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_A DATA FIRST_RESID 6 DATA SEQUENCE KMPQFNLRWP REVLDLVRKV AEENGMSVNS YIYQLVMESF KKEGR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.612 176.600 0.019 0.000 0.988 6 K CA 0.000 56.296 56.287 0.016 0.000 0.838 6 K CB 0.000 32.506 32.500 0.010 0.000 1.064 7 M N 4.105 123.714 119.600 0.016 0.000 2.066 7 M HA 0.266 4.746 4.480 -0.000 0.000 0.264 7 M C -2.522 173.793 176.300 0.025 0.000 0.886 7 M CA -1.534 53.776 55.300 0.017 0.000 0.810 7 M CB 1.059 33.658 32.600 -0.001 0.000 1.451 7 M HN -0.147 nan 8.290 nan 0.000 0.373 8 P HA 0.181 nan 4.420 nan 0.000 0.274 8 P C -1.287 176.056 177.300 0.072 0.000 1.231 8 P CA -0.235 62.898 63.100 0.054 0.000 0.790 8 P CB 0.923 32.663 31.700 0.068 0.000 0.951 9 Q N 0.658 120.499 119.800 0.069 0.000 2.227 9 Q HA 0.522 4.862 4.340 -0.000 0.000 0.245 9 Q C -1.147 174.938 176.000 0.142 0.000 0.926 9 Q CA -0.366 55.481 55.803 0.074 0.000 0.895 9 Q CB 1.522 30.273 28.738 0.023 0.000 1.230 9 Q HN 0.497 nan 8.270 nan 0.000 0.450 10 F N 1.531 121.466 119.950 -0.025 0.000 2.631 10 F HA 0.357 4.883 4.527 -0.000 0.000 0.308 10 F C -1.548 174.218 175.800 -0.056 0.000 1.097 10 F CA -0.770 57.213 58.000 -0.029 0.000 0.952 10 F CB 1.699 40.688 39.000 -0.018 0.000 1.307 10 F HN 0.648 nan 8.300 nan 0.000 0.450 11 N N 4.089 122.261 118.700 -0.880 0.000 2.258 11 N HA 0.664 5.404 4.740 -0.000 0.000 0.299 11 N C -2.206 173.049 175.510 -0.424 0.000 1.047 11 N CA -0.821 51.950 53.050 -0.465 0.000 0.814 11 N CB 2.300 40.589 38.487 -0.330 0.000 1.413 11 N HN 0.584 nan 8.380 nan 0.000 0.478 12 L N 1.275 122.345 121.223 -0.255 0.000 2.322 12 L HA 0.545 4.885 4.340 -0.000 0.000 0.279 12 L C 0.132 176.853 176.870 -0.249 0.000 1.036 12 L CA -0.899 53.758 54.840 -0.305 0.000 0.807 12 L CB 1.509 43.120 42.059 -0.747 0.000 1.226 12 L HN 0.526 nan 8.230 nan 0.000 0.433 13 R N 2.304 122.756 120.500 -0.081 0.000 2.358 13 R HA 0.391 4.731 4.340 -0.000 0.000 0.309 13 R C -1.509 174.959 176.300 0.280 0.000 1.026 13 R CA -0.530 55.598 56.100 0.047 0.000 0.909 13 R CB 1.218 31.547 30.300 0.048 0.000 1.153 13 R HN 0.388 nan 8.270 nan 0.000 0.515 14 W N 2.970 124.285 121.300 0.026 0.000 2.882 14 W HA 0.420 5.080 4.660 0.001 0.000 0.345 14 W C -1.976 174.556 176.519 0.021 0.000 1.125 14 W CA -2.602 54.760 57.345 0.029 0.000 1.167 14 W CB 0.383 29.866 29.460 0.038 0.000 1.431 14 W HN 0.311 nan 8.180 nan 0.000 0.543 15 P HA 0.100 nan 4.420 nan 0.000 0.268 15 P C 0.847 178.222 177.300 0.124 0.000 1.204 15 P CA -0.054 63.114 63.100 0.112 0.000 0.768 15 P CB 1.106 32.828 31.700 0.037 0.000 0.842 16 R N 2.209 122.765 120.500 0.092 0.000 2.133 16 R HA -0.243 4.097 4.340 -0.000 0.000 0.247 16 R C 1.404 177.746 176.300 0.070 0.000 1.151 16 R CA 2.068 58.216 56.100 0.080 0.000 0.971 16 R CB -0.072 30.260 30.300 0.052 0.000 0.866 16 R HN 0.434 nan 8.270 nan 0.000 0.447 17 E N -0.226 120.002 120.200 0.048 0.000 2.051 17 E HA -0.152 4.197 4.350 -0.000 0.000 0.192 17 E C 1.990 178.613 176.600 0.038 0.000 0.991 17 E CA 1.645 58.063 56.400 0.031 0.000 0.799 17 E CB -0.188 29.519 29.700 0.010 0.000 0.748 17 E HN 0.148 nan 8.360 nan 0.000 0.449 18 V N 0.783 120.718 119.914 0.035 0.000 2.343 18 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 18 V C 2.290 178.467 176.094 0.138 0.000 1.051 18 V CA 1.436 63.750 62.300 0.023 0.000 1.036 18 V CB -0.509 31.250 31.823 -0.108 0.000 0.654 18 V HN 0.211 nan 8.190 nan 0.000 0.451 19 L N -0.141 121.216 121.223 0.223 0.000 1.994 19 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 19 L C 2.501 179.457 176.870 0.144 0.000 1.071 19 L CA 1.827 56.822 54.840 0.258 0.000 0.745 19 L CB -0.698 41.491 42.059 0.217 0.000 0.892 19 L HN 0.345 nan 8.230 nan 0.000 0.431 20 D N -0.263 120.193 120.400 0.093 0.000 2.104 20 D HA -0.225 4.414 4.640 -0.000 0.000 0.194 20 D C 2.034 178.357 176.300 0.039 0.000 0.994 20 D CA 1.250 55.281 54.000 0.052 0.000 0.830 20 D CB -0.256 40.566 40.800 0.037 0.000 0.959 20 D HN 0.158 nan 8.370 nan 0.000 0.452 21 L N 0.696 121.944 121.223 0.043 0.000 2.017 21 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 21 L C 2.295 179.178 176.870 0.023 0.000 1.073 21 L CA 1.342 56.197 54.840 0.024 0.000 0.745 21 L CB -0.450 41.623 42.059 0.023 0.000 0.894 21 L HN -0.125 nan 8.230 nan 0.000 0.432 22 V N -0.238 119.723 119.914 0.080 0.000 2.407 22 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 22 V C 2.774 178.866 176.094 -0.003 0.000 1.055 22 V CA 2.045 64.408 62.300 0.105 0.000 1.049 22 V CB -0.707 31.290 31.823 0.289 0.000 0.662 22 V HN 0.499 nan 8.190 nan 0.000 0.455 23 R N -0.002 120.514 120.500 0.027 0.000 2.081 23 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 23 R C 2.468 178.733 176.300 -0.057 0.000 1.131 23 R CA 1.760 57.856 56.100 -0.006 0.000 0.960 23 R CB -0.223 30.088 30.300 0.018 0.000 0.856 23 R HN 0.406 nan 8.270 nan 0.000 0.436 24 K N 0.099 120.469 120.400 -0.051 0.000 1.985 24 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 24 K C 1.974 178.501 176.600 -0.120 0.000 1.047 24 K CA 1.864 58.113 56.287 -0.064 0.000 0.932 24 K CB -0.205 32.271 32.500 -0.040 0.000 0.716 24 K HN 0.238 nan 8.250 nan 0.000 0.439 25 V N -1.223 118.591 119.914 -0.167 0.000 2.720 25 V HA -0.095 4.025 4.120 -0.000 0.000 0.256 25 V C 2.066 177.867 176.094 -0.488 0.000 1.082 25 V CA 1.784 63.924 62.300 -0.267 0.000 1.101 25 V CB -0.768 30.915 31.823 -0.233 0.000 0.693 25 V HN 0.304 nan 8.190 nan 0.000 0.479 26 A N 0.572 123.063 122.820 -0.549 0.000 1.929 26 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 26 A C 2.290 179.746 177.584 -0.214 0.000 1.176 26 A CA 1.556 53.274 52.037 -0.532 0.000 0.628 26 A CB -0.506 18.323 19.000 -0.285 0.000 0.816 26 A HN 0.737 nan 8.150 nan 0.000 0.444 27 E N 0.188 120.300 120.200 -0.146 0.000 2.072 27 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 27 E C 1.788 178.347 176.600 -0.067 0.000 0.985 27 E CA 1.263 57.616 56.400 -0.078 0.000 0.801 27 E CB -0.203 29.464 29.700 -0.055 0.000 0.750 27 E HN 0.701 nan 8.360 nan 0.000 0.452 28 E N 0.324 120.473 120.200 -0.084 0.000 2.048 28 E HA -0.227 4.123 4.350 -0.000 0.000 0.202 28 E C 1.597 178.173 176.600 -0.040 0.000 1.021 28 E CA 1.590 57.955 56.400 -0.058 0.000 0.825 28 E CB -0.201 29.460 29.700 -0.065 0.000 0.756 28 E HN 0.306 nan 8.360 nan 0.000 0.454 29 N N -0.256 118.413 118.700 -0.052 0.000 2.575 29 N HA 0.016 4.756 4.740 -0.000 0.000 0.192 29 N C 0.416 175.931 175.510 0.010 0.000 1.200 29 N CA 0.941 53.989 53.050 -0.002 0.000 0.897 29 N CB 0.275 38.785 38.487 0.038 0.000 0.990 29 N HN 0.307 nan 8.380 nan 0.000 0.449 30 G N 0.233 109.028 108.800 -0.009 0.000 2.295 30 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.287 30 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.287 30 G C -0.187 174.721 174.900 0.014 0.000 1.055 30 G CA 0.317 45.418 45.100 0.001 0.000 0.922 30 G HN 0.274 nan 8.290 nan 0.000 0.503 31 M N -0.129 119.480 119.600 0.014 0.000 2.658 31 M HA 0.536 5.016 4.480 -0.000 0.000 0.295 31 M C 0.687 177.005 176.300 0.031 0.000 1.248 31 M CA -0.559 54.767 55.300 0.044 0.000 0.843 31 M CB 2.286 34.955 32.600 0.115 0.000 1.749 31 M HN 0.453 nan 8.290 nan 0.000 0.464 32 S N 0.073 115.799 115.700 0.045 0.000 2.645 32 S HA 0.370 4.840 4.470 -0.000 0.000 0.266 32 S C 0.796 175.446 174.600 0.082 0.000 1.258 32 S CA -0.877 57.345 58.200 0.037 0.000 0.990 32 S CB 0.934 64.148 63.200 0.023 0.000 0.967 32 S HN 0.494 nan 8.310 nan 0.000 0.556 33 V N 1.532 121.489 119.914 0.072 0.000 2.358 33 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 33 V C 2.693 178.869 176.094 0.136 0.000 1.047 33 V CA 2.219 64.594 62.300 0.124 0.000 1.035 33 V CB -1.642 30.228 31.823 0.078 0.000 0.658 33 V HN 0.964 nan 8.190 nan 0.000 0.452 34 N N 0.833 119.574 118.700 0.070 0.000 2.061 34 N HA -0.192 4.548 4.740 -0.000 0.000 0.193 34 N C 1.853 177.410 175.510 0.078 0.000 1.030 34 N CA 2.149 55.229 53.050 0.050 0.000 0.856 34 N CB -0.203 38.289 38.487 0.009 0.000 1.023 34 N HN 0.467 nan 8.380 nan 0.000 0.424 35 S N -1.186 114.560 115.700 0.077 0.000 2.387 35 S HA -0.088 4.382 4.470 -0.000 0.000 0.226 35 S C 1.637 176.347 174.600 0.184 0.000 1.026 35 S CA 0.581 58.834 58.200 0.089 0.000 0.972 35 S CB -0.608 62.620 63.200 0.046 0.000 0.814 35 S HN 0.470 nan 8.310 nan 0.000 0.477 36 Y N 2.503 122.847 120.300 0.073 0.000 2.114 36 Y HA -0.073 4.477 4.550 -0.000 0.000 0.284 36 Y C 1.887 177.834 175.900 0.079 0.000 1.143 36 Y CA 1.082 59.224 58.100 0.071 0.000 1.135 36 Y CB -0.524 37.971 38.460 0.058 0.000 0.980 36 Y HN 0.158 nan 8.280 nan 0.000 0.499 37 I N -0.947 119.651 120.570 0.047 0.000 2.493 37 I HA -0.305 3.865 4.170 -0.000 0.000 0.254 37 I C 2.067 178.150 176.117 -0.057 0.000 1.160 37 I CA 1.433 62.714 61.300 -0.030 0.000 1.445 37 I CB -0.536 37.515 38.000 0.085 0.000 1.086 37 I HN 0.289 nan 8.210 nan 0.000 0.433 38 Y N 1.624 121.858 120.300 -0.110 0.000 2.242 38 Y HA -0.296 4.253 4.550 -0.000 0.000 0.291 38 Y C 2.637 178.437 175.900 -0.166 0.000 1.137 38 Y CA 1.650 59.678 58.100 -0.120 0.000 1.181 38 Y CB -0.100 38.323 38.460 -0.062 0.000 0.989 38 Y HN 0.083 nan 8.280 nan 0.000 0.527 39 Q N 0.519 120.292 119.800 -0.046 0.000 2.050 39 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 39 Q C 2.115 177.946 176.000 -0.281 0.000 0.980 39 Q CA 2.239 57.954 55.803 -0.146 0.000 0.840 39 Q CB -0.453 28.221 28.738 -0.106 0.000 0.898 39 Q HN 0.635 nan 8.270 nan 0.000 0.424 40 L N -1.127 119.888 121.223 -0.347 0.000 2.017 40 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 40 L C 2.278 178.948 176.870 -0.334 0.000 1.073 40 L CA 0.824 55.472 54.840 -0.319 0.000 0.745 40 L CB -0.638 41.231 42.059 -0.317 0.000 0.894 40 L HN 0.104 nan 8.230 nan 0.000 0.432 41 V N -0.318 119.350 119.914 -0.410 0.000 2.255 41 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 41 V C 2.632 178.207 176.094 -0.865 0.000 1.051 41 V CA 1.718 63.634 62.300 -0.640 0.000 1.018 41 V CB -0.346 31.095 31.823 -0.637 0.000 0.641 41 V HN 0.369 nan 8.190 nan 0.000 0.445 42 M N -0.813 118.362 119.600 -0.709 0.000 2.159 42 M HA -0.121 4.358 4.480 -0.000 0.000 0.263 42 M C 2.197 178.324 176.300 -0.288 0.000 1.063 42 M CA 1.498 56.480 55.300 -0.529 0.000 1.110 42 M CB -1.154 31.138 32.600 -0.513 0.000 1.374 42 M HN 0.357 nan 8.290 nan 0.000 0.411 43 E N -0.360 119.690 120.200 -0.251 0.000 2.110 43 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 43 E C 2.165 178.697 176.600 -0.113 0.000 0.988 43 E CA 1.149 57.463 56.400 -0.144 0.000 0.804 43 E CB -0.553 29.071 29.700 -0.127 0.000 0.745 43 E HN 0.403 nan 8.360 nan 0.000 0.458 44 S N -0.163 115.434 115.700 -0.173 0.000 2.355 44 S HA -0.099 4.371 4.470 -0.000 0.000 0.222 44 S C 1.770 176.410 174.600 0.066 0.000 1.031 44 S CA 0.599 58.745 58.200 -0.089 0.000 0.993 44 S CB -0.188 62.924 63.200 -0.146 0.000 0.859 44 S HN 0.072 nan 8.310 nan 0.000 0.453 45 F N 2.429 122.327 119.950 -0.086 0.000 2.095 45 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 45 F C 2.388 178.152 175.800 -0.061 0.000 1.104 45 F CA 1.308 59.263 58.000 -0.075 0.000 1.232 45 F CB -1.261 37.683 39.000 -0.094 0.000 0.987 45 F HN 0.301 nan 8.300 nan 0.000 0.475 46 K N 0.858 121.339 120.400 0.136 0.000 2.020 46 K HA -0.272 4.048 4.320 -0.000 0.000 0.212 46 K C 2.233 178.855 176.600 0.037 0.000 1.050 46 K CA 2.014 58.335 56.287 0.057 0.000 0.929 46 K CB -0.293 32.215 32.500 0.014 0.000 0.714 46 K HN 0.134 nan 8.250 nan 0.000 0.443 47 K N 0.821 121.238 120.400 0.027 0.000 2.103 47 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 47 K C 1.304 177.919 176.600 0.025 0.000 1.048 47 K CA 1.805 58.102 56.287 0.016 0.000 0.930 47 K CB 0.105 32.607 32.500 0.003 0.000 0.716 47 K HN 0.260 nan 8.250 nan 0.000 0.444 48 E N -1.079 119.149 120.200 0.046 0.000 2.476 48 E HA 0.063 4.413 4.350 -0.000 0.000 0.191 48 E C 0.517 177.128 176.600 0.018 0.000 1.064 48 E CA 0.323 56.744 56.400 0.035 0.000 0.866 48 E CB 0.386 30.119 29.700 0.055 0.000 0.952 48 E HN 0.548 nan 8.360 nan 0.000 0.492 49 G N 2.187 110.999 108.800 0.020 0.000 2.168 49 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.257 49 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.257 49 G C 0.300 175.194 174.900 -0.010 0.000 0.997 49 G CA 0.500 45.604 45.100 0.006 0.000 0.708 49 G HN 0.200 nan 8.290 nan 0.000 0.520 50 R N 0.000 120.492 120.500 -0.014 0.000 2.786 50 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 50 R CA 0.000 56.051 56.100 -0.082 0.000 0.921 50 R CB 0.000 30.176 30.300 -0.206 0.000 0.687 50 R HN 0.000 nan 8.270 nan 0.000 0.535