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 1fub_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 0.000 175.783 175.800 -0.028 0.000 0.967 1 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 1 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 2 V N 4.494 123.444 119.914 -1.606 0.000 2.546 2 V HA 0.347 4.419 4.120 -0.080 0.000 0.284 2 V C -0.432 175.222 176.094 -0.733 0.000 1.050 2 V CA -0.521 61.208 62.300 -0.951 0.000 0.981 2 V CB 1.339 32.698 31.823 -0.773 0.000 0.990 2 V HN 0.586 nan 8.190 nan 0.000 0.474 3 N N 5.138 123.669 118.700 -0.282 0.000 2.558 3 N HA 0.403 5.095 4.740 -0.080 0.000 0.242 3 N C -0.473 174.961 175.510 -0.125 0.000 0.979 3 N CA -0.337 52.650 53.050 -0.105 0.000 0.931 3 N CB 1.771 40.232 38.487 -0.043 0.000 1.122 3 N HN 0.896 nan 8.380 nan 0.000 0.508 4 Q N 0.388 120.126 119.800 -0.104 0.000 2.857 4 Q HA 0.423 4.715 4.340 -0.080 0.000 0.319 4 Q C -1.067 174.875 176.000 -0.097 0.000 0.963 4 Q CA -0.857 54.884 55.803 -0.104 0.000 0.770 4 Q CB 1.692 30.385 28.738 -0.075 0.000 1.492 4 Q HN 0.320 nan 8.270 nan 0.000 0.493 5 H N 0.918 119.987 119.070 -0.001 0.000 2.761 5 H HA 0.319 4.825 4.556 -0.083 0.000 0.284 5 H C -0.637 174.707 175.328 0.027 0.000 1.105 5 H CA -0.151 55.908 56.048 0.018 0.000 1.352 5 H CB 0.446 30.215 29.762 0.012 0.000 1.423 5 H HN 0.377 nan 8.280 nan 0.000 0.464 6 L N 4.807 126.118 121.223 0.147 0.000 2.369 6 L HA 0.134 4.426 4.340 -0.080 0.000 0.279 6 L C -0.019 176.920 176.870 0.115 0.000 1.108 6 L CA 0.062 54.973 54.840 0.118 0.000 0.852 6 L CB 0.061 42.185 42.059 0.109 0.000 1.169 6 L HN 0.603 nan 8.230 nan 0.000 0.452 7 C N 1.645 121.013 119.300 0.112 0.000 3.332 7 C HA 0.901 5.313 4.460 -0.080 0.000 0.329 7 C C 0.573 175.632 174.990 0.115 0.000 1.434 7 C CA -0.498 58.578 59.018 0.096 0.000 1.314 7 C CB 0.800 28.592 27.740 0.086 0.000 1.664 7 C HN 1.099 nan 8.230 nan 0.000 0.457 8 G N 1.142 109.982 108.800 0.066 0.000 2.750 8 G HA2 -0.045 3.867 3.960 -0.080 0.000 0.228 8 G HA3 -0.045 3.867 3.960 -0.080 0.000 0.228 8 G C 0.502 175.347 174.900 -0.092 0.000 1.367 8 G CA 0.447 45.560 45.100 0.022 0.000 0.871 8 G HN 2.206 nan 8.290 nan 0.000 0.560 9 S N -0.555 114.993 115.700 -0.253 0.000 2.720 9 S HA 0.080 4.502 4.470 -0.080 0.000 0.222 9 S C 1.320 175.737 174.600 -0.305 0.000 0.958 9 S CA 1.264 59.302 58.200 -0.271 0.000 0.943 9 S CB -0.345 62.692 63.200 -0.271 0.000 0.779 9 S HN 0.722 nan 8.310 nan 0.000 0.526 10 H N 0.308 119.364 119.070 -0.024 0.000 2.388 10 H HA 0.219 4.763 4.556 -0.019 0.000 0.304 10 H C 1.952 177.277 175.328 -0.005 0.000 1.049 10 H CA 1.145 57.187 56.048 -0.011 0.000 1.371 10 H CB -0.413 29.345 29.762 -0.006 0.000 1.436 10 H HN 0.460 nan 8.280 nan 0.000 0.544 11 L N 0.965 122.251 121.223 0.107 0.000 2.095 11 L HA -0.020 4.272 4.340 -0.080 0.000 0.204 11 L C 2.461 179.316 176.870 -0.024 0.000 1.080 11 L CA 1.040 55.913 54.840 0.056 0.000 0.759 11 L CB -0.768 41.325 42.059 0.057 0.000 0.914 11 L HN 0.027 nan 8.230 nan 0.000 0.439 12 V N 0.078 119.945 119.914 -0.079 0.000 2.282 12 V HA -0.271 3.801 4.120 -0.080 0.000 0.249 12 V C 2.443 178.469 176.094 -0.112 0.000 1.057 12 V CA 2.281 64.494 62.300 -0.145 0.000 1.032 12 V CB -0.483 31.232 31.823 -0.181 0.000 0.645 12 V HN 0.607 nan 8.190 nan 0.000 0.447 13 E N 0.050 120.223 120.200 -0.045 0.000 2.338 13 E HA -0.056 4.246 4.350 -0.080 0.000 0.197 13 E C 2.134 178.813 176.600 0.131 0.000 1.007 13 E CA 1.244 57.676 56.400 0.053 0.000 0.849 13 E CB -0.358 29.355 29.700 0.022 0.000 0.774 13 E HN 0.766 nan 8.360 nan 0.000 0.506 14 A N 1.008 123.854 122.820 0.042 0.000 1.878 14 A HA -0.008 4.264 4.320 -0.080 0.000 0.213 14 A C 2.227 179.751 177.584 -0.100 0.000 1.192 14 A CA 0.376 52.443 52.037 0.050 0.000 0.619 14 A CB -0.547 18.532 19.000 0.133 0.000 0.837 14 A HN 0.225 nan 8.150 nan 0.000 0.446 15 L N -1.117 119.976 121.223 -0.217 0.000 2.079 15 L HA -0.199 4.093 4.340 -0.080 0.000 0.210 15 L C 2.583 178.980 176.870 -0.789 0.000 1.081 15 L CA 2.314 56.886 54.840 -0.446 0.000 0.752 15 L CB -0.398 41.371 42.059 -0.483 0.000 0.896 15 L HN 0.704 nan 8.230 nan 0.000 0.433 16 Y N -0.009 119.731 120.300 -0.934 0.000 2.153 16 Y HA -0.262 4.245 4.550 -0.072 0.000 0.289 16 Y C 2.245 178.073 175.900 -0.120 0.000 1.127 16 Y CA 1.662 59.322 58.100 -0.734 0.000 1.131 16 Y CB -0.457 37.938 38.460 -0.108 0.000 0.995 16 Y HN 0.113 nan 8.280 nan 0.000 0.505 17 L N -0.126 120.891 121.223 -0.343 0.000 2.191 17 L HA -0.088 4.204 4.340 -0.080 0.000 0.212 17 L C 1.968 178.686 176.870 -0.253 0.000 1.103 17 L CA 1.371 56.005 54.840 -0.343 0.000 0.769 17 L CB -0.624 41.457 42.059 0.037 0.000 0.908 17 L HN 0.288 nan 8.230 nan 0.000 0.438 18 V N -2.018 117.765 119.914 -0.219 0.000 2.341 18 V HA -0.210 3.862 4.120 -0.080 0.000 0.240 18 V C 2.421 178.408 176.094 -0.178 0.000 1.035 18 V CA 1.499 63.685 62.300 -0.190 0.000 1.033 18 V CB -0.024 31.654 31.823 -0.242 0.000 0.678 18 V HN 0.533 nan 8.190 nan 0.000 0.464 19 C N 0.212 119.408 119.300 -0.174 0.000 2.410 19 C HA 0.146 4.558 4.460 -0.080 0.000 0.281 19 C C 2.019 176.996 174.990 -0.022 0.000 1.318 19 C CA 0.561 59.550 59.018 -0.048 0.000 1.776 19 C CB -1.709 26.106 27.740 0.126 0.000 1.942 19 C HN 0.879 nan 8.230 nan 0.000 0.508 20 G N 0.441 109.174 108.800 -0.112 0.000 2.596 20 G HA2 -0.359 3.553 3.960 -0.080 0.000 0.295 20 G HA3 -0.359 3.553 3.960 -0.080 0.000 0.295 20 G C 0.571 175.442 174.900 -0.049 0.000 1.240 20 G CA 0.678 45.694 45.100 -0.140 0.000 0.985 20 G HN 0.510 nan 8.290 nan 0.000 0.555 21 E N 0.797 120.974 120.200 -0.038 0.000 2.401 21 E HA -0.034 4.268 4.350 -0.080 0.000 0.199 21 E C 2.645 179.240 176.600 -0.007 0.000 1.023 21 E CA 0.903 57.294 56.400 -0.015 0.000 0.859 21 E CB -0.002 29.689 29.700 -0.014 0.000 0.780 21 E HN 0.460 nan 8.360 nan 0.000 0.523 22 R N -0.130 120.370 120.500 0.001 0.000 2.043 22 R HA 0.205 4.497 4.340 -0.080 0.000 0.221 22 R C 1.005 177.298 176.300 -0.012 0.000 1.196 22 R CA 0.977 57.080 56.100 0.004 0.000 0.949 22 R CB 0.097 30.406 30.300 0.016 0.000 0.838 22 R HN 0.144 nan 8.270 nan 0.000 0.446 23 G N -0.595 108.207 108.800 0.004 0.000 2.337 23 G HA2 0.328 4.240 3.960 -0.080 0.000 0.298 23 G HA3 0.328 4.240 3.960 -0.080 0.000 0.298 23 G C -1.594 173.305 174.900 -0.001 0.000 1.335 23 G CA -0.768 44.258 45.100 -0.123 0.000 0.875 23 G HN 0.263 nan 8.290 nan 0.000 0.579 24 F N -1.832 118.128 119.950 0.017 0.000 2.779 24 F HA 0.883 5.362 4.527 -0.080 0.000 0.316 24 F C -1.317 174.517 175.800 0.056 0.000 1.164 24 F CA -2.217 55.737 58.000 -0.077 0.000 0.924 24 F CB 1.202 40.126 39.000 -0.127 0.000 1.348 24 F HN 0.935 nan 8.300 nan 0.000 0.467 25 F N 0.327 120.484 119.950 0.344 0.000 2.578 25 F HA 0.739 5.220 4.527 -0.077 0.000 0.311 25 F C -1.930 174.050 175.800 0.300 0.000 1.094 25 F CA -1.760 56.388 58.000 0.246 0.000 0.923 25 F CB 1.364 40.441 39.000 0.128 0.000 1.230 25 F HN 0.731 nan 8.300 nan 0.000 0.450 26 Y N 2.212 122.724 120.300 0.353 0.000 2.341 26 Y HA 0.614 5.126 4.550 -0.064 0.000 0.338 26 Y C -0.640 175.381 175.900 0.202 0.000 0.965 26 Y CA -1.112 57.128 58.100 0.234 0.000 1.108 26 Y CB 1.969 40.532 38.460 0.171 0.000 1.180 26 Y HN 0.919 nan 8.280 nan 0.000 0.458 27 T N 6.194 120.543 114.554 -0.340 0.000 2.977 27 T HA 0.398 4.700 4.350 -0.080 0.000 0.346 27 T C -2.410 171.906 174.700 -0.640 0.000 1.140 27 T CA -2.069 59.783 62.100 -0.413 0.000 1.040 27 T CB 1.232 70.040 68.868 -0.100 0.000 1.046 27 T HN 0.523 nan 8.240 nan 0.000 0.494 28 P HA 0.038 nan 4.420 nan 0.000 0.221 28 P C 0.248 177.447 177.300 -0.169 0.000 1.150 28 P CA 0.633 63.463 63.100 -0.449 0.000 0.800 28 P CB 0.153 31.715 31.700 -0.230 0.000 0.787 29 K N 0.898 121.200 120.400 -0.165 0.000 2.416 29 K HA 0.118 4.390 4.320 -0.080 0.000 0.283 29 K C 0.481 177.048 176.600 -0.056 0.000 1.037 29 K CA 0.202 56.441 56.287 -0.080 0.000 0.995 29 K CB 0.045 32.503 32.500 -0.069 0.000 0.938 29 K HN 0.128 nan 8.250 nan 0.000 0.475 30 T N 0.000 114.539 114.554 -0.025 0.000 3.816 30 T HA 0.000 4.302 4.350 -0.080 0.000 0.228 30 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 30 T CB 0.000 68.870 68.868 0.004 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658