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 3ofz_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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N 1.660 122.074 120.400 0.023 0.000 2.414 2 K HA 0.361 4.681 4.320 0.000 0.000 0.272 2 K C 0.747 177.356 176.600 0.015 0.000 0.993 2 K CA -0.134 56.164 56.287 0.018 0.000 0.964 2 K CB 1.256 33.767 32.500 0.019 0.000 0.925 2 K HN 0.634 nan 8.250 nan 0.000 0.487 3 V N -0.675 119.245 119.914 0.010 0.000 3.013 3 V HA 0.003 4.123 4.120 0.000 0.000 0.238 3 V C 0.470 176.568 176.094 0.007 0.000 1.161 3 V CA -0.269 62.036 62.300 0.009 0.000 1.170 3 V CB -0.809 31.018 31.823 0.007 0.000 0.917 3 V HN 1.001 nan 8.190 nan 0.000 0.478 4 R N 1.057 121.560 120.500 0.005 0.000 2.800 4 R HA -0.258 4.082 4.340 0.000 0.000 0.253 4 R C 1.043 177.346 176.300 0.004 0.000 0.930 4 R CA 0.845 56.948 56.100 0.004 0.000 0.875 4 R CB -1.151 29.151 30.300 0.003 0.000 0.923 4 R HN 0.607 nan 8.270 nan 0.000 0.352 5 A N 1.744 124.565 122.820 0.002 0.000 1.872 5 A HA -0.038 4.282 4.320 0.000 0.000 0.214 5 A C 1.137 178.723 177.584 0.003 0.000 1.187 5 A CA 1.390 53.429 52.037 0.002 0.000 0.614 5 A CB -0.315 18.686 19.000 0.001 0.000 0.826 5 A HN 0.988 nan 8.150 nan 0.000 0.442 6 S N -1.016 114.685 115.700 0.002 0.000 2.585 6 S HA 0.459 4.929 4.470 0.000 0.000 0.277 6 S C 0.764 175.367 174.600 0.005 0.000 1.241 6 S CA -0.109 58.093 58.200 0.003 0.000 1.041 6 S CB 1.707 64.908 63.200 0.001 0.000 0.987 6 S HN 1.016 nan 8.310 nan 0.000 0.512 7 V N -0.607 119.312 119.914 0.008 0.000 2.948 7 V HA 0.486 4.606 4.120 0.000 0.000 0.234 7 V C 0.049 176.154 176.094 0.017 0.000 1.205 7 V CA -0.124 62.184 62.300 0.013 0.000 1.234 7 V CB -1.927 29.905 31.823 0.015 0.000 1.020 7 V HN 1.036 nan 8.190 nan 0.000 0.491 8 K N 0.882 121.291 120.400 0.016 0.000 2.598 8 K HA -0.157 4.163 4.320 0.000 0.000 0.593 8 K C -0.803 175.817 176.600 0.033 0.000 2.574 8 K CA 0.959 57.258 56.287 0.019 0.000 1.992 8 K CB -0.504 32.003 32.500 0.012 0.000 2.737 8 K HN 0.648 nan 8.250 nan 0.000 0.172 9 K N 1.529 121.950 120.400 0.035 0.000 2.090 9 K HA 0.472 4.792 4.320 0.000 0.000 0.250 9 K C 0.763 177.406 176.600 0.072 0.000 1.004 9 K CA -0.515 55.805 56.287 0.056 0.000 0.919 9 K CB 0.395 32.920 32.500 0.041 0.000 1.045 9 K HN 0.526 nan 8.250 nan 0.000 0.471 10 L N -1.311 119.996 121.223 0.139 0.000 2.953 10 L HA 0.279 4.619 4.340 0.000 0.000 0.258 10 L C 0.347 177.316 176.870 0.165 0.000 1.100 10 L CA -0.387 54.536 54.840 0.138 0.000 0.971 10 L CB 0.457 42.577 42.059 0.102 0.000 1.474 10 L HN 0.765 nan 8.230 nan 0.000 0.540 11 c N -0.533 118.184 118.600 0.195 0.000 2.822 11 c HA 0.513 5.083 4.570 0.000 0.000 0.341 11 c C 1.749 175.871 174.090 0.054 0.000 1.301 11 c CA -0.726 55.675 56.329 0.119 0.000 1.706 11 c CB 1.821 44.385 42.510 0.091 0.000 2.178 11 c HN 0.552 nan 8.230 nan 0.000 0.481 12 R N 0.876 121.396 120.500 0.032 0.000 2.307 12 R HA 0.094 4.434 4.340 0.000 0.000 0.199 12 R C 0.842 177.145 176.300 0.004 0.000 1.000 12 R CA 1.473 57.583 56.100 0.017 0.000 1.023 12 R CB -0.651 29.657 30.300 0.013 0.000 0.908 12 R HN 0.782 nan 8.270 nan 0.000 0.473 13 N N 0.132 118.828 118.700 -0.007 0.000 2.299 13 N HA 0.053 4.793 4.740 0.000 0.000 0.187 13 N C -0.129 175.362 175.510 -0.031 0.000 1.099 13 N CA -0.028 53.007 53.050 -0.025 0.000 0.867 13 N CB 0.273 38.735 38.487 -0.042 0.000 0.974 13 N HN 0.092 nan 8.380 nan 0.000 0.477 14 C N 1.510 120.797 119.300 -0.021 0.000 2.702 14 C HA 0.065 4.525 4.460 0.000 0.000 0.411 14 C C 1.484 176.472 174.990 -0.003 0.000 1.286 14 C CA 0.246 59.258 59.018 -0.011 0.000 1.979 14 C CB 0.091 27.847 27.740 0.028 0.000 2.728 14 C HN 0.366 nan 8.230 nan 0.000 0.652 15 K N 1.292 121.691 120.400 -0.003 0.000 2.788 15 K HA 0.197 4.517 4.320 0.000 0.000 0.190 15 K C -0.405 176.196 176.600 0.002 0.000 1.143 15 K CA -0.220 56.066 56.287 -0.002 0.000 1.099 15 K CB 0.194 32.689 32.500 -0.007 0.000 0.767 15 K HN 0.630 nan 8.250 nan 0.000 0.466 16 I N 2.373 122.947 120.570 0.006 0.000 2.734 16 I HA -0.274 3.896 4.170 0.000 0.000 0.128 16 I C -0.276 175.844 176.117 0.004 0.000 0.883 16 I CA 1.293 62.597 61.300 0.007 0.000 2.784 16 I CB -1.017 36.988 38.000 0.008 0.000 0.554 16 I HN -0.137 nan 8.210 nan 0.000 0.352 17 V N 6.756 126.673 119.914 0.004 0.000 2.686 17 V HA 0.352 4.472 4.120 0.000 0.000 0.306 17 V C 0.223 176.319 176.094 0.003 0.000 1.065 17 V CA -1.070 61.231 62.300 0.002 0.000 0.894 17 V CB 2.312 34.135 31.823 0.000 0.000 1.004 17 V HN 0.664 nan 8.190 nan 0.000 0.424 18 K N 4.548 124.949 120.400 0.002 0.000 2.263 18 K HA 0.487 4.807 4.320 0.000 0.000 0.282 18 K C -0.410 176.191 176.600 0.001 0.000 1.089 18 K CA -0.467 55.821 56.287 0.002 0.000 0.907 18 K CB 0.502 33.003 32.500 0.002 0.000 1.148 18 K HN 0.662 nan 8.250 nan 0.000 0.470 19 R N 3.800 124.301 120.500 0.001 0.000 2.460 19 R HA 0.161 4.501 4.340 0.000 0.000 0.303 19 R C -0.280 176.020 176.300 0.001 0.000 0.968 19 R CA -0.600 55.500 56.100 0.001 0.000 0.889 19 R CB 1.113 31.413 30.300 0.001 0.000 1.123 19 R HN 0.812 nan 8.270 nan 0.000 0.455 20 D N 1.109 121.509 120.400 0.001 0.000 3.996 20 D HA -0.241 4.399 4.640 0.000 0.000 0.140 20 D C 0.774 177.074 176.300 0.001 0.000 0.829 20 D CA 2.316 56.316 54.000 0.001 0.000 1.111 20 D CB -0.981 39.819 40.800 0.001 0.000 0.516 20 D HN 0.785 nan 8.370 nan 0.000 0.517 21 G N -0.689 108.112 108.800 0.001 0.000 4.100 21 G HA2 0.497 4.457 3.960 0.000 0.000 0.294 21 G HA3 0.497 4.457 3.960 0.000 0.000 0.294 21 G C -0.792 174.110 174.900 0.002 0.000 1.040 21 G CA 0.106 45.207 45.100 0.002 0.000 0.829 21 G HN 0.319 nan 8.290 nan 0.000 0.505 22 V N 1.335 121.250 119.914 0.002 0.000 2.588 22 V HA 0.431 4.551 4.120 0.000 0.000 0.304 22 V C -0.331 175.765 176.094 0.003 0.000 1.042 22 V CA -0.831 61.470 62.300 0.003 0.000 0.877 22 V CB 2.157 33.982 31.823 0.003 0.000 0.996 22 V HN 0.207 nan 8.190 nan 0.000 0.425 23 I N 5.330 125.903 120.570 0.004 0.000 2.441 23 I HA 0.440 4.610 4.170 0.000 0.000 0.287 23 I C 0.473 176.594 176.117 0.006 0.000 1.049 23 I CA 0.180 61.483 61.300 0.005 0.000 1.381 23 I CB 0.808 38.811 38.000 0.005 0.000 1.409 23 I HN 0.623 nan 8.210 nan 0.000 0.523 24 R N 3.841 124.345 120.500 0.007 0.000 2.987 24 R HA 0.827 5.167 4.340 0.000 0.000 0.248 24 R C -1.636 174.670 176.300 0.010 0.000 1.264 24 R CA -0.877 55.228 56.100 0.008 0.000 1.026 24 R CB 2.089 32.393 30.300 0.006 0.000 1.286 24 R HN 0.253 nan 8.270 nan 0.000 0.483 25 V N 2.346 122.267 119.914 0.012 0.000 2.567 25 V HA 0.386 4.506 4.120 0.000 0.000 0.298 25 V C -1.177 174.919 176.094 0.005 0.000 1.047 25 V CA -0.752 61.556 62.300 0.014 0.000 0.880 25 V CB 1.774 33.615 31.823 0.031 0.000 1.009 25 V HN 0.462 nan 8.190 nan 0.000 0.429 26 I N 3.473 124.040 120.570 -0.006 0.000 2.377 26 I HA 0.466 4.636 4.170 0.000 0.000 0.293 26 I C 0.021 176.114 176.117 -0.041 0.000 0.987 26 I CA -0.755 60.532 61.300 -0.021 0.000 1.185 26 I CB 1.302 39.291 38.000 -0.018 0.000 1.341 26 I HN 0.628 nan 8.210 nan 0.000 0.455 27 c N 5.210 123.765 118.600 -0.075 0.000 2.319 27 c HA 0.393 4.963 4.570 0.000 0.000 0.323 27 c C 1.777 175.803 174.090 -0.107 0.000 1.277 27 c CA -0.176 56.079 56.329 -0.124 0.000 1.517 27 c CB 0.609 42.954 42.510 -0.275 0.000 2.206 27 c HN 1.008 nan 8.230 nan 0.000 0.486 28 S N 4.498 120.151 115.700 -0.079 0.000 2.368 28 S HA -0.073 4.397 4.470 0.000 0.000 0.224 28 S C 1.869 176.425 174.600 -0.073 0.000 1.029 28 S CA 1.173 59.337 58.200 -0.060 0.000 0.988 28 S CB -0.436 62.740 63.200 -0.041 0.000 0.838 28 S HN 1.039 nan 8.310 nan 0.000 0.462 29 A N 2.170 124.935 122.820 -0.091 0.000 1.830 29 A HA 0.071 4.391 4.320 0.000 0.000 0.214 29 A C 1.217 178.735 177.584 -0.110 0.000 1.218 29 A CA 1.490 53.474 52.037 -0.088 0.000 0.628 29 A CB -0.790 18.160 19.000 -0.084 0.000 0.860 29 A HN 0.520 nan 8.150 nan 0.000 0.454 30 E N -0.499 119.574 120.200 -0.211 0.000 2.113 30 E HA 0.454 4.804 4.350 0.000 0.000 0.273 30 E C -2.267 174.191 176.600 -0.238 0.000 0.924 30 E CA -2.557 53.731 56.400 -0.188 0.000 0.764 30 E CB 1.484 31.128 29.700 -0.095 0.000 1.104 30 E HN 0.065 nan 8.360 nan 0.000 0.406 31 P HA -0.143 nan 4.420 nan 0.000 0.218 31 P C 0.475 177.788 177.300 0.022 0.000 1.148 31 P CA 1.225 64.301 63.100 -0.041 0.000 0.822 31 P CB 0.264 31.957 31.700 -0.011 0.000 0.784 32 K N -0.879 119.581 120.400 0.101 0.000 2.228 32 K HA -0.181 4.139 4.320 0.000 0.000 0.205 32 K C 0.951 177.709 176.600 0.263 0.000 1.045 32 K CA 1.226 57.620 56.287 0.179 0.000 0.931 32 K CB -0.608 32.005 32.500 0.188 0.000 0.727 32 K HN 0.502 nan 8.250 nan 0.000 0.458 33 H N 0.049 119.119 119.070 -0.000 0.000 2.605 33 H HA 0.234 4.790 4.556 -0.000 0.000 0.308 33 H C -0.219 175.109 175.328 -0.000 0.000 1.080 33 H CA -0.402 55.646 56.048 -0.000 0.000 1.119 33 H CB -0.787 28.975 29.762 -0.000 0.000 1.479 33 H HN -0.007 nan 8.280 nan 0.000 0.537 34 K N 1.734 122.173 120.400 0.065 0.000 2.350 34 K HA 0.155 4.475 4.320 0.000 0.000 0.279 34 K C -0.449 176.177 176.600 0.044 0.000 1.027 34 K CA -0.090 56.217 56.287 0.032 0.000 0.969 34 K CB 0.724 33.231 32.500 0.012 0.000 0.954 34 K HN 0.356 nan 8.250 nan 0.000 0.474 35 Q N 2.525 122.345 119.800 0.033 0.000 2.456 35 Q HA 0.433 4.773 4.340 0.000 0.000 0.284 35 Q C -0.999 175.012 176.000 0.018 0.000 1.061 35 Q CA -1.100 54.720 55.803 0.029 0.000 0.799 35 Q CB 2.681 31.440 28.738 0.035 0.000 1.445 35 Q HN 0.557 nan 8.270 nan 0.000 0.411 36 R N 0.225 120.734 120.500 0.015 0.000 3.080 36 R HA 0.230 4.570 4.340 0.000 0.000 0.248 36 R C -1.089 175.217 176.300 0.009 0.000 1.324 36 R CA -0.516 55.590 56.100 0.010 0.000 1.036 36 R CB 1.395 31.700 30.300 0.008 0.000 1.360 36 R HN 0.784 nan 8.270 nan 0.000 0.479 37 Q N 0.275 120.079 119.800 0.007 0.000 2.417 37 Q HA -0.169 4.171 4.340 0.000 0.000 0.368 37 Q C -0.965 175.038 176.000 0.006 0.000 1.359 37 Q CA 0.814 56.620 55.803 0.006 0.000 1.122 37 Q CB -1.277 27.464 28.738 0.005 0.000 1.295 37 Q HN 0.708 nan 8.270 nan 0.000 0.337 38 G N 0.000 108.804 108.800 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