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 2bay_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLCAISGKVP RRPVLSPKSR TIFEKSLLEQ YVKDTGNDPI TNEPLSIEEI DATA SEQUENCE VEIVP 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 0.000 176.270 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 L N 1.186 122.366 121.223 -0.072 0.000 2.545 2 L HA 0.515 4.855 4.340 0.000 0.000 0.258 2 L C -1.167 175.635 176.870 -0.112 0.000 0.942 2 L CA -0.945 53.853 54.840 -0.071 0.000 0.855 2 L CB 2.105 44.126 42.059 -0.064 0.000 1.374 2 L HN 0.901 nan 8.230 nan 0.000 0.411 3 C N 2.010 121.259 119.300 -0.085 0.000 2.648 3 C HA 0.404 4.864 4.460 0.000 0.000 0.415 3 C C 1.716 176.612 174.990 -0.157 0.000 1.366 3 C CA 0.155 59.108 59.018 -0.108 0.000 1.756 3 C CB 0.276 28.020 27.740 0.007 0.000 2.549 3 C HN 0.949 nan 8.230 nan 0.000 0.597 4 A N 5.028 127.631 122.820 -0.362 0.000 2.168 4 A HA 0.063 4.383 4.320 0.000 0.000 0.215 4 A C 1.695 179.256 177.584 -0.039 0.000 1.152 4 A CA 1.122 52.985 52.037 -0.291 0.000 0.716 4 A CB -0.278 18.384 19.000 -0.563 0.000 0.794 4 A HN 0.924 nan 8.150 nan 0.000 0.465 5 I N -0.586 120.046 120.570 0.103 0.000 2.499 5 I HA -0.112 4.058 4.170 0.000 0.000 0.243 5 I C 2.750 178.899 176.117 0.054 0.000 1.085 5 I CA 1.366 62.733 61.300 0.111 0.000 1.422 5 I CB -0.095 38.002 38.000 0.162 0.000 1.165 5 I HN 0.417 nan 8.210 nan 0.000 0.440 6 S N 0.131 115.861 115.700 0.051 0.000 2.458 6 S HA 0.153 4.623 4.470 0.000 0.000 0.223 6 S C 1.779 176.385 174.600 0.010 0.000 1.019 6 S CA 0.579 58.798 58.200 0.032 0.000 0.937 6 S CB 0.395 63.617 63.200 0.037 0.000 0.788 6 S HN 0.593 nan 8.310 nan 0.000 0.511 7 G N 1.106 109.902 108.800 -0.007 0.000 2.159 7 G HA2 -0.254 3.706 3.960 0.000 0.000 0.256 7 G HA3 -0.254 3.706 3.960 0.000 0.000 0.256 7 G C -0.074 174.817 174.900 -0.015 0.000 0.977 7 G CA 0.439 45.527 45.100 -0.020 0.000 0.652 7 G HN 0.631 nan 8.290 nan 0.000 0.531 8 K N -0.267 120.129 120.400 -0.007 0.000 2.095 8 K HA 0.618 4.938 4.320 0.000 0.000 0.252 8 K C 0.597 177.192 176.600 -0.008 0.000 0.977 8 K CA -0.899 55.386 56.287 -0.004 0.000 0.900 8 K CB 2.030 34.533 32.500 0.006 0.000 1.060 8 K HN 0.009 nan 8.250 nan 0.000 0.449 9 V N 4.445 124.354 119.914 -0.007 0.000 2.485 9 V HA 0.046 4.166 4.120 0.000 0.000 0.287 9 V C -1.868 174.226 176.094 -0.000 0.000 1.022 9 V CA -1.202 61.093 62.300 -0.009 0.000 1.067 9 V CB -0.117 31.702 31.823 -0.007 0.000 0.967 9 V HN 0.694 nan 8.190 nan 0.000 0.479 10 P HA 0.241 nan 4.420 nan 0.000 0.271 10 P C 0.364 177.672 177.300 0.013 0.000 1.216 10 P CA -0.241 62.867 63.100 0.014 0.000 0.771 10 P CB 0.860 32.571 31.700 0.018 0.000 0.864 11 R N 2.232 122.742 120.500 0.017 0.000 2.119 11 R HA 0.042 4.382 4.340 0.000 0.000 0.222 11 R C 0.682 176.992 176.300 0.017 0.000 1.088 11 R CA 0.875 56.984 56.100 0.015 0.000 0.984 11 R CB 0.069 30.378 30.300 0.015 0.000 0.884 11 R HN 0.471 nan 8.270 nan 0.000 0.447 12 R N 1.215 121.729 120.500 0.024 0.000 2.585 12 R HA 0.255 4.595 4.340 0.000 0.000 0.278 12 R C -2.623 173.699 176.300 0.037 0.000 1.663 12 R CA -1.676 54.440 56.100 0.027 0.000 1.592 12 R CB 1.504 31.820 30.300 0.027 0.000 1.200 12 R HN 0.015 nan 8.270 nan 0.000 0.611 13 P HA 0.014 nan 4.420 nan 0.000 0.267 13 P C -0.091 177.241 177.300 0.052 0.000 1.205 13 P CA -0.024 63.099 63.100 0.038 0.000 0.765 13 P CB 1.262 32.972 31.700 0.018 0.000 0.828 14 V N 1.454 121.420 119.914 0.087 0.000 3.040 14 V HA 0.671 4.791 4.120 0.000 0.000 0.312 14 V C -0.947 175.229 176.094 0.138 0.000 1.115 14 V CA -1.304 61.055 62.300 0.097 0.000 0.998 14 V CB 2.124 34.007 31.823 0.100 0.000 1.042 14 V HN 0.305 nan 8.190 nan 0.000 0.433 15 L N 2.386 123.678 121.223 0.115 0.000 2.341 15 L HA 0.750 5.090 4.340 0.000 0.000 0.278 15 L C 0.252 177.207 176.870 0.140 0.000 1.005 15 L CA 0.105 55.023 54.840 0.131 0.000 0.818 15 L CB 1.842 43.943 42.059 0.068 0.000 1.259 15 L HN 1.050 nan 8.230 nan 0.000 0.418 16 S N 5.955 121.781 115.700 0.209 0.000 2.513 16 S HA 0.460 4.930 4.470 0.000 0.000 0.276 16 S C -1.613 173.043 174.600 0.094 0.000 1.254 16 S CA -1.190 57.087 58.200 0.129 0.000 1.053 16 S CB 0.872 64.160 63.200 0.147 0.000 0.958 16 S HN 0.637 nan 8.310 nan 0.000 0.491 17 P HA -0.027 nan 4.420 nan 0.000 0.230 17 P C 0.634 177.959 177.300 0.041 0.000 1.158 17 P CA 0.681 63.806 63.100 0.042 0.000 0.769 17 P CB 0.231 31.948 31.700 0.028 0.000 0.807 18 K N 0.563 120.991 120.400 0.046 0.000 2.056 18 K HA 0.031 4.351 4.320 0.000 0.000 0.205 18 K C 2.245 178.877 176.600 0.052 0.000 1.035 18 K CA 1.728 58.039 56.287 0.041 0.000 0.955 18 K CB -1.222 31.298 32.500 0.034 0.000 0.769 18 K HN 0.219 nan 8.250 nan 0.000 0.447 19 S N 0.727 116.477 115.700 0.082 0.000 2.527 19 S HA 0.046 4.516 4.470 0.000 0.000 0.222 19 S C 0.495 175.137 174.600 0.071 0.000 0.985 19 S CA -0.085 58.169 58.200 0.090 0.000 0.921 19 S CB -0.210 63.086 63.200 0.160 0.000 0.772 19 S HN 0.258 nan 8.310 nan 0.000 0.529 20 R N 0.703 121.248 120.500 0.075 0.000 3.516 20 R HA -0.113 4.227 4.340 0.000 0.000 0.271 20 R C -0.818 175.495 176.300 0.022 0.000 1.098 20 R CA 0.986 57.115 56.100 0.047 0.000 0.732 20 R CB -2.791 27.523 30.300 0.024 0.000 1.152 20 R HN 0.452 nan 8.270 nan 0.000 0.455 21 T N 0.530 115.108 114.554 0.041 0.000 2.908 21 T HA 0.546 4.897 4.350 0.000 0.000 0.290 21 T C 0.384 174.969 174.700 -0.193 0.000 1.034 21 T CA -0.759 61.266 62.100 -0.124 0.000 1.010 21 T CB 1.806 70.543 68.868 -0.218 0.000 1.068 21 T HN 0.027 nan 8.240 nan 0.000 0.481 22 I N 2.892 123.270 120.570 -0.321 0.000 2.428 22 I HA 0.432 4.602 4.170 0.000 0.000 0.289 22 I C -0.513 175.273 176.117 -0.551 0.000 1.019 22 I CA -0.142 61.011 61.300 -0.244 0.000 1.351 22 I CB 0.188 38.098 38.000 -0.149 0.000 1.412 22 I HN 0.560 nan 8.210 nan 0.000 0.513 23 F N 2.306 122.246 119.950 -0.016 0.000 2.629 23 F HA 0.338 4.865 4.527 0.000 0.000 0.316 23 F C 0.416 176.211 175.800 -0.008 0.000 1.081 23 F CA -1.120 56.870 58.000 -0.017 0.000 0.954 23 F CB 0.981 39.969 39.000 -0.020 0.000 1.337 23 F HN 0.307 nan 8.300 nan 0.000 0.474 24 E N 1.451 121.772 120.200 0.202 0.000 2.344 24 E HA 0.101 4.451 4.350 0.000 0.000 0.270 24 E C 0.911 177.583 176.600 0.120 0.000 1.021 24 E CA 0.135 56.608 56.400 0.122 0.000 0.887 24 E CB 1.166 30.919 29.700 0.088 0.000 0.997 24 E HN 0.569 nan 8.360 nan 0.000 0.429 25 K N 2.451 122.899 120.400 0.081 0.000 2.020 25 K HA -0.215 4.105 4.320 0.000 0.000 0.212 25 K C 1.644 178.268 176.600 0.040 0.000 1.050 25 K CA 1.957 58.278 56.287 0.057 0.000 0.929 25 K CB -0.206 32.319 32.500 0.041 0.000 0.714 25 K HN 0.623 nan 8.250 nan 0.000 0.443 26 S N 0.581 116.304 115.700 0.038 0.000 2.423 26 S HA -0.079 4.391 4.470 0.000 0.000 0.231 26 S C 2.038 176.658 174.600 0.034 0.000 1.014 26 S CA 0.794 59.012 58.200 0.029 0.000 0.965 26 S CB -0.415 62.801 63.200 0.026 0.000 0.785 26 S HN 0.298 nan 8.310 nan 0.000 0.495 27 L N 0.044 121.297 121.223 0.050 0.000 2.072 27 L HA 0.053 4.393 4.340 0.000 0.000 0.205 27 L C 2.597 179.487 176.870 0.035 0.000 1.079 27 L CA 0.857 55.733 54.840 0.061 0.000 0.752 27 L CB -0.589 41.523 42.059 0.090 0.000 0.906 27 L HN 0.310 nan 8.230 nan 0.000 0.436 28 L N 0.160 121.371 121.223 -0.020 0.000 2.046 28 L HA -0.190 4.150 4.340 0.000 0.000 0.208 28 L C 2.411 179.243 176.870 -0.063 0.000 1.077 28 L CA 1.768 56.506 54.840 -0.170 0.000 0.747 28 L CB -0.476 41.379 42.059 -0.341 0.000 0.896 28 L HN 0.199 nan 8.230 nan 0.000 0.432 29 E N -0.955 119.230 120.200 -0.026 0.000 2.110 29 E HA -0.309 4.041 4.350 0.000 0.000 0.193 29 E C 2.072 178.673 176.600 0.001 0.000 0.988 29 E CA 1.317 57.710 56.400 -0.012 0.000 0.804 29 E CB -0.177 29.521 29.700 -0.005 0.000 0.745 29 E HN 0.653 nan 8.360 nan 0.000 0.458 30 Q N 0.159 119.969 119.800 0.017 0.000 2.061 30 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 30 Q C 2.019 178.026 176.000 0.011 0.000 0.984 30 Q CA 1.515 57.328 55.803 0.016 0.000 0.846 30 Q CB -0.199 28.559 28.738 0.035 0.000 0.902 30 Q HN 0.359 nan 8.270 nan 0.000 0.421 31 Y N 0.104 120.365 120.300 -0.065 0.000 2.200 31 Y HA -0.207 4.343 4.550 -0.000 0.000 0.290 31 Y C 2.032 177.888 175.900 -0.075 0.000 1.137 31 Y CA 1.566 59.623 58.100 -0.072 0.000 1.163 31 Y CB -0.114 38.285 38.460 -0.102 0.000 0.988 31 Y HN -0.031 nan 8.280 nan 0.000 0.518 32 V N 0.601 120.537 119.914 0.036 0.000 2.343 32 V HA -0.326 3.794 4.120 0.000 0.000 0.247 32 V C 2.181 178.229 176.094 -0.078 0.000 1.051 32 V CA 2.324 64.612 62.300 -0.019 0.000 1.036 32 V CB -0.565 31.254 31.823 -0.007 0.000 0.654 32 V HN 0.339 nan 8.190 nan 0.000 0.451 33 K N -0.191 120.169 120.400 -0.066 0.000 2.103 33 K HA -0.197 4.123 4.320 0.000 0.000 0.207 33 K C 1.865 178.405 176.600 -0.100 0.000 1.048 33 K CA 1.790 58.037 56.287 -0.066 0.000 0.930 33 K CB -0.267 32.206 32.500 -0.046 0.000 0.716 33 K HN 0.457 nan 8.250 nan 0.000 0.444 34 D N -0.669 119.640 120.400 -0.152 0.000 2.149 34 D HA -0.089 4.551 4.640 0.000 0.000 0.201 34 D C 1.878 178.040 176.300 -0.230 0.000 0.972 34 D CA 1.683 55.570 54.000 -0.188 0.000 0.835 34 D CB 0.083 40.747 40.800 -0.226 0.000 0.966 34 D HN 0.384 nan 8.370 nan 0.000 0.476 35 T N -4.906 109.463 114.554 -0.308 0.000 2.954 35 T HA 0.360 4.710 4.350 0.000 0.000 0.252 35 T C 1.676 176.291 174.700 -0.141 0.000 0.983 35 T CA 0.705 62.640 62.100 -0.275 0.000 0.941 35 T CB 0.931 69.512 68.868 -0.478 0.000 1.141 35 T HN 0.141 nan 8.240 nan 0.000 0.500 36 G N 1.846 110.580 108.800 -0.109 0.000 2.162 36 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 36 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 36 G C -0.199 174.695 174.900 -0.009 0.000 0.976 36 G CA 0.166 45.237 45.100 -0.048 0.000 0.655 36 G HN 0.693 nan 8.290 nan 0.000 0.533 37 N N 0.097 118.811 118.700 0.023 0.000 2.312 37 N HA 0.416 5.156 4.740 0.000 0.000 0.296 37 N C -1.310 174.306 175.510 0.176 0.000 1.193 37 N CA -0.723 52.385 53.050 0.097 0.000 0.773 37 N CB 1.404 39.969 38.487 0.130 0.000 1.435 37 N HN 0.206 nan 8.380 nan 0.000 0.484 38 D N 1.298 121.750 120.400 0.087 0.000 2.390 38 D HA 0.090 4.730 4.640 0.000 0.000 0.249 38 D C -1.567 174.725 176.300 -0.014 0.000 1.144 38 D CA -1.276 52.727 54.000 0.004 0.000 0.880 38 D CB 1.517 42.318 40.800 0.001 0.000 1.182 38 D HN 0.234 nan 8.370 nan 0.000 0.451 39 P HA -0.010 nan 4.420 nan 0.000 0.229 39 P C 1.483 178.680 177.300 -0.172 0.000 1.160 39 P CA 0.570 63.327 63.100 -0.573 0.000 0.777 39 P CB 0.575 31.604 31.700 -1.119 0.000 0.814 40 I N -0.027 120.523 120.570 -0.034 0.000 2.729 40 I HA -0.055 4.115 4.170 0.000 0.000 0.256 40 I C 2.247 178.379 176.117 0.025 0.000 1.115 40 I CA 1.733 63.046 61.300 0.023 0.000 1.446 40 I CB -0.615 37.431 38.000 0.076 0.000 1.176 40 I HN -0.013 nan 8.210 nan 0.000 0.446 41 T N -3.160 111.414 114.554 0.033 0.000 3.044 41 T HA 0.158 4.508 4.350 0.000 0.000 0.250 41 T C 0.710 175.432 174.700 0.037 0.000 1.081 41 T CA 0.340 62.459 62.100 0.032 0.000 1.040 41 T CB -0.364 68.524 68.868 0.033 0.000 0.962 41 T HN 0.368 nan 8.240 nan 0.000 0.506 42 N N 1.011 119.741 118.700 0.049 0.000 2.778 42 N HA -0.160 4.580 4.740 0.000 0.000 0.249 42 N C -0.630 174.912 175.510 0.053 0.000 1.069 42 N CA 0.871 53.962 53.050 0.069 0.000 0.831 42 N CB -1.366 37.158 38.487 0.062 0.000 1.142 42 N HN 0.680 nan 8.380 nan 0.000 0.573 43 E N 0.593 120.818 120.200 0.042 0.000 2.374 43 E HA 0.228 4.578 4.350 0.000 0.000 0.260 43 E C -2.356 174.262 176.600 0.030 0.000 1.101 43 E CA -1.789 54.630 56.400 0.031 0.000 0.907 43 E CB 0.474 30.189 29.700 0.025 0.000 1.014 43 E HN 0.028 nan 8.360 nan 0.000 0.427 44 P HA -0.037 nan 4.420 nan 0.000 0.264 44 P C -1.156 176.152 177.300 0.012 0.000 1.183 44 P CA 0.289 63.397 63.100 0.014 0.000 0.763 44 P CB 0.352 32.057 31.700 0.008 0.000 0.807 45 L N 2.852 124.081 121.223 0.009 0.000 2.493 45 L HA 0.459 4.799 4.340 0.000 0.000 0.265 45 L C -0.787 176.081 176.870 -0.004 0.000 0.954 45 L CA -0.156 54.685 54.840 0.002 0.000 0.844 45 L CB 2.068 44.127 42.059 -0.002 0.000 1.302 45 L HN 0.139 nan 8.230 nan 0.000 0.405 46 S N 4.169 119.866 115.700 -0.006 0.000 2.578 46 S HA 0.431 4.901 4.470 0.000 0.000 0.283 46 S C 1.587 176.180 174.600 -0.011 0.000 1.195 46 S CA -0.367 57.828 58.200 -0.008 0.000 1.050 46 S CB 1.172 64.368 63.200 -0.005 0.000 1.012 46 S HN 0.719 nan 8.310 nan 0.000 0.511 47 I N 0.156 120.719 120.570 -0.012 0.000 2.335 47 I HA -0.134 4.036 4.170 0.000 0.000 0.251 47 I C 1.443 177.556 176.117 -0.006 0.000 1.129 47 I CA 1.497 62.789 61.300 -0.012 0.000 1.402 47 I CB -0.398 37.594 38.000 -0.012 0.000 1.069 47 I HN 0.464 nan 8.210 nan 0.000 0.424 48 E N 1.402 121.599 120.200 -0.004 0.000 2.338 48 E HA -0.125 4.225 4.350 0.000 0.000 0.197 48 E C 1.864 178.465 176.600 0.002 0.000 1.007 48 E CA 0.878 57.278 56.400 -0.000 0.000 0.849 48 E CB -0.181 29.518 29.700 -0.001 0.000 0.774 48 E HN 0.641 nan 8.360 nan 0.000 0.506 49 E N 0.057 120.258 120.200 0.002 0.000 2.371 49 E HA 0.031 4.381 4.350 0.000 0.000 0.194 49 E C 0.111 176.716 176.600 0.009 0.000 1.012 49 E CA -0.079 56.325 56.400 0.005 0.000 0.860 49 E CB 0.192 29.895 29.700 0.004 0.000 0.811 49 E HN 0.282 nan 8.360 nan 0.000 0.502 50 I N 2.063 122.637 120.570 0.006 0.000 2.618 50 I HA -0.045 4.125 4.170 0.000 0.000 0.284 50 I C -0.074 176.056 176.117 0.022 0.000 1.146 50 I CA -0.129 61.179 61.300 0.013 0.000 1.425 50 I CB 0.811 38.812 38.000 0.003 0.000 1.383 50 I HN -0.217 nan 8.210 nan 0.000 0.562 51 V N 6.513 126.447 119.914 0.034 0.000 2.333 51 V HA 0.148 4.268 4.120 0.000 0.000 0.274 51 V C 0.310 176.425 176.094 0.035 0.000 1.028 51 V CA -0.606 61.713 62.300 0.031 0.000 0.851 51 V CB 1.052 32.894 31.823 0.031 0.000 1.000 51 V HN 0.700 nan 8.190 nan 0.000 0.456 52 E N 4.856 125.072 120.200 0.027 0.000 2.223 52 E HA 0.349 4.699 4.350 0.000 0.000 0.282 52 E C -0.514 176.100 176.600 0.023 0.000 1.046 52 E CA -0.500 55.916 56.400 0.028 0.000 0.857 52 E CB 0.745 30.458 29.700 0.022 0.000 1.055 52 E HN 0.625 nan 8.360 nan 0.000 0.409 53 I N 4.388 124.973 120.570 0.025 0.000 2.529 53 I HA 0.036 4.206 4.170 0.000 0.000 0.284 53 I C -0.209 175.917 176.117 0.014 0.000 1.082 53 I CA -0.464 60.847 61.300 0.018 0.000 1.406 53 I CB 1.181 39.191 38.000 0.018 0.000 1.405 53 I HN 0.304 nan 8.210 nan 0.000 0.548 54 V N 7.677 127.598 119.914 0.011 0.000 2.407 54 V HA 0.314 4.434 4.120 0.000 0.000 0.278 54 V C -1.239 174.859 176.094 0.007 0.000 1.037 54 V CA -1.062 61.244 62.300 0.009 0.000 0.900 54 V CB 0.704 32.531 31.823 0.007 0.000 0.983 54 V HN 0.740 nan 8.190 nan 0.000 0.459 55 P HA 0.000 nan 4.420 nan 0.000 0.216 55 P CA 0.000 63.102 63.100 0.004 0.000 0.800 55 P CB 0.000 31.703 31.700 0.004 0.000 0.726