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 2ds6_1_B DATA FIRST_RESID 11 DATA SEQUENCE LLYCSFCGKS QHEVRKLIAG PSVYICDECV DLCNDIIREE I 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.705 176.870 -0.275 0.000 1.165 11 L CA 0.000 54.696 54.840 -0.240 0.000 0.813 11 L CB 0.000 41.777 42.059 -0.470 0.000 0.961 12 L N 0.841 121.760 121.223 -0.506 0.000 2.322 12 L HA 0.614 4.956 4.340 0.004 0.000 0.279 12 L C -1.438 175.073 176.870 -0.599 0.000 1.036 12 L CA -0.598 53.945 54.840 -0.496 0.000 0.807 12 L CB 1.274 42.884 42.059 -0.749 0.000 1.226 12 L HN 0.330 nan 8.230 nan 0.000 0.433 13 Y N 0.342 120.505 120.300 -0.228 0.000 2.512 13 Y HA 0.301 4.853 4.550 0.003 0.000 0.348 13 Y C 0.130 176.039 175.900 0.015 0.000 0.990 13 Y CA -0.904 57.139 58.100 -0.096 0.000 1.033 13 Y CB 1.611 40.054 38.460 -0.029 0.000 1.259 13 Y HN 0.546 nan 8.280 nan 0.000 0.461 14 C N 1.859 121.285 119.300 0.210 0.000 2.633 14 C HA 0.104 4.566 4.460 0.004 0.000 0.415 14 C C 1.407 176.572 174.990 0.292 0.000 1.393 14 C CA 0.285 59.460 59.018 0.262 0.000 1.700 14 C CB -0.880 26.984 27.740 0.207 0.000 2.541 14 C HN 0.960 nan 8.230 nan 0.000 0.603 15 S N 4.018 119.919 115.700 0.336 0.000 2.507 15 S HA -0.031 4.441 4.470 0.004 0.000 0.235 15 S C 0.951 175.548 174.600 -0.005 0.000 0.988 15 S CA 1.235 59.522 58.200 0.145 0.000 0.944 15 S CB -0.197 63.037 63.200 0.057 0.000 0.762 15 S HN 0.880 nan 8.310 nan 0.000 0.526 16 F N 0.538 120.529 119.950 0.068 0.000 2.383 16 F HA 0.102 4.628 4.527 -0.001 0.000 0.287 16 F C 2.468 178.292 175.800 0.039 0.000 1.069 16 F CA 0.229 58.255 58.000 0.044 0.000 1.402 16 F CB -0.550 38.473 39.000 0.039 0.000 1.116 16 F HN 0.377 nan 8.300 nan 0.000 0.549 17 C N -1.746 117.697 119.300 0.238 0.000 3.019 17 C HA 0.714 5.176 4.460 0.004 0.000 0.295 17 C C 1.985 177.041 174.990 0.110 0.000 1.256 17 C CA 0.072 59.175 59.018 0.143 0.000 1.706 17 C CB 0.158 27.972 27.740 0.123 0.000 2.153 17 C HN 0.736 nan 8.230 nan 0.000 0.618 18 G N 1.138 110.017 108.800 0.132 0.000 2.176 18 G HA2 -0.211 3.751 3.960 0.004 0.000 0.253 18 G HA3 -0.211 3.751 3.960 0.004 0.000 0.253 18 G C 0.011 175.040 174.900 0.215 0.000 0.979 18 G CA 0.286 45.458 45.100 0.120 0.000 0.641 18 G HN 0.698 nan 8.290 nan 0.000 0.530 19 K N 1.494 122.001 120.400 0.179 0.000 2.355 19 K HA 0.440 4.762 4.320 0.004 0.000 0.270 19 K C 1.247 177.933 176.600 0.143 0.000 1.003 19 K CA 0.478 56.861 56.287 0.160 0.000 0.957 19 K CB 0.773 33.325 32.500 0.087 0.000 0.939 19 K HN 0.505 nan 8.250 nan 0.000 0.482 20 S N 1.156 116.870 115.700 0.023 0.000 2.624 20 S HA -0.034 4.438 4.470 0.004 0.000 0.263 20 S C 1.163 175.574 174.600 -0.314 0.000 1.287 20 S CA -0.581 57.384 58.200 -0.391 0.000 0.990 20 S CB 1.184 64.070 63.200 -0.523 0.000 0.950 20 S HN 0.715 nan 8.310 nan 0.000 0.561 21 Q N 0.388 119.892 119.800 -0.494 0.000 2.437 21 Q HA -0.172 4.170 4.340 0.004 0.000 0.210 21 Q C 0.766 176.621 176.000 -0.241 0.000 0.972 21 Q CA 1.460 57.046 55.803 -0.362 0.000 0.903 21 Q CB -0.631 27.849 28.738 -0.430 0.000 0.967 21 Q HN 0.876 nan 8.270 nan 0.000 0.486 22 H N 1.135 120.116 119.070 -0.147 0.000 2.525 22 H HA 0.162 4.721 4.556 0.004 0.000 0.275 22 H C 0.712 176.004 175.328 -0.060 0.000 0.984 22 H CA 0.946 56.938 56.048 -0.094 0.000 1.264 22 H CB 0.461 30.169 29.762 -0.089 0.000 1.432 22 H HN 0.553 nan 8.280 nan 0.000 0.549 23 E N 0.871 121.102 120.200 0.052 0.000 2.474 23 E HA 0.117 4.470 4.350 0.004 0.000 0.195 23 E C 0.362 176.974 176.600 0.020 0.000 1.039 23 E CA -0.069 56.354 56.400 0.038 0.000 0.881 23 E CB 0.952 30.677 29.700 0.043 0.000 0.970 23 E HN 0.137 nan 8.360 nan 0.000 0.486 24 V N -2.850 117.067 119.914 0.004 0.000 3.126 24 V HA 0.377 4.499 4.120 0.004 0.000 0.314 24 V C 0.739 176.833 176.094 -0.001 0.000 1.138 24 V CA -1.041 61.260 62.300 0.002 0.000 1.034 24 V CB 2.152 33.974 31.823 -0.002 0.000 1.075 24 V HN -0.144 nan 8.190 nan 0.000 0.442 25 R N 0.226 120.727 120.500 0.000 0.000 2.090 25 R HA 0.239 4.581 4.340 0.004 0.000 0.228 25 R C 0.536 176.834 176.300 -0.004 0.000 1.110 25 R CA 1.145 57.245 56.100 -0.000 0.000 0.973 25 R CB 0.116 30.416 30.300 -0.000 0.000 0.869 25 R HN 0.751 nan 8.270 nan 0.000 0.440 26 K N 0.186 120.583 120.400 -0.005 0.000 2.543 26 K HA 0.264 4.586 4.320 0.004 0.000 0.255 26 K C -2.097 174.504 176.600 0.002 0.000 0.934 26 K CA -0.652 55.633 56.287 -0.003 0.000 0.810 26 K CB 1.615 34.115 32.500 0.001 0.000 1.315 26 K HN -0.161 nan 8.250 nan 0.000 0.433 27 L N 5.876 127.101 121.223 0.004 0.000 2.316 27 L HA 0.533 4.875 4.340 0.004 0.000 0.280 27 L C -1.232 175.694 176.870 0.093 0.000 1.006 27 L CA -0.354 54.505 54.840 0.032 0.000 0.836 27 L CB 1.215 43.246 42.059 -0.046 0.000 1.221 27 L HN 0.588 nan 8.230 nan 0.000 0.418 28 I N 4.682 125.322 120.570 0.116 0.000 2.342 28 I HA 0.530 4.702 4.170 0.004 0.000 0.291 28 I C 0.424 176.650 176.117 0.182 0.000 1.010 28 I CA -0.414 60.953 61.300 0.112 0.000 1.308 28 I CB 1.536 39.565 38.000 0.047 0.000 1.400 28 I HN 0.727 nan 8.210 nan 0.000 0.488 29 A N 4.890 127.805 122.820 0.158 0.000 2.306 29 A HA 0.831 5.153 4.320 0.004 0.000 0.314 29 A C 0.194 177.721 177.584 -0.095 0.000 1.164 29 A CA -0.253 51.795 52.037 0.019 0.000 0.822 29 A CB 1.023 20.103 19.000 0.134 0.000 1.130 29 A HN 0.837 nan 8.150 nan 0.000 0.496 30 G N 0.356 109.017 108.800 -0.231 0.000 3.108 30 G HA2 0.562 4.524 3.960 0.004 0.000 0.268 30 G HA3 0.562 4.524 3.960 0.004 0.000 0.268 30 G C -1.828 172.970 174.900 -0.170 0.000 1.361 30 G CA -1.220 43.796 45.100 -0.140 0.000 1.047 30 G HN 0.397 nan 8.290 nan 0.000 0.540 31 P HA -0.151 nan 4.420 nan 0.000 0.219 31 P C 1.014 178.242 177.300 -0.119 0.000 1.161 31 P CA 2.545 65.593 63.100 -0.086 0.000 0.909 31 P CB 0.159 31.825 31.700 -0.057 0.000 0.793 32 S N -3.878 111.725 115.700 -0.162 0.000 2.865 32 S HA 0.411 4.883 4.470 0.004 0.000 0.240 32 S C -0.574 173.884 174.600 -0.237 0.000 0.795 32 S CA -0.598 57.498 58.200 -0.173 0.000 1.073 32 S CB -0.455 62.703 63.200 -0.070 0.000 1.393 32 S HN 0.066 nan 8.310 nan 0.000 0.491 33 V N 0.877 120.548 119.914 -0.405 0.000 3.114 33 V HA 0.861 4.983 4.120 0.004 0.000 0.308 33 V C -2.334 173.424 176.094 -0.559 0.000 1.168 33 V CA -0.756 61.361 62.300 -0.305 0.000 1.015 33 V CB 2.279 34.052 31.823 -0.084 0.000 1.050 33 V HN 0.477 nan 8.190 nan 0.000 0.433 34 Y N 4.105 124.485 120.300 0.134 0.000 2.553 34 Y HA 0.756 5.309 4.550 0.004 0.000 0.347 34 Y C -0.326 175.699 175.900 0.208 0.000 1.019 34 Y CA -0.688 57.489 58.100 0.130 0.000 1.032 34 Y CB 2.208 40.723 38.460 0.092 0.000 1.284 34 Y HN 0.707 nan 8.280 nan 0.000 0.466 35 I N 2.622 123.356 120.570 0.273 0.000 2.656 35 I HA 0.557 4.730 4.170 0.004 0.000 0.292 35 I C -0.724 175.433 176.117 0.066 0.000 1.144 35 I CA -0.662 60.715 61.300 0.127 0.000 1.038 35 I CB 0.838 38.758 38.000 -0.133 0.000 1.244 35 I HN 0.941 nan 8.210 nan 0.000 0.420 36 C N 4.662 123.988 119.300 0.044 0.000 2.347 36 C HA 0.466 4.929 4.460 0.004 0.000 0.366 36 C C 1.701 176.682 174.990 -0.015 0.000 1.241 36 C CA 0.063 59.095 59.018 0.023 0.000 2.360 36 C CB 1.202 28.963 27.740 0.036 0.000 2.290 36 C HN 0.906 nan 8.230 nan 0.000 0.587 37 D N 0.532 120.927 120.400 -0.009 0.000 2.182 37 D HA -0.212 4.430 4.640 0.004 0.000 0.201 37 D C 1.458 177.745 176.300 -0.021 0.000 0.986 37 D CA 1.704 55.693 54.000 -0.018 0.000 0.847 37 D CB -0.346 40.448 40.800 -0.009 0.000 0.942 37 D HN 0.873 nan 8.370 nan 0.000 0.467 38 E N -0.002 120.191 120.200 -0.011 0.000 2.047 38 E HA -0.090 4.262 4.350 0.004 0.000 0.191 38 E C 2.389 178.976 176.600 -0.021 0.000 0.987 38 E CA 1.129 57.525 56.400 -0.007 0.000 0.799 38 E CB -0.137 29.569 29.700 0.010 0.000 0.752 38 E HN 0.307 nan 8.360 nan 0.000 0.449 39 C N 0.489 119.770 119.300 -0.033 0.000 2.432 39 C HA -0.047 4.415 4.460 0.004 0.000 0.280 39 C C 2.676 177.587 174.990 -0.132 0.000 1.353 39 C CA 0.142 59.115 59.018 -0.075 0.000 1.766 39 C CB -0.563 27.114 27.740 -0.104 0.000 1.924 39 C HN 0.250 nan 8.230 nan 0.000 0.509 40 V N 0.998 120.840 119.914 -0.121 0.000 2.427 40 V HA -0.209 3.913 4.120 0.004 0.000 0.248 40 V C 2.418 178.468 176.094 -0.074 0.000 1.051 40 V CA 2.322 64.552 62.300 -0.116 0.000 1.048 40 V CB -0.635 31.136 31.823 -0.087 0.000 0.666 40 V HN 0.602 nan 8.190 nan 0.000 0.456 41 D N 0.053 120.423 120.400 -0.051 0.000 2.144 41 D HA -0.141 4.501 4.640 0.004 0.000 0.200 41 D C 2.084 178.366 176.300 -0.030 0.000 0.978 41 D CA 1.184 55.164 54.000 -0.033 0.000 0.833 41 D CB 0.124 40.912 40.800 -0.020 0.000 0.961 41 D HN 0.410 nan 8.370 nan 0.000 0.470 42 L N 0.253 121.456 121.223 -0.033 0.000 2.141 42 L HA -0.158 4.184 4.340 0.004 0.000 0.209 42 L C 2.950 179.802 176.870 -0.030 0.000 1.094 42 L CA 0.602 55.429 54.840 -0.022 0.000 0.763 42 L CB -0.331 41.721 42.059 -0.011 0.000 0.908 42 L HN 0.208 nan 8.230 nan 0.000 0.437 43 C N -0.112 119.153 119.300 -0.059 0.000 2.440 43 C HA -0.110 4.352 4.460 0.004 0.000 0.278 43 C C 2.606 177.574 174.990 -0.038 0.000 1.295 43 C CA 0.533 59.515 59.018 -0.060 0.000 1.738 43 C CB -1.086 26.590 27.740 -0.106 0.000 1.987 43 C HN 0.574 nan 8.230 nan 0.000 0.492 44 N N 1.287 119.965 118.700 -0.036 0.000 2.188 44 N HA -0.101 4.642 4.740 0.004 0.000 0.184 44 N C 1.201 176.702 175.510 -0.016 0.000 1.018 44 N CA 1.313 54.348 53.050 -0.024 0.000 0.858 44 N CB -0.494 37.979 38.487 -0.023 0.000 0.989 44 N HN 0.556 nan 8.380 nan 0.000 0.426 45 D N 1.004 121.396 120.400 -0.013 0.000 2.097 45 D HA -0.028 4.614 4.640 0.004 0.000 0.197 45 D C 2.160 178.457 176.300 -0.004 0.000 0.984 45 D CA 0.474 54.470 54.000 -0.007 0.000 0.826 45 D CB -0.232 40.566 40.800 -0.004 0.000 0.973 45 D HN 0.271 nan 8.370 nan 0.000 0.460 46 I N 0.793 121.360 120.570 -0.004 0.000 2.163 46 I HA -0.240 3.932 4.170 0.004 0.000 0.243 46 I C 2.436 178.553 176.117 -0.000 0.000 1.085 46 I CA 0.896 62.196 61.300 0.001 0.000 1.347 46 I CB -0.174 37.829 38.000 0.005 0.000 1.044 46 I HN -0.049 nan 8.210 nan 0.000 0.408 47 I N 0.337 120.904 120.570 -0.005 0.000 2.252 47 I HA -0.233 3.940 4.170 0.004 0.000 0.245 47 I C 2.381 178.496 176.117 -0.003 0.000 1.102 47 I CA 1.401 62.698 61.300 -0.004 0.000 1.385 47 I CB -0.322 37.673 38.000 -0.009 0.000 1.064 47 I HN 0.135 nan 8.210 nan 0.000 0.414 48 R N 0.871 121.368 120.500 -0.005 0.000 2.299 48 R HA 0.032 4.374 4.340 0.004 0.000 0.197 48 R C -0.182 176.117 176.300 -0.002 0.000 0.971 48 R CA 0.126 56.224 56.100 -0.004 0.000 1.030 48 R CB -0.119 30.178 30.300 -0.005 0.000 0.932 48 R HN 0.303 nan 8.270 nan 0.000 0.477 49 E N 1.498 121.698 120.200 -0.001 0.000 2.210 49 E HA -0.237 4.115 4.350 0.004 0.000 0.201 49 E C -0.849 175.752 176.600 0.001 0.000 1.339 49 E CA 1.030 57.431 56.400 0.001 0.000 0.699 49 E CB -1.450 28.251 29.700 0.002 0.000 1.126 49 E HN 0.641 nan 8.360 nan 0.000 0.355 50 E N -0.681 119.519 120.200 -0.000 0.000 2.412 50 E HA 0.714 5.066 4.350 0.004 0.000 0.279 50 E C -0.524 176.076 176.600 -0.000 0.000 0.984 50 E CA -0.987 55.413 56.400 -0.000 0.000 0.788 50 E CB 1.609 31.308 29.700 -0.001 0.000 1.277 50 E HN 0.061 nan 8.360 nan 0.000 0.455 51 I N 0.000 120.570 120.570 0.000 0.000 0.000 51 I HA 0.000 4.172 4.170 0.004 0.000 0.000 51 I CA 0.000 61.300 61.300 0.001 0.000 0.000 51 I CB 0.000 38.001 38.000 0.002 0.000 0.000 51 I HN 0.000 nan 8.210 nan 0.000 0.000