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 2ds5_1_B DATA FIRST_RESID 8 DATA SEQUENCE SGKLLYCSFC GKSQHEVRKL IAGPSVYICD ECVDLCNDII REEI 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.605 174.600 0.008 0.000 1.055 8 S CA 0.000 58.205 58.200 0.008 0.000 1.107 8 S CB 0.000 63.205 63.200 0.009 0.000 0.593 9 G N 1.404 110.210 108.800 0.010 0.000 2.220 9 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.269 9 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.269 9 G C 0.079 174.988 174.900 0.014 0.000 0.977 9 G CA 0.811 45.922 45.100 0.017 0.000 0.634 9 G HN 0.809 nan 8.290 nan 0.000 0.539 10 K N -0.097 120.300 120.400 -0.004 0.000 2.295 10 K HA 0.582 4.900 4.320 -0.003 0.000 0.270 10 K C 0.910 177.462 176.600 -0.079 0.000 1.011 10 K CA -0.452 55.823 56.287 -0.019 0.000 0.953 10 K CB 1.244 33.738 32.500 -0.011 0.000 0.956 10 K HN 0.401 nan 8.250 nan 0.000 0.477 11 L N 2.800 123.959 121.223 -0.106 0.000 2.331 11 L HA 0.357 4.695 4.340 -0.003 0.000 0.278 11 L C -0.063 176.548 176.870 -0.432 0.000 1.106 11 L CA -0.277 54.383 54.840 -0.300 0.000 0.824 11 L CB 0.302 42.165 42.059 -0.327 0.000 1.142 11 L HN 0.389 nan 8.230 nan 0.000 0.443 12 L N 4.106 124.972 121.223 -0.594 0.000 2.334 12 L HA 0.488 4.826 4.340 -0.003 0.000 0.276 12 L C -1.064 175.376 176.870 -0.718 0.000 1.014 12 L CA -0.705 53.757 54.840 -0.630 0.000 0.815 12 L CB 1.451 43.084 42.059 -0.710 0.000 1.268 12 L HN 0.379 nan 8.230 nan 0.000 0.428 13 Y N 0.436 120.534 120.300 -0.337 0.000 2.485 13 Y HA 0.329 4.875 4.550 -0.005 0.000 0.345 13 Y C 0.221 176.087 175.900 -0.058 0.000 0.998 13 Y CA -0.639 57.368 58.100 -0.154 0.000 1.059 13 Y CB 1.723 40.147 38.460 -0.061 0.000 1.234 13 Y HN 0.535 nan 8.280 nan 0.000 0.461 14 C N 1.750 121.164 119.300 0.189 0.000 2.648 14 C HA 0.144 4.602 4.460 -0.003 0.000 0.415 14 C C 1.410 176.560 174.990 0.268 0.000 1.366 14 C CA 0.131 59.299 59.018 0.249 0.000 1.756 14 C CB -0.684 27.180 27.740 0.207 0.000 2.549 14 C HN 0.986 nan 8.230 nan 0.000 0.597 15 S N 3.792 119.672 115.700 0.301 0.000 2.515 15 S HA -0.016 4.453 4.470 -0.003 0.000 0.231 15 S C 0.946 175.471 174.600 -0.125 0.000 0.987 15 S CA 1.220 59.461 58.200 0.069 0.000 0.936 15 S CB -0.187 62.988 63.200 -0.042 0.000 0.766 15 S HN 0.876 nan 8.310 nan 0.000 0.528 16 F N 0.483 120.474 119.950 0.068 0.000 2.383 16 F HA 0.109 4.629 4.527 -0.011 0.000 0.287 16 F C 2.438 178.260 175.800 0.037 0.000 1.069 16 F CA 0.223 58.249 58.000 0.044 0.000 1.402 16 F CB -0.510 38.513 39.000 0.038 0.000 1.116 16 F HN 0.379 nan 8.300 nan 0.000 0.549 17 C N -1.806 117.632 119.300 0.229 0.000 3.230 17 C HA 0.725 5.183 4.460 -0.003 0.000 0.300 17 C C 1.945 176.995 174.990 0.100 0.000 1.292 17 C CA 0.043 59.143 59.018 0.137 0.000 1.707 17 C CB 0.207 28.020 27.740 0.121 0.000 2.181 17 C HN 0.734 nan 8.230 nan 0.000 0.655 18 G N 1.233 110.104 108.800 0.118 0.000 2.176 18 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.253 18 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.253 18 G C -0.033 174.988 174.900 0.202 0.000 0.979 18 G CA 0.297 45.459 45.100 0.104 0.000 0.641 18 G HN 0.702 nan 8.290 nan 0.000 0.530 19 K N 1.373 121.876 120.400 0.172 0.000 2.295 19 K HA 0.479 4.797 4.320 -0.003 0.000 0.270 19 K C 1.187 177.867 176.600 0.134 0.000 1.011 19 K CA 0.387 56.766 56.287 0.153 0.000 0.953 19 K CB 0.852 33.403 32.500 0.084 0.000 0.956 19 K HN 0.469 nan 8.250 nan 0.000 0.477 20 S N 0.950 116.667 115.700 0.027 0.000 2.645 20 S HA -0.031 4.437 4.470 -0.003 0.000 0.266 20 S C 1.149 175.593 174.600 -0.259 0.000 1.258 20 S CA -0.637 57.386 58.200 -0.295 0.000 0.990 20 S CB 1.199 64.163 63.200 -0.392 0.000 0.967 20 S HN 0.726 nan 8.310 nan 0.000 0.556 21 Q N 0.436 119.974 119.800 -0.437 0.000 2.437 21 Q HA -0.178 4.160 4.340 -0.003 0.000 0.210 21 Q C 0.678 176.485 176.000 -0.322 0.000 0.972 21 Q CA 1.504 57.080 55.803 -0.378 0.000 0.903 21 Q CB -0.661 27.804 28.738 -0.455 0.000 0.967 21 Q HN 0.884 nan 8.270 nan 0.000 0.486 22 H N 0.666 119.672 119.070 -0.106 0.000 2.548 22 H HA 0.215 4.770 4.556 -0.002 0.000 0.265 22 H C 0.592 175.895 175.328 -0.042 0.000 0.969 22 H CA 0.581 56.588 56.048 -0.069 0.000 1.155 22 H CB 0.543 30.262 29.762 -0.071 0.000 1.394 22 H HN 0.544 nan 8.280 nan 0.000 0.570 23 E N 0.778 121.002 120.200 0.040 0.000 2.481 23 E HA 0.110 4.458 4.350 -0.003 0.000 0.198 23 E C 0.417 177.028 176.600 0.020 0.000 1.027 23 E CA -0.040 56.382 56.400 0.036 0.000 0.900 23 E CB 1.145 30.870 29.700 0.040 0.000 0.993 23 E HN 0.135 nan 8.360 nan 0.000 0.482 24 V N -2.835 117.080 119.914 0.001 0.000 3.141 24 V HA 0.383 4.501 4.120 -0.003 0.000 0.312 24 V C 0.717 176.809 176.094 -0.003 0.000 1.157 24 V CA -1.015 61.285 62.300 0.001 0.000 1.041 24 V CB 2.098 33.919 31.823 -0.002 0.000 1.071 24 V HN -0.147 nan 8.190 nan 0.000 0.441 25 R N 0.226 120.726 120.500 -0.001 0.000 2.062 25 R HA 0.234 4.572 4.340 -0.003 0.000 0.229 25 R C 0.681 176.977 176.300 -0.006 0.000 1.128 25 R CA 1.240 57.340 56.100 -0.001 0.000 0.960 25 R CB 0.107 30.407 30.300 0.001 0.000 0.855 25 R HN 0.744 nan 8.270 nan 0.000 0.432 26 K N 0.283 120.679 120.400 -0.007 0.000 2.523 26 K HA 0.287 4.605 4.320 -0.003 0.000 0.257 26 K C -2.018 174.581 176.600 -0.001 0.000 0.932 26 K CA -0.722 55.561 56.287 -0.007 0.000 0.812 26 K CB 1.731 34.231 32.500 -0.000 0.000 1.326 26 K HN -0.141 nan 8.250 nan 0.000 0.433 27 L N 5.625 126.849 121.223 0.002 0.000 2.342 27 L HA 0.501 4.839 4.340 -0.003 0.000 0.276 27 L C -1.162 175.761 176.870 0.088 0.000 0.997 27 L CA -0.364 54.496 54.840 0.034 0.000 0.838 27 L CB 1.236 43.278 42.059 -0.029 0.000 1.224 27 L HN 0.587 nan 8.230 nan 0.000 0.416 28 I N 4.604 125.238 120.570 0.105 0.000 2.371 28 I HA 0.508 4.676 4.170 -0.003 0.000 0.290 28 I C 0.431 176.642 176.117 0.157 0.000 1.028 28 I CA -0.327 61.033 61.300 0.099 0.000 1.345 28 I CB 1.482 39.509 38.000 0.046 0.000 1.407 28 I HN 0.738 nan 8.210 nan 0.000 0.501 29 A N 5.069 127.966 122.820 0.128 0.000 2.305 29 A HA 0.808 5.126 4.320 -0.003 0.000 0.322 29 A C 0.189 177.716 177.584 -0.096 0.000 1.187 29 A CA -0.255 51.790 52.037 0.013 0.000 0.825 29 A CB 1.002 20.070 19.000 0.114 0.000 1.164 29 A HN 0.839 nan 8.150 nan 0.000 0.498 30 G N 0.517 109.185 108.800 -0.219 0.000 3.075 30 G HA2 0.664 4.622 3.960 -0.003 0.000 0.253 30 G HA3 0.664 4.622 3.960 -0.003 0.000 0.253 30 G C -3.044 171.742 174.900 -0.189 0.000 1.353 30 G CA -1.544 43.473 45.100 -0.140 0.000 1.051 30 G HN 0.468 nan 8.290 nan 0.000 0.553 31 P HA 0.312 nan 4.420 nan 0.000 0.273 31 P C -0.228 176.989 177.300 -0.138 0.000 1.319 31 P CA 0.170 63.205 63.100 -0.108 0.000 0.885 31 P CB 0.956 32.620 31.700 -0.061 0.000 1.015 32 S N -0.192 115.395 115.700 -0.188 0.000 3.641 32 S HA -0.094 4.374 4.470 -0.003 0.000 0.346 32 S C 0.029 174.498 174.600 -0.218 0.000 1.074 32 S CA 0.921 59.022 58.200 -0.165 0.000 1.026 32 S CB -1.520 61.642 63.200 -0.063 0.000 0.908 32 S HN 0.506 nan 8.310 nan 0.000 0.479 33 V N 0.185 119.829 119.914 -0.451 0.000 3.147 33 V HA 0.801 4.919 4.120 -0.003 0.000 0.299 33 V C -2.000 173.759 176.094 -0.558 0.000 1.302 33 V CA -0.826 61.288 62.300 -0.310 0.000 1.015 33 V CB 2.084 33.843 31.823 -0.107 0.000 1.086 33 V HN 0.324 nan 8.190 nan 0.000 0.437 34 Y N 4.656 125.032 120.300 0.126 0.000 2.562 34 Y HA 0.770 5.324 4.550 0.008 0.000 0.345 34 Y C -0.360 175.686 175.900 0.243 0.000 1.045 34 Y CA -0.694 57.489 58.100 0.139 0.000 1.028 34 Y CB 2.256 40.773 38.460 0.095 0.000 1.297 34 Y HN 0.703 nan 8.280 nan 0.000 0.463 35 I N 2.661 123.421 120.570 0.317 0.000 2.607 35 I HA 0.561 4.729 4.170 -0.003 0.000 0.290 35 I C -0.694 175.481 176.117 0.096 0.000 1.129 35 I CA -0.661 60.756 61.300 0.196 0.000 1.042 35 I CB 0.813 38.783 38.000 -0.050 0.000 1.242 35 I HN 0.951 nan 8.210 nan 0.000 0.421 36 C N 4.555 123.897 119.300 0.070 0.000 2.347 36 C HA 0.468 4.926 4.460 -0.003 0.000 0.366 36 C C 1.711 176.697 174.990 -0.006 0.000 1.241 36 C CA 0.074 59.113 59.018 0.034 0.000 2.360 36 C CB 1.147 28.911 27.740 0.040 0.000 2.290 36 C HN 0.897 nan 8.230 nan 0.000 0.587 37 D N 0.450 120.847 120.400 -0.005 0.000 2.178 37 D HA -0.205 4.433 4.640 -0.003 0.000 0.201 37 D C 1.467 177.755 176.300 -0.020 0.000 0.980 37 D CA 1.655 55.646 54.000 -0.016 0.000 0.842 37 D CB -0.389 40.406 40.800 -0.009 0.000 0.948 37 D HN 0.872 nan 8.370 nan 0.000 0.472 38 E N -0.052 120.142 120.200 -0.009 0.000 2.072 38 E HA -0.088 4.260 4.350 -0.003 0.000 0.191 38 E C 2.316 178.904 176.600 -0.020 0.000 0.985 38 E CA 1.007 57.403 56.400 -0.007 0.000 0.801 38 E CB -0.123 29.582 29.700 0.009 0.000 0.750 38 E HN 0.315 nan 8.360 nan 0.000 0.452 39 C N 0.370 119.651 119.300 -0.032 0.000 2.450 39 C HA -0.030 4.428 4.460 -0.003 0.000 0.279 39 C C 2.680 177.590 174.990 -0.134 0.000 1.335 39 C CA 0.096 59.069 59.018 -0.076 0.000 1.749 39 C CB -0.499 27.180 27.740 -0.101 0.000 1.963 39 C HN 0.247 nan 8.230 nan 0.000 0.501 40 V N 1.102 120.945 119.914 -0.118 0.000 2.358 40 V HA -0.189 3.929 4.120 -0.003 0.000 0.246 40 V C 2.151 178.200 176.094 -0.076 0.000 1.047 40 V CA 2.073 64.303 62.300 -0.115 0.000 1.035 40 V CB -0.615 31.158 31.823 -0.083 0.000 0.658 40 V HN 0.508 nan 8.190 nan 0.000 0.452 41 D N -0.044 120.325 120.400 -0.052 0.000 2.123 41 D HA -0.163 4.475 4.640 -0.003 0.000 0.196 41 D C 2.016 178.295 176.300 -0.034 0.000 0.992 41 D CA 1.275 55.254 54.000 -0.035 0.000 0.833 41 D CB -0.156 40.630 40.800 -0.022 0.000 0.954 41 D HN 0.352 nan 8.370 nan 0.000 0.455 42 L N 0.842 122.042 121.223 -0.038 0.000 2.056 42 L HA -0.118 4.220 4.340 -0.003 0.000 0.207 42 L C 2.285 179.131 176.870 -0.039 0.000 1.078 42 L CA 1.453 56.275 54.840 -0.029 0.000 0.749 42 L CB -0.728 41.319 42.059 -0.021 0.000 0.901 42 L HN 0.031 nan 8.230 nan 0.000 0.433 43 C N 0.200 119.459 119.300 -0.069 0.000 2.413 43 C HA -0.134 4.324 4.460 -0.003 0.000 0.277 43 C C 2.589 177.551 174.990 -0.047 0.000 1.265 43 C CA 0.948 59.923 59.018 -0.073 0.000 1.752 43 C CB -1.425 26.242 27.740 -0.122 0.000 1.998 43 C HN 0.637 nan 8.230 nan 0.000 0.489 44 N N 1.216 119.891 118.700 -0.043 0.000 2.120 44 N HA -0.112 4.626 4.740 -0.003 0.000 0.188 44 N C 1.213 176.710 175.510 -0.021 0.000 1.024 44 N CA 1.423 54.456 53.050 -0.030 0.000 0.852 44 N CB -0.546 37.925 38.487 -0.027 0.000 1.003 44 N HN 0.540 nan 8.380 nan 0.000 0.424 45 D N 0.809 121.198 120.400 -0.018 0.000 2.144 45 D HA -0.024 4.614 4.640 -0.003 0.000 0.200 45 D C 2.115 178.410 176.300 -0.009 0.000 0.978 45 D CA 0.421 54.414 54.000 -0.011 0.000 0.833 45 D CB -0.157 40.638 40.800 -0.008 0.000 0.961 45 D HN 0.305 nan 8.370 nan 0.000 0.470 46 I N 0.529 121.093 120.570 -0.011 0.000 2.252 46 I HA -0.204 3.964 4.170 -0.003 0.000 0.245 46 I C 2.327 178.441 176.117 -0.006 0.000 1.102 46 I CA 0.757 62.054 61.300 -0.006 0.000 1.385 46 I CB -0.099 37.898 38.000 -0.005 0.000 1.064 46 I HN -0.050 nan 8.210 nan 0.000 0.414 47 I N 0.410 120.973 120.570 -0.011 0.000 2.286 47 I HA -0.220 3.948 4.170 -0.003 0.000 0.245 47 I C 2.454 178.567 176.117 -0.007 0.000 1.104 47 I CA 1.324 62.619 61.300 -0.009 0.000 1.397 47 I CB -0.321 37.671 38.000 -0.014 0.000 1.072 47 I HN 0.117 nan 8.210 nan 0.000 0.417 48 R N 0.892 121.387 120.500 -0.008 0.000 2.276 48 R HA 0.004 4.342 4.340 -0.003 0.000 0.203 48 R C -0.104 176.194 176.300 -0.004 0.000 1.017 48 R CA 0.239 56.335 56.100 -0.006 0.000 1.010 48 R CB -0.129 30.167 30.300 -0.008 0.000 0.900 48 R HN 0.303 nan 8.270 nan 0.000 0.469 49 E N 1.180 121.377 120.200 -0.004 0.000 2.271 49 E HA -0.229 4.119 4.350 -0.003 0.000 0.223 49 E C -0.815 175.784 176.600 -0.001 0.000 1.223 49 E CA 0.985 57.384 56.400 -0.001 0.000 0.704 49 E CB -1.494 28.206 29.700 -0.000 0.000 1.194 49 E HN 0.654 nan 8.360 nan 0.000 0.375 50 E N -0.583 119.616 120.200 -0.002 0.000 2.433 50 E HA 0.780 5.128 4.350 -0.003 0.000 0.278 50 E C -0.423 176.176 176.600 -0.002 0.000 0.976 50 E CA -1.015 55.384 56.400 -0.002 0.000 0.793 50 E CB 1.870 31.569 29.700 -0.003 0.000 1.311 50 E HN 0.067 nan 8.360 nan 0.000 0.460 51 I N 0.000 120.569 120.570 -0.001 0.000 0.000 51 I HA 0.000 4.168 4.170 -0.003 0.000 0.000 51 I CA 0.000 61.300 61.300 -0.001 0.000 0.000 51 I CB 0.000 38.000 38.000 0.000 0.000 0.000 51 I HN 0.000 nan 8.210 nan 0.000 0.000