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 1w5k_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMRQIEDRLE EILSKLHHIC NELARIRRLL GER 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.001 0.000 0.921 1 R CB 0.000 30.301 30.300 0.001 0.000 0.687 2 M N 1.492 121.093 119.600 0.002 0.000 2.200 2 M HA 0.085 4.565 4.480 -0.000 0.000 0.265 2 M C 2.292 178.593 176.300 0.003 0.000 1.066 2 M CA 2.543 57.844 55.300 0.002 0.000 1.127 2 M CB -0.356 32.245 32.600 0.002 0.000 1.379 2 M HN 0.219 nan 8.290 nan 0.000 0.420 3 R N 0.059 120.561 120.500 0.003 0.000 2.115 3 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 3 R C 1.928 178.230 176.300 0.003 0.000 1.111 3 R CA 2.079 58.181 56.100 0.003 0.000 0.976 3 R CB -1.656 28.645 30.300 0.003 0.000 0.870 3 R HN 0.766 nan 8.270 nan 0.000 0.445 4 Q N -0.272 119.529 119.800 0.003 0.000 2.083 4 Q HA 0.080 4.420 4.340 -0.000 0.000 0.198 4 Q C 2.254 178.256 176.000 0.003 0.000 0.969 4 Q CA 1.465 57.270 55.803 0.003 0.000 0.838 4 Q CB -0.116 28.623 28.738 0.002 0.000 0.900 4 Q HN 0.615 nan 8.270 nan 0.000 0.436 5 I N 0.861 121.432 120.570 0.003 0.000 2.286 5 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 5 I C 1.930 178.050 176.117 0.004 0.000 1.115 5 I CA 1.214 62.515 61.300 0.003 0.000 1.392 5 I CB -0.141 37.860 38.000 0.002 0.000 1.065 5 I HN 0.221 nan 8.210 nan 0.000 0.418 6 E N 0.685 120.888 120.200 0.004 0.000 2.077 6 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 6 E C 1.695 178.299 176.600 0.007 0.000 0.989 6 E CA 1.389 57.793 56.400 0.006 0.000 0.800 6 E CB -0.038 29.666 29.700 0.006 0.000 0.746 6 E HN 0.436 nan 8.360 nan 0.000 0.452 7 D N -0.026 120.378 120.400 0.006 0.000 2.144 7 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 7 D C 1.967 178.272 176.300 0.008 0.000 0.978 7 D CA 0.784 54.788 54.000 0.007 0.000 0.833 7 D CB -0.073 40.731 40.800 0.006 0.000 0.961 7 D HN -0.071 nan 8.370 nan 0.000 0.470 8 R N 0.712 121.215 120.500 0.006 0.000 2.075 8 R HA 0.036 4.376 4.340 -0.000 0.000 0.232 8 R C 2.279 178.583 176.300 0.006 0.000 1.126 8 R CA 0.767 56.871 56.100 0.005 0.000 0.963 8 R CB -0.800 29.502 30.300 0.003 0.000 0.858 8 R HN 0.184 nan 8.270 nan 0.000 0.435 9 L N 0.143 121.370 121.223 0.006 0.000 2.083 9 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 9 L C 2.272 179.151 176.870 0.014 0.000 1.083 9 L CA 1.573 56.417 54.840 0.007 0.000 0.752 9 L CB -0.419 41.644 42.059 0.007 0.000 0.899 9 L HN 0.220 nan 8.230 nan 0.000 0.433 10 E N 0.637 120.848 120.200 0.017 0.000 2.106 10 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 10 E C 1.964 178.581 176.600 0.029 0.000 0.984 10 E CA 1.336 57.752 56.400 0.026 0.000 0.806 10 E CB 0.076 29.789 29.700 0.021 0.000 0.750 10 E HN 0.423 nan 8.360 nan 0.000 0.458 11 E N -0.246 119.965 120.200 0.019 0.000 2.106 11 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 11 E C 2.151 178.762 176.600 0.017 0.000 0.984 11 E CA 1.158 57.569 56.400 0.018 0.000 0.806 11 E CB -0.118 29.589 29.700 0.012 0.000 0.750 11 E HN 0.337 nan 8.360 nan 0.000 0.458 12 I N 0.874 121.450 120.570 0.010 0.000 2.179 12 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 12 I C 2.297 178.413 176.117 -0.002 0.000 1.088 12 I CA 0.969 62.270 61.300 0.001 0.000 1.357 12 I CB -0.160 37.837 38.000 -0.006 0.000 1.051 12 I HN 0.107 nan 8.210 nan 0.000 0.409 13 L N -0.188 121.042 121.223 0.012 0.000 2.012 13 L HA -0.285 4.054 4.340 -0.000 0.000 0.210 13 L C 2.776 179.706 176.870 0.099 0.000 1.073 13 L CA 1.663 56.520 54.840 0.028 0.000 0.748 13 L CB -0.578 41.529 42.059 0.081 0.000 0.891 13 L HN 0.278 nan 8.230 nan 0.000 0.431 14 S N -0.118 115.641 115.700 0.099 0.000 2.359 14 S HA -0.285 4.185 4.470 -0.000 0.000 0.223 14 S C 2.082 176.733 174.600 0.084 0.000 1.039 14 S CA 2.092 60.353 58.200 0.103 0.000 1.042 14 S CB -0.111 63.123 63.200 0.056 0.000 0.915 14 S HN 0.227 nan 8.310 nan 0.000 0.439 15 K N 0.954 121.379 120.400 0.041 0.000 2.103 15 K HA 0.170 4.490 4.320 -0.000 0.000 0.204 15 K C 2.039 178.644 176.600 0.008 0.000 1.052 15 K CA 1.204 57.505 56.287 0.023 0.000 0.945 15 K CB -0.698 31.807 32.500 0.009 0.000 0.722 15 K HN 0.464 nan 8.250 nan 0.000 0.443 16 L N 0.022 121.228 121.223 -0.028 0.000 2.046 16 L HA -0.201 4.138 4.340 -0.000 0.000 0.208 16 L C 2.411 179.223 176.870 -0.096 0.000 1.077 16 L CA 1.252 56.040 54.840 -0.087 0.000 0.747 16 L CB -0.529 41.438 42.059 -0.155 0.000 0.896 16 L HN 0.378 nan 8.230 nan 0.000 0.432 17 H N -1.219 117.851 119.070 -0.000 0.000 2.387 17 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 17 H C 2.518 177.846 175.328 -0.000 0.000 1.090 17 H CA 1.660 57.708 56.048 -0.000 0.000 1.332 17 H CB -0.284 29.478 29.762 -0.000 0.000 1.386 17 H HN 0.417 nan 8.280 nan 0.000 0.516 18 H N -0.130 119.009 119.070 0.115 0.000 2.353 18 H HA -0.041 4.515 4.556 -0.000 0.000 0.300 18 H C 2.752 178.104 175.328 0.039 0.000 1.090 18 H CA 0.964 57.050 56.048 0.063 0.000 1.327 18 H CB -0.490 29.298 29.762 0.043 0.000 1.383 18 H HN 0.307 nan 8.280 nan 0.000 0.508 19 I N -0.381 120.203 120.570 0.023 0.000 2.226 19 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 19 I C 2.681 178.804 176.117 0.010 0.000 1.100 19 I CA 1.166 62.471 61.300 0.008 0.000 1.374 19 I CB -0.419 37.577 38.000 -0.007 0.000 1.057 19 I HN 0.409 nan 8.210 nan 0.000 0.413 20 C N 0.869 120.177 119.300 0.013 0.000 2.413 20 C HA -0.166 4.294 4.460 -0.000 0.000 0.276 20 C C 2.626 177.635 174.990 0.031 0.000 1.248 20 C CA 1.021 60.051 59.018 0.021 0.000 1.742 20 C CB -1.435 26.328 27.740 0.039 0.000 2.017 20 C HN 0.562 nan 8.230 nan 0.000 0.481 21 N N 0.881 119.607 118.700 0.043 0.000 2.166 21 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 21 N C 1.780 177.303 175.510 0.021 0.000 1.019 21 N CA 1.305 54.375 53.050 0.034 0.000 0.856 21 N CB -0.556 37.953 38.487 0.037 0.000 0.993 21 N HN 0.563 nan 8.380 nan 0.000 0.426 22 E N 0.768 120.979 120.200 0.018 0.000 2.107 22 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 22 E C 2.357 178.963 176.600 0.009 0.000 0.982 22 E CA 0.294 56.701 56.400 0.012 0.000 0.809 22 E CB -0.433 29.273 29.700 0.010 0.000 0.756 22 E HN 0.406 nan 8.360 nan 0.000 0.459 23 L N 0.030 121.259 121.223 0.009 0.000 2.093 23 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 23 L C 2.765 179.640 176.870 0.007 0.000 1.085 23 L CA 1.121 55.965 54.840 0.006 0.000 0.755 23 L CB -0.555 41.506 42.059 0.004 0.000 0.904 23 L HN 0.281 nan 8.230 nan 0.000 0.435 24 A N 0.352 123.178 122.820 0.011 0.000 1.902 24 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 24 A C 2.408 179.998 177.584 0.009 0.000 1.181 24 A CA 1.852 53.896 52.037 0.011 0.000 0.623 24 A CB -0.556 18.453 19.000 0.015 0.000 0.818 24 A HN 0.368 nan 8.150 nan 0.000 0.443 25 R N -0.280 120.225 120.500 0.009 0.000 2.081 25 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 25 R C 1.887 178.190 176.300 0.005 0.000 1.131 25 R CA 1.763 57.868 56.100 0.007 0.000 0.960 25 R CB -0.424 29.880 30.300 0.007 0.000 0.856 25 R HN 0.527 nan 8.270 nan 0.000 0.436 26 I N 0.473 121.046 120.570 0.005 0.000 2.142 26 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 26 I C 2.619 178.738 176.117 0.003 0.000 1.078 26 I CA 1.298 62.601 61.300 0.004 0.000 1.343 26 I CB -0.317 37.685 38.000 0.003 0.000 1.046 26 I HN 0.181 nan 8.210 nan 0.000 0.405 27 R N 1.567 122.070 120.500 0.004 0.000 2.113 27 R HA -0.219 4.121 4.340 -0.000 0.000 0.244 27 R C 2.245 178.547 176.300 0.003 0.000 1.142 27 R CA 1.867 57.969 56.100 0.004 0.000 0.953 27 R CB -0.539 29.763 30.300 0.004 0.000 0.860 27 R HN 0.244 nan 8.270 nan 0.000 0.438 28 R N -0.183 120.319 120.500 0.004 0.000 2.073 28 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 28 R C 2.448 178.750 176.300 0.003 0.000 1.134 28 R CA 1.844 57.946 56.100 0.004 0.000 0.952 28 R CB -0.514 29.789 30.300 0.004 0.000 0.850 28 R HN 0.266 nan 8.270 nan 0.000 0.433 29 L N 0.681 121.905 121.223 0.003 0.000 2.046 29 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 29 L C 2.403 179.275 176.870 0.002 0.000 1.077 29 L CA 1.208 56.049 54.840 0.002 0.000 0.747 29 L CB -0.489 41.572 42.059 0.002 0.000 0.896 29 L HN 0.209 nan 8.230 nan 0.000 0.432 30 L N -0.359 120.865 121.223 0.002 0.000 2.083 30 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 30 L C 2.615 179.486 176.870 0.002 0.000 1.083 30 L CA 1.293 56.134 54.840 0.002 0.000 0.752 30 L CB -1.079 40.981 42.059 0.002 0.000 0.899 30 L HN 0.339 nan 8.230 nan 0.000 0.433 31 G N -0.733 108.068 108.800 0.002 0.000 2.471 31 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 31 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 31 G C 1.388 176.289 174.900 0.002 0.000 1.125 31 G CA 0.541 45.642 45.100 0.002 0.000 0.775 31 G HN 0.364 nan 8.290 nan 0.000 0.548 32 E N 0.040 120.241 120.200 0.002 0.000 2.489 32 E HA 0.175 4.525 4.350 -0.000 0.000 0.193 32 E C 1.419 178.020 176.600 0.001 0.000 1.057 32 E CA -0.174 56.227 56.400 0.001 0.000 0.866 32 E CB 0.166 29.867 29.700 0.002 0.000 0.916 32 E HN 0.545 nan 8.360 nan 0.000 0.500 33 R N 0.000 120.501 120.500 0.001 0.000 2.786 33 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 33 R CA 0.000 56.101 56.100 0.001 0.000 0.921 33 R CB 0.000 30.301 30.300 0.001 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535