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 2v5p_1_D DATA FIRST_RESID 6 DATA SEQUENCE ETLcGGELVD TLQFVcGDRG FYFSXXXXXX XXXXRGIVEE ccFRScDLAL DATA SEQUENCE LETYcATP 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.601 176.600 0.001 0.000 1.382 6 E CA 0.000 56.401 56.400 0.002 0.000 0.976 6 E CB 0.000 29.703 29.700 0.004 0.000 0.812 7 T N 0.649 115.197 114.554 -0.009 0.000 2.913 7 T HA 0.672 5.023 4.350 0.001 0.000 0.287 7 T C 0.392 175.080 174.700 -0.019 0.000 1.008 7 T CA -0.775 61.316 62.100 -0.016 0.000 1.067 7 T CB 0.729 69.573 68.868 -0.039 0.000 0.996 7 T HN 0.308 nan 8.240 nan 0.000 0.513 8 L N 1.641 122.854 121.223 -0.017 0.000 2.457 8 L HA 0.473 4.813 4.340 0.001 0.000 0.252 8 L C -0.502 176.353 176.870 -0.024 0.000 1.132 8 L CA -0.765 54.065 54.840 -0.017 0.000 0.938 8 L CB 0.349 42.406 42.059 -0.003 0.000 1.246 8 L HN 0.699 nan 8.230 nan 0.000 0.476 9 c N 0.495 119.071 118.600 -0.041 0.000 2.531 9 c HA 0.949 5.520 4.570 0.001 0.000 0.369 9 c C 1.353 175.419 174.090 -0.040 0.000 1.258 9 c CA 0.343 56.640 56.329 -0.054 0.000 1.876 9 c CB 1.276 43.729 42.510 -0.094 0.000 2.256 9 c HN 1.033 nan 8.230 nan 0.000 0.510 10 G N 1.102 109.877 108.800 -0.041 0.000 2.528 10 G HA2 -0.047 3.913 3.960 0.001 0.000 0.262 10 G HA3 -0.047 3.913 3.960 0.001 0.000 0.262 10 G C 0.925 175.820 174.900 -0.007 0.000 1.200 10 G CA 0.426 45.508 45.100 -0.029 0.000 0.951 10 G HN 1.609 nan 8.290 nan 0.000 0.566 11 G N -0.387 108.410 108.800 -0.005 0.000 2.534 11 G HA2 0.186 4.147 3.960 0.001 0.000 0.217 11 G HA3 0.186 4.147 3.960 0.001 0.000 0.217 11 G C 1.334 176.234 174.900 0.001 0.000 1.128 11 G CA 1.470 46.576 45.100 0.009 0.000 0.784 11 G HN 0.772 nan 8.290 nan 0.000 0.542 12 E N -0.599 119.593 120.200 -0.013 0.000 2.347 12 E HA -0.001 4.350 4.350 0.001 0.000 0.196 12 E C 2.145 178.731 176.600 -0.023 0.000 1.008 12 E CA 0.117 56.503 56.400 -0.024 0.000 0.852 12 E CB 0.070 29.752 29.700 -0.029 0.000 0.783 12 E HN 0.413 nan 8.360 nan 0.000 0.505 13 L N -0.050 121.165 121.223 -0.013 0.000 2.202 13 L HA -0.055 4.286 4.340 0.001 0.000 0.205 13 L C 2.019 178.865 176.870 -0.039 0.000 1.083 13 L CA 0.863 55.694 54.840 -0.015 0.000 0.790 13 L CB 0.167 42.233 42.059 0.011 0.000 0.942 13 L HN -0.101 nan 8.230 nan 0.000 0.452 14 V N -0.251 119.665 119.914 0.003 0.000 2.358 14 V HA -0.228 3.893 4.120 0.001 0.000 0.246 14 V C 2.145 178.209 176.094 -0.051 0.000 1.047 14 V CA 1.865 64.170 62.300 0.009 0.000 1.035 14 V CB -0.783 31.116 31.823 0.127 0.000 0.658 14 V HN 0.409 nan 8.190 nan 0.000 0.452 15 D N 0.172 120.563 120.400 -0.015 0.000 2.178 15 D HA -0.120 4.521 4.640 0.001 0.000 0.201 15 D C 2.257 178.550 176.300 -0.012 0.000 0.980 15 D CA 1.795 55.791 54.000 -0.007 0.000 0.842 15 D CB -0.179 40.610 40.800 -0.019 0.000 0.948 15 D HN 0.438 nan 8.370 nan 0.000 0.472 16 T N 0.787 115.319 114.554 -0.036 0.000 2.942 16 T HA 0.004 4.355 4.350 0.001 0.000 0.265 16 T C 2.267 176.950 174.700 -0.028 0.000 1.062 16 T CA 0.198 62.311 62.100 0.022 0.000 1.139 16 T CB -0.023 68.848 68.868 0.006 0.000 0.883 16 T HN 0.088 nan 8.240 nan 0.000 0.468 17 L N 1.439 122.503 121.223 -0.265 0.000 1.989 17 L HA -0.205 4.136 4.340 0.001 0.000 0.211 17 L C 3.054 179.647 176.870 -0.461 0.000 1.071 17 L CA 1.615 56.085 54.840 -0.617 0.000 0.749 17 L CB -0.606 40.563 42.059 -1.482 0.000 0.890 17 L HN 0.408 nan 8.230 nan 0.000 0.431 18 Q N -1.268 118.371 119.800 -0.268 0.000 2.297 18 Q HA -0.220 4.121 4.340 0.001 0.000 0.204 18 Q C 2.120 178.197 176.000 0.129 0.000 0.962 18 Q CA 1.309 57.186 55.803 0.124 0.000 0.879 18 Q CB -0.560 28.337 28.738 0.265 0.000 0.947 18 Q HN 0.445 nan 8.270 nan 0.000 0.462 19 F N 1.674 121.599 119.950 -0.043 0.000 2.234 19 F HA -0.069 4.459 4.527 0.001 0.000 0.299 19 F C 1.619 177.408 175.800 -0.018 0.000 1.087 19 F CA 0.806 58.792 58.000 -0.024 0.000 1.340 19 F CB 0.129 39.109 39.000 -0.034 0.000 1.031 19 F HN -0.101 nan 8.300 nan 0.000 0.500 20 V N -1.467 118.350 119.914 -0.161 0.000 2.492 20 V HA -0.163 3.958 4.120 0.001 0.000 0.241 20 V C 2.423 178.448 176.094 -0.115 0.000 1.041 20 V CA 1.445 63.610 62.300 -0.225 0.000 1.057 20 V CB -0.621 31.134 31.823 -0.114 0.000 0.711 20 V HN 0.425 nan 8.190 nan 0.000 0.468 21 c N -0.135 118.452 118.600 -0.022 0.000 2.544 21 c HA 0.448 5.018 4.570 0.001 0.000 0.280 21 c C 2.147 176.273 174.090 0.060 0.000 1.295 21 c CA 0.491 56.857 56.329 0.061 0.000 1.702 21 c CB -0.976 41.663 42.510 0.215 0.000 2.090 21 c HN 0.820 nan 8.230 nan 0.000 0.493 22 G N 1.322 110.184 108.800 0.103 0.000 2.561 22 G HA2 -0.333 3.628 3.960 0.001 0.000 0.289 22 G HA3 -0.333 3.628 3.960 0.001 0.000 0.289 22 G C 0.291 175.221 174.900 0.051 0.000 1.169 22 G CA 0.875 46.020 45.100 0.074 0.000 0.980 22 G HN 0.370 nan 8.290 nan 0.000 0.550 23 D N 0.762 121.172 120.400 0.016 0.000 2.312 23 D HA 0.039 4.680 4.640 0.001 0.000 0.211 23 D C 2.546 178.831 176.300 -0.025 0.000 0.964 23 D CA 0.835 54.831 54.000 -0.007 0.000 0.877 23 D CB -0.165 40.630 40.800 -0.008 0.000 0.924 23 D HN 0.479 nan 8.370 nan 0.000 0.515 24 R N 0.161 120.653 120.500 -0.014 0.000 2.092 24 R HA 0.144 4.485 4.340 0.001 0.000 0.231 24 R C 1.188 177.447 176.300 -0.069 0.000 1.119 24 R CA 0.911 56.996 56.100 -0.025 0.000 0.970 24 R CB -0.115 30.184 30.300 -0.002 0.000 0.864 24 R HN 0.184 nan 8.270 nan 0.000 0.440 25 G N 0.050 108.811 108.800 -0.064 0.000 2.746 25 G HA2 -0.191 3.770 3.960 0.001 0.000 0.685 25 G HA3 -0.191 3.770 3.960 0.001 0.000 0.685 25 G C -0.540 174.271 174.900 -0.148 0.000 1.350 25 G CA -0.330 44.639 45.100 -0.218 0.000 0.837 25 G HN 0.290 nan 8.290 nan 0.000 0.564 26 F N -2.071 117.700 119.950 -0.299 0.000 2.643 26 F HA 0.887 5.415 4.527 0.002 0.000 0.314 26 F C -0.360 175.143 175.800 -0.495 0.000 1.096 26 F CA -1.916 55.897 58.000 -0.313 0.000 0.953 26 F CB 0.735 39.596 39.000 -0.232 0.000 1.345 26 F HN 0.612 nan 8.300 nan 0.000 0.468 27 Y N -0.363 119.954 120.300 0.028 0.000 2.719 27 Y HA 0.610 5.161 4.550 0.001 0.000 0.335 27 Y C 0.013 175.731 175.900 -0.302 0.000 1.198 27 Y CA -0.602 57.467 58.100 -0.052 0.000 1.274 27 Y CB 0.757 39.293 38.460 0.126 0.000 1.500 27 Y HN 0.542 nan 8.280 nan 0.000 0.616 28 F N -1.148 119.013 119.950 0.351 0.000 2.838 28 F HA 0.378 4.905 4.527 0.001 0.000 0.329 28 F C 0.002 175.869 175.800 0.112 0.000 1.116 28 F CA -0.103 57.970 58.000 0.122 0.000 1.155 28 F CB 0.571 39.630 39.000 0.099 0.000 1.106 28 F HN 0.167 nan 8.300 nan 0.000 0.538 41 G N -0.257 108.597 108.800 0.089 0.000 2.816 41 G HA2 0.479 4.440 3.960 0.001 0.000 0.288 41 G HA3 0.479 4.440 3.960 0.001 0.000 0.288 41 G C 0.128 175.040 174.900 0.019 0.000 1.334 41 G CA -0.666 44.495 45.100 0.102 0.000 0.978 41 G HN 0.563 nan 8.290 nan 0.000 0.493 42 I N 0.005 120.427 120.570 -0.247 0.000 2.439 42 I HA -0.100 4.071 4.170 0.001 0.000 0.251 42 I C 2.275 178.358 176.117 -0.056 0.000 1.139 42 I CA 0.851 61.904 61.300 -0.412 0.000 1.438 42 I CB 0.162 37.635 38.000 -0.879 0.000 1.085 42 I HN 0.196 nan 8.210 nan 0.000 0.427 43 V N 0.632 120.577 119.914 0.052 0.000 2.515 43 V HA -0.230 3.891 4.120 0.001 0.000 0.250 43 V C 2.190 178.467 176.094 0.304 0.000 1.058 43 V CA 1.792 64.181 62.300 0.149 0.000 1.064 43 V CB -0.853 31.064 31.823 0.157 0.000 0.675 43 V HN 0.447 nan 8.190 nan 0.000 0.461 44 E N -0.080 120.253 120.200 0.221 0.000 2.152 44 E HA -0.193 4.158 4.350 0.001 0.000 0.192 44 E C 2.204 178.904 176.600 0.167 0.000 0.983 44 E CA 1.038 57.536 56.400 0.164 0.000 0.818 44 E CB 0.051 29.693 29.700 -0.097 0.000 0.758 44 E HN 0.683 nan 8.360 nan 0.000 0.467 45 E N -0.770 119.506 120.200 0.127 0.000 2.190 45 E HA -0.052 4.299 4.350 0.001 0.000 0.191 45 E C 1.310 177.976 176.600 0.110 0.000 0.978 45 E CA 0.645 57.116 56.400 0.118 0.000 0.839 45 E CB 0.343 30.131 29.700 0.146 0.000 0.787 45 E HN 0.193 nan 8.360 nan 0.000 0.473 46 c N -1.279 117.379 118.600 0.097 0.000 3.270 46 c HA 0.249 4.820 4.570 0.001 0.000 0.369 46 c C 2.317 176.440 174.090 0.055 0.000 1.326 46 c CA -0.548 55.822 56.329 0.068 0.000 1.846 46 c CB -0.427 42.109 42.510 0.044 0.000 2.534 46 c HN 0.638 nan 8.230 nan 0.000 0.649 47 c N -0.323 118.321 118.600 0.073 0.000 2.469 47 c HA 0.279 4.850 4.570 0.001 0.000 0.309 47 c C 2.289 176.359 174.090 -0.032 0.000 1.385 47 c CA 0.517 56.847 56.329 0.001 0.000 1.890 47 c CB -1.413 41.076 42.510 -0.034 0.000 2.245 47 c HN 0.521 nan 8.230 nan 0.000 0.530 48 F N 1.606 121.558 119.950 0.003 0.000 2.293 48 F HA 0.142 4.669 4.527 0.001 0.000 0.300 48 F C 2.086 177.891 175.800 0.008 0.000 1.086 48 F CA 1.234 59.237 58.000 0.005 0.000 1.375 48 F CB -0.029 38.975 39.000 0.007 0.000 1.045 48 F HN 0.241 nan 8.300 nan 0.000 0.516 49 R N -1.385 119.224 120.500 0.181 0.000 3.415 49 R HA 0.502 4.843 4.340 0.001 0.000 0.229 49 R C -0.683 175.659 176.300 0.069 0.000 1.651 49 R CA -0.477 55.688 56.100 0.108 0.000 0.998 49 R CB 0.801 31.163 30.300 0.104 0.000 1.805 49 R HN -0.087 nan 8.270 nan 0.000 0.534 50 S N -0.046 115.689 115.700 0.058 0.000 2.532 50 S HA 0.638 5.108 4.470 0.001 0.000 0.299 50 S C -0.273 174.357 174.600 0.050 0.000 1.105 50 S CA -0.931 57.296 58.200 0.045 0.000 1.018 50 S CB 1.092 64.311 63.200 0.032 0.000 1.021 50 S HN 0.756 nan 8.310 nan 0.000 0.483 51 c N 0.844 119.474 118.600 0.050 0.000 2.973 51 c HA 0.950 5.521 4.570 0.001 0.000 0.329 51 c C -0.452 173.666 174.090 0.047 0.000 1.327 51 c CA -0.856 55.506 56.329 0.056 0.000 1.632 51 c CB 0.576 43.131 42.510 0.075 0.000 2.098 51 c HN 0.969 nan 8.230 nan 0.000 0.469 52 D N 0.139 120.568 120.400 0.048 0.000 2.440 52 D HA 0.449 5.090 4.640 0.001 0.000 0.258 52 D C 0.629 176.957 176.300 0.047 0.000 1.092 52 D CA -0.941 53.084 54.000 0.042 0.000 1.016 52 D CB 0.545 41.365 40.800 0.034 0.000 1.141 52 D HN 0.498 nan 8.370 nan 0.000 0.552 53 L N -0.261 120.987 121.223 0.042 0.000 2.465 53 L HA 0.018 4.359 4.340 0.001 0.000 0.224 53 L C 2.174 179.065 176.870 0.034 0.000 1.145 53 L CA 0.942 55.807 54.840 0.042 0.000 0.834 53 L CB -0.476 41.608 42.059 0.042 0.000 0.944 53 L HN 0.619 nan 8.230 nan 0.000 0.451 54 A N 0.001 122.840 122.820 0.032 0.000 1.898 54 A HA -0.012 4.308 4.320 0.001 0.000 0.214 54 A C 2.043 179.649 177.584 0.037 0.000 1.183 54 A CA 0.798 52.850 52.037 0.025 0.000 0.622 54 A CB -0.407 18.603 19.000 0.017 0.000 0.824 54 A HN 0.352 nan 8.150 nan 0.000 0.444 55 L N -0.574 120.682 121.223 0.055 0.000 2.650 55 L HA 0.032 4.373 4.340 0.001 0.000 0.235 55 L C 1.945 178.913 176.870 0.162 0.000 1.149 55 L CA 0.082 54.975 54.840 0.088 0.000 0.887 55 L CB -0.023 42.091 42.059 0.092 0.000 1.021 55 L HN 0.391 nan 8.230 nan 0.000 0.441 56 L N -1.100 120.198 121.223 0.125 0.000 2.467 56 L HA 0.061 4.402 4.340 0.001 0.000 0.213 56 L C 2.149 179.100 176.870 0.136 0.000 1.053 56 L CA 1.023 55.950 54.840 0.145 0.000 0.847 56 L CB 0.121 42.220 42.059 0.067 0.000 1.075 56 L HN 0.083 nan 8.230 nan 0.000 0.479 57 E N -1.422 118.821 120.200 0.072 0.000 2.482 57 E HA -0.157 4.193 4.350 0.001 0.000 0.196 57 E C 1.594 178.220 176.600 0.044 0.000 1.047 57 E CA 0.758 57.187 56.400 0.048 0.000 0.869 57 E CB 0.254 29.960 29.700 0.011 0.000 0.836 57 E HN 0.377 nan 8.360 nan 0.000 0.520 58 T N -0.984 113.585 114.554 0.026 0.000 2.995 58 T HA -0.113 4.238 4.350 0.001 0.000 0.269 58 T C 0.797 175.418 174.700 -0.132 0.000 1.091 58 T CA 0.847 62.899 62.100 -0.079 0.000 1.128 58 T CB -0.081 68.693 68.868 -0.157 0.000 0.891 58 T HN 0.260 nan 8.240 nan 0.000 0.492 59 Y N 0.368 120.707 120.300 0.066 0.000 2.466 59 Y HA 0.356 4.907 4.550 0.001 0.000 0.272 59 Y C 1.217 177.219 175.900 0.170 0.000 1.169 59 Y CA -1.042 57.128 58.100 0.118 0.000 1.285 59 Y CB -0.274 38.236 38.460 0.084 0.000 1.078 59 Y HN 0.199 nan 8.280 nan 0.000 0.523 60 c N 1.677 120.410 118.600 0.223 0.000 2.593 60 c HA 0.562 5.133 4.570 0.001 0.000 0.409 60 c C 1.077 175.275 174.090 0.181 0.000 1.304 60 c CA -1.271 55.163 56.329 0.175 0.000 2.007 60 c CB -0.703 41.864 42.510 0.095 0.000 2.614 60 c HN 0.502 nan 8.230 nan 0.000 0.585 61 A N 3.221 126.101 122.820 0.100 0.000 2.488 61 A HA 0.389 4.709 4.320 0.001 0.000 0.249 61 A C 0.699 178.338 177.584 0.093 0.000 1.083 61 A CA 0.240 52.339 52.037 0.103 0.000 0.768 61 A CB 0.132 19.006 19.000 -0.211 0.000 1.017 61 A HN 0.966 nan 8.150 nan 0.000 0.496 62 T N 4.566 119.200 114.554 0.134 0.000 2.822 62 T HA 0.289 4.639 4.350 0.001 0.000 0.288 62 T C -1.089 173.633 174.700 0.036 0.000 0.991 62 T CA -0.792 61.351 62.100 0.070 0.000 1.176 62 T CB -0.449 68.458 68.868 0.065 0.000 0.951 62 T HN 0.644 nan 8.240 nan 0.000 0.526 63 P HA 0.000 nan 4.420 nan 0.000 0.216 63 P CA 0.000 63.104 63.100 0.007 0.000 0.800 63 P CB 0.000 31.701 31.700 0.002 0.000 0.726