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 2omh_1_F DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTP 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 0.000 175.840 175.800 0.067 0.000 0.967 1 F CA 0.000 58.024 58.000 0.040 0.000 1.383 1 F CB 0.000 39.029 39.000 0.048 0.000 1.145 2 V N 1.738 121.775 119.914 0.205 0.000 2.407 2 V HA -0.302 3.812 4.120 -0.011 0.000 0.248 2 V C 2.210 178.431 176.094 0.212 0.000 1.055 2 V CA 2.412 64.823 62.300 0.186 0.000 1.049 2 V CB -0.446 31.450 31.823 0.122 0.000 0.662 2 V HN 0.880 nan 8.190 nan 0.000 0.455 3 N N 1.095 119.906 118.700 0.184 0.000 2.069 3 N HA -0.296 4.437 4.740 -0.011 0.000 0.191 3 N C 1.872 177.467 175.510 0.142 0.000 1.031 3 N CA 2.211 55.340 53.050 0.131 0.000 0.852 3 N CB -0.802 37.732 38.487 0.079 0.000 1.018 3 N HN 0.641 nan 8.380 nan 0.000 0.423 4 Q N -0.544 119.368 119.800 0.187 0.000 2.124 4 Q HA -0.228 4.106 4.340 -0.011 0.000 0.202 4 Q C 1.976 178.106 176.000 0.217 0.000 0.977 4 Q CA 1.388 57.305 55.803 0.189 0.000 0.850 4 Q CB -0.255 28.625 28.738 0.236 0.000 0.901 4 Q HN 0.622 nan 8.270 nan 0.000 0.429 5 H N 0.395 119.548 119.070 0.139 0.000 2.319 5 H HA -0.103 4.447 4.556 -0.010 0.000 0.299 5 H C 1.859 177.238 175.328 0.084 0.000 1.092 5 H CA 2.063 58.174 56.048 0.105 0.000 1.302 5 H CB -0.188 29.624 29.762 0.083 0.000 1.373 5 H HN 0.239 nan 8.280 nan 0.000 0.497 6 L N -1.219 120.055 121.223 0.084 0.000 2.072 6 L HA -0.151 4.183 4.340 -0.011 0.000 0.205 6 L C 2.964 179.904 176.870 0.116 0.000 1.079 6 L CA 0.968 55.840 54.840 0.053 0.000 0.752 6 L CB -0.755 41.374 42.059 0.117 0.000 0.906 6 L HN 0.446 nan 8.230 nan 0.000 0.436 7 C N 0.919 120.280 119.300 0.103 0.000 2.413 7 C HA -0.151 4.302 4.460 -0.011 0.000 0.277 7 C C 2.933 177.971 174.990 0.079 0.000 1.228 7 C CA 1.222 60.297 59.018 0.096 0.000 1.731 7 C CB -1.234 26.551 27.740 0.075 0.000 2.042 7 C HN 0.649 nan 8.230 nan 0.000 0.468 8 G N -0.772 108.057 108.800 0.047 0.000 2.442 8 G HA2 -0.247 3.707 3.960 -0.011 0.000 0.219 8 G HA3 -0.247 3.707 3.960 -0.011 0.000 0.219 8 G C 1.917 176.681 174.900 -0.226 0.000 1.141 8 G CA 1.301 46.380 45.100 -0.034 0.000 0.763 8 G HN 0.636 nan 8.290 nan 0.000 0.554 9 S N -0.222 115.345 115.700 -0.221 0.000 2.370 9 S HA -0.178 4.285 4.470 -0.011 0.000 0.226 9 S C 2.160 176.596 174.600 -0.273 0.000 1.033 9 S CA 1.550 59.573 58.200 -0.294 0.000 1.011 9 S CB -0.495 62.502 63.200 -0.339 0.000 0.852 9 S HN 0.601 nan 8.310 nan 0.000 0.457 10 H N 0.552 119.547 119.070 -0.125 0.000 2.428 10 H HA 0.092 4.644 4.556 -0.007 0.000 0.296 10 H C 2.215 177.483 175.328 -0.100 0.000 1.062 10 H CA 1.348 57.341 56.048 -0.090 0.000 1.350 10 H CB -0.258 29.469 29.762 -0.058 0.000 1.403 10 H HN 0.372 nan 8.280 nan 0.000 0.533 11 L N 0.834 122.059 121.223 0.002 0.000 2.046 11 L HA -0.163 4.170 4.340 -0.011 0.000 0.208 11 L C 2.826 179.600 176.870 -0.161 0.000 1.077 11 L CA 1.187 56.002 54.840 -0.042 0.000 0.747 11 L CB -0.398 41.682 42.059 0.036 0.000 0.896 11 L HN 0.162 nan 8.230 nan 0.000 0.432 12 V N -2.947 116.809 119.914 -0.263 0.000 2.515 12 V HA -0.225 3.888 4.120 -0.011 0.000 0.250 12 V C 2.250 178.230 176.094 -0.190 0.000 1.058 12 V CA 1.820 63.944 62.300 -0.293 0.000 1.064 12 V CB -0.722 30.968 31.823 -0.221 0.000 0.675 12 V HN 0.552 nan 8.190 nan 0.000 0.461 13 E N 1.462 121.589 120.200 -0.122 0.000 2.077 13 E HA -0.212 4.131 4.350 -0.011 0.000 0.193 13 E C 2.191 178.791 176.600 0.001 0.000 0.989 13 E CA 1.664 58.041 56.400 -0.037 0.000 0.800 13 E CB -0.295 29.366 29.700 -0.065 0.000 0.746 13 E HN 0.671 nan 8.360 nan 0.000 0.452 14 A N 1.303 124.093 122.820 -0.049 0.000 1.902 14 A HA -0.128 4.186 4.320 -0.011 0.000 0.217 14 A C 2.296 179.809 177.584 -0.118 0.000 1.181 14 A CA 1.147 53.154 52.037 -0.050 0.000 0.623 14 A CB -0.650 18.326 19.000 -0.040 0.000 0.818 14 A HN 0.310 nan 8.150 nan 0.000 0.443 15 L N -2.176 118.879 121.223 -0.279 0.000 2.046 15 L HA -0.197 4.136 4.340 -0.011 0.000 0.208 15 L C 2.589 179.233 176.870 -0.376 0.000 1.077 15 L CA 1.783 56.321 54.840 -0.504 0.000 0.747 15 L CB -0.686 40.710 42.059 -1.104 0.000 0.896 15 L HN 0.585 nan 8.230 nan 0.000 0.432 16 Y N 0.551 120.643 120.300 -0.347 0.000 2.165 16 Y HA -0.309 4.234 4.550 -0.013 0.000 0.286 16 Y C 2.353 178.282 175.900 0.048 0.000 1.155 16 Y CA 1.730 59.881 58.100 0.085 0.000 1.164 16 Y CB -0.145 38.400 38.460 0.142 0.000 0.978 16 Y HN 0.059 nan 8.280 nan 0.000 0.513 17 L N -0.035 121.181 121.223 -0.012 0.000 2.027 17 L HA -0.100 4.233 4.340 -0.011 0.000 0.206 17 L C 2.478 179.288 176.870 -0.100 0.000 1.074 17 L CA 2.164 56.961 54.840 -0.072 0.000 0.745 17 L CB -1.094 40.972 42.059 0.012 0.000 0.898 17 L HN 0.276 nan 8.230 nan 0.000 0.433 18 V N -4.284 115.586 119.914 -0.074 0.000 2.951 18 V HA -0.102 4.012 4.120 -0.011 0.000 0.255 18 V C 2.142 178.210 176.094 -0.043 0.000 1.088 18 V CA 1.246 63.513 62.300 -0.055 0.000 1.109 18 V CB -1.184 30.613 31.823 -0.044 0.000 0.724 18 V HN 0.506 nan 8.190 nan 0.000 0.471 19 C N 1.105 120.386 119.300 -0.032 0.000 2.539 19 C HA 0.508 4.961 4.460 -0.011 0.000 0.268 19 C C 2.144 177.139 174.990 0.008 0.000 1.395 19 C CA 0.246 59.283 59.018 0.032 0.000 1.757 19 C CB -1.585 26.250 27.740 0.159 0.000 1.851 19 C HN 1.012 nan 8.230 nan 0.000 0.545 20 G N 1.460 110.222 108.800 -0.063 0.000 2.614 20 G HA2 -0.348 3.606 3.960 -0.011 0.000 0.303 20 G HA3 -0.348 3.606 3.960 -0.011 0.000 0.303 20 G C 0.623 175.493 174.900 -0.049 0.000 1.270 20 G CA 0.893 45.945 45.100 -0.081 0.000 0.988 20 G HN 0.506 nan 8.290 nan 0.000 0.551 21 E N 1.054 121.241 120.200 -0.022 0.000 2.216 21 E HA -0.023 4.320 4.350 -0.011 0.000 0.192 21 E C 2.625 179.238 176.600 0.022 0.000 0.988 21 E CA 0.865 57.263 56.400 -0.004 0.000 0.834 21 E CB -0.065 29.634 29.700 -0.002 0.000 0.772 21 E HN 0.621 nan 8.360 nan 0.000 0.479 22 R N 0.994 121.513 120.500 0.032 0.000 2.159 22 R HA 0.001 4.335 4.340 -0.011 0.000 0.237 22 R C 1.363 177.718 176.300 0.091 0.000 1.131 22 R CA 0.697 56.828 56.100 0.052 0.000 0.982 22 R CB -0.883 29.443 30.300 0.044 0.000 0.868 22 R HN 0.112 nan 8.270 nan 0.000 0.453 23 G N 1.102 109.978 108.800 0.127 0.000 2.697 23 G HA2 -0.227 3.727 3.960 -0.011 0.000 0.240 23 G HA3 -0.227 3.727 3.960 -0.011 0.000 0.240 23 G C -0.217 174.881 174.900 0.330 0.000 1.346 23 G CA 0.094 45.313 45.100 0.198 0.000 0.887 23 G HN 0.578 nan 8.290 nan 0.000 0.569 24 F N -3.405 116.668 119.950 0.205 0.000 2.741 24 F HA 0.779 5.304 4.527 -0.003 0.000 0.311 24 F C -1.351 174.752 175.800 0.505 0.000 1.149 24 F CA -2.036 56.115 58.000 0.253 0.000 0.930 24 F CB 0.825 39.936 39.000 0.184 0.000 1.312 24 F HN 0.553 nan 8.300 nan 0.000 0.450 25 F N 1.885 121.971 119.950 0.227 0.000 2.443 25 F HA 0.502 5.023 4.527 -0.010 0.000 0.335 25 F C -0.863 175.158 175.800 0.368 0.000 1.104 25 F CA -1.770 56.321 58.000 0.151 0.000 1.013 25 F CB 1.379 40.430 39.000 0.085 0.000 1.136 25 F HN 0.606 nan 8.300 nan 0.000 0.470 26 Y N 1.665 122.193 120.300 0.380 0.000 2.341 26 Y HA 0.415 4.956 4.550 -0.015 0.000 0.338 26 Y C 0.750 176.765 175.900 0.191 0.000 0.965 26 Y CA -0.209 58.076 58.100 0.309 0.000 1.108 26 Y CB 1.830 40.490 38.460 0.333 0.000 1.180 26 Y HN 0.740 nan 8.280 nan 0.000 0.458 27 T N 0.688 115.095 114.554 -0.246 0.000 3.280 27 T HA 0.360 4.704 4.350 -0.011 0.000 0.256 27 T C -0.930 173.690 174.700 -0.134 0.000 0.995 27 T CA 0.095 62.143 62.100 -0.086 0.000 1.144 27 T CB -1.215 67.644 68.868 -0.014 0.000 1.140 27 T HN 0.512 nan 8.240 nan 0.000 0.423 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 63.027 63.100 -0.121 0.000 0.800 28 P CB 0.000 31.606 31.700 -0.157 0.000 0.726