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 3mon_1_A DATA FIRST_RESID 2 DATA SEQUENCE REIKGYEYQL YVYASDKLFR ADISEDYKTR GRKLLRFNGP VPPP 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.305 176.300 0.008 0.000 0.893 2 R CA 0.000 56.112 56.100 0.020 0.000 0.921 2 R CB 0.000 30.313 30.300 0.021 0.000 0.687 3 E N 2.063 122.265 120.200 0.003 0.000 2.227 3 E HA 0.401 4.751 4.350 -0.000 0.000 0.268 3 E C -0.187 176.393 176.600 -0.034 0.000 0.907 3 E CA -1.132 55.261 56.400 -0.011 0.000 0.786 3 E CB 1.604 31.302 29.700 -0.003 0.000 1.191 3 E HN 0.317 nan 8.360 nan 0.000 0.411 4 I N 1.185 121.727 120.570 -0.046 0.000 2.553 4 I HA 0.230 4.400 4.170 -0.000 0.000 0.295 4 I C -1.020 175.030 176.117 -0.112 0.000 1.128 4 I CA -0.035 61.223 61.300 -0.069 0.000 2.128 4 I CB -0.630 37.337 38.000 -0.054 0.000 1.543 4 I HN 0.214 nan 8.210 nan 0.000 0.970 5 K N 3.701 124.019 120.400 -0.137 0.000 2.370 5 K HA 0.552 4.872 4.320 -0.000 0.000 0.315 5 K C -0.316 176.193 176.600 -0.151 0.000 1.589 5 K CA 0.069 56.236 56.287 -0.200 0.000 0.963 5 K CB 0.774 33.198 32.500 -0.127 0.000 1.424 5 K HN 0.727 nan 8.250 nan 0.000 0.467 6 G N 0.112 108.734 108.800 -0.296 0.000 2.512 6 G HA2 0.362 4.322 3.960 -0.000 0.000 0.181 6 G HA3 0.362 4.322 3.960 -0.000 0.000 0.181 6 G C -1.840 172.647 174.900 -0.689 0.000 1.173 6 G CA -0.464 44.454 45.100 -0.303 0.000 0.988 6 G HN 0.059 nan 8.290 nan 0.000 0.485 7 Y N -0.552 119.779 120.300 0.052 0.000 2.728 7 Y HA 0.820 5.370 4.550 0.000 0.000 0.330 7 Y C -0.287 175.570 175.900 -0.073 0.000 1.234 7 Y CA -0.800 57.253 58.100 -0.079 0.000 1.070 7 Y CB 2.311 40.641 38.460 -0.216 0.000 1.300 7 Y HN 0.623 nan 8.280 nan 0.000 0.467 8 E N 0.122 120.296 120.200 -0.044 0.000 2.354 8 E HA 0.425 4.775 4.350 -0.000 0.000 0.283 8 E C -2.237 174.269 176.600 -0.157 0.000 0.938 8 E CA -0.622 55.789 56.400 0.019 0.000 0.777 8 E CB 1.900 31.613 29.700 0.021 0.000 1.222 8 E HN 0.520 nan 8.360 nan 0.000 0.423 9 Y N 0.926 121.271 120.300 0.075 0.000 2.485 9 Y HA 0.399 4.949 4.550 -0.000 0.000 0.345 9 Y C -0.034 175.883 175.900 0.030 0.000 0.998 9 Y CA -0.722 57.409 58.100 0.051 0.000 1.059 9 Y CB 2.079 40.562 38.460 0.039 0.000 1.234 9 Y HN 0.356 nan 8.280 nan 0.000 0.461 10 Q N 1.925 121.815 119.800 0.150 0.000 2.309 10 Q HA 0.732 5.072 4.340 -0.000 0.000 0.264 10 Q C -1.706 174.329 176.000 0.059 0.000 1.008 10 Q CA -0.883 54.959 55.803 0.066 0.000 0.853 10 Q CB 2.157 30.914 28.738 0.033 0.000 1.314 10 Q HN 0.461 nan 8.270 nan 0.000 0.448 11 L N 1.336 122.535 121.223 -0.040 0.000 2.393 11 L HA 0.454 4.794 4.340 -0.000 0.000 0.260 11 L C -1.538 175.219 176.870 -0.189 0.000 1.002 11 L CA -0.502 54.329 54.840 -0.014 0.000 0.818 11 L CB 1.434 43.501 42.059 0.014 0.000 1.369 11 L HN 0.547 nan 8.230 nan 0.000 0.412 12 Y N 1.448 121.736 120.300 -0.020 0.000 2.478 12 Y HA 0.590 5.140 4.550 0.000 0.000 0.329 12 Y C -0.285 175.593 175.900 -0.037 0.000 0.967 12 Y CA -0.746 57.318 58.100 -0.060 0.000 1.255 12 Y CB 1.441 39.870 38.460 -0.052 0.000 1.103 12 Y HN 0.172 nan 8.280 nan 0.000 0.497 13 V N 3.967 123.880 119.914 -0.001 0.000 2.483 13 V HA 0.266 4.386 4.120 -0.000 0.000 0.295 13 V C -0.726 175.432 176.094 0.107 0.000 1.035 13 V CA -1.310 61.043 62.300 0.087 0.000 0.896 13 V CB 1.072 32.948 31.823 0.089 0.000 0.986 13 V HN 0.458 nan 8.190 nan 0.000 0.447 14 Y N 2.626 123.023 120.300 0.162 0.000 2.341 14 Y HA 0.647 5.197 4.550 0.000 0.000 0.340 14 Y C 0.445 176.467 175.900 0.205 0.000 0.997 14 Y CA -0.089 58.116 58.100 0.175 0.000 1.149 14 Y CB 1.547 40.071 38.460 0.106 0.000 1.171 14 Y HN 0.782 nan 8.280 nan 0.000 0.494 15 A N 2.077 125.160 122.820 0.439 0.000 2.408 15 A HA 0.567 4.887 4.320 -0.000 0.000 0.295 15 A C 0.070 177.862 177.584 0.346 0.000 1.040 15 A CA -0.626 51.609 52.037 0.329 0.000 0.707 15 A CB 0.633 19.770 19.000 0.229 0.000 1.235 15 A HN 0.816 nan 8.150 nan 0.000 0.418 16 S N 2.686 118.525 115.700 0.232 0.000 3.631 16 S HA -0.147 4.323 4.470 -0.000 0.000 0.366 16 S C 0.075 174.804 174.600 0.215 0.000 0.993 16 S CA 1.149 59.463 58.200 0.190 0.000 1.167 16 S CB -1.623 61.680 63.200 0.172 0.000 0.909 16 S HN 1.133 nan 8.310 nan 0.000 0.478 17 D N -1.004 119.542 120.400 0.243 0.000 2.751 17 D HA -0.177 4.463 4.640 -0.000 0.000 0.233 17 D C 0.064 176.528 176.300 0.274 0.000 1.149 17 D CA 1.486 55.639 54.000 0.255 0.000 0.682 17 D CB -0.738 40.144 40.800 0.136 0.000 1.068 17 D HN 0.647 nan 8.370 nan 0.000 0.429 18 K N -0.286 120.275 120.400 0.268 0.000 2.482 18 K HA 0.591 4.911 4.320 -0.000 0.000 0.257 18 K C -0.872 175.523 176.600 -0.342 0.000 0.969 18 K CA -1.043 55.229 56.287 -0.025 0.000 0.842 18 K CB 2.390 34.877 32.500 -0.022 0.000 1.359 18 K HN -0.117 nan 8.250 nan 0.000 0.441 19 L N 2.497 123.312 121.223 -0.679 0.000 2.322 19 L HA 0.591 4.931 4.340 -0.000 0.000 0.281 19 L C -1.601 174.805 176.870 -0.773 0.000 1.014 19 L CA -0.360 54.032 54.840 -0.746 0.000 0.815 19 L CB 0.467 42.156 42.059 -0.616 0.000 1.247 19 L HN 0.525 nan 8.230 nan 0.000 0.421 20 F N 3.744 123.491 119.950 -0.337 0.000 2.603 20 F HA 0.635 5.162 4.527 -0.000 0.000 0.317 20 F C 0.221 175.695 175.800 -0.543 0.000 1.066 20 F CA -0.900 56.835 58.000 -0.441 0.000 0.941 20 F CB 1.551 40.156 39.000 -0.658 0.000 1.291 20 F HN 0.200 nan 8.300 nan 0.000 0.472 21 R N 1.650 121.918 120.500 -0.387 0.000 2.295 21 R HA 0.784 5.124 4.340 -0.000 0.000 0.324 21 R C -1.144 174.905 176.300 -0.418 0.000 0.968 21 R CA -0.717 55.111 56.100 -0.453 0.000 0.837 21 R CB 1.427 31.501 30.300 -0.376 0.000 1.133 21 R HN 0.735 nan 8.270 nan 0.000 0.450 22 A N 3.195 125.822 122.820 -0.321 0.000 2.359 22 A HA 0.454 4.774 4.320 -0.000 0.000 0.303 22 A C -1.213 176.343 177.584 -0.046 0.000 1.066 22 A CA -0.838 51.100 52.037 -0.165 0.000 0.730 22 A CB 1.156 20.089 19.000 -0.111 0.000 1.211 22 A HN 0.495 nan 8.150 nan 0.000 0.439 23 D N 2.511 122.920 120.400 0.014 0.000 2.381 23 D HA 0.525 5.165 4.640 -0.000 0.000 0.235 23 D C -0.327 176.032 176.300 0.098 0.000 1.068 23 D CA 0.299 54.331 54.000 0.054 0.000 0.832 23 D CB 1.369 42.191 40.800 0.037 0.000 1.101 23 D HN 0.451 nan 8.370 nan 0.000 0.515 24 I N 0.970 121.631 120.570 0.151 0.000 2.562 24 I HA 0.312 4.482 4.170 -0.000 0.000 0.301 24 I C 0.753 177.007 176.117 0.227 0.000 1.003 24 I CA -0.761 60.633 61.300 0.156 0.000 1.127 24 I CB 1.857 39.913 38.000 0.093 0.000 1.304 24 I HN 0.266 nan 8.210 nan 0.000 0.446 25 S N 3.435 119.241 115.700 0.176 0.000 2.718 25 S HA 0.600 5.070 4.470 -0.000 0.000 0.300 25 S C -0.659 174.077 174.600 0.227 0.000 1.117 25 S CA -0.581 57.738 58.200 0.198 0.000 1.002 25 S CB 2.344 65.616 63.200 0.120 0.000 1.092 25 S HN 0.704 nan 8.310 nan 0.000 0.542 26 E N 0.666 121.018 120.200 0.253 0.000 2.551 26 E HA 0.109 4.459 4.350 -0.000 0.000 0.321 26 E C -1.989 174.749 176.600 0.231 0.000 0.975 26 E CA -0.338 56.235 56.400 0.288 0.000 0.784 26 E CB 1.169 31.182 29.700 0.522 0.000 1.493 26 E HN 0.749 nan 8.360 nan 0.000 0.385 27 D N 2.292 122.780 120.400 0.147 0.000 2.425 27 D HA -0.063 4.577 4.640 -0.000 0.000 0.247 27 D C 0.715 177.100 176.300 0.143 0.000 1.147 27 D CA 0.310 54.379 54.000 0.114 0.000 0.879 27 D CB 0.666 41.513 40.800 0.078 0.000 1.179 27 D HN 0.510 nan 8.370 nan 0.000 0.456 28 Y N 4.833 125.128 120.300 -0.009 0.000 2.128 28 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 28 Y C 1.965 177.887 175.900 0.036 0.000 1.154 28 Y CA 1.793 59.893 58.100 0.000 0.000 1.149 28 Y CB 0.268 38.670 38.460 -0.096 0.000 0.976 28 Y HN 0.419 nan 8.280 nan 0.000 0.505 29 K N -1.146 119.311 120.400 0.094 0.000 2.007 29 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 29 K C 2.134 178.729 176.600 -0.008 0.000 1.047 29 K CA 1.908 58.204 56.287 0.016 0.000 0.937 29 K CB -0.497 32.044 32.500 0.067 0.000 0.718 29 K HN 0.433 nan 8.250 nan 0.000 0.438 30 T N -1.650 112.916 114.554 0.021 0.000 3.043 30 T HA 0.042 4.392 4.350 -0.000 0.000 0.263 30 T C 0.581 175.288 174.700 0.012 0.000 1.094 30 T CA -0.056 62.052 62.100 0.014 0.000 1.127 30 T CB 0.118 68.999 68.868 0.023 0.000 0.905 30 T HN 0.076 nan 8.240 nan 0.000 0.490 31 R N 0.416 120.932 120.500 0.027 0.000 3.654 31 R HA -0.085 4.255 4.340 -0.000 0.000 0.302 31 R C 0.475 176.804 176.300 0.049 0.000 1.166 31 R CA 0.586 56.712 56.100 0.043 0.000 0.810 31 R CB -2.747 27.563 30.300 0.017 0.000 1.323 31 R HN 0.666 nan 8.270 nan 0.000 0.478 32 G N 1.425 110.258 108.800 0.055 0.000 2.508 32 G HA2 0.268 4.228 3.960 -0.000 0.000 0.301 32 G HA3 0.268 4.228 3.960 -0.000 0.000 0.301 32 G C 0.375 175.313 174.900 0.063 0.000 0.965 32 G CA -0.383 44.745 45.100 0.048 0.000 1.339 32 G HN 0.111 nan 8.290 nan 0.000 0.455 33 R N 1.514 122.044 120.500 0.049 0.000 2.441 33 R HA 0.412 4.752 4.340 -0.000 0.000 0.284 33 R C 0.146 176.470 176.300 0.041 0.000 1.070 33 R CA -0.230 55.902 56.100 0.053 0.000 1.047 33 R CB 1.177 31.490 30.300 0.022 0.000 1.016 33 R HN 0.463 nan 8.270 nan 0.000 0.477 34 K N 3.420 123.852 120.400 0.052 0.000 2.541 34 K HA 0.192 4.512 4.320 -0.000 0.000 0.250 34 K C -1.304 175.325 176.600 0.047 0.000 0.950 34 K CA -0.855 55.456 56.287 0.041 0.000 0.805 34 K CB 1.251 33.776 32.500 0.042 0.000 1.166 34 K HN 0.273 nan 8.250 nan 0.000 0.430 35 L N 5.568 126.812 121.223 0.035 0.000 2.410 35 L HA 0.160 4.500 4.340 -0.000 0.000 0.273 35 L C -0.004 176.899 176.870 0.054 0.000 1.152 35 L CA 0.533 55.403 54.840 0.050 0.000 0.855 35 L CB 0.557 42.637 42.059 0.035 0.000 1.129 35 L HN 0.897 nan 8.230 nan 0.000 0.463 36 L N 3.773 125.039 121.223 0.072 0.000 2.347 36 L HA 0.343 4.683 4.340 -0.000 0.000 0.196 36 L C 0.429 177.340 176.870 0.068 0.000 1.072 36 L CA 0.055 54.933 54.840 0.063 0.000 0.817 36 L CB 0.074 42.171 42.059 0.062 0.000 1.029 36 L HN 0.568 nan 8.230 nan 0.000 0.478 37 R N -0.905 119.647 120.500 0.088 0.000 2.604 37 R HA 0.464 4.804 4.340 -0.000 0.000 0.281 37 R C -1.790 174.610 176.300 0.166 0.000 1.020 37 R CA -0.353 55.805 56.100 0.096 0.000 0.899 37 R CB 2.471 32.802 30.300 0.052 0.000 1.205 37 R HN -0.179 nan 8.270 nan 0.000 0.450 38 F N 1.935 121.881 119.950 -0.007 0.000 2.585 38 F HA 0.529 5.055 4.527 -0.000 0.000 0.319 38 F C -1.364 174.457 175.800 0.034 0.000 1.165 38 F CA -0.386 57.611 58.000 -0.004 0.000 0.949 38 F CB 1.765 40.735 39.000 -0.049 0.000 1.218 38 F HN 0.553 nan 8.300 nan 0.000 0.453 39 N N 3.155 121.905 118.700 0.082 0.000 2.308 39 N HA 0.831 5.571 4.740 -0.000 0.000 0.283 39 N C -1.068 174.510 175.510 0.114 0.000 1.105 39 N CA -1.050 52.085 53.050 0.141 0.000 0.840 39 N CB 2.505 41.020 38.487 0.047 0.000 1.633 39 N HN 0.896 nan 8.380 nan 0.000 0.476 40 G N 0.802 109.706 108.800 0.174 0.000 2.322 40 G HA2 0.370 4.330 3.960 -0.000 0.000 0.295 40 G HA3 0.370 4.330 3.960 -0.000 0.000 0.295 40 G C -3.151 171.709 174.900 -0.066 0.000 1.369 40 G CA -0.659 44.386 45.100 -0.092 0.000 0.821 40 G HN 0.345 nan 8.290 nan 0.000 0.536 41 P HA 0.561 nan 4.420 nan 0.000 0.274 41 P C 0.059 177.181 177.300 -0.296 0.000 1.237 41 P CA -0.491 62.298 63.100 -0.518 0.000 0.793 41 P CB 1.369 32.815 31.700 -0.423 0.000 0.977 42 V N -2.061 117.666 119.914 -0.311 0.000 3.103 42 V HA 0.762 4.882 4.120 -0.000 0.000 0.318 42 V C -2.662 173.361 176.094 -0.119 0.000 1.114 42 V CA -2.595 59.606 62.300 -0.166 0.000 1.020 42 V CB 0.789 32.531 31.823 -0.134 0.000 1.085 42 V HN 0.344 nan 8.190 nan 0.000 0.446 43 P HA 0.452 nan 4.420 nan 0.000 0.282 43 P C -2.701 174.590 177.300 -0.016 0.000 1.249 43 P CA -1.345 61.733 63.100 -0.035 0.000 0.806 43 P CB -0.048 31.640 31.700 -0.020 0.000 0.984 44 P HA 0.185 nan 4.420 nan 0.000 0.271 44 P C -2.378 174.883 177.300 -0.065 0.000 1.218 44 P CA -0.915 62.164 63.100 -0.034 0.000 0.780 44 P CB -0.325 31.373 31.700 -0.003 0.000 0.901 45 P HA 0.000 nan 4.420 nan 0.000 0.000 45 P CA 0.000 62.984 63.100 -0.194 0.000 0.000 45 P CB 0.000 31.427 31.700 -0.454 0.000 0.000