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 1jdh_1_B DATA FIRST_RESID 12 DATA SEQUENCE LGANDELISF KDEGEQEEKS SENSSAERDL ADVKSSLV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.871 176.870 0.001 0.000 1.165 12 L CA 0.000 54.840 54.840 0.001 0.000 0.813 12 L CB 0.000 42.059 42.059 0.001 0.000 0.961 13 G N 0.417 109.217 108.800 0.001 0.000 2.408 13 G HA2 0.677 4.638 3.960 0.000 0.000 0.682 13 G HA3 0.677 4.638 3.960 0.000 0.000 0.682 13 G C 0.144 175.044 174.900 0.000 0.000 1.303 13 G CA 0.234 45.334 45.100 0.001 0.000 0.966 13 G HN 2.991 nan 8.290 nan 0.000 0.560 14 A N -0.325 122.495 122.820 0.000 0.000 2.448 14 A HA 0.569 4.890 4.320 0.000 0.000 0.239 14 A C 0.686 178.269 177.584 -0.001 0.000 1.080 14 A CA 0.701 52.738 52.037 -0.001 0.000 0.779 14 A CB -0.012 18.987 19.000 -0.001 0.000 1.026 14 A HN 0.921 nan 8.150 nan 0.000 0.499 15 N N 0.651 119.350 118.700 -0.002 0.000 2.499 15 N HA 0.306 5.046 4.740 0.000 0.000 0.281 15 N C -1.072 174.437 175.510 -0.002 0.000 1.098 15 N CA -0.496 52.553 53.050 -0.002 0.000 0.979 15 N CB 0.668 39.153 38.487 -0.003 0.000 1.121 15 N HN 0.585 nan 8.380 nan 0.000 0.466 16 D N 1.793 122.193 120.400 -0.000 0.000 2.362 16 D HA 0.209 4.849 4.640 0.000 0.000 0.242 16 D C -0.158 176.141 176.300 -0.003 0.000 1.132 16 D CA 0.474 54.475 54.000 0.001 0.000 0.907 16 D CB 0.772 41.575 40.800 0.004 0.000 1.195 16 D HN 0.431 nan 8.370 nan 0.000 0.429 17 E N 0.148 120.345 120.200 -0.004 0.000 2.366 17 E HA 0.372 4.723 4.350 0.000 0.000 0.278 17 E C -0.636 175.956 176.600 -0.014 0.000 0.923 17 E CA -0.715 55.678 56.400 -0.012 0.000 0.761 17 E CB 2.019 31.708 29.700 -0.019 0.000 1.231 17 E HN 0.182 nan 8.360 nan 0.000 0.443 18 L N 2.275 123.485 121.223 -0.021 0.000 2.439 18 L HA 0.493 4.834 4.340 0.000 0.000 0.261 18 L C -0.125 176.699 176.870 -0.077 0.000 1.153 18 L CA -0.467 54.357 54.840 -0.026 0.000 0.808 18 L CB 0.548 42.597 42.059 -0.017 0.000 1.126 18 L HN 0.362 nan 8.230 nan 0.000 0.460 19 I N 0.683 121.178 120.570 -0.126 0.000 2.474 19 I HA 0.238 4.408 4.170 0.000 0.000 0.294 19 I C -0.071 175.760 176.117 -0.476 0.000 1.005 19 I CA -0.371 60.740 61.300 -0.316 0.000 1.113 19 I CB 2.138 39.887 38.000 -0.418 0.000 1.289 19 I HN 0.608 nan 8.210 nan 0.000 0.436 20 S N 4.610 120.032 115.700 -0.463 0.000 2.508 20 S HA 0.529 5.000 4.470 0.000 0.000 0.284 20 S C -0.464 173.804 174.600 -0.554 0.000 1.192 20 S CA -0.452 57.535 58.200 -0.355 0.000 1.070 20 S CB 0.806 63.909 63.200 -0.163 0.000 1.004 20 S HN 0.473 nan 8.310 nan 0.000 0.493 21 F N 0.985 120.935 119.950 -0.000 0.000 2.855 21 F HA 0.391 4.918 4.527 -0.000 0.000 0.317 21 F C 2.005 177.805 175.800 -0.000 0.000 1.169 21 F CA -0.479 57.521 58.000 -0.000 0.000 1.299 21 F CB -0.332 38.668 39.000 -0.000 0.000 0.962 21 F HN 0.768 nan 8.300 nan 0.000 0.506 22 K N 0.141 120.590 120.400 0.081 0.000 1.991 22 K HA -0.189 4.131 4.320 0.000 0.000 0.212 22 K C 1.603 178.238 176.600 0.058 0.000 1.049 22 K CA 2.395 58.717 56.287 0.058 0.000 0.932 22 K CB -0.947 31.564 32.500 0.018 0.000 0.717 22 K HN 0.223 nan 8.250 nan 0.000 0.441 23 D N 0.247 120.673 120.400 0.044 0.000 2.117 23 D HA -0.126 4.514 4.640 0.000 0.000 0.197 23 D C 2.038 178.374 176.300 0.060 0.000 0.987 23 D CA 1.571 55.595 54.000 0.040 0.000 0.829 23 D CB -0.252 40.564 40.800 0.026 0.000 0.961 23 D HN 0.604 nan 8.370 nan 0.000 0.460 24 E N 0.414 120.673 120.200 0.099 0.000 2.097 24 E HA -0.118 4.232 4.350 0.000 0.000 0.196 24 E C 2.165 178.809 176.600 0.073 0.000 1.000 24 E CA 1.364 57.827 56.400 0.106 0.000 0.804 24 E CB -0.565 29.248 29.700 0.188 0.000 0.740 24 E HN 0.345 nan 8.360 nan 0.000 0.454 25 G N 0.170 109.019 108.800 0.082 0.000 2.430 25 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 25 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 25 G C 1.099 176.020 174.900 0.035 0.000 1.146 25 G CA 0.255 45.386 45.100 0.051 0.000 0.793 25 G HN 0.207 nan 8.290 nan 0.000 0.537 26 E N -0.167 120.055 120.200 0.037 0.000 2.502 26 E HA 0.001 4.351 4.350 0.000 0.000 0.194 26 E C 2.207 178.820 176.600 0.021 0.000 1.062 26 E CA 0.008 56.423 56.400 0.025 0.000 0.867 26 E CB 0.179 29.893 29.700 0.023 0.000 0.888 26 E HN 0.332 nan 8.360 nan 0.000 0.510 27 Q N 1.901 121.715 119.800 0.024 0.000 2.002 27 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 27 Q C 1.900 177.908 176.000 0.013 0.000 0.988 27 Q CA 1.984 57.799 55.803 0.019 0.000 0.843 27 Q CB -0.111 28.640 28.738 0.022 0.000 0.908 27 Q HN 0.324 nan 8.270 nan 0.000 0.420 28 E N 0.045 120.252 120.200 0.012 0.000 2.021 28 E HA -0.267 4.084 4.350 0.000 0.000 0.200 28 E C 1.733 178.337 176.600 0.007 0.000 1.015 28 E CA 1.658 58.062 56.400 0.008 0.000 0.824 28 E CB -0.214 29.490 29.700 0.006 0.000 0.762 28 E HN 0.529 nan 8.360 nan 0.000 0.454 29 E N -0.191 120.014 120.200 0.008 0.000 2.396 29 E HA -0.190 4.160 4.350 0.000 0.000 0.200 29 E C 1.892 178.496 176.600 0.007 0.000 1.023 29 E CA 0.890 57.294 56.400 0.007 0.000 0.857 29 E CB 0.090 29.795 29.700 0.007 0.000 0.775 29 E HN 0.248 nan 8.360 nan 0.000 0.525 30 K N -0.408 119.996 120.400 0.008 0.000 2.262 30 K HA 0.021 4.341 4.320 0.000 0.000 0.200 30 K C 2.390 178.994 176.600 0.006 0.000 1.058 30 K CA 1.007 57.298 56.287 0.007 0.000 0.974 30 K CB 0.299 32.804 32.500 0.008 0.000 0.910 30 K HN 0.023 nan 8.250 nan 0.000 0.484 31 S N 0.586 116.290 115.700 0.007 0.000 2.427 31 S HA 0.002 4.472 4.470 0.000 0.000 0.224 31 S C 1.091 175.694 174.600 0.005 0.000 1.047 31 S CA -0.071 58.133 58.200 0.006 0.000 0.953 31 S CB -0.093 63.111 63.200 0.007 0.000 0.824 31 S HN 0.150 nan 8.310 nan 0.000 0.502 32 S N 0.956 116.659 115.700 0.005 0.000 2.549 32 S HA 0.645 5.116 4.470 0.000 0.000 0.297 32 S C -0.650 173.952 174.600 0.003 0.000 1.115 32 S CA -0.707 57.496 58.200 0.003 0.000 1.059 32 S CB 1.617 64.819 63.200 0.003 0.000 1.046 32 S HN 0.305 nan 8.310 nan 0.000 0.506 33 E N 1.249 121.450 120.200 0.002 0.000 2.392 33 E HA 0.237 4.587 4.350 0.000 0.000 0.259 33 E C -0.141 176.460 176.600 0.002 0.000 1.108 33 E CA -0.282 56.119 56.400 0.002 0.000 0.916 33 E CB 0.471 30.172 29.700 0.002 0.000 0.989 33 E HN 0.659 nan 8.360 nan 0.000 0.432 34 N N 1.195 119.896 118.700 0.001 0.000 2.518 34 N HA 0.035 4.775 4.740 0.000 0.000 0.266 34 N C -0.869 174.641 175.510 0.000 0.000 1.196 34 N CA 0.130 53.180 53.050 0.001 0.000 0.947 34 N CB 0.751 39.239 38.487 0.001 0.000 1.098 34 N HN 0.356 nan 8.380 nan 0.000 0.450 35 S N 1.529 117.229 115.700 -0.000 0.000 2.603 35 S HA 0.291 4.761 4.470 0.000 0.000 0.268 35 S C -0.169 174.430 174.600 -0.001 0.000 1.317 35 S CA -0.593 57.607 58.200 -0.001 0.000 1.012 35 S CB 0.248 63.447 63.200 -0.001 0.000 0.926 35 S HN 0.581 nan 8.310 nan 0.000 0.539 36 S N 1.588 117.287 115.700 -0.001 0.000 2.475 36 S HA 0.668 5.139 4.470 0.000 0.000 0.298 36 S C 0.155 174.755 174.600 -0.001 0.000 1.119 36 S CA -0.306 57.893 58.200 -0.001 0.000 1.085 36 S CB 1.183 64.382 63.200 -0.001 0.000 1.028 36 S HN 0.955 nan 8.310 nan 0.000 0.489 37 A N 3.542 126.361 122.820 -0.001 0.000 2.535 37 A HA 0.331 4.651 4.320 0.000 0.000 0.273 37 A C 1.310 178.893 177.584 -0.001 0.000 1.267 37 A CA 0.009 52.045 52.037 -0.002 0.000 0.940 37 A CB -0.328 18.671 19.000 -0.002 0.000 1.101 37 A HN 0.857 nan 8.150 nan 0.000 0.521 38 E N 1.104 121.303 120.200 -0.001 0.000 2.085 38 E HA -0.202 4.148 4.350 0.000 0.000 0.194 38 E C 2.282 178.881 176.600 -0.001 0.000 0.994 38 E CA 2.227 58.626 56.400 -0.001 0.000 0.801 38 E CB -0.368 29.332 29.700 -0.001 0.000 0.743 38 E HN 0.558 nan 8.360 nan 0.000 0.453 39 R N 1.206 121.705 120.500 -0.001 0.000 2.103 39 R HA -0.177 4.163 4.340 0.000 0.000 0.242 39 R C 2.127 178.426 176.300 -0.001 0.000 1.142 39 R CA 2.092 58.191 56.100 -0.001 0.000 0.960 39 R CB -1.654 28.645 30.300 -0.001 0.000 0.858 39 R HN 0.374 nan 8.270 nan 0.000 0.439 40 D N -0.238 120.161 120.400 -0.002 0.000 2.162 40 D HA -0.023 4.618 4.640 0.000 0.000 0.203 40 D C 1.468 177.767 176.300 -0.002 0.000 0.967 40 D CA 1.040 55.039 54.000 -0.002 0.000 0.840 40 D CB 0.251 41.050 40.800 -0.002 0.000 0.972 40 D HN 0.263 nan 8.370 nan 0.000 0.482 41 L N 0.701 121.923 121.223 -0.001 0.000 2.477 41 L HA 0.161 4.502 4.340 0.000 0.000 0.220 41 L C 2.256 179.125 176.870 -0.001 0.000 1.106 41 L CA 0.281 55.120 54.840 -0.001 0.000 0.851 41 L CB -0.786 41.272 42.059 -0.001 0.000 0.994 41 L HN -0.140 nan 8.230 nan 0.000 0.462 42 A N -0.068 122.751 122.820 -0.001 0.000 1.873 42 A HA -0.256 4.064 4.320 0.000 0.000 0.218 42 A C 2.030 179.613 177.584 -0.001 0.000 1.193 42 A CA 2.257 54.293 52.037 -0.001 0.000 0.629 42 A CB -0.599 18.401 19.000 -0.001 0.000 0.826 42 A HN 0.385 nan 8.150 nan 0.000 0.447 43 D N -0.494 119.905 120.400 -0.001 0.000 2.144 43 D HA -0.076 4.564 4.640 0.000 0.000 0.200 43 D C 2.096 178.395 176.300 -0.001 0.000 0.978 43 D CA 1.366 55.365 54.000 -0.001 0.000 0.833 43 D CB -0.409 40.391 40.800 -0.001 0.000 0.961 43 D HN 0.240 nan 8.370 nan 0.000 0.470 44 V N 1.347 121.260 119.914 -0.001 0.000 2.343 44 V HA -0.237 3.884 4.120 0.000 0.000 0.247 44 V C 2.345 178.438 176.094 -0.001 0.000 1.051 44 V CA 1.544 63.844 62.300 -0.001 0.000 1.036 44 V CB -0.337 31.486 31.823 -0.001 0.000 0.654 44 V HN 0.177 nan 8.190 nan 0.000 0.451 45 K N 0.854 121.253 120.400 -0.001 0.000 2.025 45 K HA -0.133 4.187 4.320 0.000 0.000 0.207 45 K C 2.467 179.067 176.600 -0.001 0.000 1.049 45 K CA 1.708 57.995 56.287 -0.001 0.000 0.933 45 K CB -0.421 32.079 32.500 -0.001 0.000 0.714 45 K HN 0.627 nan 8.250 nan 0.000 0.438 46 S N 0.786 116.486 115.700 -0.001 0.000 2.382 46 S HA -0.183 4.287 4.470 0.000 0.000 0.228 46 S C 2.234 176.833 174.600 -0.001 0.000 1.027 46 S CA 1.740 59.940 58.200 -0.001 0.000 0.991 46 S CB -0.384 62.816 63.200 -0.001 0.000 0.823 46 S HN 0.228 nan 8.310 nan 0.000 0.469 47 S N 1.247 116.947 115.700 -0.001 0.000 2.368 47 S HA -0.022 4.448 4.470 0.000 0.000 0.224 47 S C 1.817 176.416 174.600 -0.001 0.000 1.029 47 S CA 1.076 59.275 58.200 -0.001 0.000 0.988 47 S CB -0.688 62.511 63.200 -0.001 0.000 0.838 47 S HN 0.462 nan 8.310 nan 0.000 0.462 48 L N 2.176 123.399 121.223 -0.001 0.000 2.046 48 L HA 0.176 4.516 4.340 0.000 0.000 0.208 48 L C 1.354 178.224 176.870 -0.001 0.000 1.077 48 L CA 1.864 56.703 54.840 -0.001 0.000 0.747 48 L CB -1.180 40.878 42.059 -0.001 0.000 0.896 48 L HN 0.352 nan 8.230 nan 0.000 0.432 49 V N 0.000 119.914 119.914 -0.001 0.000 0.000 49 V HA 0.000 4.120 4.120 0.000 0.000 0.000 49 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 49 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 49 V HN 0.000 nan 8.190 nan 0.000 0.000