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 3lw5_1_J DATA FIRST_RESID 1 DATA SEQUENCE MRDLKTYLSV APVVSTLWFG ALAGLLIEIN RFFPDALIFP FF 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.160 176.300 -0.234 0.000 1.140 1 M CA 0.000 55.218 55.300 -0.136 0.000 0.988 1 M CB 0.000 32.530 32.600 -0.117 0.000 1.302 2 R N 0.495 120.784 120.500 -0.352 0.000 2.510 2 R HA 0.541 4.881 4.340 -0.000 0.000 0.287 2 R C -1.011 175.062 176.300 -0.378 0.000 1.084 2 R CA -0.402 55.247 56.100 -0.752 0.000 0.934 2 R CB 1.896 31.239 30.300 -1.595 0.000 1.201 2 R HN 0.119 nan 8.270 nan 0.000 0.431 3 D N 1.459 121.860 120.400 0.001 0.000 3.013 3 D HA 0.405 5.045 4.640 -0.000 0.000 0.235 3 D C -0.630 175.851 176.300 0.302 0.000 1.540 3 D CA 0.424 54.514 54.000 0.150 0.000 1.303 3 D CB 0.759 41.598 40.800 0.065 0.000 0.980 3 D HN 0.250 nan 8.370 nan 0.000 0.250 4 L N 0.832 122.187 121.223 0.220 0.000 2.568 4 L HA 0.420 4.760 4.340 -0.000 0.000 0.262 4 L C -1.145 175.755 176.870 0.051 0.000 0.980 4 L CA -0.417 54.489 54.840 0.110 0.000 0.882 4 L CB 1.480 43.577 42.059 0.064 0.000 1.198 4 L HN 0.156 nan 8.230 nan 0.000 0.425 5 K N 2.728 123.117 120.400 -0.019 0.000 1.970 5 K HA -0.044 4.276 4.320 -0.000 0.000 0.950 5 K C -0.274 176.280 176.600 -0.077 0.000 0.794 5 K CA 0.511 56.767 56.287 -0.052 0.000 0.916 5 K CB -0.218 32.275 32.500 -0.012 0.000 3.123 5 K HN 0.973 nan 8.250 nan 0.000 0.224 6 T N -2.384 112.027 114.554 -0.239 0.000 0.541 6 T HA -0.278 4.072 4.350 -0.000 0.000 0.774 6 T C 0.111 174.789 174.700 -0.038 0.000 0.992 6 T CA 1.211 63.145 62.100 -0.276 0.000 4.077 6 T CB -0.446 68.338 68.868 -0.140 0.000 2.303 6 T HN 0.470 nan 8.240 nan 0.000 0.398 7 Y N 0.454 120.742 120.300 -0.019 0.000 3.338 7 Y HA 0.683 5.232 4.550 -0.000 0.000 0.293 7 Y C 0.908 176.796 175.900 -0.019 0.000 1.809 7 Y CA -1.832 56.257 58.100 -0.018 0.000 0.882 7 Y CB 0.415 38.863 38.460 -0.019 0.000 1.367 7 Y HN 0.621 nan 8.280 nan 0.000 0.672 8 L N 0.226 121.565 121.223 0.194 0.000 2.439 8 L HA 0.229 4.568 4.340 -0.000 0.000 0.259 8 L C 0.744 177.646 176.870 0.054 0.000 1.129 8 L CA 0.480 55.368 54.840 0.079 0.000 0.803 8 L CB 1.270 43.351 42.059 0.036 0.000 1.161 8 L HN 0.594 nan 8.230 nan 0.000 0.462 9 S N -0.111 115.604 115.700 0.026 0.000 2.272 9 S HA 0.493 4.963 4.470 -0.000 0.000 0.161 9 S C -0.211 174.389 174.600 -0.000 0.000 1.293 9 S CA 0.074 58.280 58.200 0.009 0.000 2.027 9 S CB 0.039 63.242 63.200 0.005 0.000 0.565 9 S HN 0.393 nan 8.310 nan 0.000 0.364 10 V N -0.359 119.554 119.914 -0.002 0.000 2.581 10 V HA 0.261 4.380 4.120 -0.000 0.000 0.398 10 V C -0.213 175.878 176.094 -0.006 0.000 1.103 10 V CA -0.760 61.536 62.300 -0.006 0.000 1.486 10 V CB -0.500 31.312 31.823 -0.018 0.000 1.875 10 V HN 1.018 nan 8.190 nan 0.000 0.374 11 A N 4.594 127.414 122.820 -0.000 0.000 2.275 11 A HA 0.858 5.178 4.320 -0.000 0.000 0.282 11 A C -0.554 177.033 177.584 0.006 0.000 1.275 11 A CA 0.091 52.131 52.037 0.005 0.000 0.842 11 A CB -0.352 18.655 19.000 0.012 0.000 1.280 11 A HN 0.840 nan 8.150 nan 0.000 0.508 12 P HA -0.089 nan 4.420 nan 0.000 0.212 12 P C 0.441 177.756 177.300 0.025 0.000 1.178 12 P CA 2.231 65.340 63.100 0.015 0.000 0.915 12 P CB -0.464 31.247 31.700 0.018 0.000 0.788 13 V N -2.541 117.395 119.914 0.036 0.000 2.266 13 V HA 0.330 4.450 4.120 -0.000 0.000 0.266 13 V C 0.905 177.038 176.094 0.065 0.000 1.036 13 V CA -0.459 61.876 62.300 0.058 0.000 0.828 13 V CB 0.648 32.515 31.823 0.073 0.000 1.081 13 V HN -0.203 nan 8.190 nan 0.000 0.449 14 V N 2.794 122.740 119.914 0.053 0.000 3.461 14 V HA -0.063 4.057 4.120 -0.000 0.000 0.267 14 V C 2.329 178.500 176.094 0.129 0.000 1.186 14 V CA 1.875 64.215 62.300 0.067 0.000 1.154 14 V CB 0.380 32.217 31.823 0.023 0.000 0.802 14 V HN 0.907 nan 8.190 nan 0.000 0.474 15 S N 0.583 116.366 115.700 0.138 0.000 2.419 15 S HA -0.169 4.301 4.470 -0.000 0.000 0.235 15 S C 1.989 176.774 174.600 0.309 0.000 1.019 15 S CA 1.863 60.217 58.200 0.257 0.000 0.982 15 S CB -0.231 63.085 63.200 0.193 0.000 0.789 15 S HN 0.866 nan 8.310 nan 0.000 0.490 16 T N -0.558 114.125 114.554 0.216 0.000 3.148 16 T HA 0.232 4.582 4.350 -0.000 0.000 0.253 16 T C 0.713 175.476 174.700 0.106 0.000 1.134 16 T CA 0.211 62.427 62.100 0.193 0.000 1.051 16 T CB 0.049 69.004 68.868 0.145 0.000 0.959 16 T HN 0.133 nan 8.240 nan 0.000 0.525 17 L N 0.672 121.978 121.223 0.138 0.000 3.141 17 L HA 0.416 4.756 4.340 -0.000 0.000 0.263 17 L C -0.022 176.998 176.870 0.250 0.000 1.312 17 L CA 0.060 54.969 54.840 0.115 0.000 1.012 17 L CB -0.279 41.833 42.059 0.089 0.000 1.408 17 L HN 0.579 nan 8.230 nan 0.000 0.559 18 W N -1.203 120.105 121.300 0.013 0.000 2.948 18 W HA -0.086 4.574 4.660 -0.000 0.000 0.171 18 W C 1.376 177.950 176.519 0.092 0.000 0.925 18 W CA -0.027 57.342 57.345 0.040 0.000 1.263 18 W CB -0.011 29.482 29.460 0.056 0.000 0.657 18 W HN 0.099 nan 8.180 nan 0.000 0.809 19 F N 2.758 122.742 119.950 0.056 0.000 2.037 19 F HA 0.317 4.844 4.527 -0.000 0.000 0.291 19 F C 1.406 177.159 175.800 -0.077 0.000 1.137 19 F CA 2.115 60.084 58.000 -0.053 0.000 1.178 19 F CB -0.909 38.102 39.000 0.020 0.000 0.995 19 F HN -0.246 nan 8.300 nan 0.000 0.472 20 G N 1.047 109.293 108.800 -0.923 0.000 2.340 20 G HA2 0.368 4.328 3.960 -0.000 0.000 0.245 20 G HA3 0.368 4.328 3.960 -0.000 0.000 0.245 20 G C -0.110 174.592 174.900 -0.330 0.000 1.294 20 G CA 0.100 44.753 45.100 -0.746 0.000 0.896 20 G HN 1.297 nan 8.290 nan 0.000 0.522 21 A N 1.984 124.636 122.820 -0.279 0.000 6.215 21 A HA -0.073 4.246 4.320 -0.000 0.000 0.239 21 A C 1.321 178.753 177.584 -0.253 0.000 2.274 21 A CA 0.838 52.764 52.037 -0.185 0.000 0.700 21 A CB -1.590 17.353 19.000 -0.095 0.000 0.946 21 A HN 2.370 nan 8.150 nan 0.000 0.354 22 L N -2.589 118.484 121.223 -0.251 0.000 3.483 22 L HA -0.335 4.005 4.340 -0.000 0.000 0.151 22 L C 2.763 179.427 176.870 -0.343 0.000 4.092 22 L CA 4.958 59.564 54.840 -0.390 0.000 0.973 22 L CB -1.417 40.096 42.059 -0.909 0.000 3.295 22 L HN 2.709 nan 8.230 nan 0.000 0.581 23 A N -1.044 121.517 122.820 -0.431 0.000 1.942 23 A HA -0.381 3.939 4.320 -0.000 0.000 0.227 23 A C 2.244 179.742 177.584 -0.144 0.000 1.445 23 A CA 3.860 55.757 52.037 -0.233 0.000 0.704 23 A CB -1.961 16.955 19.000 -0.140 0.000 0.841 23 A HN 1.094 nan 8.150 nan 0.000 0.495 24 G N -0.627 108.069 108.800 -0.173 0.000 2.513 24 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.219 24 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.219 24 G C 0.810 175.649 174.900 -0.102 0.000 1.160 24 G CA 0.978 45.995 45.100 -0.139 0.000 0.767 24 G HN 0.544 nan 8.290 nan 0.000 0.571 25 L N 1.016 122.170 121.223 -0.115 0.000 2.536 25 L HA 0.434 4.774 4.340 -0.000 0.000 0.282 25 L C 0.862 177.680 176.870 -0.087 0.000 1.147 25 L CA 0.160 54.944 54.840 -0.094 0.000 0.936 25 L CB 0.619 42.619 42.059 -0.098 0.000 1.279 25 L HN 0.408 nan 8.230 nan 0.000 0.461 26 L N 1.287 122.476 121.223 -0.056 0.000 1.768 26 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 26 L C 1.316 178.190 176.870 0.007 0.000 1.261 26 L CA 0.261 55.085 54.840 -0.027 0.000 1.367 26 L CB -0.516 41.520 42.059 -0.038 0.000 2.595 26 L HN 0.305 nan 8.230 nan 0.000 0.489 27 I N 1.723 122.292 120.570 -0.001 0.000 2.286 27 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 27 I C 2.075 178.202 176.117 0.017 0.000 1.115 27 I CA 1.386 62.696 61.300 0.015 0.000 1.392 27 I CB -0.111 37.891 38.000 0.002 0.000 1.065 27 I HN 0.324 nan 8.210 nan 0.000 0.418 28 E N 0.125 120.319 120.200 -0.010 0.000 2.268 28 E HA -0.151 4.198 4.350 -0.000 0.000 0.195 28 E C 1.897 178.483 176.600 -0.024 0.000 0.995 28 E CA 0.997 57.385 56.400 -0.020 0.000 0.836 28 E CB -0.036 29.633 29.700 -0.051 0.000 0.763 28 E HN 0.442 nan 8.360 nan 0.000 0.491 29 I N 0.436 120.999 120.570 -0.011 0.000 3.860 29 I HA -0.014 4.156 4.170 -0.000 0.000 0.319 29 I C 0.867 177.082 176.117 0.164 0.000 1.279 29 I CA 0.307 61.621 61.300 0.023 0.000 1.220 29 I CB 0.256 38.268 38.000 0.019 0.000 1.027 29 I HN -0.182 nan 8.210 nan 0.000 0.428 30 N N 0.959 119.733 118.700 0.122 0.000 2.320 30 N HA 0.134 4.874 4.740 -0.000 0.000 0.237 30 N C 1.131 176.711 175.510 0.116 0.000 1.129 30 N CA 0.064 53.199 53.050 0.142 0.000 0.854 30 N CB 0.011 38.557 38.487 0.098 0.000 1.083 30 N HN 0.452 nan 8.380 nan 0.000 0.504 31 R N -2.339 118.231 120.500 0.116 0.000 2.688 31 R HA 0.107 4.447 4.340 -0.000 0.000 0.236 31 R C 1.230 177.569 176.300 0.065 0.000 0.981 31 R CA -0.256 55.892 56.100 0.079 0.000 1.139 31 R CB -0.835 29.493 30.300 0.047 0.000 1.677 31 R HN 0.073 nan 8.270 nan 0.000 0.554 32 F N 2.033 121.912 119.950 -0.118 0.000 2.084 32 F HA 0.227 4.754 4.527 -0.000 0.000 0.296 32 F C 0.043 175.650 175.800 -0.321 0.000 1.111 32 F CA 0.886 58.721 58.000 -0.274 0.000 1.224 32 F CB 0.275 39.018 39.000 -0.428 0.000 0.991 32 F HN -0.134 nan 8.300 nan 0.000 0.471 33 F N 2.124 122.254 119.950 0.299 0.000 2.309 33 F HA 0.366 4.893 4.527 -0.000 0.000 0.366 33 F C -1.850 174.010 175.800 0.099 0.000 1.104 33 F CA -3.278 54.807 58.000 0.141 0.000 1.179 33 F CB -0.122 39.018 39.000 0.233 0.000 1.437 33 F HN -0.142 nan 8.300 nan 0.000 0.528 34 P HA -0.129 nan 4.420 nan 0.000 0.223 34 P C -0.116 177.258 177.300 0.123 0.000 1.144 34 P CA 1.474 64.641 63.100 0.112 0.000 0.783 34 P CB 0.416 32.151 31.700 0.058 0.000 0.771 35 D N -2.508 117.985 120.400 0.155 0.000 2.552 35 D HA 0.544 5.184 4.640 -0.000 0.000 0.239 35 D C -0.494 175.872 176.300 0.111 0.000 1.139 35 D CA -0.545 53.526 54.000 0.118 0.000 0.914 35 D CB 3.156 43.999 40.800 0.071 0.000 1.461 35 D HN -0.157 nan 8.370 nan 0.000 0.462 36 A N 0.291 123.152 122.820 0.069 0.000 3.827 36 A HA 0.746 5.065 4.320 -0.000 0.000 0.199 36 A C -0.025 177.570 177.584 0.018 0.000 0.867 36 A CA -0.305 51.752 52.037 0.034 0.000 0.776 36 A CB 0.618 19.645 19.000 0.044 0.000 1.446 36 A HN 0.597 nan 8.150 nan 0.000 0.768 37 L N -2.713 118.517 121.223 0.011 0.000 3.016 37 L HA -0.148 4.191 4.340 -0.000 0.000 0.451 37 L C 0.197 177.065 176.870 -0.004 0.000 0.759 37 L CA 1.247 56.090 54.840 0.005 0.000 2.420 37 L CB -1.294 40.770 42.059 0.008 0.000 1.202 37 L HN 0.740 nan 8.230 nan 0.000 0.573 38 I N -3.122 117.440 120.570 -0.012 0.000 2.901 38 I HA 0.423 4.593 4.170 -0.000 0.000 0.273 38 I C 0.291 176.388 176.117 -0.033 0.000 0.967 38 I CA 0.201 61.490 61.300 -0.018 0.000 1.810 38 I CB 0.687 38.679 38.000 -0.012 0.000 1.987 38 I HN 0.172 nan 8.210 nan 0.000 0.353 39 F N 1.575 121.493 119.950 -0.053 0.000 2.169 39 F HA 0.150 4.677 4.527 -0.000 0.000 0.472 39 F C -2.939 172.818 175.800 -0.072 0.000 1.299 39 F CA -1.905 56.026 58.000 -0.114 0.000 1.491 39 F CB -2.729 36.192 39.000 -0.132 0.000 3.234 39 F HN 0.055 nan 8.300 nan 0.000 0.601 40 P HA 0.820 nan 4.420 nan 0.000 0.274 40 P C -0.354 176.619 177.300 -0.546 0.000 1.256 40 P CA 0.129 63.028 63.100 -0.335 0.000 0.795 40 P CB 0.447 31.889 31.700 -0.430 0.000 1.038 41 F N -1.656 117.822 119.950 -0.786 0.000 2.664 41 F HA 0.799 5.326 4.527 -0.000 0.000 0.329 41 F C -0.621 174.548 175.800 -1.052 0.000 1.090 41 F CA -1.267 56.199 58.000 -0.890 0.000 0.978 41 F CB 0.621 39.405 39.000 -0.361 0.000 1.378 41 F HN 0.094 nan 8.300 nan 0.000 0.495 42 F N 0.000 120.067 119.950 0.196 0.000 2.286 42 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 42 F CA 0.000 58.066 58.000 0.109 0.000 1.383 42 F CB 0.000 39.063 39.000 0.104 0.000 1.145 42 F HN 0.000 nan 8.300 nan 0.000 0.574