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 2om1_1_R 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 0.000 175.837 175.800 0.062 0.000 0.967 1 F CA 0.000 58.022 58.000 0.037 0.000 1.383 1 F CB 0.000 39.018 39.000 0.030 0.000 1.145 2 V N 0.874 120.962 119.914 0.290 0.000 2.392 2 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 2 V C 1.900 178.123 176.094 0.214 0.000 1.059 2 V CA 2.389 64.816 62.300 0.212 0.000 1.051 2 V CB -0.634 31.278 31.823 0.149 0.000 0.658 2 V HN 0.687 nan 8.190 nan 0.000 0.455 3 N N 0.215 119.030 118.700 0.192 0.000 2.060 3 N HA -0.244 4.496 4.740 -0.000 0.000 0.195 3 N C 1.900 177.497 175.510 0.146 0.000 1.028 3 N CA 1.714 54.850 53.050 0.144 0.000 0.861 3 N CB -0.362 38.198 38.487 0.123 0.000 1.029 3 N HN 0.523 nan 8.380 nan 0.000 0.428 4 Q N -0.844 119.061 119.800 0.175 0.000 2.123 4 Q HA -0.064 4.275 4.340 -0.000 0.000 0.199 4 Q C 1.845 177.934 176.000 0.149 0.000 0.966 4 Q CA 1.014 56.903 55.803 0.143 0.000 0.845 4 Q CB -0.431 28.382 28.738 0.126 0.000 0.907 4 Q HN 0.559 nan 8.270 nan 0.000 0.439 5 H N 0.276 119.395 119.070 0.082 0.000 2.319 5 H HA -0.077 4.479 4.556 -0.001 0.000 0.299 5 H C 1.514 176.879 175.328 0.061 0.000 1.092 5 H CA 1.755 57.843 56.048 0.065 0.000 1.302 5 H CB -0.167 29.628 29.762 0.054 0.000 1.373 5 H HN 0.181 nan 8.280 nan 0.000 0.497 6 L N -1.059 120.167 121.223 0.004 0.000 2.046 6 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 6 L C 3.016 179.935 176.870 0.081 0.000 1.077 6 L CA 1.159 55.993 54.840 -0.010 0.000 0.747 6 L CB -0.907 41.210 42.059 0.096 0.000 0.896 6 L HN 0.449 nan 8.230 nan 0.000 0.432 7 C N 0.928 120.285 119.300 0.094 0.000 2.398 7 C HA -0.157 4.303 4.460 -0.000 0.000 0.276 7 C C 2.943 177.971 174.990 0.063 0.000 1.222 7 C CA 1.153 60.230 59.018 0.099 0.000 1.746 7 C CB -1.321 26.461 27.740 0.069 0.000 2.039 7 C HN 0.667 nan 8.230 nan 0.000 0.470 8 G N -0.871 107.938 108.800 0.015 0.000 2.442 8 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 8 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 8 G C 1.920 176.673 174.900 -0.245 0.000 1.141 8 G CA 1.256 46.330 45.100 -0.043 0.000 0.763 8 G HN 0.612 nan 8.290 nan 0.000 0.554 9 S N -0.272 115.277 115.700 -0.252 0.000 2.356 9 S HA -0.158 4.312 4.470 -0.000 0.000 0.223 9 S C 2.174 176.593 174.600 -0.300 0.000 1.032 9 S CA 1.449 59.458 58.200 -0.318 0.000 1.005 9 S CB -0.482 62.504 63.200 -0.356 0.000 0.867 9 S HN 0.598 nan 8.310 nan 0.000 0.449 10 H N 0.843 119.827 119.070 -0.144 0.000 2.357 10 H HA 0.018 4.573 4.556 -0.001 0.000 0.301 10 H C 2.253 177.509 175.328 -0.119 0.000 1.082 10 H CA 1.539 57.522 56.048 -0.107 0.000 1.342 10 H CB -0.442 29.277 29.762 -0.070 0.000 1.389 10 H HN 0.368 nan 8.280 nan 0.000 0.511 11 L N 0.819 122.037 121.223 -0.008 0.000 2.013 11 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 11 L C 2.917 179.669 176.870 -0.197 0.000 1.073 11 L CA 1.408 56.209 54.840 -0.064 0.000 0.753 11 L CB -0.542 41.521 42.059 0.007 0.000 0.890 11 L HN 0.186 nan 8.230 nan 0.000 0.432 12 V N -2.433 117.292 119.914 -0.316 0.000 2.490 12 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 12 V C 2.215 178.184 176.094 -0.209 0.000 1.061 12 V CA 1.978 64.068 62.300 -0.351 0.000 1.064 12 V CB -0.649 30.986 31.823 -0.312 0.000 0.670 12 V HN 0.558 nan 8.190 nan 0.000 0.461 13 E N 1.125 121.241 120.200 -0.140 0.000 2.077 13 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 13 E C 2.195 178.792 176.600 -0.006 0.000 0.989 13 E CA 1.644 58.016 56.400 -0.047 0.000 0.800 13 E CB -0.466 29.194 29.700 -0.068 0.000 0.746 13 E HN 0.712 nan 8.360 nan 0.000 0.452 14 A N 0.764 123.550 122.820 -0.057 0.000 1.898 14 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 14 A C 2.200 179.708 177.584 -0.126 0.000 1.181 14 A CA 1.150 53.154 52.037 -0.056 0.000 0.620 14 A CB -0.644 18.329 19.000 -0.046 0.000 0.819 14 A HN 0.318 nan 8.150 nan 0.000 0.442 15 L N -2.174 118.878 121.223 -0.285 0.000 2.046 15 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 15 L C 2.559 179.195 176.870 -0.390 0.000 1.077 15 L CA 1.752 56.285 54.840 -0.512 0.000 0.747 15 L CB -0.698 40.670 42.059 -1.152 0.000 0.896 15 L HN 0.565 nan 8.230 nan 0.000 0.432 16 Y N 0.557 120.649 120.300 -0.346 0.000 2.114 16 Y HA -0.340 4.210 4.550 -0.000 0.000 0.282 16 Y C 2.380 178.299 175.900 0.032 0.000 1.165 16 Y CA 1.953 60.087 58.100 0.057 0.000 1.148 16 Y CB -0.223 38.297 38.460 0.100 0.000 0.972 16 Y HN 0.067 nan 8.280 nan 0.000 0.504 17 L N -0.744 120.467 121.223 -0.020 0.000 2.005 17 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 17 L C 2.453 179.263 176.870 -0.100 0.000 1.072 17 L CA 1.891 56.691 54.840 -0.067 0.000 0.744 17 L CB -1.154 40.914 42.059 0.014 0.000 0.895 17 L HN 0.201 nan 8.230 nan 0.000 0.433 18 V N -1.301 118.567 119.914 -0.076 0.000 2.719 18 V HA -0.230 3.889 4.120 -0.000 0.000 0.252 18 V C 2.264 178.329 176.094 -0.048 0.000 1.065 18 V CA 1.737 64.004 62.300 -0.056 0.000 1.086 18 V CB -0.023 31.774 31.823 -0.044 0.000 0.700 18 V HN 0.724 nan 8.190 nan 0.000 0.467 19 C N 0.149 119.421 119.300 -0.046 0.000 2.485 19 C HA 0.442 4.902 4.460 -0.000 0.000 0.277 19 C C 1.896 176.877 174.990 -0.016 0.000 1.376 19 C CA 0.161 59.189 59.018 0.017 0.000 1.759 19 C CB -1.312 26.514 27.740 0.144 0.000 1.970 19 C HN 0.848 nan 8.230 nan 0.000 0.509 20 G N 1.122 109.859 108.800 -0.105 0.000 2.596 20 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.295 20 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.295 20 G C 0.600 175.445 174.900 -0.091 0.000 1.240 20 G CA 0.713 45.730 45.100 -0.138 0.000 0.985 20 G HN 0.484 nan 8.290 nan 0.000 0.555 21 E N 0.486 120.655 120.200 -0.052 0.000 2.265 21 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 21 E C 2.715 179.317 176.600 0.004 0.000 0.996 21 E CA 0.967 57.355 56.400 -0.020 0.000 0.832 21 E CB -0.076 29.617 29.700 -0.012 0.000 0.756 21 E HN 0.476 nan 8.360 nan 0.000 0.491 22 R N 0.239 120.748 120.500 0.016 0.000 2.115 22 R HA -0.028 4.312 4.340 -0.000 0.000 0.230 22 R C 1.319 177.656 176.300 0.062 0.000 1.111 22 R CA 0.555 56.679 56.100 0.039 0.000 0.976 22 R CB -0.322 30.009 30.300 0.052 0.000 0.870 22 R HN 0.194 nan 8.270 nan 0.000 0.445 23 G N 0.519 109.373 108.800 0.090 0.000 2.641 23 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 23 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 23 G C -0.181 174.880 174.900 0.269 0.000 1.315 23 G CA 0.190 45.369 45.100 0.131 0.000 0.907 23 G HN 0.412 nan 8.290 nan 0.000 0.572 24 F N -3.975 116.041 119.950 0.110 0.000 2.807 24 F HA 0.730 5.257 4.527 -0.000 0.000 0.316 24 F C -1.195 174.737 175.800 0.221 0.000 1.162 24 F CA -1.667 56.423 58.000 0.150 0.000 0.910 24 F CB 1.119 40.197 39.000 0.130 0.000 1.314 24 F HN 0.990 nan 8.300 nan 0.000 0.454 25 F N 2.657 122.794 119.950 0.312 0.000 2.449 25 F HA 0.624 5.151 4.527 -0.000 0.000 0.342 25 F C -1.787 174.253 175.800 0.399 0.000 1.127 25 F CA -1.340 56.785 58.000 0.208 0.000 0.975 25 F CB 1.224 40.289 39.000 0.108 0.000 1.146 25 F HN 0.596 nan 8.300 nan 0.000 0.444 26 Y N 5.199 125.236 120.300 -0.438 0.000 2.328 26 Y HA 0.533 5.083 4.550 -0.000 0.000 0.337 26 Y C -0.679 174.771 175.900 -0.750 0.000 0.966 26 Y CA -0.360 57.528 58.100 -0.352 0.000 1.136 26 Y CB 1.410 39.895 38.460 0.042 0.000 1.170 26 Y HN 0.683 nan 8.280 nan 0.000 0.470 27 T N 7.732 121.601 114.554 -1.142 0.000 2.886 27 T HA 0.376 4.725 4.350 -0.000 0.000 0.292 27 T C -1.991 172.229 174.700 -0.800 0.000 1.012 27 T CA -1.907 59.726 62.100 -0.779 0.000 0.982 27 T CB 1.469 70.143 68.868 -0.323 0.000 1.018 27 T HN 0.611 nan 8.240 nan 0.000 0.451 28 P HA 0.083 nan 4.420 nan 0.000 0.236 28 P C 0.242 177.465 177.300 -0.129 0.000 1.177 28 P CA 0.005 62.965 63.100 -0.232 0.000 0.773 28 P CB 0.115 31.807 31.700 -0.013 0.000 0.878 29 K N 1.205 121.541 120.400 -0.108 0.000 2.441 29 K HA 0.065 4.384 4.320 -0.000 0.000 0.273 29 K C -0.545 176.033 176.600 -0.036 0.000 1.090 29 K CA 1.002 57.262 56.287 -0.045 0.000 1.158 29 K CB -0.284 32.210 32.500 -0.009 0.000 0.847 29 K HN 0.069 nan 8.250 nan 0.000 0.483 30 T N 0.000 114.540 114.554 -0.024 0.000 3.816 30 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 30 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 30 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658