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 2ds7_1_A DATA FIRST_RESID 12 DATA SEQUENCE LYCSFCGKSQ HEVRKLIAGP SVYICDECVD LXNDIIREEI 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.480 176.870 -0.650 0.000 1.165 12 L CA 0.000 54.558 54.840 -0.469 0.000 0.813 12 L CB 0.000 41.718 42.059 -0.569 0.000 0.961 13 Y N 0.532 120.730 120.300 -0.171 0.000 2.576 13 Y HA 0.472 5.022 4.550 0.001 0.000 0.346 13 Y C 0.215 176.154 175.900 0.065 0.000 1.018 13 Y CA -0.897 57.179 58.100 -0.039 0.000 1.050 13 Y CB 1.679 40.145 38.460 0.010 0.000 1.280 13 Y HN 0.558 nan 8.280 nan 0.000 0.474 14 C N 1.651 121.102 119.300 0.253 0.000 2.555 14 C HA 0.209 4.669 4.460 0.001 0.000 0.385 14 C C 1.303 176.486 174.990 0.321 0.000 1.296 14 C CA 0.015 59.204 59.018 0.284 0.000 1.757 14 C CB -1.150 26.717 27.740 0.212 0.000 2.445 14 C HN 0.922 nan 8.230 nan 0.000 0.571 15 S N 4.168 120.100 115.700 0.385 0.000 2.584 15 S HA -0.035 4.436 4.470 0.001 0.000 0.240 15 S C 0.765 175.407 174.600 0.069 0.000 0.975 15 S CA 1.188 59.517 58.200 0.214 0.000 0.949 15 S CB -0.231 63.058 63.200 0.149 0.000 0.761 15 S HN 0.884 nan 8.310 nan 0.000 0.536 16 F N -0.437 119.557 119.950 0.073 0.000 2.637 16 F HA 0.203 4.731 4.527 0.000 0.000 0.284 16 F C 1.985 177.811 175.800 0.044 0.000 1.105 16 F CA -0.365 57.664 58.000 0.049 0.000 1.356 16 F CB -0.051 38.975 39.000 0.043 0.000 1.096 16 F HN 0.395 nan 8.300 nan 0.000 0.616 17 C N -1.889 117.555 119.300 0.239 0.000 3.642 17 C HA 0.728 5.189 4.460 0.001 0.000 0.305 17 C C 1.909 176.972 174.990 0.121 0.000 1.492 17 C CA -0.138 58.968 59.018 0.146 0.000 1.809 17 C CB 0.229 28.044 27.740 0.126 0.000 2.639 17 C HN 0.727 nan 8.230 nan 0.000 0.672 18 G N 1.813 110.700 108.800 0.145 0.000 2.302 18 G HA2 -0.281 3.680 3.960 0.001 0.000 0.263 18 G HA3 -0.281 3.680 3.960 0.001 0.000 0.263 18 G C 0.214 175.246 174.900 0.221 0.000 0.995 18 G CA 0.732 45.921 45.100 0.147 0.000 0.622 18 G HN 0.755 nan 8.290 nan 0.000 0.538 19 K N 1.540 122.039 120.400 0.165 0.000 2.518 19 K HA 0.343 4.664 4.320 0.001 0.000 0.276 19 K C 1.232 177.906 176.600 0.123 0.000 0.974 19 K CA 0.686 57.054 56.287 0.135 0.000 0.986 19 K CB 0.484 33.029 32.500 0.074 0.000 0.901 19 K HN 0.587 nan 8.250 nan 0.000 0.497 20 S N 0.348 116.062 115.700 0.022 0.000 2.669 20 S HA -0.043 4.428 4.470 0.001 0.000 0.270 20 S C 1.239 175.701 174.600 -0.231 0.000 1.225 20 S CA -0.561 57.472 58.200 -0.278 0.000 0.991 20 S CB 1.749 64.717 63.200 -0.387 0.000 0.987 20 S HN 0.573 nan 8.310 nan 0.000 0.552 21 Q N 0.308 119.905 119.800 -0.338 0.000 2.217 21 Q HA -0.231 4.110 4.340 0.001 0.000 0.209 21 Q C 2.497 178.409 176.000 -0.146 0.000 0.988 21 Q CA 2.865 58.529 55.803 -0.231 0.000 0.878 21 Q CB -1.881 26.700 28.738 -0.262 0.000 0.909 21 Q HN 1.081 nan 8.270 nan 0.000 0.424 22 H N -0.916 118.070 119.070 -0.140 0.000 2.431 22 H HA 0.244 4.800 4.556 0.001 0.000 0.295 22 H C 1.827 177.121 175.328 -0.057 0.000 1.038 22 H CA 1.001 56.998 56.048 -0.086 0.000 1.360 22 H CB -0.413 29.302 29.762 -0.078 0.000 1.433 22 H HN 0.742 nan 8.280 nan 0.000 0.536 23 E N 0.452 120.621 120.200 -0.051 0.000 2.409 23 E HA 0.095 4.445 4.350 0.001 0.000 0.198 23 E C 0.767 177.356 176.600 -0.017 0.000 1.024 23 E CA 0.831 57.218 56.400 -0.022 0.000 0.861 23 E CB 0.093 29.792 29.700 -0.003 0.000 0.788 23 E HN 0.713 nan 8.360 nan 0.000 0.521 24 V N -4.591 115.306 119.914 -0.027 0.000 3.126 24 V HA 0.640 4.760 4.120 0.001 0.000 0.314 24 V C 0.990 177.070 176.094 -0.024 0.000 1.138 24 V CA -0.338 61.950 62.300 -0.018 0.000 1.034 24 V CB 1.529 33.345 31.823 -0.012 0.000 1.075 24 V HN -0.096 nan 8.190 nan 0.000 0.442 25 R N 0.783 121.272 120.500 -0.017 0.000 2.057 25 R HA 0.292 4.632 4.340 0.001 0.000 0.229 25 R C 1.201 177.489 176.300 -0.020 0.000 1.136 25 R CA 1.878 57.968 56.100 -0.018 0.000 0.952 25 R CB -0.434 29.858 30.300 -0.013 0.000 0.848 25 R HN 0.884 nan 8.270 nan 0.000 0.430 26 K N -1.119 119.271 120.400 -0.017 0.000 2.508 26 K HA 0.631 4.951 4.320 0.001 0.000 0.260 26 K C -2.100 174.495 176.600 -0.008 0.000 0.949 26 K CA -0.845 55.433 56.287 -0.014 0.000 0.834 26 K CB 1.808 34.303 32.500 -0.009 0.000 1.365 26 K HN 0.111 nan 8.250 nan 0.000 0.437 27 L N 4.848 126.070 121.223 -0.001 0.000 2.404 27 L HA 0.504 4.845 4.340 0.001 0.000 0.272 27 L C -1.149 175.769 176.870 0.080 0.000 0.980 27 L CA -0.356 54.500 54.840 0.027 0.000 0.836 27 L CB 1.388 43.428 42.059 -0.031 0.000 1.238 27 L HN 0.599 nan 8.230 nan 0.000 0.408 28 I N 3.662 124.294 120.570 0.104 0.000 2.532 28 I HA 0.550 4.720 4.170 0.001 0.000 0.292 28 I C 0.461 176.693 176.117 0.193 0.000 1.014 28 I CA -0.585 60.778 61.300 0.104 0.000 1.340 28 I CB 1.667 39.690 38.000 0.039 0.000 1.422 28 I HN 0.735 nan 8.210 nan 0.000 0.528 29 A N 4.248 127.147 122.820 0.131 0.000 2.274 29 A HA 0.716 5.037 4.320 0.001 0.000 0.309 29 A C 0.175 177.722 177.584 -0.063 0.000 1.226 29 A CA -0.240 51.826 52.037 0.048 0.000 0.853 29 A CB 0.583 19.636 19.000 0.087 0.000 1.146 29 A HN 0.880 nan 8.150 nan 0.000 0.518 30 G N 1.241 109.933 108.800 -0.180 0.000 2.887 30 G HA2 0.558 4.519 3.960 0.001 0.000 0.277 30 G HA3 0.558 4.519 3.960 0.001 0.000 0.277 30 G C -1.686 173.138 174.900 -0.126 0.000 1.346 30 G CA -1.252 43.783 45.100 -0.107 0.000 1.058 30 G HN 0.402 nan 8.290 nan 0.000 0.535 31 P HA 0.052 nan 4.420 nan 0.000 0.220 31 P C 1.041 178.290 177.300 -0.086 0.000 1.144 31 P CA 2.633 65.697 63.100 -0.060 0.000 0.800 31 P CB 0.349 32.030 31.700 -0.032 0.000 0.772 32 S N -2.878 112.740 115.700 -0.137 0.000 1.913 32 S HA 0.125 4.596 4.470 0.001 0.000 0.231 32 S C 0.559 175.000 174.600 -0.265 0.000 0.854 32 S CA 0.157 58.261 58.200 -0.160 0.000 1.513 32 S CB -0.555 nan 63.200 nan 0.000 1.020 32 S HN 0.023 nan 8.310 nan 0.000 0.455 33 V N -0.693 119.100 119.914 -0.202 0.000 3.641 33 V HA 0.848 4.968 4.120 0.001 0.000 0.286 33 V C -0.392 175.489 176.094 -0.355 0.000 1.027 33 V CA -0.387 61.833 62.300 -0.133 0.000 1.032 33 V CB 0.382 32.255 31.823 0.085 0.000 1.238 33 V HN 0.442 nan 8.190 nan 0.000 0.439 34 Y N 0.185 120.595 120.300 0.184 0.000 2.361 34 Y HA 0.725 5.276 4.550 0.001 0.000 0.328 34 Y C -0.665 175.339 175.900 0.174 0.000 1.044 34 Y CA -0.860 57.324 58.100 0.141 0.000 1.085 34 Y CB 1.746 40.276 38.460 0.116 0.000 1.194 34 Y HN 0.543 nan 8.280 nan 0.000 0.438 35 I N 3.756 124.444 120.570 0.198 0.000 2.389 35 I HA 0.443 4.614 4.170 0.001 0.000 0.288 35 I C 0.157 176.279 176.117 0.008 0.000 0.999 35 I CA -0.804 60.494 61.300 -0.004 0.000 1.129 35 I CB 0.818 38.678 38.000 -0.235 0.000 1.288 35 I HN 0.692 nan 8.210 nan 0.000 0.444 36 C N 3.449 122.754 119.300 0.008 0.000 2.403 36 C HA 0.396 4.857 4.460 0.001 0.000 0.361 36 C C 1.804 176.775 174.990 -0.032 0.000 1.274 36 C CA -0.264 58.756 59.018 0.003 0.000 2.433 36 C CB 1.056 28.808 27.740 0.021 0.000 2.323 36 C HN 0.946 nan 8.230 nan 0.000 0.614 37 D N 0.651 121.037 120.400 -0.022 0.000 2.149 37 D HA -0.229 4.412 4.640 0.001 0.000 0.198 37 D C 1.504 177.786 176.300 -0.030 0.000 0.990 37 D CA 1.854 55.838 54.000 -0.028 0.000 0.839 37 D CB -0.487 40.302 40.800 -0.019 0.000 0.948 37 D HN 0.872 nan 8.370 nan 0.000 0.460 38 E N 0.055 120.244 120.200 -0.019 0.000 2.058 38 E HA -0.142 4.209 4.350 0.001 0.000 0.194 38 E C 2.392 178.978 176.600 -0.024 0.000 0.997 38 E CA 1.447 57.840 56.400 -0.013 0.000 0.801 38 E CB -0.165 29.538 29.700 0.004 0.000 0.746 38 E HN 0.324 nan 8.360 nan 0.000 0.450 39 C N 0.252 119.528 119.300 -0.040 0.000 2.432 39 C HA -0.047 4.414 4.460 0.001 0.000 0.280 39 C C 2.641 177.553 174.990 -0.130 0.000 1.353 39 C CA 0.117 59.087 59.018 -0.079 0.000 1.766 39 C CB -0.590 27.072 27.740 -0.130 0.000 1.924 39 C HN 0.257 nan 8.230 nan 0.000 0.509 40 V N 0.920 120.761 119.914 -0.122 0.000 2.379 40 V HA -0.169 3.951 4.120 0.001 0.000 0.245 40 V C 2.184 178.237 176.094 -0.067 0.000 1.044 40 V CA 2.005 64.237 62.300 -0.113 0.000 1.036 40 V CB -0.628 31.140 31.823 -0.092 0.000 0.664 40 V HN 0.482 nan 8.190 nan 0.000 0.453 41 D N -0.006 120.366 120.400 -0.046 0.000 2.123 41 D HA -0.090 4.551 4.640 0.001 0.000 0.196 41 D C 1.262 177.548 176.300 -0.024 0.000 0.992 41 D CA 0.897 54.879 54.000 -0.029 0.000 0.833 41 D CB -0.244 40.544 40.800 -0.019 0.000 0.954 41 D HN 0.296 nan 8.370 nan 0.000 0.455 45 D N 2.116 122.512 120.400 -0.006 0.000 2.117 45 D HA 0.034 4.675 4.640 0.001 0.000 0.197 45 D C 2.051 178.352 176.300 0.003 0.000 0.987 45 D CA 0.974 54.973 54.000 -0.001 0.000 0.829 45 D CB -0.098 40.702 40.800 0.001 0.000 0.961 45 D HN 0.461 nan 8.370 nan 0.000 0.460 46 I N 0.611 121.184 120.570 0.005 0.000 2.163 46 I HA -0.255 3.916 4.170 0.001 0.000 0.243 46 I C 2.436 178.558 176.117 0.008 0.000 1.085 46 I CA 0.929 62.236 61.300 0.010 0.000 1.347 46 I CB -0.166 37.845 38.000 0.017 0.000 1.044 46 I HN -0.027 nan 8.210 nan 0.000 0.408 47 I N 0.538 121.111 120.570 0.005 0.000 2.286 47 I HA -0.233 3.937 4.170 0.001 0.000 0.245 47 I C 3.012 179.131 176.117 0.002 0.000 1.104 47 I CA 1.195 62.498 61.300 0.004 0.000 1.397 47 I CB -0.342 37.658 38.000 0.001 0.000 1.072 47 I HN 0.161 nan 8.210 nan 0.000 0.417 48 R N 0.821 121.321 120.500 0.000 0.000 2.323 48 R HA -0.006 4.335 4.340 0.001 0.000 0.198 48 R C 0.921 177.222 176.300 0.002 0.000 0.988 48 R CA 0.556 56.657 56.100 0.000 0.000 1.041 48 R CB -1.333 28.966 30.300 -0.002 0.000 0.926 48 R HN 0.506 nan 8.270 nan 0.000 0.476 49 E N -1.234 118.968 120.200 0.003 0.000 2.269 49 E HA -0.213 4.138 4.350 0.001 0.000 0.223 49 E C -0.101 176.501 176.600 0.003 0.000 1.244 49 E CA 0.791 57.194 56.400 0.004 0.000 0.713 49 E CB -1.913 27.790 29.700 0.004 0.000 1.178 49 E HN 0.928 nan 8.360 nan 0.000 0.370 50 E N -0.037 120.165 120.200 0.003 0.000 2.393 50 E HA 0.778 5.129 4.350 0.001 0.000 0.273 50 E C -0.314 176.287 176.600 0.002 0.000 0.918 50 E CA -0.325 56.076 56.400 0.002 0.000 0.773 50 E CB 1.355 31.056 29.700 0.001 0.000 1.275 50 E HN 0.212 nan 8.360 nan 0.000 0.451 51 I N 0.000 120.571 120.570 0.002 0.000 2.984 51 I HA 0.000 4.170 4.170 0.001 0.000 0.288 51 I CA 0.000 61.302 61.300 0.003 0.000 1.566 51 I CB 0.000 38.002 38.000 0.004 0.000 1.214 51 I HN 0.000 nan 8.210 nan 0.000 0.494