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_B 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 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.923 174.900 0.039 0.000 0.946 2 G CA 0.000 45.127 45.100 0.045 0.000 0.502 3 G N -0.916 107.901 108.800 0.029 0.000 2.634 3 G HA2 0.492 4.450 3.960 -0.002 0.000 0.255 3 G HA3 0.492 4.450 3.960 -0.002 0.000 0.255 3 G C 1.384 176.319 174.900 0.059 0.000 1.205 3 G CA 0.695 45.813 45.100 0.029 0.000 0.884 3 G HN 1.638 nan 8.290 nan 0.000 0.549 4 G N -1.170 107.668 108.800 0.064 0.000 2.621 4 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.215 4 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.215 4 G C 1.178 176.170 174.900 0.153 0.000 1.127 4 G CA 1.156 46.335 45.100 0.133 0.000 0.747 4 G HN 0.710 nan 8.290 nan 0.000 0.561 5 E N -0.053 120.195 120.200 0.080 0.000 2.042 5 E HA -0.012 4.336 4.350 -0.002 0.000 0.189 5 E C 2.366 178.971 176.600 0.008 0.000 0.974 5 E CA 0.189 56.614 56.400 0.042 0.000 0.806 5 E CB -0.123 29.589 29.700 0.019 0.000 0.769 5 E HN 0.487 nan 8.360 nan 0.000 0.451 6 I N 1.049 121.608 120.570 -0.019 0.000 2.567 6 I HA -0.219 3.950 4.170 -0.002 0.000 0.257 6 I C 2.282 178.236 176.117 -0.272 0.000 1.184 6 I CA 0.663 61.870 61.300 -0.155 0.000 1.451 6 I CB -0.448 37.461 38.000 -0.153 0.000 1.089 6 I HN 0.448 nan 8.210 nan 0.000 0.441 7 W N 2.846 124.014 121.300 -0.219 0.000 2.388 7 W HA -0.194 4.465 4.660 -0.002 0.000 0.294 7 W C 2.138 178.627 176.519 -0.049 0.000 1.212 7 W CA 1.056 58.330 57.345 -0.119 0.000 1.271 7 W CB 0.019 29.467 29.460 -0.020 0.000 1.126 7 W HN 0.055 nan 8.180 nan 0.000 0.535 8 K N 0.529 120.807 120.400 -0.204 0.000 2.103 8 K HA -0.202 4.117 4.320 -0.002 0.000 0.207 8 K C 2.078 178.526 176.600 -0.252 0.000 1.048 8 K CA 1.768 57.895 56.287 -0.267 0.000 0.930 8 K CB -0.542 31.901 32.500 -0.095 0.000 0.716 8 K HN 0.242 nan 8.250 nan 0.000 0.444 9 L N 0.092 121.214 121.223 -0.169 0.000 2.056 9 L HA -0.193 4.145 4.340 -0.002 0.000 0.207 9 L C 2.401 179.327 176.870 0.092 0.000 1.078 9 L CA 1.087 55.920 54.840 -0.012 0.000 0.749 9 L CB -0.553 41.503 42.059 -0.004 0.000 0.901 9 L HN 0.279 nan 8.230 nan 0.000 0.433 10 H N -0.445 118.556 119.070 -0.114 0.000 2.353 10 H HA -0.201 4.354 4.556 -0.001 0.000 0.300 10 H C 2.132 177.269 175.328 -0.318 0.000 1.090 10 H CA 1.538 57.491 56.048 -0.159 0.000 1.327 10 H CB -0.157 29.527 29.762 -0.129 0.000 1.383 10 H HN 0.388 nan 8.280 nan 0.000 0.508 11 E N 0.619 120.492 120.200 -0.546 0.000 2.072 11 E HA -0.178 4.171 4.350 -0.002 0.000 0.191 11 E C 2.198 178.658 176.600 -0.233 0.000 0.985 11 E CA 0.914 56.993 56.400 -0.534 0.000 0.801 11 E CB 0.143 29.379 29.700 -0.774 0.000 0.750 11 E HN 0.557 nan 8.360 nan 0.000 0.452 12 E N -0.708 119.375 120.200 -0.196 0.000 2.118 12 E HA -0.211 4.138 4.350 -0.002 0.000 0.195 12 E C 1.469 177.909 176.600 -0.267 0.000 0.992 12 E CA 1.318 57.582 56.400 -0.227 0.000 0.804 12 E CB -0.096 29.444 29.700 -0.268 0.000 0.741 12 E HN 0.306 nan 8.360 nan 0.000 0.458 13 F N -0.133 119.791 119.950 -0.043 0.000 2.530 13 F HA 0.124 4.649 4.527 -0.003 0.000 0.292 13 F C 1.891 177.733 175.800 0.069 0.000 1.109 13 F CA 0.210 58.230 58.000 0.033 0.000 1.450 13 F CB 0.110 39.136 39.000 0.045 0.000 1.114 13 F HN -0.008 nan 8.300 nan 0.000 0.560 14 L N -0.207 121.089 121.223 0.121 0.000 2.131 14 L HA -0.200 4.138 4.340 -0.002 0.000 0.210 14 L C 2.412 179.360 176.870 0.129 0.000 1.092 14 L CA 1.092 55.974 54.840 0.069 0.000 0.759 14 L CB -0.427 41.621 42.059 -0.018 0.000 0.903 14 L HN -0.020 nan 8.230 nan 0.000 0.435 15 K N 0.751 121.181 120.400 0.051 0.000 2.057 15 K HA -0.149 4.169 4.320 -0.002 0.000 0.206 15 K C 1.965 178.595 176.600 0.051 0.000 1.050 15 K CA 1.488 57.791 56.287 0.025 0.000 0.935 15 K CB 0.007 32.481 32.500 -0.043 0.000 0.715 15 K HN 0.123 nan 8.250 nan 0.000 0.439 16 K N -1.169 119.265 120.400 0.058 0.000 2.288 16 K HA -0.060 4.259 4.320 -0.002 0.000 0.201 16 K C 1.880 178.550 176.600 0.116 0.000 1.048 16 K CA 0.880 57.200 56.287 0.055 0.000 0.956 16 K CB -0.138 32.383 32.500 0.034 0.000 0.746 16 K HN 0.046 nan 8.250 nan 0.000 0.461 17 F N 2.145 122.115 119.950 0.033 0.000 2.163 17 F HA -0.094 4.433 4.527 -0.001 0.000 0.297 17 F C 2.001 177.814 175.800 0.022 0.000 1.094 17 F CA 1.340 59.361 58.000 0.036 0.000 1.290 17 F CB 0.100 39.126 39.000 0.043 0.000 1.017 17 F HN 0.022 nan 8.300 nan 0.000 0.483 18 E N -0.442 119.878 120.200 0.201 0.000 2.150 18 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 18 E C 2.044 178.677 176.600 0.055 0.000 0.985 18 E CA 1.129 57.598 56.400 0.114 0.000 0.814 18 E CB -0.236 29.520 29.700 0.093 0.000 0.752 18 E HN 0.505 nan 8.360 nan 0.000 0.466 19 E N 1.023 121.244 120.200 0.035 0.000 2.047 19 E HA -0.176 4.173 4.350 -0.002 0.000 0.191 19 E C 2.146 178.739 176.600 -0.010 0.000 0.987 19 E CA 0.644 57.049 56.400 0.007 0.000 0.799 19 E CB 0.043 29.740 29.700 -0.005 0.000 0.752 19 E HN 0.202 nan 8.360 nan 0.000 0.449 20 L N 0.670 121.864 121.223 -0.050 0.000 2.083 20 L HA -0.210 4.129 4.340 -0.002 0.000 0.209 20 L C 2.644 179.493 176.870 -0.035 0.000 1.083 20 L CA 0.782 55.571 54.840 -0.085 0.000 0.752 20 L CB -0.325 41.606 42.059 -0.214 0.000 0.899 20 L HN 0.283 nan 8.230 nan 0.000 0.433 21 L N -0.328 120.883 121.223 -0.021 0.000 2.046 21 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 21 L C 2.687 179.605 176.870 0.081 0.000 1.077 21 L CA 1.476 56.344 54.840 0.046 0.000 0.747 21 L CB -0.225 41.868 42.059 0.058 0.000 0.896 21 L HN 0.226 nan 8.230 nan 0.000 0.432 22 K N -0.342 120.086 120.400 0.048 0.000 2.057 22 K HA -0.163 4.156 4.320 -0.002 0.000 0.207 22 K C 2.050 178.669 176.600 0.032 0.000 1.049 22 K CA 1.068 57.377 56.287 0.036 0.000 0.931 22 K CB -0.140 32.374 32.500 0.023 0.000 0.714 22 K HN 0.273 nan 8.250 nan 0.000 0.440 23 L N 0.149 121.392 121.223 0.034 0.000 2.046 23 L HA -0.217 4.121 4.340 -0.002 0.000 0.208 23 L C 2.610 179.511 176.870 0.052 0.000 1.077 23 L CA 1.367 56.224 54.840 0.029 0.000 0.747 23 L CB -0.474 41.597 42.059 0.021 0.000 0.896 23 L HN 0.311 nan 8.230 nan 0.000 0.432 24 H N 0.135 119.188 119.070 -0.028 0.000 2.353 24 H HA -0.234 4.321 4.556 -0.003 0.000 0.300 24 H C 2.176 177.495 175.328 -0.015 0.000 1.090 24 H CA 2.091 58.124 56.048 -0.025 0.000 1.327 24 H CB 0.117 29.860 29.762 -0.032 0.000 1.383 24 H HN 0.361 nan 8.280 nan 0.000 0.508 25 E N -0.101 120.077 120.200 -0.038 0.000 2.077 25 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 25 E C 1.861 178.405 176.600 -0.092 0.000 0.989 25 E CA 1.228 57.575 56.400 -0.087 0.000 0.800 25 E CB 0.083 29.774 29.700 -0.015 0.000 0.746 25 E HN 0.460 nan 8.360 nan 0.000 0.452 26 E N 0.880 121.049 120.200 -0.052 0.000 2.038 26 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 26 E C 2.211 178.774 176.600 -0.062 0.000 1.000 26 E CA 1.132 57.506 56.400 -0.043 0.000 0.803 26 E CB -0.321 29.366 29.700 -0.022 0.000 0.750 26 E HN 0.353 nan 8.360 nan 0.000 0.448 27 R N 0.365 120.820 120.500 -0.076 0.000 2.083 27 R HA -0.100 4.239 4.340 -0.002 0.000 0.237 27 R C 2.691 178.925 176.300 -0.110 0.000 1.137 27 R CA 1.097 57.149 56.100 -0.079 0.000 0.951 27 R CB -0.662 29.600 30.300 -0.065 0.000 0.851 27 R HN 0.221 nan 8.270 nan 0.000 0.434 28 L N 0.741 121.852 121.223 -0.187 0.000 2.046 28 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 28 L C 2.681 179.494 176.870 -0.095 0.000 1.077 28 L CA 1.373 56.114 54.840 -0.165 0.000 0.747 28 L CB -0.540 41.381 42.059 -0.230 0.000 0.896 28 L HN 0.188 nan 8.230 nan 0.000 0.432 29 K N 0.568 120.919 120.400 -0.082 0.000 2.001 29 K HA -0.229 4.090 4.320 -0.002 0.000 0.214 29 K C 2.241 178.816 176.600 -0.041 0.000 1.050 29 K CA 1.708 57.965 56.287 -0.051 0.000 0.934 29 K CB -0.030 32.445 32.500 -0.041 0.000 0.718 29 K HN 0.174 nan 8.250 nan 0.000 0.443 30 K N 0.392 120.768 120.400 -0.039 0.000 2.103 30 K HA -0.132 4.186 4.320 -0.002 0.000 0.207 30 K C 1.577 178.159 176.600 -0.029 0.000 1.048 30 K CA 0.709 56.979 56.287 -0.030 0.000 0.930 30 K CB -0.152 32.333 32.500 -0.026 0.000 0.716 30 K HN 0.269 nan 8.250 nan 0.000 0.444 31 M N 0.000 119.577 119.600 -0.038 0.000 2.572 31 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 31 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 31 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 31 M HN 0.000 nan 8.290 nan 0.000 0.411