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 2wfv_1_B DATA FIRST_RESID 1 DATA SEQUENCE NSLRACGPAL MDMLRVACPN GFN 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.505 175.510 -0.009 0.000 1.280 1 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 1 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 2 S N 0.006 115.701 115.700 -0.010 0.000 2.618 2 S HA 0.836 5.327 4.470 0.036 0.000 0.277 2 S C -0.896 173.696 174.600 -0.013 0.000 1.138 2 S CA -0.762 57.431 58.200 -0.011 0.000 0.844 2 S CB 2.122 65.316 63.200 -0.010 0.000 1.127 2 S HN 0.276 nan 8.310 nan 0.000 0.474 3 L N -0.992 120.221 121.223 -0.016 0.000 2.350 3 L HA 0.930 5.292 4.340 0.036 0.000 0.260 3 L C -0.612 176.246 176.870 -0.020 0.000 1.015 3 L CA -0.934 53.895 54.840 -0.019 0.000 0.821 3 L CB 1.843 43.889 42.059 -0.023 0.000 1.370 3 L HN 0.965 nan 8.230 nan 0.000 0.416 4 R N 1.459 121.947 120.500 -0.020 0.000 2.533 4 R HA 0.910 5.272 4.340 0.036 0.000 0.288 4 R C -1.860 174.427 176.300 -0.022 0.000 1.039 4 R CA -0.151 55.937 56.100 -0.020 0.000 0.909 4 R CB 2.041 32.331 30.300 -0.015 0.000 1.195 4 R HN 1.198 nan 8.270 nan 0.000 0.438 5 A N 3.104 125.908 122.820 -0.026 0.000 2.517 5 A HA 0.667 5.008 4.320 0.036 0.000 0.297 5 A C -1.342 176.225 177.584 -0.028 0.000 1.050 5 A CA -0.638 51.382 52.037 -0.028 0.000 0.694 5 A CB 1.239 20.216 19.000 -0.038 0.000 1.277 5 A HN 0.746 nan 8.150 nan 0.000 0.400 6 C N 0.623 119.910 119.300 -0.021 0.000 2.779 6 C HA 0.966 5.448 4.460 0.036 0.000 0.314 6 C C 1.322 176.304 174.990 -0.013 0.000 1.231 6 C CA 0.559 59.567 59.018 -0.016 0.000 1.652 6 C CB 1.063 28.797 27.740 -0.011 0.000 2.198 6 C HN 2.479 nan 8.230 nan 0.000 0.483 7 G N 2.829 111.625 108.800 -0.007 0.000 2.582 7 G HA2 -0.208 3.774 3.960 0.036 0.000 0.288 7 G HA3 -0.208 3.774 3.960 0.036 0.000 0.288 7 G C -1.855 173.045 174.900 0.001 0.000 1.247 7 G CA 0.468 45.568 45.100 0.001 0.000 0.972 7 G HN 0.504 nan 8.290 nan 0.000 0.557 8 P HA 0.055 nan 4.420 nan 0.000 0.218 8 P C 2.181 179.483 177.300 0.002 0.000 1.148 8 P CA 2.943 66.051 63.100 0.013 0.000 0.822 8 P CB -0.334 31.375 31.700 0.014 0.000 0.784 9 A N -0.474 122.342 122.820 -0.007 0.000 1.908 9 A HA -0.189 4.152 4.320 0.036 0.000 0.218 9 A C 2.129 179.691 177.584 -0.035 0.000 1.181 9 A CA 1.544 53.572 52.037 -0.016 0.000 0.627 9 A CB -1.615 17.376 19.000 -0.015 0.000 0.818 9 A HN 0.182 nan 8.150 nan 0.000 0.445 10 L N -0.903 120.293 121.223 -0.044 0.000 2.056 10 L HA -0.113 4.249 4.340 0.036 0.000 0.207 10 L C 2.357 179.151 176.870 -0.128 0.000 1.078 10 L CA 1.841 56.634 54.840 -0.079 0.000 0.749 10 L CB -0.457 41.561 42.059 -0.069 0.000 0.901 10 L HN 0.299 nan 8.230 nan 0.000 0.433 11 M N -0.808 118.746 119.600 -0.077 0.000 2.117 11 M HA -0.185 4.317 4.480 0.036 0.000 0.262 11 M C 1.917 178.189 176.300 -0.046 0.000 1.065 11 M CA 1.456 56.720 55.300 -0.061 0.000 1.114 11 M CB -1.323 31.324 32.600 0.078 0.000 1.361 11 M HN 0.274 nan 8.290 nan 0.000 0.408 12 D N -0.135 120.256 120.400 -0.015 0.000 2.144 12 D HA -0.129 4.533 4.640 0.036 0.000 0.199 12 D C 2.058 178.339 176.300 -0.033 0.000 0.984 12 D CA 1.027 55.029 54.000 0.003 0.000 0.834 12 D CB -0.075 40.728 40.800 0.005 0.000 0.955 12 D HN 0.210 nan 8.370 nan 0.000 0.465 13 M N 0.246 119.802 119.600 -0.074 0.000 2.132 13 M HA -0.048 4.453 4.480 0.036 0.000 0.263 13 M C 2.308 178.525 176.300 -0.137 0.000 1.065 13 M CA 0.752 56.000 55.300 -0.085 0.000 1.122 13 M CB -0.637 31.916 32.600 -0.079 0.000 1.365 13 M HN 0.035 nan 8.290 nan 0.000 0.411 14 L N -0.993 120.061 121.223 -0.283 0.000 2.083 14 L HA -0.233 4.129 4.340 0.036 0.000 0.209 14 L C 2.600 179.331 176.870 -0.231 0.000 1.083 14 L CA 1.163 55.718 54.840 -0.474 0.000 0.752 14 L CB -0.592 40.758 42.059 -1.182 0.000 0.899 14 L HN 0.291 nan 8.230 nan 0.000 0.433 15 R N 0.118 120.594 120.500 -0.039 0.000 2.081 15 R HA -0.158 4.204 4.340 0.036 0.000 0.235 15 R C 2.169 178.539 176.300 0.117 0.000 1.131 15 R CA 1.925 58.169 56.100 0.240 0.000 0.960 15 R CB -0.121 30.321 30.300 0.238 0.000 0.856 15 R HN 0.398 nan 8.270 nan 0.000 0.436 16 V N -2.727 117.212 119.914 0.042 0.000 2.788 16 V HA 0.222 4.364 4.120 0.036 0.000 0.251 16 V C 2.001 178.105 176.094 0.018 0.000 1.068 16 V CA 1.237 63.554 62.300 0.029 0.000 1.090 16 V CB -0.158 31.673 31.823 0.014 0.000 0.710 16 V HN 0.302 nan 8.190 nan 0.000 0.467 17 A N -0.835 121.983 122.820 -0.004 0.000 2.072 17 A HA 0.138 4.479 4.320 0.036 0.000 0.216 17 A C 1.279 178.870 177.584 0.012 0.000 1.156 17 A CA 0.990 53.021 52.037 -0.010 0.000 0.701 17 A CB -0.706 18.269 19.000 -0.042 0.000 0.816 17 A HN 0.649 nan 8.150 nan 0.000 0.458 18 C N 1.194 120.520 119.300 0.044 0.000 2.251 18 C HA 0.422 4.904 4.460 0.036 0.000 0.323 18 C C -0.717 174.325 174.990 0.086 0.000 1.241 18 C CA -0.973 58.093 59.018 0.081 0.000 1.601 18 C CB 0.878 28.715 27.740 0.162 0.000 2.251 18 C HN 0.483 nan 8.230 nan 0.000 0.488 19 P HA -0.104 nan 4.420 nan 0.000 0.217 19 P C 0.208 177.535 177.300 0.046 0.000 1.150 19 P CA 1.632 64.758 63.100 0.044 0.000 0.832 19 P CB 0.114 31.831 31.700 0.030 0.000 0.787 20 N N -0.622 118.109 118.700 0.050 0.000 2.598 20 N HA 0.416 5.177 4.740 0.036 0.000 0.309 20 N C 0.604 176.141 175.510 0.045 0.000 1.645 20 N CA -0.020 53.051 53.050 0.036 0.000 0.936 20 N CB 0.235 38.734 38.487 0.020 0.000 1.323 20 N HN 0.221 nan 8.380 nan 0.000 0.497 21 G N 0.626 109.483 108.800 0.094 0.000 2.693 21 G HA2 -0.169 3.813 3.960 0.036 0.000 0.226 21 G HA3 -0.169 3.813 3.960 0.036 0.000 0.226 21 G C -0.236 174.805 174.900 0.236 0.000 1.354 21 G CA 0.016 45.174 45.100 0.097 0.000 0.873 21 G HN 0.704 nan 8.290 nan 0.000 0.562 22 F N -1.333 118.617 119.950 -0.000 0.000 2.988 22 F HA 0.394 4.921 4.527 -0.000 0.000 0.333 22 F C 0.548 176.348 175.800 -0.000 0.000 1.243 22 F CA -0.547 57.453 58.000 -0.000 0.000 1.041 22 F CB -1.078 37.922 39.000 -0.000 0.000 1.354 22 F HN 0.639 nan 8.300 nan 0.000 0.505 23 N N 0.000 118.553 118.700 -0.245 0.000 1.763 23 N HA 0.000 4.761 4.740 0.036 0.000 0.220 23 N CA 0.000 52.944 53.050 -0.177 0.000 0.885 23 N CB 0.000 38.423 38.487 -0.107 0.000 1.341 23 N HN 0.000 nan 8.380 nan 0.000 0.667