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 3c27_1_A DATA FIRST_RESID 7 DATA SEQUENCE ADCGLRPLFE KKSLEDKTER ELLESY 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.588 177.584 0.007 0.000 1.274 7 A CA 0.000 52.040 52.037 0.005 0.000 0.836 7 A CB 0.000 19.003 19.000 0.005 0.000 0.831 8 D N 1.195 121.600 120.400 0.009 0.000 2.395 8 D HA 0.235 4.878 4.640 0.005 0.000 0.226 8 D C 0.703 177.011 176.300 0.014 0.000 1.146 8 D CA 0.451 54.458 54.000 0.011 0.000 0.830 8 D CB -0.610 40.197 40.800 0.012 0.000 0.958 8 D HN 0.720 nan 8.370 nan 0.000 0.501 9 C N -1.579 117.728 119.300 0.011 0.000 2.679 9 C HA 0.611 5.073 4.460 0.005 0.000 0.417 9 C C 1.917 176.916 174.990 0.014 0.000 1.302 9 C CA 0.117 59.142 59.018 0.012 0.000 1.973 9 C CB 0.118 27.862 27.740 0.008 0.000 2.715 9 C HN 0.535 nan 8.230 nan 0.000 0.628 10 G N 2.366 111.176 108.800 0.017 0.000 2.168 10 G HA2 -0.220 3.743 3.960 0.005 0.000 0.263 10 G HA3 -0.220 3.743 3.960 0.005 0.000 0.263 10 G C -0.250 174.666 174.900 0.028 0.000 0.977 10 G CA 0.505 45.616 45.100 0.018 0.000 0.659 10 G HN 1.009 nan 8.290 nan 0.000 0.533 11 L N 0.970 122.214 121.223 0.034 0.000 2.295 11 L HA 0.471 4.814 4.340 0.005 0.000 0.281 11 L C 0.783 177.691 176.870 0.063 0.000 1.018 11 L CA -0.917 53.951 54.840 0.047 0.000 0.841 11 L CB 1.176 43.257 42.059 0.038 0.000 1.218 11 L HN 0.087 nan 8.230 nan 0.000 0.424 12 R N 3.718 124.276 120.500 0.097 0.000 2.347 12 R HA 0.138 4.481 4.340 0.005 0.000 0.304 12 R C -1.550 174.823 176.300 0.122 0.000 1.072 12 R CA -1.549 54.634 56.100 0.138 0.000 0.980 12 R CB 0.553 30.998 30.300 0.242 0.000 0.986 12 R HN 0.298 nan 8.270 nan 0.000 0.448 13 P HA -0.195 nan 4.420 nan 0.000 0.216 13 P C 0.621 177.909 177.300 -0.019 0.000 1.154 13 P CA 1.440 64.557 63.100 0.027 0.000 0.865 13 P CB 0.197 31.907 31.700 0.017 0.000 0.789 14 L N -4.293 116.902 121.223 -0.047 0.000 2.592 14 L HA 0.121 4.464 4.340 0.005 0.000 0.227 14 L C 1.200 177.689 176.870 -0.634 0.000 1.127 14 L CA 0.346 54.992 54.840 -0.324 0.000 0.884 14 L CB -0.206 41.599 42.059 -0.424 0.000 1.065 14 L HN -0.043 nan 8.230 nan 0.000 0.457 15 F N -0.871 119.082 119.950 0.005 0.000 1.997 15 F HA 0.141 4.669 4.527 0.001 0.000 0.217 15 F C 2.091 177.895 175.800 0.007 0.000 1.228 15 F CA -0.363 57.640 58.000 0.006 0.000 1.297 15 F CB -0.306 38.698 39.000 0.007 0.000 1.821 15 F HN -0.322 nan 8.300 nan 0.000 0.270 16 E N 1.116 121.451 120.200 0.226 0.000 2.114 16 E HA -0.184 4.169 4.350 0.005 0.000 0.199 16 E C 1.735 178.378 176.600 0.072 0.000 1.008 16 E CA 1.510 57.982 56.400 0.119 0.000 0.810 16 E CB -0.221 29.533 29.700 0.090 0.000 0.739 16 E HN 0.135 nan 8.360 nan 0.000 0.456 17 K N 0.294 120.730 120.400 0.060 0.000 2.362 17 K HA -0.052 4.271 4.320 0.005 0.000 0.200 17 K C 1.228 177.835 176.600 0.011 0.000 1.046 17 K CA 0.821 57.126 56.287 0.029 0.000 0.952 17 K CB 0.099 32.612 32.500 0.022 0.000 0.753 17 K HN 0.118 nan 8.250 nan 0.000 0.466 18 K N 0.060 120.463 120.400 0.003 0.000 2.358 18 K HA 0.078 4.401 4.320 0.005 0.000 0.200 18 K C 0.123 176.723 176.600 0.001 0.000 1.030 18 K CA -0.037 56.240 56.287 -0.017 0.000 1.097 18 K CB 0.618 33.080 32.500 -0.062 0.000 0.862 18 K HN -0.109 nan 8.250 nan 0.000 0.534 19 S N 1.152 116.868 115.700 0.027 0.000 3.682 19 S HA -0.146 4.327 4.470 0.005 0.000 0.354 19 S C -0.262 174.367 174.600 0.048 0.000 1.034 19 S CA 0.268 58.492 58.200 0.039 0.000 1.084 19 S CB -1.250 61.965 63.200 0.025 0.000 0.903 19 S HN 0.251 nan 8.310 nan 0.000 0.470 20 L N 1.140 122.406 121.223 0.071 0.000 2.334 20 L HA 0.633 4.976 4.340 0.005 0.000 0.273 20 L C 0.426 177.446 176.870 0.249 0.000 1.013 20 L CA -0.763 54.138 54.840 0.101 0.000 0.816 20 L CB 1.589 43.647 42.059 -0.002 0.000 1.278 20 L HN 0.278 nan 8.230 nan 0.000 0.431 21 E N 0.834 121.172 120.200 0.229 0.000 2.195 21 E HA 0.230 4.583 4.350 0.005 0.000 0.271 21 E C -1.312 175.434 176.600 0.243 0.000 0.923 21 E CA -0.828 55.689 56.400 0.196 0.000 0.790 21 E CB 2.065 31.817 29.700 0.088 0.000 1.155 21 E HN 0.580 nan 8.360 nan 0.000 0.402 22 D N 1.150 121.557 120.400 0.013 0.000 2.377 22 D HA 0.009 4.652 4.640 0.005 0.000 0.245 22 D C 0.599 176.879 176.300 -0.032 0.000 1.196 22 D CA -0.272 53.660 54.000 -0.112 0.000 0.962 22 D CB 0.855 41.290 40.800 -0.608 0.000 1.127 22 D HN 0.180 nan 8.370 nan 0.000 0.471 23 K N -1.092 119.301 120.400 -0.012 0.000 2.152 23 K HA -0.108 4.214 4.320 0.005 0.000 0.206 23 K C 1.306 177.889 176.600 -0.028 0.000 1.048 23 K CA 1.786 58.071 56.287 -0.004 0.000 0.933 23 K CB -0.244 32.259 32.500 0.005 0.000 0.721 23 K HN 0.742 nan 8.250 nan 0.000 0.447 24 T N -3.375 111.146 114.554 -0.055 0.000 3.091 24 T HA 0.133 4.486 4.350 0.005 0.000 0.277 24 T C 1.233 175.891 174.700 -0.071 0.000 0.996 24 T CA -0.427 61.640 62.100 -0.056 0.000 0.897 24 T CB 0.549 69.385 68.868 -0.053 0.000 1.109 24 T HN 0.128 nan 8.240 nan 0.000 0.534 25 E N 1.577 121.730 120.200 -0.079 0.000 2.097 25 E HA -0.280 4.073 4.350 0.005 0.000 0.196 25 E C 2.263 178.819 176.600 -0.074 0.000 1.000 25 E CA 1.164 57.517 56.400 -0.079 0.000 0.804 25 E CB -0.066 29.587 29.700 -0.077 0.000 0.740 25 E HN 0.306 nan 8.360 nan 0.000 0.454 26 R N 1.284 121.747 120.500 -0.061 0.000 2.117 26 R HA -0.188 4.155 4.340 0.005 0.000 0.243 26 R C 2.055 178.294 176.300 -0.102 0.000 1.143 26 R CA 2.046 58.107 56.100 -0.065 0.000 0.968 26 R CB -0.423 29.852 30.300 -0.042 0.000 0.863 26 R HN 0.346 nan 8.270 nan 0.000 0.444 27 E N -0.588 119.551 120.200 -0.101 0.000 2.110 27 E HA -0.192 4.161 4.350 0.005 0.000 0.193 27 E C 1.384 177.864 176.600 -0.201 0.000 0.988 27 E CA 1.187 57.515 56.400 -0.120 0.000 0.804 27 E CB 0.025 29.672 29.700 -0.088 0.000 0.745 27 E HN 0.207 nan 8.360 nan 0.000 0.458 28 L N 0.467 121.552 121.223 -0.230 0.000 2.005 28 L HA -0.158 4.185 4.340 0.005 0.000 0.207 28 L C 2.415 178.767 176.870 -0.863 0.000 1.072 28 L CA 1.397 55.991 54.840 -0.410 0.000 0.744 28 L CB -0.971 40.968 42.059 -0.200 0.000 0.895 28 L HN 0.222 nan 8.230 nan 0.000 0.433 29 L N -1.050 119.874 121.223 -0.499 0.000 2.141 29 L HA -0.166 4.177 4.340 0.005 0.000 0.209 29 L C 2.294 178.974 176.870 -0.317 0.000 1.094 29 L CA 0.957 55.564 54.840 -0.388 0.000 0.763 29 L CB -0.559 41.462 42.059 -0.063 0.000 0.908 29 L HN 0.304 nan 8.230 nan 0.000 0.437 30 E N -0.230 119.817 120.200 -0.255 0.000 2.274 30 E HA -0.151 4.202 4.350 0.005 0.000 0.194 30 E C 2.219 178.718 176.600 -0.169 0.000 0.996 30 E CA 1.164 57.471 56.400 -0.155 0.000 0.840 30 E CB 0.036 29.671 29.700 -0.108 0.000 0.772 30 E HN 0.533 nan 8.360 nan 0.000 0.491 31 S N -0.329 115.188 115.700 -0.305 0.000 2.527 31 S HA -0.024 4.449 4.470 0.005 0.000 0.222 31 S C 0.565 175.129 174.600 -0.061 0.000 0.985 31 S CA -0.101 57.979 58.200 -0.201 0.000 0.921 31 S CB -0.086 62.982 63.200 -0.220 0.000 0.772 31 S HN 0.028 nan 8.310 nan 0.000 0.529 32 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 32 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 32 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 32 Y CB 0.000 38.457 38.460 -0.006 0.000 1.050 32 Y HN 0.000 nan 8.280 nan 0.000 0.758