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 3mzw_1_B DATA FIRST_RESID 6 DATA SEQUENCE NKEMRNAYWE IALLPNLNNQ QKRAFIRSLY DDPSQSANLL AEAKKLNDAQ DATA SEQUENCE APK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.500 175.510 -0.016 0.000 1.280 6 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 6 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 7 K N 1.168 121.567 120.400 -0.002 0.000 2.148 7 K HA -0.026 4.291 4.320 -0.005 0.000 0.204 7 K C 0.994 177.609 176.600 0.025 0.000 1.050 7 K CA 1.045 57.340 56.287 0.014 0.000 0.942 7 K CB 0.048 32.556 32.500 0.013 0.000 0.724 7 K HN 0.198 nan 8.250 nan 0.000 0.446 8 E N 0.702 120.910 120.200 0.014 0.000 2.086 8 E HA -0.265 4.082 4.350 -0.005 0.000 0.200 8 E C 1.932 178.547 176.600 0.024 0.000 1.012 8 E CA 1.440 57.850 56.400 0.017 0.000 0.812 8 E CB -0.104 29.599 29.700 0.005 0.000 0.743 8 E HN 0.421 nan 8.360 nan 0.000 0.453 9 M N -0.047 119.554 119.600 0.003 0.000 2.064 9 M HA -0.173 4.304 4.480 -0.005 0.000 0.260 9 M C 2.484 178.808 176.300 0.040 0.000 1.073 9 M CA 1.635 56.928 55.300 -0.012 0.000 1.124 9 M CB -0.311 32.235 32.600 -0.090 0.000 1.326 9 M HN 0.027 nan 8.290 nan 0.000 0.410 10 R N -0.253 120.271 120.500 0.039 0.000 2.152 10 R HA -0.133 4.204 4.340 -0.005 0.000 0.232 10 R C 1.342 177.815 176.300 0.288 0.000 1.117 10 R CA 1.993 58.161 56.100 0.112 0.000 0.981 10 R CB -0.620 29.735 30.300 0.092 0.000 0.870 10 R HN 0.334 nan 8.270 nan 0.000 0.451 11 N N 1.411 120.234 118.700 0.204 0.000 2.109 11 N HA -0.039 4.698 4.740 -0.005 0.000 0.188 11 N C 1.850 177.491 175.510 0.220 0.000 1.034 11 N CA 1.820 55.001 53.050 0.219 0.000 0.846 11 N CB -0.422 38.137 38.487 0.120 0.000 1.010 11 N HN 0.361 nan 8.380 nan 0.000 0.425 12 A N 0.259 123.167 122.820 0.146 0.000 1.892 12 A HA -0.259 4.058 4.320 -0.005 0.000 0.218 12 A C 2.116 179.776 177.584 0.127 0.000 1.188 12 A CA 1.612 53.713 52.037 0.107 0.000 0.631 12 A CB -1.303 17.741 19.000 0.073 0.000 0.822 12 A HN 0.504 nan 8.150 nan 0.000 0.447 13 Y N -1.221 119.087 120.300 0.013 0.000 2.040 13 Y HA -0.331 4.216 4.550 -0.005 0.000 0.275 13 Y C 2.245 178.067 175.900 -0.129 0.000 1.171 13 Y CA 2.406 60.461 58.100 -0.074 0.000 1.123 13 Y CB -0.551 37.823 38.460 -0.143 0.000 0.963 13 Y HN 0.456 nan 8.280 nan 0.000 0.493 14 W N 0.705 122.172 121.300 0.279 0.000 2.363 14 W HA -0.143 4.515 4.660 -0.003 0.000 0.296 14 W C 2.585 179.125 176.519 0.035 0.000 1.212 14 W CA 1.624 59.063 57.345 0.156 0.000 1.260 14 W CB -0.477 29.083 29.460 0.168 0.000 1.131 14 W HN 0.216 nan 8.180 nan 0.000 0.530 15 E N 0.738 121.078 120.200 0.235 0.000 2.049 15 E HA -0.263 4.084 4.350 -0.005 0.000 0.198 15 E C 1.833 178.448 176.600 0.024 0.000 1.007 15 E CA 2.390 58.856 56.400 0.109 0.000 0.809 15 E CB -0.443 29.298 29.700 0.069 0.000 0.749 15 E HN 0.242 nan 8.360 nan 0.000 0.450 16 I N 0.620 121.167 120.570 -0.039 0.000 2.202 16 I HA -0.240 3.927 4.170 -0.005 0.000 0.242 16 I C 2.481 178.539 176.117 -0.098 0.000 1.091 16 I CA 1.056 62.297 61.300 -0.097 0.000 1.368 16 I CB -0.348 37.588 38.000 -0.106 0.000 1.058 16 I HN 0.200 nan 8.210 nan 0.000 0.410 17 A N 0.516 123.233 122.820 -0.171 0.000 2.019 17 A HA -0.106 4.211 4.320 -0.005 0.000 0.219 17 A C 2.194 179.771 177.584 -0.012 0.000 1.164 17 A CA 1.444 53.374 52.037 -0.178 0.000 0.644 17 A CB -0.676 18.087 19.000 -0.394 0.000 0.805 17 A HN 0.458 nan 8.150 nan 0.000 0.449 18 L N -0.632 120.628 121.223 0.061 0.000 2.585 18 L HA 0.217 4.554 4.340 -0.005 0.000 0.226 18 L C -0.012 176.885 176.870 0.046 0.000 1.113 18 L CA -0.396 54.501 54.840 0.094 0.000 0.876 18 L CB -0.138 42.014 42.059 0.154 0.000 1.072 18 L HN 0.220 nan 8.230 nan 0.000 0.468 19 L N 3.076 124.308 121.223 0.015 0.000 2.615 19 L HA -0.009 4.328 4.340 -0.005 0.000 0.271 19 L C -0.783 176.092 176.870 0.009 0.000 1.183 19 L CA -0.887 53.953 54.840 -0.000 0.000 0.933 19 L CB 0.254 42.296 42.059 -0.030 0.000 1.199 19 L HN -0.071 nan 8.230 nan 0.000 0.487 20 P HA -0.141 nan 4.420 nan 0.000 0.218 20 P C 0.483 177.791 177.300 0.013 0.000 1.149 20 P CA 1.299 64.408 63.100 0.015 0.000 0.817 20 P CB 0.236 31.944 31.700 0.013 0.000 0.785 21 N N -1.039 117.667 118.700 0.011 0.000 2.280 21 N HA 0.083 4.821 4.740 -0.005 0.000 0.192 21 N C 0.229 175.752 175.510 0.022 0.000 1.109 21 N CA 0.016 53.075 53.050 0.014 0.000 0.855 21 N CB 0.064 38.557 38.487 0.011 0.000 0.974 21 N HN 0.143 nan 8.380 nan 0.000 0.482 22 L N 2.265 123.505 121.223 0.027 0.000 2.326 22 L HA 0.179 4.516 4.340 -0.005 0.000 0.278 22 L C 0.534 177.425 176.870 0.036 0.000 1.092 22 L CA -0.599 54.271 54.840 0.049 0.000 0.810 22 L CB 0.659 42.761 42.059 0.071 0.000 1.153 22 L HN 0.204 nan 8.230 nan 0.000 0.439 23 N N 1.684 120.405 118.700 0.034 0.000 2.381 23 N HA 0.096 4.833 4.740 -0.005 0.000 0.254 23 N C 0.590 176.107 175.510 0.012 0.000 1.264 23 N CA -0.375 52.686 53.050 0.017 0.000 0.942 23 N CB 0.255 38.748 38.487 0.009 0.000 1.190 23 N HN 0.390 nan 8.380 nan 0.000 0.495 24 N N -0.014 118.684 118.700 -0.003 0.000 2.149 24 N HA -0.185 4.552 4.740 -0.005 0.000 0.188 24 N C 1.192 176.686 175.510 -0.027 0.000 1.019 24 N CA 1.069 54.109 53.050 -0.017 0.000 0.857 24 N CB -0.291 38.182 38.487 -0.023 0.000 0.997 24 N HN 0.646 nan 8.380 nan 0.000 0.426 25 Q N 0.809 120.592 119.800 -0.028 0.000 2.050 25 Q HA -0.141 4.196 4.340 -0.005 0.000 0.202 25 Q C 1.952 177.911 176.000 -0.068 0.000 0.980 25 Q CA 1.342 57.115 55.803 -0.048 0.000 0.840 25 Q CB -0.051 28.660 28.738 -0.046 0.000 0.898 25 Q HN 0.549 nan 8.270 nan 0.000 0.424 26 Q N 0.351 120.126 119.800 -0.041 0.000 2.050 26 Q HA -0.168 4.169 4.340 -0.005 0.000 0.202 26 Q C 2.026 178.041 176.000 0.026 0.000 0.980 26 Q CA 1.271 57.041 55.803 -0.054 0.000 0.840 26 Q CB -0.109 28.675 28.738 0.078 0.000 0.898 26 Q HN 0.222 nan 8.270 nan 0.000 0.424 27 K N 0.599 121.054 120.400 0.091 0.000 2.103 27 K HA -0.155 4.162 4.320 -0.005 0.000 0.207 27 K C 2.170 178.783 176.600 0.022 0.000 1.048 27 K CA 1.079 57.430 56.287 0.108 0.000 0.930 27 K CB -0.130 32.373 32.500 0.005 0.000 0.716 27 K HN 0.139 nan 8.250 nan 0.000 0.444 28 R N 0.453 120.924 120.500 -0.049 0.000 2.080 28 R HA -0.146 4.191 4.340 -0.005 0.000 0.236 28 R C 2.479 178.725 176.300 -0.090 0.000 1.137 28 R CA 1.424 57.474 56.100 -0.083 0.000 0.943 28 R CB -0.518 29.729 30.300 -0.089 0.000 0.846 28 R HN 0.212 nan 8.270 nan 0.000 0.431 29 A N 0.996 123.723 122.820 -0.155 0.000 1.884 29 A HA -0.230 4.087 4.320 -0.005 0.000 0.219 29 A C 2.067 179.528 177.584 -0.206 0.000 1.197 29 A CA 1.735 53.627 52.037 -0.243 0.000 0.637 29 A CB -1.017 17.735 19.000 -0.413 0.000 0.827 29 A HN 0.293 nan 8.150 nan 0.000 0.450 30 F N 0.167 120.098 119.950 -0.032 0.000 2.069 30 F HA -0.204 4.322 4.527 -0.002 0.000 0.298 30 F C 2.364 178.161 175.800 -0.005 0.000 1.113 30 F CA 1.339 59.326 58.000 -0.020 0.000 1.214 30 F CB -0.388 38.593 39.000 -0.031 0.000 0.978 30 F HN 0.139 nan 8.300 nan 0.000 0.474 31 I N -0.022 120.634 120.570 0.143 0.000 2.208 31 I HA -0.315 3.852 4.170 -0.005 0.000 0.245 31 I C 2.577 178.793 176.117 0.165 0.000 1.097 31 I CA 1.487 62.855 61.300 0.113 0.000 1.363 31 I CB -0.977 36.991 38.000 -0.053 0.000 1.051 31 I HN 0.217 nan 8.210 nan 0.000 0.413 32 R N 0.615 121.140 120.500 0.042 0.000 2.083 32 R HA -0.170 4.168 4.340 -0.005 0.000 0.237 32 R C 2.531 178.891 176.300 0.100 0.000 1.137 32 R CA 1.916 58.030 56.100 0.024 0.000 0.951 32 R CB -0.180 30.096 30.300 -0.041 0.000 0.851 32 R HN 0.178 nan 8.270 nan 0.000 0.434 33 S N 0.553 116.302 115.700 0.081 0.000 2.402 33 S HA -0.107 4.360 4.470 -0.005 0.000 0.229 33 S C 1.768 176.443 174.600 0.124 0.000 1.021 33 S CA 0.810 59.060 58.200 0.084 0.000 0.974 33 S CB -0.195 63.045 63.200 0.067 0.000 0.800 33 S HN 0.266 nan 8.310 nan 0.000 0.484 34 L N 0.611 121.936 121.223 0.169 0.000 1.994 34 L HA -0.040 4.297 4.340 -0.005 0.000 0.208 34 L C 1.773 178.735 176.870 0.154 0.000 1.071 34 L CA 1.999 56.935 54.840 0.160 0.000 0.745 34 L CB -1.146 41.026 42.059 0.188 0.000 0.892 34 L HN 0.339 nan 8.230 nan 0.000 0.431 35 Y N 0.033 120.365 120.300 0.053 0.000 2.333 35 Y HA -0.200 4.348 4.550 -0.005 0.000 0.290 35 Y C 2.465 178.381 175.900 0.026 0.000 1.144 35 Y CA 1.552 59.677 58.100 0.041 0.000 1.228 35 Y CB -0.405 38.079 38.460 0.041 0.000 0.985 35 Y HN 0.331 nan 8.280 nan 0.000 0.542 36 D N -0.617 119.890 120.400 0.179 0.000 2.103 36 D HA -0.099 4.538 4.640 -0.005 0.000 0.199 36 D C 0.078 176.417 176.300 0.064 0.000 0.978 36 D CA 1.386 55.446 54.000 0.100 0.000 0.829 36 D CB -0.018 40.825 40.800 0.072 0.000 0.981 36 D HN 0.211 nan 8.370 nan 0.000 0.464 37 D N -1.154 119.281 120.400 0.058 0.000 2.358 37 D HA 0.197 4.835 4.640 -0.005 0.000 0.253 37 D C -2.099 174.219 176.300 0.029 0.000 1.288 37 D CA -1.862 52.160 54.000 0.036 0.000 0.950 37 D CB 1.934 42.753 40.800 0.032 0.000 1.197 37 D HN -0.240 nan 8.370 nan 0.000 0.550 38 P HA -0.149 nan 4.420 nan 0.000 0.218 38 P C 1.390 178.691 177.300 0.002 0.000 1.148 38 P CA 0.932 64.026 63.100 -0.010 0.000 0.822 38 P CB 0.136 31.810 31.700 -0.042 0.000 0.784 39 S N -0.671 115.032 115.700 0.006 0.000 2.440 39 S HA -0.220 4.247 4.470 -0.005 0.000 0.238 39 S C 1.760 176.369 174.600 0.015 0.000 1.010 39 S CA 1.039 59.244 58.200 0.008 0.000 0.972 39 S CB -1.133 62.072 63.200 0.008 0.000 0.774 39 S HN 0.251 nan 8.310 nan 0.000 0.501 40 Q N 1.237 121.051 119.800 0.024 0.000 2.365 40 Q HA 0.074 4.411 4.340 -0.005 0.000 0.203 40 Q C 2.142 178.163 176.000 0.035 0.000 0.929 40 Q CA 0.627 56.449 55.803 0.032 0.000 0.948 40 Q CB -0.062 28.702 28.738 0.043 0.000 1.043 40 Q HN 0.895 nan 8.270 nan 0.000 0.505 41 S N 0.422 116.140 115.700 0.028 0.000 2.374 41 S HA -0.239 4.228 4.470 -0.005 0.000 0.227 41 S C 2.088 176.698 174.600 0.017 0.000 1.037 41 S CA 1.185 59.402 58.200 0.028 0.000 1.024 41 S CB -0.239 62.974 63.200 0.022 0.000 0.861 41 S HN 0.400 nan 8.310 nan 0.000 0.456 42 A N 2.898 125.726 122.820 0.012 0.000 1.902 42 A HA -0.098 4.219 4.320 -0.005 0.000 0.217 42 A C 2.106 179.691 177.584 0.002 0.000 1.181 42 A CA 1.787 53.827 52.037 0.005 0.000 0.623 42 A CB -1.024 17.980 19.000 0.006 0.000 0.818 42 A HN 0.609 nan 8.150 nan 0.000 0.443 43 N N 0.244 118.952 118.700 0.013 0.000 2.106 43 N HA -0.058 4.679 4.740 -0.005 0.000 0.188 43 N C 1.549 177.072 175.510 0.022 0.000 1.029 43 N CA 1.333 54.394 53.050 0.018 0.000 0.848 43 N CB -0.514 37.991 38.487 0.030 0.000 1.007 43 N HN 0.449 nan 8.380 nan 0.000 0.423 44 L N 0.199 121.446 121.223 0.039 0.000 2.131 44 L HA -0.069 4.268 4.340 -0.005 0.000 0.210 44 L C 2.144 178.966 176.870 -0.081 0.000 1.092 44 L CA 0.532 55.408 54.840 0.059 0.000 0.759 44 L CB -0.261 41.873 42.059 0.125 0.000 0.903 44 L HN 0.249 nan 8.230 nan 0.000 0.435 45 L N -0.155 121.027 121.223 -0.069 0.000 2.017 45 L HA -0.196 4.141 4.340 -0.005 0.000 0.208 45 L C 2.757 179.542 176.870 -0.142 0.000 1.073 45 L CA 2.181 56.953 54.840 -0.112 0.000 0.745 45 L CB -1.019 41.010 42.059 -0.050 0.000 0.894 45 L HN 0.249 nan 8.230 nan 0.000 0.432 46 A N -0.394 122.374 122.820 -0.087 0.000 1.858 46 A HA -0.276 4.041 4.320 -0.005 0.000 0.216 46 A C 2.126 179.652 177.584 -0.097 0.000 1.190 46 A CA 1.758 53.751 52.037 -0.073 0.000 0.617 46 A CB -0.638 18.341 19.000 -0.035 0.000 0.827 46 A HN 0.465 nan 8.150 nan 0.000 0.443 47 E N 0.047 120.198 120.200 -0.083 0.000 2.108 47 E HA -0.214 4.133 4.350 -0.005 0.000 0.203 47 E C 2.006 178.473 176.600 -0.222 0.000 1.022 47 E CA 2.011 58.377 56.400 -0.057 0.000 0.823 47 E CB -0.415 29.328 29.700 0.070 0.000 0.744 47 E HN 0.536 nan 8.360 nan 0.000 0.456 48 A N 0.272 122.734 122.820 -0.596 0.000 1.930 48 A HA -0.153 4.164 4.320 -0.005 0.000 0.217 48 A C 2.015 179.371 177.584 -0.380 0.000 1.175 48 A CA 1.522 52.992 52.037 -0.945 0.000 0.627 48 A CB -0.313 17.928 19.000 -1.263 0.000 0.815 48 A HN 0.134 nan 8.150 nan 0.000 0.443 49 K N -0.326 119.929 120.400 -0.242 0.000 2.097 49 K HA -0.114 4.203 4.320 -0.005 0.000 0.205 49 K C 2.140 178.693 176.600 -0.079 0.000 1.050 49 K CA 1.335 57.544 56.287 -0.129 0.000 0.938 49 K CB -0.122 32.322 32.500 -0.094 0.000 0.718 49 K HN 0.496 nan 8.250 nan 0.000 0.442 50 K N 1.156 121.515 120.400 -0.069 0.000 2.057 50 K HA -0.151 4.166 4.320 -0.005 0.000 0.207 50 K C 2.128 178.723 176.600 -0.009 0.000 1.049 50 K CA 0.909 57.179 56.287 -0.028 0.000 0.931 50 K CB -0.019 32.472 32.500 -0.014 0.000 0.714 50 K HN 0.001 nan 8.250 nan 0.000 0.440 51 L N 1.533 122.755 121.223 -0.003 0.000 2.156 51 L HA -0.063 4.274 4.340 -0.005 0.000 0.208 51 L C 1.767 178.650 176.870 0.021 0.000 1.095 51 L CA 1.735 56.598 54.840 0.038 0.000 0.770 51 L CB -0.776 41.356 42.059 0.121 0.000 0.914 51 L HN 0.214 nan 8.230 nan 0.000 0.439 52 N N -0.476 118.216 118.700 -0.014 0.000 2.120 52 N HA -0.205 4.532 4.740 -0.005 0.000 0.188 52 N C 1.470 176.977 175.510 -0.006 0.000 1.024 52 N CA 1.733 54.776 53.050 -0.012 0.000 0.852 52 N CB -0.099 38.365 38.487 -0.039 0.000 1.003 52 N HN 0.374 nan 8.380 nan 0.000 0.424 53 D N -0.198 120.195 120.400 -0.011 0.000 2.183 53 D HA -0.019 4.618 4.640 -0.005 0.000 0.203 53 D C 1.774 178.075 176.300 0.002 0.000 0.969 53 D CA 1.050 55.047 54.000 -0.005 0.000 0.842 53 D CB -0.489 40.306 40.800 -0.009 0.000 0.957 53 D HN 0.436 nan 8.370 nan 0.000 0.484 54 A N 0.670 123.493 122.820 0.006 0.000 1.933 54 A HA -0.171 4.147 4.320 -0.005 0.000 0.218 54 A C 1.883 179.475 177.584 0.013 0.000 1.175 54 A CA 1.144 53.188 52.037 0.011 0.000 0.628 54 A CB -0.393 18.617 19.000 0.018 0.000 0.814 54 A HN 0.197 nan 8.150 nan 0.000 0.444 55 Q N -0.333 119.476 119.800 0.015 0.000 2.246 55 Q HA 0.383 4.720 4.340 -0.005 0.000 0.202 55 Q C 0.404 176.411 176.000 0.011 0.000 0.883 55 Q CA -0.062 55.751 55.803 0.016 0.000 0.952 55 Q CB 0.042 28.794 28.738 0.023 0.000 1.078 55 Q HN 0.614 nan 8.270 nan 0.000 0.493 56 A N 2.730 125.555 122.820 0.008 0.000 2.540 56 A HA 0.182 4.499 4.320 -0.005 0.000 0.239 56 A C -2.199 175.388 177.584 0.006 0.000 1.061 56 A CA -0.901 51.139 52.037 0.006 0.000 0.758 56 A CB -0.193 18.809 19.000 0.003 0.000 0.991 56 A HN 0.008 nan 8.150 nan 0.000 0.502 57 P HA 0.323 nan 4.420 nan 0.000 0.271 57 P C -0.765 176.538 177.300 0.005 0.000 1.233 57 P CA 0.167 63.270 63.100 0.006 0.000 0.764 57 P CB 0.603 32.306 31.700 0.006 0.000 0.825 58 K N 0.000 120.403 120.400 0.005 0.000 0.000 58 K HA 0.000 4.317 4.320 -0.005 0.000 0.000 58 K CA 0.000 56.289 56.287 0.004 0.000 0.000 58 K CB 0.000 32.502 32.500 0.004 0.000 0.000 58 K HN 0.000 nan 8.250 nan 0.000 0.000