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 3jsd_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCXSH 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 0.000 175.813 175.800 0.021 0.000 0.967 1 F CA 0.000 58.008 58.000 0.014 0.000 1.383 1 F CB 0.000 39.008 39.000 0.014 0.000 1.145 2 V N -0.844 119.087 119.914 0.029 0.000 2.800 2 V HA 0.259 4.374 4.120 -0.008 0.000 0.365 2 V C 1.402 177.473 176.094 -0.039 0.000 1.527 2 V CA 0.022 62.318 62.300 -0.007 0.000 1.623 2 V CB -0.599 31.210 31.823 -0.024 0.000 1.407 2 V HN 0.290 nan 8.190 nan 0.000 0.527 3 N N 1.605 120.204 118.700 -0.168 0.000 2.013 3 N HA -0.264 4.471 4.740 -0.008 0.000 0.195 3 N C 1.679 177.163 175.510 -0.043 0.000 1.051 3 N CA 2.250 55.204 53.050 -0.160 0.000 0.851 3 N CB -0.250 38.031 38.487 -0.343 0.000 1.044 3 N HN 0.738 nan 8.380 nan 0.000 0.422 4 Q N 0.032 119.808 119.800 -0.040 0.000 2.197 4 Q HA -0.254 4.081 4.340 -0.008 0.000 0.211 4 Q C 2.122 178.161 176.000 0.064 0.000 0.993 4 Q CA 1.559 57.371 55.803 0.016 0.000 0.883 4 Q CB -0.154 28.600 28.738 0.026 0.000 0.916 4 Q HN 0.498 nan 8.270 nan 0.000 0.418 5 H N 0.064 119.132 119.070 -0.004 0.000 2.357 5 H HA -0.089 4.460 4.556 -0.012 0.000 0.301 5 H C 1.908 177.232 175.328 -0.007 0.000 1.082 5 H CA 1.520 57.574 56.048 0.008 0.000 1.342 5 H CB -0.053 29.713 29.762 0.007 0.000 1.389 5 H HN 0.301 nan 8.280 nan 0.000 0.511 6 L N 0.195 121.529 121.223 0.185 0.000 2.093 6 L HA -0.095 4.240 4.340 -0.008 0.000 0.208 6 L C 2.209 179.118 176.870 0.066 0.000 1.085 6 L CA 0.365 55.279 54.840 0.122 0.000 0.755 6 L CB -0.336 41.792 42.059 0.115 0.000 0.904 6 L HN 0.264 nan 8.230 nan 0.000 0.435 10 H N 1.458 120.469 119.070 -0.099 0.000 2.470 10 H HA 0.273 4.821 4.556 -0.013 0.000 0.289 10 H C 1.953 177.220 175.328 -0.101 0.000 1.033 10 H CA 0.838 56.839 56.048 -0.078 0.000 1.331 10 H CB 0.006 29.734 29.762 -0.055 0.000 1.414 10 H HN 0.267 nan 8.280 nan 0.000 0.545 11 L N 0.682 121.879 121.223 -0.043 0.000 2.005 11 L HA -0.144 4.192 4.340 -0.008 0.000 0.207 11 L C 2.777 179.525 176.870 -0.203 0.000 1.072 11 L CA 1.179 55.952 54.840 -0.112 0.000 0.744 11 L CB -0.345 41.634 42.059 -0.132 0.000 0.895 11 L HN 0.146 nan 8.230 nan 0.000 0.433 12 V N -2.763 116.984 119.914 -0.279 0.000 2.490 12 V HA -0.275 3.840 4.120 -0.008 0.000 0.250 12 V C 2.165 178.198 176.094 -0.102 0.000 1.061 12 V CA 1.981 64.125 62.300 -0.261 0.000 1.064 12 V CB -0.733 30.957 31.823 -0.222 0.000 0.670 12 V HN 0.535 nan 8.190 nan 0.000 0.461 13 E N 0.998 121.161 120.200 -0.062 0.000 2.031 13 E HA -0.184 4.162 4.350 -0.008 0.000 0.193 13 E C 2.274 178.919 176.600 0.074 0.000 0.994 13 E CA 1.553 57.978 56.400 0.042 0.000 0.800 13 E CB -0.397 29.320 29.700 0.027 0.000 0.752 13 E HN 0.696 nan 8.360 nan 0.000 0.447 14 A N 1.014 123.829 122.820 -0.009 0.000 1.902 14 A HA -0.161 4.154 4.320 -0.008 0.000 0.217 14 A C 2.216 179.732 177.584 -0.113 0.000 1.181 14 A CA 1.167 53.180 52.037 -0.040 0.000 0.623 14 A CB -0.713 18.258 19.000 -0.049 0.000 0.818 14 A HN 0.311 nan 8.150 nan 0.000 0.443 15 L N -1.848 119.230 121.223 -0.242 0.000 2.079 15 L HA -0.217 4.118 4.340 -0.008 0.000 0.210 15 L C 2.605 179.290 176.870 -0.309 0.000 1.081 15 L CA 1.814 56.378 54.840 -0.460 0.000 0.752 15 L CB -0.634 40.777 42.059 -1.080 0.000 0.896 15 L HN 0.662 nan 8.230 nan 0.000 0.433 16 Y N 0.679 120.863 120.300 -0.194 0.000 2.181 16 Y HA -0.210 4.337 4.550 -0.005 0.000 0.288 16 Y C 2.219 178.141 175.900 0.036 0.000 1.146 16 Y CA 1.454 59.595 58.100 0.069 0.000 1.164 16 Y CB -0.227 38.301 38.460 0.113 0.000 0.982 16 Y HN -0.002 nan 8.280 nan 0.000 0.515 17 L N -1.066 119.962 121.223 -0.325 0.000 2.109 17 L HA -0.148 4.187 4.340 -0.008 0.000 0.207 17 L C 2.321 179.049 176.870 -0.238 0.000 1.086 17 L CA 0.900 55.520 54.840 -0.367 0.000 0.760 17 L CB -0.672 41.308 42.059 -0.132 0.000 0.910 17 L HN 0.126 nan 8.230 nan 0.000 0.437 18 V N -1.046 118.773 119.914 -0.159 0.000 2.379 18 V HA -0.243 3.872 4.120 -0.008 0.000 0.245 18 V C 2.456 178.501 176.094 -0.081 0.000 1.044 18 V CA 1.616 63.851 62.300 -0.107 0.000 1.036 18 V CB -0.259 31.509 31.823 -0.091 0.000 0.664 18 V HN 0.535 nan 8.190 nan 0.000 0.453 19 C N -0.412 118.851 119.300 -0.062 0.000 2.467 19 C HA 0.385 4.840 4.460 -0.008 0.000 0.279 19 C C 1.997 176.990 174.990 0.006 0.000 1.347 19 C CA 0.168 59.199 59.018 0.021 0.000 1.748 19 C CB -1.264 26.568 27.740 0.153 0.000 1.977 19 C HN 0.819 nan 8.230 nan 0.000 0.501 20 G N 1.252 110.009 108.800 -0.072 0.000 2.596 20 G HA2 -0.335 3.620 3.960 -0.008 0.000 0.295 20 G HA3 -0.335 3.620 3.960 -0.008 0.000 0.295 20 G C 0.400 175.306 174.900 0.009 0.000 1.240 20 G CA 0.866 45.911 45.100 -0.092 0.000 0.985 20 G HN 0.402 nan 8.290 nan 0.000 0.555 21 E N 0.906 121.113 120.200 0.012 0.000 2.463 21 E HA 0.021 4.366 4.350 -0.008 0.000 0.201 21 E C 2.553 179.184 176.600 0.051 0.000 1.045 21 E CA 1.176 57.597 56.400 0.036 0.000 0.872 21 E CB -0.146 29.567 29.700 0.023 0.000 0.797 21 E HN 0.568 nan 8.360 nan 0.000 0.538 22 R N -0.215 120.322 120.500 0.062 0.000 2.153 22 R HA 0.180 4.515 4.340 -0.008 0.000 0.218 22 R C 1.137 177.510 176.300 0.123 0.000 1.072 22 R CA 0.585 56.733 56.100 0.081 0.000 0.990 22 R CB -0.165 30.180 30.300 0.077 0.000 0.889 22 R HN 0.204 nan 8.270 nan 0.000 0.452 23 G N 0.830 109.726 108.800 0.159 0.000 2.750 23 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.228 23 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.228 23 G C -0.324 174.785 174.900 0.350 0.000 1.367 23 G CA -0.059 45.154 45.100 0.187 0.000 0.871 23 G HN 0.365 nan 8.290 nan 0.000 0.560 24 F N -3.896 116.140 119.950 0.142 0.000 2.858 24 F HA 0.784 5.302 4.527 -0.015 0.000 0.319 24 F C -1.580 174.369 175.800 0.248 0.000 1.166 24 F CA -2.139 56.000 58.000 0.232 0.000 0.899 24 F CB 0.684 39.785 39.000 0.168 0.000 1.332 24 F HN 0.652 nan 8.300 nan 0.000 0.461 25 F N 1.874 121.983 119.950 0.264 0.000 2.507 25 F HA 0.492 5.015 4.527 -0.006 0.000 0.325 25 F C -1.070 174.977 175.800 0.412 0.000 1.116 25 F CA -1.090 57.006 58.000 0.160 0.000 0.930 25 F CB 1.703 40.759 39.000 0.094 0.000 1.146 25 F HN 0.571 nan 8.300 nan 0.000 0.447 26 Y N 2.352 122.846 120.300 0.323 0.000 2.331 26 Y HA 0.586 5.141 4.550 0.007 0.000 0.338 26 Y C -0.661 175.347 175.900 0.180 0.000 0.976 26 Y CA -1.019 57.263 58.100 0.302 0.000 1.137 26 Y CB 1.320 39.963 38.460 0.305 0.000 1.172 26 Y HN 0.522 nan 8.280 nan 0.000 0.478 27 T N 9.348 123.690 114.554 -0.354 0.000 3.038 27 T HA 0.206 4.552 4.350 -0.008 0.000 0.344 27 T C -1.679 172.738 174.700 -0.472 0.000 1.054 27 T CA -0.872 61.009 62.100 -0.364 0.000 1.092 27 T CB 1.238 70.055 68.868 -0.084 0.000 1.031 27 T HN 0.539 nan 8.240 nan 0.000 0.482 28 P HA -0.132 nan 4.420 nan 0.000 0.211 28 P C 0.373 177.592 177.300 -0.134 0.000 1.181 28 P CA 1.091 63.986 63.100 -0.341 0.000 0.929 28 P CB 0.411 31.974 31.700 -0.228 0.000 0.789 29 K N -0.039 120.299 120.400 -0.104 0.000 2.143 29 K HA 0.271 4.586 4.320 -0.008 0.000 0.272 29 K C 0.070 176.642 176.600 -0.046 0.000 1.001 29 K CA -0.397 55.860 56.287 -0.050 0.000 0.915 29 K CB 0.938 33.419 32.500 -0.030 0.000 1.047 29 K HN -0.079 nan 8.250 nan 0.000 0.458 30 T N 0.000 114.538 114.554 -0.027 0.000 3.816 30 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 30 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 30 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658