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 1rwe_1_D 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 0.000 175.826 175.800 0.043 0.000 0.967 1 F CA 0.000 58.020 58.000 0.033 0.000 1.383 1 F CB 0.000 39.020 39.000 0.033 0.000 1.145 2 V N 0.444 120.524 119.914 0.277 0.000 2.008 2 V HA 0.268 4.327 4.120 -0.102 0.000 0.262 2 V C 0.852 177.067 176.094 0.201 0.000 1.580 2 V CA -0.411 62.008 62.300 0.198 0.000 1.515 2 V CB -0.649 31.287 31.823 0.189 0.000 1.474 2 V HN 0.755 nan 8.190 nan 0.000 0.504 3 N N 1.996 120.801 118.700 0.174 0.000 2.061 3 N HA -0.230 4.449 4.740 -0.102 0.000 0.193 3 N C 1.744 177.327 175.510 0.122 0.000 1.030 3 N CA 1.934 55.061 53.050 0.128 0.000 0.856 3 N CB -0.161 38.389 38.487 0.105 0.000 1.023 3 N HN 0.726 nan 8.380 nan 0.000 0.424 4 Q N 0.872 120.752 119.800 0.132 0.000 2.124 4 Q HA -0.198 4.080 4.340 -0.102 0.000 0.202 4 Q C 1.786 177.896 176.000 0.183 0.000 0.977 4 Q CA 1.534 57.420 55.803 0.139 0.000 0.850 4 Q CB -0.345 28.469 28.738 0.127 0.000 0.901 4 Q HN 0.511 nan 8.270 nan 0.000 0.429 5 H N 0.288 119.415 119.070 0.094 0.000 2.389 5 H HA 0.013 4.517 4.556 -0.088 0.000 0.299 5 H C 2.028 177.406 175.328 0.084 0.000 1.081 5 H CA 1.649 57.752 56.048 0.091 0.000 1.345 5 H CB -0.156 29.653 29.762 0.078 0.000 1.393 5 H HN 0.200 nan 8.280 nan 0.000 0.520 6 L N -1.185 120.065 121.223 0.045 0.000 2.044 6 L HA -0.148 4.130 4.340 -0.102 0.000 0.205 6 L C 2.915 179.841 176.870 0.092 0.000 1.075 6 L CA 1.065 55.909 54.840 0.007 0.000 0.747 6 L CB -0.798 41.306 42.059 0.075 0.000 0.903 6 L HN 0.426 nan 8.230 nan 0.000 0.435 7 C N 0.896 120.259 119.300 0.104 0.000 2.413 7 C HA -0.133 4.266 4.460 -0.102 0.000 0.276 7 C C 2.924 177.973 174.990 0.099 0.000 1.248 7 C CA 1.045 60.131 59.018 0.114 0.000 1.742 7 C CB -1.294 26.491 27.740 0.076 0.000 2.017 7 C HN 0.652 nan 8.230 nan 0.000 0.481 8 G N -0.598 108.242 108.800 0.067 0.000 2.442 8 G HA2 -0.273 3.626 3.960 -0.102 0.000 0.219 8 G HA3 -0.273 3.626 3.960 -0.102 0.000 0.219 8 G C 1.926 176.733 174.900 -0.155 0.000 1.141 8 G CA 1.317 46.428 45.100 0.019 0.000 0.763 8 G HN 0.629 nan 8.290 nan 0.000 0.554 9 S N -0.299 115.296 115.700 -0.175 0.000 2.370 9 S HA -0.170 4.239 4.470 -0.102 0.000 0.226 9 S C 2.166 176.609 174.600 -0.261 0.000 1.033 9 S CA 1.528 59.570 58.200 -0.263 0.000 1.011 9 S CB -0.488 62.518 63.200 -0.324 0.000 0.852 9 S HN 0.602 nan 8.310 nan 0.000 0.457 10 H N 0.687 119.688 119.070 -0.115 0.000 2.389 10 H HA 0.055 4.584 4.556 -0.046 0.000 0.299 10 H C 2.257 177.528 175.328 -0.096 0.000 1.081 10 H CA 1.425 57.421 56.048 -0.087 0.000 1.345 10 H CB -0.372 29.352 29.762 -0.062 0.000 1.393 10 H HN 0.363 nan 8.280 nan 0.000 0.520 11 L N 0.807 122.038 121.223 0.012 0.000 1.989 11 L HA -0.179 4.099 4.340 -0.102 0.000 0.211 11 L C 2.824 179.603 176.870 -0.152 0.000 1.071 11 L CA 1.465 56.278 54.840 -0.046 0.000 0.749 11 L CB -0.434 41.622 42.059 -0.004 0.000 0.890 11 L HN 0.180 nan 8.230 nan 0.000 0.431 12 V N -2.881 116.889 119.914 -0.241 0.000 2.626 12 V HA -0.227 3.832 4.120 -0.102 0.000 0.252 12 V C 2.177 178.209 176.094 -0.104 0.000 1.067 12 V CA 1.858 64.032 62.300 -0.211 0.000 1.081 12 V CB -0.687 31.007 31.823 -0.216 0.000 0.686 12 V HN 0.541 nan 8.190 nan 0.000 0.468 13 E N 1.352 121.497 120.200 -0.091 0.000 2.072 13 E HA -0.090 4.199 4.350 -0.102 0.000 0.190 13 E C 2.174 178.784 176.600 0.017 0.000 0.982 13 E CA 1.382 57.766 56.400 -0.027 0.000 0.803 13 E CB -0.405 29.254 29.700 -0.068 0.000 0.755 13 E HN 0.654 nan 8.360 nan 0.000 0.453 14 A N 0.932 123.727 122.820 -0.041 0.000 1.898 14 A HA -0.110 4.149 4.320 -0.102 0.000 0.216 14 A C 2.202 179.703 177.584 -0.139 0.000 1.181 14 A CA 1.092 53.096 52.037 -0.053 0.000 0.620 14 A CB -0.660 18.312 19.000 -0.047 0.000 0.819 14 A HN 0.336 nan 8.150 nan 0.000 0.442 15 L N -1.852 119.190 121.223 -0.302 0.000 2.083 15 L HA -0.197 4.082 4.340 -0.102 0.000 0.209 15 L C 2.578 179.143 176.870 -0.509 0.000 1.083 15 L CA 1.702 56.184 54.840 -0.597 0.000 0.752 15 L CB -0.637 40.661 42.059 -1.269 0.000 0.899 15 L HN 0.641 nan 8.230 nan 0.000 0.433 16 Y N 0.774 120.864 120.300 -0.348 0.000 2.128 16 Y HA -0.263 4.233 4.550 -0.089 0.000 0.284 16 Y C 2.257 178.148 175.900 -0.015 0.000 1.154 16 Y CA 1.599 59.698 58.100 -0.001 0.000 1.149 16 Y CB -0.232 38.268 38.460 0.067 0.000 0.976 16 Y HN -0.006 nan 8.280 nan 0.000 0.505 17 L N -1.017 120.109 121.223 -0.161 0.000 2.027 17 L HA -0.165 4.114 4.340 -0.102 0.000 0.206 17 L C 2.611 179.364 176.870 -0.195 0.000 1.074 17 L CA 1.295 56.007 54.840 -0.213 0.000 0.745 17 L CB -0.961 41.078 42.059 -0.033 0.000 0.898 17 L HN 0.254 nan 8.230 nan 0.000 0.433 18 V N -0.488 119.337 119.914 -0.147 0.000 2.307 18 V HA -0.284 3.774 4.120 -0.102 0.000 0.245 18 V C 2.408 178.440 176.094 -0.102 0.000 1.045 18 V CA 2.108 64.341 62.300 -0.112 0.000 1.024 18 V CB 0.061 31.826 31.823 -0.097 0.000 0.651 18 V HN 0.609 nan 8.190 nan 0.000 0.449 19 C N 0.636 119.870 119.300 -0.110 0.000 2.446 19 C HA 0.358 4.757 4.460 -0.102 0.000 0.279 19 C C 2.035 177.004 174.990 -0.035 0.000 1.366 19 C CA 0.157 59.159 59.018 -0.026 0.000 1.763 19 C CB -1.658 26.134 27.740 0.087 0.000 1.929 19 C HN 0.946 nan 8.230 nan 0.000 0.509 20 G N 2.024 110.739 108.800 -0.141 0.000 2.634 20 G HA2 -0.409 3.490 3.960 -0.102 0.000 0.309 20 G HA3 -0.409 3.490 3.960 -0.102 0.000 0.309 20 G C 0.883 175.746 174.900 -0.061 0.000 1.265 20 G CA 0.943 45.943 45.100 -0.167 0.000 0.998 20 G HN 0.644 nan 8.290 nan 0.000 0.551 21 E N 0.507 120.688 120.200 -0.032 0.000 2.265 21 E HA -0.079 4.209 4.350 -0.102 0.000 0.196 21 E C 2.341 178.961 176.600 0.034 0.000 0.996 21 E CA 1.257 57.661 56.400 0.006 0.000 0.832 21 E CB -0.188 29.514 29.700 0.004 0.000 0.756 21 E HN 0.625 nan 8.360 nan 0.000 0.491 22 R N 1.012 121.539 120.500 0.044 0.000 2.148 22 R HA 0.057 4.336 4.340 -0.102 0.000 0.227 22 R C 1.184 177.554 176.300 0.116 0.000 1.103 22 R CA 0.566 56.710 56.100 0.073 0.000 0.983 22 R CB -0.398 29.944 30.300 0.071 0.000 0.874 22 R HN 0.308 nan 8.270 nan 0.000 0.451 23 G N 0.785 109.678 108.800 0.154 0.000 2.750 23 G HA2 -0.241 3.657 3.960 -0.102 0.000 0.228 23 G HA3 -0.241 3.657 3.960 -0.102 0.000 0.228 23 G C -0.353 174.771 174.900 0.373 0.000 1.367 23 G CA -0.071 45.150 45.100 0.203 0.000 0.871 23 G HN 0.359 nan 8.290 nan 0.000 0.560 24 F N -3.794 116.213 119.950 0.096 0.000 2.807 24 F HA 0.785 5.247 4.527 -0.108 0.000 0.316 24 F C -1.414 174.491 175.800 0.176 0.000 1.162 24 F CA -2.279 55.835 58.000 0.191 0.000 0.910 24 F CB 0.587 39.679 39.000 0.154 0.000 1.314 24 F HN 0.614 nan 8.300 nan 0.000 0.454 25 F N 1.720 121.786 119.950 0.193 0.000 2.469 25 F HA 0.542 5.009 4.527 -0.100 0.000 0.332 25 F C -1.013 174.978 175.800 0.318 0.000 1.103 25 F CA -1.072 56.990 58.000 0.104 0.000 0.979 25 F CB 1.767 40.808 39.000 0.068 0.000 1.137 25 F HN 0.580 nan 8.300 nan 0.000 0.463 26 Y N 2.427 122.885 120.300 0.263 0.000 2.328 26 Y HA 0.518 5.018 4.550 -0.084 0.000 0.333 26 Y C -0.393 175.618 175.900 0.185 0.000 0.958 26 Y CA -1.112 57.152 58.100 0.275 0.000 1.167 26 Y CB 1.352 39.982 38.460 0.283 0.000 1.151 26 Y HN 0.580 nan 8.280 nan 0.000 0.470 27 T N 5.563 119.855 114.554 -0.437 0.000 3.009 27 T HA 0.300 4.589 4.350 -0.102 0.000 0.346 27 T C -2.208 172.201 174.700 -0.485 0.000 1.092 27 T CA -1.842 60.046 62.100 -0.352 0.000 1.080 27 T CB 1.412 70.224 68.868 -0.093 0.000 1.037 27 T HN 0.544 nan 8.240 nan 0.000 0.487 28 P HA -0.000 nan 4.420 nan 0.000 0.236 28 P C 0.346 177.576 177.300 -0.117 0.000 1.172 28 P CA 0.439 63.359 63.100 -0.299 0.000 0.759 28 P CB 0.440 32.075 31.700 -0.108 0.000 0.843 29 K N -0.432 119.903 120.400 -0.109 0.000 2.632 29 K HA 0.373 4.632 4.320 -0.102 0.000 0.267 29 K C -0.207 176.368 176.600 -0.041 0.000 1.028 29 K CA -0.180 56.077 56.287 -0.050 0.000 1.045 29 K CB 0.565 33.044 32.500 -0.035 0.000 1.400 29 K HN -0.144 nan 8.250 nan 0.000 0.522 30 T N 0.000 114.540 114.554 -0.023 0.000 3.816 30 T HA 0.000 4.289 4.350 -0.102 0.000 0.228 30 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 30 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658