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 1zrv_1_A DATA FIRST_RESID 1 DATA SEQUENCE HVDKKVADKV LLLKQLRIMR LLTRL 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 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1 H C 0.000 175.328 175.328 -0.000 0.000 0.993 1 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 1 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 2 V N -1.186 118.649 119.914 -0.131 0.000 2.760 2 V HA 0.279 4.336 4.120 -0.105 0.000 0.309 2 V C -1.960 174.100 176.094 -0.057 0.000 1.077 2 V CA -1.072 61.151 62.300 -0.128 0.000 0.910 2 V CB 2.847 34.561 31.823 -0.182 0.000 1.008 2 V HN -0.427 7.715 8.190 -0.079 0.000 0.424 3 D N 4.707 125.084 120.400 -0.037 0.000 2.390 3 D HA 0.147 4.778 4.640 -0.014 0.000 0.249 3 D C 0.586 176.871 176.300 -0.024 0.000 1.144 3 D CA 0.217 54.205 54.000 -0.021 0.000 0.880 3 D CB 1.187 41.979 40.800 -0.012 0.000 1.182 3 D HN 0.165 8.512 8.370 -0.038 0.000 0.451 4 K N 4.384 124.773 120.400 -0.018 0.000 2.025 4 K HA -0.363 3.944 4.320 -0.021 0.000 0.207 4 K C 1.985 178.576 176.600 -0.014 0.000 1.049 4 K CA 3.017 59.294 56.287 -0.017 0.000 0.933 4 K CB 0.085 32.578 32.500 -0.012 0.000 0.714 4 K HN 0.318 8.560 8.250 -0.014 0.000 0.438 5 K N -0.530 119.864 120.400 -0.011 0.000 2.147 5 K HA -0.190 4.272 4.320 -0.008 -0.148 0.205 5 K C 1.918 178.512 176.600 -0.010 0.000 1.049 5 K CA 2.398 58.680 56.287 -0.009 0.000 0.936 5 K CB -1.120 31.376 32.500 -0.006 0.000 0.722 5 K HN -0.048 8.196 8.250 -0.009 0.000 0.446 6 V N -1.492 118.414 119.914 -0.012 0.000 2.407 6 V HA -0.399 3.715 4.120 -0.010 0.000 0.248 6 V C 1.441 177.526 176.094 -0.015 0.000 1.055 6 V CA 3.448 65.740 62.300 -0.013 0.000 1.049 6 V CB -0.440 31.374 31.823 -0.015 0.000 0.662 6 V HN -0.125 8.040 8.190 -0.013 0.018 0.455 7 A N -1.132 121.677 122.820 -0.018 0.000 1.902 7 A HA -0.363 3.945 4.320 -0.020 0.000 0.217 7 A C 2.051 179.627 177.584 -0.013 0.000 1.181 7 A CA 3.210 55.236 52.037 -0.018 0.000 0.623 7 A CB -0.928 18.059 19.000 -0.021 0.000 0.818 7 A HN -0.603 7.428 8.150 -0.020 0.106 0.443 8 D N -1.227 119.166 120.400 -0.011 0.000 2.097 8 D HA -0.307 4.328 4.640 -0.008 0.000 0.195 8 D C 2.497 178.793 176.300 -0.008 0.000 0.989 8 D CA 3.986 57.981 54.000 -0.009 0.000 0.827 8 D CB -0.479 40.316 40.800 -0.007 0.000 0.966 8 D HN -0.614 7.667 8.370 -0.012 0.082 0.456 9 K N -4.200 116.195 120.400 -0.008 0.000 2.442 9 K HA -0.196 4.121 4.320 -0.005 0.000 0.198 9 K C 1.085 177.681 176.600 -0.007 0.000 1.044 9 K CA 1.517 57.800 56.287 -0.006 0.000 0.948 9 K CB -0.217 32.279 32.500 -0.006 0.000 0.762 9 K HN -0.056 8.122 8.250 -0.008 0.066 0.472 10 V N -4.782 115.127 119.914 -0.008 0.000 3.029 10 V HA 0.041 4.157 4.120 -0.006 0.000 0.230 10 V C 1.544 177.634 176.094 -0.008 0.000 1.254 10 V CA 1.434 63.729 62.300 -0.008 0.000 1.276 10 V CB 1.762 33.579 31.823 -0.010 0.000 1.080 10 V HN -0.671 7.327 8.190 -0.009 0.186 0.495 11 L N 1.160 122.377 121.223 -0.009 0.000 2.005 11 L HA -0.219 4.116 4.340 -0.008 0.000 0.207 11 L C 1.539 178.405 176.870 -0.007 0.000 1.072 11 L CA 3.995 58.830 54.840 -0.009 0.000 0.744 11 L CB -0.039 42.014 42.059 -0.010 0.000 0.895 11 L HN 0.241 8.360 8.230 -0.011 0.105 0.433 12 L N -3.756 117.463 121.223 -0.007 0.000 2.068 12 L HA -0.336 4.001 4.340 -0.005 0.000 0.204 12 L C 2.452 179.320 176.870 -0.005 0.000 1.076 12 L CA 2.529 57.365 54.840 -0.006 0.000 0.753 12 L CB -0.378 41.678 42.059 -0.006 0.000 0.910 12 L HN -0.972 7.254 8.230 -0.008 0.000 0.439 13 L N -2.042 119.178 121.223 -0.005 0.000 2.012 13 L HA -0.366 3.972 4.340 -0.004 0.000 0.210 13 L C 2.437 179.304 176.870 -0.004 0.000 1.073 13 L CA 3.331 58.169 54.840 -0.004 0.000 0.748 13 L CB -0.188 41.868 42.059 -0.004 0.000 0.891 13 L HN 0.557 8.680 8.230 -0.006 0.104 0.431 14 K N -3.041 117.357 120.400 -0.004 0.000 2.296 14 K HA -0.232 4.086 4.320 -0.003 0.000 0.200 14 K C 1.792 178.390 176.600 -0.003 0.000 1.048 14 K CA 2.371 58.656 56.287 -0.004 0.000 0.966 14 K CB -0.286 32.212 32.500 -0.004 0.000 0.754 14 K HN -0.607 7.640 8.250 -0.005 0.000 0.466 15 Q N 1.005 120.803 119.800 -0.004 0.000 2.197 15 Q HA -0.333 4.005 4.340 -0.004 0.000 0.207 15 Q C 2.018 178.017 176.000 -0.003 0.000 0.984 15 Q CA 3.327 59.128 55.803 -0.004 0.000 0.869 15 Q CB -0.541 28.195 28.738 -0.004 0.000 0.906 15 Q HN -0.514 7.624 8.270 -0.004 0.129 0.426 16 L N -3.848 117.373 121.223 -0.003 0.000 2.013 16 L HA -0.326 4.013 4.340 -0.002 0.000 0.212 16 L C 2.178 179.046 176.870 -0.002 0.000 1.073 16 L CA 3.114 57.953 54.840 -0.002 0.000 0.753 16 L CB -0.570 41.488 42.059 -0.002 0.000 0.890 16 L HN -0.571 7.631 8.230 -0.003 0.026 0.432 17 R N -2.565 117.934 120.500 -0.002 0.000 2.173 17 R HA -0.092 4.247 4.340 -0.002 0.000 0.208 17 R C 2.273 178.572 176.300 -0.002 0.000 1.035 17 R CA 2.375 58.474 56.100 -0.002 0.000 1.004 17 R CB -0.312 29.987 30.300 -0.002 0.000 0.917 17 R HN -0.488 7.681 8.270 -0.002 0.099 0.462 18 I N 1.957 122.526 120.570 -0.002 0.000 2.208 18 I HA -0.591 3.577 4.170 -0.002 0.000 0.245 18 I C 2.040 178.156 176.117 -0.002 0.000 1.097 18 I CA 4.150 65.449 61.300 -0.002 0.000 1.363 18 I CB -0.209 37.789 38.000 -0.003 0.000 1.051 18 I HN 0.344 8.370 8.210 -0.003 0.182 0.413 19 M N -2.212 117.387 119.600 -0.002 0.000 2.108 19 M HA -0.490 3.989 4.480 -0.002 0.000 0.261 19 M C 2.265 178.564 176.300 -0.002 0.000 1.066 19 M CA 4.516 59.815 55.300 -0.002 0.000 1.107 19 M CB -0.515 32.084 32.600 -0.002 0.000 1.356 19 M HN 0.465 8.644 8.290 -0.002 0.110 0.406 20 R N -0.938 119.562 120.500 -0.002 0.000 2.081 20 R HA -0.255 4.084 4.340 -0.001 0.000 0.235 20 R C 2.815 179.114 176.300 -0.001 0.000 1.131 20 R CA 3.106 59.205 56.100 -0.001 0.000 0.960 20 R CB -0.353 29.946 30.300 -0.001 0.000 0.856 20 R HN -0.535 7.637 8.270 -0.002 0.098 0.436 21 L N 0.207 121.429 121.223 -0.001 0.000 2.093 21 L HA -0.259 4.081 4.340 -0.001 0.000 0.208 21 L C 1.089 177.958 176.870 -0.001 0.000 1.085 21 L CA 2.927 57.766 54.840 -0.001 0.000 0.755 21 L CB -0.289 41.769 42.059 -0.001 0.000 0.904 21 L HN -0.182 7.961 8.230 -0.002 0.086 0.435 22 L N -3.563 117.659 121.223 -0.001 0.000 2.005 22 L HA -0.350 3.989 4.340 -0.001 0.000 0.207 22 L C 2.353 179.222 176.870 -0.001 0.000 1.072 22 L CA 2.861 57.700 54.840 -0.001 0.000 0.744 22 L CB -0.125 41.933 42.059 -0.002 0.000 0.895 22 L HN 0.230 8.274 8.230 -0.002 0.184 0.433 23 T N -5.823 108.731 114.554 -0.001 0.000 2.821 23 T HA -0.236 4.114 4.350 -0.001 0.000 0.267 23 T C 0.763 175.463 174.700 -0.001 0.000 1.046 23 T CA 0.995 63.094 62.100 -0.001 0.000 1.139 23 T CB 0.603 69.470 68.868 -0.001 0.000 0.871 23 T HN -0.092 8.148 8.240 -0.001 0.000 0.454 24 R N -1.976 118.523 120.500 -0.001 0.000 3.332 24 R HA -0.373 4.018 4.340 -0.001 -0.052 0.263 24 R C -0.712 175.587 176.300 -0.001 0.000 1.053 24 R CA 0.459 56.559 56.100 -0.001 0.000 0.705 24 R CB -2.818 27.482 30.300 -0.001 0.000 1.166 24 R HN 0.057 8.217 8.270 -0.001 0.109 0.427 25 L N 0.000 121.223 121.223 -0.001 0.000 0.000 25 L HA 0.000 4.340 4.340 -0.001 0.000 0.000 25 L CA 0.000 54.840 54.840 -0.001 0.000 0.000 25 L CB 0.000 42.059 42.059 -0.001 0.000 0.000 25 L HN 0.000 8.229 8.230 -0.001 0.000 0.000