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_F DATA FIRST_RESID 1 DATA SEQUENCE MKVKQLADAV EELASANYHL ANAVARLAKA VG 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 4.080 124.481 120.400 0.002 0.000 2.180 2 K HA 0.267 4.588 4.320 0.003 0.000 0.250 2 K C 0.678 177.280 176.600 0.003 0.000 1.135 2 K CA -0.210 56.078 56.287 0.002 0.000 1.037 2 K CB 0.826 33.328 32.500 0.002 0.000 1.624 2 K HN 0.699 nan 8.250 nan 0.000 0.382 3 V N 3.536 123.452 119.914 0.003 0.000 2.568 3 V HA -0.253 3.869 4.120 0.003 0.000 0.253 3 V C 1.895 177.991 176.094 0.004 0.000 1.072 3 V CA 1.900 64.201 62.300 0.003 0.000 1.084 3 V CB -0.216 31.609 31.823 0.003 0.000 0.676 3 V HN 0.667 nan 8.190 nan 0.000 0.469 4 K N -0.076 120.327 120.400 0.004 0.000 2.063 4 K HA -0.228 4.094 4.320 0.003 0.000 0.208 4 K C 2.183 178.786 176.600 0.005 0.000 1.048 4 K CA 2.031 58.321 56.287 0.005 0.000 0.928 4 K CB -0.326 32.176 32.500 0.004 0.000 0.713 4 K HN 0.653 nan 8.250 nan 0.000 0.442 5 Q N -0.450 119.352 119.800 0.004 0.000 2.096 5 Q HA -0.184 4.158 4.340 0.003 0.000 0.204 5 Q C 1.971 177.974 176.000 0.005 0.000 0.982 5 Q CA 1.495 57.301 55.803 0.004 0.000 0.850 5 Q CB -0.199 28.541 28.738 0.004 0.000 0.901 5 Q HN 0.186 nan 8.270 nan 0.000 0.422 6 L N 0.378 121.604 121.223 0.004 0.000 2.072 6 L HA -0.046 4.296 4.340 0.003 0.000 0.205 6 L C 2.139 179.012 176.870 0.006 0.000 1.079 6 L CA 1.890 56.733 54.840 0.004 0.000 0.752 6 L CB -0.806 41.255 42.059 0.003 0.000 0.906 6 L HN 0.125 nan 8.230 nan 0.000 0.436 7 A N -0.800 122.024 122.820 0.006 0.000 1.902 7 A HA -0.221 4.101 4.320 0.003 0.000 0.217 7 A C 1.996 179.586 177.584 0.011 0.000 1.181 7 A CA 1.897 53.939 52.037 0.008 0.000 0.623 7 A CB -0.810 18.195 19.000 0.008 0.000 0.818 7 A HN 0.500 nan 8.150 nan 0.000 0.443 8 D N 0.072 120.478 120.400 0.010 0.000 2.117 8 D HA -0.068 4.574 4.640 0.003 0.000 0.197 8 D C 2.238 178.546 176.300 0.013 0.000 0.987 8 D CA 1.577 55.584 54.000 0.012 0.000 0.829 8 D CB -0.442 40.363 40.800 0.009 0.000 0.961 8 D HN 0.425 nan 8.370 nan 0.000 0.460 9 A N 0.499 123.325 122.820 0.010 0.000 1.902 9 A HA -0.123 4.199 4.320 0.003 0.000 0.217 9 A C 2.519 180.110 177.584 0.010 0.000 1.181 9 A CA 1.156 53.199 52.037 0.010 0.000 0.623 9 A CB -0.690 18.314 19.000 0.007 0.000 0.818 9 A HN 0.150 nan 8.150 nan 0.000 0.443 10 V N 0.347 120.267 119.914 0.009 0.000 2.427 10 V HA -0.203 3.919 4.120 0.003 0.000 0.248 10 V C 2.506 178.609 176.094 0.014 0.000 1.051 10 V CA 1.996 64.300 62.300 0.007 0.000 1.048 10 V CB -0.702 31.123 31.823 0.004 0.000 0.666 10 V HN 0.519 nan 8.190 nan 0.000 0.456 11 E N -0.102 120.112 120.200 0.023 0.000 2.077 11 E HA -0.198 4.154 4.350 0.003 0.000 0.193 11 E C 2.287 178.914 176.600 0.045 0.000 0.989 11 E CA 1.029 57.452 56.400 0.039 0.000 0.800 11 E CB -0.189 29.533 29.700 0.036 0.000 0.746 11 E HN 0.609 nan 8.360 nan 0.000 0.452 12 E N 0.697 120.917 120.200 0.033 0.000 2.110 12 E HA -0.154 4.197 4.350 0.003 0.000 0.193 12 E C 2.232 178.855 176.600 0.037 0.000 0.988 12 E CA 0.388 56.809 56.400 0.035 0.000 0.804 12 E CB -0.327 29.387 29.700 0.025 0.000 0.745 12 E HN 0.143 nan 8.360 nan 0.000 0.458 13 L N 1.043 122.280 121.223 0.022 0.000 2.046 13 L HA -0.069 4.273 4.340 0.003 0.000 0.208 13 L C 2.223 179.092 176.870 -0.001 0.000 1.077 13 L CA 1.977 56.823 54.840 0.010 0.000 0.747 13 L CB -0.801 41.256 42.059 -0.004 0.000 0.896 13 L HN 0.034 nan 8.230 nan 0.000 0.432 14 A N -1.376 121.441 122.820 -0.004 0.000 1.908 14 A HA -0.221 4.101 4.320 0.003 0.000 0.218 14 A C 2.395 180.014 177.584 0.057 0.000 1.181 14 A CA 2.141 54.149 52.037 -0.049 0.000 0.627 14 A CB -1.044 17.956 19.000 -0.002 0.000 0.818 14 A HN 0.535 nan 8.150 nan 0.000 0.445 15 S N -0.189 115.607 115.700 0.159 0.000 2.370 15 S HA -0.072 4.400 4.470 0.003 0.000 0.226 15 S C 2.306 177.024 174.600 0.197 0.000 1.033 15 S CA 1.267 59.603 58.200 0.227 0.000 1.011 15 S CB -0.506 62.767 63.200 0.123 0.000 0.852 15 S HN 0.822 nan 8.310 nan 0.000 0.457 16 A N 2.328 125.223 122.820 0.126 0.000 1.933 16 A HA -0.131 4.191 4.320 0.003 0.000 0.218 16 A C 1.891 179.546 177.584 0.118 0.000 1.175 16 A CA 1.623 53.742 52.037 0.138 0.000 0.628 16 A CB -0.610 18.440 19.000 0.083 0.000 0.814 16 A HN 0.445 nan 8.150 nan 0.000 0.444 17 N N -1.312 117.411 118.700 0.038 0.000 2.270 17 N HA -0.068 4.674 4.740 0.003 0.000 0.181 17 N C 1.338 176.846 175.510 -0.004 0.000 1.016 17 N CA 1.151 54.183 53.050 -0.030 0.000 0.870 17 N CB -0.538 37.880 38.487 -0.115 0.000 0.979 17 N HN 0.593 nan 8.380 nan 0.000 0.431 18 Y N 0.202 120.534 120.300 0.054 0.000 2.224 18 Y HA -0.153 4.399 4.550 0.003 0.000 0.289 18 Y C 2.565 178.526 175.900 0.100 0.000 1.146 18 Y CA 1.319 59.454 58.100 0.058 0.000 1.182 18 Y CB -0.647 37.843 38.460 0.049 0.000 0.983 18 Y HN 0.262 nan 8.280 nan 0.000 0.524 19 H N -0.329 118.837 119.070 0.161 0.000 2.357 19 H HA -0.128 4.428 4.556 0.000 0.000 0.301 19 H C 2.070 177.432 175.328 0.058 0.000 1.082 19 H CA 1.502 57.603 56.048 0.088 0.000 1.342 19 H CB -0.512 29.290 29.762 0.066 0.000 1.389 19 H HN 0.272 nan 8.280 nan 0.000 0.511 20 L N 0.489 121.696 121.223 -0.026 0.000 2.046 20 L HA -0.029 4.313 4.340 0.003 0.000 0.208 20 L C 2.484 179.328 176.870 -0.044 0.000 1.077 20 L CA 2.043 56.822 54.840 -0.102 0.000 0.747 20 L CB -1.352 40.671 42.059 -0.060 0.000 0.896 20 L HN 0.347 nan 8.230 nan 0.000 0.432 21 A N -0.447 122.381 122.820 0.013 0.000 1.908 21 A HA -0.306 4.016 4.320 0.003 0.000 0.218 21 A C 2.211 179.816 177.584 0.036 0.000 1.181 21 A CA 2.065 54.119 52.037 0.028 0.000 0.627 21 A CB -1.078 17.957 19.000 0.059 0.000 0.818 21 A HN 0.636 nan 8.150 nan 0.000 0.445 22 N N -0.082 118.656 118.700 0.064 0.000 2.120 22 N HA -0.062 4.680 4.740 0.003 0.000 0.188 22 N C 1.729 177.251 175.510 0.020 0.000 1.024 22 N CA 1.802 54.888 53.050 0.060 0.000 0.852 22 N CB -0.329 38.223 38.487 0.108 0.000 1.003 22 N HN 0.368 nan 8.380 nan 0.000 0.424 23 A N -0.163 122.639 122.820 -0.029 0.000 1.902 23 A HA -0.065 4.257 4.320 0.003 0.000 0.217 23 A C 2.358 179.921 177.584 -0.035 0.000 1.181 23 A CA 1.524 53.526 52.037 -0.058 0.000 0.623 23 A CB -0.858 18.052 19.000 -0.150 0.000 0.818 23 A HN 0.180 nan 8.150 nan 0.000 0.443 24 V N -0.145 119.750 119.914 -0.032 0.000 2.407 24 V HA -0.228 3.894 4.120 0.003 0.000 0.248 24 V C 3.032 179.121 176.094 -0.007 0.000 1.055 24 V CA 1.837 64.125 62.300 -0.020 0.000 1.049 24 V CB -1.193 30.619 31.823 -0.019 0.000 0.662 24 V HN 0.611 nan 8.190 nan 0.000 0.455 25 A N -0.068 122.753 122.820 0.002 0.000 1.933 25 A HA -0.212 4.109 4.320 0.003 0.000 0.218 25 A C 2.391 179.978 177.584 0.006 0.000 1.175 25 A CA 1.671 53.713 52.037 0.008 0.000 0.628 25 A CB -0.466 18.545 19.000 0.018 0.000 0.814 25 A HN 0.498 nan 8.150 nan 0.000 0.444 26 R N -1.257 119.246 120.500 0.006 0.000 2.081 26 R HA -0.098 4.244 4.340 0.003 0.000 0.235 26 R C 2.099 178.400 176.300 0.001 0.000 1.131 26 R CA 1.388 57.491 56.100 0.005 0.000 0.960 26 R CB -0.565 29.739 30.300 0.007 0.000 0.856 26 R HN 0.489 nan 8.270 nan 0.000 0.436 27 L N 0.902 122.122 121.223 -0.004 0.000 2.046 27 L HA -0.092 4.250 4.340 0.003 0.000 0.208 27 L C 2.270 179.138 176.870 -0.003 0.000 1.077 27 L CA 1.869 56.706 54.840 -0.006 0.000 0.747 27 L CB -0.640 41.413 42.059 -0.011 0.000 0.896 27 L HN 0.115 nan 8.230 nan 0.000 0.432 28 A N -0.526 122.292 122.820 -0.002 0.000 1.908 28 A HA -0.298 4.024 4.320 0.003 0.000 0.218 28 A C 2.472 180.057 177.584 0.001 0.000 1.181 28 A CA 2.136 54.173 52.037 -0.001 0.000 0.627 28 A CB -0.661 18.339 19.000 0.001 0.000 0.818 28 A HN 0.518 nan 8.150 nan 0.000 0.445 29 K N -0.450 119.952 120.400 0.002 0.000 2.057 29 K HA -0.069 4.253 4.320 0.003 0.000 0.207 29 K C 2.161 178.762 176.600 0.002 0.000 1.049 29 K CA 1.216 57.505 56.287 0.003 0.000 0.931 29 K CB -0.333 32.169 32.500 0.005 0.000 0.714 29 K HN 0.365 nan 8.250 nan 0.000 0.440 30 A N 0.571 123.392 122.820 0.002 0.000 1.902 30 A HA -0.100 4.222 4.320 0.003 0.000 0.217 30 A C 2.218 179.802 177.584 0.000 0.000 1.181 30 A CA 1.569 53.607 52.037 0.001 0.000 0.623 30 A CB -0.588 18.413 19.000 0.001 0.000 0.818 30 A HN 0.179 nan 8.150 nan 0.000 0.443 31 V N -0.063 119.851 119.914 -0.000 0.000 2.358 31 V HA -0.044 4.078 4.120 0.003 0.000 0.246 31 V C 1.892 177.986 176.094 -0.000 0.000 1.047 31 V CA 1.190 63.489 62.300 -0.001 0.000 1.035 31 V CB -1.334 30.488 31.823 -0.002 0.000 0.658 31 V HN 0.606 nan 8.190 nan 0.000 0.452 32 G N 0.000 108.800 108.800 0.000 0.000 0.000 32 G HA2 0.000 3.962 3.960 0.003 0.000 0.000 32 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 32 G CA 0.000 45.100 45.100 0.001 0.000 0.000 32 G HN 0.000 nan 8.290 nan 0.000 0.000