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 2xbo_1_4 DATA FIRST_RESID 16 DATA SEQUENCE GNSGSIVQNF YMQQYQNSID AD 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 16 G C 0.000 174.908 174.900 0.014 0.000 0.946 16 G CA 0.000 45.107 45.100 0.012 0.000 0.502 17 N N -0.323 118.384 118.700 0.012 0.000 2.371 17 N HA -0.252 4.488 4.740 -0.000 0.000 0.235 17 N C 0.365 175.885 175.510 0.016 0.000 1.326 17 N CA 1.254 54.311 53.050 0.013 0.000 0.785 17 N CB -0.098 38.395 38.487 0.011 0.000 1.235 17 N HN 0.357 nan 8.380 nan 0.000 0.598 18 S N -0.405 115.306 115.700 0.019 0.000 2.410 18 S HA 0.510 4.980 4.470 -0.000 0.000 0.304 18 S C 0.228 174.842 174.600 0.023 0.000 1.095 18 S CA -0.224 57.991 58.200 0.025 0.000 1.089 18 S CB 1.613 64.832 63.200 0.032 0.000 0.968 18 S HN 0.415 nan 8.310 nan 0.000 0.480 19 G N 1.671 110.483 108.800 0.021 0.000 2.975 19 G HA2 0.530 4.490 3.960 -0.000 0.000 0.299 19 G HA3 0.530 4.490 3.960 -0.000 0.000 0.299 19 G C -0.524 174.386 174.900 0.016 0.000 1.587 19 G CA -0.295 44.815 45.100 0.018 0.000 1.052 19 G HN 0.627 nan 8.290 nan 0.000 0.545 20 S N 0.891 116.603 115.700 0.020 0.000 3.070 20 S HA 0.639 5.109 4.470 -0.000 0.000 0.320 20 S C 0.486 175.100 174.600 0.022 0.000 1.215 20 S CA -0.054 58.156 58.200 0.018 0.000 0.956 20 S CB 0.584 63.796 63.200 0.018 0.000 1.337 20 S HN 0.669 nan 8.310 nan 0.000 0.639 21 I N -0.380 120.205 120.570 0.025 0.000 4.338 21 I HA 0.432 4.602 4.170 -0.000 0.000 0.315 21 I C 1.273 177.418 176.117 0.047 0.000 1.262 21 I CA -0.003 61.315 61.300 0.030 0.000 1.298 21 I CB -0.073 37.941 38.000 0.023 0.000 1.257 21 I HN 0.326 nan 8.210 nan 0.000 0.444 22 V N 3.189 123.132 119.914 0.049 0.000 3.444 22 V HA -0.154 3.966 4.120 -0.000 0.000 0.271 22 V C 2.503 178.657 176.094 0.101 0.000 1.188 22 V CA 1.834 64.181 62.300 0.078 0.000 1.168 22 V CB -1.043 30.789 31.823 0.016 0.000 0.810 22 V HN 0.616 nan 8.190 nan 0.000 0.500 23 Q N -0.051 119.796 119.800 0.078 0.000 2.291 23 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 23 Q C 1.301 177.375 176.000 0.124 0.000 0.976 23 Q CA 2.029 57.886 55.803 0.090 0.000 0.875 23 Q CB -0.431 28.345 28.738 0.063 0.000 0.927 23 Q HN 0.680 nan 8.270 nan 0.000 0.450 24 N N -0.512 118.255 118.700 0.111 0.000 2.321 24 N HA 0.115 4.855 4.740 -0.000 0.000 0.242 24 N C -0.162 175.398 175.510 0.084 0.000 1.141 24 N CA -0.317 52.793 53.050 0.099 0.000 0.864 24 N CB 0.157 38.678 38.487 0.055 0.000 1.100 24 N HN 0.183 nan 8.380 nan 0.000 0.510 25 F N 0.814 120.724 119.950 -0.066 0.000 2.171 25 F HA -0.054 4.473 4.527 0.000 0.000 0.300 25 F C 0.048 175.619 175.800 -0.381 0.000 1.090 25 F CA 1.198 59.058 58.000 -0.232 0.000 1.293 25 F CB 0.101 38.918 39.000 -0.305 0.000 1.013 25 F HN -0.019 nan 8.300 nan 0.000 0.486 26 Y N -0.430 119.963 120.300 0.156 0.000 2.453 26 Y HA 0.394 4.944 4.550 -0.000 0.000 0.326 26 Y C 0.447 176.362 175.900 0.025 0.000 1.186 26 Y CA -1.540 56.585 58.100 0.041 0.000 1.200 26 Y CB 0.799 39.345 38.460 0.143 0.000 1.247 26 Y HN -0.207 nan 8.280 nan 0.000 0.482 27 M N 0.956 120.671 119.600 0.191 0.000 2.207 27 M HA -0.009 4.471 4.480 -0.000 0.000 0.311 27 M C 1.449 177.863 176.300 0.189 0.000 1.127 27 M CA 0.662 56.053 55.300 0.151 0.000 1.181 27 M CB 0.475 33.178 32.600 0.171 0.000 1.409 27 M HN 0.748 nan 8.290 nan 0.000 0.461 28 Q N 0.381 120.261 119.800 0.133 0.000 2.224 28 Q HA -0.215 4.125 4.340 -0.000 0.000 0.203 28 Q C 1.280 177.345 176.000 0.108 0.000 0.970 28 Q CA 1.621 57.486 55.803 0.104 0.000 0.865 28 Q CB 0.242 29.022 28.738 0.069 0.000 0.922 28 Q HN 0.780 nan 8.270 nan 0.000 0.445 29 Q N -1.278 118.613 119.800 0.152 0.000 2.096 29 Q HA -0.105 4.235 4.340 -0.000 0.000 0.197 29 Q C 1.348 177.372 176.000 0.041 0.000 0.964 29 Q CA 1.311 57.178 55.803 0.107 0.000 0.838 29 Q CB -0.100 28.728 28.738 0.150 0.000 0.906 29 Q HN 0.374 nan 8.270 nan 0.000 0.444 30 Y N 0.722 121.040 120.300 0.031 0.000 2.153 30 Y HA -0.155 4.395 4.550 -0.000 0.000 0.289 30 Y C 2.514 178.412 175.900 -0.003 0.000 1.119 30 Y CA 1.050 59.160 58.100 0.016 0.000 1.116 30 Y CB -0.675 37.809 38.460 0.040 0.000 1.004 30 Y HN 0.067 nan 8.280 nan 0.000 0.501 31 Q N 0.781 120.693 119.800 0.186 0.000 1.914 31 Q HA -0.196 4.144 4.340 -0.000 0.000 0.222 31 Q C 0.710 176.735 176.000 0.040 0.000 1.031 31 Q CA 2.143 58.007 55.803 0.101 0.000 0.886 31 Q CB -0.347 28.479 28.738 0.147 0.000 0.982 31 Q HN 0.373 nan 8.270 nan 0.000 0.417 32 N N -1.145 117.580 118.700 0.042 0.000 2.786 32 N HA 0.277 5.017 4.740 -0.000 0.000 0.315 32 N C -0.516 174.993 175.510 -0.003 0.000 1.359 32 N CA 0.339 53.399 53.050 0.017 0.000 0.846 32 N CB 0.215 38.718 38.487 0.025 0.000 1.117 32 N HN 0.390 nan 8.380 nan 0.000 0.541 33 S N -0.297 115.402 115.700 -0.003 0.000 2.681 33 S HA 0.750 5.220 4.470 -0.000 0.000 0.299 33 S C -0.139 174.458 174.600 -0.007 0.000 1.113 33 S CA -0.767 57.425 58.200 -0.013 0.000 1.013 33 S CB 1.036 64.228 63.200 -0.012 0.000 1.076 33 S HN 0.384 nan 8.310 nan 0.000 0.534 34 I N 1.411 121.974 120.570 -0.012 0.000 2.534 34 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 34 I C -1.173 174.940 176.117 -0.007 0.000 1.077 34 I CA -0.871 60.425 61.300 -0.006 0.000 1.051 34 I CB 1.935 39.931 38.000 -0.008 0.000 1.234 34 I HN 0.548 nan 8.210 nan 0.000 0.425 35 D N 3.764 124.162 120.400 -0.002 0.000 2.377 35 D HA 0.374 5.014 4.640 -0.000 0.000 0.245 35 D C 0.742 177.041 176.300 -0.002 0.000 1.196 35 D CA -0.364 53.635 54.000 -0.002 0.000 0.962 35 D CB 1.375 42.175 40.800 0.000 0.000 1.127 35 D HN 0.604 nan 8.370 nan 0.000 0.471 36 A N -0.406 122.413 122.820 -0.003 0.000 1.919 36 A HA 0.452 4.772 4.320 -0.000 0.000 0.211 36 A C 0.873 178.456 177.584 -0.000 0.000 1.310 36 A CA 1.828 53.864 52.037 -0.002 0.000 0.651 36 A CB -0.586 18.412 19.000 -0.004 0.000 0.996 36 A HN 0.791 nan 8.150 nan 0.000 0.479 37 D N 0.000 120.400 120.400 -0.000 0.000 6.856 37 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 37 D CA 0.000 nan 54.000 nan 0.000 0.868 37 D CB 0.000 nan 40.800 nan 0.000 0.688 37 D HN 0.000 nan 8.370 nan 0.000 0.683