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 2pxq_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDLNDFLEQX XXXXXXXXXX XXKVLVRXEA IINSXTXKER AKPEIIKGSR DATA SEQUENCE KRRIAAGSGX QVQDVNRLLK QFDDXQRXXK K 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.925 175.800 0.209 0.000 0.967 1 F CA 0.000 58.093 58.000 0.156 0.000 1.383 1 F CB 0.000 39.108 39.000 0.180 0.000 1.145 2 D N 3.996 124.115 120.400 -0.469 0.000 2.744 2 D HA 0.305 4.946 4.640 0.000 0.000 0.304 2 D C 0.439 176.277 176.300 -0.770 0.000 1.179 2 D CA -0.665 53.065 54.000 -0.450 0.000 1.024 2 D CB 0.687 41.353 40.800 -0.223 0.000 1.453 2 D HN 0.512 nan 8.370 nan 0.000 0.529 3 L N -0.146 120.602 121.223 -0.792 0.000 2.556 3 L HA -0.124 4.216 4.340 0.000 0.000 0.230 3 L C 1.233 177.920 176.870 -0.305 0.000 1.163 3 L CA 0.840 55.287 54.840 -0.655 0.000 0.819 3 L CB -0.770 40.987 42.059 -0.503 0.000 0.939 3 L HN 0.307 nan 8.230 nan 0.000 0.452 4 N N -0.432 118.102 118.700 -0.277 0.000 2.322 4 N HA -0.087 4.653 4.740 0.000 0.000 0.186 4 N C 1.333 176.763 175.510 -0.133 0.000 1.037 4 N CA 0.846 53.802 53.050 -0.157 0.000 0.869 4 N CB -0.222 38.194 38.487 -0.118 0.000 1.036 4 N HN 0.253 nan 8.380 nan 0.000 0.439 5 D N 1.087 121.382 120.400 -0.176 0.000 2.106 5 D HA -0.187 4.454 4.640 0.000 0.000 0.191 5 D C 1.702 178.010 176.300 0.012 0.000 0.997 5 D CA 0.896 54.867 54.000 -0.049 0.000 0.834 5 D CB -0.470 40.334 40.800 0.006 0.000 0.956 5 D HN 0.139 nan 8.370 nan 0.000 0.448 6 F N 1.369 121.072 119.950 -0.412 0.000 2.250 6 F HA -0.173 4.354 4.527 0.000 0.000 0.301 6 F C 2.065 177.860 175.800 -0.009 0.000 1.077 6 F CA 0.631 58.590 58.000 -0.068 0.000 1.348 6 F CB -0.083 38.791 39.000 -0.211 0.000 1.040 6 F HN -0.107 nan 8.300 nan 0.000 0.509 7 L N 0.417 121.589 121.223 -0.084 0.000 2.179 7 L HA -0.077 4.263 4.340 0.000 0.000 0.208 7 L C 2.210 179.007 176.870 -0.121 0.000 1.096 7 L CA 1.509 56.278 54.840 -0.118 0.000 0.779 7 L CB -0.885 41.136 42.059 -0.064 0.000 0.922 7 L HN 0.029 nan 8.230 nan 0.000 0.443 8 E N -0.035 120.124 120.200 -0.069 0.000 2.097 8 E HA -0.211 4.140 4.350 0.000 0.000 0.196 8 E C 1.022 177.582 176.600 -0.067 0.000 1.000 8 E CA 0.944 57.321 56.400 -0.037 0.000 0.804 8 E CB -0.316 29.395 29.700 0.017 0.000 0.740 8 E HN 0.577 nan 8.360 nan 0.000 0.454 24 V N 0.615 120.536 119.914 0.010 0.000 3.471 24 V HA 0.400 4.520 4.120 0.000 0.000 0.258 24 V C 2.773 178.877 176.094 0.017 0.000 1.192 24 V CA 2.061 64.371 62.300 0.016 0.000 1.116 24 V CB -0.576 31.260 31.823 0.022 0.000 0.792 24 V HN 1.803 nan 8.190 nan 0.000 0.459 25 L N -0.214 121.015 121.223 0.010 0.000 2.127 25 L HA 0.037 4.377 4.340 0.000 0.000 0.211 25 L C 2.880 179.750 176.870 0.001 0.000 1.089 25 L CA 2.927 57.769 54.840 0.002 0.000 0.757 25 L CB -1.962 40.089 42.059 -0.013 0.000 0.899 25 L HN 0.804 nan 8.230 nan 0.000 0.434 26 V N 0.086 120.001 119.914 0.002 0.000 2.324 26 V HA -0.036 4.084 4.120 0.000 0.000 0.250 26 V C 2.244 178.342 176.094 0.006 0.000 1.060 26 V CA 3.615 65.915 62.300 0.001 0.000 1.042 26 V CB -1.440 30.384 31.823 0.002 0.000 0.650 26 V HN 1.007 nan 8.190 nan 0.000 0.450 30 A N 2.102 124.926 122.820 0.007 0.000 1.971 30 A HA -0.328 3.992 4.320 0.000 0.000 0.231 30 A C 2.052 179.640 177.584 0.007 0.000 1.546 30 A CA 2.590 54.631 52.037 0.006 0.000 0.716 30 A CB -1.246 17.759 19.000 0.008 0.000 0.839 30 A HN 0.340 nan 8.150 nan 0.000 0.513 31 I N -0.788 119.791 120.570 0.015 0.000 2.060 31 I HA -0.262 3.908 4.170 0.000 0.000 0.233 31 I C 2.417 178.538 176.117 0.006 0.000 1.054 31 I CA 1.855 63.164 61.300 0.016 0.000 1.318 31 I CB -0.469 37.550 38.000 0.031 0.000 1.054 31 I HN 0.377 nan 8.210 nan 0.000 0.395 32 I N 1.047 121.624 120.570 0.011 0.000 2.185 32 I HA -0.365 3.805 4.170 0.000 0.000 0.246 32 I C 1.943 178.049 176.117 -0.018 0.000 1.088 32 I CA 1.419 62.715 61.300 -0.008 0.000 1.347 32 I CB -0.766 37.234 38.000 0.001 0.000 1.041 32 I HN 0.374 nan 8.210 nan 0.000 0.415 33 N N 0.657 119.351 118.700 -0.011 0.000 2.513 33 N HA -0.053 4.687 4.740 0.000 0.000 0.187 33 N C 0.813 176.315 175.510 -0.014 0.000 1.056 33 N CA 0.539 53.581 53.050 -0.014 0.000 0.907 33 N CB -0.120 38.361 38.487 -0.010 0.000 0.954 33 N HN 0.271 nan 8.380 nan 0.000 0.445 39 E N 1.807 121.980 120.200 -0.044 0.000 2.031 39 E HA -0.121 4.229 4.350 0.000 0.000 0.193 39 E C 1.719 178.266 176.600 -0.088 0.000 0.994 39 E CA 1.323 57.691 56.400 -0.054 0.000 0.800 39 E CB 0.024 29.695 29.700 -0.048 0.000 0.752 39 E HN 0.163 nan 8.360 nan 0.000 0.447 40 R N 0.350 120.789 120.500 -0.102 0.000 2.127 40 R HA -0.093 4.247 4.340 0.000 0.000 0.238 40 R C 2.123 178.328 176.300 -0.159 0.000 1.134 40 R CA 1.133 57.140 56.100 -0.155 0.000 0.975 40 R CB -0.235 29.988 30.300 -0.128 0.000 0.865 40 R HN 0.101 nan 8.270 nan 0.000 0.447 41 A N 0.714 123.474 122.820 -0.099 0.000 2.208 41 A HA -0.002 4.318 4.320 0.000 0.000 0.209 41 A C 0.856 178.410 177.584 -0.051 0.000 1.161 41 A CA 0.403 52.396 52.037 -0.074 0.000 0.782 41 A CB 0.249 19.221 19.000 -0.047 0.000 0.816 41 A HN 0.158 nan 8.150 nan 0.000 0.477 42 K N -0.593 119.776 120.400 -0.051 0.000 2.792 42 K HA 0.193 4.513 4.320 0.000 0.000 0.264 42 K C -2.777 173.817 176.600 -0.011 0.000 1.373 42 K CA -0.715 55.563 56.287 -0.015 0.000 0.940 42 K CB 0.826 33.323 32.500 -0.005 0.000 1.377 42 K HN -0.086 nan 8.250 nan 0.000 0.527 43 P HA -0.233 nan 4.420 nan 0.000 0.218 43 P C 0.453 177.775 177.300 0.036 0.000 1.146 43 P CA 1.164 64.271 63.100 0.011 0.000 0.813 43 P CB 0.093 31.835 31.700 0.070 0.000 0.778 44 E N 0.440 120.668 120.200 0.048 0.000 2.517 44 E HA -0.149 4.201 4.350 0.000 0.000 0.207 44 E C 1.279 177.889 176.600 0.018 0.000 1.144 44 E CA 0.633 57.053 56.400 0.034 0.000 0.920 44 E CB -1.095 28.624 29.700 0.032 0.000 0.867 44 E HN 0.436 nan 8.360 nan 0.000 0.580 45 I N -3.062 117.515 120.570 0.011 0.000 4.338 45 I HA 0.192 4.362 4.170 0.000 0.000 0.329 45 I C 0.320 176.438 176.117 0.002 0.000 1.378 45 I CA -0.624 60.679 61.300 0.004 0.000 1.170 45 I CB 0.472 38.471 38.000 -0.000 0.000 1.206 45 I HN -0.124 nan 8.210 nan 0.000 0.432 46 I N 3.609 124.181 120.570 0.003 0.000 2.710 46 I HA 0.089 4.259 4.170 0.000 0.000 0.307 46 I C 0.449 176.568 176.117 0.003 0.000 1.175 46 I CA 0.638 61.938 61.300 0.001 0.000 2.125 46 I CB -1.428 36.573 38.000 0.001 0.000 1.576 46 I HN 0.250 nan 8.210 nan 0.000 0.995 47 K N 2.226 122.627 120.400 0.002 0.000 2.440 47 K HA 0.386 4.706 4.320 0.000 0.000 0.252 47 K C 1.592 178.193 176.600 0.002 0.000 1.044 47 K CA 0.160 56.448 56.287 0.002 0.000 0.962 47 K CB -0.175 32.325 32.500 0.001 0.000 1.269 47 K HN 0.338 nan 8.250 nan 0.000 0.505 48 G N -0.095 108.706 108.800 0.002 0.000 2.628 48 G HA2 -0.329 3.631 3.960 0.000 0.000 0.217 48 G HA3 -0.329 3.631 3.960 0.000 0.000 0.217 48 G C 1.660 176.560 174.900 0.001 0.000 1.240 48 G CA 1.759 46.861 45.100 0.002 0.000 0.792 48 G HN 0.514 nan 8.290 nan 0.000 0.593 49 S N 0.178 115.878 115.700 0.000 0.000 2.381 49 S HA -0.230 4.241 4.470 0.000 0.000 0.230 49 S C 2.513 177.113 174.600 -0.001 0.000 1.052 49 S CA 2.128 60.328 58.200 -0.001 0.000 1.068 49 S CB -0.260 62.939 63.200 -0.001 0.000 0.918 49 S HN 0.473 nan 8.310 nan 0.000 0.448 50 R N 0.620 121.119 120.500 -0.002 0.000 2.062 50 R HA 0.021 4.361 4.340 0.000 0.000 0.231 50 R C 2.647 178.946 176.300 -0.003 0.000 1.136 50 R CA 1.669 57.767 56.100 -0.004 0.000 0.948 50 R CB -0.273 30.023 30.300 -0.005 0.000 0.845 50 R HN 0.396 nan 8.270 nan 0.000 0.430 51 K N 0.394 120.794 120.400 -0.001 0.000 1.988 51 K HA -0.226 4.094 4.320 0.000 0.000 0.221 51 K C 2.090 178.691 176.600 0.002 0.000 1.053 51 K CA 1.915 58.203 56.287 0.001 0.000 0.959 51 K CB -0.265 32.237 32.500 0.004 0.000 0.728 51 K HN 0.149 nan 8.250 nan 0.000 0.447 52 R N 0.426 120.927 120.500 0.002 0.000 2.159 52 R HA -0.252 4.088 4.340 0.000 0.000 0.252 52 R C 2.499 178.799 176.300 0.001 0.000 1.144 52 R CA 1.842 57.944 56.100 0.002 0.000 0.961 52 R CB -0.537 29.763 30.300 0.001 0.000 0.877 52 R HN 0.304 nan 8.270 nan 0.000 0.444 53 R N 1.088 121.588 120.500 -0.001 0.000 2.080 53 R HA -0.129 4.211 4.340 0.000 0.000 0.236 53 R C 2.372 178.671 176.300 -0.002 0.000 1.137 53 R CA 1.656 57.755 56.100 -0.002 0.000 0.943 53 R CB -0.266 30.032 30.300 -0.004 0.000 0.846 53 R HN 0.216 nan 8.270 nan 0.000 0.431 54 I N 0.884 121.452 120.570 -0.002 0.000 2.163 54 I HA -0.284 3.887 4.170 0.000 0.000 0.243 54 I C 2.671 178.789 176.117 0.002 0.000 1.085 54 I CA 1.316 62.615 61.300 -0.002 0.000 1.347 54 I CB -0.631 37.367 38.000 -0.002 0.000 1.044 54 I HN 0.312 nan 8.210 nan 0.000 0.408 55 A N 1.204 124.026 122.820 0.004 0.000 1.842 55 A HA -0.256 4.065 4.320 0.000 0.000 0.217 55 A C 2.563 180.149 177.584 0.005 0.000 1.206 55 A CA 2.418 54.459 52.037 0.006 0.000 0.630 55 A CB -1.180 17.824 19.000 0.006 0.000 0.839 55 A HN 0.445 nan 8.150 nan 0.000 0.447 56 A N -0.820 122.001 122.820 0.003 0.000 2.024 56 A HA 0.120 4.440 4.320 0.000 0.000 0.220 56 A C 2.348 179.933 177.584 0.001 0.000 1.164 56 A CA 1.967 54.005 52.037 0.002 0.000 0.643 56 A CB -1.370 17.631 19.000 0.001 0.000 0.806 56 A HN 0.839 nan 8.150 nan 0.000 0.451 57 G N -0.006 108.795 108.800 0.001 0.000 2.459 57 G HA2 -0.119 3.841 3.960 0.000 0.000 0.217 57 G HA3 -0.119 3.841 3.960 0.000 0.000 0.217 57 G C 1.313 176.213 174.900 0.000 0.000 1.183 57 G CA 1.363 46.462 45.100 -0.001 0.000 0.776 57 G HN 1.034 nan 8.290 nan 0.000 0.552 58 S N 0.449 116.151 115.700 0.002 0.000 2.489 58 S HA 0.546 5.016 4.470 0.000 0.000 0.237 58 S C 1.024 175.628 174.600 0.006 0.000 1.220 58 S CA 0.231 58.434 58.200 0.004 0.000 1.231 58 S CB -0.040 63.163 63.200 0.006 0.000 0.900 58 S HN 1.208 nan 8.310 nan 0.000 0.492 62 V N 1.325 121.244 119.914 0.009 0.000 2.287 62 V HA -0.329 3.792 4.120 0.000 0.000 0.248 62 V C 2.158 178.259 176.094 0.012 0.000 1.053 62 V CA 2.765 65.071 62.300 0.010 0.000 1.027 62 V CB -0.593 31.235 31.823 0.007 0.000 0.646 62 V HN 0.805 nan 8.190 nan 0.000 0.447 63 Q N -0.253 119.554 119.800 0.012 0.000 2.376 63 Q HA -0.248 4.093 4.340 0.000 0.000 0.211 63 Q C 1.556 177.567 176.000 0.018 0.000 0.986 63 Q CA 2.028 57.840 55.803 0.014 0.000 0.886 63 Q CB -0.492 28.254 28.738 0.012 0.000 0.927 63 Q HN 0.616 nan 8.270 nan 0.000 0.457 64 D N 0.802 121.214 120.400 0.019 0.000 2.091 64 D HA -0.092 4.548 4.640 0.000 0.000 0.199 64 D C 2.104 178.422 176.300 0.030 0.000 0.980 64 D CA 1.362 55.377 54.000 0.025 0.000 0.831 64 D CB 0.109 40.923 40.800 0.023 0.000 0.987 64 D HN 0.154 nan 8.370 nan 0.000 0.460 65 V N 2.366 122.295 119.914 0.025 0.000 2.255 65 V HA -0.286 3.834 4.120 0.000 0.000 0.247 65 V C 2.075 178.185 176.094 0.028 0.000 1.051 65 V CA 1.667 63.982 62.300 0.026 0.000 1.018 65 V CB -0.691 31.142 31.823 0.017 0.000 0.641 65 V HN 0.224 nan 8.190 nan 0.000 0.445 66 N N 0.054 118.767 118.700 0.022 0.000 2.060 66 N HA -0.300 4.440 4.740 0.000 0.000 0.195 66 N C 2.119 177.644 175.510 0.025 0.000 1.028 66 N CA 2.024 55.086 53.050 0.020 0.000 0.861 66 N CB -0.327 38.169 38.487 0.015 0.000 1.029 66 N HN 0.597 nan 8.380 nan 0.000 0.428 67 R N 2.274 122.791 120.500 0.029 0.000 2.080 67 R HA -0.029 4.312 4.340 0.000 0.000 0.236 67 R C 2.228 178.559 176.300 0.051 0.000 1.137 67 R CA 1.313 57.434 56.100 0.036 0.000 0.943 67 R CB -1.738 28.585 30.300 0.038 0.000 0.846 67 R HN 0.243 nan 8.270 nan 0.000 0.431 68 L N 0.562 121.823 121.223 0.064 0.000 2.187 68 L HA -0.072 4.268 4.340 0.000 0.000 0.213 68 L C 2.206 179.118 176.870 0.070 0.000 1.100 68 L CA 1.893 56.791 54.840 0.095 0.000 0.765 68 L CB -0.721 41.399 42.059 0.102 0.000 0.904 68 L HN 0.488 nan 8.230 nan 0.000 0.437 69 L N 0.017 121.271 121.223 0.051 0.000 2.044 69 L HA -0.208 4.132 4.340 0.000 0.000 0.205 69 L C 2.650 179.541 176.870 0.035 0.000 1.075 69 L CA 1.232 56.109 54.840 0.061 0.000 0.747 69 L CB -0.550 41.537 42.059 0.046 0.000 0.903 69 L HN 0.202 nan 8.230 nan 0.000 0.435 70 K N 0.379 120.786 120.400 0.012 0.000 2.063 70 K HA -0.197 4.123 4.320 0.000 0.000 0.208 70 K C 2.041 178.619 176.600 -0.036 0.000 1.048 70 K CA 1.602 57.878 56.287 -0.018 0.000 0.928 70 K CB -0.222 32.276 32.500 -0.003 0.000 0.713 70 K HN 0.296 nan 8.250 nan 0.000 0.442 71 Q N -0.854 118.951 119.800 0.010 0.000 1.975 71 Q HA -0.182 4.158 4.340 0.000 0.000 0.205 71 Q C 2.049 178.011 176.000 -0.063 0.000 0.990 71 Q CA 1.989 57.818 55.803 0.044 0.000 0.845 71 Q CB -0.493 28.345 28.738 0.165 0.000 0.913 71 Q HN 0.437 nan 8.270 nan 0.000 0.420 72 F N 2.426 122.109 119.950 -0.445 0.000 2.120 72 F HA -0.267 4.260 4.527 0.000 0.000 0.300 72 F C 1.825 177.433 175.800 -0.320 0.000 1.095 72 F CA 1.806 59.248 58.000 -0.930 0.000 1.249 72 F CB -0.508 37.761 39.000 -1.218 0.000 0.995 72 F HN 0.128 nan 8.300 nan 0.000 0.480 73 D N 0.612 120.658 120.400 -0.590 0.000 2.127 73 D HA -0.217 4.423 4.640 0.000 0.000 0.190 73 D C 0.622 176.676 176.300 -0.409 0.000 1.000 73 D CA 1.635 55.300 54.000 -0.559 0.000 0.839 73 D CB -0.601 40.062 40.800 -0.229 0.000 0.955 73 D HN 0.283 nan 8.370 nan 0.000 0.446 81 K N 0.000 120.380 120.400 -0.033 0.000 0.000 81 K HA 0.000 4.320 4.320 0.000 0.000 0.000 81 K CA 0.000 56.268 56.287 -0.031 0.000 0.000 81 K CB 0.000 32.480 32.500 -0.033 0.000 0.000 81 K HN 0.000 nan 8.250 nan 0.000 0.000