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 2k6s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSLTYEEVLQ ELVKHKELLR RKDTHIRELE DYIDNLLVRV M 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 1 G C 0.000 174.912 174.900 0.019 0.000 0.946 1 G CA 0.000 45.110 45.100 0.017 0.000 0.502 2 S N 0.717 116.427 115.700 0.016 0.000 2.483 2 S HA 0.177 4.655 4.470 0.014 0.000 0.221 2 S C 0.469 175.081 174.600 0.020 0.000 1.030 2 S CA 0.202 58.410 58.200 0.014 0.000 0.925 2 S CB 0.781 63.985 63.200 0.006 0.000 0.795 2 S HN -0.130 8.188 8.310 0.013 0.000 0.511 3 L N -0.848 120.388 121.223 0.022 0.000 2.436 3 L HA 0.111 4.467 4.340 0.026 0.000 0.244 3 L C -1.222 175.672 176.870 0.039 0.000 1.396 3 L CA 0.693 55.550 54.840 0.027 0.000 1.217 3 L CB -2.214 39.858 42.059 0.023 0.000 1.420 3 L HN -0.207 8.034 8.230 0.019 0.000 0.434 4 T N -1.695 112.891 114.554 0.053 0.000 2.606 4 T HA 0.176 4.572 4.350 0.076 0.000 0.289 4 T C -0.289 174.494 174.700 0.138 0.000 1.113 4 T CA -2.327 59.824 62.100 0.085 0.000 1.106 4 T CB 0.917 69.834 68.868 0.082 0.000 1.611 4 T HN -0.006 8.207 8.240 0.046 0.054 0.471 5 Y N 2.048 122.352 120.300 0.007 0.000 2.029 5 Y HA -0.484 4.071 4.550 0.008 0.000 0.269 5 Y C 1.369 177.275 175.900 0.010 0.000 1.201 5 Y CA 2.700 60.805 58.100 0.008 0.000 1.115 5 Y CB -0.350 38.114 38.460 0.006 0.000 0.945 5 Y HN 0.353 8.773 8.280 0.234 0.000 0.497 6 E N -2.797 117.357 120.200 -0.078 0.000 2.219 6 E HA -0.450 3.690 4.350 -0.349 0.000 0.198 6 E C 2.319 178.867 176.600 -0.088 0.000 0.998 6 E CA 2.815 59.108 56.400 -0.177 0.000 0.818 6 E CB -0.657 28.985 29.700 -0.097 0.000 0.741 6 E HN 0.168 8.553 8.360 0.042 0.000 0.477 7 E N -0.594 119.598 120.200 -0.014 0.000 2.033 7 E HA -0.192 4.153 4.350 -0.008 0.000 0.189 7 E C 2.382 178.995 176.600 0.021 0.000 0.979 7 E CA 2.606 59.010 56.400 0.006 0.000 0.802 7 E CB 0.220 29.935 29.700 0.025 0.000 0.763 7 E HN -0.196 8.020 8.360 0.019 0.156 0.449 8 V N 1.551 121.499 119.914 0.057 0.000 2.453 8 V HA -0.342 4.075 4.120 0.073 -0.253 0.252 8 V C 2.129 178.259 176.094 0.060 0.000 1.068 8 V CA 3.195 65.542 62.300 0.078 0.000 1.070 8 V CB -0.464 31.433 31.823 0.123 0.000 0.664 8 V HN -0.337 7.900 8.190 0.078 0.000 0.461 9 L N -0.749 120.479 121.223 0.008 0.000 1.976 9 L HA -0.473 3.874 4.340 0.011 0.000 0.209 9 L C 1.949 178.817 176.870 -0.004 0.000 1.071 9 L CA 3.774 58.598 54.840 -0.026 0.000 0.746 9 L CB -0.797 41.176 42.059 -0.143 0.000 0.890 9 L HN -0.661 7.527 8.230 -0.023 0.029 0.432 10 Q N -2.463 117.327 119.800 -0.016 0.000 2.173 10 Q HA -0.462 3.869 4.340 -0.014 0.000 0.208 10 Q C 2.896 178.908 176.000 0.018 0.000 0.989 10 Q CA 3.298 59.097 55.803 -0.007 0.000 0.872 10 Q CB -0.763 27.967 28.738 -0.014 0.000 0.909 10 Q HN -0.104 8.145 8.270 -0.035 0.000 0.420 11 E N -0.690 119.540 120.200 0.050 0.000 2.051 11 E HA -0.341 4.040 4.350 0.051 0.000 0.192 11 E C 2.223 178.934 176.600 0.186 0.000 0.991 11 E CA 2.904 59.372 56.400 0.113 0.000 0.799 11 E CB -0.520 29.279 29.700 0.164 0.000 0.748 11 E HN -0.681 7.692 8.360 0.045 0.014 0.449 12 L N -0.180 121.123 121.223 0.134 0.000 2.021 12 L HA -0.316 4.104 4.340 0.133 0.000 0.215 12 L C 2.198 179.128 176.870 0.099 0.000 1.074 12 L CA 3.149 58.057 54.840 0.113 0.000 0.760 12 L CB -0.804 41.293 42.059 0.065 0.000 0.889 12 L HN -0.614 7.676 8.230 0.099 0.000 0.433 13 V N -1.860 118.088 119.914 0.057 0.000 2.548 13 V HA -0.524 3.619 4.120 0.038 0.000 0.249 13 V C 1.290 177.400 176.094 0.026 0.000 1.055 13 V CA 3.873 66.194 62.300 0.034 0.000 1.065 13 V CB -0.520 31.311 31.823 0.012 0.000 0.681 13 V HN -0.583 7.634 8.190 0.045 0.000 0.462 14 K N 0.903 121.308 120.400 0.008 0.000 1.991 14 K HA -0.388 4.208 4.320 -0.053 -0.308 0.212 14 K C 2.218 178.772 176.600 -0.077 0.000 1.049 14 K CA 3.533 59.781 56.287 -0.065 0.000 0.932 14 K CB -0.302 32.114 32.500 -0.141 0.000 0.717 14 K HN -0.304 7.845 8.250 0.024 0.116 0.441 15 H N -2.199 116.876 119.070 0.008 0.000 2.352 15 H HA -0.266 4.296 4.556 0.010 0.000 0.299 15 H C 2.332 177.666 175.328 0.010 0.000 1.097 15 H CA 3.969 60.023 56.048 0.010 0.000 1.311 15 H CB 0.010 29.778 29.762 0.010 0.000 1.377 15 H HN 0.122 8.435 8.280 0.056 0.000 0.504 16 K N -0.686 119.793 120.400 0.132 0.000 1.987 16 K HA -0.409 3.956 4.320 0.075 0.000 0.216 16 K C 2.431 179.060 176.600 0.048 0.000 1.051 16 K CA 3.708 60.039 56.287 0.074 0.000 0.942 16 K CB -0.027 32.505 32.500 0.054 0.000 0.722 16 K HN -0.208 8.121 8.250 0.148 0.010 0.444 17 E N -1.072 119.147 120.200 0.032 0.000 2.153 17 E HA -0.275 4.087 4.350 0.021 0.000 0.194 17 E C 2.158 178.770 176.600 0.021 0.000 0.988 17 E CA 2.906 59.318 56.400 0.020 0.000 0.811 17 E CB -0.309 29.396 29.700 0.008 0.000 0.746 17 E HN -0.187 8.191 8.360 0.029 0.000 0.466 18 L N -0.121 121.111 121.223 0.016 0.000 2.131 18 L HA -0.291 4.056 4.340 0.011 0.000 0.210 18 L C 2.748 179.640 176.870 0.036 0.000 1.092 18 L CA 2.794 57.643 54.840 0.014 0.000 0.759 18 L CB -0.156 41.892 42.059 -0.017 0.000 0.903 18 L HN 0.055 8.202 8.230 0.011 0.090 0.435 19 L N -2.808 118.444 121.223 0.049 0.000 2.313 19 L HA -0.285 4.084 4.340 0.048 0.000 0.214 19 L C 2.155 179.049 176.870 0.040 0.000 1.119 19 L CA 2.335 57.204 54.840 0.049 0.000 0.809 19 L CB -0.418 41.673 42.059 0.054 0.000 0.933 19 L HN -0.071 8.077 8.230 0.055 0.114 0.449 20 R N -0.795 119.727 120.500 0.036 0.000 2.052 20 R HA -0.253 4.103 4.340 0.028 0.000 0.226 20 R C 2.127 178.449 176.300 0.035 0.000 1.145 20 R CA 3.522 59.640 56.100 0.030 0.000 0.952 20 R CB -0.302 30.012 30.300 0.023 0.000 0.847 20 R HN -0.672 7.469 8.270 0.036 0.150 0.431 21 R N -0.830 119.693 120.500 0.039 0.000 2.096 21 R HA -0.356 4.007 4.340 0.039 0.000 0.240 21 R C 1.841 178.194 176.300 0.088 0.000 1.139 21 R CA 3.482 59.614 56.100 0.053 0.000 0.952 21 R CB -0.201 30.133 30.300 0.055 0.000 0.854 21 R HN 0.042 8.332 8.270 0.033 0.000 0.436 22 K N -2.339 118.107 120.400 0.078 0.000 2.089 22 K HA -0.362 4.015 4.320 0.095 0.000 0.210 22 K C 2.193 178.845 176.600 0.087 0.000 1.048 22 K CA 3.556 59.891 56.287 0.079 0.000 0.926 22 K CB -0.445 32.083 32.500 0.047 0.000 0.714 22 K HN -0.579 7.707 8.250 0.060 0.000 0.448 23 D N -2.501 117.937 120.400 0.064 0.000 2.162 23 D HA -0.093 4.578 4.640 0.053 0.000 0.203 23 D C 2.145 178.480 176.300 0.059 0.000 0.967 23 D CA 2.983 57.015 54.000 0.053 0.000 0.840 23 D CB 0.159 40.980 40.800 0.035 0.000 0.972 23 D HN -0.610 7.786 8.370 0.054 0.006 0.482 24 T N 1.652 116.239 114.554 0.055 0.000 2.881 24 T HA -0.270 4.089 4.350 0.016 0.000 0.270 24 T C 1.846 176.571 174.700 0.042 0.000 1.068 24 T CA 4.357 66.475 62.100 0.030 0.000 1.131 24 T CB -0.272 68.601 68.868 0.008 0.000 0.871 24 T HN -0.206 7.978 8.240 0.054 0.089 0.479 25 H N 2.990 122.074 119.070 0.023 0.000 2.307 25 H HA -0.108 4.476 4.556 0.047 0.000 0.303 25 H C 1.962 177.313 175.328 0.038 0.000 1.073 25 H CA 4.397 60.467 56.048 0.036 0.000 1.338 25 H CB 0.417 30.198 29.762 0.031 0.000 1.389 25 H HN -0.054 8.207 8.280 0.186 0.130 0.503 26 I N -4.505 116.181 120.570 0.195 0.000 2.567 26 I HA -0.316 3.934 4.170 0.133 0.000 0.257 26 I C 1.777 177.940 176.117 0.077 0.000 1.184 26 I CA 3.076 64.446 61.300 0.117 0.000 1.451 26 I CB -0.749 37.292 38.000 0.068 0.000 1.089 26 I HN -0.747 7.570 8.210 0.178 0.000 0.441 27 R N 0.135 120.669 120.500 0.057 0.000 2.066 27 R HA -0.254 4.093 4.340 0.012 0.000 0.224 27 R C 1.930 178.223 176.300 -0.012 0.000 1.122 27 R CA 3.215 59.325 56.100 0.016 0.000 0.974 27 R CB 0.193 30.497 30.300 0.006 0.000 0.871 27 R HN -0.245 7.933 8.270 0.072 0.135 0.435 28 E N -0.758 119.434 120.200 -0.013 0.000 2.072 28 E HA -0.199 4.076 4.350 -0.125 0.000 0.190 28 E C 2.844 179.410 176.600 -0.056 0.000 0.982 28 E CA 2.449 58.806 56.400 -0.070 0.000 0.803 28 E CB -0.697 28.964 29.700 -0.065 0.000 0.755 28 E HN -0.067 8.186 8.360 0.009 0.113 0.453 29 L N -0.351 120.944 121.223 0.119 0.000 2.191 29 L HA -0.271 4.392 4.340 0.537 0.000 0.212 29 L C 1.440 178.393 176.870 0.138 0.000 1.103 29 L CA 3.239 58.236 54.840 0.261 0.000 0.769 29 L CB 0.028 42.252 42.059 0.275 0.000 0.908 29 L HN 0.506 8.710 8.230 0.135 0.107 0.438 30 E N -1.663 118.564 120.200 0.044 0.000 2.204 30 E HA -0.347 4.028 4.350 0.042 0.000 0.194 30 E C 2.136 178.715 176.600 -0.035 0.000 0.989 30 E CA 2.894 59.303 56.400 0.014 0.000 0.824 30 E CB -0.753 28.948 29.700 0.003 0.000 0.756 30 E HN -0.395 7.853 8.360 0.037 0.134 0.477 31 D N -0.803 119.513 120.400 -0.141 0.000 2.123 31 D HA -0.191 4.367 4.640 -0.136 0.000 0.200 31 D C 2.117 178.304 176.300 -0.188 0.000 0.976 31 D CA 3.461 57.327 54.000 -0.225 0.000 0.831 31 D CB 0.316 40.881 40.800 -0.393 0.000 0.974 31 D HN -0.532 7.588 8.370 -0.171 0.148 0.469 32 Y N -1.766 118.539 120.300 0.008 0.000 2.242 32 Y HA -0.253 4.300 4.550 0.006 0.000 0.291 32 Y C 2.912 178.818 175.900 0.010 0.000 1.137 32 Y CA 2.705 60.810 58.100 0.009 0.000 1.181 32 Y CB -0.213 38.255 38.460 0.013 0.000 0.989 32 Y HN -0.891 7.197 8.280 -0.321 0.000 0.527 33 I N -0.651 120.008 120.570 0.149 0.000 2.394 33 I HA -0.523 3.704 4.170 0.095 0.000 0.251 33 I C 1.755 177.903 176.117 0.052 0.000 1.136 33 I CA 3.597 64.951 61.300 0.090 0.000 1.425 33 I CB -0.514 37.528 38.000 0.070 0.000 1.079 33 I HN -0.462 7.818 8.210 0.140 0.015 0.425 34 D N -0.635 119.784 120.400 0.031 0.000 2.182 34 D HA -0.327 4.320 4.640 0.013 0.000 0.201 34 D C 1.979 178.291 176.300 0.021 0.000 0.986 34 D CA 3.322 57.330 54.000 0.014 0.000 0.847 34 D CB -0.409 40.385 40.800 -0.009 0.000 0.942 34 D HN -0.465 7.797 8.370 0.022 0.121 0.467 35 N N -0.405 118.317 118.700 0.035 0.000 2.111 35 N HA -0.372 4.385 4.740 0.029 0.000 0.197 35 N C 2.460 177.986 175.510 0.027 0.000 1.011 35 N CA 2.995 56.067 53.050 0.037 0.000 0.880 35 N CB -0.036 38.486 38.487 0.058 0.000 1.031 35 N HN -0.640 7.747 8.380 0.049 0.022 0.444 36 L N -3.066 118.174 121.223 0.028 0.000 2.012 36 L HA -0.199 4.153 4.340 0.020 0.000 0.210 36 L C 0.925 177.804 176.870 0.015 0.000 1.073 36 L CA 2.578 57.431 54.840 0.021 0.000 0.748 36 L CB 0.203 42.275 42.059 0.022 0.000 0.891 36 L HN -0.688 7.553 8.230 0.035 0.010 0.431 37 L N -7.297 113.934 121.223 0.014 0.000 2.825 37 L HA 0.391 4.736 4.340 0.009 0.000 0.236 37 L C -1.115 175.759 176.870 0.007 0.000 1.301 37 L CA -0.630 54.215 54.840 0.009 0.000 0.977 37 L CB -0.453 41.611 42.059 0.008 0.000 1.300 37 L HN -0.411 7.752 8.230 0.017 0.077 0.486 38 V N -1.098 118.820 119.914 0.007 0.000 3.279 38 V HA 0.117 4.237 4.120 0.001 0.000 0.281 38 V C -1.568 174.528 176.094 0.004 0.000 1.601 38 V CA -1.189 61.113 62.300 0.003 0.000 1.044 38 V CB 3.841 35.663 31.823 -0.001 0.000 1.205 38 V HN -0.894 7.301 8.190 0.009 0.000 0.464 39 R N 4.301 124.802 120.500 0.001 0.000 2.486 39 R HA -0.057 4.285 4.340 0.003 0.000 0.303 39 R C -1.019 175.285 176.300 0.006 0.000 0.958 39 R CA 0.831 56.932 56.100 0.003 0.000 1.077 39 R CB -0.147 30.153 30.300 -0.000 0.000 0.921 39 R HN -0.036 8.233 8.270 -0.002 0.000 0.406 40 V N 1.466 121.385 119.914 0.009 0.000 2.732 40 V HA 0.333 4.463 4.120 0.016 0.000 0.310 40 V C -0.474 175.627 176.094 0.011 0.000 1.053 40 V CA -1.500 60.808 62.300 0.013 0.000 0.957 40 V CB 1.547 33.379 31.823 0.015 0.000 1.018 40 V HN 0.022 8.217 8.190 0.007 0.000 0.452 41 M N 0.000 119.608 119.600 0.014 0.000 0.000 41 M HA 0.000 4.486 4.480 0.009 0.000 0.000 41 M CA 0.000 55.307 55.300 0.012 0.000 0.000 41 M CB 0.000 32.607 32.600 0.011 0.000 0.000 41 M HN 0.000 8.301 8.290 0.018 0.000 0.000