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 1q01_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDNKPPKKGP PNGcFGHKID RIGSHSGLGc NKVDDNKG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.915 3.960 -0.075 0.000 0.244 1 G C 0.000 174.954 174.900 0.090 0.000 0.946 1 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 2 D N -1.139 119.291 120.400 0.051 0.000 4.271 2 D HA -0.410 4.253 4.640 0.039 0.000 0.214 2 D C 0.612 176.944 176.300 0.053 0.000 1.148 2 D CA 2.438 56.474 54.000 0.059 0.000 2.322 2 D CB -1.270 39.581 40.800 0.085 0.000 1.183 2 D HN 0.093 8.475 8.370 0.021 0.000 0.405 3 N N 0.548 119.291 118.700 0.072 0.000 2.300 3 N HA -0.104 4.658 4.740 0.035 0.000 0.179 3 N C -0.344 175.189 175.510 0.039 0.000 1.016 3 N CA 1.247 54.326 53.050 0.049 0.000 0.876 3 N CB 0.980 39.497 38.487 0.049 0.000 0.979 3 N HN -0.031 8.363 8.380 0.114 0.054 0.432 4 K N 1.377 121.804 120.400 0.046 0.000 2.356 4 K HA 0.428 4.759 4.320 0.019 0.000 0.243 4 K C -2.222 174.387 176.600 0.015 0.000 1.072 4 K CA -3.093 53.209 56.287 0.026 0.000 1.014 4 K CB 0.362 32.877 32.500 0.025 0.000 1.523 4 K HN -0.568 7.626 8.250 0.069 0.098 0.455 5 P HA 0.169 4.595 4.420 0.010 0.000 0.275 5 P C -1.748 175.556 177.300 0.006 0.000 1.276 5 P CA -1.701 61.404 63.100 0.009 0.000 0.782 5 P CB -0.828 30.877 31.700 0.008 0.000 0.851 6 P HA 0.079 4.502 4.420 0.005 0.000 0.273 6 P C -0.708 176.596 177.300 0.007 0.000 1.250 6 P CA -0.893 62.214 63.100 0.011 0.000 0.793 6 P CB 0.832 32.550 31.700 0.031 0.000 1.011 7 K N 0.131 120.533 120.400 0.003 0.000 2.286 7 K HA -0.137 4.179 4.320 -0.007 0.000 0.256 7 K C 0.082 176.677 176.600 -0.008 0.000 0.999 7 K CA 0.110 56.393 56.287 -0.007 0.000 0.908 7 K CB 0.443 32.930 32.500 -0.022 0.000 0.981 7 K HN 0.006 8.259 8.250 0.006 0.000 0.500 8 K N -0.542 119.851 120.400 -0.013 0.000 2.218 8 K HA -0.224 4.091 4.320 -0.008 0.000 0.250 8 K C 0.313 176.903 176.600 -0.016 0.000 1.024 8 K CA 0.214 56.494 56.287 -0.012 0.000 0.842 8 K CB -0.137 32.355 32.500 -0.014 0.000 1.041 8 K HN -0.014 8.227 8.250 -0.015 0.000 0.522 9 G N -0.448 108.344 108.800 -0.014 0.000 2.272 9 G HA2 -0.056 3.896 3.960 -0.014 0.000 0.274 9 G HA3 -0.056 3.896 3.960 -0.015 0.000 0.274 9 G C -1.128 173.757 174.900 -0.026 0.000 1.136 9 G CA -1.199 43.892 45.100 -0.017 0.000 1.098 9 G HN 0.036 8.319 8.290 -0.012 0.000 0.425 10 P HA 0.227 4.608 4.420 -0.065 0.000 0.274 10 P C -1.061 176.218 177.300 -0.036 0.000 1.260 10 P CA -1.755 61.315 63.100 -0.050 0.000 0.793 10 P CB -0.577 31.087 31.700 -0.059 0.000 1.048 11 P HA -0.120 4.290 4.420 -0.017 0.000 0.235 11 P C -1.104 176.188 177.300 -0.014 0.000 1.720 11 P CA -0.279 62.810 63.100 -0.019 0.000 1.003 11 P CB -2.199 29.494 31.700 -0.011 0.000 1.968 12 N N 0.839 119.528 118.700 -0.019 0.000 3.107 12 N HA -0.373 4.353 4.740 -0.024 0.000 0.284 12 N C -1.137 174.360 175.510 -0.023 0.000 1.807 12 N CA 1.484 54.522 53.050 -0.020 0.000 1.776 12 N CB 0.048 38.525 38.487 -0.015 0.000 0.810 12 N HN 0.337 8.637 8.380 -0.021 0.067 0.519 13 G N -0.141 108.637 108.800 -0.037 0.000 2.352 13 G HA2 -0.103 3.821 3.960 -0.060 0.000 0.302 13 G HA3 -0.103 3.838 3.960 -0.032 0.000 0.302 13 G C -1.153 173.691 174.900 -0.095 0.000 1.370 13 G CA -0.475 44.593 45.100 -0.053 0.000 0.918 13 G HN -0.280 7.986 8.290 -0.041 0.000 0.610 14 c N -1.248 117.247 118.600 -0.175 0.000 2.978 14 c HA 0.109 4.491 4.570 -0.313 0.000 0.253 14 c C 0.319 174.271 174.090 -0.230 0.000 1.533 14 c CA -1.171 54.940 56.329 -0.363 0.000 1.858 14 c CB 0.344 42.411 42.510 -0.738 0.000 2.015 14 c HN -0.022 8.113 8.230 -0.158 0.000 0.643 15 F N -0.331 119.620 119.950 0.001 0.000 2.633 15 F HA -0.065 4.452 4.527 -0.015 0.000 0.338 15 F C 0.857 176.661 175.800 0.006 0.000 1.206 15 F CA -1.609 56.389 58.000 -0.004 0.000 1.378 15 F CB -0.298 38.700 39.000 -0.004 0.000 1.116 15 F HN -0.123 7.453 8.300 -1.206 0.000 0.615 16 G N -2.144 106.820 108.800 0.273 0.000 2.661 16 G HA2 -0.248 3.727 3.960 0.024 0.000 0.272 16 G HA3 -0.248 3.743 3.960 0.051 0.000 0.272 16 G C -0.506 174.536 174.900 0.237 0.000 1.296 16 G CA 0.048 45.223 45.100 0.125 0.000 0.998 16 G HN 0.065 8.492 8.290 0.227 0.000 0.553 17 H N -0.576 118.547 119.070 0.089 0.000 2.654 17 H HA -0.125 4.490 4.556 0.099 0.000 0.376 17 H C 1.263 176.600 175.328 0.015 0.000 1.503 17 H CA -0.291 55.797 56.048 0.065 0.000 1.464 17 H CB 0.618 30.403 29.762 0.039 0.000 1.565 17 H HN 0.262 8.507 8.280 -0.058 0.000 0.614 18 K N 0.052 120.527 120.400 0.126 0.000 3.173 18 K HA 0.054 4.356 4.320 -0.031 0.000 0.255 18 K C -0.258 176.354 176.600 0.020 0.000 1.235 18 K CA 0.287 56.584 56.287 0.017 0.000 1.250 18 K CB -2.199 30.294 32.500 -0.013 0.000 1.382 18 K HN 0.381 8.698 8.250 0.111 0.000 0.421 19 I N -0.950 119.648 120.570 0.047 0.000 2.584 19 I HA -0.223 3.965 4.170 0.030 0.000 0.255 19 I C -0.026 176.095 176.117 0.006 0.000 1.145 19 I CA 1.539 62.859 61.300 0.034 0.000 1.462 19 I CB 0.214 38.245 38.000 0.051 0.000 1.102 19 I HN -0.636 7.525 8.210 0.074 0.093 0.433 20 D N 0.499 120.894 120.400 -0.009 0.000 2.304 20 D HA -0.091 4.542 4.640 -0.012 0.000 0.250 20 D C -0.832 175.450 176.300 -0.030 0.000 1.107 20 D CA 0.440 54.428 54.000 -0.020 0.000 0.885 20 D CB 1.127 41.908 40.800 -0.030 0.000 1.192 20 D HN -0.248 8.116 8.370 -0.010 0.000 0.436 21 R N 3.297 123.783 120.500 -0.022 0.000 2.410 21 R HA 0.083 4.408 4.340 -0.026 0.000 0.288 21 R C -0.112 176.173 176.300 -0.027 0.000 1.051 21 R CA -0.056 56.030 56.100 -0.023 0.000 1.021 21 R CB 0.396 30.688 30.300 -0.015 0.000 1.032 21 R HN 0.141 8.402 8.270 -0.016 0.000 0.481 22 I N -0.840 119.713 120.570 -0.029 0.000 8.632 22 I HA -0.344 3.810 4.170 -0.027 0.000 0.126 22 I C -0.603 175.493 176.117 -0.035 0.000 1.745 22 I CA 0.493 61.777 61.300 -0.027 0.000 2.187 22 I CB -0.223 37.767 38.000 -0.017 0.000 3.663 22 I HN 0.144 8.336 8.210 -0.029 0.000 0.213 23 G N -0.426 108.359 108.800 -0.025 0.000 2.225 23 G HA2 0.018 3.973 3.960 -0.007 0.000 0.184 23 G HA3 0.018 3.950 3.960 -0.045 0.000 0.184 23 G C -1.548 173.351 174.900 -0.002 0.000 2.549 23 G CA -0.681 44.406 45.100 -0.021 0.000 0.925 23 G HN -0.086 8.193 8.290 -0.018 0.000 0.550 24 S N 3.310 119.023 115.700 0.022 0.000 2.349 24 S HA -0.263 4.221 4.470 0.025 0.000 0.216 24 S C 0.560 175.219 174.600 0.099 0.000 1.033 24 S CA 1.580 59.804 58.200 0.040 0.000 1.021 24 S CB 0.125 63.339 63.200 0.023 0.000 0.968 24 S HN 0.096 8.417 8.310 0.018 0.000 0.426 25 H N 0.754 119.817 119.070 -0.012 0.000 2.253 25 H HA -0.076 4.482 4.556 0.004 0.000 0.299 25 H C 0.107 175.432 175.328 -0.005 0.000 1.064 25 H CA 0.824 56.871 56.048 -0.003 0.000 1.264 25 H CB 0.620 30.383 29.762 0.001 0.000 1.371 25 H HN -0.042 8.337 8.280 0.165 0.000 0.493 26 S N -1.946 113.779 115.700 0.042 0.000 2.617 26 S HA -0.045 4.373 4.470 -0.086 0.000 0.259 26 S C -0.813 173.718 174.600 -0.114 0.000 1.301 26 S CA 0.092 58.255 58.200 -0.062 0.000 0.984 26 S CB 1.451 64.617 63.200 -0.057 0.000 0.954 26 S HN -0.376 7.998 8.310 0.106 0.000 0.572 27 G N -0.591 108.044 108.800 -0.275 0.000 4.341 27 G HA2 0.179 3.949 3.960 -0.316 0.000 0.252 27 G HA3 0.179 3.930 3.960 -0.348 0.000 0.252 27 G C -1.204 172.981 174.900 -1.192 0.000 2.181 27 G CA 0.052 44.873 45.100 -0.465 0.000 0.602 27 G HN -0.075 8.044 8.290 -0.284 0.000 0.346 28 L N -0.322 120.381 121.223 -0.867 0.000 2.473 28 L HA -0.335 3.128 4.340 -1.462 0.000 0.265 28 L C 0.979 177.464 176.870 -0.642 0.000 1.243 28 L CA 0.789 55.095 54.840 -0.890 0.000 0.822 28 L CB -0.167 41.749 42.059 -0.237 0.000 1.101 28 L HN -0.295 7.650 8.230 -0.474 0.000 0.507 29 G N -2.270 106.486 108.800 -0.073 0.000 2.587 29 G HA2 -0.194 3.876 3.960 0.123 0.000 0.216 29 G HA3 -0.194 3.781 3.960 0.026 0.000 0.216 29 G C -0.995 174.155 174.900 0.418 0.000 1.124 29 G CA -0.670 44.515 45.100 0.142 0.000 0.858 29 G HN 0.668 8.973 8.290 0.205 0.109 0.523 30 c N -0.458 118.423 118.600 0.468 0.000 2.467 30 c HA -0.022 4.709 4.570 0.269 0.000 0.279 30 c C 0.294 174.482 174.090 0.163 0.000 1.347 30 c CA 0.619 57.134 56.329 0.309 0.000 1.748 30 c CB -0.212 42.454 42.510 0.260 0.000 1.977 30 c HN -0.266 8.263 8.230 0.499 0.000 0.501 31 N N -1.052 117.696 118.700 0.081 0.000 2.492 31 N HA 0.116 4.843 4.740 -0.022 0.000 0.289 31 N C -1.353 174.116 175.510 -0.068 0.000 1.133 31 N CA 0.022 53.020 53.050 -0.086 0.000 0.961 31 N CB 1.869 40.108 38.487 -0.414 0.000 1.186 31 N HN -0.134 8.324 8.380 0.131 0.000 0.493 32 K N 0.257 120.625 120.400 -0.053 0.000 2.090 32 K HA 0.142 4.451 4.320 -0.018 0.000 0.249 32 K C -0.558 176.011 176.600 -0.052 0.000 0.995 32 K CA -0.278 55.989 56.287 -0.033 0.000 0.914 32 K CB 0.878 33.369 32.500 -0.015 0.000 1.057 32 K HN 0.029 8.249 8.250 -0.050 0.000 0.462 33 V N -1.486 118.407 119.914 -0.035 0.000 3.345 33 V HA 0.352 4.444 4.120 -0.047 0.000 0.308 33 V C 0.222 176.302 176.094 -0.023 0.000 1.168 33 V CA -2.047 60.232 62.300 -0.035 0.000 1.024 33 V CB 1.161 32.967 31.823 -0.029 0.000 1.211 33 V HN -0.112 8.065 8.190 -0.023 0.000 0.461 34 D N 1.964 122.353 120.400 -0.020 0.000 3.085 34 D HA 0.142 4.774 4.640 -0.013 0.000 0.243 34 D C -1.642 174.652 176.300 -0.010 0.000 1.232 34 D CA 0.558 54.550 54.000 -0.014 0.000 0.913 34 D CB -0.772 40.020 40.800 -0.012 0.000 1.108 34 D HN 0.147 8.504 8.370 -0.021 0.000 0.468 35 D N -1.659 118.736 120.400 -0.009 0.000 2.759 35 D HA 0.067 4.703 4.640 -0.006 0.000 0.321 35 D C -1.465 174.833 176.300 -0.004 0.000 1.267 35 D CA -0.843 53.153 54.000 -0.006 0.000 0.933 35 D CB 1.953 42.749 40.800 -0.007 0.000 1.431 35 D HN -0.683 7.592 8.370 -0.011 0.089 0.504 36 N N 0.231 118.930 118.700 -0.003 0.000 2.345 36 N HA -0.194 4.546 4.740 -0.001 0.000 0.243 36 N C -0.630 174.881 175.510 0.001 0.000 1.246 36 N CA 1.252 54.301 53.050 -0.001 0.000 0.863 36 N CB 0.623 39.110 38.487 0.000 0.000 1.096 36 N HN 0.106 8.484 8.380 -0.003 0.000 0.446 37 K N 0.988 121.390 120.400 0.003 0.000 2.499 37 K HA 0.259 4.583 4.320 0.008 0.000 0.284 37 K C -1.684 174.920 176.600 0.007 0.000 1.039 37 K CA -0.839 55.452 56.287 0.006 0.000 0.873 37 K CB 1.480 33.983 32.500 0.005 0.000 1.545 37 K HN -0.027 8.224 8.250 0.002 0.000 0.402 38 G N 0.000 108.806 108.800 0.011 0.000 0.000 38 G HA2 0.000 nan 3.960 nan 0.000 0.000 38 G HA3 0.000 3.967 3.960 0.012 0.000 0.000 38 G CA 0.000 45.106 45.100 0.010 0.000 0.000 38 G HN 0.000 8.298 8.290 0.014 0.000 0.000