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 2pdd_1_A DATA FIRST_RESID 1 DATA SEQUENCE VIAMPSVRKY AREKGVDIRL VQGTGKNGRV LKEDIDAFLA GGA 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 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 1 V C 0.000 176.092 176.094 -0.003 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 I N 1.643 122.211 120.570 -0.003 0.000 3.045 2 I HA -0.149 4.018 4.170 -0.005 0.000 0.288 2 I C 0.685 176.799 176.117 -0.004 0.000 1.238 2 I CA -0.313 60.985 61.300 -0.004 0.000 1.396 2 I CB -0.393 37.604 38.000 -0.005 0.000 1.355 2 I HN -0.354 7.854 8.210 -0.003 0.000 0.601 3 A N 2.385 125.202 122.820 -0.004 0.000 2.475 3 A HA -0.127 4.191 4.320 -0.004 0.000 0.239 3 A C 0.319 177.902 177.584 -0.001 0.000 1.087 3 A CA 0.401 52.436 52.037 -0.003 0.000 0.779 3 A CB 0.851 19.849 19.000 -0.003 0.000 1.036 3 A HN -0.099 8.048 8.150 -0.006 0.000 0.506 4 M N -1.674 117.926 119.600 -0.001 0.000 2.245 4 M HA 0.000 4.480 4.480 0.000 0.000 0.330 4 M C -0.518 175.786 176.300 0.005 0.000 1.098 4 M CA -0.256 55.044 55.300 0.001 0.000 1.172 4 M CB -0.371 32.228 32.600 -0.001 0.000 1.467 4 M HN 0.333 8.622 8.290 -0.003 0.000 0.454 5 P HA -0.176 4.249 4.420 0.009 0.000 0.216 5 P C 1.350 178.662 177.300 0.019 0.000 1.153 5 P CA 2.593 65.699 63.100 0.010 0.000 0.848 5 P CB -0.102 31.602 31.700 0.007 0.000 0.787 6 S N -2.398 113.311 115.700 0.016 0.000 2.423 6 S HA -0.279 4.207 4.470 0.028 0.000 0.238 6 S C 2.027 176.650 174.600 0.038 0.000 1.028 6 S CA 2.996 61.210 58.200 0.023 0.000 1.000 6 S CB -0.527 62.679 63.200 0.010 0.000 0.797 6 S HN 0.254 8.570 8.310 0.010 0.000 0.487 7 V N 0.341 120.273 119.914 0.030 0.000 2.500 7 V HA -0.194 3.947 4.120 0.035 0.000 0.243 7 V C 0.813 176.962 176.094 0.092 0.000 1.039 7 V CA 2.003 64.329 62.300 0.043 0.000 1.053 7 V CB -0.368 31.461 31.823 0.010 0.000 0.695 7 V HN -0.696 7.362 8.190 0.018 0.143 0.463 8 R N 0.887 121.419 120.500 0.053 0.000 2.081 8 R HA -0.485 3.878 4.340 0.039 0.000 0.235 8 R C 2.208 178.535 176.300 0.046 0.000 1.131 8 R CA 4.199 60.323 56.100 0.040 0.000 0.960 8 R CB -0.116 30.191 30.300 0.012 0.000 0.856 8 R HN -0.546 7.676 8.270 0.033 0.067 0.436 9 K N -1.944 118.485 120.400 0.049 0.000 2.113 9 K HA -0.433 3.892 4.320 0.008 0.000 0.208 9 K C 1.966 178.594 176.600 0.047 0.000 1.047 9 K CA 3.812 60.120 56.287 0.036 0.000 0.928 9 K CB -0.370 32.154 32.500 0.040 0.000 0.716 9 K HN 0.172 8.450 8.250 0.046 0.000 0.446 10 Y N -0.351 119.940 120.300 -0.015 0.000 2.114 10 Y HA -0.458 4.088 4.550 -0.007 0.000 0.284 10 Y C 0.813 176.703 175.900 -0.017 0.000 1.143 10 Y CA 2.929 61.022 58.100 -0.011 0.000 1.135 10 Y CB -0.326 38.130 38.460 -0.008 0.000 0.980 10 Y HN -0.869 7.531 8.280 0.214 0.008 0.499 11 A N -1.851 120.945 122.820 -0.040 0.000 1.927 11 A HA -0.472 3.694 4.320 -0.257 0.000 0.220 11 A C 2.357 179.809 177.584 -0.220 0.000 1.185 11 A CA 3.088 55.025 52.037 -0.166 0.000 0.639 11 A CB -0.941 18.036 19.000 -0.039 0.000 0.820 11 A HN -0.486 7.797 8.150 0.222 0.000 0.451 12 R N -2.603 117.813 120.500 -0.140 0.000 2.066 12 R HA -0.346 3.933 4.340 -0.101 0.000 0.232 12 R C 2.894 179.111 176.300 -0.138 0.000 1.131 12 R CA 3.112 59.145 56.100 -0.112 0.000 0.955 12 R CB -0.173 30.089 30.300 -0.064 0.000 0.851 12 R HN -0.398 7.734 8.270 -0.086 0.087 0.432 13 E N -1.012 119.088 120.200 -0.167 0.000 2.035 13 E HA -0.277 4.015 4.350 -0.096 0.000 0.204 13 E C 1.984 178.477 176.600 -0.178 0.000 1.025 13 E CA 2.538 58.844 56.400 -0.156 0.000 0.835 13 E CB -0.139 29.464 29.700 -0.162 0.000 0.764 13 E HN -0.141 8.050 8.360 -0.161 0.072 0.457 14 K N -3.839 116.384 120.400 -0.296 0.000 2.296 14 K HA -0.039 4.201 4.320 -0.133 0.000 0.200 14 K C 0.648 177.171 176.600 -0.129 0.000 1.048 14 K CA 0.284 56.449 56.287 -0.204 0.000 0.966 14 K CB 0.605 32.948 32.500 -0.263 0.000 0.754 14 K HN -0.605 7.352 8.250 -0.488 0.000 0.466 15 G N 0.808 109.519 108.800 -0.148 0.000 2.894 15 G HA2 -0.303 3.654 3.960 -0.088 0.000 0.263 15 G HA3 -0.303 3.625 3.960 -0.052 0.000 0.263 15 G C -1.636 173.227 174.900 -0.062 0.000 1.013 15 G CA -0.180 44.869 45.100 -0.084 0.000 1.226 15 G HN -0.211 7.835 8.290 -0.211 0.117 0.563 16 V N 2.376 122.218 119.914 -0.121 0.000 2.711 16 V HA 0.059 4.116 4.120 -0.105 0.000 0.304 16 V C -1.398 174.520 176.094 -0.293 0.000 1.097 16 V CA -1.398 60.780 62.300 -0.202 0.000 0.906 16 V CB 3.840 35.523 31.823 -0.233 0.000 1.015 16 V HN -0.213 7.806 8.190 -0.142 0.086 0.427 17 D N 7.491 127.692 120.400 -0.331 0.000 2.348 17 D HA 0.013 4.554 4.640 -0.165 0.000 0.259 17 D C 0.880 176.980 176.300 -0.334 0.000 1.296 17 D CA -0.148 53.703 54.000 -0.249 0.000 0.931 17 D CB 0.266 40.978 40.800 -0.146 0.000 1.067 17 D HN 0.145 8.333 8.370 -0.304 0.000 0.503 18 I N 6.321 126.756 120.570 -0.224 0.000 2.185 18 I HA -0.520 3.518 4.170 -0.220 0.000 0.246 18 I C 0.934 176.969 176.117 -0.136 0.000 1.088 18 I CA 2.712 63.906 61.300 -0.176 0.000 1.347 18 I CB 0.408 38.356 38.000 -0.087 0.000 1.041 18 I HN 0.063 8.173 8.210 -0.167 0.000 0.415 19 R N -2.090 118.351 120.500 -0.098 0.000 2.112 19 R HA -0.362 3.956 4.340 -0.036 0.000 0.242 19 R C 1.235 177.513 176.300 -0.037 0.000 1.137 19 R CA 2.886 58.955 56.100 -0.052 0.000 0.944 19 R CB -0.126 30.152 30.300 -0.036 0.000 0.857 19 R HN -0.424 7.900 8.270 -0.097 -0.112 0.435 20 L N -2.887 118.307 121.223 -0.049 0.000 2.079 20 L HA -0.219 4.160 4.340 0.064 0.000 0.210 20 L C 0.830 177.759 176.870 0.098 0.000 1.081 20 L CA 1.556 56.424 54.840 0.045 0.000 0.752 20 L CB -0.272 41.858 42.059 0.118 0.000 0.896 20 L HN -0.745 7.626 8.230 -0.089 -0.195 0.433 21 V N -1.746 118.152 119.914 -0.026 0.000 2.814 21 V HA -0.318 4.015 4.120 0.354 0.000 0.307 21 V C -0.611 175.539 176.094 0.094 0.000 1.089 21 V CA 1.517 63.874 62.300 0.095 0.000 1.212 21 V CB 0.266 32.065 31.823 -0.040 0.000 0.912 21 V HN -0.910 7.051 8.190 -0.205 0.105 0.497 22 Q N 5.505 125.380 119.800 0.125 0.000 3.394 22 Q HA 0.136 4.508 4.340 0.053 0.000 0.285 22 Q C -1.075 174.964 176.000 0.064 0.000 0.866 22 Q CA -0.962 54.886 55.803 0.075 0.000 0.844 22 Q CB 0.703 29.484 28.738 0.071 0.000 1.472 22 Q HN 0.098 8.477 8.270 0.182 0.000 0.401 23 G N 3.492 112.326 108.800 0.057 0.000 2.586 23 G HA2 0.032 4.021 3.960 0.048 0.000 0.199 23 G HA3 0.032 4.240 3.960 0.042 -0.224 0.199 23 G C 0.480 175.397 174.900 0.028 0.000 1.614 23 G CA 1.070 46.197 45.100 0.044 0.000 0.921 23 G HN 0.179 8.653 8.290 0.055 -0.151 0.428 24 T N 0.929 115.495 114.554 0.020 0.000 2.894 24 T HA -0.040 4.318 4.350 0.013 0.000 0.258 24 T C 0.834 175.542 174.700 0.013 0.000 1.043 24 T CA 0.696 62.804 62.100 0.013 0.000 1.141 24 T CB 0.909 69.782 68.868 0.008 0.000 0.873 24 T HN -0.562 7.881 8.240 0.019 -0.192 0.449 25 G N 1.138 109.946 108.800 0.013 0.000 2.552 25 G HA2 0.114 4.081 3.960 0.013 0.000 0.288 25 G HA3 0.114 4.173 3.960 0.008 -0.095 0.288 25 G C -1.825 173.081 174.900 0.011 0.000 1.358 25 G CA 0.097 45.203 45.100 0.011 0.000 1.305 25 G HN -0.696 7.602 8.290 0.013 0.000 0.602 26 K N 3.459 123.866 120.400 0.013 0.000 3.322 26 K HA -0.121 4.203 4.320 0.008 0.000 0.291 26 K C -1.475 175.126 176.600 0.002 0.000 1.131 26 K CA 0.097 56.389 56.287 0.009 0.000 1.185 26 K CB -1.678 30.830 32.500 0.013 0.000 1.338 26 K HN 0.352 8.611 8.250 0.015 0.000 0.380 27 N N -0.772 117.929 118.700 0.001 0.000 3.600 27 N HA 0.030 4.768 4.740 -0.003 0.000 0.348 27 N C 0.296 175.805 175.510 -0.002 0.000 1.649 27 N CA -0.487 52.562 53.050 -0.001 0.000 0.710 27 N CB 0.535 39.022 38.487 0.001 0.000 2.380 27 N HN -0.185 8.070 8.380 0.003 0.126 0.631 28 G N -3.530 105.268 108.800 -0.002 0.000 2.564 28 G HA2 -0.273 3.719 3.960 -0.003 0.000 0.217 28 G HA3 -0.273 3.740 3.960 -0.002 -0.055 0.217 28 G C 0.421 175.320 174.900 -0.003 0.000 1.120 28 G CA 1.419 46.518 45.100 -0.003 0.000 0.752 28 G HN 0.319 8.608 8.290 -0.002 0.000 0.558 29 R N -1.495 119.004 120.500 -0.001 0.000 2.702 29 R HA 0.193 4.531 4.340 -0.003 0.000 0.314 29 R C -1.403 174.897 176.300 -0.001 0.000 1.152 29 R CA -1.702 54.397 56.100 -0.001 0.000 1.097 29 R CB -1.062 29.238 30.300 0.000 0.000 1.343 29 R HN -0.190 8.170 8.270 -0.001 -0.090 0.575 30 V N 1.312 121.225 119.914 -0.003 0.000 2.461 30 V HA -0.013 4.343 4.120 0.002 -0.235 0.275 30 V C -0.621 175.468 176.094 -0.008 0.000 1.047 30 V CA -0.575 61.723 62.300 -0.002 0.000 0.955 30 V CB 0.053 31.873 31.823 -0.004 0.000 0.988 30 V HN -0.583 7.515 8.190 -0.003 0.089 0.471 31 L N 7.455 128.672 121.223 -0.010 0.000 2.416 31 L HA 0.238 4.563 4.340 -0.025 0.000 0.263 31 L C 0.831 177.675 176.870 -0.044 0.000 1.065 31 L CA -1.068 53.758 54.840 -0.024 0.000 0.798 31 L CB 1.366 43.413 42.059 -0.020 0.000 1.267 31 L HN -0.420 8.055 8.230 -0.003 -0.247 0.467 32 K N 0.177 120.534 120.400 -0.072 0.000 2.155 32 K HA -0.219 4.002 4.320 -0.164 0.000 0.203 32 K C 1.867 178.373 176.600 -0.156 0.000 1.052 32 K CA 3.001 59.201 56.287 -0.145 0.000 0.948 32 K CB 0.022 32.429 32.500 -0.155 0.000 0.728 32 K HN 0.320 8.533 8.250 -0.061 0.000 0.448 33 E N -2.849 117.299 120.200 -0.087 0.000 2.481 33 E HA -0.158 4.146 4.350 -0.077 0.000 0.195 33 E C 1.451 178.046 176.600 -0.010 0.000 1.047 33 E CA 1.868 58.235 56.400 -0.055 0.000 0.867 33 E CB -0.660 29.020 29.700 -0.033 0.000 0.858 33 E HN 0.275 8.581 8.360 -0.068 0.014 0.513 34 D N 1.064 121.461 120.400 -0.005 0.000 2.084 34 D HA -0.198 4.467 4.640 0.041 0.000 0.196 34 D C 1.918 178.270 176.300 0.087 0.000 0.985 34 D CA 3.182 57.203 54.000 0.035 0.000 0.826 34 D CB -0.104 40.708 40.800 0.021 0.000 0.978 34 D HN -0.825 7.394 8.370 -0.028 0.134 0.456 35 I N -2.301 118.318 120.570 0.081 0.000 2.500 35 I HA -0.432 3.850 4.170 0.187 0.000 0.252 35 I C 1.308 177.582 176.117 0.262 0.000 1.142 35 I CA 3.217 64.626 61.300 0.182 0.000 1.451 35 I CB -0.279 37.859 38.000 0.231 0.000 1.093 35 I HN -0.934 7.292 8.210 0.028 0.000 0.430 36 D N 0.272 120.752 120.400 0.133 0.000 2.133 36 D HA -0.371 4.419 4.640 0.251 0.000 0.195 36 D C 1.697 178.088 176.300 0.151 0.000 0.997 36 D CA 3.637 57.718 54.000 0.136 0.000 0.840 36 D CB 0.227 41.026 40.800 -0.001 0.000 0.947 36 D HN -0.642 7.736 8.370 0.013 0.000 0.452 37 A N -2.222 120.672 122.820 0.123 0.000 1.968 37 A HA -0.197 4.164 4.320 0.067 0.000 0.217 37 A C 1.557 179.216 177.584 0.126 0.000 1.169 37 A CA 2.574 54.670 52.037 0.098 0.000 0.638 37 A CB -0.762 18.281 19.000 0.071 0.000 0.812 37 A HN -0.668 7.539 8.150 0.104 0.006 0.446 38 F N 0.530 120.509 119.950 0.048 0.000 2.024 38 F HA -0.452 4.094 4.527 0.032 0.000 0.296 38 F C 1.372 177.195 175.800 0.038 0.000 1.137 38 F CA 3.677 61.703 58.000 0.043 0.000 1.200 38 F CB 0.066 39.100 39.000 0.057 0.000 0.954 38 F HN -0.893 7.479 8.300 0.321 0.120 0.497 39 L N -2.371 118.996 121.223 0.240 0.000 2.072 39 L HA -0.320 3.979 4.340 -0.068 0.000 0.205 39 L C 1.775 178.648 176.870 0.005 0.000 1.079 39 L CA 2.462 57.351 54.840 0.081 0.000 0.752 39 L CB 0.006 42.185 42.059 0.199 0.000 0.906 39 L HN -0.694 7.815 8.230 0.464 0.000 0.436 40 A N -0.955 121.895 122.820 0.051 0.000 1.915 40 A HA -0.457 3.881 4.320 0.030 0.000 0.220 40 A C 2.440 180.012 177.584 -0.019 0.000 1.198 40 A CA 2.977 55.028 52.037 0.024 0.000 0.647 40 A CB -0.933 18.090 19.000 0.038 0.000 0.825 40 A HN -0.446 7.769 8.150 0.108 0.000 0.456 41 G N -3.481 105.288 108.800 -0.051 0.000 2.503 41 G HA2 -0.385 3.546 3.960 -0.048 0.000 0.221 41 G HA3 -0.385 3.510 3.960 -0.109 0.000 0.221 41 G C 0.569 175.421 174.900 -0.079 0.000 1.131 41 G CA 1.094 46.149 45.100 -0.075 0.000 0.756 41 G HN -0.316 7.942 8.290 -0.049 0.002 0.572 42 G N 0.499 109.240 108.800 -0.098 0.000 4.163 42 G HA2 -0.365 3.588 3.960 -0.065 0.000 0.300 42 G HA3 -0.365 3.564 3.960 -0.052 0.000 0.300 42 G C -1.629 173.213 174.900 -0.096 0.000 1.488 42 G CA -0.025 45.029 45.100 -0.076 0.000 1.052 42 G HN 0.102 8.191 8.290 -0.121 0.128 0.687 43 A N 0.000 122.775 122.820 -0.076 0.000 2.254 43 A HA 0.000 4.263 4.320 -0.095 0.000 0.244 43 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 43 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 43 A HN 0.000 8.113 8.150 -0.061 0.000 0.486