 0.754 56.818 56.048 0.027 0.000 1.435 5 H CB 0.318 30.094 29.762 0.023 0.000 1.428 5 H HN 0.281 nan 8.280 nan 0.000 0.590 6 L N 4.034 125.352 121.223 0.159 0.000 2.372 6 L HA 0.307 4.643 4.340 -0.008 0.000 0.274 6 L C -0.541 176.417 176.870 0.147 0.000 0.988 6 L CA -0.388 54.531 54.840 0.131 0.000 0.833 6 L CB 1.431 43.559 42.059 0.114 0.000 1.236 6 L HN 0.559 nan 8.230 nan 0.000 0.410 7 C N 1.649 121.046 119.300 0.161 0.000 2.779 7 C HA 0.900 5.355 4.460 -0.008 0.000 0.314 7 C C 1.237 176.294 174.990 0.111 0.000 1.231 7 C CA 0.097 59.198 59.018 0.140 0.000 1.652 7 C CB 1.147 28.959 27.740 0.120 0.000 2.198 7 C HN 1.096 nan 8.230 nan 0.000 0.483 8 G N 2.347 111.197 108.800 0.084 0.000 2.611 8 G HA2 -0.343 3.612 3.960 -0.008 0.000 0.301 8 G HA3 -0.343 3.612 3.960 -0.008 0.000 0.301 8 G C 1.285 176.110 174.900 -0.124 0.000 1.233 8 G CA 1.298 46.406 45.100 0.013 0.000 0.993 8 G HN 1.634 nan 8.290 nan 0.000 0.553 9 S N -0.615 114.959 115.700 -0.211 0.000 2.442 9 S HA -0.138 4.327 4.470 -0.008 0.000 0.236 9 S C 1.781 176.214 174.600 -0.278 0.000 1.007 9 S CA 2.028 60.058 58.200 -0.284 0.000 0.965 9 S CB -0.466 62.552 63.200 -0.303 0.000 0.773 9 S HN 0.726 nan 8.310 nan 0.000 0.504 10 H N 0.793 119.827 119.070 -0.060 0.000 2.462 10 H HA 0.206 4.745 4.556 -0.029 0.000 0.292 10 H C 2.073 177.372 175.328 -0.049 0.000 1.049 10 H CA 1.012 57.035 56.048 -0.043 0.000 1.334 10 H CB -0.271 29.482 29.762 -0.015 0.000 1.404 10 H HN 0.372 nan 8.280 nan 0.000 0.544 11 L N 0.229 121.464 121.223 0.021 0.000 2.072 11 L HA -0.115 4.220 4.340 -0.008 0.000 0.205 11 L C 2.288 179.053 176.870 -0.174 0.000 1.079 11 L CA 0.551 55.376 54.840 -0.025 0.000 0.752 11 L CB -0.076 42.000 42.059 0.029 0.000 0.906 11 L HN 0.030 nan 8.230 nan 0.000 0.436 12 V N -0.076 119.648 119.914 -0.317 0.000 2.295 12 V HA -0.282 3.833 4.120 -0.008 0.000 0.246 12 V C 2.411 178.329 176.094 -0.294 0.000 1.049 12 V CA 2.021 64.071 62.300 -0.416 0.000 1.024 12 V CB -0.502 31.076 31.823 -0.408 0.000 0.648 12 V HN 0.466 nan 8.190 nan 0.000 0.447 13 E N 0.798 120.912 120.200 -0.143 0.000 2.106 13 E HA -0.149 4.196 4.350 -0.008 0.000 0.192 13 E C 2.096 178.709 176.600 0.021 0.000 0.984 13 E CA 1.539 57.926 56.400 -0.022 0.000 0.806 13 E CB -0.445 29.256 29.700 0.002 0.000 0.750 13 E HN 0.507 nan 8.360 nan 0.000 0.458 14 A N 0.609 123.433 122.820 0.007 0.000 1.877 14 A HA -0.131 4.184 4.320 -0.008 0.000 0.216 14 A C 2.295 179.843 177.584 -0.059 0.000 1.186 14 A CA 1.446 53.536 52.037 0.089 0.000 0.620 14 A CB -0.802 18.291 19.000 0.154 0.000 0.822 14 A HN 0.344 nan 8.150 nan 0.000 0.443 15 L N -2.058 119.006 121.223 -0.265 0.000 2.012 15 L HA -0.248 4.087 4.340 -0.008 0.000 0.210 15 L C 2.615 179.180 176.870 -0.509 0.000 1.073 15 L CA 2.088 56.616 54.840 -0.520 0.000 0.748 15 L CB -0.787 40.664 42.059 -1.012 0.000 0.891 15 L HN 0.585 nan 8.230 nan 0.000 0.431 16 Y N 0.649 120.611 120.300 -0.563 0.000 2.114 16 Y HA -0.279 4.275 4.550 0.006 0.000 0.282 16 Y C 2.312 178.196 175.900 -0.027 0.000 1.165 16 Y CA 1.704 59.712 58.100 -0.153 0.000 1.148 16 Y CB -0.219 38.227 38.460 -0.025 0.000 0.972 16 Y HN 0.009 nan 8.280 nan 0.000 0.504 17 L N -1.759 119.413 121.223 -0.085 0.000 2.095 17 L HA -0.139 4.196 4.340 -0.008 0.000 0.204 17 L C 2.375 179.185 176.870 -0.099 0.000 1.080 17 L CA 0.727 55.503 54.840 -0.106 0.000 0.759 17 L CB -0.691 41.406 42.059 0.062 0.000 0.914 17 L HN 0.045 nan 8.230 nan 0.000 0.439 18 V N -0.449 119.409 119.914 -0.093 0.000 2.282 18 V HA -0.353 3.762 4.120 -0.008 0.000 0.249 18 V C 2.498 178.510 176.094 -0.136 0.000 1.057 18 V CA 2.043 64.252 62.300 -0.152 0.000 1.032 18 V CB -0.498 31.161 31.823 -0.274 0.000 0.645 18 V HN 0.575 nan 8.190 nan 0.000 0.447 19 C N -0.783 118.442 119.300 -0.126 0.000 2.467 19 C HA 0.405 4.860 4.460 -0.008 0.000 0.279 19 C C 1.831 176.782 174.990 -0.066 0.000 1.347 19 C CA 0.094 59.072 59.018 -0.066 0.000 1.748 19 C CB -1.366 26.388 27.740 0.024 0.000 1.977 19 C HN 0.872 nan 8.230 nan 0.000 0.501 20 G N 0.563 109.287 108.800 -0.128 0.000 2.564 20 G HA2 -0.318 3.637 3.960 -0.008 0.000 0.273 20 G HA3 -0.318 3.637 3.960 -0.008 0.000 0.273 20 G C 0.432 175.280 174.900 -0.087 0.000 1.242 20 G CA 0.451 45.471 45.100 -0.133 0.000 0.951 20 G HN 0.458 nan 8.290 nan 0.000 0.564 21 E N 0.510 120.680 120.200 -0.050 0.000 2.510 21 E HA -0.045 4.300 4.350 -0.008 0.000 0.202 21 E C 2.651 179.253 176.600 0.003 0.000 1.072 21 E CA 0.564 56.953 56.400 -0.019 0.000 0.883 21 E CB -0.067 29.627 29.700 -0.010 0.000 0.818 21 E HN 0.450 nan 8.360 nan 0.000 0.548 22 R N -0.133 120.372 120.500 0.007 0.000 2.115 22 R HA 0.011 4.346 4.340 -0.008 0.000 0.226 22 R C 1.225 177.556 176.300 0.051 0.000 1.100 22 R CA 0.546 56.663 56.100 0.028 0.000 0.980 22 R CB -0.117 30.200 30.300 0.028 0.000 0.875 22 R HN 0.176 nan 8.270 nan 0.000 0.445 23 G N 0.421 109.267 108.800 0.076 0.000 2.741 23 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.222 23 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.222 23 G C -0.293 174.730 174.900 0.205 0.000 1.364 23 G CA -0.076 45.083 45.100 0.098 0.000 0.866 23 G HN 0.361 nan 8.290 nan 0.000 0.555 24 F N -2.960 117.022 119.950 0.054 0.000 2.985 24 F HA 0.830 5.352 4.527 -0.009 0.000 0.322 24 F C -0.776 175.106 175.800 0.137 0.000 1.187 24 F CA -1.688 56.305 58.000 -0.011 0.000 0.910 24 F CB 0.886 39.834 39.000 -0.086 0.000 1.411 24 F HN 1.176 nan 8.300 nan 0.000 0.492 25 F N 0.259 120.412 119.950 0.340 0.000 2.547 25 F HA 0.676 5.200 4.527 -0.005 0.000 0.316 25 F C -1.906 174.154 175.800 0.432 0.000 1.121 25 F CA -1.457 56.683 58.000 0.233 0.000 0.911 25 F CB 1.354 40.421 39.000 0.112 0.000 1.179 25 F HN 0.662 nan 8.300 nan 0.000 0.443 26 Y N 3.015 123.563 120.300 0.413 0.000 2.388 26 Y HA 0.583 5.140 4.550 0.011 0.000 0.328 26 Y C -0.578 175.465 175.900 0.238 0.000 0.963 26 Y CA -1.232 57.055 58.100 0.312 0.000 1.240 26 Y CB 1.559 40.212 38.460 0.321 0.000 1.118 26 Y HN 0.800 nan 8.280 nan 0.000 0.484 27 T N 5.270 119.705 114.554 -0.199 0.000 3.141 27 T HA 0.289 4.634 4.350 -0.008 0.000 0.377 27 T C -1.990 172.514 174.700 -0.327 0.000 1.258 27 T CA -1.367 60.611 62.100 -0.204 0.000 1.263 27 T CB 1.121 69.997 68.868 0.013 0.000 1.066 27 T HN 0.555 nan 8.240 nan 0.000 0.546 28 P HA 0.142 nan 4.420 nan 0.000 0.241 28 P C 0.122 177.341 177.300 -0.134 0.000 1.191 28 P CA 0.083 62.978 63.100 -0.342 0.000 0.771 28 P CB 0.497 31.979 31.700 -0.365 0.000 0.929 29 K N 0.441 120.779 120.400 -0.103 0.000 2.227 29 K HA 0.410 4.725 4.320 -0.008 0.000 0.280 29 K C -0.415 176.164 176.600 -0.035 0.000 1.041 29 K CA 0.041 56.298 56.287 -0.050 0.000 0.905 29 K CB 0.738 33.216 32.500 -0.036 0.000 1.068 29 K HN -0.085 nan 8.250 nan 0.000 0.470 30 T N 0.000 114.541 114.554 -0.021 0.000 3.816 30 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 30 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 30 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658