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 2a93_1_A DATA FIRST_RESID 3 DATA SEQUENCE CGGVQAEEQK LISEEDLLRK RREQLKHKLE QL 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 C HA 0.000 4.460 4.460 0.000 0.000 0.325 3 C C 0.000 174.990 174.990 0.000 0.000 1.270 3 C CA 0.000 59.018 59.018 0.000 0.000 1.963 3 C CB 0.000 27.740 27.740 0.000 0.000 2.134 4 G N 3.568 112.368 108.800 0.000 0.000 3.851 4 G HA2 0.002 3.962 3.960 0.000 0.000 0.194 4 G HA3 0.002 3.962 3.960 0.000 0.000 0.194 4 G C -0.543 174.357 174.900 0.000 0.000 1.402 4 G CA 1.115 46.215 45.100 0.000 0.000 0.901 4 G HN 0.225 8.515 8.290 0.000 0.000 0.685 5 G N 2.215 111.015 108.800 0.000 0.000 4.566 5 G HA2 0.399 4.360 3.960 0.000 0.000 0.307 5 G HA3 0.399 4.360 3.960 0.000 0.000 0.307 5 G C -0.133 174.767 174.900 0.000 0.000 1.383 5 G CA 0.026 45.126 45.100 0.000 0.000 0.910 5 G HN -0.348 7.942 8.290 0.000 0.000 0.538 6 V N 2.519 122.433 119.914 0.000 0.000 2.490 6 V HA -0.428 3.692 4.120 0.000 0.000 0.250 6 V C 1.196 177.290 176.094 0.001 0.000 1.061 6 V CA 2.097 64.397 62.300 0.000 0.000 1.064 6 V CB -0.038 31.786 31.823 0.000 0.000 0.670 6 V HN 0.223 8.413 8.190 0.000 0.000 0.461 7 Q N -0.316 119.485 119.800 0.001 0.000 2.084 7 Q HA -0.415 3.925 4.340 0.001 0.000 0.202 7 Q C 2.183 178.183 176.000 0.001 0.000 0.978 7 Q CA 3.690 59.493 55.803 0.001 0.000 0.844 7 Q CB -0.704 28.035 28.738 0.001 0.000 0.898 7 Q HN 0.300 8.552 8.270 0.001 0.018 0.426 8 A N -0.173 122.648 122.820 0.001 0.000 1.855 8 A HA -0.246 4.075 4.320 0.001 0.000 0.215 8 A C 2.048 179.632 177.584 0.001 0.000 1.191 8 A CA 2.797 54.834 52.037 0.001 0.000 0.613 8 A CB -1.077 17.923 19.000 0.001 0.000 0.829 8 A HN -0.547 7.520 8.150 0.001 0.083 0.442 9 E N -1.670 118.530 120.200 0.001 0.000 2.110 9 E HA -0.361 3.989 4.350 0.001 0.000 0.193 9 E C 2.162 178.762 176.600 0.001 0.000 0.988 9 E CA 2.940 59.341 56.400 0.001 0.000 0.804 9 E CB 0.028 29.728 29.700 0.001 0.000 0.745 9 E HN -0.387 7.974 8.360 0.001 0.000 0.458 10 E N -0.955 119.246 120.200 0.001 0.000 2.152 10 E HA -0.304 4.046 4.350 0.001 0.000 0.192 10 E C 1.960 178.561 176.600 0.001 0.000 0.983 10 E CA 2.563 58.964 56.400 0.001 0.000 0.818 10 E CB -0.006 29.695 29.700 0.001 0.000 0.758 10 E HN 0.196 8.430 8.360 0.001 0.127 0.467 11 Q N -0.393 119.407 119.800 0.001 0.000 2.124 11 Q HA -0.313 4.028 4.340 0.001 0.000 0.202 11 Q C 2.402 178.403 176.000 0.001 0.000 0.977 11 Q CA 3.334 59.138 55.803 0.001 0.000 0.850 11 Q CB -0.145 28.593 28.738 0.001 0.000 0.901 11 Q HN -0.044 8.010 8.270 0.001 0.216 0.429 12 K N -0.260 120.141 120.400 0.001 0.000 2.103 12 K HA -0.171 4.150 4.320 0.002 0.000 0.204 12 K C 2.546 179.147 176.600 0.001 0.000 1.052 12 K CA 3.079 59.367 56.287 0.001 0.000 0.945 12 K CB -0.108 32.393 32.500 0.001 0.000 0.722 12 K HN -0.654 7.586 8.250 0.001 0.011 0.443 13 L N -0.785 120.439 121.223 0.001 0.000 2.131 13 L HA -0.282 4.058 4.340 0.001 0.000 0.210 13 L C 2.641 179.512 176.870 0.001 0.000 1.092 13 L CA 2.915 57.756 54.840 0.001 0.000 0.759 13 L CB -0.057 42.002 42.059 0.001 0.000 0.903 13 L HN -0.646 7.502 8.230 0.001 0.082 0.435 14 I N -1.127 119.444 120.570 0.002 0.000 2.206 14 I HA -0.490 3.681 4.170 0.002 0.000 0.239 14 I C 1.774 177.892 176.117 0.002 0.000 1.078 14 I CA 4.189 65.490 61.300 0.002 0.000 1.367 14 I CB 0.023 38.024 38.000 0.002 0.000 1.078 14 I HN -0.320 7.779 8.210 0.001 0.111 0.413 15 S N -0.420 115.282 115.700 0.002 0.000 2.383 15 S HA -0.452 4.020 4.470 0.003 0.000 0.229 15 S C 2.190 176.791 174.600 0.003 0.000 1.030 15 S CA 3.475 61.676 58.200 0.003 0.000 1.002 15 S CB -0.343 62.858 63.200 0.003 0.000 0.829 15 S HN -0.115 8.197 8.310 0.002 0.000 0.467 16 E N 1.124 121.326 120.200 0.003 0.000 2.110 16 E HA -0.359 3.993 4.350 0.003 0.000 0.193 16 E C 1.781 178.382 176.600 0.003 0.000 0.988 16 E CA 3.072 59.474 56.400 0.003 0.000 0.804 16 E CB -0.091 29.610 29.700 0.002 0.000 0.745 16 E HN 0.278 8.516 8.360 0.002 0.123 0.458 17 E N -0.789 119.412 120.200 0.002 0.000 2.072 17 E HA -0.298 4.053 4.350 0.002 0.000 0.191 17 E C 1.939 178.541 176.600 0.003 0.000 0.985 17 E CA 2.838 59.239 56.400 0.002 0.000 0.801 17 E CB -0.343 29.358 29.700 0.002 0.000 0.750 17 E HN -0.786 7.459 8.360 0.002 0.116 0.452 18 D N 0.300 120.702 120.400 0.004 0.000 2.144 18 D HA -0.240 4.404 4.640 0.006 0.000 0.199 18 D C 2.414 178.718 176.300 0.007 0.000 0.984 18 D CA 3.430 57.433 54.000 0.006 0.000 0.834 18 D CB 0.214 41.017 40.800 0.006 0.000 0.955 18 D HN -0.546 7.746 8.370 0.004 0.080 0.465 19 L N -0.738 120.488 121.223 0.006 0.000 2.046 19 L HA -0.267 4.078 4.340 0.008 0.000 0.208 19 L C 2.511 179.386 176.870 0.007 0.000 1.077 19 L CA 3.122 57.967 54.840 0.007 0.000 0.747 19 L CB -0.572 41.490 42.059 0.006 0.000 0.896 19 L HN -0.399 7.733 8.230 0.005 0.101 0.432 20 L N -2.070 119.156 121.223 0.005 0.000 2.141 20 L HA -0.427 3.916 4.340 0.005 0.000 0.209 20 L C 2.228 179.100 176.870 0.004 0.000 1.094 20 L CA 3.029 57.871 54.840 0.004 0.000 0.763 20 L CB -0.358 41.702 42.059 0.002 0.000 0.908 20 L HN -0.562 7.671 8.230 0.004 0.000 0.437 21 R N -0.701 119.803 120.500 0.005 0.000 2.081 21 R HA -0.386 3.954 4.340 0.001 0.000 0.235 21 R C 2.381 178.688 176.300 0.012 0.000 1.131 21 R CA 3.897 60.001 56.100 0.006 0.000 0.960 21 R CB -0.377 29.927 30.300 0.007 0.000 0.856 21 R HN -0.019 8.146 8.270 0.005 0.108 0.436 22 K N -1.538 118.873 120.400 0.017 0.000 2.097 22 K HA -0.282 4.060 4.320 0.038 0.000 0.206 22 K C 2.525 179.144 176.600 0.032 0.000 1.049 22 K CA 2.756 59.060 56.287 0.028 0.000 0.933 22 K CB -0.467 32.048 32.500 0.025 0.000 0.717 22 K HN -0.277 7.982 8.250 0.014 0.000 0.442 23 R N -1.044 119.468 120.500 0.020 0.000 2.115 23 R HA -0.280 4.075 4.340 0.025 0.000 0.230 23 R C 2.052 178.358 176.300 0.010 0.000 1.111 23 R CA 3.030 59.141 56.100 0.018 0.000 0.976 23 R CB -0.053 30.253 30.300 0.011 0.000 0.870 23 R HN -0.529 7.657 8.270 0.015 0.093 0.445 24 R N -0.642 119.859 120.500 0.001 0.000 2.070 24 R HA -0.343 3.986 4.340 -0.018 0.000 0.233 24 R C 2.177 178.453 176.300 -0.040 0.000 1.137 24 R CA 3.721 59.810 56.100 -0.017 0.000 0.945 24 R CB -0.279 30.010 30.300 -0.018 0.000 0.845 24 R HN -0.121 8.034 8.270 0.004 0.117 0.430 25 E N -1.520 118.660 120.200 -0.033 0.000 2.153 25 E HA -0.312 3.919 4.350 -0.199 0.000 0.194 25 E C 2.580 179.143 176.600 -0.062 0.000 0.988 25 E CA 2.980 59.324 56.400 -0.095 0.000 0.811 25 E CB -0.375 29.336 29.700 0.018 0.000 0.746 25 E HN -0.472 7.885 8.360 -0.006 0.000 0.466 26 Q N -0.452 119.395 119.800 0.079 0.000 2.084 26 Q HA -0.337 4.175 4.340 0.286 0.000 0.202 26 Q C 2.583 178.623 176.000 0.067 0.000 0.978 26 Q CA 3.234 59.119 55.803 0.137 0.000 0.844 26 Q CB 0.157 28.945 28.738 0.085 0.000 0.898 26 Q HN -0.463 7.746 8.270 0.058 0.096 0.426 27 L N -1.288 119.941 121.223 0.009 0.000 2.083 27 L HA -0.391 3.956 4.340 0.012 0.000 0.209 27 L C 1.995 178.845 176.870 -0.033 0.000 1.083 27 L CA 2.997 57.834 54.840 -0.005 0.000 0.752 27 L CB -0.354 41.697 42.059 -0.014 0.000 0.899 27 L HN 0.039 8.271 8.230 0.003 0.000 0.433 28 K N -1.100 119.238 120.400 -0.104 0.000 2.155 28 K HA -0.328 3.934 4.320 -0.096 0.000 0.203 28 K C 2.382 178.887 176.600 -0.157 0.000 1.052 28 K CA 3.119 59.309 56.287 -0.161 0.000 0.948 28 K CB -0.202 32.143 32.500 -0.259 0.000 0.728 28 K HN -0.508 7.562 8.250 -0.121 0.107 0.448 29 H N -0.207 118.863 119.070 -0.000 0.000 2.428 29 H HA -0.035 4.521 4.556 -0.000 0.000 0.296 29 H C 2.278 177.606 175.328 -0.000 0.000 1.062 29 H CA 2.846 58.894 56.048 -0.000 0.000 1.350 29 H CB -0.071 29.691 29.762 -0.000 0.000 1.403 29 H HN -0.078 7.988 8.280 -0.158 0.119 0.533 30 K N -0.533 119.933 120.400 0.110 0.000 2.148 30 K HA -0.209 4.151 4.320 0.066 0.000 0.204 30 K C 1.608 178.231 176.600 0.038 0.000 1.050 30 K CA 2.512 58.837 56.287 0.062 0.000 0.942 30 K CB -0.304 32.221 32.500 0.042 0.000 0.724 30 K HN -0.320 7.882 8.250 0.095 0.105 0.446 31 L N -1.202 120.035 121.223 0.023 0.000 2.168 31 L HA 0.008 4.355 4.340 0.012 0.000 0.203 31 L C 1.710 178.589 176.870 0.014 0.000 1.078 31 L CA 2.162 57.008 54.840 0.010 0.000 0.780 31 L CB -0.283 41.773 42.059 -0.004 0.000 0.939 31 L HN -0.642 7.490 8.230 0.016 0.107 0.451 32 E N -0.563 119.645 120.200 0.014 0.000 2.008 32 E HA -0.246 4.112 4.350 0.013 0.000 0.191 32 E C 1.346 177.975 176.600 0.048 0.000 0.986 32 E CA 2.160 58.574 56.400 0.023 0.000 0.807 32 E CB 0.173 29.881 29.700 0.013 0.000 0.766 32 E HN 0.226 8.466 8.360 0.003 0.122 0.450 33 Q N -1.102 118.751 119.800 0.088 0.000 1.942 33 Q HA -0.199 4.180 4.340 0.064 0.000 0.203 33 Q C 0.986 177.013 176.000 0.045 0.000 0.987 33 Q CA 1.464 57.313 55.803 0.077 0.000 0.844 33 Q CB 0.618 29.415 28.738 0.097 0.000 0.911 33 Q HN -0.416 7.837 8.270 0.124 0.091 0.423 34 L N 0.000 121.250 121.223 0.045 0.000 0.000 34 L HA 0.000 4.353 4.340 0.022 0.000 0.000 34 L CA 0.000 54.857 54.840 0.028 0.000 0.000 34 L CB 0.000 42.075 42.059 0.027 0.000 0.000 34 L HN 0.000 8.267 8.230 0.062 0.000 0.000