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 1yjn_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.065 176.117 -0.087 0.000 1.063 12 I CA 0.000 61.258 61.300 -0.069 0.000 1.566 12 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 13 P HA -0.006 nan 4.420 nan 0.000 0.263 13 P C 0.875 178.055 177.300 -0.199 0.000 1.168 13 P CA 0.568 63.611 63.100 -0.094 0.000 0.759 13 P CB 0.800 32.424 31.700 -0.127 0.000 0.782 14 E N 2.312 122.495 120.200 -0.028 0.000 2.072 14 E HA -0.149 4.201 4.350 0.000 0.000 0.191 14 E C 1.781 178.363 176.600 -0.030 0.000 0.985 14 E CA 0.993 57.381 56.400 -0.021 0.000 0.801 14 E CB -0.292 29.441 29.700 0.055 0.000 0.750 14 E HN 0.715 nan 8.360 nan 0.000 0.452 15 W N 1.883 123.183 121.300 -0.000 0.000 2.350 15 W HA -0.135 4.525 4.660 -0.000 0.000 0.289 15 W C 1.251 177.770 176.519 -0.000 0.000 1.215 15 W CA 0.653 57.998 57.345 -0.000 0.000 1.236 15 W CB -0.641 28.819 29.460 -0.000 0.000 1.130 15 W HN -0.081 nan 8.180 nan 0.000 0.541 16 K N 0.692 120.415 120.400 -1.128 0.000 2.148 16 K HA -0.134 4.186 4.320 0.000 0.000 0.204 16 K C 2.344 178.691 176.600 -0.421 0.000 1.050 16 K CA 1.722 57.393 56.287 -1.026 0.000 0.942 16 K CB -0.182 31.646 32.500 -1.120 0.000 0.724 16 K HN 0.297 nan 8.250 nan 0.000 0.446 17 Q N 0.335 119.961 119.800 -0.288 0.000 2.137 17 Q HA -0.105 4.235 4.340 0.000 0.000 0.198 17 Q C 1.718 177.667 176.000 -0.085 0.000 0.960 17 Q CA 0.964 56.677 55.803 -0.151 0.000 0.847 17 Q CB 0.137 28.811 28.738 -0.107 0.000 0.915 17 Q HN 0.345 nan 8.270 nan 0.000 0.448 18 E N 0.799 120.969 120.200 -0.050 0.000 2.106 18 E HA -0.220 4.130 4.350 0.000 0.000 0.192 18 E C 1.815 178.424 176.600 0.014 0.000 0.984 18 E CA 1.019 57.423 56.400 0.007 0.000 0.806 18 E CB 0.122 29.858 29.700 0.059 0.000 0.750 18 E HN 0.240 nan 8.360 nan 0.000 0.458 19 E N 0.717 120.923 120.200 0.011 0.000 2.028 19 E HA -0.151 4.199 4.350 0.000 0.000 0.191 19 E C 2.045 178.641 176.600 -0.006 0.000 0.988 19 E CA 1.071 57.489 56.400 0.029 0.000 0.799 19 E CB -0.149 29.583 29.700 0.052 0.000 0.755 19 E HN -0.014 nan 8.360 nan 0.000 0.447 20 V N 1.995 121.882 119.914 -0.045 0.000 2.313 20 V HA -0.353 3.767 4.120 0.000 0.000 0.253 20 V C 1.821 177.901 176.094 -0.023 0.000 1.070 20 V CA 2.334 64.609 62.300 -0.042 0.000 1.057 20 V CB -0.705 31.079 31.823 -0.064 0.000 0.653 20 V HN 0.379 nan 8.190 nan 0.000 0.450 21 D N 0.183 120.572 120.400 -0.018 0.000 2.117 21 D HA -0.117 4.523 4.640 0.000 0.000 0.197 21 D C 2.260 178.561 176.300 0.000 0.000 0.987 21 D CA 1.651 55.646 54.000 -0.009 0.000 0.829 21 D CB -0.325 40.472 40.800 -0.006 0.000 0.961 21 D HN 0.490 nan 8.370 nan 0.000 0.460 22 A N 1.077 123.902 122.820 0.008 0.000 1.902 22 A HA -0.143 4.177 4.320 0.000 0.000 0.217 22 A C 2.396 179.987 177.584 0.011 0.000 1.181 22 A CA 0.962 53.008 52.037 0.015 0.000 0.623 22 A CB -0.697 18.319 19.000 0.026 0.000 0.818 22 A HN 0.178 nan 8.150 nan 0.000 0.443 23 I N -0.387 120.188 120.570 0.009 0.000 2.163 23 I HA -0.191 3.979 4.170 0.000 0.000 0.240 23 I C 2.176 178.294 176.117 0.002 0.000 1.081 23 I CA 1.181 62.485 61.300 0.006 0.000 1.353 23 I CB -0.583 37.419 38.000 0.003 0.000 1.054 23 I HN 0.108 nan 8.210 nan 0.000 0.407 24 V N 0.884 120.796 119.914 -0.003 0.000 2.828 24 V HA -0.262 3.858 4.120 0.000 0.000 0.260 24 V C 2.358 178.451 176.094 -0.002 0.000 1.101 24 V CA 1.743 64.040 62.300 -0.005 0.000 1.123 24 V CB -0.838 30.980 31.823 -0.009 0.000 0.704 24 V HN 0.478 nan 8.190 nan 0.000 0.493 25 E N -0.183 120.017 120.200 0.001 0.000 2.030 25 E HA -0.115 4.235 4.350 0.000 0.000 0.189 25 E C 2.322 178.924 176.600 0.004 0.000 0.974 25 E CA 0.837 57.239 56.400 0.003 0.000 0.807 25 E CB -0.074 29.629 29.700 0.005 0.000 0.771 25 E HN 0.495 nan 8.360 nan 0.000 0.451 26 M N 0.631 120.234 119.600 0.005 0.000 2.117 26 M HA -0.167 4.313 4.480 0.000 0.000 0.262 26 M C 2.348 178.651 176.300 0.004 0.000 1.065 26 M CA 1.256 56.559 55.300 0.006 0.000 1.114 26 M CB -0.324 32.280 32.600 0.008 0.000 1.361 26 M HN 0.216 nan 8.290 nan 0.000 0.408 27 I N 0.087 120.659 120.570 0.003 0.000 2.194 27 I HA -0.313 3.857 4.170 0.000 0.000 0.246 27 I C 2.224 178.342 176.117 0.001 0.000 1.093 27 I CA 1.532 62.833 61.300 0.002 0.000 1.355 27 I CB -0.494 37.506 38.000 -0.000 0.000 1.046 27 I HN 0.382 nan 8.210 nan 0.000 0.413 28 E N 0.348 120.549 120.200 0.001 0.000 2.150 28 E HA -0.112 4.238 4.350 0.000 0.000 0.193 28 E C 1.095 177.695 176.600 0.001 0.000 0.985 28 E CA 1.114 57.514 56.400 0.000 0.000 0.814 28 E CB 0.147 29.846 29.700 -0.000 0.000 0.752 28 E HN 0.555 nan 8.360 nan 0.000 0.466 64 N N 0.011 118.724 118.700 0.022 0.000 2.364 64 N HA -0.181 4.559 4.740 0.000 0.000 0.183 64 N C 1.270 176.783 175.510 0.006 0.000 1.022 64 N CA 1.756 54.814 53.050 0.013 0.000 0.883 64 N CB 0.050 38.544 38.487 0.012 0.000 0.965 64 N HN 0.624 nan 8.380 nan 0.000 0.438 65 T N -0.216 114.341 114.554 0.005 0.000 2.809 65 T HA 0.017 4.367 4.350 0.000 0.000 0.260 65 T C 1.872 176.561 174.700 -0.019 0.000 1.039 65 T CA 0.489 62.585 62.100 -0.007 0.000 1.141 65 T CB -0.487 68.376 68.868 -0.009 0.000 0.869 65 T HN 0.107 nan 8.240 nan 0.000 0.437 66 L N 0.417 121.628 121.223 -0.019 0.000 2.465 66 L HA 0.147 4.487 4.340 0.000 0.000 0.224 66 L C 2.458 179.317 176.870 -0.019 0.000 1.145 66 L CA 0.519 55.338 54.840 -0.033 0.000 0.834 66 L CB -0.599 41.440 42.059 -0.034 0.000 0.944 66 L HN 0.285 nan 8.230 nan 0.000 0.451 67 L N -0.697 120.522 121.223 -0.007 0.000 2.071 67 L HA -0.087 4.253 4.340 0.000 0.000 0.201 67 L C 2.424 179.289 176.870 -0.008 0.000 1.076 67 L CA 0.949 55.788 54.840 -0.003 0.000 0.755 67 L CB -0.559 41.502 42.059 0.003 0.000 0.915 67 L HN 0.190 nan 8.230 nan 0.000 0.445 68 E N 0.212 120.408 120.200 -0.007 0.000 2.114 68 E HA -0.309 4.041 4.350 0.000 0.000 0.199 68 E C 2.161 178.753 176.600 -0.014 0.000 1.008 68 E CA 1.411 57.806 56.400 -0.009 0.000 0.810 68 E CB -0.150 29.545 29.700 -0.008 0.000 0.739 68 E HN 0.212 nan 8.360 nan 0.000 0.456 69 R N 1.089 121.578 120.500 -0.019 0.000 2.088 69 R HA -0.146 4.194 4.340 0.000 0.000 0.232 69 R C 2.212 178.499 176.300 -0.023 0.000 1.136 69 R CA 1.933 58.017 56.100 -0.026 0.000 0.926 69 R CB -0.912 29.364 30.300 -0.039 0.000 0.837 69 R HN 0.172 nan 8.270 nan 0.000 0.429 70 A N 0.269 123.076 122.820 -0.021 0.000 1.986 70 A HA -0.149 4.171 4.320 0.000 0.000 0.220 70 A C 2.290 179.867 177.584 -0.012 0.000 1.171 70 A CA 1.801 53.828 52.037 -0.017 0.000 0.640 70 A CB -0.687 18.305 19.000 -0.012 0.000 0.811 70 A HN 0.380 nan 8.150 nan 0.000 0.451 71 L N -1.074 120.143 121.223 -0.010 0.000 2.095 71 L HA -0.100 4.240 4.340 0.000 0.000 0.204 71 L C 1.844 178.709 176.870 -0.008 0.000 1.080 71 L CA 1.081 55.917 54.840 -0.007 0.000 0.759 71 L CB -0.619 41.437 42.059 -0.005 0.000 0.914 71 L HN 0.271 nan 8.230 nan 0.000 0.439 72 D N 0.369 120.763 120.400 -0.010 0.000 2.417 72 D HA -0.101 4.539 4.640 0.000 0.000 0.225 72 D C 0.044 176.338 176.300 -0.011 0.000 0.983 72 D CA 0.862 54.855 54.000 -0.011 0.000 0.949 72 D CB 0.075 40.867 40.800 -0.013 0.000 0.879 72 D HN 0.418 nan 8.370 nan 0.000 0.520 73 D N 0.000 120.393 120.400 -0.011 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.993 54.000 -0.011 0.000 0.000 73 D CB 0.000 40.792 40.800 -0.013 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000