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 2ipz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVKQLVDKV EELLSKNYHL VNEVARLVKL VGER 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 K N 1.712 122.113 120.400 0.001 0.000 2.057 2 K HA -0.018 4.302 4.320 -0.000 0.000 0.206 2 K C 1.457 178.058 176.600 0.002 0.000 1.050 2 K CA 1.423 57.711 56.287 0.001 0.000 0.935 2 K CB 0.282 32.783 32.500 0.001 0.000 0.715 2 K HN 0.572 nan 8.250 nan 0.000 0.439 3 V N 1.345 121.260 119.914 0.001 0.000 2.379 3 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 3 V C 2.213 178.307 176.094 0.001 0.000 1.044 3 V CA 1.516 63.816 62.300 0.001 0.000 1.036 3 V CB -0.358 31.466 31.823 0.001 0.000 0.664 3 V HN 0.284 nan 8.190 nan 0.000 0.453 4 K N 0.199 120.600 120.400 0.001 0.000 2.063 4 K HA -0.305 4.014 4.320 -0.000 0.000 0.208 4 K C 2.302 178.903 176.600 0.001 0.000 1.048 4 K CA 2.122 58.409 56.287 0.001 0.000 0.928 4 K CB -0.104 32.396 32.500 0.000 0.000 0.713 4 K HN 0.538 nan 8.250 nan 0.000 0.442 5 Q N 0.768 120.569 119.800 0.002 0.000 2.119 5 Q HA -0.145 4.195 4.340 -0.000 0.000 0.201 5 Q C 2.075 178.077 176.000 0.003 0.000 0.972 5 Q CA 1.375 57.180 55.803 0.003 0.000 0.847 5 Q CB -0.142 28.597 28.738 0.003 0.000 0.903 5 Q HN 0.448 nan 8.270 nan 0.000 0.433 6 L N -0.407 120.818 121.223 0.003 0.000 2.046 6 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 6 L C 2.027 178.900 176.870 0.004 0.000 1.077 6 L CA 1.059 55.901 54.840 0.004 0.000 0.747 6 L CB -0.171 41.890 42.059 0.003 0.000 0.896 6 L HN 0.167 nan 8.230 nan 0.000 0.432 7 V N 0.021 119.937 119.914 0.003 0.000 2.427 7 V HA -0.267 3.852 4.120 -0.000 0.000 0.248 7 V C 2.161 178.256 176.094 0.003 0.000 1.051 7 V CA 1.869 64.170 62.300 0.002 0.000 1.048 7 V CB -0.786 31.037 31.823 0.001 0.000 0.666 7 V HN 0.490 nan 8.190 nan 0.000 0.456 8 D N 0.331 120.733 120.400 0.003 0.000 2.123 8 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 8 D C 2.243 178.547 176.300 0.007 0.000 0.992 8 D CA 1.355 55.358 54.000 0.004 0.000 0.833 8 D CB -0.174 40.628 40.800 0.004 0.000 0.954 8 D HN 0.449 nan 8.370 nan 0.000 0.455 9 K N 0.233 120.638 120.400 0.007 0.000 2.057 9 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 9 K C 2.208 178.815 176.600 0.011 0.000 1.050 9 K CA 0.482 56.775 56.287 0.010 0.000 0.935 9 K CB -0.016 32.489 32.500 0.009 0.000 0.715 9 K HN -0.014 nan 8.250 nan 0.000 0.439 10 V N 1.658 121.577 119.914 0.009 0.000 2.358 10 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 10 V C 2.275 178.375 176.094 0.010 0.000 1.047 10 V CA 1.767 64.072 62.300 0.010 0.000 1.035 10 V CB -0.382 31.445 31.823 0.007 0.000 0.658 10 V HN 0.379 nan 8.190 nan 0.000 0.452 11 E N 0.080 120.284 120.200 0.007 0.000 2.085 11 E HA -0.309 4.041 4.350 -0.000 0.000 0.194 11 E C 2.210 178.819 176.600 0.015 0.000 0.994 11 E CA 1.666 58.069 56.400 0.006 0.000 0.801 11 E CB -0.036 29.665 29.700 0.001 0.000 0.743 11 E HN 0.573 nan 8.360 nan 0.000 0.453 12 E N 0.604 120.816 120.200 0.020 0.000 2.072 12 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 12 E C 2.082 178.707 176.600 0.042 0.000 0.985 12 E CA 0.900 57.319 56.400 0.032 0.000 0.801 12 E CB -0.335 29.381 29.700 0.027 0.000 0.750 12 E HN 0.326 nan 8.360 nan 0.000 0.452 13 L N -0.106 121.137 121.223 0.032 0.000 2.013 13 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 13 L C 2.530 179.425 176.870 0.042 0.000 1.073 13 L CA 1.242 56.103 54.840 0.035 0.000 0.753 13 L CB -0.425 41.649 42.059 0.024 0.000 0.890 13 L HN 0.224 nan 8.230 nan 0.000 0.432 14 L N -1.294 119.949 121.223 0.033 0.000 2.141 14 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 14 L C 2.812 179.712 176.870 0.049 0.000 1.094 14 L CA 1.182 56.042 54.840 0.034 0.000 0.763 14 L CB -0.453 41.615 42.059 0.015 0.000 0.908 14 L HN 0.280 nan 8.230 nan 0.000 0.437 15 S N 0.098 115.828 115.700 0.051 0.000 2.368 15 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 15 S C 2.015 176.722 174.600 0.179 0.000 1.029 15 S CA 1.190 59.438 58.200 0.080 0.000 0.988 15 S CB -0.007 63.251 63.200 0.096 0.000 0.838 15 S HN 0.320 nan 8.310 nan 0.000 0.462 16 K N 0.957 121.451 120.400 0.157 0.000 2.097 16 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 16 K C 2.128 178.805 176.600 0.128 0.000 1.049 16 K CA 1.388 57.775 56.287 0.167 0.000 0.933 16 K CB -0.256 32.303 32.500 0.100 0.000 0.717 16 K HN 0.448 nan 8.250 nan 0.000 0.442 17 N N 0.067 118.819 118.700 0.086 0.000 2.270 17 N HA -0.150 4.590 4.740 -0.000 0.000 0.181 17 N C 1.748 177.277 175.510 0.032 0.000 1.016 17 N CA 0.797 53.879 53.050 0.052 0.000 0.870 17 N CB -0.065 38.445 38.487 0.039 0.000 0.979 17 N HN 0.204 nan 8.380 nan 0.000 0.431 18 Y N 2.203 122.445 120.300 -0.097 0.000 2.097 18 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 18 Y C 2.513 178.290 175.900 -0.204 0.000 1.152 18 Y CA 1.820 59.807 58.100 -0.188 0.000 1.136 18 Y CB -0.494 37.781 38.460 -0.308 0.000 0.975 18 Y HN 0.178 nan 8.280 nan 0.000 0.498 19 H N -0.046 119.046 119.070 0.037 0.000 2.357 19 H HA -0.112 4.443 4.556 -0.000 0.000 0.301 19 H C 2.167 177.440 175.328 -0.093 0.000 1.082 19 H CA 1.901 57.917 56.048 -0.053 0.000 1.342 19 H CB -0.629 29.172 29.762 0.065 0.000 1.389 19 H HN 0.534 nan 8.280 nan 0.000 0.511 20 L N -0.589 120.663 121.223 0.049 0.000 2.156 20 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 20 L C 2.291 179.136 176.870 -0.042 0.000 1.095 20 L CA 0.979 55.826 54.840 0.012 0.000 0.770 20 L CB -1.099 40.974 42.059 0.024 0.000 0.914 20 L HN -0.128 nan 8.230 nan 0.000 0.439 21 V N 1.061 120.923 119.914 -0.086 0.000 2.343 21 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 21 V C 2.517 178.526 176.094 -0.141 0.000 1.051 21 V CA 1.919 64.155 62.300 -0.107 0.000 1.036 21 V CB -1.041 30.714 31.823 -0.114 0.000 0.654 21 V HN 0.519 nan 8.190 nan 0.000 0.451 22 N N 0.072 118.637 118.700 -0.224 0.000 2.104 22 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 22 N C 1.848 177.306 175.510 -0.087 0.000 1.024 22 N CA 1.255 54.193 53.050 -0.185 0.000 0.853 22 N CB -0.303 38.038 38.487 -0.243 0.000 1.008 22 N HN 0.466 nan 8.380 nan 0.000 0.424 23 E N 0.419 120.586 120.200 -0.056 0.000 2.077 23 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 23 E C 2.132 178.715 176.600 -0.029 0.000 0.989 23 E CA 0.537 56.921 56.400 -0.027 0.000 0.800 23 E CB -0.381 29.313 29.700 -0.010 0.000 0.746 23 E HN 0.136 nan 8.360 nan 0.000 0.452 24 V N 1.619 121.512 119.914 -0.034 0.000 2.358 24 V HA -0.229 3.890 4.120 -0.000 0.000 0.246 24 V C 2.459 178.534 176.094 -0.031 0.000 1.047 24 V CA 1.687 63.971 62.300 -0.028 0.000 1.035 24 V CB -0.855 30.951 31.823 -0.028 0.000 0.658 24 V HN 0.238 nan 8.190 nan 0.000 0.452 25 A N 0.223 123.017 122.820 -0.043 0.000 1.940 25 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 25 A C 2.402 179.969 177.584 -0.029 0.000 1.176 25 A CA 2.224 54.237 52.037 -0.039 0.000 0.631 25 A CB -0.589 18.378 19.000 -0.054 0.000 0.814 25 A HN 0.530 nan 8.150 nan 0.000 0.446 26 R N -0.201 120.282 120.500 -0.029 0.000 2.073 26 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 26 R C 1.963 178.254 176.300 -0.015 0.000 1.134 26 R CA 1.619 57.708 56.100 -0.019 0.000 0.952 26 R CB -0.440 29.850 30.300 -0.017 0.000 0.850 26 R HN 0.512 nan 8.270 nan 0.000 0.433 27 L N 0.360 121.574 121.223 -0.015 0.000 2.046 27 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 27 L C 2.479 179.342 176.870 -0.011 0.000 1.077 27 L CA 1.068 55.901 54.840 -0.011 0.000 0.747 27 L CB -0.440 41.612 42.059 -0.011 0.000 0.896 27 L HN 0.115 nan 8.230 nan 0.000 0.432 28 V N 0.126 120.032 119.914 -0.013 0.000 2.427 28 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 28 V C 2.588 178.676 176.094 -0.010 0.000 1.051 28 V CA 1.842 64.135 62.300 -0.012 0.000 1.048 28 V CB -0.544 31.271 31.823 -0.014 0.000 0.666 28 V HN 0.458 nan 8.190 nan 0.000 0.456 29 K N 0.098 120.491 120.400 -0.011 0.000 2.026 29 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 29 K C 2.159 178.754 176.600 -0.007 0.000 1.048 29 K CA 1.567 57.849 56.287 -0.009 0.000 0.929 29 K CB -0.218 32.276 32.500 -0.010 0.000 0.713 29 K HN 0.388 nan 8.250 nan 0.000 0.439 30 L N 0.728 121.947 121.223 -0.007 0.000 2.046 30 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 30 L C 2.416 179.283 176.870 -0.005 0.000 1.077 30 L CA 0.868 55.704 54.840 -0.006 0.000 0.747 30 L CB -0.357 41.698 42.059 -0.006 0.000 0.896 30 L HN 0.058 nan 8.230 nan 0.000 0.432 31 V N 0.116 120.027 119.914 -0.006 0.000 2.358 31 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 31 V C 2.620 178.712 176.094 -0.004 0.000 1.047 31 V CA 1.971 64.268 62.300 -0.005 0.000 1.035 31 V CB -1.238 30.582 31.823 -0.005 0.000 0.658 31 V HN 0.571 nan 8.190 nan 0.000 0.452 32 G N -0.666 108.132 108.800 -0.005 0.000 2.432 32 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 32 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 32 G C 1.342 176.240 174.900 -0.004 0.000 1.135 32 G CA 0.735 45.833 45.100 -0.004 0.000 0.767 32 G HN 0.603 nan 8.290 nan 0.000 0.550 33 E N -0.410 119.788 120.200 -0.004 0.000 2.481 33 E HA 0.193 4.542 4.350 -0.000 0.000 0.198 33 E C 0.916 177.515 176.600 -0.003 0.000 1.027 33 E CA -0.671 55.728 56.400 -0.003 0.000 0.900 33 E CB 0.484 30.182 29.700 -0.003 0.000 0.993 33 E HN 0.251 nan 8.360 nan 0.000 0.482 34 R N 0.000 120.498 120.500 -0.003 0.000 2.786 34 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 34 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 34 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535