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_D 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 3.958 3.960 -0.003 0.000 0.244 2 G C 0.000 174.923 174.900 0.038 0.000 0.946 2 G CA 0.000 45.127 45.100 0.045 0.000 0.502 3 G N -0.911 107.905 108.800 0.028 0.000 2.634 3 G HA2 0.490 4.448 3.960 -0.003 0.000 0.255 3 G HA3 0.490 4.448 3.960 -0.003 0.000 0.255 3 G C 1.374 176.308 174.900 0.056 0.000 1.205 3 G CA 0.692 45.809 45.100 0.028 0.000 0.884 3 G HN 1.635 nan 8.290 nan 0.000 0.549 4 G N -1.171 107.666 108.800 0.061 0.000 2.621 4 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.215 4 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.215 4 G C 1.160 176.151 174.900 0.151 0.000 1.127 4 G CA 1.129 46.306 45.100 0.129 0.000 0.747 4 G HN 0.718 nan 8.290 nan 0.000 0.561 5 E N -0.050 120.197 120.200 0.079 0.000 2.042 5 E HA -0.010 4.338 4.350 -0.003 0.000 0.189 5 E C 2.342 178.947 176.600 0.008 0.000 0.974 5 E CA 0.157 56.582 56.400 0.042 0.000 0.806 5 E CB -0.128 29.583 29.700 0.019 0.000 0.769 5 E HN 0.476 nan 8.360 nan 0.000 0.451 6 I N 1.057 121.615 120.570 -0.021 0.000 2.567 6 I HA -0.218 3.950 4.170 -0.003 0.000 0.257 6 I C 2.276 178.225 176.117 -0.279 0.000 1.184 6 I CA 0.684 61.890 61.300 -0.157 0.000 1.451 6 I CB -0.448 37.458 38.000 -0.156 0.000 1.089 6 I HN 0.450 nan 8.210 nan 0.000 0.441 7 W N 2.810 123.976 121.300 -0.224 0.000 2.388 7 W HA -0.192 4.468 4.660 -0.001 0.000 0.294 7 W C 2.131 178.619 176.519 -0.052 0.000 1.212 7 W CA 1.043 58.314 57.345 -0.123 0.000 1.271 7 W CB 0.030 29.477 29.460 -0.022 0.000 1.126 7 W HN 0.060 nan 8.180 nan 0.000 0.535 8 K N 0.500 120.785 120.400 -0.193 0.000 2.097 8 K HA -0.193 4.125 4.320 -0.003 0.000 0.206 8 K C 2.075 178.524 176.600 -0.251 0.000 1.049 8 K CA 1.702 57.833 56.287 -0.261 0.000 0.933 8 K CB -0.516 31.928 32.500 -0.093 0.000 0.717 8 K HN 0.240 nan 8.250 nan 0.000 0.442 9 L N 0.086 121.209 121.223 -0.167 0.000 2.056 9 L HA -0.190 4.148 4.340 -0.003 0.000 0.207 9 L C 2.387 179.314 176.870 0.096 0.000 1.078 9 L CA 1.075 55.909 54.840 -0.010 0.000 0.749 9 L CB -0.578 41.483 42.059 0.003 0.000 0.901 9 L HN 0.276 nan 8.230 nan 0.000 0.433 10 H N -0.396 118.606 119.070 -0.114 0.000 2.353 10 H HA -0.203 4.351 4.556 -0.004 0.000 0.300 10 H C 2.132 177.264 175.328 -0.326 0.000 1.090 10 H CA 1.565 57.516 56.048 -0.162 0.000 1.327 10 H CB -0.166 29.518 29.762 -0.130 0.000 1.383 10 H HN 0.390 nan 8.280 nan 0.000 0.508 11 E N 0.626 120.493 120.200 -0.555 0.000 2.072 11 E HA -0.172 4.176 4.350 -0.003 0.000 0.191 11 E C 2.204 178.656 176.600 -0.246 0.000 0.985 11 E CA 0.865 56.937 56.400 -0.546 0.000 0.801 11 E CB 0.147 29.376 29.700 -0.785 0.000 0.750 11 E HN 0.561 nan 8.360 nan 0.000 0.452 12 E N -0.662 119.412 120.200 -0.211 0.000 2.118 12 E HA -0.212 4.136 4.350 -0.003 0.000 0.195 12 E C 1.490 177.916 176.600 -0.290 0.000 0.992 12 E CA 1.297 57.549 56.400 -0.246 0.000 0.804 12 E CB -0.101 29.421 29.700 -0.296 0.000 0.741 12 E HN 0.316 nan 8.360 nan 0.000 0.458 13 F N -0.034 119.890 119.950 -0.045 0.000 2.473 13 F HA 0.107 4.632 4.527 -0.003 0.000 0.294 13 F C 1.952 177.790 175.800 0.063 0.000 1.103 13 F CA 0.221 58.237 58.000 0.028 0.000 1.442 13 F CB 0.090 39.113 39.000 0.037 0.000 1.097 13 F HN -0.009 nan 8.300 nan 0.000 0.547 14 L N -0.193 121.099 121.223 0.116 0.000 2.131 14 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 14 L C 2.400 179.346 176.870 0.127 0.000 1.092 14 L CA 1.111 55.993 54.840 0.070 0.000 0.759 14 L CB -0.424 41.625 42.059 -0.017 0.000 0.903 14 L HN -0.010 nan 8.230 nan 0.000 0.435 15 K N 0.692 121.121 120.400 0.048 0.000 2.057 15 K HA -0.146 4.172 4.320 -0.003 0.000 0.206 15 K C 1.981 178.609 176.600 0.048 0.000 1.050 15 K CA 1.459 57.760 56.287 0.023 0.000 0.935 15 K CB 0.028 32.499 32.500 -0.047 0.000 0.715 15 K HN 0.111 nan 8.250 nan 0.000 0.439 16 K N -1.141 119.292 120.400 0.056 0.000 2.217 16 K HA -0.061 4.257 4.320 -0.003 0.000 0.202 16 K C 1.877 178.548 176.600 0.118 0.000 1.051 16 K CA 0.904 57.226 56.287 0.058 0.000 0.952 16 K CB -0.138 32.391 32.500 0.047 0.000 0.736 16 K HN 0.044 nan 8.250 nan 0.000 0.453 17 F N 2.175 122.146 119.950 0.036 0.000 2.163 17 F HA -0.106 4.422 4.527 0.000 0.000 0.297 17 F C 1.994 177.807 175.800 0.021 0.000 1.094 17 F CA 1.375 59.396 58.000 0.035 0.000 1.290 17 F CB 0.075 39.100 39.000 0.041 0.000 1.017 17 F HN 0.027 nan 8.300 nan 0.000 0.483 18 E N -0.482 119.836 120.200 0.196 0.000 2.150 18 E HA -0.237 4.111 4.350 -0.003 0.000 0.193 18 E C 2.038 178.668 176.600 0.050 0.000 0.985 18 E CA 1.106 57.572 56.400 0.111 0.000 0.814 18 E CB -0.242 29.513 29.700 0.091 0.000 0.752 18 E HN 0.514 nan 8.360 nan 0.000 0.466 19 E N 1.027 121.246 120.200 0.031 0.000 2.047 19 E HA -0.166 4.182 4.350 -0.003 0.000 0.191 19 E C 2.149 178.741 176.600 -0.014 0.000 0.987 19 E CA 0.593 56.996 56.400 0.005 0.000 0.799 19 E CB 0.056 29.753 29.700 -0.005 0.000 0.752 19 E HN 0.205 nan 8.360 nan 0.000 0.449 20 L N 0.699 121.889 121.223 -0.056 0.000 2.079 20 L HA -0.211 4.127 4.340 -0.003 0.000 0.210 20 L C 2.641 179.483 176.870 -0.047 0.000 1.081 20 L CA 0.780 55.564 54.840 -0.093 0.000 0.752 20 L CB -0.347 41.578 42.059 -0.224 0.000 0.896 20 L HN 0.281 nan 8.230 nan 0.000 0.433 21 L N -0.284 120.920 121.223 -0.032 0.000 2.046 21 L HA -0.237 4.102 4.340 -0.003 0.000 0.208 21 L C 2.692 179.608 176.870 0.077 0.000 1.077 21 L CA 1.488 56.349 54.840 0.036 0.000 0.747 21 L CB -0.235 41.853 42.059 0.049 0.000 0.896 21 L HN 0.226 nan 8.230 nan 0.000 0.432 22 K N -0.336 120.091 120.400 0.045 0.000 2.097 22 K HA -0.162 4.156 4.320 -0.003 0.000 0.206 22 K C 2.051 178.670 176.600 0.033 0.000 1.049 22 K CA 1.061 57.369 56.287 0.036 0.000 0.933 22 K CB -0.127 32.386 32.500 0.023 0.000 0.717 22 K HN 0.275 nan 8.250 nan 0.000 0.442 23 L N 0.077 121.321 121.223 0.035 0.000 2.046 23 L HA -0.208 4.130 4.340 -0.003 0.000 0.208 23 L C 2.598 179.502 176.870 0.058 0.000 1.077 23 L CA 1.318 56.176 54.840 0.031 0.000 0.747 23 L CB -0.451 41.621 42.059 0.021 0.000 0.896 23 L HN 0.299 nan 8.230 nan 0.000 0.432 24 H N 0.168 119.221 119.070 -0.029 0.000 2.353 24 H HA -0.244 4.308 4.556 -0.005 0.000 0.300 24 H C 2.172 177.490 175.328 -0.016 0.000 1.090 24 H CA 2.145 58.177 56.048 -0.027 0.000 1.327 24 H CB 0.108 29.849 29.762 -0.034 0.000 1.383 24 H HN 0.362 nan 8.280 nan 0.000 0.508 25 E N -0.100 120.087 120.200 -0.021 0.000 2.051 25 E HA -0.201 4.147 4.350 -0.003 0.000 0.192 25 E C 1.905 178.452 176.600 -0.088 0.000 0.991 25 E CA 1.279 57.630 56.400 -0.081 0.000 0.799 25 E CB 0.065 29.757 29.700 -0.013 0.000 0.748 25 E HN 0.462 nan 8.360 nan 0.000 0.449 26 E N 0.880 121.052 120.200 -0.047 0.000 2.049 26 E HA -0.216 4.132 4.350 -0.003 0.000 0.198 26 E C 2.211 178.776 176.600 -0.059 0.000 1.007 26 E CA 1.211 57.587 56.400 -0.040 0.000 0.809 26 E CB -0.348 29.340 29.700 -0.019 0.000 0.749 26 E HN 0.360 nan 8.360 nan 0.000 0.450 27 R N 0.354 120.812 120.500 -0.070 0.000 2.096 27 R HA -0.115 4.223 4.340 -0.003 0.000 0.240 27 R C 2.700 178.935 176.300 -0.108 0.000 1.139 27 R CA 1.185 57.240 56.100 -0.075 0.000 0.952 27 R CB -0.702 29.563 30.300 -0.059 0.000 0.854 27 R HN 0.225 nan 8.270 nan 0.000 0.436 28 L N 0.731 121.844 121.223 -0.184 0.000 2.046 28 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 28 L C 2.681 179.494 176.870 -0.095 0.000 1.077 28 L CA 1.351 56.092 54.840 -0.165 0.000 0.747 28 L CB -0.528 41.392 42.059 -0.232 0.000 0.896 28 L HN 0.192 nan 8.230 nan 0.000 0.432 29 K N 0.528 120.880 120.400 -0.081 0.000 2.001 29 K HA -0.223 4.095 4.320 -0.003 0.000 0.214 29 K C 2.248 178.824 176.600 -0.040 0.000 1.050 29 K CA 1.655 57.912 56.287 -0.051 0.000 0.934 29 K CB -0.016 32.460 32.500 -0.040 0.000 0.718 29 K HN 0.180 nan 8.250 nan 0.000 0.443 30 K N 0.376 120.753 120.400 -0.039 0.000 2.097 30 K HA -0.112 4.207 4.320 -0.003 0.000 0.206 30 K C 1.558 178.140 176.600 -0.029 0.000 1.049 30 K CA 0.586 56.856 56.287 -0.029 0.000 0.933 30 K CB -0.118 32.367 32.500 -0.025 0.000 0.717 30 K HN 0.254 nan 8.250 nan 0.000 0.442 31 M N 0.000 119.577 119.600 -0.038 0.000 2.572 31 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 31 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 31 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 31 M HN 0.000 nan 8.290 nan 0.000 0.411