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 2jmn_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSD LVEALYLVCG ERGFFYTKPT 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 4.517 4.527 -0.016 0.000 0.279 1 F C 0.000 175.789 175.800 -0.019 0.000 0.967 1 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 1 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 2 V N 2.173 122.153 119.914 0.109 0.000 2.326 2 V HA 0.023 4.185 4.120 0.069 0.000 0.249 2 V C -0.784 175.308 176.094 -0.003 0.000 1.114 2 V CA 0.178 62.510 62.300 0.054 0.000 1.028 2 V CB -1.426 30.423 31.823 0.044 0.000 1.170 2 V HN -0.357 7.897 8.190 0.106 0.000 0.494 3 N N 3.845 122.529 118.700 -0.026 0.000 3.351 3 N HA -0.273 4.411 4.740 -0.093 0.000 0.282 3 N C -1.421 174.015 175.510 -0.124 0.000 1.898 3 N CA 0.998 54.000 53.050 -0.080 0.000 2.037 3 N CB -0.567 37.883 38.487 -0.062 0.000 0.724 3 N HN 0.064 8.443 8.380 -0.002 0.000 0.535 4 Q N 3.413 123.099 119.800 -0.189 0.000 2.590 4 Q HA 0.033 4.299 4.340 -0.124 0.000 0.295 4 Q C -2.079 173.755 176.000 -0.276 0.000 0.973 4 Q CA -1.011 54.677 55.803 -0.193 0.000 0.768 4 Q CB 2.335 30.945 28.738 -0.213 0.000 1.479 4 Q HN -0.076 8.078 8.270 -0.194 0.000 0.419 5 H N 0.497 119.508 119.070 -0.098 0.000 2.489 5 H HA 0.339 4.856 4.556 -0.064 0.000 0.322 5 H C -1.029 174.243 175.328 -0.093 0.000 1.091 5 H CA -0.208 55.794 56.048 -0.077 0.000 1.291 5 H CB 0.878 30.604 29.762 -0.059 0.000 1.436 5 H HN 0.174 8.520 8.280 0.109 0.000 0.480 6 L N 3.593 124.822 121.223 0.010 0.000 2.323 6 L HA 0.260 4.570 4.340 -0.051 0.000 0.265 6 L C -0.912 175.952 176.870 -0.009 0.000 1.012 6 L CA -1.008 53.811 54.840 -0.035 0.000 0.820 6 L CB 2.693 44.706 42.059 -0.076 0.000 1.334 6 L HN 0.124 8.356 8.230 0.004 0.000 0.427 7 C N 0.359 119.633 119.300 -0.043 0.000 2.752 7 C HA 0.139 4.612 4.460 0.022 0.000 0.360 7 C C 0.918 175.828 174.990 -0.132 0.000 1.081 7 C CA -0.806 58.193 59.018 -0.031 0.000 1.272 7 C CB 2.435 30.166 27.740 -0.015 0.000 1.754 7 C HN 0.254 8.440 8.230 -0.073 0.000 0.483 8 G N 5.565 114.239 108.800 -0.210 0.000 2.693 8 G HA2 -0.534 2.378 3.960 -1.746 0.000 0.354 8 G HA3 -0.534 3.172 3.960 -0.424 0.000 0.354 8 G C 0.421 174.971 174.900 -0.582 0.000 1.207 8 G CA 2.174 46.856 45.100 -0.698 0.000 0.958 8 G HN 0.318 8.610 8.290 0.004 0.000 0.560 9 S N 3.831 119.332 115.700 -0.331 0.000 2.404 9 S HA -0.354 4.020 4.470 -0.159 0.000 0.230 9 S C 2.270 176.775 174.600 -0.159 0.000 1.046 9 S CA 3.757 61.848 58.200 -0.182 0.000 1.135 9 S CB -0.520 62.629 63.200 -0.085 0.000 1.056 9 S HN 0.081 8.234 8.310 -0.261 0.000 0.426 10 D N 1.340 121.665 120.400 -0.125 0.000 2.191 10 D HA -0.286 4.464 4.640 -0.072 -0.153 0.195 10 D C 2.865 179.077 176.300 -0.147 0.000 1.003 10 D CA 3.521 57.459 54.000 -0.104 0.000 0.867 10 D CB -0.675 40.072 40.800 -0.090 0.000 0.926 10 D HN -0.402 7.901 8.370 -0.112 0.000 0.450 11 L N -1.593 119.509 121.223 -0.202 0.000 2.005 11 L HA -0.206 4.038 4.340 -0.161 0.000 0.207 11 L C 1.994 178.640 176.870 -0.372 0.000 1.072 11 L CA 2.910 57.620 54.840 -0.216 0.000 0.744 11 L CB 0.163 42.137 42.059 -0.142 0.000 0.895 11 L HN -0.778 7.083 8.230 -0.222 0.235 0.433 12 V N -3.887 115.748 119.914 -0.465 0.000 2.913 12 V HA -0.399 2.848 4.120 -1.455 0.000 0.260 12 V C 1.665 177.434 176.094 -0.543 0.000 1.098 12 V CA 3.810 65.662 62.300 -0.746 0.000 1.121 12 V CB -0.225 31.500 31.823 -0.164 0.000 0.714 12 V HN 0.760 8.475 8.190 -0.465 0.196 0.487 13 E N 0.889 120.989 120.200 -0.166 0.000 2.057 13 E HA -0.216 4.348 4.350 0.356 0.000 0.190 13 E C 1.773 178.381 176.600 0.014 0.000 0.969 13 E CA 2.929 59.374 56.400 0.075 0.000 0.812 13 E CB 0.189 29.908 29.700 0.032 0.000 0.777 13 E HN 0.581 8.627 8.360 -0.199 0.195 0.455 14 A N 0.614 123.395 122.820 -0.066 0.000 1.883 14 A HA -0.247 4.143 4.320 0.116 0.000 0.217 14 A C 2.117 179.658 177.584 -0.071 0.000 1.186 14 A CA 3.341 55.377 52.037 -0.003 0.000 0.624 14 A CB -0.670 18.308 19.000 -0.038 0.000 0.822 14 A HN 0.675 8.630 8.150 -0.111 0.129 0.444 15 L N -2.602 118.448 121.223 -0.289 0.000 2.042 15 L HA -0.400 3.826 4.340 -0.190 0.000 0.210 15 L C 2.459 179.158 176.870 -0.284 0.000 1.076 15 L CA 3.219 57.813 54.840 -0.411 0.000 0.749 15 L CB -0.430 41.082 42.059 -0.911 0.000 0.893 15 L HN 0.311 8.222 8.230 -0.359 0.104 0.432 16 Y N -1.313 118.715 120.300 -0.452 0.000 2.102 16 Y HA -0.457 4.358 4.550 0.442 0.000 0.280 16 Y C 1.943 177.894 175.900 0.085 0.000 1.178 16 Y CA 3.124 61.254 58.100 0.049 0.000 1.146 16 Y CB -0.509 37.990 38.460 0.066 0.000 0.968 16 Y HN -0.579 7.177 8.280 -0.531 0.205 0.504 17 L N -2.566 118.794 121.223 0.228 0.000 2.023 17 L HA -0.264 4.157 4.340 0.135 0.000 0.205 17 L C 2.586 179.519 176.870 0.106 0.000 1.073 17 L CA 2.428 57.351 54.840 0.138 0.000 0.745 17 L CB -0.585 41.532 42.059 0.097 0.000 0.900 17 L HN -0.268 7.990 8.230 0.182 0.081 0.435 18 V N -4.300 115.665 119.914 0.085 0.000 2.407 18 V HA -0.367 3.782 4.120 0.048 0.000 0.248 18 V C 0.917 177.064 176.094 0.089 0.000 1.055 18 V CA 3.664 66.003 62.300 0.065 0.000 1.049 18 V CB -0.448 31.405 31.823 0.052 0.000 0.662 18 V HN 0.155 8.394 8.190 0.082 0.000 0.455 19 C N -2.991 116.386 119.300 0.127 0.000 2.568 19 C HA 0.236 4.780 4.460 0.141 0.000 0.284 19 C C 1.712 176.824 174.990 0.203 0.000 1.338 19 C CA 1.770 60.895 59.018 0.179 0.000 1.724 19 C CB 0.169 28.075 27.740 0.277 0.000 2.131 19 C HN 0.659 8.817 8.230 0.117 0.142 0.513 20 G N 0.556 109.526 108.800 0.283 0.000 2.692 20 G HA2 -0.495 3.782 3.960 0.411 0.000 0.339 20 G HA3 -0.495 3.508 3.960 0.198 0.076 0.339 20 G C 1.010 176.039 174.900 0.216 0.000 1.226 20 G CA 2.191 47.459 45.100 0.280 0.000 0.979 20 G HN 0.202 8.567 8.290 0.336 0.127 0.549 21 E N 3.568 123.853 120.200 0.141 0.000 2.338 21 E HA -0.226 4.184 4.350 0.100 0.000 0.197 21 E C 1.604 178.257 176.600 0.089 0.000 1.007 21 E CA 1.414 57.874 56.400 0.100 0.000 0.849 21 E CB -0.404 29.339 29.700 0.071 0.000 0.774 21 E HN 0.396 8.830 8.360 0.123 0.000 0.506 22 R N -2.083 118.481 120.500 0.107 0.000 2.328 22 R HA -0.174 4.211 4.340 0.075 0.000 0.207 22 R C 0.270 176.631 176.300 0.101 0.000 1.056 22 R CA -0.020 56.139 56.100 0.099 0.000 1.016 22 R CB -0.145 30.223 30.300 0.114 0.000 0.872 22 R HN 0.183 8.376 8.270 0.124 0.151 0.471 23 G N -0.154 108.702 108.800 0.093 0.000 3.347 23 G HA2 -0.316 3.586 3.960 -0.096 0.000 0.597 23 G HA3 -0.316 3.634 3.960 -0.016 0.000 0.597 23 G C -1.240 173.702 174.900 0.070 0.000 0.831 23 G CA 0.130 45.230 45.100 -0.000 0.000 0.778 23 G HN -0.501 7.676 8.290 0.117 0.184 0.459 24 F N 2.417 122.378 119.950 0.019 0.000 2.522 24 F HA 0.406 5.033 4.527 0.167 0.000 0.324 24 F C -1.137 174.727 175.800 0.107 0.000 1.077 24 F CA -2.719 55.312 58.000 0.051 0.000 0.944 24 F CB 1.925 40.875 39.000 -0.083 0.000 1.175 24 F HN -0.419 7.514 8.300 -0.612 0.000 0.468 25 F N 2.416 122.470 119.950 0.174 0.000 2.363 25 F HA 0.261 4.754 4.527 -0.057 0.000 0.366 25 F C -1.694 174.248 175.800 0.236 0.000 1.083 25 F CA -2.572 55.479 58.000 0.085 0.000 1.176 25 F CB -0.178 38.824 39.000 0.004 0.000 1.432 25 F HN -0.128 8.329 8.300 0.263 0.000 0.482 26 Y N 6.772 127.157 120.300 0.142 0.000 2.677 26 Y HA -0.212 4.231 4.550 -0.179 0.000 0.335 26 Y C -0.960 174.941 175.900 0.001 0.000 1.162 26 Y CA 0.442 58.541 58.100 -0.002 0.000 1.483 26 Y CB 0.393 38.922 38.460 0.115 0.000 1.209 26 Y HN 0.047 8.688 8.280 0.601 0.000 0.528 27 T N 5.213 119.333 114.554 -0.724 0.000 2.927 27 T HA 0.115 4.297 4.350 -0.280 0.000 0.281 27 T C -1.370 172.831 174.700 -0.831 0.000 0.998 27 T CA -1.394 60.397 62.100 -0.515 0.000 1.019 27 T CB 1.953 70.701 68.868 -0.200 0.000 1.061 27 T HN -0.103 7.730 8.240 -0.679 0.000 0.518 28 K N 0.968 121.127 120.400 -0.402 0.000 2.615 28 K HA 0.242 4.386 4.320 -0.295 0.000 0.249 28 K C -2.116 174.427 176.600 -0.095 0.000 0.977 28 K CA -2.195 53.942 56.287 -0.249 0.000 0.833 28 K CB 2.134 34.587 32.500 -0.078 0.000 1.208 28 K HN 0.108 8.220 8.250 -0.229 0.000 0.443 29 P HA 0.207 4.609 4.420 -0.030 0.000 0.282 29 P C -0.465 176.830 177.300 -0.008 0.000 1.262 29 P CA -0.097 62.984 63.100 -0.031 0.000 0.773 29 P CB 0.449 32.133 31.700 -0.027 0.000 0.879 30 T N 0.000 114.553 114.554 -0.002 0.000 3.816 30 T HA 0.000 4.357 4.350 0.012 0.000 0.228 30 T CA 0.000 62.104 62.100 0.007 0.000 1.349 30 T CB 0.000 68.874 68.868 0.009 0.000 0.612 30 T HN 0.000 8.237 8.240 -0.005 0.000 0.658