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 2gd3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAPRGFSCLL LLTGEIDLPV KRRA 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 4.457 4.480 -0.039 0.000 0.227 1 M C 0.000 176.243 176.300 -0.096 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 A N 5.234 127.987 122.820 -0.111 0.000 2.876 2 A HA 0.447 4.889 4.320 0.204 0.000 0.309 2 A C -2.587 175.037 177.584 0.067 0.000 1.168 2 A CA -0.998 50.978 52.037 -0.103 0.000 0.762 2 A CB 0.466 19.094 19.000 -0.620 0.000 1.262 2 A HN 0.090 8.192 8.150 -0.081 0.000 0.435 3 P HA 0.144 4.599 4.420 0.058 0.000 0.302 3 P C 0.694 178.059 177.300 0.109 0.000 1.301 3 P CA -0.927 62.231 63.100 0.097 0.000 0.745 3 P CB 0.681 32.432 31.700 0.086 0.000 1.331 4 R N -2.316 118.226 120.500 0.071 0.000 2.200 4 R HA -0.309 4.067 4.340 0.061 0.000 0.234 4 R C 1.880 178.221 176.300 0.068 0.000 1.127 4 R CA 2.497 58.633 56.100 0.060 0.000 0.989 4 R CB -1.059 29.264 30.300 0.037 0.000 0.869 4 R HN 0.328 8.631 8.270 0.055 0.000 0.459 5 G N -1.947 106.897 108.800 0.073 0.000 2.430 5 G HA2 -0.143 3.828 3.960 0.019 0.000 0.216 5 G HA3 -0.143 3.829 3.960 0.021 0.000 0.216 5 G C 0.806 175.733 174.900 0.044 0.000 1.146 5 G CA 0.899 46.022 45.100 0.039 0.000 0.793 5 G HN 0.323 8.611 8.290 0.079 0.050 0.537 6 F N 1.840 121.790 119.950 -0.000 0.000 2.407 6 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 6 F C 1.370 177.170 175.800 -0.000 0.000 1.097 6 F CA 2.082 60.082 58.000 -0.000 0.000 1.422 6 F CB 0.475 39.475 39.000 -0.000 0.000 1.067 6 F HN -0.445 7.877 8.300 0.258 0.134 0.539 7 S N 0.478 116.307 115.700 0.214 0.000 2.325 7 S HA -0.262 4.301 4.470 0.154 0.000 0.214 7 S C 1.553 176.200 174.600 0.079 0.000 1.031 7 S CA 3.994 62.273 58.200 0.132 0.000 0.972 7 S CB 0.046 63.296 63.200 0.084 0.000 0.908 7 S HN -0.539 7.750 8.310 0.186 0.133 0.453 8 C N 1.308 120.638 119.300 0.051 0.000 2.410 8 C HA -0.289 4.185 4.460 0.024 0.000 0.281 8 C C 1.766 176.761 174.990 0.007 0.000 1.318 8 C CA 4.467 63.500 59.018 0.024 0.000 1.776 8 C CB -0.186 27.563 27.740 0.014 0.000 1.942 8 C HN -0.413 7.850 8.230 0.055 0.000 0.508 9 L N -0.231 120.989 121.223 -0.006 0.000 2.068 9 L HA -0.193 4.119 4.340 -0.048 0.000 0.204 9 L C 0.947 177.799 176.870 -0.029 0.000 1.076 9 L CA 2.967 57.775 54.840 -0.052 0.000 0.753 9 L CB 0.017 41.987 42.059 -0.148 0.000 0.910 9 L HN -0.550 7.650 8.230 0.011 0.037 0.439 10 L N -0.618 120.619 121.223 0.025 0.000 2.093 10 L HA -0.323 4.041 4.340 0.041 0.000 0.208 10 L C 1.837 178.735 176.870 0.047 0.000 1.085 10 L CA 3.059 57.939 54.840 0.068 0.000 0.755 10 L CB -0.106 42.061 42.059 0.180 0.000 0.904 10 L HN -0.450 7.704 8.230 0.059 0.111 0.435 11 L N -4.454 116.794 121.223 0.042 0.000 2.127 11 L HA -0.241 4.118 4.340 0.032 0.000 0.211 11 L C 1.082 177.962 176.870 0.016 0.000 1.089 11 L CA 2.776 57.633 54.840 0.029 0.000 0.757 11 L CB -1.115 40.959 42.059 0.026 0.000 0.899 11 L HN 0.415 8.555 8.230 0.050 0.119 0.434 12 L N -5.623 115.605 121.223 0.008 0.000 2.408 12 L HA 0.098 4.439 4.340 0.003 0.000 0.215 12 L C 1.451 178.320 176.870 -0.003 0.000 1.081 12 L CA 1.587 56.427 54.840 0.000 0.000 0.840 12 L CB 0.711 42.766 42.059 -0.007 0.000 1.002 12 L HN -0.853 7.245 8.230 0.007 0.136 0.468 13 T N -1.125 113.427 114.554 -0.004 0.000 2.904 13 T HA -0.093 4.250 4.350 -0.012 0.000 0.267 13 T C 1.037 175.742 174.700 0.007 0.000 1.059 13 T CA 2.938 65.034 62.100 -0.007 0.000 1.137 13 T CB 0.575 69.431 68.868 -0.019 0.000 0.879 13 T HN 0.058 8.095 8.240 -0.003 0.202 0.467 14 G N 1.130 109.941 108.800 0.017 0.000 2.938 14 G HA2 0.268 4.238 3.960 0.017 0.000 0.308 14 G HA3 0.268 4.245 3.960 0.029 0.000 0.308 14 G C -2.418 172.493 174.900 0.017 0.000 1.422 14 G CA -0.343 44.770 45.100 0.021 0.000 1.071 14 G HN 0.144 8.316 8.290 0.020 0.130 0.530 15 E N 4.748 124.955 120.200 0.012 0.000 3.596 15 E HA 0.152 4.509 4.350 0.011 0.000 0.188 15 E C -0.011 176.594 176.600 0.008 0.000 1.232 15 E CA 0.152 56.558 56.400 0.010 0.000 1.460 15 E CB 1.958 31.663 29.700 0.007 0.000 1.513 15 E HN 0.171 8.537 8.360 0.010 0.000 0.530 16 I N -0.928 119.646 120.570 0.006 0.000 3.862 16 I HA 0.125 4.298 4.170 0.005 0.000 0.328 16 I C -0.799 175.321 176.117 0.006 0.000 1.474 16 I CA 0.353 61.657 61.300 0.005 0.000 1.215 16 I CB -0.125 37.877 38.000 0.004 0.000 1.183 16 I HN -0.042 8.171 8.210 0.006 0.000 0.413 17 D N 1.625 122.030 120.400 0.007 0.000 2.670 17 D HA 0.169 4.813 4.640 0.006 0.000 0.255 17 D C -1.561 174.745 176.300 0.009 0.000 1.286 17 D CA 0.343 54.347 54.000 0.008 0.000 0.830 17 D CB 0.035 40.841 40.800 0.009 0.000 1.065 17 D HN 0.015 8.292 8.370 0.009 0.099 0.486 18 L N -0.159 121.068 121.223 0.008 0.000 2.595 18 L HA 0.369 4.714 4.340 0.008 0.000 0.259 18 L C -1.311 175.563 176.870 0.006 0.000 1.033 18 L CA -1.077 53.768 54.840 0.008 0.000 0.901 18 L CB 1.631 43.696 42.059 0.010 0.000 1.151 18 L HN -0.635 7.527 8.230 0.007 0.072 0.453 19 P HA 0.083 4.506 4.420 0.004 0.000 0.245 19 P C 0.034 177.336 177.300 0.004 0.000 1.212 19 P CA 0.651 63.753 63.100 0.004 0.000 0.774 19 P CB 0.310 32.012 31.700 0.004 0.000 0.999 20 V N -0.448 119.469 119.914 0.005 0.000 2.548 20 V HA -0.224 3.898 4.120 0.003 0.000 0.249 20 V C 0.584 176.680 176.094 0.004 0.000 1.055 20 V CA 1.422 63.724 62.300 0.004 0.000 1.065 20 V CB -0.153 31.673 31.823 0.004 0.000 0.681 20 V HN -0.304 7.803 8.190 0.005 0.086 0.462 21 K N 0.836 121.239 120.400 0.004 0.000 2.222 21 K HA 0.123 4.445 4.320 0.004 0.000 0.243 21 K C -0.696 175.907 176.600 0.004 0.000 1.160 21 K CA -0.609 55.680 56.287 0.004 0.000 1.090 21 K CB -1.503 31.000 32.500 0.005 0.000 1.694 21 K HN -0.714 7.518 8.250 0.005 0.021 0.361 22 R N 1.986 122.488 120.500 0.003 0.000 2.694 22 R HA 0.125 4.467 4.340 0.003 0.000 0.334 22 R C 0.527 176.828 176.300 0.002 0.000 1.143 22 R CA -0.027 56.074 56.100 0.003 0.000 1.073 22 R CB -0.452 29.849 30.300 0.003 0.000 1.366 22 R HN -0.112 8.124 8.270 0.003 0.035 0.577 23 R N -2.846 117.656 120.500 0.003 0.000 2.221 23 R HA 0.078 4.419 4.340 0.002 0.000 0.195 23 R C 0.141 176.443 176.300 0.002 0.000 0.956 23 R CA 0.092 56.193 56.100 0.002 0.000 1.064 23 R CB -0.272 30.029 30.300 0.002 0.000 1.049 23 R HN -0.016 8.173 8.270 0.003 0.083 0.534 24 A N 0.000 122.822 122.820 0.003 0.000 2.254 24 A HA 0.000 4.322 4.320 0.003 0.000 0.244 24 A CA 0.000 52.039 52.037 0.003 0.000 0.836 24 A CB 0.000 19.002 19.000 0.003 0.000 0.831 24 A HN 0.000 8.152 8.150 0.003 0.000 0.486