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 2ro4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKSTGIVRKV DELGRVVIPI ELRRTLGIAE KDALEIYVDD EKIILKKYKP DATA SEQUENCE NMT 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 M HA 0.000 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 0.893 121.296 120.400 0.004 0.000 2.804 2 K HA 0.231 4.554 4.320 0.004 0.000 0.248 2 K C -1.015 175.589 176.600 0.005 0.000 1.516 2 K CA -0.397 55.893 56.287 0.004 0.000 0.881 2 K CB 0.822 33.325 32.500 0.004 0.000 1.964 2 K HN 0.197 8.449 8.250 0.004 0.000 0.358 3 S N -1.247 114.456 115.700 0.005 0.000 2.819 3 S HA 0.164 4.638 4.470 0.007 0.000 0.299 3 S C -1.184 173.420 174.600 0.006 0.000 1.192 3 S CA -0.508 57.696 58.200 0.006 0.000 0.847 3 S CB 2.135 65.339 63.200 0.008 0.000 1.224 3 S HN -0.330 7.983 8.310 0.005 0.000 0.537 4 T N 1.373 115.931 114.554 0.007 0.000 3.173 4 T HA -0.130 4.225 4.350 0.008 0.000 0.441 4 T C -0.202 174.501 174.700 0.006 0.000 0.771 4 T CA 0.279 62.383 62.100 0.007 0.000 2.303 4 T CB -0.228 68.644 68.868 0.007 0.000 1.682 4 T HN 0.251 8.496 8.240 0.008 0.000 0.651 5 G N 0.337 109.141 108.800 0.006 0.000 2.204 5 G HA2 -0.329 3.634 3.960 0.004 0.000 0.244 5 G HA3 -0.329 3.634 3.960 0.004 0.000 0.244 5 G C -0.772 174.130 174.900 0.004 0.000 1.062 5 G CA -0.326 44.777 45.100 0.005 0.000 0.798 5 G HN -0.022 8.272 8.290 0.007 0.000 0.496 6 I N 0.319 120.892 120.570 0.004 0.000 2.359 6 I HA 0.265 4.437 4.170 0.003 0.000 0.294 6 I C -0.923 175.196 176.117 0.003 0.000 0.987 6 I CA -1.181 60.121 61.300 0.004 0.000 1.225 6 I CB 2.177 40.179 38.000 0.004 0.000 1.366 6 I HN -0.501 7.712 8.210 0.005 0.000 0.466 7 V N 8.813 128.729 119.914 0.002 0.000 2.461 7 V HA 0.127 4.247 4.120 0.001 0.000 0.275 7 V C -0.662 175.433 176.094 0.002 0.000 1.047 7 V CA 0.030 62.331 62.300 0.001 0.000 0.955 7 V CB 0.547 32.371 31.823 0.001 0.000 0.988 7 V HN 0.129 8.320 8.190 0.002 0.000 0.471 8 R N 7.386 127.887 120.500 0.001 0.000 2.854 8 R HA 0.283 4.624 4.340 0.002 0.000 0.271 8 R C -1.257 175.043 176.300 0.001 0.000 0.996 8 R CA -0.997 55.104 56.100 0.001 0.000 0.961 8 R CB 1.841 32.143 30.300 0.002 0.000 1.182 8 R HN 0.249 8.520 8.270 0.001 0.000 0.479 9 K N 2.119 122.519 120.400 0.000 0.000 2.107 9 K HA 0.241 4.561 4.320 -0.001 0.000 0.251 9 K C 0.786 177.385 176.600 -0.001 0.000 1.012 9 K CA -0.335 55.952 56.287 -0.000 0.000 0.920 9 K CB 0.619 33.119 32.500 -0.000 0.000 1.033 9 K HN 0.107 8.358 8.250 0.001 0.000 0.478 10 V N -0.199 119.714 119.914 -0.001 0.000 2.691 10 V HA -0.207 3.912 4.120 -0.001 0.000 0.180 10 V C 0.912 177.005 176.094 -0.002 0.000 1.156 10 V CA 1.667 63.966 62.300 -0.002 0.000 1.342 10 V CB 0.372 32.194 31.823 -0.003 0.000 0.916 10 V HN 0.155 8.344 8.190 -0.002 0.000 0.475 11 D N -4.256 116.142 120.400 -0.002 0.000 1.818 11 D HA -0.065 4.574 4.640 -0.002 0.000 0.138 11 D C -1.086 175.213 176.300 -0.003 0.000 1.475 11 D CA 0.671 54.670 54.000 -0.002 0.000 0.708 11 D CB -0.010 40.789 40.800 -0.002 0.000 3.175 11 D HN -0.070 8.298 8.370 -0.003 0.000 0.196 12 E N -1.807 118.391 120.200 -0.003 0.000 3.301 12 E HA -0.055 4.293 4.350 -0.003 0.000 0.279 12 E C 0.829 177.426 176.600 -0.004 0.000 1.174 12 E CA 0.181 56.579 56.400 -0.004 0.000 1.918 12 E CB -0.172 29.526 29.700 -0.003 0.000 2.084 12 E HN -0.084 8.274 8.360 -0.003 0.000 0.951 13 L N -2.185 119.035 121.223 -0.005 0.000 2.141 13 L HA 0.031 4.367 4.340 -0.006 0.000 0.209 13 L C 1.018 177.885 176.870 -0.006 0.000 1.094 13 L CA 1.576 56.413 54.840 -0.005 0.000 0.763 13 L CB 0.282 42.338 42.059 -0.006 0.000 0.908 13 L HN 0.160 8.387 8.230 -0.004 0.000 0.437 14 G N -4.192 104.605 108.800 -0.005 0.000 3.942 14 G HA2 -0.177 3.779 3.960 -0.006 0.000 0.219 14 G HA3 -0.177 3.779 3.960 -0.006 0.000 0.219 14 G C -1.115 173.783 174.900 -0.004 0.000 0.869 14 G CA -0.390 44.707 45.100 -0.005 0.000 0.851 14 G HN -0.345 7.924 8.290 -0.005 0.018 0.560 15 R N 2.486 122.984 120.500 -0.003 0.000 2.633 15 R HA -0.210 4.129 4.340 -0.002 0.000 0.357 15 R C -0.848 175.451 176.300 -0.001 0.000 0.923 15 R CA 0.634 56.732 56.100 -0.002 0.000 1.046 15 R CB -0.003 30.296 30.300 -0.002 0.000 0.924 15 R HN -0.066 8.201 8.270 -0.004 0.000 0.413 16 V N 4.750 124.664 119.914 0.000 0.000 2.539 16 V HA 0.030 4.150 4.120 0.000 0.000 0.292 16 V C -0.537 175.558 176.094 0.003 0.000 1.045 16 V CA -2.167 60.134 62.300 0.001 0.000 0.945 16 V CB 2.048 33.872 31.823 0.002 0.000 0.993 16 V HN -0.156 8.034 8.190 0.001 0.000 0.464 17 V N 9.266 129.182 119.914 0.003 0.000 2.381 17 V HA -0.160 3.962 4.120 0.004 0.000 0.257 17 V C -0.443 175.654 176.094 0.005 0.000 1.057 17 V CA 0.319 62.621 62.300 0.004 0.000 1.013 17 V CB -0.618 31.207 31.823 0.003 0.000 1.069 17 V HN -0.180 8.012 8.190 0.002 0.000 0.484 18 I N 9.040 129.615 120.570 0.007 0.000 2.533 18 I HA 0.031 4.207 4.170 0.009 0.000 0.284 18 I C -1.217 174.905 176.117 0.008 0.000 1.109 18 I CA -3.656 57.650 61.300 0.009 0.000 1.412 18 I CB -0.866 37.141 38.000 0.012 0.000 1.396 18 I HN -0.265 7.949 8.210 0.007 0.000 0.543 19 P HA 0.054 4.477 4.420 0.006 0.000 0.263 19 P C 0.441 177.746 177.300 0.008 0.000 1.175 19 P CA 0.091 63.195 63.100 0.007 0.000 0.761 19 P CB 0.788 32.493 31.700 0.008 0.000 0.794 20 I N 3.961 124.535 120.570 0.007 0.000 2.335 20 I HA -0.427 3.748 4.170 0.007 0.000 0.251 20 I C 0.969 177.090 176.117 0.007 0.000 1.129 20 I CA 2.928 64.232 61.300 0.007 0.000 1.402 20 I CB 0.285 38.288 38.000 0.006 0.000 1.069 20 I HN 0.215 8.429 8.210 0.006 0.000 0.424 21 E N -1.770 118.434 120.200 0.007 0.000 2.274 21 E HA -0.268 4.086 4.350 0.007 0.000 0.194 21 E C 1.451 178.056 176.600 0.008 0.000 0.996 21 E CA 2.616 59.021 56.400 0.007 0.000 0.840 21 E CB -1.026 28.678 29.700 0.006 0.000 0.772 21 E HN 0.116 8.455 8.360 0.007 0.025 0.491 22 L N -0.423 120.806 121.223 0.010 0.000 2.102 22 L HA -0.092 4.255 4.340 0.012 0.000 0.202 22 L C 2.285 179.163 176.870 0.014 0.000 1.076 22 L CA 2.402 57.249 54.840 0.012 0.000 0.761 22 L CB 0.153 42.220 42.059 0.013 0.000 0.921 22 L HN -0.192 7.857 8.230 0.009 0.187 0.444 23 R N -2.281 118.227 120.500 0.013 0.000 2.120 23 R HA -0.350 4.001 4.340 0.018 0.000 0.234 23 R C 1.963 178.271 176.300 0.014 0.000 1.123 23 R CA 3.153 59.262 56.100 0.015 0.000 0.975 23 R CB -0.850 29.458 30.300 0.014 0.000 0.866 23 R HN 0.126 8.403 8.270 0.012 0.000 0.446 24 R N -0.672 119.835 120.500 0.011 0.000 2.081 24 R HA -0.263 4.083 4.340 0.009 0.000 0.235 24 R C 2.044 178.350 176.300 0.009 0.000 1.131 24 R CA 3.503 59.609 56.100 0.009 0.000 0.960 24 R CB -0.343 29.962 30.300 0.008 0.000 0.856 24 R HN -0.016 8.252 8.270 0.010 0.007 0.436 25 T N 0.667 115.227 114.554 0.010 0.000 2.788 25 T HA -0.280 4.074 4.350 0.007 0.000 0.268 25 T C 1.414 176.120 174.700 0.010 0.000 1.044 25 T CA 3.721 65.826 62.100 0.009 0.000 1.139 25 T CB -0.054 68.820 68.868 0.010 0.000 0.867 25 T HN -0.438 7.611 8.240 0.010 0.197 0.454 26 L N -5.237 115.995 121.223 0.014 0.000 2.509 26 L HA 0.077 4.426 4.340 0.014 0.000 0.222 26 L C 0.128 177.008 176.870 0.017 0.000 1.123 26 L CA -0.184 54.666 54.840 0.017 0.000 0.856 26 L CB 0.217 42.290 42.059 0.024 0.000 0.985 26 L HN -0.666 7.440 8.230 0.015 0.133 0.456 27 G N -1.404 107.405 108.800 0.014 0.000 2.225 27 G HA2 -0.343 3.624 3.960 0.012 0.000 0.267 27 G HA3 -0.343 3.625 3.960 0.013 0.000 0.267 27 G C -0.161 174.750 174.900 0.018 0.000 1.024 27 G CA 1.018 46.127 45.100 0.014 0.000 0.784 27 G HN -0.718 7.374 8.290 0.013 0.206 0.507 28 I N -6.818 113.765 120.570 0.021 0.000 2.947 28 I HA 0.380 4.718 4.170 0.026 -0.152 0.314 28 I C -2.055 174.074 176.117 0.019 0.000 1.028 28 I CA -2.265 59.049 61.300 0.024 0.000 1.077 28 I CB 2.385 40.404 38.000 0.032 0.000 1.274 28 I HN -0.336 7.859 8.210 0.020 0.027 0.485 29 A N -1.703 121.128 122.820 0.018 0.000 2.581 29 A HA 0.081 4.408 4.320 0.012 0.000 0.294 29 A C -1.032 176.558 177.584 0.011 0.000 1.035 29 A CA -0.047 51.998 52.037 0.013 0.000 0.684 29 A CB 1.721 20.727 19.000 0.011 0.000 1.282 29 A HN -0.411 7.877 8.150 0.021 -0.125 0.417 30 E N 0.891 121.095 120.200 0.008 0.000 3.824 30 E HA -0.466 3.886 4.350 0.003 0.000 0.348 30 E C 0.024 176.625 176.600 0.003 0.000 1.411 30 E CA 2.485 58.887 56.400 0.004 0.000 1.798 30 E CB -1.952 27.750 29.700 0.004 0.000 1.612 30 E HN 0.559 8.923 8.360 0.007 0.000 0.300 31 K N 0.319 120.721 120.400 0.004 0.000 2.525 31 K HA 0.023 4.341 4.320 -0.003 0.000 0.192 31 K C -0.091 176.511 176.600 0.004 0.000 1.029 31 K CA 0.020 56.307 56.287 0.001 0.000 1.029 31 K CB -0.689 31.813 32.500 0.003 0.000 0.814 31 K HN 0.060 8.314 8.250 0.005 0.000 0.503 32 D N 0.405 120.812 120.400 0.011 0.000 2.411 32 D HA 0.002 4.659 4.640 0.028 0.000 0.251 32 D C -1.682 174.627 176.300 0.015 0.000 1.201 32 D CA 0.414 54.428 54.000 0.023 0.000 0.996 32 D CB 1.406 42.227 40.800 0.034 0.000 1.101 32 D HN -0.308 7.867 8.370 0.011 0.202 0.504 33 A N -1.169 121.672 122.820 0.035 0.000 2.380 33 A HA 0.322 4.628 4.320 -0.022 0.000 0.315 33 A C -1.698 175.934 177.584 0.079 0.000 1.101 33 A CA -0.698 51.342 52.037 0.006 0.000 0.771 33 A CB 2.632 21.563 19.000 -0.114 0.000 1.287 33 A HN 0.217 8.410 8.150 0.071 0.000 0.436 34 L N 0.095 121.349 121.223 0.051 0.000 2.341 34 L HA 0.310 4.876 4.340 0.134 -0.145 0.267 34 L C -0.434 176.509 176.870 0.122 0.000 1.009 34 L CA -0.602 54.296 54.840 0.097 0.000 0.819 34 L CB 3.474 45.568 42.059 0.060 0.000 1.323 34 L HN 0.328 8.558 8.230 -0.001 0.000 0.425 35 E N 3.179 123.484 120.200 0.175 0.000 2.035 35 E HA 0.173 4.643 4.350 0.200 0.000 0.271 35 E C -1.316 175.367 176.600 0.137 0.000 0.953 35 E CA -1.141 55.375 56.400 0.193 0.000 0.777 35 E CB 1.034 30.864 29.700 0.217 0.000 1.104 35 E HN 0.785 9.114 8.360 0.157 0.126 0.408 36 I N 6.838 127.477 120.570 0.114 0.000 2.325 36 I HA 0.149 4.517 4.170 0.111 -0.132 0.291 36 I C -0.280 175.935 176.117 0.163 0.000 1.019 36 I CA -0.627 60.738 61.300 0.108 0.000 1.302 36 I CB 0.435 38.469 38.000 0.057 0.000 1.401 36 I HN 0.404 8.671 8.210 0.095 0.000 0.485 37 Y N 9.006 129.321 120.300 0.024 0.000 2.602 37 Y HA 0.317 4.879 4.550 0.020 0.000 0.342 37 Y C -2.628 173.280 175.900 0.014 0.000 1.029 37 Y CA -1.486 56.626 58.100 0.020 0.000 1.080 37 Y CB 4.265 42.738 38.460 0.021 0.000 1.284 37 Y HN 1.008 9.303 8.280 0.220 0.117 0.485 38 V N 2.799 122.190 119.914 -0.873 0.000 2.555 38 V HA 0.332 4.214 4.120 -0.398 0.000 0.302 38 V C -1.793 173.752 176.094 -0.917 0.000 1.038 38 V CA -1.265 60.646 62.300 -0.648 0.000 0.887 38 V CB 2.785 34.415 31.823 -0.321 0.000 0.991 38 V HN 0.175 7.659 8.190 -1.176 0.000 0.434 39 D N 8.216 128.343 120.400 -0.456 0.000 2.412 39 D HA 0.261 4.721 4.640 -0.300 0.000 0.276 39 D C -0.714 175.508 176.300 -0.130 0.000 1.196 39 D CA -1.188 52.654 54.000 -0.263 0.000 0.905 39 D CB 0.537 41.280 40.800 -0.096 0.000 1.081 39 D HN 0.584 8.773 8.370 -0.300 0.000 0.502 40 D N 3.486 123.814 120.400 -0.120 0.000 4.565 40 D HA -0.478 4.124 4.640 -0.063 0.000 0.225 40 D C 0.004 176.268 176.300 -0.060 0.000 0.678 40 D CA 2.845 56.805 54.000 -0.067 0.000 1.701 40 D CB -0.256 40.522 40.800 -0.036 0.000 1.028 40 D HN 0.210 8.486 8.370 -0.157 0.000 0.400 41 E N -0.152 120.020 120.200 -0.047 0.000 2.526 41 E HA 0.185 4.513 4.350 -0.037 0.000 0.208 41 E C -0.814 175.763 176.600 -0.038 0.000 0.997 41 E CA 0.063 56.442 56.400 -0.036 0.000 0.961 41 E CB 0.558 30.244 29.700 -0.023 0.000 1.030 41 E HN -0.005 8.300 8.360 -0.043 0.030 0.483 42 K N -1.561 118.808 120.400 -0.051 0.000 2.469 42 K HA 0.340 4.638 4.320 -0.036 0.000 0.268 42 K C -1.891 174.668 176.600 -0.069 0.000 1.027 42 K CA -1.472 54.788 56.287 -0.044 0.000 0.893 42 K CB 3.058 35.543 32.500 -0.024 0.000 1.460 42 K HN -0.220 7.810 8.250 -0.067 0.179 0.449 43 I N -0.478 120.065 120.570 -0.045 0.000 2.412 43 I HA 0.209 4.325 4.170 -0.089 0.000 0.296 43 I C -0.697 175.416 176.117 -0.007 0.000 0.987 43 I CA -0.803 60.469 61.300 -0.046 0.000 1.180 43 I CB 1.723 39.709 38.000 -0.024 0.000 1.340 43 I HN 0.169 8.363 8.210 -0.027 0.000 0.455 44 I N 7.368 127.948 120.570 0.017 0.000 2.420 44 I HA 0.310 4.531 4.170 0.085 0.000 0.282 44 I C -2.090 174.105 176.117 0.131 0.000 1.019 44 I CA -1.767 59.599 61.300 0.111 0.000 1.130 44 I CB 0.039 38.207 38.000 0.280 0.000 1.262 44 I HN 1.080 9.178 8.210 -0.025 0.096 0.454 45 L N 4.569 125.845 121.223 0.089 0.000 2.343 45 L HA 0.690 5.290 4.340 0.106 -0.197 0.278 45 L C -0.522 176.392 176.870 0.072 0.000 0.996 45 L CA -1.691 53.199 54.840 0.083 0.000 0.831 45 L CB 1.512 43.605 42.059 0.058 0.000 1.232 45 L HN 0.224 8.496 8.230 0.070 0.000 0.413 46 K N 4.723 125.170 120.400 0.079 0.000 2.168 46 K HA 0.448 4.797 4.320 0.048 0.000 0.239 46 K C -1.224 175.419 176.600 0.072 0.000 0.999 46 K CA -1.772 54.550 56.287 0.060 0.000 0.900 46 K CB 3.175 35.701 32.500 0.044 0.000 1.111 46 K HN 0.600 8.908 8.250 0.096 0.000 0.452 47 K N 0.370 120.805 120.400 0.058 0.000 2.355 47 K HA -0.215 4.159 4.320 0.090 0.000 0.270 47 K C -0.836 175.832 176.600 0.113 0.000 1.003 47 K CA 0.921 57.255 56.287 0.078 0.000 0.957 47 K CB 0.248 32.778 32.500 0.051 0.000 0.939 47 K HN 0.096 8.370 8.250 0.041 0.000 0.482 48 Y N 3.654 123.959 120.300 0.008 0.000 2.511 48 Y HA -0.255 4.299 4.550 0.007 0.000 0.332 48 Y C 0.353 176.255 175.900 0.002 0.000 1.177 48 Y CA 1.328 59.431 58.100 0.006 0.000 1.422 48 Y CB 0.596 39.060 38.460 0.007 0.000 1.271 48 Y HN 0.054 8.378 8.280 0.238 0.098 0.550 49 K N 7.789 127.844 120.400 -0.574 0.000 2.382 49 K HA 0.113 4.300 4.320 -0.223 0.000 0.286 49 K C -1.566 174.777 176.600 -0.429 0.000 1.062 49 K CA -2.412 53.621 56.287 -0.423 0.000 1.000 49 K CB -0.458 31.812 32.500 -0.383 0.000 0.954 49 K HN -0.112 7.899 8.250 -0.780 -0.229 0.470 50 P HA -0.009 4.391 4.420 -0.034 0.000 0.276 50 P C -1.107 176.146 177.300 -0.078 0.000 1.264 50 P CA -0.587 62.466 63.100 -0.079 0.000 0.769 50 P CB 0.430 32.116 31.700 -0.023 0.000 0.840 51 N N 6.027 124.696 118.700 -0.053 0.000 2.968 51 N HA 0.009 4.717 4.740 -0.053 0.000 0.271 51 N C -1.126 174.378 175.510 -0.011 0.000 1.174 51 N CA -0.371 52.658 53.050 -0.035 0.000 1.096 51 N CB -0.146 38.331 38.487 -0.017 0.000 1.403 51 N HN 0.257 8.623 8.380 -0.025 0.000 0.522 52 M N 3.184 122.775 119.600 -0.015 0.000 2.181 52 M HA 0.228 4.708 4.480 0.001 0.000 0.323 52 M C -0.598 175.697 176.300 -0.009 0.000 1.004 52 M CA -1.460 53.836 55.300 -0.006 0.000 0.941 52 M CB -0.363 32.235 32.600 -0.003 0.000 1.579 52 M HN -0.461 7.782 8.290 -0.026 0.032 0.427 53 T N 0.000 114.551 114.554 -0.005 0.000 0.000 53 T HA 0.000 4.345 4.350 -0.008 0.000 0.000 53 T CA 0.000 62.097 62.100 -0.006 0.000 0.000 53 T CB 0.000 68.865 68.868 -0.005 0.000 0.000 53 T HN 0.000 8.239 8.240 -0.001 0.000 0.000