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 1waz_1_A DATA FIRST_RESID 24 DATA SEQUENCE TPVLVILLGV VGLSALTGYL DYVLLPALAI FIGLTIYAIQ RKRQAD 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 24 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 24 T C 0.000 174.699 174.700 -0.001 0.000 1.109 24 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 24 T CB 0.000 68.868 68.868 0.001 0.000 0.612 25 P HA 0.000 4.418 4.420 -0.003 0.000 0.223 25 P C 0.627 177.925 177.300 -0.003 0.000 1.151 25 P CA 1.016 64.114 63.100 -0.003 0.000 0.787 25 P CB 0.058 31.755 31.700 -0.005 0.000 0.788 26 V N -0.309 119.604 119.914 -0.002 0.000 2.515 26 V HA -0.263 3.856 4.120 -0.001 0.000 0.250 26 V C 1.851 177.946 176.094 0.001 0.000 1.058 26 V CA 2.643 64.943 62.300 -0.000 0.000 1.064 26 V CB -0.649 31.174 31.823 0.000 0.000 0.675 26 V HN -0.137 8.018 8.190 -0.002 0.035 0.461 27 L N -0.768 120.456 121.223 0.002 0.000 2.079 27 L HA -0.274 4.069 4.340 0.005 0.000 0.210 27 L C 1.875 178.747 176.870 0.004 0.000 1.081 27 L CA 3.270 58.112 54.840 0.004 0.000 0.752 27 L CB -1.325 40.736 42.059 0.004 0.000 0.896 27 L HN -0.702 7.420 8.230 0.001 0.109 0.433 28 V N -0.995 118.920 119.914 0.003 0.000 2.332 28 V HA -0.417 3.705 4.120 0.003 0.000 0.248 28 V C 2.526 178.622 176.094 0.004 0.000 1.055 28 V CA 4.067 66.369 62.300 0.002 0.000 1.038 28 V CB -0.786 31.036 31.823 -0.001 0.000 0.651 28 V HN -0.787 7.301 8.190 0.001 0.103 0.450 29 I N -1.396 119.176 120.570 0.003 0.000 2.315 29 I HA -0.504 3.669 4.170 0.006 0.000 0.248 29 I C 1.843 177.966 176.117 0.009 0.000 1.117 29 I CA 3.652 64.955 61.300 0.005 0.000 1.404 29 I CB -0.320 37.682 38.000 0.003 0.000 1.071 29 I HN -0.980 7.151 8.210 0.001 0.080 0.419 30 L N -0.946 120.282 121.223 0.009 0.000 2.046 30 L HA -0.398 3.949 4.340 0.012 0.000 0.208 30 L C 2.293 179.172 176.870 0.015 0.000 1.077 30 L CA 3.107 57.954 54.840 0.011 0.000 0.747 30 L CB -0.660 41.405 42.059 0.009 0.000 0.896 30 L HN -0.595 7.547 8.230 0.007 0.092 0.432 31 L N -1.291 119.941 121.223 0.015 0.000 2.046 31 L HA -0.314 4.040 4.340 0.022 0.000 0.208 31 L C 2.062 178.949 176.870 0.028 0.000 1.077 31 L CA 3.105 57.958 54.840 0.021 0.000 0.747 31 L CB -0.439 41.631 42.059 0.018 0.000 0.896 31 L HN -0.250 7.987 8.230 0.012 0.000 0.432 32 G N -2.059 106.755 108.800 0.023 0.000 2.422 32 G HA2 -0.323 3.651 3.960 0.022 0.000 0.218 32 G HA3 -0.323 3.659 3.960 0.036 0.000 0.218 32 G C 1.114 176.036 174.900 0.036 0.000 1.146 32 G CA 2.236 47.353 45.100 0.029 0.000 0.769 32 G HN -0.389 7.911 8.290 0.016 0.000 0.547 33 V N 3.136 123.066 119.914 0.028 0.000 2.287 33 V HA -0.436 3.701 4.120 0.029 0.000 0.248 33 V C 2.135 178.247 176.094 0.031 0.000 1.053 33 V CA 2.845 65.161 62.300 0.027 0.000 1.027 33 V CB -0.536 31.299 31.823 0.020 0.000 0.646 33 V HN -0.050 8.067 8.190 0.022 0.087 0.447 34 V N -0.489 119.442 119.914 0.030 0.000 2.343 34 V HA -0.470 3.665 4.120 0.025 0.000 0.247 34 V C 2.025 178.142 176.094 0.039 0.000 1.051 34 V CA 4.385 66.703 62.300 0.030 0.000 1.036 34 V CB -0.794 31.046 31.823 0.027 0.000 0.654 34 V HN -0.401 7.805 8.190 0.027 0.000 0.451 35 G N -1.112 107.721 108.800 0.054 0.000 2.440 35 G HA2 -0.335 3.691 3.960 0.109 0.000 0.218 35 G HA3 -0.335 3.668 3.960 0.072 0.000 0.218 35 G C 1.064 176.005 174.900 0.069 0.000 1.154 35 G CA 2.074 47.221 45.100 0.078 0.000 0.767 35 G HN -0.593 7.651 8.290 0.053 0.078 0.552 36 L N 0.174 121.434 121.223 0.061 0.000 2.079 36 L HA -0.284 4.093 4.340 0.062 0.000 0.210 36 L C 2.033 178.924 176.870 0.036 0.000 1.081 36 L CA 2.488 57.359 54.840 0.052 0.000 0.752 36 L CB -0.281 41.806 42.059 0.046 0.000 0.896 36 L HN -0.511 7.669 8.230 0.057 0.085 0.433 37 S N -0.948 114.769 115.700 0.030 0.000 2.359 37 S HA -0.296 4.186 4.470 0.019 0.000 0.224 37 S C 1.445 176.053 174.600 0.013 0.000 1.035 37 S CA 2.826 61.038 58.200 0.020 0.000 1.018 37 S CB -0.015 63.196 63.200 0.018 0.000 0.876 37 S HN -0.581 7.651 8.310 0.032 0.097 0.448 38 A N 0.544 123.372 122.820 0.013 0.000 1.986 38 A HA -0.202 4.115 4.320 -0.005 0.000 0.220 38 A C -0.284 177.295 177.584 -0.009 0.000 1.171 38 A CA 1.829 53.865 52.037 -0.000 0.000 0.640 38 A CB 0.209 19.209 19.000 0.000 0.000 0.811 38 A HN -0.509 7.654 8.150 0.021 0.000 0.451 39 L N -2.649 118.575 121.223 0.002 0.000 2.277 39 L HA 0.122 4.445 4.340 -0.027 0.000 0.284 39 L C -1.063 175.809 176.870 0.003 0.000 1.028 39 L CA -0.063 54.773 54.840 -0.007 0.000 0.835 39 L CB 0.751 42.814 42.059 0.005 0.000 1.215 39 L HN -0.942 7.178 8.230 0.018 0.120 0.425 40 T N 5.595 120.146 114.554 -0.006 0.000 3.672 40 T HA 0.151 4.513 4.350 0.021 0.000 0.296 40 T C -0.423 174.283 174.700 0.011 0.000 0.979 40 T CA -0.621 61.485 62.100 0.010 0.000 1.013 40 T CB 0.157 69.032 68.868 0.013 0.000 1.184 40 T HN 0.095 8.323 8.240 -0.021 0.000 0.477 41 G N 1.849 110.640 108.800 -0.016 0.000 2.638 41 G HA2 0.246 4.143 3.960 -0.106 0.000 0.302 41 G HA3 0.246 4.237 3.960 0.052 0.000 0.302 41 G C -1.463 173.395 174.900 -0.070 0.000 1.365 41 G CA 0.031 45.111 45.100 -0.035 0.000 0.987 41 G HN -0.488 7.783 8.290 -0.032 0.000 0.495 42 Y N 0.997 121.274 120.300 -0.038 0.000 2.279 42 Y HA 0.096 4.611 4.550 -0.059 0.000 0.350 42 Y C -0.956 174.889 175.900 -0.091 0.000 1.288 42 Y CA -0.753 57.311 58.100 -0.060 0.000 1.547 42 Y CB 0.521 38.951 38.460 -0.049 0.000 1.381 42 Y HN 0.024 8.525 8.280 0.367 0.000 0.630 43 L N 0.819 121.964 121.223 -0.129 0.000 2.787 43 L HA 0.045 4.146 4.340 -0.398 0.000 0.260 43 L C -1.901 174.809 176.870 -0.267 0.000 0.921 43 L CA -0.336 54.338 54.840 -0.277 0.000 0.984 43 L CB 1.445 43.332 42.059 -0.287 0.000 1.519 43 L HN -0.088 8.199 8.230 0.095 0.000 0.452 44 D N 3.033 123.322 120.400 -0.185 0.000 2.346 44 D HA -0.006 4.432 4.640 -0.337 0.000 0.249 44 D C -0.722 175.313 176.300 -0.442 0.000 1.308 44 D CA 0.116 53.956 54.000 -0.267 0.000 0.987 44 D CB 0.833 41.614 40.800 -0.031 0.000 1.114 44 D HN -0.143 8.174 8.370 -0.090 0.000 0.529 45 Y N -1.389 118.931 120.300 0.033 0.000 2.328 45 Y HA -0.042 4.517 4.550 0.015 0.000 0.337 45 Y C -0.244 175.663 175.900 0.012 0.000 1.008 45 Y CA -0.094 58.018 58.100 0.019 0.000 1.129 45 Y CB 0.505 38.977 38.460 0.021 0.000 1.185 45 Y HN 0.001 8.368 8.280 0.146 0.000 0.476 46 V N 3.093 123.080 119.914 0.121 0.000 4.735 46 V HA 0.129 4.288 4.120 0.065 0.000 0.274 46 V C 1.108 177.245 176.094 0.072 0.000 1.331 46 V CA -1.813 60.529 62.300 0.071 0.000 0.760 46 V CB 0.351 32.191 31.823 0.028 0.000 1.280 46 V HN 0.162 8.415 8.190 0.105 0.000 0.416 47 L N -0.904 120.345 121.223 0.044 0.000 2.079 47 L HA -0.161 4.199 4.340 0.033 0.000 0.210 47 L C 0.493 177.387 176.870 0.040 0.000 1.081 47 L CA 2.463 57.324 54.840 0.035 0.000 0.752 47 L CB -0.197 41.875 42.059 0.021 0.000 0.896 47 L HN -0.297 7.952 8.230 0.031 0.000 0.433 48 L N -2.785 118.465 121.223 0.046 0.000 2.562 48 L HA 0.340 4.710 4.340 0.050 0.000 0.266 48 L C -2.036 174.875 176.870 0.069 0.000 0.949 48 L CA -1.891 52.978 54.840 0.050 0.000 0.879 48 L CB 3.163 45.241 42.059 0.031 0.000 1.278 48 L HN -0.602 7.646 8.230 0.043 0.008 0.404 49 P HA 0.205 4.705 4.420 0.133 0.000 0.235 49 P C -0.422 176.933 177.300 0.092 0.000 1.765 49 P CA -0.314 62.870 63.100 0.139 0.000 1.034 49 P CB -1.335 30.506 31.700 0.236 0.000 1.984 50 A N 2.576 125.432 122.820 0.060 0.000 1.978 50 A HA -0.299 4.061 4.320 0.068 0.000 0.220 50 A C 1.545 179.180 177.584 0.086 0.000 1.170 50 A CA 3.093 55.166 52.037 0.059 0.000 0.636 50 A CB -0.484 18.531 19.000 0.024 0.000 0.810 50 A HN 0.639 8.758 8.150 0.046 0.058 0.448 51 L N -1.206 120.050 121.223 0.055 0.000 2.027 51 L HA -0.261 4.107 4.340 0.046 0.000 0.206 51 L C 1.050 178.004 176.870 0.139 0.000 1.074 51 L CA 2.471 57.351 54.840 0.066 0.000 0.745 51 L CB -0.734 41.327 42.059 0.002 0.000 0.898 51 L HN -0.225 8.006 8.230 0.034 0.018 0.433 52 A N -1.296 121.597 122.820 0.122 0.000 1.908 52 A HA -0.276 4.119 4.320 0.126 0.000 0.218 52 A C 2.542 180.185 177.584 0.098 0.000 1.181 52 A CA 2.973 55.086 52.037 0.128 0.000 0.627 52 A CB -1.011 18.087 19.000 0.164 0.000 0.818 52 A HN 0.068 8.286 8.150 0.113 0.000 0.445 53 I N -1.891 118.733 120.570 0.088 0.000 2.252 53 I HA -0.392 3.764 4.170 -0.022 0.000 0.245 53 I C 1.639 177.788 176.117 0.052 0.000 1.102 53 I CA 1.444 62.765 61.300 0.036 0.000 1.385 53 I CB -1.585 36.439 38.000 0.041 0.000 1.064 53 I HN -0.400 7.870 8.210 0.100 0.000 0.414 54 F N 1.902 121.839 119.950 -0.022 0.000 2.091 54 F HA -0.466 4.048 4.527 -0.022 0.000 0.299 54 F C 2.022 177.816 175.800 -0.010 0.000 1.103 54 F CA 4.334 62.324 58.000 -0.017 0.000 1.228 54 F CB 0.158 39.153 39.000 -0.008 0.000 0.984 54 F HN -0.109 8.293 8.300 0.277 0.065 0.477 55 I N -2.378 118.285 120.570 0.154 0.000 2.226 55 I HA -0.483 3.721 4.170 0.057 0.000 0.245 55 I C 2.192 178.298 176.117 -0.019 0.000 1.100 55 I CA 1.885 63.225 61.300 0.067 0.000 1.374 55 I CB -1.830 36.246 38.000 0.127 0.000 1.057 55 I HN 0.154 8.521 8.210 0.263 0.000 0.413 56 G N 0.656 109.429 108.800 -0.044 0.000 2.491 56 G HA2 -0.337 3.469 3.960 -0.257 0.000 0.218 56 G HA3 -0.337 3.626 3.960 0.005 0.000 0.218 56 G C 1.520 176.278 174.900 -0.237 0.000 1.180 56 G CA 2.338 47.351 45.100 -0.146 0.000 0.774 56 G HN -0.080 8.138 8.290 -0.012 0.066 0.562 57 L N 1.330 122.395 121.223 -0.263 0.000 2.083 57 L HA -0.194 4.017 4.340 -0.214 0.000 0.209 57 L C 2.315 179.092 176.870 -0.155 0.000 1.083 57 L CA 2.957 57.663 54.840 -0.224 0.000 0.752 57 L CB -0.840 41.066 42.059 -0.256 0.000 0.899 57 L HN 0.257 8.345 8.230 -0.236 0.000 0.433 58 T N 2.569 116.979 114.554 -0.240 0.000 2.708 58 T HA -0.356 3.863 4.350 -0.217 0.000 0.266 58 T C 2.308 176.992 174.700 -0.026 0.000 1.037 58 T CA 5.473 67.460 62.100 -0.190 0.000 1.146 58 T CB -0.300 68.421 68.868 -0.246 0.000 0.865 58 T HN 0.001 7.960 8.240 -0.316 0.091 0.435 59 I N 1.664 122.264 120.570 0.050 0.000 2.252 59 I HA -0.545 3.657 4.170 0.054 0.000 0.245 59 I C 1.474 177.682 176.117 0.152 0.000 1.102 59 I CA 4.357 65.721 61.300 0.107 0.000 1.385 59 I CB -0.210 37.883 38.000 0.155 0.000 1.064 59 I HN 0.599 8.715 8.210 0.034 0.114 0.414 60 Y N -0.470 119.801 120.300 -0.048 0.000 2.145 60 Y HA -0.387 4.146 4.550 -0.028 0.000 0.286 60 Y C 2.357 178.232 175.900 -0.042 0.000 1.145 60 Y CA 3.070 61.147 58.100 -0.039 0.000 1.148 60 Y CB -1.073 37.362 38.460 -0.042 0.000 0.981 60 Y HN 0.219 8.692 8.280 0.501 0.108 0.507 61 A N -0.714 122.178 122.820 0.119 0.000 1.908 61 A HA -0.354 3.989 4.320 0.038 0.000 0.218 61 A C 2.059 179.650 177.584 0.011 0.000 1.181 61 A CA 3.145 55.203 52.037 0.036 0.000 0.627 61 A CB -1.038 17.959 19.000 -0.006 0.000 0.818 61 A HN 0.182 8.299 8.150 0.125 0.108 0.445 62 I N -1.129 119.446 120.570 0.008 0.000 2.179 62 I HA -0.619 3.548 4.170 -0.005 0.000 0.242 62 I C 1.784 177.893 176.117 -0.013 0.000 1.088 62 I CA 4.261 65.559 61.300 -0.003 0.000 1.357 62 I CB -0.195 37.806 38.000 0.001 0.000 1.051 62 I HN -0.118 8.103 8.210 0.018 0.000 0.409 63 Q N -0.393 119.391 119.800 -0.026 0.000 2.084 63 Q HA -0.406 3.908 4.340 -0.043 0.000 0.202 63 Q C 2.253 178.226 176.000 -0.046 0.000 0.978 63 Q CA 3.741 59.512 55.803 -0.052 0.000 0.844 63 Q CB -0.150 28.525 28.738 -0.106 0.000 0.898 63 Q HN 0.145 8.404 8.270 -0.018 0.000 0.426 64 R N -0.469 120.008 120.500 -0.038 0.000 2.062 64 R HA -0.237 4.220 4.340 -0.035 -0.137 0.231 64 R C 2.262 178.552 176.300 -0.017 0.000 1.136 64 R CA 2.626 58.710 56.100 -0.026 0.000 0.948 64 R CB -0.161 30.133 30.300 -0.009 0.000 0.845 64 R HN -0.151 8.100 8.270 -0.031 0.000 0.430 65 K N -2.525 117.868 120.400 -0.011 0.000 2.032 65 K HA -0.245 4.071 4.320 -0.007 0.000 0.209 65 K C 2.241 178.835 176.600 -0.010 0.000 1.048 65 K CA 1.902 58.184 56.287 -0.008 0.000 0.927 65 K CB -0.203 32.294 32.500 -0.006 0.000 0.712 65 K HN -0.066 8.179 8.250 -0.008 0.000 0.441 66 R N -1.797 118.696 120.500 -0.013 0.000 2.105 66 R HA -0.269 4.065 4.340 -0.010 0.000 0.239 66 R C 0.387 176.677 176.300 -0.015 0.000 1.135 66 R CA 2.127 58.219 56.100 -0.013 0.000 0.967 66 R CB 0.788 31.078 30.300 -0.016 0.000 0.861 66 R HN -0.155 7.997 8.270 -0.014 0.109 0.442 67 Q N -4.978 114.811 119.800 -0.020 0.000 2.426 67 Q HA 0.097 4.428 4.340 -0.016 0.000 0.278 67 Q C -2.399 173.587 176.000 -0.023 0.000 1.007 67 Q CA -0.287 55.504 55.803 -0.020 0.000 0.850 67 Q CB 3.138 31.862 28.738 -0.023 0.000 1.427 67 Q HN -0.293 7.870 8.270 -0.023 0.094 0.391 68 A N 3.706 126.515 122.820 -0.019 0.000 2.701 68 A HA 0.103 4.410 4.320 -0.023 0.000 0.297 68 A C -1.085 176.487 177.584 -0.019 0.000 1.197 68 A CA -0.757 51.269 52.037 -0.019 0.000 0.963 68 A CB -0.277 18.715 19.000 -0.013 0.000 1.175 68 A HN 0.221 8.362 8.150 -0.016 0.000 0.531 69 D N 0.000 120.387 120.400 -0.022 0.000 6.856 69 D HA 0.000 4.627 4.640 -0.022 0.000 0.175 69 D CA 0.000 53.988 54.000 -0.021 0.000 0.868 69 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 69 D HN 0.000 8.288 8.370 -0.025 0.067 0.683