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 2zp9_1_O DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLEV ACPKCXXXXX XXXXXCPACS GKGVILTAQG YTLLDFIQKH DATA SEQUENCE L 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 V N 0.537 120.452 119.914 0.002 0.000 2.270 2 V HA 0.114 4.234 4.120 0.000 0.000 0.245 2 V C 0.765 176.861 176.094 0.004 0.000 1.043 2 V CA 1.616 63.917 62.300 0.001 0.000 1.014 2 V CB -0.115 31.707 31.823 -0.000 0.000 0.645 2 V HN 0.566 nan 8.190 nan 0.000 0.447 3 I N -0.419 120.154 120.570 0.006 0.000 2.497 3 I HA 0.555 4.725 4.170 0.000 0.000 0.284 3 I C -0.018 176.106 176.117 0.011 0.000 1.060 3 I CA -0.254 61.051 61.300 0.010 0.000 1.071 3 I CB 1.577 39.584 38.000 0.012 0.000 1.216 3 I HN 0.148 nan 8.210 nan 0.000 0.442 4 A N 3.510 126.337 122.820 0.011 0.000 2.257 4 A HA 0.444 4.764 4.320 0.000 0.000 0.290 4 A C 1.476 179.068 177.584 0.014 0.000 1.201 4 A CA 0.383 52.427 52.037 0.011 0.000 0.863 4 A CB 0.350 19.356 19.000 0.010 0.000 1.256 4 A HN 0.774 nan 8.150 nan 0.000 0.506 5 T N -1.974 112.587 114.554 0.013 0.000 2.777 5 T HA -0.147 4.203 4.350 0.000 0.000 0.266 5 T C 0.995 175.705 174.700 0.016 0.000 1.040 5 T CA 2.235 64.343 62.100 0.014 0.000 1.141 5 T CB -0.676 68.198 68.868 0.011 0.000 0.868 5 T HN 0.547 nan 8.240 nan 0.000 0.444 6 D N 1.651 122.059 120.400 0.014 0.000 2.190 6 D HA -0.075 4.565 4.640 0.000 0.000 0.200 6 D C 1.690 178.002 176.300 0.020 0.000 0.992 6 D CA 1.229 55.238 54.000 0.016 0.000 0.854 6 D CB -0.348 40.459 40.800 0.013 0.000 0.936 6 D HN 0.495 nan 8.370 nan 0.000 0.462 7 D N -0.826 119.586 120.400 0.020 0.000 2.355 7 D HA 0.037 4.677 4.640 0.000 0.000 0.218 7 D C 1.835 178.156 176.300 0.035 0.000 1.004 7 D CA 0.245 54.260 54.000 0.025 0.000 0.880 7 D CB 0.359 41.172 40.800 0.020 0.000 0.911 7 D HN 0.287 nan 8.370 nan 0.000 0.528 8 L N -0.122 121.122 121.223 0.035 0.000 2.435 8 L HA 0.187 4.527 4.340 0.000 0.000 0.195 8 L C 0.544 177.442 176.870 0.047 0.000 1.072 8 L CA 0.385 55.252 54.840 0.045 0.000 0.833 8 L CB 0.343 42.423 42.059 0.036 0.000 1.081 8 L HN -0.205 nan 8.230 nan 0.000 0.485 9 E N -0.009 120.211 120.200 0.033 0.000 2.212 9 E HA 0.572 4.922 4.350 0.000 0.000 0.268 9 E C -1.330 175.286 176.600 0.028 0.000 0.902 9 E CA -0.520 55.898 56.400 0.030 0.000 0.779 9 E CB 3.210 32.920 29.700 0.017 0.000 1.172 9 E HN -0.205 nan 8.360 nan 0.000 0.409 10 V N 1.535 121.468 119.914 0.032 0.000 2.760 10 V HA 0.489 4.609 4.120 0.000 0.000 0.309 10 V C 0.083 176.190 176.094 0.022 0.000 1.077 10 V CA -0.817 61.499 62.300 0.027 0.000 0.910 10 V CB 1.804 33.646 31.823 0.032 0.000 1.008 10 V HN 0.911 nan 8.190 nan 0.000 0.424 11 A N 2.374 125.203 122.820 0.016 0.000 2.433 11 A HA 0.269 4.589 4.320 0.000 0.000 0.250 11 A C 0.408 178.001 177.584 0.014 0.000 1.113 11 A CA 0.247 52.291 52.037 0.013 0.000 0.794 11 A CB 0.137 19.143 19.000 0.010 0.000 1.067 11 A HN 1.157 nan 8.150 nan 0.000 0.510 12 C N 1.954 121.261 119.300 0.011 0.000 2.223 12 C HA 0.550 5.010 4.460 0.000 0.000 0.324 12 C C -0.728 174.268 174.990 0.010 0.000 1.196 12 C CA -1.582 57.443 59.018 0.011 0.000 1.628 12 C CB -0.060 27.685 27.740 0.009 0.000 2.229 12 C HN 0.683 nan 8.230 nan 0.000 0.486 13 P HA -0.150 nan 4.420 nan 0.000 0.220 13 P C 1.145 178.449 177.300 0.008 0.000 1.144 13 P CA 1.442 64.547 63.100 0.009 0.000 0.800 13 P CB 0.301 32.007 31.700 0.010 0.000 0.772 14 K N -0.682 119.723 120.400 0.008 0.000 2.078 14 K HA 0.010 4.330 4.320 0.000 0.000 0.203 14 K C 1.365 177.968 176.600 0.005 0.000 1.043 14 K CA 0.869 57.160 56.287 0.006 0.000 0.960 14 K CB -0.038 32.466 32.500 0.007 0.000 0.761 14 K HN 0.304 nan 8.250 nan 0.000 0.448 27 P HA 0.048 nan 4.420 nan 0.000 0.217 27 P C 1.490 178.794 177.300 0.007 0.000 1.151 27 P CA 2.005 65.108 63.100 0.005 0.000 0.828 27 P CB 0.149 31.852 31.700 0.005 0.000 0.788 28 A N -0.026 122.799 122.820 0.008 0.000 1.902 28 A HA -0.205 4.115 4.320 0.000 0.000 0.217 28 A C 2.196 179.788 177.584 0.013 0.000 1.181 28 A CA 2.013 54.057 52.037 0.011 0.000 0.623 28 A CB -1.608 17.399 19.000 0.011 0.000 0.818 28 A HN 0.458 nan 8.150 nan 0.000 0.443 29 C N -3.932 115.373 119.300 0.010 0.000 3.183 29 C HA 0.562 5.022 4.460 0.000 0.000 0.285 29 C C 1.035 176.026 174.990 0.002 0.000 1.313 29 C CA 0.082 59.105 59.018 0.008 0.000 1.711 29 C CB -0.785 26.959 27.740 0.007 0.000 2.135 29 C HN 0.625 nan 8.230 nan 0.000 0.651 30 S N 0.809 116.511 115.700 0.003 0.000 3.682 30 S HA -0.003 4.467 4.470 0.000 0.000 0.354 30 S C 1.400 175.997 174.600 -0.004 0.000 1.034 30 S CA 1.368 59.568 58.200 -0.001 0.000 1.084 30 S CB -1.870 61.329 63.200 -0.001 0.000 0.903 30 S HN 2.324 nan 8.310 nan 0.000 0.470 31 G N 0.477 109.275 108.800 -0.003 0.000 2.212 31 G HA2 -0.401 3.559 3.960 0.000 0.000 0.266 31 G HA3 -0.401 3.559 3.960 0.000 0.000 0.266 31 G C 0.856 175.752 174.900 -0.007 0.000 0.978 31 G CA 0.821 45.918 45.100 -0.005 0.000 0.632 31 G HN 0.552 nan 8.290 nan 0.000 0.537 32 K N 0.374 120.769 120.400 -0.009 0.000 2.209 32 K HA 0.092 4.412 4.320 0.000 0.000 0.204 32 K C 2.246 178.840 176.600 -0.010 0.000 1.048 32 K CA 1.511 57.790 56.287 -0.014 0.000 0.940 32 K CB -0.573 31.914 32.500 -0.021 0.000 0.729 32 K HN 1.573 nan 8.250 nan 0.000 0.451 33 G N 0.229 109.026 108.800 -0.005 0.000 2.176 33 G HA2 -0.239 3.721 3.960 0.000 0.000 0.253 33 G HA3 -0.239 3.721 3.960 0.000 0.000 0.253 33 G C 0.071 174.971 174.900 0.001 0.000 0.979 33 G CA 0.271 45.370 45.100 -0.002 0.000 0.641 33 G HN 0.191 nan 8.290 nan 0.000 0.530 34 V N 0.011 119.925 119.914 0.000 0.000 3.077 34 V HA 0.646 4.766 4.120 0.000 0.000 0.299 34 V C -1.031 175.067 176.094 0.007 0.000 1.276 34 V CA -0.854 61.449 62.300 0.004 0.000 0.993 34 V CB 2.054 33.878 31.823 0.002 0.000 1.076 34 V HN 0.331 nan 8.190 nan 0.000 0.434 35 I N 4.061 124.644 120.570 0.021 0.000 2.412 35 I HA 0.490 4.660 4.170 0.000 0.000 0.296 35 I C -0.201 175.952 176.117 0.060 0.000 0.987 35 I CA -0.155 61.169 61.300 0.039 0.000 1.180 35 I CB 1.637 39.668 38.000 0.052 0.000 1.340 35 I HN 0.358 nan 8.210 nan 0.000 0.455 36 L N 4.641 125.916 121.223 0.088 0.000 2.371 36 L HA 0.414 4.754 4.340 0.000 0.000 0.272 36 L C 0.851 177.871 176.870 0.249 0.000 1.124 36 L CA -0.532 54.386 54.840 0.130 0.000 0.816 36 L CB 0.942 43.009 42.059 0.013 0.000 1.129 36 L HN 0.709 nan 8.230 nan 0.000 0.448 37 T N -0.789 113.876 114.554 0.185 0.000 2.788 37 T HA 0.354 4.704 4.350 0.000 0.000 0.280 37 T C 1.192 176.006 174.700 0.189 0.000 0.984 37 T CA -0.116 62.071 62.100 0.144 0.000 0.972 37 T CB 1.374 70.289 68.868 0.078 0.000 1.039 37 T HN 0.634 nan 8.240 nan 0.000 0.530 38 A N 0.358 123.197 122.820 0.032 0.000 1.883 38 A HA -0.117 4.203 4.320 0.000 0.000 0.217 38 A C 2.403 180.026 177.584 0.064 0.000 1.186 38 A CA 2.125 54.133 52.037 -0.048 0.000 0.624 38 A CB -1.427 17.518 19.000 -0.092 0.000 0.822 38 A HN 0.923 nan 8.150 nan 0.000 0.444 39 Q N 0.133 119.970 119.800 0.062 0.000 2.152 39 Q HA -0.081 4.259 4.340 0.000 0.000 0.206 39 Q C 1.869 177.933 176.000 0.107 0.000 0.985 39 Q CA 2.374 58.217 55.803 0.066 0.000 0.863 39 Q CB -1.105 27.659 28.738 0.043 0.000 0.904 39 Q HN 0.504 nan 8.270 nan 0.000 0.422 40 G N -0.862 108.024 108.800 0.143 0.000 2.480 40 G HA2 -0.291 3.669 3.960 0.000 0.000 0.216 40 G HA3 -0.291 3.669 3.960 0.000 0.000 0.216 40 G C 1.110 176.114 174.900 0.174 0.000 1.200 40 G CA 0.997 46.181 45.100 0.140 0.000 0.782 40 G HN 0.511 nan 8.290 nan 0.000 0.554 41 Y N 1.345 121.663 120.300 0.029 0.000 2.081 41 Y HA -0.214 4.336 4.550 -0.000 0.000 0.280 41 Y C 3.461 179.392 175.900 0.053 0.000 1.163 41 Y CA 1.602 59.723 58.100 0.035 0.000 1.135 41 Y CB -0.766 37.711 38.460 0.028 0.000 0.970 41 Y HN 0.168 nan 8.280 nan 0.000 0.498 42 T N 0.954 115.648 114.554 0.234 0.000 2.620 42 T HA -0.281 4.069 4.350 0.000 0.000 0.267 42 T C 1.895 176.695 174.700 0.166 0.000 1.044 42 T CA 1.900 64.092 62.100 0.152 0.000 1.161 42 T CB -0.770 68.148 68.868 0.084 0.000 0.862 42 T HN 0.263 nan 8.240 nan 0.000 0.438 43 L N -0.143 121.167 121.223 0.145 0.000 2.027 43 L HA -0.032 4.308 4.340 0.000 0.000 0.206 43 L C 2.590 179.572 176.870 0.188 0.000 1.074 43 L CA 0.898 55.837 54.840 0.166 0.000 0.745 43 L CB -0.681 41.446 42.059 0.113 0.000 0.898 43 L HN 0.193 nan 8.230 nan 0.000 0.433 44 L N 0.462 121.759 121.223 0.123 0.000 2.017 44 L HA -0.242 4.098 4.340 0.000 0.000 0.208 44 L C 2.068 178.983 176.870 0.075 0.000 1.073 44 L CA 1.969 56.851 54.840 0.070 0.000 0.745 44 L CB -0.661 41.399 42.059 0.002 0.000 0.894 44 L HN 0.208 nan 8.230 nan 0.000 0.432 45 D N -1.470 118.998 120.400 0.113 0.000 2.117 45 D HA -0.290 4.350 4.640 0.000 0.000 0.197 45 D C 2.063 178.445 176.300 0.136 0.000 0.987 45 D CA 1.317 55.382 54.000 0.108 0.000 0.829 45 D CB -0.232 40.654 40.800 0.144 0.000 0.961 45 D HN 0.378 nan 8.370 nan 0.000 0.460 46 F N 0.598 120.597 119.950 0.081 0.000 2.134 46 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 46 F C 1.976 177.871 175.800 0.159 0.000 1.097 46 F CA 1.027 59.111 58.000 0.141 0.000 1.264 46 F CB -0.158 38.914 39.000 0.119 0.000 1.001 46 F HN -0.040 nan 8.300 nan 0.000 0.479 47 I N 0.411 120.978 120.570 -0.004 0.000 2.202 47 I HA -0.273 3.897 4.170 0.000 0.000 0.242 47 I C 2.426 178.465 176.117 -0.130 0.000 1.091 47 I CA 1.391 62.625 61.300 -0.110 0.000 1.368 47 I CB -1.568 36.444 38.000 0.021 0.000 1.058 47 I HN 0.305 nan 8.210 nan 0.000 0.410 48 Q N 0.716 120.467 119.800 -0.082 0.000 2.124 48 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 48 Q C 2.231 178.140 176.000 -0.152 0.000 0.977 48 Q CA 1.550 57.299 55.803 -0.090 0.000 0.850 48 Q CB 0.035 28.738 28.738 -0.058 0.000 0.901 48 Q HN 0.291 nan 8.270 nan 0.000 0.429 49 K N -1.145 119.118 120.400 -0.229 0.000 2.365 49 K HA -0.111 4.209 4.320 0.000 0.000 0.199 49 K C 0.855 177.081 176.600 -0.622 0.000 1.045 49 K CA 0.839 56.884 56.287 -0.404 0.000 0.962 49 K CB 0.268 32.497 32.500 -0.452 0.000 0.759 49 K HN 0.394 nan 8.250 nan 0.000 0.469 50 H N -1.249 117.662 119.070 -0.265 0.000 3.241 50 H HA 0.067 4.623 4.556 0.000 0.000 0.260 50 H C 0.478 175.690 175.328 -0.193 0.000 1.084 50 H CA -0.374 55.514 56.048 -0.268 0.000 1.203 50 H CB 0.375 29.860 29.762 -0.461 0.000 1.524 50 H HN 0.051 nan 8.280 nan 0.000 0.521 51 L N 0.000 121.170 121.223 -0.089 0.000 2.949 51 L HA 0.000 4.340 4.340 0.000 0.000 0.249 51 L CA 0.000 54.804 54.840 -0.060 0.000 0.813 51 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 51 L HN 0.000 nan 8.230 nan 0.000 0.502