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 1i7m_1_B DATA FIRST_RESID 4 DATA SEQUENCE AHFFEGTEKL LEVWFSRXXX XXXXGSGDLR TIPRSEWDIL LKDVQCSIIS DATA SEQUENCE VTKTDKQEAY VLSE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.692 177.584 0.181 0.000 1.274 4 A CA 0.000 52.105 52.037 0.113 0.000 0.836 4 A CB 0.000 19.050 19.000 0.084 0.000 0.831 5 H N 0.025 119.160 119.070 0.107 0.000 3.038 5 H HA 0.455 5.011 4.556 0.001 0.000 0.338 5 H C -0.785 174.682 175.328 0.231 0.000 1.041 5 H CA 1.155 57.283 56.048 0.134 0.000 1.394 5 H CB 0.025 29.836 29.762 0.082 0.000 1.357 5 H HN 0.507 nan 8.280 nan 0.000 0.600 6 F N 5.485 125.152 119.950 -0.473 0.000 2.665 6 F HA 0.434 4.962 4.527 0.001 0.000 0.308 6 F C -2.337 173.326 175.800 -0.229 0.000 1.112 6 F CA -1.106 56.683 58.000 -0.352 0.000 0.972 6 F CB 1.094 40.023 39.000 -0.119 0.000 1.295 6 F HN 0.516 nan 8.300 nan 0.000 0.440 7 F N 4.059 123.118 119.950 -1.485 0.000 2.596 7 F HA 0.492 5.020 4.527 0.001 0.000 0.311 7 F C -1.463 173.563 175.800 -1.289 0.000 1.116 7 F CA -0.593 56.820 58.000 -0.977 0.000 0.957 7 F CB 1.705 40.416 39.000 -0.481 0.000 1.250 7 F HN 0.513 nan 8.300 nan 0.000 0.444 8 E N 3.092 122.402 120.200 -1.482 0.000 2.046 8 E HA 0.440 4.791 4.350 0.001 0.000 0.279 8 E C 0.737 176.752 176.600 -0.975 0.000 0.989 8 E CA 0.198 56.072 56.400 -0.877 0.000 0.798 8 E CB 1.145 30.662 29.700 -0.305 0.000 1.086 8 E HN 0.800 nan 8.360 nan 0.000 0.399 9 G N 3.148 111.623 108.800 -0.542 0.000 2.403 9 G HA2 -0.135 3.826 3.960 0.001 0.000 0.216 9 G HA3 -0.135 3.826 3.960 0.001 0.000 0.216 9 G C 0.550 175.353 174.900 -0.162 0.000 1.154 9 G CA 0.199 45.146 45.100 -0.255 0.000 0.784 9 G HN 0.536 nan 8.290 nan 0.000 0.538 10 T N 2.353 116.827 114.554 -0.135 0.000 2.778 10 T HA 0.190 4.541 4.350 0.001 0.000 0.282 10 T C 0.254 174.908 174.700 -0.077 0.000 0.983 10 T CA 0.462 62.517 62.100 -0.074 0.000 1.193 10 T CB 0.562 69.402 68.868 -0.047 0.000 0.938 10 T HN 0.386 nan 8.240 nan 0.000 0.523 11 E N 2.345 122.517 120.200 -0.046 0.000 2.376 11 E HA 0.257 4.608 4.350 0.001 0.000 0.254 11 E C 1.081 177.666 176.600 -0.026 0.000 1.213 11 E CA -0.500 55.879 56.400 -0.035 0.000 0.945 11 E CB 0.744 30.433 29.700 -0.018 0.000 1.057 11 E HN 0.477 nan 8.360 nan 0.000 0.479 12 K N 0.208 120.597 120.400 -0.019 0.000 2.399 12 K HA 0.169 4.489 4.320 0.001 0.000 0.196 12 K C -0.506 176.089 176.600 -0.008 0.000 1.103 12 K CA -0.397 55.882 56.287 -0.013 0.000 0.986 12 K CB 0.294 32.788 32.500 -0.011 0.000 0.952 12 K HN 0.272 nan 8.250 nan 0.000 0.541 13 L N 2.185 123.403 121.223 -0.009 0.000 4.289 13 L HA -0.206 4.135 4.340 0.001 0.000 0.560 13 L C -1.074 175.792 176.870 -0.007 0.000 1.003 13 L CA 0.593 55.428 54.840 -0.009 0.000 0.793 13 L CB -0.132 41.924 42.059 -0.005 0.000 0.562 13 L HN 0.144 nan 8.230 nan 0.000 1.014 14 L N 5.499 126.714 121.223 -0.014 0.000 2.356 14 L HA 0.691 5.032 4.340 0.001 0.000 0.277 14 L C -0.510 176.343 176.870 -0.029 0.000 0.996 14 L CA -0.017 54.815 54.840 -0.014 0.000 0.822 14 L CB 1.755 43.807 42.059 -0.010 0.000 1.256 14 L HN 0.704 nan 8.230 nan 0.000 0.413 15 E N 4.202 124.389 120.200 -0.021 0.000 2.241 15 E HA 0.647 4.998 4.350 0.001 0.000 0.263 15 E C -1.986 174.593 176.600 -0.035 0.000 0.882 15 E CA -0.656 55.721 56.400 -0.038 0.000 0.769 15 E CB 1.848 31.560 29.700 0.020 0.000 1.185 15 E HN 0.509 nan 8.360 nan 0.000 0.415 16 V N 4.068 123.897 119.914 -0.143 0.000 2.588 16 V HA 0.460 4.580 4.120 0.001 0.000 0.304 16 V C -1.114 174.791 176.094 -0.315 0.000 1.042 16 V CA -0.822 61.336 62.300 -0.237 0.000 0.877 16 V CB 1.230 32.787 31.823 -0.443 0.000 0.996 16 V HN 0.642 nan 8.190 nan 0.000 0.425 17 W N 3.686 124.799 121.300 -0.312 0.000 2.417 17 W HA 0.744 5.405 4.660 0.001 0.000 0.315 17 W C -0.393 175.986 176.519 -0.234 0.000 1.045 17 W CA -0.459 56.784 57.345 -0.172 0.000 1.221 17 W CB 1.235 30.651 29.460 -0.074 0.000 1.309 17 W HN 0.379 nan 8.180 nan 0.000 0.453 18 F N 2.040 122.114 119.950 0.207 0.000 2.380 18 F HA 0.641 5.169 4.527 0.001 0.000 0.319 18 F C 0.929 176.813 175.800 0.139 0.000 1.113 18 F CA -0.412 57.673 58.000 0.142 0.000 1.056 18 F CB 1.370 40.425 39.000 0.091 0.000 1.289 18 F HN 0.219 nan 8.300 nan 0.000 0.515 19 S N 0.305 116.212 115.700 0.346 0.000 2.550 19 S HA 0.693 5.164 4.470 0.001 0.000 0.270 19 S C -0.914 173.782 174.600 0.159 0.000 1.145 19 S CA -1.209 57.113 58.200 0.204 0.000 0.852 19 S CB 2.170 65.457 63.200 0.144 0.000 1.119 19 S HN 0.627 nan 8.310 nan 0.000 0.465 29 S N -2.011 113.683 115.700 -0.011 0.000 3.186 29 S HA 0.047 4.518 4.470 0.001 0.000 0.249 29 S C 2.523 177.124 174.600 0.002 0.000 1.453 29 S CA 2.704 60.899 58.200 -0.008 0.000 3.213 29 S CB -1.651 61.537 63.200 -0.020 0.000 0.764 29 S HN 3.201 nan 8.310 nan 0.000 0.474 30 G N 2.247 111.045 108.800 -0.004 0.000 2.176 30 G HA2 -0.105 3.856 3.960 0.001 0.000 0.252 30 G HA3 -0.105 3.856 3.960 0.001 0.000 0.252 30 G C -0.350 174.566 174.900 0.027 0.000 1.024 30 G CA 1.341 46.449 45.100 0.013 0.000 0.755 30 G HN 1.389 nan 8.290 nan 0.000 0.507 31 D N -0.974 119.435 120.400 0.016 0.000 2.890 31 D HA 0.367 5.008 4.640 0.001 0.000 0.233 31 D C 1.390 177.710 176.300 0.033 0.000 1.306 31 D CA -0.783 53.238 54.000 0.035 0.000 0.929 31 D CB 0.832 41.654 40.800 0.037 0.000 1.512 31 D HN -0.051 nan 8.370 nan 0.000 0.568 32 L N 2.751 124.010 121.223 0.060 0.000 2.131 32 L HA -0.065 4.275 4.340 0.001 0.000 0.210 32 L C 2.052 179.024 176.870 0.169 0.000 1.092 32 L CA 0.853 55.754 54.840 0.102 0.000 0.759 32 L CB -0.101 42.054 42.059 0.161 0.000 0.903 32 L HN 0.320 nan 8.230 nan 0.000 0.435 33 R N -0.877 119.710 120.500 0.146 0.000 2.357 33 R HA -0.069 4.271 4.340 0.001 0.000 0.202 33 R C 1.902 178.282 176.300 0.134 0.000 1.047 33 R CA 0.875 57.081 56.100 0.176 0.000 1.034 33 R CB -0.357 30.018 30.300 0.125 0.000 0.875 33 R HN 0.296 nan 8.270 nan 0.000 0.473 34 T N 0.975 115.573 114.554 0.075 0.000 2.942 34 T HA 0.073 4.424 4.350 0.001 0.000 0.265 34 T C 0.875 175.568 174.700 -0.012 0.000 1.062 34 T CA 0.395 62.510 62.100 0.024 0.000 1.139 34 T CB 0.034 68.897 68.868 -0.008 0.000 0.883 34 T HN 0.114 nan 8.240 nan 0.000 0.468 35 I N 3.414 123.962 120.570 -0.036 0.000 2.769 35 I HA 0.050 4.221 4.170 0.001 0.000 0.285 35 I C -2.226 173.773 176.117 -0.195 0.000 1.173 35 I CA -1.622 59.542 61.300 -0.227 0.000 1.389 35 I CB 0.010 37.724 38.000 -0.476 0.000 1.404 35 I HN -0.020 nan 8.210 nan 0.000 0.544 36 P HA -0.011 nan 4.420 nan 0.000 0.268 36 P C 0.501 177.743 177.300 -0.096 0.000 1.208 36 P CA -0.327 62.716 63.100 -0.095 0.000 0.777 36 P CB 0.585 32.226 31.700 -0.099 0.000 0.875 37 R N 2.252 122.803 120.500 0.085 0.000 2.117 37 R HA -0.158 4.183 4.340 0.001 0.000 0.243 37 R C 1.730 178.083 176.300 0.089 0.000 1.143 37 R CA 2.355 58.575 56.100 0.199 0.000 0.968 37 R CB -1.381 29.035 30.300 0.193 0.000 0.863 37 R HN 0.384 nan 8.270 nan 0.000 0.444 38 S N 0.866 116.571 115.700 0.010 0.000 2.374 38 S HA -0.159 4.312 4.470 0.001 0.000 0.227 38 S C 1.585 176.147 174.600 -0.063 0.000 1.037 38 S CA 1.548 59.738 58.200 -0.017 0.000 1.024 38 S CB -0.313 62.867 63.200 -0.034 0.000 0.861 38 S HN 0.414 nan 8.310 nan 0.000 0.456 39 E N 0.444 120.539 120.200 -0.176 0.000 2.051 39 E HA -0.121 4.230 4.350 0.001 0.000 0.192 39 E C 1.813 178.266 176.600 -0.245 0.000 0.991 39 E CA 0.934 57.164 56.400 -0.284 0.000 0.799 39 E CB -0.416 28.989 29.700 -0.492 0.000 0.748 39 E HN 0.719 nan 8.360 nan 0.000 0.449 40 W N 1.853 123.114 121.300 -0.066 0.000 2.338 40 W HA -0.165 4.496 4.660 0.002 0.000 0.304 40 W C 2.052 178.522 176.519 -0.083 0.000 1.212 40 W CA 0.557 57.835 57.345 -0.112 0.000 1.264 40 W CB -0.122 29.217 29.460 -0.201 0.000 1.142 40 W HN 0.035 nan 8.180 nan 0.000 0.512 41 D N 0.375 120.871 120.400 0.160 0.000 2.123 41 D HA -0.188 4.453 4.640 0.001 0.000 0.196 41 D C 2.014 178.350 176.300 0.060 0.000 0.992 41 D CA 1.533 55.590 54.000 0.095 0.000 0.833 41 D CB -0.607 40.235 40.800 0.069 0.000 0.954 41 D HN 0.199 nan 8.370 nan 0.000 0.455 42 I N 0.692 121.279 120.570 0.029 0.000 2.142 42 I HA -0.227 3.944 4.170 0.001 0.000 0.240 42 I C 2.633 178.764 176.117 0.025 0.000 1.078 42 I CA 0.560 61.865 61.300 0.010 0.000 1.343 42 I CB -0.221 37.764 38.000 -0.025 0.000 1.046 42 I HN -0.015 nan 8.210 nan 0.000 0.405 43 L N 0.670 121.916 121.223 0.038 0.000 2.042 43 L HA -0.239 4.102 4.340 0.001 0.000 0.210 43 L C 2.389 179.306 176.870 0.078 0.000 1.076 43 L CA 1.750 56.630 54.840 0.067 0.000 0.749 43 L CB -0.151 41.984 42.059 0.128 0.000 0.893 43 L HN 0.185 nan 8.230 nan 0.000 0.432 44 L N -0.323 120.954 121.223 0.090 0.000 2.240 44 L HA -0.136 4.205 4.340 0.001 0.000 0.211 44 L C 2.642 179.539 176.870 0.045 0.000 1.106 44 L CA 0.737 55.613 54.840 0.061 0.000 0.793 44 L CB -0.603 41.487 42.059 0.051 0.000 0.927 44 L HN 0.279 nan 8.230 nan 0.000 0.446 45 K N 0.353 120.779 120.400 0.043 0.000 2.155 45 K HA -0.168 4.153 4.320 0.001 0.000 0.203 45 K C 1.155 177.772 176.600 0.029 0.000 1.052 45 K CA 1.270 57.577 56.287 0.033 0.000 0.948 45 K CB -0.005 32.512 32.500 0.029 0.000 0.728 45 K HN 0.229 nan 8.250 nan 0.000 0.448 46 D N 0.743 121.161 120.400 0.029 0.000 2.350 46 D HA -0.087 4.554 4.640 0.001 0.000 0.216 46 D C 1.073 177.390 176.300 0.027 0.000 0.968 46 D CA 0.770 54.785 54.000 0.024 0.000 0.894 46 D CB 0.323 41.136 40.800 0.022 0.000 0.909 46 D HN 0.187 nan 8.370 nan 0.000 0.520 47 V N -1.458 118.475 119.914 0.032 0.000 2.887 47 V HA 0.186 4.307 4.120 0.001 0.000 0.370 47 V C 0.217 176.331 176.094 0.034 0.000 1.322 47 V CA -0.665 61.654 62.300 0.032 0.000 1.267 47 V CB 0.084 31.927 31.823 0.033 0.000 1.344 47 V HN -0.189 nan 8.190 nan 0.000 0.573 48 Q N 0.970 120.791 119.800 0.035 0.000 2.281 48 Q HA -0.176 4.165 4.340 0.001 0.000 0.351 48 Q C -0.145 175.878 176.000 0.039 0.000 1.162 48 Q CA 1.380 57.205 55.803 0.036 0.000 1.175 48 Q CB -0.900 27.859 28.738 0.034 0.000 1.365 48 Q HN 0.883 nan 8.270 nan 0.000 0.294 49 C N 0.187 119.509 119.300 0.037 0.000 3.175 49 C HA 0.546 5.007 4.460 0.001 0.000 0.399 49 C C -0.783 174.227 174.990 0.033 0.000 1.053 49 C CA -0.143 58.897 59.018 0.036 0.000 1.102 49 C CB 1.935 29.695 27.740 0.034 0.000 1.488 49 C HN 0.736 nan 8.230 nan 0.000 0.580 50 S N 3.271 118.991 115.700 0.032 0.000 2.615 50 S HA 0.755 5.226 4.470 0.001 0.000 0.269 50 S C -1.589 173.034 174.600 0.039 0.000 1.161 50 S CA -0.512 57.710 58.200 0.036 0.000 0.817 50 S CB 1.193 64.414 63.200 0.035 0.000 1.131 50 S HN 0.755 nan 8.310 nan 0.000 0.467 51 I N 3.361 123.965 120.570 0.055 0.000 2.325 51 I HA 0.360 4.531 4.170 0.001 0.000 0.291 51 I C 0.886 177.046 176.117 0.072 0.000 1.019 51 I CA -0.287 61.063 61.300 0.084 0.000 1.302 51 I CB 1.208 39.294 38.000 0.144 0.000 1.401 51 I HN 0.668 nan 8.210 nan 0.000 0.485 52 I N 1.794 122.399 120.570 0.058 0.000 4.018 52 I HA 0.387 4.558 4.170 0.001 0.000 0.337 52 I C 0.395 176.530 176.117 0.030 0.000 1.327 52 I CA 0.086 61.408 61.300 0.036 0.000 1.100 52 I CB 0.510 38.521 38.000 0.019 0.000 1.025 52 I HN 0.458 nan 8.210 nan 0.000 0.396 53 S N 0.242 115.967 115.700 0.041 0.000 2.578 53 S HA 0.523 4.994 4.470 0.001 0.000 0.285 53 S C -1.538 173.048 174.600 -0.022 0.000 1.126 53 S CA -0.482 57.722 58.200 0.008 0.000 0.878 53 S CB 2.102 65.297 63.200 -0.010 0.000 1.091 53 S HN 0.164 nan 8.310 nan 0.000 0.450 54 V N 3.900 123.761 119.914 -0.088 0.000 2.686 54 V HA 0.886 5.007 4.120 0.001 0.000 0.306 54 V C -1.032 174.925 176.094 -0.228 0.000 1.065 54 V CA 0.128 62.272 62.300 -0.259 0.000 0.894 54 V CB 2.022 33.683 31.823 -0.270 0.000 1.004 54 V HN 0.969 nan 8.190 nan 0.000 0.424 55 T N 6.887 121.266 114.554 -0.291 0.000 2.886 55 T HA 0.576 4.926 4.350 0.001 0.000 0.292 55 T C -1.026 173.545 174.700 -0.215 0.000 1.012 55 T CA -0.690 61.295 62.100 -0.191 0.000 0.982 55 T CB 1.587 70.376 68.868 -0.132 0.000 1.018 55 T HN 0.732 nan 8.240 nan 0.000 0.451 56 K N 1.660 121.973 120.400 -0.144 0.000 2.371 56 K HA 0.787 5.108 4.320 0.001 0.000 0.251 56 K C -0.595 175.964 176.600 -0.069 0.000 0.934 56 K CA -0.857 55.361 56.287 -0.116 0.000 0.798 56 K CB 2.312 34.755 32.500 -0.094 0.000 1.204 56 K HN 0.491 nan 8.250 nan 0.000 0.427 57 T N 0.377 114.898 114.554 -0.054 0.000 2.858 57 T HA 0.127 4.478 4.350 0.001 0.000 0.285 57 T C 0.275 174.963 174.700 -0.020 0.000 1.052 57 T CA -0.702 61.378 62.100 -0.034 0.000 1.009 57 T CB 1.269 70.119 68.868 -0.031 0.000 1.241 57 T HN 0.536 nan 8.240 nan 0.000 0.542 58 D N 0.516 120.910 120.400 -0.010 0.000 2.104 58 D HA -0.109 4.532 4.640 0.001 0.000 0.194 58 D C 1.804 178.106 176.300 0.003 0.000 0.994 58 D CA 1.037 55.036 54.000 -0.001 0.000 0.830 58 D CB 0.135 40.937 40.800 0.003 0.000 0.959 58 D HN 0.201 nan 8.370 nan 0.000 0.452 59 K N 0.114 120.515 120.400 0.002 0.000 2.228 59 K HA 0.074 4.395 4.320 0.001 0.000 0.202 59 K C 0.842 177.441 176.600 -0.003 0.000 1.051 59 K CA 0.619 56.909 56.287 0.006 0.000 0.960 59 K CB 0.065 32.571 32.500 0.010 0.000 0.743 59 K HN 0.540 nan 8.250 nan 0.000 0.458 60 Q N -0.580 119.211 119.800 -0.015 0.000 2.687 60 Q HA 0.383 4.724 4.340 0.001 0.000 0.295 60 Q C -1.613 174.360 176.000 -0.044 0.000 0.920 60 Q CA -0.867 54.922 55.803 -0.024 0.000 0.766 60 Q CB 1.387 30.102 28.738 -0.037 0.000 1.467 60 Q HN -0.126 nan 8.270 nan 0.000 0.415 61 E N 0.223 120.395 120.200 -0.046 0.000 2.176 61 E HA 0.684 5.035 4.350 0.001 0.000 0.267 61 E C -1.338 175.163 176.600 -0.166 0.000 0.893 61 E CA -0.897 55.421 56.400 -0.136 0.000 0.761 61 E CB 2.099 31.742 29.700 -0.096 0.000 1.133 61 E HN 0.605 nan 8.360 nan 0.000 0.409 62 A N 3.402 126.059 122.820 -0.271 0.000 2.317 62 A HA 0.642 4.963 4.320 0.001 0.000 0.327 62 A C -1.438 175.946 177.584 -0.334 0.000 1.178 62 A CA -0.449 51.481 52.037 -0.178 0.000 0.817 62 A CB 0.393 19.324 19.000 -0.115 0.000 1.189 62 A HN 0.611 nan 8.150 nan 0.000 0.489 63 Y N 0.861 121.094 120.300 -0.112 0.000 2.425 63 Y HA 0.481 5.032 4.550 0.001 0.000 0.344 63 Y C -0.072 175.783 175.900 -0.076 0.000 0.969 63 Y CA -0.856 57.183 58.100 -0.101 0.000 1.052 63 Y CB 2.323 40.691 38.460 -0.152 0.000 1.215 63 Y HN 0.400 nan 8.280 nan 0.000 0.451 64 V N 5.258 125.222 119.914 0.083 0.000 2.407 64 V HA 0.371 4.492 4.120 0.001 0.000 0.278 64 V C -0.122 176.005 176.094 0.055 0.000 1.037 64 V CA -0.701 61.627 62.300 0.045 0.000 0.900 64 V CB 1.037 32.870 31.823 0.016 0.000 0.983 64 V HN 0.574 nan 8.190 nan 0.000 0.459 65 L N 3.709 124.955 121.223 0.038 0.000 2.344 65 L HA 0.422 4.762 4.340 0.001 0.000 0.272 65 L C 1.545 178.432 176.870 0.028 0.000 1.035 65 L CA -0.337 54.522 54.840 0.032 0.000 0.807 65 L CB 1.825 43.895 42.059 0.020 0.000 1.237 65 L HN 0.774 nan 8.230 nan 0.000 0.442 66 S N -0.024 115.692 115.700 0.026 0.000 2.387 66 S HA 0.006 4.477 4.470 0.001 0.000 0.226 66 S C 0.445 175.060 174.600 0.025 0.000 1.026 66 S CA 0.511 58.722 58.200 0.017 0.000 0.972 66 S CB 0.008 63.219 63.200 0.017 0.000 0.814 66 S HN 0.730 nan 8.310 nan 0.000 0.477 67 E N 0.000 120.229 120.200 0.048 0.000 2.725 67 E HA 0.000 4.351 4.350 0.001 0.000 0.291 67 E CA 0.000 56.453 56.400 0.088 0.000 0.976 67 E CB 0.000 29.753 29.700 0.088 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440