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 3ofc_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL cRNCKIVKRD GVIRVIcSAE PKHKQRQG 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 0.482 120.876 120.400 -0.010 0.000 2.107 2 K HA 0.629 4.949 4.320 -0.000 0.000 0.251 2 K C 0.469 177.068 176.600 -0.002 0.000 1.012 2 K CA -0.562 55.720 56.287 -0.009 0.000 0.920 2 K CB 1.475 33.968 32.500 -0.012 0.000 1.033 2 K HN 0.648 nan 8.250 nan 0.000 0.478 3 V N -2.417 117.496 119.914 -0.002 0.000 3.103 3 V HA 0.055 4.175 4.120 -0.000 0.000 0.229 3 V C 0.318 176.413 176.094 0.002 0.000 1.304 3 V CA -0.339 61.961 62.300 0.001 0.000 1.298 3 V CB -0.681 31.142 31.823 0.000 0.000 1.093 3 V HN 0.988 nan 8.190 nan 0.000 0.489 4 R N 1.180 121.681 120.500 0.001 0.000 3.348 4 R HA -0.248 4.092 4.340 -0.000 0.000 0.158 4 R C 1.007 177.309 176.300 0.003 0.000 0.857 4 R CA 0.873 56.974 56.100 0.002 0.000 0.759 4 R CB -1.098 29.203 30.300 0.002 0.000 1.107 4 R HN 0.837 nan 8.270 nan 0.000 0.271 5 A N 2.138 124.960 122.820 0.003 0.000 1.969 5 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 5 A C 1.172 178.759 177.584 0.005 0.000 1.169 5 A CA 1.432 53.471 52.037 0.003 0.000 0.635 5 A CB -0.239 18.763 19.000 0.003 0.000 0.810 5 A HN 1.003 nan 8.150 nan 0.000 0.445 6 S N -1.468 114.235 115.700 0.006 0.000 2.654 6 S HA 0.527 4.997 4.470 -0.000 0.000 0.283 6 S C 0.694 175.300 174.600 0.010 0.000 1.180 6 S CA -0.076 58.128 58.200 0.007 0.000 1.021 6 S CB 1.816 65.021 63.200 0.007 0.000 1.018 6 S HN 0.949 nan 8.310 nan 0.000 0.532 7 V N -1.192 118.730 119.914 0.012 0.000 3.278 7 V HA 0.544 4.664 4.120 -0.000 0.000 0.215 7 V C -0.161 175.947 176.094 0.022 0.000 1.287 7 V CA -0.204 62.106 62.300 0.017 0.000 1.302 7 V CB -1.970 29.862 31.823 0.016 0.000 1.228 7 V HN 1.034 nan 8.190 nan 0.000 0.523 8 K N 0.872 121.283 120.400 0.018 0.000 6.951 8 K HA -0.121 4.199 4.320 -0.000 0.000 0.575 8 K C -0.943 175.671 176.600 0.024 0.000 2.580 8 K CA 0.732 57.031 56.287 0.019 0.000 2.030 8 K CB -0.441 32.072 32.500 0.021 0.000 2.303 8 K HN 0.679 nan 8.250 nan 0.000 0.183 9 K N 2.090 122.498 120.400 0.013 0.000 2.126 9 K HA 0.439 4.759 4.320 -0.000 0.000 0.257 9 K C 0.790 177.393 176.600 0.005 0.000 1.007 9 K CA -0.450 55.839 56.287 0.003 0.000 0.928 9 K CB 0.397 32.888 32.500 -0.015 0.000 1.013 9 K HN 0.503 nan 8.250 nan 0.000 0.473 10 L N -1.023 120.184 121.223 -0.026 0.000 2.678 10 L HA 0.249 4.589 4.340 -0.000 0.000 0.211 10 L C 0.582 177.361 176.870 -0.151 0.000 1.043 10 L CA -0.348 54.476 54.840 -0.027 0.000 0.881 10 L CB 0.204 42.362 42.059 0.165 0.000 1.361 10 L HN 0.756 nan 8.230 nan 0.000 0.484 11 c N 0.365 118.775 118.600 -0.317 0.000 2.335 11 c HA 0.431 5.001 4.570 -0.000 0.000 0.363 11 c C 1.942 175.947 174.090 -0.142 0.000 1.198 11 c CA -0.656 55.516 56.329 -0.262 0.000 2.279 11 c CB 1.616 43.896 42.510 -0.383 0.000 2.334 11 c HN 0.601 nan 8.230 nan 0.000 0.559 12 R N 1.261 121.703 120.500 -0.097 0.000 2.285 12 R HA 0.007 4.347 4.340 -0.000 0.000 0.213 12 R C 0.937 177.202 176.300 -0.058 0.000 1.068 12 R CA 1.753 57.816 56.100 -0.061 0.000 1.004 12 R CB -0.735 29.539 30.300 -0.043 0.000 0.873 12 R HN 0.820 nan 8.270 nan 0.000 0.467 13 N N -0.029 118.626 118.700 -0.075 0.000 2.299 13 N HA 0.047 4.787 4.740 -0.000 0.000 0.187 13 N C -0.179 175.299 175.510 -0.053 0.000 1.099 13 N CA -0.110 52.906 53.050 -0.056 0.000 0.867 13 N CB 0.255 38.712 38.487 -0.051 0.000 0.974 13 N HN 0.082 nan 8.380 nan 0.000 0.477 14 C N 1.468 120.724 119.300 -0.074 0.000 2.702 14 C HA 0.046 4.506 4.460 -0.000 0.000 0.411 14 C C 1.678 176.653 174.990 -0.025 0.000 1.286 14 C CA 0.428 59.417 59.018 -0.048 0.000 1.979 14 C CB 0.291 27.997 27.740 -0.056 0.000 2.728 14 C HN 0.409 nan 8.230 nan 0.000 0.652 15 K N 1.209 121.602 120.400 -0.011 0.000 2.554 15 K HA 0.248 4.568 4.320 -0.000 0.000 0.211 15 K C -0.248 176.351 176.600 -0.001 0.000 1.226 15 K CA -0.086 56.197 56.287 -0.007 0.000 1.025 15 K CB 0.250 32.747 32.500 -0.005 0.000 1.021 15 K HN 0.676 nan 8.250 nan 0.000 0.600 16 I N 2.409 122.980 120.570 0.002 0.000 6.282 16 I HA -0.251 3.919 4.170 -0.000 0.000 0.126 16 I C -0.864 175.255 176.117 0.004 0.000 1.399 16 I CA 0.881 62.184 61.300 0.004 0.000 2.516 16 I CB -1.070 36.931 38.000 0.003 0.000 2.632 16 I HN -0.190 nan 8.210 nan 0.000 0.293 17 V N 6.787 126.704 119.914 0.005 0.000 2.623 17 V HA 0.308 4.428 4.120 -0.000 0.000 0.304 17 V C 0.340 176.437 176.094 0.004 0.000 1.054 17 V CA -0.998 61.305 62.300 0.004 0.000 0.882 17 V CB 2.165 33.991 31.823 0.004 0.000 1.002 17 V HN 0.621 nan 8.190 nan 0.000 0.424 18 K N 4.525 124.927 120.400 0.003 0.000 2.349 18 K HA 0.470 4.790 4.320 -0.000 0.000 0.289 18 K C -0.326 176.276 176.600 0.003 0.000 1.064 18 K CA -0.264 56.025 56.287 0.003 0.000 0.947 18 K CB 0.522 33.023 32.500 0.002 0.000 1.007 18 K HN 0.634 nan 8.250 nan 0.000 0.478 19 R N 3.655 124.157 120.500 0.003 0.000 2.670 19 R HA 0.156 4.496 4.340 -0.000 0.000 0.289 19 R C -0.331 175.970 176.300 0.003 0.000 0.965 19 R CA -0.730 55.371 56.100 0.003 0.000 0.899 19 R CB 1.354 31.656 30.300 0.003 0.000 1.173 19 R HN 0.821 nan 8.270 nan 0.000 0.456 20 D N 0.834 121.236 120.400 0.002 0.000 4.049 20 D HA -0.255 4.385 4.640 -0.000 0.000 0.154 20 D C 0.684 176.986 176.300 0.002 0.000 0.764 20 D CA 2.432 56.433 54.000 0.002 0.000 1.058 20 D CB -0.891 39.910 40.800 0.002 0.000 0.472 20 D HN 0.790 nan 8.370 nan 0.000 0.449 21 G N -0.763 108.038 108.800 0.002 0.000 4.543 21 G HA2 0.518 4.478 3.960 -0.000 0.000 0.286 21 G HA3 0.518 4.478 3.960 -0.000 0.000 0.286 21 G C -0.892 174.010 174.900 0.002 0.000 1.112 21 G CA 0.032 45.134 45.100 0.002 0.000 0.870 21 G HN 0.328 nan 8.290 nan 0.000 0.540 22 V N 1.123 121.038 119.914 0.003 0.000 2.686 22 V HA 0.416 4.536 4.120 -0.000 0.000 0.306 22 V C -0.334 175.762 176.094 0.004 0.000 1.065 22 V CA -0.829 61.472 62.300 0.003 0.000 0.894 22 V CB 2.263 34.088 31.823 0.003 0.000 1.004 22 V HN 0.246 nan 8.190 nan 0.000 0.424 23 I N 4.956 125.528 120.570 0.004 0.000 2.396 23 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 23 I C 0.569 176.690 176.117 0.007 0.000 1.056 23 I CA 0.185 61.489 61.300 0.005 0.000 1.365 23 I CB 0.583 38.586 38.000 0.005 0.000 1.407 23 I HN 0.595 nan 8.210 nan 0.000 0.509 24 R N 4.217 124.722 120.500 0.008 0.000 2.875 24 R HA 0.818 5.158 4.340 -0.000 0.000 0.251 24 R C -1.295 175.013 176.300 0.013 0.000 1.123 24 R CA -0.895 55.212 56.100 0.011 0.000 1.064 24 R CB 2.045 32.351 30.300 0.010 0.000 1.205 24 R HN 0.275 nan 8.270 nan 0.000 0.503 25 V N 2.076 122.001 119.914 0.018 0.000 2.709 25 V HA 0.458 4.578 4.120 -0.000 0.000 0.308 25 V C -1.176 174.934 176.094 0.027 0.000 1.062 25 V CA -0.691 61.623 62.300 0.023 0.000 0.901 25 V CB 2.132 33.975 31.823 0.033 0.000 1.003 25 V HN 0.478 nan 8.190 nan 0.000 0.425 26 I N 3.837 124.420 120.570 0.021 0.000 2.439 26 I HA 0.346 4.516 4.170 -0.000 0.000 0.283 26 I C -0.144 175.983 176.117 0.016 0.000 1.023 26 I CA -0.263 61.049 61.300 0.020 0.000 1.100 26 I CB 1.327 39.334 38.000 0.012 0.000 1.238 26 I HN 0.559 nan 8.210 nan 0.000 0.445 27 c N 4.380 122.999 118.600 0.031 0.000 2.365 27 c HA 0.420 4.990 4.570 -0.000 0.000 0.351 27 c C 1.837 175.936 174.090 0.015 0.000 1.240 27 c CA -0.080 56.257 56.329 0.013 0.000 2.062 27 c CB 1.126 43.651 42.510 0.026 0.000 2.387 27 c HN 0.934 nan 8.230 nan 0.000 0.537 28 S N 2.619 118.319 115.700 -0.000 0.000 2.503 28 S HA 0.090 4.560 4.470 -0.000 0.000 0.217 28 S C 1.321 175.925 174.600 0.007 0.000 0.999 28 S CA 0.640 58.842 58.200 0.004 0.000 0.914 28 S CB 0.027 63.226 63.200 -0.003 0.000 0.782 28 S HN 0.915 nan 8.310 nan 0.000 0.520 29 A N 1.207 124.028 122.820 0.001 0.000 1.887 29 A HA 0.412 4.732 4.320 -0.000 0.000 0.210 29 A C 0.913 178.522 177.584 0.042 0.000 1.221 29 A CA 0.661 52.701 52.037 0.005 0.000 0.635 29 A CB -0.083 18.901 19.000 -0.028 0.000 0.881 29 A HN 0.456 nan 8.150 nan 0.000 0.456 30 E N -0.934 119.319 120.200 0.089 0.000 2.316 30 E HA 0.443 4.793 4.350 -0.000 0.000 0.254 30 E C -2.450 174.274 176.600 0.208 0.000 0.902 30 E CA -2.230 54.285 56.400 0.191 0.000 0.801 30 E CB 1.688 31.601 29.700 0.356 0.000 1.270 30 E HN -0.022 nan 8.360 nan 0.000 0.414 31 P HA -0.207 nan 4.420 nan 0.000 0.217 31 P C 0.343 177.658 177.300 0.025 0.000 1.148 31 P CA 1.279 64.410 63.100 0.052 0.000 0.834 31 P CB 0.250 31.965 31.700 0.024 0.000 0.783 32 K N -1.770 118.613 120.400 -0.028 0.000 2.515 32 K HA -0.113 4.207 4.320 -0.000 0.000 0.196 32 K C 1.081 177.551 176.600 -0.217 0.000 1.038 32 K CA 0.911 57.106 56.287 -0.153 0.000 0.967 32 K CB -0.481 31.866 32.500 -0.256 0.000 0.780 32 K HN 0.438 nan 8.250 nan 0.000 0.483 33 H N -0.036 119.034 119.070 -0.000 0.000 2.622 33 H HA 0.097 4.653 4.556 -0.000 0.000 0.269 33 H C 0.109 175.437 175.328 -0.000 0.000 0.977 33 H CA -0.135 55.913 56.048 -0.000 0.000 1.179 33 H CB 0.434 30.196 29.762 -0.000 0.000 1.458 33 H HN -0.045 nan 8.280 nan 0.000 0.531 34 K N 1.933 122.386 120.400 0.088 0.000 2.489 34 K HA 0.012 4.332 4.320 -0.000 0.000 0.278 34 K C -0.502 176.118 176.600 0.033 0.000 1.000 34 K CA 0.377 56.694 56.287 0.051 0.000 1.012 34 K CB 0.428 32.947 32.500 0.031 0.000 0.903 34 K HN 0.299 nan 8.250 nan 0.000 0.485 35 Q N 2.430 122.248 119.800 0.029 0.000 2.565 35 Q HA 0.492 4.832 4.340 -0.000 0.000 0.294 35 Q C -0.987 175.022 176.000 0.014 0.000 1.005 35 Q CA -1.198 54.617 55.803 0.019 0.000 0.771 35 Q CB 2.399 31.152 28.738 0.024 0.000 1.486 35 Q HN 0.574 nan 8.270 nan 0.000 0.422 36 R N 0.006 120.512 120.500 0.010 0.000 2.929 36 R HA 0.210 4.550 4.340 -0.000 0.000 0.259 36 R C -1.261 175.043 176.300 0.006 0.000 1.141 36 R CA -0.486 55.619 56.100 0.008 0.000 0.991 36 R CB 1.486 31.789 30.300 0.006 0.000 1.287 36 R HN 0.790 nan 8.270 nan 0.000 0.450 37 Q N 0.048 119.851 119.800 0.005 0.000 2.443 37 Q HA -0.154 4.186 4.340 -0.000 0.000 0.337 37 Q C -0.832 175.171 176.000 0.005 0.000 1.401 37 Q CA 0.765 56.570 55.803 0.004 0.000 0.943 37 Q CB -1.356 27.384 28.738 0.003 0.000 1.177 37 Q HN 0.733 nan 8.270 nan 0.000 0.394 38 G N 0.000 108.803 108.800 0.006 0.000 0.000 38 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 38 G CA 0.000 45.104 45.100 0.006 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000