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 1guj_1_D 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 0.000 175.797 175.800 -0.005 0.000 0.967 1 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 1 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 2 V N 2.344 122.429 119.914 0.286 0.000 2.999 2 V HA 0.184 4.309 4.120 0.009 0.000 0.307 2 V C 0.281 176.523 176.094 0.246 0.000 1.084 2 V CA -0.075 62.331 62.300 0.176 0.000 1.155 2 V CB 0.863 32.732 31.823 0.077 0.000 0.975 2 V HN 0.986 nan 8.190 nan 0.000 0.490 3 N N 4.340 123.140 118.700 0.166 0.000 2.447 3 N HA 0.064 4.809 4.740 0.009 0.000 0.263 3 N C 0.482 176.052 175.510 0.101 0.000 1.226 3 N CA 0.621 53.779 53.050 0.179 0.000 0.906 3 N CB 0.977 39.555 38.487 0.152 0.000 1.060 3 N HN 0.752 nan 8.380 nan 0.000 0.468 4 Q N 1.421 121.243 119.800 0.037 0.000 2.392 4 Q HA 0.042 4.387 4.340 0.009 0.000 0.203 4 Q C -0.386 175.538 176.000 -0.127 0.000 0.917 4 Q CA 0.071 55.824 55.803 -0.083 0.000 0.939 4 Q CB 0.084 28.715 28.738 -0.179 0.000 1.063 4 Q HN 0.694 nan 8.270 nan 0.000 0.516 5 H N 0.293 119.379 119.070 0.026 0.000 2.764 5 H HA 0.145 4.706 4.556 0.009 0.000 0.341 5 H C -0.548 174.802 175.328 0.038 0.000 1.072 5 H CA 0.245 56.312 56.048 0.032 0.000 1.444 5 H CB 0.506 30.293 29.762 0.042 0.000 1.458 5 H HN 0.046 nan 8.280 nan 0.000 0.572 6 L N 4.039 125.348 121.223 0.143 0.000 2.262 6 L HA 0.347 4.692 4.340 0.009 0.000 0.288 6 L C -0.644 176.314 176.870 0.146 0.000 1.035 6 L CA -0.322 54.590 54.840 0.121 0.000 0.820 6 L CB 0.477 42.582 42.059 0.077 0.000 1.204 6 L HN 0.637 nan 8.230 nan 0.000 0.424 7 C N 1.856 121.261 119.300 0.174 0.000 2.971 7 C HA 0.876 5.341 4.460 0.009 0.000 0.310 7 C C 1.113 176.163 174.990 0.099 0.000 1.285 7 C CA 0.010 59.111 59.018 0.139 0.000 1.593 7 C CB 1.223 29.038 27.740 0.125 0.000 2.076 7 C HN 1.075 nan 8.230 nan 0.000 0.472 8 G N 2.169 111.003 108.800 0.058 0.000 2.596 8 G HA2 -0.318 3.647 3.960 0.009 0.000 0.295 8 G HA3 -0.318 3.647 3.960 0.009 0.000 0.295 8 G C 1.221 176.062 174.900 -0.098 0.000 1.240 8 G CA 1.187 46.278 45.100 -0.015 0.000 0.985 8 G HN 1.685 nan 8.290 nan 0.000 0.555 9 S N -0.743 114.827 115.700 -0.218 0.000 2.419 9 S HA -0.146 4.330 4.470 0.009 0.000 0.233 9 S C 1.808 176.276 174.600 -0.220 0.000 1.016 9 S CA 2.014 60.063 58.200 -0.251 0.000 0.974 9 S CB -0.496 62.545 63.200 -0.264 0.000 0.786 9 S HN 0.739 nan 8.310 nan 0.000 0.492 10 H N 0.944 119.993 119.070 -0.035 0.000 2.421 10 H HA 0.069 4.630 4.556 0.009 0.000 0.298 10 H C 2.125 177.428 175.328 -0.042 0.000 1.087 10 H CA 1.370 57.403 56.048 -0.025 0.000 1.330 10 H CB -0.583 29.180 29.762 0.001 0.000 1.388 10 H HN 0.377 nan 8.280 nan 0.000 0.526 11 L N 0.376 121.632 121.223 0.054 0.000 2.056 11 L HA -0.070 4.276 4.340 0.009 0.000 0.207 11 L C 2.497 179.300 176.870 -0.112 0.000 1.078 11 L CA 1.069 55.916 54.840 0.011 0.000 0.749 11 L CB -0.779 41.324 42.059 0.074 0.000 0.901 11 L HN 0.028 nan 8.230 nan 0.000 0.433 12 V N -0.502 119.259 119.914 -0.255 0.000 2.515 12 V HA -0.163 3.963 4.120 0.009 0.000 0.250 12 V C 2.477 178.422 176.094 -0.249 0.000 1.058 12 V CA 1.510 63.559 62.300 -0.419 0.000 1.064 12 V CB -0.332 31.103 31.823 -0.648 0.000 0.675 12 V HN 0.505 nan 8.190 nan 0.000 0.461 13 E N 0.273 120.406 120.200 -0.112 0.000 2.152 13 E HA -0.087 4.269 4.350 0.009 0.000 0.192 13 E C 2.257 178.872 176.600 0.025 0.000 0.983 13 E CA 1.303 57.714 56.400 0.017 0.000 0.818 13 E CB -0.440 29.296 29.700 0.059 0.000 0.758 13 E HN 0.655 nan 8.360 nan 0.000 0.467 14 A N 1.181 123.984 122.820 -0.027 0.000 1.898 14 A HA -0.145 4.181 4.320 0.009 0.000 0.216 14 A C 2.228 179.748 177.584 -0.106 0.000 1.181 14 A CA 1.009 53.021 52.037 -0.042 0.000 0.620 14 A CB -0.537 18.447 19.000 -0.026 0.000 0.819 14 A HN 0.213 nan 8.150 nan 0.000 0.442 15 L N -1.552 119.541 121.223 -0.216 0.000 2.046 15 L HA -0.143 4.203 4.340 0.009 0.000 0.208 15 L C 2.306 178.927 176.870 -0.414 0.000 1.077 15 L CA 2.140 56.750 54.840 -0.385 0.000 0.747 15 L CB -0.947 40.705 42.059 -0.678 0.000 0.896 15 L HN 0.559 nan 8.230 nan 0.000 0.432 16 Y N -0.578 119.420 120.300 -0.503 0.000 2.165 16 Y HA -0.274 4.280 4.550 0.007 0.000 0.286 16 Y C 2.320 178.204 175.900 -0.026 0.000 1.155 16 Y CA 2.036 60.060 58.100 -0.127 0.000 1.164 16 Y CB -0.544 37.914 38.460 -0.004 0.000 0.978 16 Y HN 0.273 nan 8.280 nan 0.000 0.513 17 L N 0.186 121.316 121.223 -0.156 0.000 2.005 17 L HA -0.094 4.252 4.340 0.009 0.000 0.207 17 L C 2.529 179.312 176.870 -0.145 0.000 1.072 17 L CA 2.256 56.969 54.840 -0.212 0.000 0.744 17 L CB -1.272 40.725 42.059 -0.104 0.000 0.895 17 L HN 0.234 nan 8.230 nan 0.000 0.433 18 V N -3.616 116.241 119.914 -0.095 0.000 2.809 18 V HA -0.144 3.982 4.120 0.009 0.000 0.256 18 V C 2.142 178.216 176.094 -0.033 0.000 1.080 18 V CA 1.452 63.716 62.300 -0.060 0.000 1.102 18 V CB -1.346 30.451 31.823 -0.044 0.000 0.705 18 V HN 0.564 nan 8.190 nan 0.000 0.475 19 C N 0.697 119.988 119.300 -0.014 0.000 2.512 19 C HA 0.509 4.975 4.460 0.009 0.000 0.276 19 C C 2.224 177.243 174.990 0.048 0.000 1.368 19 C CA 0.269 59.324 59.018 0.061 0.000 1.755 19 C CB -1.219 26.635 27.740 0.190 0.000 2.008 19 C HN 0.990 nan 8.230 nan 0.000 0.511 20 G N 1.377 110.170 108.800 -0.012 0.000 2.627 20 G HA2 -0.352 3.614 3.960 0.009 0.000 0.312 20 G HA3 -0.352 3.614 3.960 0.009 0.000 0.312 20 G C 0.577 175.491 174.900 0.022 0.000 1.299 20 G CA 0.808 45.885 45.100 -0.039 0.000 0.989 20 G HN 0.552 nan 8.290 nan 0.000 0.547 21 E N 0.758 120.964 120.200 0.011 0.000 2.472 21 E HA -0.023 4.332 4.350 0.009 0.000 0.200 21 E C 2.628 179.245 176.600 0.028 0.000 1.046 21 E CA 0.612 57.024 56.400 0.020 0.000 0.871 21 E CB -0.027 29.677 29.700 0.007 0.000 0.806 21 E HN 0.489 nan 8.360 nan 0.000 0.533 22 R N 0.500 121.027 120.500 0.044 0.000 2.148 22 R HA 0.002 4.348 4.340 0.009 0.000 0.227 22 R C 1.203 177.536 176.300 0.056 0.000 1.103 22 R CA 0.547 56.678 56.100 0.051 0.000 0.983 22 R CB -0.204 30.137 30.300 0.068 0.000 0.874 22 R HN 0.169 nan 8.270 nan 0.000 0.451 23 G N 0.599 109.458 108.800 0.099 0.000 2.750 23 G HA2 -0.247 3.719 3.960 0.009 0.000 0.228 23 G HA3 -0.247 3.719 3.960 0.009 0.000 0.228 23 G C -0.357 174.653 174.900 0.183 0.000 1.367 23 G CA -0.067 45.073 45.100 0.068 0.000 0.871 23 G HN 0.371 nan 8.290 nan 0.000 0.560 24 F N -3.823 116.103 119.950 -0.039 0.000 2.719 24 F HA 0.735 5.272 4.527 0.016 0.000 0.309 24 F C -1.125 174.630 175.800 -0.076 0.000 1.138 24 F CA -2.140 55.867 58.000 0.013 0.000 0.943 24 F CB 0.787 39.846 39.000 0.098 0.000 1.304 24 F HN 0.520 nan 8.300 nan 0.000 0.445 25 F N 2.405 122.526 119.950 0.284 0.000 2.404 25 F HA 0.394 4.920 4.527 -0.003 0.000 0.354 25 F C -0.718 175.323 175.800 0.402 0.000 1.122 25 F CA -0.757 57.370 58.000 0.212 0.000 1.080 25 F CB 1.202 40.271 39.000 0.115 0.000 1.131 25 F HN 0.572 nan 8.300 nan 0.000 0.471 26 Y N 3.160 123.739 120.300 0.465 0.000 2.404 26 Y HA 0.412 4.966 4.550 0.007 0.000 0.344 26 Y C -0.412 175.627 175.900 0.232 0.000 0.970 26 Y CA -0.734 57.579 58.100 0.354 0.000 1.180 26 Y CB 0.878 39.556 38.460 0.364 0.000 1.138 26 Y HN 0.488 nan 8.280 nan 0.000 0.510 27 T N 9.433 123.815 114.554 -0.287 0.000 3.150 27 T HA 0.202 4.557 4.350 0.009 0.000 0.383 27 T C -1.859 172.588 174.700 -0.422 0.000 1.313 27 T CA -0.924 61.014 62.100 -0.270 0.000 1.235 27 T CB 0.969 69.786 68.868 -0.085 0.000 1.088 27 T HN 0.545 nan 8.240 nan 0.000 0.556 28 P HA -0.009 nan 4.420 nan 0.000 0.222 28 P C 1.330 178.531 177.300 -0.164 0.000 1.153 28 P CA 0.631 63.489 63.100 -0.404 0.000 0.798 28 P CB 0.611 32.109 31.700 -0.336 0.000 0.796 29 K N 0.527 120.847 120.400 -0.133 0.000 2.103 29 K HA -0.021 4.304 4.320 0.009 0.000 0.204 29 K C 0.912 177.478 176.600 -0.057 0.000 1.052 29 K CA 1.295 57.540 56.287 -0.070 0.000 0.945 29 K CB 0.047 32.514 32.500 -0.054 0.000 0.722 29 K HN 0.306 nan 8.250 nan 0.000 0.443 30 T N 0.000 114.513 114.554 -0.069 0.000 3.816 30 T HA 0.000 4.355 4.350 0.009 0.000 0.228 30 T CA 0.000 62.070 62.100 -0.050 0.000 1.349 30 T CB 0.000 68.839 68.868 -0.049 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658