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_H DATA FIRST_RESID 3 DATA SEQUENCE LKQVADKLEE VASKLYHNAN ELARVAKLLG E 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.872 176.870 0.003 0.000 1.165 3 L CA 0.000 54.841 54.840 0.002 0.000 0.813 3 L CB 0.000 42.060 42.059 0.002 0.000 0.961 4 K N 0.251 120.653 120.400 0.003 0.000 2.147 4 K HA -0.174 4.143 4.320 -0.003 0.000 0.205 4 K C 1.882 178.484 176.600 0.004 0.000 1.049 4 K CA 2.140 58.429 56.287 0.004 0.000 0.936 4 K CB -0.070 32.432 32.500 0.004 0.000 0.722 4 K HN 0.493 nan 8.250 nan 0.000 0.446 5 Q N 0.059 119.861 119.800 0.003 0.000 2.119 5 Q HA -0.130 4.207 4.340 -0.003 0.000 0.201 5 Q C 1.813 177.815 176.000 0.003 0.000 0.972 5 Q CA 1.655 57.460 55.803 0.002 0.000 0.847 5 Q CB 0.072 28.811 28.738 0.002 0.000 0.903 5 Q HN 0.237 nan 8.270 nan 0.000 0.433 6 V N 1.324 121.240 119.914 0.002 0.000 2.261 6 V HA -0.290 3.828 4.120 -0.003 0.000 0.246 6 V C 2.518 178.614 176.094 0.003 0.000 1.047 6 V CA 1.960 64.261 62.300 0.002 0.000 1.015 6 V CB -1.228 30.596 31.823 0.001 0.000 0.642 6 V HN 0.517 nan 8.190 nan 0.000 0.446 7 A N -0.167 122.656 122.820 0.005 0.000 1.908 7 A HA -0.288 4.030 4.320 -0.003 0.000 0.218 7 A C 1.977 179.567 177.584 0.009 0.000 1.181 7 A CA 2.216 54.258 52.037 0.007 0.000 0.627 7 A CB -0.737 18.268 19.000 0.008 0.000 0.818 7 A HN 0.553 nan 8.150 nan 0.000 0.445 8 D N -0.730 119.675 120.400 0.008 0.000 2.144 8 D HA -0.124 4.514 4.640 -0.003 0.000 0.199 8 D C 1.925 178.231 176.300 0.009 0.000 0.984 8 D CA 1.472 55.477 54.000 0.009 0.000 0.834 8 D CB -0.175 40.629 40.800 0.007 0.000 0.955 8 D HN 0.542 nan 8.370 nan 0.000 0.465 9 K N -0.261 120.143 120.400 0.005 0.000 2.057 9 K HA -0.077 4.241 4.320 -0.003 0.000 0.206 9 K C 1.951 178.553 176.600 0.003 0.000 1.050 9 K CA 0.439 56.728 56.287 0.003 0.000 0.935 9 K CB -0.025 32.475 32.500 0.001 0.000 0.715 9 K HN -0.046 nan 8.250 nan 0.000 0.439 10 L N 1.650 122.874 121.223 0.003 0.000 2.046 10 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 10 L C 2.158 179.032 176.870 0.007 0.000 1.077 10 L CA 1.698 56.539 54.840 0.001 0.000 0.747 10 L CB -0.482 41.578 42.059 0.001 0.000 0.896 10 L HN 0.195 nan 8.230 nan 0.000 0.432 11 E N -0.642 119.568 120.200 0.018 0.000 2.150 11 E HA -0.239 4.109 4.350 -0.003 0.000 0.193 11 E C 2.083 178.706 176.600 0.038 0.000 0.985 11 E CA 0.818 57.240 56.400 0.035 0.000 0.814 11 E CB 0.033 29.755 29.700 0.038 0.000 0.752 11 E HN 0.589 nan 8.360 nan 0.000 0.466 12 E N 0.489 120.703 120.200 0.023 0.000 2.072 12 E HA -0.120 4.228 4.350 -0.003 0.000 0.191 12 E C 2.113 178.722 176.600 0.015 0.000 0.985 12 E CA 0.795 57.206 56.400 0.019 0.000 0.801 12 E CB 0.309 30.015 29.700 0.009 0.000 0.750 12 E HN 0.000 nan 8.360 nan 0.000 0.452 13 V N 1.183 121.098 119.914 0.002 0.000 2.358 13 V HA -0.233 3.885 4.120 -0.003 0.000 0.246 13 V C 2.450 178.524 176.094 -0.035 0.000 1.047 13 V CA 1.653 63.945 62.300 -0.013 0.000 1.035 13 V CB -0.778 31.032 31.823 -0.020 0.000 0.658 13 V HN 0.378 nan 8.190 nan 0.000 0.452 14 A N 0.022 122.817 122.820 -0.041 0.000 1.892 14 A HA -0.255 4.063 4.320 -0.003 0.000 0.218 14 A C 2.491 180.038 177.584 -0.061 0.000 1.188 14 A CA 2.519 54.487 52.037 -0.115 0.000 0.631 14 A CB -0.823 18.151 19.000 -0.042 0.000 0.822 14 A HN 0.519 nan 8.150 nan 0.000 0.447 15 S N -0.287 115.473 115.700 0.101 0.000 2.382 15 S HA -0.156 4.311 4.470 -0.003 0.000 0.228 15 S C 1.911 176.603 174.600 0.153 0.000 1.027 15 S CA 1.653 59.977 58.200 0.205 0.000 0.991 15 S CB -0.240 63.038 63.200 0.130 0.000 0.823 15 S HN 0.654 nan 8.310 nan 0.000 0.469 16 K N 0.979 121.421 120.400 0.070 0.000 2.097 16 K HA 0.032 4.350 4.320 -0.003 0.000 0.206 16 K C 1.984 178.628 176.600 0.074 0.000 1.049 16 K CA 0.901 57.231 56.287 0.073 0.000 0.933 16 K CB -0.338 32.181 32.500 0.031 0.000 0.717 16 K HN 0.295 nan 8.250 nan 0.000 0.442 17 L N -0.246 120.964 121.223 -0.021 0.000 2.046 17 L HA -0.198 4.140 4.340 -0.003 0.000 0.208 17 L C 2.262 179.096 176.870 -0.060 0.000 1.077 17 L CA 1.470 56.256 54.840 -0.089 0.000 0.747 17 L CB -0.577 41.355 42.059 -0.211 0.000 0.896 17 L HN 0.210 nan 8.230 nan 0.000 0.432 18 Y N -0.981 119.348 120.300 0.049 0.000 2.128 18 Y HA -0.344 4.206 4.550 0.001 0.000 0.284 18 Y C 2.868 178.803 175.900 0.059 0.000 1.154 18 Y CA 1.666 59.793 58.100 0.045 0.000 1.149 18 Y CB -0.425 38.063 38.460 0.046 0.000 0.976 18 Y HN 0.204 nan 8.280 nan 0.000 0.505 19 H N 0.244 119.408 119.070 0.157 0.000 2.319 19 H HA -0.162 4.392 4.556 -0.005 0.000 0.299 19 H C 1.686 177.048 175.328 0.056 0.000 1.092 19 H CA 2.334 58.434 56.048 0.087 0.000 1.302 19 H CB -0.392 29.407 29.762 0.062 0.000 1.373 19 H HN 0.356 nan 8.280 nan 0.000 0.497 20 N N -0.362 118.371 118.700 0.056 0.000 2.120 20 N HA -0.148 4.590 4.740 -0.003 0.000 0.188 20 N C 2.054 177.539 175.510 -0.041 0.000 1.024 20 N CA 0.871 53.911 53.050 -0.017 0.000 0.852 20 N CB -0.170 38.330 38.487 0.021 0.000 1.003 20 N HN 0.448 nan 8.380 nan 0.000 0.424 21 A N 1.621 124.438 122.820 -0.005 0.000 1.908 21 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 21 A C 1.892 179.469 177.584 -0.012 0.000 1.181 21 A CA 1.556 53.596 52.037 0.005 0.000 0.627 21 A CB -0.477 18.551 19.000 0.047 0.000 0.818 21 A HN 0.238 nan 8.150 nan 0.000 0.445 22 N N 0.059 118.743 118.700 -0.027 0.000 2.142 22 N HA -0.119 4.619 4.740 -0.003 0.000 0.186 22 N C 1.621 177.071 175.510 -0.099 0.000 1.023 22 N CA 1.528 54.546 53.050 -0.054 0.000 0.852 22 N CB -0.479 37.974 38.487 -0.057 0.000 0.998 22 N HN 0.682 nan 8.380 nan 0.000 0.424 23 E N 0.735 120.833 120.200 -0.170 0.000 2.058 23 E HA -0.120 4.228 4.350 -0.003 0.000 0.194 23 E C 2.006 178.561 176.600 -0.074 0.000 0.997 23 E CA 0.774 57.085 56.400 -0.148 0.000 0.801 23 E CB -0.209 29.385 29.700 -0.176 0.000 0.746 23 E HN 0.302 nan 8.360 nan 0.000 0.450 24 L N 0.563 121.752 121.223 -0.056 0.000 2.083 24 L HA -0.172 4.166 4.340 -0.003 0.000 0.209 24 L C 2.629 179.485 176.870 -0.024 0.000 1.083 24 L CA 0.914 55.735 54.840 -0.032 0.000 0.752 24 L CB -0.553 41.493 42.059 -0.022 0.000 0.899 24 L HN 0.152 nan 8.230 nan 0.000 0.433 25 A N 0.160 122.967 122.820 -0.023 0.000 1.933 25 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 25 A C 2.406 179.980 177.584 -0.017 0.000 1.175 25 A CA 1.457 53.486 52.037 -0.015 0.000 0.628 25 A CB -0.419 18.575 19.000 -0.009 0.000 0.814 25 A HN 0.335 nan 8.150 nan 0.000 0.444 26 R N -0.873 119.612 120.500 -0.025 0.000 2.090 26 R HA -0.017 4.321 4.340 -0.003 0.000 0.228 26 R C 2.008 178.297 176.300 -0.018 0.000 1.110 26 R CA 1.250 57.337 56.100 -0.022 0.000 0.973 26 R CB -0.414 29.869 30.300 -0.028 0.000 0.869 26 R HN 0.395 nan 8.270 nan 0.000 0.440 27 V N 1.133 121.035 119.914 -0.020 0.000 2.358 27 V HA -0.218 3.900 4.120 -0.003 0.000 0.246 27 V C 2.464 178.552 176.094 -0.011 0.000 1.047 27 V CA 1.904 64.195 62.300 -0.015 0.000 1.035 27 V CB -0.674 31.140 31.823 -0.016 0.000 0.658 27 V HN 0.371 nan 8.190 nan 0.000 0.452 28 A N 0.176 122.990 122.820 -0.011 0.000 1.908 28 A HA -0.307 4.010 4.320 -0.003 0.000 0.218 28 A C 2.236 179.816 177.584 -0.006 0.000 1.181 28 A CA 2.472 54.504 52.037 -0.008 0.000 0.627 28 A CB -0.525 18.471 19.000 -0.007 0.000 0.818 28 A HN 0.474 nan 8.150 nan 0.000 0.445 29 K N -0.461 119.935 120.400 -0.007 0.000 2.057 29 K HA -0.103 4.215 4.320 -0.003 0.000 0.207 29 K C 1.762 178.359 176.600 -0.005 0.000 1.049 29 K CA 1.494 57.778 56.287 -0.006 0.000 0.931 29 K CB -0.562 31.934 32.500 -0.006 0.000 0.714 29 K HN 0.343 nan 8.250 nan 0.000 0.440 30 L N 0.416 121.636 121.223 -0.006 0.000 2.042 30 L HA -0.070 4.268 4.340 -0.003 0.000 0.210 30 L C 1.788 178.656 176.870 -0.004 0.000 1.076 30 L CA 1.699 56.536 54.840 -0.005 0.000 0.749 30 L CB -0.233 41.823 42.059 -0.006 0.000 0.893 30 L HN 0.255 nan 8.230 nan 0.000 0.432 31 L N -1.262 119.959 121.223 -0.004 0.000 2.418 31 L HA 0.066 4.404 4.340 -0.003 0.000 0.218 31 L C 2.296 179.164 176.870 -0.003 0.000 1.125 31 L CA 0.652 55.490 54.840 -0.003 0.000 0.835 31 L CB -0.834 41.222 42.059 -0.004 0.000 0.953 31 L HN 0.431 nan 8.230 nan 0.000 0.454 32 G N 0.296 109.094 108.800 -0.003 0.000 2.430 32 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.216 32 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.216 32 G C 0.502 175.401 174.900 -0.002 0.000 1.146 32 G CA 0.288 45.386 45.100 -0.002 0.000 0.793 32 G HN 0.451 nan 8.290 nan 0.000 0.537 33 E N 0.000 120.199 120.200 -0.002 0.000 2.725 33 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 33 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 33 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 33 E HN 0.000 nan 8.360 nan 0.000 0.440