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 1m3w_1_C DATA FIRST_RESID 2 DATA SEQUENCE GGGEIWKLHE EFLKKFEELL KLHEERLKKM 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 2 G C 0.000 174.905 174.900 0.008 0.000 0.946 2 G CA 0.000 45.102 45.100 0.004 0.000 0.502 3 G N 0.183 108.993 108.800 0.016 0.000 2.470 3 G HA2 0.225 4.186 3.960 0.003 0.000 0.220 3 G HA3 0.225 4.186 3.960 0.003 0.000 0.220 3 G C 1.714 176.658 174.900 0.072 0.000 1.121 3 G CA 1.827 46.951 45.100 0.040 0.000 0.766 3 G HN 1.346 nan 8.290 nan 0.000 0.553 4 G N 0.860 109.686 108.800 0.043 0.000 2.446 4 G HA2 -0.161 3.800 3.960 0.003 0.000 0.217 4 G HA3 -0.161 3.800 3.960 0.003 0.000 0.217 4 G C 1.647 176.605 174.900 0.096 0.000 1.168 4 G CA 1.098 46.233 45.100 0.058 0.000 0.771 4 G HN 0.399 nan 8.290 nan 0.000 0.551 5 E N 0.602 120.831 120.200 0.048 0.000 2.047 5 E HA -0.064 4.287 4.350 0.003 0.000 0.191 5 E C 2.718 179.314 176.600 -0.007 0.000 0.987 5 E CA 0.390 56.810 56.400 0.032 0.000 0.799 5 E CB -0.307 29.400 29.700 0.010 0.000 0.752 5 E HN 0.335 nan 8.360 nan 0.000 0.449 6 I N 0.967 121.504 120.570 -0.055 0.000 2.163 6 I HA -0.278 3.894 4.170 0.003 0.000 0.243 6 I C 2.400 178.317 176.117 -0.334 0.000 1.085 6 I CA 1.137 62.295 61.300 -0.237 0.000 1.347 6 I CB -1.321 36.550 38.000 -0.214 0.000 1.044 6 I HN 0.322 nan 8.210 nan 0.000 0.408 7 W N 2.894 124.058 121.300 -0.226 0.000 2.333 7 W HA -0.259 4.400 4.660 -0.000 0.000 0.316 7 W C 2.439 178.928 176.519 -0.050 0.000 1.215 7 W CA 1.732 59.004 57.345 -0.122 0.000 1.278 7 W CB -0.340 29.094 29.460 -0.043 0.000 1.154 7 W HN 0.177 nan 8.180 nan 0.000 0.486 8 K N 0.076 120.577 120.400 0.169 0.000 2.103 8 K HA -0.241 4.081 4.320 0.003 0.000 0.207 8 K C 2.006 178.622 176.600 0.027 0.000 1.048 8 K CA 1.680 58.036 56.287 0.116 0.000 0.930 8 K CB -0.754 31.834 32.500 0.147 0.000 0.716 8 K HN 0.124 nan 8.250 nan 0.000 0.444 9 L N 0.800 122.021 121.223 -0.005 0.000 2.046 9 L HA -0.178 4.163 4.340 0.003 0.000 0.208 9 L C 1.931 178.901 176.870 0.167 0.000 1.077 9 L CA 1.856 56.739 54.840 0.071 0.000 0.747 9 L CB -0.451 41.595 42.059 -0.023 0.000 0.896 9 L HN 0.245 nan 8.230 nan 0.000 0.432 10 H N -1.783 117.234 119.070 -0.089 0.000 2.395 10 H HA -0.128 4.429 4.556 0.002 0.000 0.299 10 H C 1.931 177.165 175.328 -0.157 0.000 1.070 10 H CA 0.822 56.783 56.048 -0.145 0.000 1.356 10 H CB 0.330 29.930 29.762 -0.270 0.000 1.401 10 H HN 0.332 nan 8.280 nan 0.000 0.524 11 E N 1.371 121.469 120.200 -0.171 0.000 2.153 11 E HA -0.179 4.173 4.350 0.003 0.000 0.194 11 E C 2.082 178.681 176.600 -0.002 0.000 0.988 11 E CA 1.078 57.374 56.400 -0.173 0.000 0.811 11 E CB 0.059 29.622 29.700 -0.229 0.000 0.746 11 E HN 0.517 nan 8.360 nan 0.000 0.466 12 E N -1.293 118.952 120.200 0.075 0.000 2.072 12 E HA -0.158 4.194 4.350 0.003 0.000 0.191 12 E C 1.301 177.907 176.600 0.010 0.000 0.985 12 E CA 0.965 57.404 56.400 0.066 0.000 0.801 12 E CB -0.158 29.617 29.700 0.125 0.000 0.750 12 E HN 0.330 nan 8.360 nan 0.000 0.452 13 F N 0.068 120.020 119.950 0.003 0.000 2.615 13 F HA 0.036 4.564 4.527 0.002 0.000 0.297 13 F C 1.864 177.691 175.800 0.044 0.000 1.124 13 F CA 0.132 58.142 58.000 0.016 0.000 1.451 13 F CB -0.005 38.989 39.000 -0.010 0.000 1.103 13 F HN 0.114 nan 8.300 nan 0.000 0.569 14 L N 0.381 121.703 121.223 0.165 0.000 2.044 14 L HA -0.137 4.204 4.340 0.003 0.000 0.205 14 L C 2.426 179.374 176.870 0.130 0.000 1.075 14 L CA 1.780 56.704 54.840 0.139 0.000 0.747 14 L CB -0.643 41.441 42.059 0.042 0.000 0.903 14 L HN -0.021 nan 8.230 nan 0.000 0.435 15 K N -0.630 119.803 120.400 0.056 0.000 2.026 15 K HA -0.210 4.111 4.320 0.003 0.000 0.208 15 K C 2.164 178.763 176.600 -0.002 0.000 1.048 15 K CA 1.558 57.854 56.287 0.015 0.000 0.929 15 K CB -0.020 32.475 32.500 -0.008 0.000 0.713 15 K HN 0.226 nan 8.250 nan 0.000 0.439 16 K N -0.215 120.165 120.400 -0.035 0.000 2.032 16 K HA -0.186 4.136 4.320 0.003 0.000 0.209 16 K C 2.048 178.674 176.600 0.045 0.000 1.048 16 K CA 1.631 57.881 56.287 -0.062 0.000 0.927 16 K CB -0.323 32.046 32.500 -0.219 0.000 0.712 16 K HN 0.149 nan 8.250 nan 0.000 0.441 17 F N 2.724 122.651 119.950 -0.038 0.000 2.171 17 F HA -0.151 4.379 4.527 0.004 0.000 0.300 17 F C 1.737 177.530 175.800 -0.011 0.000 1.090 17 F CA 1.483 59.477 58.000 -0.010 0.000 1.293 17 F CB -0.060 38.947 39.000 0.012 0.000 1.013 17 F HN 0.054 nan 8.300 nan 0.000 0.486 18 E N -0.208 119.912 120.200 -0.133 0.000 2.106 18 E HA -0.202 4.150 4.350 0.003 0.000 0.192 18 E C 2.039 178.534 176.600 -0.176 0.000 0.984 18 E CA 1.278 57.544 56.400 -0.223 0.000 0.806 18 E CB -0.234 29.413 29.700 -0.088 0.000 0.750 18 E HN 0.543 nan 8.360 nan 0.000 0.458 19 E N 0.530 120.668 120.200 -0.105 0.000 2.077 19 E HA -0.181 4.170 4.350 0.003 0.000 0.193 19 E C 1.941 178.490 176.600 -0.084 0.000 0.989 19 E CA 0.504 56.858 56.400 -0.077 0.000 0.800 19 E CB 0.057 29.724 29.700 -0.054 0.000 0.746 19 E HN 0.047 nan 8.360 nan 0.000 0.452 20 L N 0.554 121.718 121.223 -0.099 0.000 2.017 20 L HA -0.175 4.167 4.340 0.003 0.000 0.208 20 L C 2.006 178.810 176.870 -0.110 0.000 1.073 20 L CA 1.567 56.359 54.840 -0.080 0.000 0.745 20 L CB -0.450 41.590 42.059 -0.033 0.000 0.894 20 L HN 0.180 nan 8.230 nan 0.000 0.432 21 L N -0.841 120.231 121.223 -0.251 0.000 2.017 21 L HA -0.252 4.089 4.340 0.003 0.000 0.208 21 L C 2.570 179.393 176.870 -0.077 0.000 1.073 21 L CA 1.588 56.306 54.840 -0.203 0.000 0.745 21 L CB -0.639 41.189 42.059 -0.385 0.000 0.894 21 L HN 0.226 nan 8.230 nan 0.000 0.432 22 K N 0.699 121.036 120.400 -0.104 0.000 2.103 22 K HA -0.195 4.126 4.320 0.003 0.000 0.207 22 K C 1.991 178.572 176.600 -0.032 0.000 1.048 22 K CA 1.524 57.772 56.287 -0.064 0.000 0.930 22 K CB -0.409 32.051 32.500 -0.066 0.000 0.716 22 K HN 0.201 nan 8.250 nan 0.000 0.444 23 L N -0.090 121.122 121.223 -0.019 0.000 2.072 23 L HA -0.178 4.163 4.340 0.003 0.000 0.205 23 L C 2.539 179.439 176.870 0.051 0.000 1.079 23 L CA 1.681 56.524 54.840 0.006 0.000 0.752 23 L CB -0.463 41.598 42.059 0.003 0.000 0.906 23 L HN 0.522 nan 8.230 nan 0.000 0.436 24 H N 0.484 119.521 119.070 -0.054 0.000 2.267 24 H HA -0.258 4.299 4.556 0.003 0.000 0.297 24 H C 2.019 177.325 175.328 -0.037 0.000 1.080 24 H CA 2.115 58.138 56.048 -0.041 0.000 1.278 24 H CB 0.079 29.813 29.762 -0.046 0.000 1.365 24 H HN 0.543 nan 8.280 nan 0.000 0.489 25 E N 0.248 120.371 120.200 -0.128 0.000 2.265 25 E HA -0.198 4.153 4.350 0.003 0.000 0.196 25 E C 2.052 178.578 176.600 -0.124 0.000 0.996 25 E CA 1.148 57.429 56.400 -0.198 0.000 0.832 25 E CB -0.223 29.406 29.700 -0.118 0.000 0.756 25 E HN 0.638 nan 8.360 nan 0.000 0.491 26 E N 1.423 121.580 120.200 -0.071 0.000 2.028 26 E HA -0.156 4.196 4.350 0.003 0.000 0.191 26 E C 2.240 178.811 176.600 -0.050 0.000 0.988 26 E CA 0.831 57.202 56.400 -0.049 0.000 0.799 26 E CB 0.085 29.768 29.700 -0.028 0.000 0.755 26 E HN 0.209 nan 8.360 nan 0.000 0.447 27 R N 0.049 120.525 120.500 -0.040 0.000 2.152 27 R HA -0.114 4.228 4.340 0.003 0.000 0.232 27 R C 2.327 178.593 176.300 -0.057 0.000 1.117 27 R CA 0.513 56.596 56.100 -0.029 0.000 0.981 27 R CB -0.195 30.110 30.300 0.009 0.000 0.870 27 R HN 0.205 nan 8.270 nan 0.000 0.451 28 L N 1.363 122.515 121.223 -0.119 0.000 2.201 28 L HA -0.116 4.226 4.340 0.003 0.000 0.212 28 L C 1.519 178.335 176.870 -0.090 0.000 1.105 28 L CA 1.751 56.506 54.840 -0.143 0.000 0.775 28 L CB -0.140 41.754 42.059 -0.275 0.000 0.913 28 L HN 0.005 nan 8.230 nan 0.000 0.440 29 K N -0.825 119.529 120.400 -0.076 0.000 2.099 29 K HA -0.029 4.293 4.320 0.003 0.000 0.203 29 K C 1.813 178.390 176.600 -0.038 0.000 1.047 29 K CA 0.679 56.934 56.287 -0.053 0.000 0.963 29 K CB -0.054 32.418 32.500 -0.048 0.000 0.759 29 K HN 0.151 nan 8.250 nan 0.000 0.451 30 K N 0.642 121.022 120.400 -0.033 0.000 2.520 30 K HA -0.087 4.235 4.320 0.003 0.000 0.197 30 K C 1.114 177.702 176.600 -0.020 0.000 1.043 30 K CA 0.611 56.884 56.287 -0.023 0.000 0.944 30 K CB -0.073 32.415 32.500 -0.019 0.000 0.770 30 K HN 0.204 nan 8.250 nan 0.000 0.480 31 M N 0.000 119.585 119.600 -0.025 0.000 2.572 31 M HA 0.000 4.482 4.480 0.003 0.000 0.227 31 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 31 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 31 M HN 0.000 nan 8.290 nan 0.000 0.411