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 1vdf_1_C DATA FIRST_RESID 27 DATA SEQUENCE MDLAPQMLRE LQETNAALQD VRELLRQQVK EITFLKNTVM ECDACG 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 27 M HA 0.000 nan 4.480 nan 0.000 0.227 27 M C 0.000 176.300 176.300 0.000 0.000 1.140 27 M CA 0.000 55.300 55.300 0.000 0.000 0.988 27 M CB 0.000 32.600 32.600 0.000 0.000 1.302 28 D N 1.798 122.199 120.400 0.000 0.000 2.340 28 D HA 0.130 4.770 4.640 0.000 0.000 0.220 28 D C 1.477 177.778 176.300 0.000 0.000 1.039 28 D CA 0.329 54.329 54.000 0.000 0.000 0.866 28 D CB 0.055 40.855 40.800 0.000 0.000 0.913 28 D HN 0.286 nan 8.370 nan 0.000 0.523 29 L N 0.283 121.506 121.223 0.000 0.000 2.607 29 L HA 0.406 4.746 4.340 0.000 0.000 0.228 29 L C 2.107 178.977 176.870 0.000 0.000 1.123 29 L CA 0.018 54.858 54.840 0.000 0.000 0.890 29 L CB -0.747 41.313 42.059 0.000 0.000 1.103 29 L HN 0.062 nan 8.230 nan 0.000 0.468 30 A N 1.154 123.975 122.820 0.000 0.000 1.883 30 A HA -0.125 4.195 4.320 0.000 0.000 0.217 30 A C -0.065 177.519 177.584 0.000 0.000 1.186 30 A CA 1.620 53.657 52.037 0.000 0.000 0.624 30 A CB -1.683 17.317 19.000 0.000 0.000 0.822 30 A HN 0.312 nan 8.150 nan 0.000 0.444 31 P HA -0.216 nan 4.420 nan 0.000 0.215 31 P C 1.683 178.983 177.300 0.000 0.000 1.157 31 P CA 1.704 64.805 63.100 0.000 0.000 0.874 31 P CB -0.145 31.555 31.700 0.000 0.000 0.790 32 Q N -1.290 118.510 119.800 0.000 0.000 2.167 32 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 32 Q C 2.076 178.076 176.000 0.000 0.000 0.970 32 Q CA 1.195 56.998 55.803 0.000 0.000 0.855 32 Q CB -0.353 28.385 28.738 0.000 0.000 0.911 32 Q HN 0.237 nan 8.270 nan 0.000 0.438 33 M N -0.159 119.442 119.600 0.000 0.000 2.175 33 M HA -0.165 4.315 4.480 0.000 0.000 0.264 33 M C 2.088 178.388 176.300 0.000 0.000 1.063 33 M CA 1.057 56.357 55.300 0.000 0.000 1.119 33 M CB -0.053 32.547 32.600 0.000 0.000 1.377 33 M HN 0.262 nan 8.290 nan 0.000 0.415 34 L N -0.294 120.929 121.223 0.000 0.000 2.093 34 L HA -0.204 4.137 4.340 0.000 0.000 0.208 34 L C 2.643 179.514 176.870 0.001 0.000 1.085 34 L CA 1.318 56.158 54.840 0.000 0.000 0.755 34 L CB -0.309 41.751 42.059 0.000 0.000 0.904 34 L HN 0.277 nan 8.230 nan 0.000 0.435 35 R N -0.492 120.008 120.500 0.001 0.000 2.096 35 R HA -0.157 4.183 4.340 0.000 0.000 0.235 35 R C 2.041 178.342 176.300 0.001 0.000 1.127 35 R CA 1.062 57.162 56.100 0.001 0.000 0.968 35 R CB -0.136 30.164 30.300 0.001 0.000 0.861 35 R HN 0.405 nan 8.270 nan 0.000 0.440 36 E N 0.772 120.972 120.200 0.001 0.000 2.072 36 E HA -0.111 4.239 4.350 0.000 0.000 0.190 36 E C 2.163 178.763 176.600 0.001 0.000 0.982 36 E CA 0.800 57.200 56.400 0.001 0.000 0.803 36 E CB -0.126 29.575 29.700 0.001 0.000 0.755 36 E HN 0.335 nan 8.360 nan 0.000 0.453 37 L N 0.590 121.813 121.223 0.001 0.000 2.131 37 L HA -0.201 4.139 4.340 0.000 0.000 0.210 37 L C 2.602 179.472 176.870 0.001 0.000 1.092 37 L CA 1.099 55.939 54.840 0.001 0.000 0.759 37 L CB -0.272 41.787 42.059 0.000 0.000 0.903 37 L HN 0.112 nan 8.230 nan 0.000 0.435 38 Q N -0.299 119.501 119.800 0.001 0.000 2.123 38 Q HA -0.242 4.098 4.340 0.000 0.000 0.199 38 Q C 2.094 178.095 176.000 0.001 0.000 0.966 38 Q CA 1.566 57.370 55.803 0.001 0.000 0.845 38 Q CB 0.093 28.832 28.738 0.001 0.000 0.907 38 Q HN 0.383 nan 8.270 nan 0.000 0.439 39 E N -0.346 119.855 120.200 0.001 0.000 2.077 39 E HA -0.167 4.183 4.350 0.000 0.000 0.193 39 E C 1.691 178.292 176.600 0.001 0.000 0.989 39 E CA 1.861 58.262 56.400 0.001 0.000 0.800 39 E CB -0.208 29.492 29.700 0.001 0.000 0.746 39 E HN 0.143 nan 8.360 nan 0.000 0.452 40 T N 0.831 115.386 114.554 0.001 0.000 2.720 40 T HA -0.138 4.212 4.350 0.000 0.000 0.268 40 T C 1.540 176.241 174.700 0.001 0.000 1.037 40 T CA 1.430 63.531 62.100 0.001 0.000 1.144 40 T CB -0.358 68.511 68.868 0.001 0.000 0.864 40 T HN 0.228 nan 8.240 nan 0.000 0.444 41 N N 1.031 119.731 118.700 0.001 0.000 2.188 41 N HA 0.040 4.780 4.740 0.000 0.000 0.184 41 N C 2.115 177.626 175.510 0.001 0.000 1.018 41 N CA 1.192 54.243 53.050 0.001 0.000 0.858 41 N CB -0.465 38.023 38.487 0.001 0.000 0.989 41 N HN 0.413 nan 8.380 nan 0.000 0.426 42 A N 1.055 123.876 122.820 0.001 0.000 1.902 42 A HA 0.035 4.355 4.320 0.000 0.000 0.217 42 A C 2.366 179.951 177.584 0.002 0.000 1.181 42 A CA 1.852 53.890 52.037 0.002 0.000 0.623 42 A CB -0.779 18.222 19.000 0.002 0.000 0.818 42 A HN 0.302 nan 8.150 nan 0.000 0.443 43 A N -0.751 122.070 122.820 0.002 0.000 1.902 43 A HA -0.026 4.294 4.320 0.000 0.000 0.217 43 A C 2.018 179.603 177.584 0.002 0.000 1.181 43 A CA 1.694 53.732 52.037 0.002 0.000 0.623 43 A CB -0.538 18.463 19.000 0.002 0.000 0.818 43 A HN 0.404 nan 8.150 nan 0.000 0.443 44 L N -0.530 120.694 121.223 0.002 0.000 2.083 44 L HA -0.156 4.184 4.340 0.000 0.000 0.209 44 L C 2.546 179.417 176.870 0.002 0.000 1.083 44 L CA 1.683 56.524 54.840 0.002 0.000 0.752 44 L CB -0.824 41.236 42.059 0.001 0.000 0.899 44 L HN 0.350 nan 8.230 nan 0.000 0.433 45 Q N -0.700 119.102 119.800 0.002 0.000 2.167 45 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 45 Q C 1.894 177.896 176.000 0.003 0.000 0.970 45 Q CA 1.174 56.978 55.803 0.002 0.000 0.855 45 Q CB -0.260 28.480 28.738 0.002 0.000 0.911 45 Q HN 0.478 nan 8.270 nan 0.000 0.438 46 D N -0.407 119.995 120.400 0.003 0.000 2.084 46 D HA -0.109 4.531 4.640 0.000 0.000 0.194 46 D C 2.012 178.315 176.300 0.005 0.000 0.990 46 D CA 0.842 54.844 54.000 0.004 0.000 0.826 46 D CB -0.105 40.697 40.800 0.004 0.000 0.971 46 D HN 0.002 nan 8.370 nan 0.000 0.453 47 V N 0.645 120.561 119.914 0.004 0.000 2.324 47 V HA -0.251 3.869 4.120 0.000 0.000 0.250 47 V C 2.531 178.627 176.094 0.004 0.000 1.060 47 V CA 1.654 63.956 62.300 0.004 0.000 1.042 47 V CB -0.356 31.469 31.823 0.003 0.000 0.650 47 V HN 0.155 nan 8.190 nan 0.000 0.450 48 R N -0.582 119.920 120.500 0.003 0.000 2.075 48 R HA -0.141 4.199 4.340 0.000 0.000 0.232 48 R C 2.388 178.690 176.300 0.004 0.000 1.126 48 R CA 1.324 57.426 56.100 0.003 0.000 0.963 48 R CB -0.080 30.221 30.300 0.002 0.000 0.858 48 R HN 0.454 nan 8.270 nan 0.000 0.435 49 E N 0.693 120.896 120.200 0.005 0.000 2.077 49 E HA -0.160 4.190 4.350 0.000 0.000 0.193 49 E C 1.964 178.570 176.600 0.009 0.000 0.989 49 E CA 0.988 57.392 56.400 0.007 0.000 0.800 49 E CB -0.268 29.436 29.700 0.007 0.000 0.746 49 E HN 0.311 nan 8.360 nan 0.000 0.452 50 L N -0.249 120.979 121.223 0.009 0.000 2.093 50 L HA -0.153 4.187 4.340 0.000 0.000 0.208 50 L C 2.173 179.050 176.870 0.011 0.000 1.085 50 L CA 0.445 55.292 54.840 0.011 0.000 0.755 50 L CB -0.278 41.787 42.059 0.010 0.000 0.904 50 L HN 0.154 nan 8.230 nan 0.000 0.435 51 L N 0.227 121.455 121.223 0.008 0.000 2.093 51 L HA -0.170 4.170 4.340 0.000 0.000 0.208 51 L C 2.823 179.696 176.870 0.005 0.000 1.085 51 L CA 1.631 56.474 54.840 0.006 0.000 0.755 51 L CB -0.752 41.308 42.059 0.003 0.000 0.904 51 L HN 0.291 nan 8.230 nan 0.000 0.435 52 R N -1.134 119.369 120.500 0.005 0.000 2.075 52 R HA -0.221 4.119 4.340 0.000 0.000 0.232 52 R C 2.115 178.420 176.300 0.009 0.000 1.126 52 R CA 1.511 57.612 56.100 0.002 0.000 0.963 52 R CB -0.617 29.683 30.300 0.001 0.000 0.858 52 R HN 0.253 nan 8.270 nan 0.000 0.435 53 Q N 1.225 121.036 119.800 0.019 0.000 2.050 53 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 53 Q C 2.194 178.218 176.000 0.040 0.000 0.980 53 Q CA 2.253 58.077 55.803 0.036 0.000 0.840 53 Q CB -0.325 28.435 28.738 0.036 0.000 0.898 53 Q HN 0.588 nan 8.270 nan 0.000 0.424 54 Q N -0.871 118.946 119.800 0.028 0.000 2.096 54 Q HA -0.183 4.157 4.340 0.000 0.000 0.208 54 Q C 1.881 177.893 176.000 0.020 0.000 0.993 54 Q CA 2.295 58.114 55.803 0.027 0.000 0.862 54 Q CB -0.084 28.664 28.738 0.018 0.000 0.915 54 Q HN 0.372 nan 8.270 nan 0.000 0.416 55 V N 0.859 120.775 119.914 0.003 0.000 2.490 55 V HA -0.258 3.863 4.120 0.000 0.000 0.250 55 V C 2.098 178.169 176.094 -0.038 0.000 1.061 55 V CA 1.937 64.227 62.300 -0.016 0.000 1.064 55 V CB -0.512 31.297 31.823 -0.025 0.000 0.670 55 V HN 0.313 nan 8.190 nan 0.000 0.461 56 K N -0.257 120.129 120.400 -0.024 0.000 2.057 56 K HA -0.128 4.192 4.320 0.000 0.000 0.206 56 K C 2.262 178.871 176.600 0.016 0.000 1.050 56 K CA 1.237 57.485 56.287 -0.065 0.000 0.935 56 K CB -0.127 32.384 32.500 0.017 0.000 0.715 56 K HN 0.439 nan 8.250 nan 0.000 0.439 57 E N 0.814 121.097 120.200 0.139 0.000 2.106 57 E HA -0.130 4.220 4.350 0.000 0.000 0.192 57 E C 2.042 178.730 176.600 0.148 0.000 0.984 57 E CA 0.967 57.502 56.400 0.225 0.000 0.806 57 E CB -0.161 29.621 29.700 0.137 0.000 0.750 57 E HN 0.344 nan 8.360 nan 0.000 0.458 58 I N 1.062 121.670 120.570 0.062 0.000 2.394 58 I HA -0.185 3.985 4.170 0.000 0.000 0.251 58 I C 2.238 178.364 176.117 0.014 0.000 1.136 58 I CA 1.007 62.329 61.300 0.037 0.000 1.425 58 I CB -0.211 37.797 38.000 0.014 0.000 1.079 58 I HN 0.020 nan 8.210 nan 0.000 0.425 59 T N 0.611 115.137 114.554 -0.046 0.000 2.777 59 T HA -0.112 4.238 4.350 0.000 0.000 0.266 59 T C 1.634 176.286 174.700 -0.080 0.000 1.040 59 T CA 1.398 63.429 62.100 -0.114 0.000 1.141 59 T CB -0.279 68.451 68.868 -0.230 0.000 0.868 59 T HN 0.098 nan 8.240 nan 0.000 0.444 60 F N 0.953 120.903 119.950 -0.000 0.000 2.126 60 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 60 F C 2.130 177.930 175.800 -0.000 0.000 1.096 60 F CA 0.398 58.398 58.000 -0.000 0.000 1.255 60 F CB -0.859 38.141 39.000 -0.000 0.000 0.997 60 F HN 0.066 nan 8.300 nan 0.000 0.479 61 L N 0.600 121.937 121.223 0.190 0.000 2.012 61 L HA -0.227 4.113 4.340 0.000 0.000 0.210 61 L C 2.404 179.316 176.870 0.070 0.000 1.073 61 L CA 1.809 56.712 54.840 0.104 0.000 0.748 61 L CB -1.204 40.898 42.059 0.073 0.000 0.891 61 L HN 0.114 nan 8.230 nan 0.000 0.431 62 K N -0.365 120.064 120.400 0.048 0.000 2.020 62 K HA -0.239 4.082 4.320 0.000 0.000 0.212 62 K C 1.824 178.443 176.600 0.032 0.000 1.050 62 K CA 2.210 58.513 56.287 0.026 0.000 0.929 62 K CB -0.190 32.312 32.500 0.003 0.000 0.714 62 K HN 0.433 nan 8.250 nan 0.000 0.443 63 N N -0.653 118.072 118.700 0.041 0.000 2.348 63 N HA -0.108 4.632 4.740 0.000 0.000 0.185 63 N C 1.240 176.784 175.510 0.058 0.000 1.019 63 N CA 1.473 54.551 53.050 0.047 0.000 0.880 63 N CB 0.079 38.601 38.487 0.058 0.000 0.965 63 N HN 0.204 nan 8.380 nan 0.000 0.437 64 T N -0.587 114.008 114.554 0.068 0.000 2.937 64 T HA 0.015 4.365 4.350 0.000 0.000 0.260 64 T C 2.018 176.739 174.700 0.034 0.000 1.051 64 T CA 0.413 62.545 62.100 0.053 0.000 1.141 64 T CB 0.018 68.919 68.868 0.056 0.000 0.879 64 T HN -0.018 nan 8.240 nan 0.000 0.459 65 V N 2.084 122.017 119.914 0.031 0.000 2.407 65 V HA -0.173 3.947 4.120 0.000 0.000 0.248 65 V C 2.462 178.566 176.094 0.018 0.000 1.055 65 V CA 1.508 63.821 62.300 0.021 0.000 1.049 65 V CB -0.658 31.176 31.823 0.019 0.000 0.662 65 V HN 0.511 nan 8.190 nan 0.000 0.455 66 M N 0.614 120.225 119.600 0.019 0.000 2.086 66 M HA -0.156 4.324 4.480 0.000 0.000 0.261 66 M C 1.793 178.102 176.300 0.015 0.000 1.067 66 M CA 1.810 57.119 55.300 0.015 0.000 1.116 66 M CB -0.560 32.049 32.600 0.014 0.000 1.348 66 M HN 0.545 nan 8.290 nan 0.000 0.407 67 E N 0.110 120.321 120.200 0.019 0.000 2.335 67 E HA 0.092 4.442 4.350 0.000 0.000 0.191 67 E C -0.239 176.370 176.600 0.015 0.000 1.077 67 E CA -0.317 56.093 56.400 0.017 0.000 1.010 67 E CB -0.275 29.437 29.700 0.020 0.000 1.141 67 E HN 0.281 nan 8.360 nan 0.000 0.452 68 C N 2.410 121.718 119.300 0.014 0.000 2.192 68 C HA 0.086 4.546 4.460 0.000 0.000 0.337 68 C C 1.549 176.544 174.990 0.009 0.000 1.103 68 C CA -0.518 58.507 59.018 0.011 0.000 1.581 68 C CB -0.920 26.828 27.740 0.012 0.000 2.070 68 C HN 0.671 nan 8.230 nan 0.000 0.485 69 D N 4.517 124.921 120.400 0.007 0.000 2.345 69 D HA -0.263 4.377 4.640 0.000 0.000 0.190 69 D C 1.663 177.966 176.300 0.005 0.000 1.024 69 D CA 2.397 56.401 54.000 0.006 0.000 0.893 69 D CB 0.203 41.006 40.800 0.005 0.000 0.907 69 D HN 0.730 nan 8.370 nan 0.000 0.452 70 A N -1.692 121.131 122.820 0.005 0.000 2.327 70 A HA 0.340 4.660 4.320 0.000 0.000 0.228 70 A C 1.537 179.123 177.584 0.005 0.000 1.275 70 A CA 0.111 52.150 52.037 0.004 0.000 0.875 70 A CB -0.382 18.620 19.000 0.004 0.000 0.925 70 A HN 0.462 nan 8.150 nan 0.000 0.493 71 C N -2.621 116.682 119.300 0.005 0.000 3.155 71 C HA 0.768 5.228 4.460 0.000 0.000 0.105 71 C C 1.241 176.234 174.990 0.005 0.000 2.551 71 C CA 0.708 59.730 59.018 0.005 0.000 1.031 71 C CB 0.760 28.504 27.740 0.007 0.000 1.802 71 C HN 0.693 nan 8.230 nan 0.000 0.588 72 G N 0.000 108.803 108.800 0.006 0.000 5.446 72 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 72 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 72 G CA 0.000 45.103 45.100 0.005 0.000 0.502 72 G HN 0.000 nan 8.290 nan 0.000 0.925