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 2hy6_1_C DATA FIRST_RESID 3 DATA SEQUENCE VKQLADAVEE LASANYHLAN AVARLAKAVG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.097 176.094 0.006 0.000 1.182 3 V CA 0.000 62.303 62.300 0.005 0.000 1.235 3 V CB 0.000 31.826 31.823 0.004 0.000 1.184 4 K N 0.963 121.366 120.400 0.005 0.000 2.032 4 K HA -0.232 4.085 4.320 -0.004 0.000 0.209 4 K C 1.789 178.393 176.600 0.007 0.000 1.048 4 K CA 2.432 58.723 56.287 0.006 0.000 0.927 4 K CB -0.026 32.477 32.500 0.005 0.000 0.712 4 K HN 0.604 nan 8.250 nan 0.000 0.441 5 Q N 0.357 120.160 119.800 0.006 0.000 2.119 5 Q HA -0.145 4.192 4.340 -0.004 0.000 0.201 5 Q C 2.211 178.215 176.000 0.007 0.000 0.972 5 Q CA 1.111 56.917 55.803 0.006 0.000 0.847 5 Q CB -0.112 28.628 28.738 0.005 0.000 0.903 5 Q HN 0.279 nan 8.270 nan 0.000 0.433 6 L N 0.800 122.027 121.223 0.007 0.000 2.046 6 L HA -0.105 4.233 4.340 -0.004 0.000 0.208 6 L C 2.187 179.063 176.870 0.009 0.000 1.077 6 L CA 2.008 56.852 54.840 0.007 0.000 0.747 6 L CB -0.776 41.286 42.059 0.006 0.000 0.896 6 L HN 0.104 nan 8.230 nan 0.000 0.432 7 A N -0.702 122.124 122.820 0.010 0.000 1.908 7 A HA -0.232 4.086 4.320 -0.004 0.000 0.218 7 A C 2.003 179.596 177.584 0.015 0.000 1.181 7 A CA 1.949 53.993 52.037 0.013 0.000 0.627 7 A CB -0.888 18.119 19.000 0.012 0.000 0.818 7 A HN 0.546 nan 8.150 nan 0.000 0.445 8 D N 0.061 120.469 120.400 0.014 0.000 2.144 8 D HA -0.060 4.578 4.640 -0.004 0.000 0.199 8 D C 2.212 178.523 176.300 0.017 0.000 0.984 8 D CA 1.497 55.506 54.000 0.015 0.000 0.834 8 D CB -0.437 40.370 40.800 0.012 0.000 0.955 8 D HN 0.441 nan 8.370 nan 0.000 0.465 9 A N 0.611 123.440 122.820 0.014 0.000 1.898 9 A HA -0.119 4.198 4.320 -0.004 0.000 0.216 9 A C 2.524 180.119 177.584 0.018 0.000 1.181 9 A CA 1.086 53.131 52.037 0.014 0.000 0.620 9 A CB -0.674 18.332 19.000 0.010 0.000 0.819 9 A HN 0.147 nan 8.150 nan 0.000 0.442 10 V N 0.331 120.256 119.914 0.018 0.000 2.407 10 V HA -0.203 3.915 4.120 -0.004 0.000 0.248 10 V C 2.489 178.602 176.094 0.033 0.000 1.055 10 V CA 1.998 64.310 62.300 0.021 0.000 1.049 10 V CB -0.694 31.139 31.823 0.017 0.000 0.662 10 V HN 0.519 nan 8.190 nan 0.000 0.455 11 E N -0.194 120.027 120.200 0.036 0.000 2.110 11 E HA -0.185 4.162 4.350 -0.004 0.000 0.193 11 E C 2.292 178.929 176.600 0.061 0.000 0.988 11 E CA 0.884 57.314 56.400 0.050 0.000 0.804 11 E CB -0.142 29.583 29.700 0.041 0.000 0.745 11 E HN 0.603 nan 8.360 nan 0.000 0.458 12 E N 0.685 120.912 120.200 0.046 0.000 2.072 12 E HA -0.149 4.199 4.350 -0.004 0.000 0.191 12 E C 2.209 178.842 176.600 0.056 0.000 0.985 12 E CA 0.360 56.789 56.400 0.048 0.000 0.801 12 E CB -0.281 29.436 29.700 0.028 0.000 0.750 12 E HN 0.140 nan 8.360 nan 0.000 0.452 13 L N 1.059 122.308 121.223 0.044 0.000 2.046 13 L HA -0.084 4.254 4.340 -0.004 0.000 0.208 13 L C 2.207 179.110 176.870 0.055 0.000 1.077 13 L CA 1.987 56.850 54.840 0.039 0.000 0.747 13 L CB -0.814 41.258 42.059 0.022 0.000 0.896 13 L HN 0.027 nan 8.230 nan 0.000 0.432 14 A N -1.430 121.431 122.820 0.068 0.000 1.908 14 A HA -0.214 4.104 4.320 -0.004 0.000 0.218 14 A C 2.394 180.104 177.584 0.211 0.000 1.181 14 A CA 2.126 54.219 52.037 0.094 0.000 0.627 14 A CB -1.006 18.064 19.000 0.117 0.000 0.818 14 A HN 0.535 nan 8.150 nan 0.000 0.445 15 S N -0.159 115.675 115.700 0.224 0.000 2.368 15 S HA -0.044 4.424 4.470 -0.004 0.000 0.225 15 S C 2.325 177.130 174.600 0.342 0.000 1.030 15 S CA 1.204 59.580 58.200 0.294 0.000 0.999 15 S CB -0.520 62.800 63.200 0.200 0.000 0.844 15 S HN 0.817 nan 8.310 nan 0.000 0.459 16 A N 2.479 125.418 122.820 0.197 0.000 1.908 16 A HA -0.154 4.163 4.320 -0.004 0.000 0.218 16 A C 1.887 179.566 177.584 0.159 0.000 1.181 16 A CA 1.719 53.846 52.037 0.149 0.000 0.627 16 A CB -0.659 18.377 19.000 0.060 0.000 0.818 16 A HN 0.446 nan 8.150 nan 0.000 0.445 17 N N -1.560 117.200 118.700 0.100 0.000 2.331 17 N HA -0.063 4.675 4.740 -0.004 0.000 0.180 17 N C 1.355 176.871 175.510 0.009 0.000 1.019 17 N CA 1.019 54.083 53.050 0.024 0.000 0.881 17 N CB -0.515 37.943 38.487 -0.049 0.000 0.972 17 N HN 0.590 nan 8.380 nan 0.000 0.435 18 Y N 0.730 121.055 120.300 0.043 0.000 2.145 18 Y HA -0.149 4.401 4.550 0.001 0.000 0.286 18 Y C 2.235 178.114 175.900 -0.036 0.000 1.145 18 Y CA 1.461 59.554 58.100 -0.011 0.000 1.148 18 Y CB -0.554 37.876 38.460 -0.050 0.000 0.981 18 Y HN 0.251 nan 8.280 nan 0.000 0.507 19 H N -1.566 117.612 119.070 0.180 0.000 2.353 19 H HA -0.175 4.379 4.556 -0.005 0.000 0.300 19 H C 2.048 177.414 175.328 0.064 0.000 1.090 19 H CA 1.655 57.762 56.048 0.097 0.000 1.327 19 H CB -0.409 29.393 29.762 0.067 0.000 1.383 19 H HN 0.196 nan 8.280 nan 0.000 0.508 20 L N 0.544 121.868 121.223 0.168 0.000 2.012 20 L HA -0.144 4.194 4.340 -0.004 0.000 0.210 20 L C 2.361 179.264 176.870 0.055 0.000 1.073 20 L CA 1.870 56.761 54.840 0.086 0.000 0.748 20 L CB -1.050 41.040 42.059 0.051 0.000 0.891 20 L HN 0.275 nan 8.230 nan 0.000 0.431 21 A N -0.516 122.329 122.820 0.041 0.000 1.908 21 A HA -0.240 4.077 4.320 -0.004 0.000 0.218 21 A C 2.089 179.695 177.584 0.037 0.000 1.181 21 A CA 1.978 54.028 52.037 0.021 0.000 0.627 21 A CB -0.802 18.195 19.000 -0.004 0.000 0.818 21 A HN 0.602 nan 8.150 nan 0.000 0.445 22 N N 0.266 118.996 118.700 0.050 0.000 2.188 22 N HA -0.052 4.686 4.740 -0.004 0.000 0.184 22 N C 1.820 177.351 175.510 0.036 0.000 1.018 22 N CA 1.470 54.541 53.050 0.034 0.000 0.858 22 N CB -0.549 37.942 38.487 0.006 0.000 0.989 22 N HN 0.479 nan 8.380 nan 0.000 0.426 23 A N 0.479 123.329 122.820 0.050 0.000 1.898 23 A HA -0.045 4.273 4.320 -0.004 0.000 0.216 23 A C 2.432 180.034 177.584 0.029 0.000 1.181 23 A CA 1.130 53.193 52.037 0.044 0.000 0.620 23 A CB -0.699 18.334 19.000 0.055 0.000 0.819 23 A HN 0.093 nan 8.150 nan 0.000 0.442 24 V N -0.026 119.903 119.914 0.026 0.000 2.407 24 V HA -0.235 3.883 4.120 -0.004 0.000 0.248 24 V C 3.034 179.137 176.094 0.014 0.000 1.055 24 V CA 1.792 64.101 62.300 0.017 0.000 1.049 24 V CB -1.211 30.619 31.823 0.011 0.000 0.662 24 V HN 0.607 nan 8.190 nan 0.000 0.455 25 A N 0.050 122.880 122.820 0.016 0.000 1.908 25 A HA -0.241 4.077 4.320 -0.004 0.000 0.218 25 A C 2.389 179.981 177.584 0.013 0.000 1.181 25 A CA 1.860 53.906 52.037 0.013 0.000 0.627 25 A CB -0.485 18.524 19.000 0.015 0.000 0.818 25 A HN 0.514 nan 8.150 nan 0.000 0.445 26 R N -1.325 119.184 120.500 0.015 0.000 2.081 26 R HA -0.090 4.247 4.340 -0.004 0.000 0.235 26 R C 2.102 178.409 176.300 0.012 0.000 1.131 26 R CA 1.366 57.474 56.100 0.014 0.000 0.960 26 R CB -0.535 29.776 30.300 0.017 0.000 0.856 26 R HN 0.487 nan 8.270 nan 0.000 0.436 27 L N 0.828 122.059 121.223 0.013 0.000 2.046 27 L HA -0.074 4.264 4.340 -0.004 0.000 0.208 27 L C 2.257 179.131 176.870 0.008 0.000 1.077 27 L CA 1.849 56.695 54.840 0.010 0.000 0.747 27 L CB -0.627 41.438 42.059 0.010 0.000 0.896 27 L HN 0.114 nan 8.230 nan 0.000 0.432 28 A N -0.566 122.258 122.820 0.007 0.000 1.902 28 A HA -0.278 4.039 4.320 -0.004 0.000 0.217 28 A C 2.466 180.053 177.584 0.005 0.000 1.181 28 A CA 2.040 54.081 52.037 0.006 0.000 0.623 28 A CB -0.650 18.353 19.000 0.005 0.000 0.818 28 A HN 0.507 nan 8.150 nan 0.000 0.443 29 K N -0.349 120.055 120.400 0.006 0.000 2.026 29 K HA -0.106 4.211 4.320 -0.004 0.000 0.208 29 K C 2.171 178.774 176.600 0.005 0.000 1.048 29 K CA 1.290 57.580 56.287 0.005 0.000 0.929 29 K CB -0.340 32.164 32.500 0.006 0.000 0.713 29 K HN 0.363 nan 8.250 nan 0.000 0.439 30 A N 0.625 123.448 122.820 0.006 0.000 1.902 30 A HA -0.093 4.224 4.320 -0.004 0.000 0.217 30 A C 2.226 179.813 177.584 0.005 0.000 1.181 30 A CA 1.580 53.620 52.037 0.005 0.000 0.623 30 A CB -0.543 18.460 19.000 0.006 0.000 0.818 30 A HN 0.184 nan 8.150 nan 0.000 0.443 31 V N -0.153 119.764 119.914 0.005 0.000 2.358 31 V HA -0.133 3.984 4.120 -0.004 0.000 0.246 31 V C 2.788 178.884 176.094 0.003 0.000 1.047 31 V CA 1.845 64.147 62.300 0.004 0.000 1.035 31 V CB -1.394 30.431 31.823 0.004 0.000 0.658 31 V HN 0.600 nan 8.190 nan 0.000 0.452 32 G N -0.610 108.192 108.800 0.003 0.000 2.443 32 G HA2 -0.122 3.836 3.960 -0.004 0.000 0.219 32 G HA3 -0.122 3.836 3.960 -0.004 0.000 0.219 32 G C 0.755 175.656 174.900 0.003 0.000 1.131 32 G CA 0.286 45.388 45.100 0.003 0.000 0.775 32 G HN 0.544 nan 8.290 nan 0.000 0.547 33 E N 0.000 120.202 120.200 0.003 0.000 2.725 33 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 33 E CA 0.000 56.402 56.400 0.003 0.000 0.976 33 E CB 0.000 29.702 29.700 0.003 0.000 0.812 33 E HN 0.000 nan 8.360 nan 0.000 0.440