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 2r2v_1_D DATA FIRST_RESID 2 DATA SEQUENCE KLKQVADKLE EVASKLYHNA NELARVAKLL GER 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.601 176.600 0.002 0.000 0.988 2 K CA 0.000 56.288 56.287 0.002 0.000 0.838 2 K CB 0.000 32.501 32.500 0.002 0.000 1.064 3 L N 2.244 123.468 121.223 0.002 0.000 2.291 3 L HA 0.004 4.344 4.340 0.001 0.000 0.214 3 L C 2.247 179.119 176.870 0.004 0.000 1.120 3 L CA 1.630 56.472 54.840 0.003 0.000 0.799 3 L CB -0.648 41.413 42.059 0.003 0.000 0.925 3 L HN 0.647 nan 8.230 nan 0.000 0.446 4 K N 0.037 120.439 120.400 0.004 0.000 2.026 4 K HA -0.244 4.076 4.320 0.001 0.000 0.208 4 K C 2.069 178.672 176.600 0.004 0.000 1.048 4 K CA 1.738 58.028 56.287 0.004 0.000 0.929 4 K CB 0.091 32.593 32.500 0.004 0.000 0.713 4 K HN 0.555 nan 8.250 nan 0.000 0.439 5 Q N -0.103 119.699 119.800 0.003 0.000 2.124 5 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 5 Q C 1.802 177.804 176.000 0.004 0.000 0.977 5 Q CA 1.687 57.492 55.803 0.003 0.000 0.850 5 Q CB -0.334 28.405 28.738 0.002 0.000 0.901 5 Q HN 0.046 nan 8.270 nan 0.000 0.429 6 V N 1.494 121.409 119.914 0.003 0.000 2.307 6 V HA -0.237 3.883 4.120 0.001 0.000 0.245 6 V C 2.600 178.697 176.094 0.005 0.000 1.045 6 V CA 1.705 64.006 62.300 0.003 0.000 1.024 6 V CB -1.157 30.667 31.823 0.002 0.000 0.651 6 V HN 0.591 nan 8.190 nan 0.000 0.449 7 A N 0.120 122.943 122.820 0.006 0.000 1.883 7 A HA -0.290 4.030 4.320 0.001 0.000 0.217 7 A C 1.971 179.562 177.584 0.011 0.000 1.186 7 A CA 2.246 54.289 52.037 0.009 0.000 0.624 7 A CB -0.721 18.284 19.000 0.009 0.000 0.822 7 A HN 0.546 nan 8.150 nan 0.000 0.444 8 D N -0.617 119.789 120.400 0.010 0.000 2.144 8 D HA -0.136 4.505 4.640 0.001 0.000 0.199 8 D C 1.923 178.229 176.300 0.011 0.000 0.984 8 D CA 1.687 55.693 54.000 0.011 0.000 0.834 8 D CB -0.194 40.611 40.800 0.008 0.000 0.955 8 D HN 0.437 nan 8.370 nan 0.000 0.465 9 K N 0.741 121.146 120.400 0.008 0.000 2.057 9 K HA -0.001 4.320 4.320 0.001 0.000 0.206 9 K C 2.081 178.685 176.600 0.007 0.000 1.050 9 K CA 0.704 56.995 56.287 0.006 0.000 0.935 9 K CB -0.426 32.076 32.500 0.003 0.000 0.715 9 K HN 0.120 nan 8.250 nan 0.000 0.439 10 L N 0.320 121.548 121.223 0.007 0.000 2.093 10 L HA -0.127 4.213 4.340 0.001 0.000 0.208 10 L C 2.351 179.230 176.870 0.014 0.000 1.085 10 L CA 1.445 56.288 54.840 0.005 0.000 0.755 10 L CB -0.440 41.622 42.059 0.005 0.000 0.904 10 L HN 0.279 nan 8.230 nan 0.000 0.435 11 E N 0.409 120.624 120.200 0.025 0.000 2.077 11 E HA -0.257 4.093 4.350 0.001 0.000 0.193 11 E C 2.126 178.756 176.600 0.050 0.000 0.989 11 E CA 1.170 57.597 56.400 0.045 0.000 0.800 11 E CB -0.001 29.724 29.700 0.041 0.000 0.746 11 E HN 0.275 nan 8.360 nan 0.000 0.452 12 E N -0.049 120.170 120.200 0.031 0.000 2.072 12 E HA -0.126 4.224 4.350 0.001 0.000 0.191 12 E C 2.023 178.637 176.600 0.024 0.000 0.985 12 E CA 1.246 57.663 56.400 0.028 0.000 0.801 12 E CB 0.053 29.762 29.700 0.014 0.000 0.750 12 E HN 0.232 nan 8.360 nan 0.000 0.452 13 V N 1.550 121.470 119.914 0.010 0.000 2.358 13 V HA -0.229 3.892 4.120 0.001 0.000 0.246 13 V C 2.665 178.744 176.094 -0.024 0.000 1.047 13 V CA 1.616 63.913 62.300 -0.006 0.000 1.035 13 V CB -0.958 30.857 31.823 -0.014 0.000 0.658 13 V HN 0.346 nan 8.190 nan 0.000 0.452 14 A N -0.415 122.388 122.820 -0.028 0.000 1.892 14 A HA -0.277 4.043 4.320 0.001 0.000 0.218 14 A C 2.522 180.094 177.584 -0.020 0.000 1.188 14 A CA 2.510 54.491 52.037 -0.093 0.000 0.631 14 A CB -0.882 18.109 19.000 -0.016 0.000 0.822 14 A HN 0.478 nan 8.150 nan 0.000 0.447 15 S N -0.614 115.171 115.700 0.143 0.000 2.370 15 S HA -0.168 4.303 4.470 0.001 0.000 0.226 15 S C 1.997 176.696 174.600 0.166 0.000 1.033 15 S CA 1.668 60.005 58.200 0.229 0.000 1.011 15 S CB -0.257 63.022 63.200 0.132 0.000 0.852 15 S HN 0.626 nan 8.310 nan 0.000 0.457 16 K N 0.688 121.136 120.400 0.079 0.000 2.063 16 K HA -0.054 4.267 4.320 0.001 0.000 0.208 16 K C 2.014 178.658 176.600 0.073 0.000 1.048 16 K CA 1.063 57.394 56.287 0.073 0.000 0.928 16 K CB -0.352 32.166 32.500 0.030 0.000 0.713 16 K HN 0.345 nan 8.250 nan 0.000 0.442 17 L N -0.442 120.773 121.223 -0.013 0.000 2.027 17 L HA -0.178 4.162 4.340 0.001 0.000 0.206 17 L C 2.308 179.142 176.870 -0.059 0.000 1.074 17 L CA 1.390 56.180 54.840 -0.082 0.000 0.745 17 L CB -0.640 41.300 42.059 -0.198 0.000 0.898 17 L HN 0.188 nan 8.230 nan 0.000 0.433 18 Y N -0.846 119.482 120.300 0.048 0.000 2.165 18 Y HA -0.349 4.201 4.550 -0.001 0.000 0.286 18 Y C 2.847 178.779 175.900 0.054 0.000 1.155 18 Y CA 1.721 59.848 58.100 0.044 0.000 1.164 18 Y CB -0.380 38.109 38.460 0.048 0.000 0.978 18 Y HN 0.218 nan 8.280 nan 0.000 0.513 19 H N -0.010 119.153 119.070 0.155 0.000 2.326 19 H HA -0.116 4.441 4.556 0.001 0.000 0.301 19 H C 1.771 177.132 175.328 0.055 0.000 1.081 19 H CA 2.090 58.191 56.048 0.089 0.000 1.334 19 H CB -0.329 29.472 29.762 0.064 0.000 1.385 19 H HN 0.326 nan 8.280 nan 0.000 0.504 20 N N -0.359 118.385 118.700 0.074 0.000 2.104 20 N HA -0.178 4.563 4.740 0.001 0.000 0.190 20 N C 2.028 177.519 175.510 -0.031 0.000 1.024 20 N CA 0.738 53.793 53.050 0.008 0.000 0.853 20 N CB -0.144 38.360 38.487 0.028 0.000 1.008 20 N HN 0.425 nan 8.380 nan 0.000 0.424 21 A N 1.476 124.291 122.820 -0.009 0.000 1.892 21 A HA -0.250 4.071 4.320 0.001 0.000 0.218 21 A C 2.023 179.591 177.584 -0.026 0.000 1.188 21 A CA 1.949 53.983 52.037 -0.006 0.000 0.631 21 A CB -0.842 18.175 19.000 0.027 0.000 0.822 21 A HN 0.339 nan 8.150 nan 0.000 0.447 22 N N -0.356 118.313 118.700 -0.051 0.000 2.188 22 N HA -0.139 4.602 4.740 0.001 0.000 0.184 22 N C 1.650 177.087 175.510 -0.121 0.000 1.018 22 N CA 1.779 54.779 53.050 -0.083 0.000 0.858 22 N CB -0.284 38.137 38.487 -0.110 0.000 0.989 22 N HN 0.631 nan 8.380 nan 0.000 0.426 23 E N -0.047 120.043 120.200 -0.183 0.000 2.077 23 E HA -0.158 4.192 4.350 0.001 0.000 0.193 23 E C 1.944 178.504 176.600 -0.067 0.000 0.989 23 E CA 0.993 57.310 56.400 -0.140 0.000 0.800 23 E CB -0.149 29.468 29.700 -0.137 0.000 0.746 23 E HN 0.418 nan 8.360 nan 0.000 0.452 24 L N 0.451 121.644 121.223 -0.050 0.000 2.093 24 L HA -0.163 4.178 4.340 0.001 0.000 0.208 24 L C 2.597 179.453 176.870 -0.024 0.000 1.085 24 L CA 0.878 55.701 54.840 -0.028 0.000 0.755 24 L CB -0.476 41.571 42.059 -0.020 0.000 0.904 24 L HN 0.152 nan 8.230 nan 0.000 0.435 25 A N 0.205 123.008 122.820 -0.027 0.000 1.902 25 A HA -0.206 4.115 4.320 0.001 0.000 0.217 25 A C 2.382 179.953 177.584 -0.021 0.000 1.181 25 A CA 1.439 53.464 52.037 -0.020 0.000 0.623 25 A CB -0.438 18.551 19.000 -0.017 0.000 0.818 25 A HN 0.321 nan 8.150 nan 0.000 0.443 26 R N -0.748 119.734 120.500 -0.030 0.000 2.073 26 R HA -0.081 4.259 4.340 0.001 0.000 0.234 26 R C 2.032 178.321 176.300 -0.018 0.000 1.134 26 R CA 1.493 57.578 56.100 -0.026 0.000 0.952 26 R CB -0.600 29.679 30.300 -0.036 0.000 0.850 26 R HN 0.391 nan 8.270 nan 0.000 0.433 27 V N 1.096 120.999 119.914 -0.019 0.000 2.407 27 V HA -0.225 3.896 4.120 0.001 0.000 0.248 27 V C 2.453 178.541 176.094 -0.009 0.000 1.055 27 V CA 1.887 64.179 62.300 -0.012 0.000 1.049 27 V CB -0.683 31.133 31.823 -0.011 0.000 0.662 27 V HN 0.405 nan 8.190 nan 0.000 0.455 28 A N 0.029 122.843 122.820 -0.010 0.000 1.940 28 A HA -0.281 4.040 4.320 0.001 0.000 0.219 28 A C 2.234 179.814 177.584 -0.006 0.000 1.176 28 A CA 2.345 54.377 52.037 -0.008 0.000 0.631 28 A CB -0.466 18.529 19.000 -0.008 0.000 0.814 28 A HN 0.480 nan 8.150 nan 0.000 0.446 29 K N -0.068 120.327 120.400 -0.008 0.000 2.025 29 K HA 0.013 4.334 4.320 0.001 0.000 0.207 29 K C 1.802 178.399 176.600 -0.005 0.000 1.049 29 K CA 1.268 57.551 56.287 -0.006 0.000 0.933 29 K CB -0.521 31.974 32.500 -0.007 0.000 0.714 29 K HN 0.453 nan 8.250 nan 0.000 0.438 30 L N 0.302 121.522 121.223 -0.005 0.000 1.990 30 L HA -0.240 4.100 4.340 0.001 0.000 0.213 30 L C 2.349 179.217 176.870 -0.003 0.000 1.072 30 L CA 1.518 56.355 54.840 -0.004 0.000 0.755 30 L CB -0.502 41.555 42.059 -0.004 0.000 0.889 30 L HN 0.232 nan 8.230 nan 0.000 0.432 31 L N -0.681 120.541 121.223 -0.003 0.000 2.079 31 L HA -0.173 4.167 4.340 0.001 0.000 0.210 31 L C 2.623 179.492 176.870 -0.002 0.000 1.081 31 L CA 1.342 56.181 54.840 -0.003 0.000 0.752 31 L CB -1.150 40.907 42.059 -0.003 0.000 0.896 31 L HN 0.371 nan 8.230 nan 0.000 0.433 32 G N -0.489 108.309 108.800 -0.003 0.000 2.432 32 G HA2 -0.227 3.733 3.960 0.001 0.000 0.219 32 G HA3 -0.227 3.733 3.960 0.001 0.000 0.219 32 G C 1.324 176.223 174.900 -0.002 0.000 1.135 32 G CA 0.510 45.609 45.100 -0.002 0.000 0.767 32 G HN 0.438 nan 8.290 nan 0.000 0.550 33 E N -0.757 119.442 120.200 -0.002 0.000 2.476 33 E HA 0.204 4.555 4.350 0.001 0.000 0.196 33 E C 1.216 177.816 176.600 -0.001 0.000 1.029 33 E CA -0.586 55.813 56.400 -0.001 0.000 0.896 33 E CB 0.507 30.206 29.700 -0.002 0.000 1.012 33 E HN 0.260 nan 8.360 nan 0.000 0.475 34 R N 0.000 120.499 120.500 -0.001 0.000 2.786 34 R HA 0.000 4.340 4.340 0.001 0.000 0.208 34 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 34 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535