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 1myl_1_D DATA FIRST_RESID 7 DATA SEQUENCE MPQFNLRWPR EVLDLVRKVA EENGMSVNSY IYQLVMESFK KEGRI 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.313 176.300 0.021 0.000 1.140 7 M CA 0.000 55.306 55.300 0.011 0.000 0.988 7 M CB 0.000 32.604 32.600 0.007 0.000 1.302 8 P HA 0.330 nan 4.420 nan 0.000 0.270 8 P C -1.017 176.319 177.300 0.059 0.000 1.227 8 P CA 0.136 63.264 63.100 0.048 0.000 0.788 8 P CB 0.869 32.611 31.700 0.069 0.000 0.926 9 Q N -0.136 119.696 119.800 0.055 0.000 2.345 9 Q HA 0.595 4.935 4.340 -0.000 0.000 0.268 9 Q C -1.915 174.142 176.000 0.095 0.000 1.054 9 Q CA -0.713 55.123 55.803 0.055 0.000 0.835 9 Q CB 1.302 30.041 28.738 0.003 0.000 1.339 9 Q HN 0.447 nan 8.270 nan 0.000 0.447 10 F N 2.825 122.762 119.950 -0.021 0.000 2.573 10 F HA 0.349 4.875 4.527 -0.000 0.000 0.316 10 F C -1.177 174.590 175.800 -0.054 0.000 1.148 10 F CA -0.770 57.216 58.000 -0.023 0.000 0.940 10 F CB 1.536 40.532 39.000 -0.007 0.000 1.214 10 F HN 0.584 nan 8.300 nan 0.000 0.448 11 N N 7.370 125.900 118.700 -0.283 0.000 2.414 11 N HA 0.406 5.146 4.740 -0.000 0.000 0.256 11 N C -1.347 174.171 175.510 0.013 0.000 1.029 11 N CA -0.258 52.721 53.050 -0.119 0.000 0.948 11 N CB 0.807 39.183 38.487 -0.185 0.000 1.102 11 N HN 0.651 nan 8.380 nan 0.000 0.496 12 L N 3.129 124.330 121.223 -0.036 0.000 2.360 12 L HA 0.512 4.852 4.340 -0.000 0.000 0.271 12 L C 0.439 177.170 176.870 -0.233 0.000 1.057 12 L CA -0.732 53.994 54.840 -0.190 0.000 0.803 12 L CB 1.396 43.019 42.059 -0.727 0.000 1.207 12 L HN 0.428 nan 8.230 nan 0.000 0.445 13 R N 1.781 122.212 120.500 -0.115 0.000 2.545 13 R HA 0.330 4.670 4.340 -0.000 0.000 0.289 13 R C -1.705 174.752 176.300 0.262 0.000 1.327 13 R CA -0.564 55.549 56.100 0.022 0.000 1.040 13 R CB 1.320 31.659 30.300 0.064 0.000 1.176 13 R HN 0.405 nan 8.270 nan 0.000 0.518 14 W N 1.995 123.320 121.300 0.042 0.000 2.719 14 W HA 0.459 5.119 4.660 0.001 0.000 0.352 14 W C -1.978 174.557 176.519 0.028 0.000 1.085 14 W CA -2.812 54.554 57.345 0.036 0.000 1.187 14 W CB -0.151 29.331 29.460 0.038 0.000 1.417 14 W HN 0.267 nan 8.180 nan 0.000 0.557 15 P HA 0.018 nan 4.420 nan 0.000 0.267 15 P C 1.189 178.577 177.300 0.147 0.000 1.201 15 P CA 0.059 63.243 63.100 0.141 0.000 0.775 15 P CB 0.756 32.503 31.700 0.077 0.000 0.854 16 R N 1.890 122.448 120.500 0.098 0.000 2.096 16 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 16 R C 1.073 177.421 176.300 0.080 0.000 1.127 16 R CA 1.736 57.886 56.100 0.083 0.000 0.968 16 R CB -0.091 30.242 30.300 0.055 0.000 0.861 16 R HN 0.452 nan 8.270 nan 0.000 0.440 17 E N -0.232 120.008 120.200 0.067 0.000 2.274 17 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 17 E C 1.774 178.413 176.600 0.064 0.000 0.996 17 E CA 0.972 57.404 56.400 0.052 0.000 0.840 17 E CB 0.133 29.852 29.700 0.032 0.000 0.772 17 E HN 0.199 nan 8.360 nan 0.000 0.491 18 V N 0.184 120.155 119.914 0.094 0.000 2.685 18 V HA -0.020 4.100 4.120 -0.000 0.000 0.244 18 V C 2.056 178.278 176.094 0.213 0.000 1.054 18 V CA 0.719 63.085 62.300 0.111 0.000 1.076 18 V CB -0.315 31.536 31.823 0.047 0.000 0.725 18 V HN 0.192 nan 8.190 nan 0.000 0.467 19 L N -0.106 121.268 121.223 0.252 0.000 2.179 19 L HA -0.075 4.264 4.340 -0.000 0.000 0.208 19 L C 2.303 179.252 176.870 0.132 0.000 1.096 19 L CA 1.179 56.160 54.840 0.234 0.000 0.779 19 L CB -0.412 41.754 42.059 0.178 0.000 0.922 19 L HN 0.317 nan 8.230 nan 0.000 0.443 20 D N -0.053 120.406 120.400 0.098 0.000 2.097 20 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 20 D C 2.042 178.373 176.300 0.053 0.000 0.984 20 D CA 1.052 55.088 54.000 0.060 0.000 0.826 20 D CB -0.019 40.808 40.800 0.045 0.000 0.973 20 D HN 0.128 nan 8.370 nan 0.000 0.460 21 L N 0.532 121.793 121.223 0.063 0.000 2.046 21 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 21 L C 2.217 179.120 176.870 0.056 0.000 1.077 21 L CA 1.191 56.060 54.840 0.048 0.000 0.747 21 L CB -0.317 41.770 42.059 0.047 0.000 0.896 21 L HN -0.142 nan 8.230 nan 0.000 0.432 22 V N -0.050 119.933 119.914 0.115 0.000 2.343 22 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 22 V C 2.713 178.837 176.094 0.051 0.000 1.051 22 V CA 2.132 64.522 62.300 0.149 0.000 1.036 22 V CB -0.681 31.319 31.823 0.294 0.000 0.654 22 V HN 0.462 nan 8.190 nan 0.000 0.451 23 R N -0.049 120.480 120.500 0.047 0.000 2.083 23 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 23 R C 2.479 178.755 176.300 -0.041 0.000 1.137 23 R CA 1.873 57.976 56.100 0.005 0.000 0.951 23 R CB -0.416 29.892 30.300 0.015 0.000 0.851 23 R HN 0.450 nan 8.270 nan 0.000 0.434 24 K N 0.731 121.111 120.400 -0.033 0.000 1.991 24 K HA -0.147 4.173 4.320 -0.000 0.000 0.212 24 K C 1.986 178.523 176.600 -0.106 0.000 1.049 24 K CA 1.774 58.031 56.287 -0.050 0.000 0.932 24 K CB -0.077 32.408 32.500 -0.026 0.000 0.717 24 K HN 0.023 nan 8.250 nan 0.000 0.441 25 V N 1.315 121.144 119.914 -0.142 0.000 2.469 25 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 25 V C 2.433 178.234 176.094 -0.488 0.000 1.064 25 V CA 1.954 64.095 62.300 -0.266 0.000 1.066 25 V CB -0.754 30.924 31.823 -0.242 0.000 0.667 25 V HN 0.470 nan 8.190 nan 0.000 0.461 26 A N -0.267 122.264 122.820 -0.483 0.000 1.898 26 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 26 A C 2.193 179.649 177.584 -0.214 0.000 1.181 26 A CA 1.580 53.346 52.037 -0.452 0.000 0.620 26 A CB -0.392 18.491 19.000 -0.194 0.000 0.819 26 A HN 0.611 nan 8.150 nan 0.000 0.442 27 E N -0.076 120.039 120.200 -0.141 0.000 2.110 27 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 27 E C 1.893 178.445 176.600 -0.080 0.000 0.988 27 E CA 1.236 57.587 56.400 -0.082 0.000 0.804 27 E CB -0.217 29.449 29.700 -0.056 0.000 0.745 27 E HN 0.722 nan 8.360 nan 0.000 0.458 28 E N 0.785 120.922 120.200 -0.105 0.000 2.110 28 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 28 E C 1.563 178.121 176.600 -0.071 0.000 0.988 28 E CA 0.647 56.999 56.400 -0.081 0.000 0.804 28 E CB -0.054 29.592 29.700 -0.089 0.000 0.745 28 E HN 0.252 nan 8.360 nan 0.000 0.458 29 N N -0.236 118.401 118.700 -0.105 0.000 2.398 29 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 29 N C 0.799 176.298 175.510 -0.020 0.000 1.122 29 N CA 0.672 53.691 53.050 -0.051 0.000 0.866 29 N CB 1.052 39.511 38.487 -0.047 0.000 0.970 29 N HN 0.214 nan 8.380 nan 0.000 0.462 30 G N 1.387 110.168 108.800 -0.032 0.000 2.168 30 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 30 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 30 G C 0.079 174.980 174.900 0.002 0.000 0.997 30 G CA 0.418 45.510 45.100 -0.013 0.000 0.708 30 G HN 0.229 nan 8.290 nan 0.000 0.520 31 M N 0.431 120.033 119.600 0.003 0.000 2.724 31 M HA 0.542 5.022 4.480 -0.000 0.000 0.310 31 M C 0.889 177.206 176.300 0.028 0.000 1.217 31 M CA -0.523 54.800 55.300 0.038 0.000 0.894 31 M CB 2.068 34.731 32.600 0.105 0.000 1.719 31 M HN 0.341 nan 8.290 nan 0.000 0.479 32 S N 0.021 115.747 115.700 0.044 0.000 2.614 32 S HA 0.284 4.753 4.470 -0.000 0.000 0.265 32 S C 0.915 175.565 174.600 0.082 0.000 1.303 32 S CA -0.997 57.225 58.200 0.037 0.000 1.000 32 S CB 0.907 64.121 63.200 0.023 0.000 0.935 32 S HN 0.499 nan 8.310 nan 0.000 0.551 33 V N 1.521 121.477 119.914 0.070 0.000 2.295 33 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 33 V C 2.687 178.856 176.094 0.125 0.000 1.049 33 V CA 2.343 64.714 62.300 0.118 0.000 1.024 33 V CB -1.510 30.353 31.823 0.067 0.000 0.648 33 V HN 0.972 nan 8.190 nan 0.000 0.447 34 N N 0.622 119.360 118.700 0.064 0.000 2.094 34 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 34 N C 1.823 177.378 175.510 0.076 0.000 1.023 34 N CA 2.098 55.175 53.050 0.045 0.000 0.857 34 N CB -0.198 38.291 38.487 0.004 0.000 1.013 34 N HN 0.458 nan 8.380 nan 0.000 0.426 35 S N -1.268 114.482 115.700 0.082 0.000 2.414 35 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 35 S C 1.582 176.295 174.600 0.188 0.000 1.022 35 S CA 0.438 58.701 58.200 0.106 0.000 0.958 35 S CB -0.517 62.725 63.200 0.070 0.000 0.797 35 S HN 0.488 nan 8.310 nan 0.000 0.493 36 Y N 2.437 122.777 120.300 0.066 0.000 2.200 36 Y HA 0.006 4.556 4.550 -0.000 0.000 0.290 36 Y C 1.832 177.770 175.900 0.065 0.000 1.137 36 Y CA 0.938 59.074 58.100 0.060 0.000 1.163 36 Y CB -0.422 38.066 38.460 0.047 0.000 0.988 36 Y HN 0.158 nan 8.280 nan 0.000 0.518 37 I N -1.073 119.509 120.570 0.020 0.000 2.252 37 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 37 I C 2.129 178.200 176.117 -0.077 0.000 1.102 37 I CA 1.558 62.823 61.300 -0.058 0.000 1.385 37 I CB -0.660 37.379 38.000 0.066 0.000 1.064 37 I HN 0.247 nan 8.210 nan 0.000 0.414 38 Y N 1.678 121.910 120.300 -0.113 0.000 2.207 38 Y HA -0.326 4.224 4.550 -0.000 0.000 0.287 38 Y C 2.687 178.486 175.900 -0.169 0.000 1.156 38 Y CA 1.919 59.944 58.100 -0.126 0.000 1.182 38 Y CB -0.269 38.149 38.460 -0.069 0.000 0.979 38 Y HN 0.179 nan 8.280 nan 0.000 0.521 39 Q N -0.163 119.585 119.800 -0.087 0.000 2.083 39 Q HA -0.138 4.202 4.340 -0.000 0.000 0.198 39 Q C 2.234 178.057 176.000 -0.295 0.000 0.969 39 Q CA 1.564 57.264 55.803 -0.172 0.000 0.838 39 Q CB -0.169 28.524 28.738 -0.075 0.000 0.900 39 Q HN 0.578 nan 8.270 nan 0.000 0.436 40 L N 0.021 121.026 121.223 -0.364 0.000 2.079 40 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 40 L C 2.374 179.041 176.870 -0.338 0.000 1.081 40 L CA 0.839 55.474 54.840 -0.342 0.000 0.752 40 L CB -0.449 41.398 42.059 -0.353 0.000 0.896 40 L HN 0.169 nan 8.230 nan 0.000 0.433 41 V N -0.664 118.996 119.914 -0.424 0.000 2.323 41 V HA -0.261 3.859 4.120 -0.000 0.000 0.244 41 V C 2.586 178.159 176.094 -0.868 0.000 1.041 41 V CA 1.400 63.316 62.300 -0.640 0.000 1.025 41 V CB -0.342 31.085 31.823 -0.660 0.000 0.656 41 V HN 0.343 nan 8.190 nan 0.000 0.451 42 M N -0.684 118.481 119.600 -0.724 0.000 2.117 42 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 42 M C 2.209 178.351 176.300 -0.263 0.000 1.065 42 M CA 1.486 56.469 55.300 -0.529 0.000 1.114 42 M CB -1.169 31.140 32.600 -0.485 0.000 1.361 42 M HN 0.309 nan 8.290 nan 0.000 0.408 43 E N -0.172 119.887 120.200 -0.234 0.000 2.204 43 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 43 E C 2.186 178.732 176.600 -0.090 0.000 0.989 43 E CA 0.904 57.229 56.400 -0.125 0.000 0.824 43 E CB -0.200 29.431 29.700 -0.115 0.000 0.756 43 E HN 0.383 nan 8.360 nan 0.000 0.477 44 S N -0.286 115.328 115.700 -0.144 0.000 2.371 44 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 44 S C 1.685 176.350 174.600 0.107 0.000 1.029 44 S CA 0.417 58.582 58.200 -0.058 0.000 0.978 44 S CB -0.135 62.993 63.200 -0.120 0.000 0.833 44 S HN 0.102 nan 8.310 nan 0.000 0.466 45 F N 2.199 122.095 119.950 -0.091 0.000 2.216 45 F HA 0.070 4.596 4.527 -0.000 0.000 0.300 45 F C 2.407 178.170 175.800 -0.061 0.000 1.085 45 F CA 0.726 58.680 58.000 -0.077 0.000 1.326 45 F CB -0.809 38.135 39.000 -0.093 0.000 1.027 45 F HN 0.174 nan 8.300 nan 0.000 0.497 46 K N 0.820 121.298 120.400 0.131 0.000 2.002 46 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 46 K C 2.390 179.012 176.600 0.037 0.000 1.048 46 K CA 1.918 58.238 56.287 0.056 0.000 0.930 46 K CB -0.832 31.679 32.500 0.018 0.000 0.714 46 K HN 0.238 nan 8.250 nan 0.000 0.438 47 K N 1.724 122.141 120.400 0.029 0.000 2.218 47 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 47 K C 1.657 178.269 176.600 0.020 0.000 1.046 47 K CA 1.977 58.274 56.287 0.017 0.000 0.933 47 K CB -0.530 31.975 32.500 0.008 0.000 0.728 47 K HN 0.501 nan 8.250 nan 0.000 0.454 48 E N -1.404 118.817 120.200 0.035 0.000 2.476 48 E HA 0.252 4.602 4.350 -0.000 0.000 0.196 48 E C 0.915 177.515 176.600 -0.001 0.000 1.029 48 E CA 0.028 56.438 56.400 0.016 0.000 0.896 48 E CB 0.383 30.096 29.700 0.022 0.000 1.012 48 E HN 0.588 nan 8.360 nan 0.000 0.475 49 G N 2.760 111.564 108.800 0.007 0.000 2.233 49 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.270 49 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.270 49 G C 0.351 175.233 174.900 -0.030 0.000 1.011 49 G CA 0.523 45.619 45.100 -0.006 0.000 0.762 49 G HN 0.183 nan 8.290 nan 0.000 0.511 50 R N -1.047 119.424 120.500 -0.048 0.000 2.840 50 R HA 0.721 5.061 4.340 -0.000 0.000 0.282 50 R C 0.861 177.078 176.300 -0.137 0.000 1.133 50 R CA 0.965 56.982 56.100 -0.139 0.000 1.208 50 R CB 0.184 30.304 30.300 -0.301 0.000 1.160 50 R HN 1.242 nan 8.270 nan 0.000 0.576 51 I N 0.000 120.445 120.570 -0.209 0.000 2.984 51 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 51 I CA 0.000 61.208 61.300 -0.154 0.000 1.566 51 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 51 I HN 0.000 nan 8.210 nan 0.000 0.494