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 1zim_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKQYHLE NEVARLKKLV GE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.298 176.300 -0.003 0.000 0.893 1 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 2 M N 2.197 121.795 119.600 -0.002 0.000 2.110 2 M HA -0.208 4.272 4.480 0.000 0.000 0.257 2 M C 2.115 178.414 176.300 -0.003 0.000 1.071 2 M CA 2.197 57.496 55.300 -0.002 0.000 1.096 2 M CB -0.209 32.390 32.600 -0.001 0.000 1.300 2 M HN 0.049 nan 8.290 nan 0.000 0.411 3 K N -0.169 120.229 120.400 -0.003 0.000 2.044 3 K HA -0.261 4.059 4.320 0.000 0.000 0.210 3 K C 1.976 178.573 176.600 -0.005 0.000 1.049 3 K CA 2.180 58.465 56.287 -0.004 0.000 0.927 3 K CB -0.436 32.062 32.500 -0.003 0.000 0.713 3 K HN 0.535 nan 8.250 nan 0.000 0.443 4 Q N 0.039 119.835 119.800 -0.005 0.000 2.030 4 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 4 Q C 2.066 178.061 176.000 -0.008 0.000 0.986 4 Q CA 2.020 57.819 55.803 -0.007 0.000 0.843 4 Q CB -0.215 28.520 28.738 -0.006 0.000 0.904 4 Q HN 0.384 nan 8.270 nan 0.000 0.420 5 L N 0.534 121.753 121.223 -0.007 0.000 1.970 5 L HA -0.250 4.090 4.340 0.000 0.000 0.212 5 L C 2.497 179.361 176.870 -0.010 0.000 1.071 5 L CA 1.927 56.762 54.840 -0.008 0.000 0.751 5 L CB -0.628 41.427 42.059 -0.006 0.000 0.889 5 L HN 0.386 nan 8.230 nan 0.000 0.432 6 E N -0.146 120.049 120.200 -0.008 0.000 2.147 6 E HA -0.269 4.081 4.350 0.000 0.000 0.199 6 E C 1.701 178.293 176.600 -0.013 0.000 1.005 6 E CA 1.545 57.940 56.400 -0.009 0.000 0.810 6 E CB -0.244 29.453 29.700 -0.006 0.000 0.736 6 E HN 0.534 nan 8.360 nan 0.000 0.460 7 D N 0.820 121.213 120.400 -0.013 0.000 2.077 7 D HA -0.137 4.503 4.640 0.000 0.000 0.193 7 D C 1.841 178.128 176.300 -0.022 0.000 0.989 7 D CA 1.071 55.062 54.000 -0.016 0.000 0.831 7 D CB -0.227 40.565 40.800 -0.013 0.000 0.979 7 D HN -0.089 nan 8.370 nan 0.000 0.449 8 K N 0.484 120.872 120.400 -0.020 0.000 2.286 8 K HA -0.068 4.252 4.320 0.000 0.000 0.203 8 K C 1.720 178.302 176.600 -0.030 0.000 1.045 8 K CA 0.379 56.653 56.287 -0.023 0.000 0.935 8 K CB -0.322 32.168 32.500 -0.017 0.000 0.737 8 K HN 0.012 nan 8.250 nan 0.000 0.460 9 V N 0.360 120.256 119.914 -0.030 0.000 2.725 9 V HA -0.055 4.065 4.120 0.000 0.000 0.247 9 V C 1.834 177.894 176.094 -0.057 0.000 1.058 9 V CA 1.160 63.439 62.300 -0.036 0.000 1.080 9 V CB -0.126 31.683 31.823 -0.023 0.000 0.713 9 V HN 0.278 nan 8.190 nan 0.000 0.465 10 E N 0.092 120.260 120.200 -0.054 0.000 2.216 10 E HA -0.197 4.153 4.350 0.000 0.000 0.192 10 E C 2.073 178.609 176.600 -0.106 0.000 0.988 10 E CA 0.971 57.326 56.400 -0.074 0.000 0.834 10 E CB 0.191 29.865 29.700 -0.043 0.000 0.772 10 E HN 0.794 nan 8.360 nan 0.000 0.479 11 E N 1.121 121.272 120.200 -0.081 0.000 2.051 11 E HA -0.104 4.246 4.350 0.000 0.000 0.189 11 E C 2.230 178.773 176.600 -0.095 0.000 0.979 11 E CA 0.405 56.758 56.400 -0.077 0.000 0.803 11 E CB -0.077 29.593 29.700 -0.050 0.000 0.761 11 E HN 0.134 nan 8.360 nan 0.000 0.451 12 L N 0.796 121.968 121.223 -0.084 0.000 2.083 12 L HA -0.136 4.204 4.340 0.000 0.000 0.209 12 L C 2.647 179.435 176.870 -0.136 0.000 1.083 12 L CA 0.784 55.576 54.840 -0.081 0.000 0.752 12 L CB -0.246 41.779 42.059 -0.056 0.000 0.899 12 L HN 0.343 nan 8.230 nan 0.000 0.433 13 L N -1.484 119.618 121.223 -0.201 0.000 2.156 13 L HA -0.163 4.177 4.340 0.000 0.000 0.208 13 L C 2.728 179.163 176.870 -0.725 0.000 1.095 13 L CA 0.732 55.346 54.840 -0.376 0.000 0.770 13 L CB -0.161 41.697 42.059 -0.335 0.000 0.914 13 L HN 0.221 nan 8.230 nan 0.000 0.439 14 S N 0.099 115.524 115.700 -0.459 0.000 2.345 14 S HA -0.170 4.300 4.470 0.000 0.000 0.220 14 S C 1.924 176.386 174.600 -0.229 0.000 1.031 14 S CA 1.247 59.206 58.200 -0.401 0.000 0.996 14 S CB 0.074 63.166 63.200 -0.179 0.000 0.882 14 S HN 0.334 nan 8.310 nan 0.000 0.445 15 K N 0.707 121.030 120.400 -0.128 0.000 2.103 15 K HA -0.171 4.149 4.320 0.000 0.000 0.207 15 K C 2.465 179.080 176.600 0.026 0.000 1.048 15 K CA 1.463 57.741 56.287 -0.015 0.000 0.930 15 K CB -0.271 32.221 32.500 -0.012 0.000 0.716 15 K HN 0.460 nan 8.250 nan 0.000 0.444 16 Q N -0.112 119.661 119.800 -0.044 0.000 2.084 16 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 16 Q C 1.814 177.901 176.000 0.146 0.000 0.978 16 Q CA 1.415 57.231 55.803 0.021 0.000 0.844 16 Q CB 0.018 28.751 28.738 -0.008 0.000 0.898 16 Q HN 0.324 nan 8.270 nan 0.000 0.426 17 Y N -0.512 119.819 120.300 0.051 0.000 2.165 17 Y HA -0.262 4.288 4.550 0.000 0.000 0.286 17 Y C 2.280 178.228 175.900 0.080 0.000 1.155 17 Y CA 1.428 59.560 58.100 0.053 0.000 1.164 17 Y CB -1.237 37.256 38.460 0.055 0.000 0.978 17 Y HN 0.377 nan 8.280 nan 0.000 0.513 18 H N -0.279 118.892 119.070 0.167 0.000 2.299 18 H HA -0.128 4.428 4.556 -0.000 0.000 0.302 18 H C 2.394 177.759 175.328 0.061 0.000 1.078 18 H CA 1.264 57.366 56.048 0.089 0.000 1.323 18 H CB -0.241 29.553 29.762 0.053 0.000 1.381 18 H HN 0.240 nan 8.280 nan 0.000 0.498 19 L N 0.947 122.163 121.223 -0.012 0.000 2.043 19 L HA -0.220 4.120 4.340 0.000 0.000 0.212 19 L C 2.419 179.238 176.870 -0.085 0.000 1.075 19 L CA 1.681 56.469 54.840 -0.088 0.000 0.752 19 L CB -0.327 41.731 42.059 -0.003 0.000 0.891 19 L HN 0.501 nan 8.230 nan 0.000 0.432 20 E N -0.573 119.618 120.200 -0.014 0.000 2.072 20 E HA -0.190 4.160 4.350 0.000 0.000 0.191 20 E C 1.818 178.398 176.600 -0.032 0.000 0.985 20 E CA 0.929 57.326 56.400 -0.005 0.000 0.801 20 E CB -0.136 29.588 29.700 0.040 0.000 0.750 20 E HN 0.533 nan 8.360 nan 0.000 0.452 21 N N 1.124 119.801 118.700 -0.039 0.000 2.166 21 N HA -0.146 4.594 4.740 0.000 0.000 0.186 21 N C 1.667 177.127 175.510 -0.084 0.000 1.019 21 N CA 0.859 53.885 53.050 -0.040 0.000 0.856 21 N CB -0.139 38.351 38.487 0.005 0.000 0.993 21 N HN 0.197 nan 8.380 nan 0.000 0.426 22 E N 0.503 120.596 120.200 -0.179 0.000 2.051 22 E HA -0.070 4.280 4.350 0.000 0.000 0.192 22 E C 2.064 178.611 176.600 -0.089 0.000 0.991 22 E CA 0.578 56.876 56.400 -0.170 0.000 0.799 22 E CB -0.293 29.243 29.700 -0.272 0.000 0.748 22 E HN 0.111 nan 8.360 nan 0.000 0.449 23 V N 1.429 121.298 119.914 -0.075 0.000 2.427 23 V HA -0.213 3.907 4.120 0.000 0.000 0.248 23 V C 2.375 178.450 176.094 -0.032 0.000 1.051 23 V CA 1.630 63.904 62.300 -0.044 0.000 1.048 23 V CB -0.639 31.164 31.823 -0.033 0.000 0.666 23 V HN 0.238 nan 8.190 nan 0.000 0.456 24 A N 0.445 123.246 122.820 -0.032 0.000 1.898 24 A HA -0.241 4.079 4.320 0.000 0.000 0.216 24 A C 2.403 179.975 177.584 -0.020 0.000 1.181 24 A CA 1.946 53.970 52.037 -0.022 0.000 0.620 24 A CB -0.555 18.433 19.000 -0.019 0.000 0.819 24 A HN 0.537 nan 8.150 nan 0.000 0.442 25 R N -0.314 120.171 120.500 -0.025 0.000 2.115 25 R HA 0.025 4.365 4.340 0.000 0.000 0.230 25 R C 1.809 178.099 176.300 -0.018 0.000 1.111 25 R CA 1.245 57.334 56.100 -0.019 0.000 0.976 25 R CB -0.386 29.902 30.300 -0.019 0.000 0.870 25 R HN 0.487 nan 8.270 nan 0.000 0.445 26 L N 0.770 121.979 121.223 -0.023 0.000 2.093 26 L HA -0.114 4.226 4.340 0.000 0.000 0.208 26 L C 2.503 179.366 176.870 -0.013 0.000 1.085 26 L CA 1.374 56.204 54.840 -0.017 0.000 0.755 26 L CB -0.225 41.822 42.059 -0.020 0.000 0.904 26 L HN 0.252 nan 8.230 nan 0.000 0.435 27 K N -0.080 120.312 120.400 -0.013 0.000 2.097 27 K HA -0.244 4.076 4.320 0.000 0.000 0.205 27 K C 2.114 178.710 176.600 -0.008 0.000 1.050 27 K CA 1.313 57.594 56.287 -0.010 0.000 0.938 27 K CB 0.073 32.567 32.500 -0.010 0.000 0.718 27 K HN 0.035 nan 8.250 nan 0.000 0.442 28 K N 1.171 121.566 120.400 -0.008 0.000 1.985 28 K HA -0.119 4.201 4.320 0.000 0.000 0.210 28 K C 1.867 178.464 176.600 -0.005 0.000 1.047 28 K CA 1.130 57.414 56.287 -0.006 0.000 0.932 28 K CB -0.218 32.278 32.500 -0.006 0.000 0.716 28 K HN -0.010 nan 8.250 nan 0.000 0.439 29 L N -0.134 121.086 121.223 -0.005 0.000 1.908 29 L HA -0.274 4.066 4.340 0.000 0.000 0.227 29 L C 2.174 179.041 176.870 -0.004 0.000 1.087 29 L CA 1.552 56.389 54.840 -0.004 0.000 0.797 29 L CB -1.130 40.926 42.059 -0.004 0.000 0.893 29 L HN 0.043 nan 8.230 nan 0.000 0.432 30 V N -0.610 119.302 119.914 -0.004 0.000 2.256 30 V HA -0.309 3.811 4.120 0.000 0.000 0.256 30 V C 0.923 177.015 176.094 -0.003 0.000 1.060 30 V CA 1.987 64.284 62.300 -0.004 0.000 1.081 30 V CB -1.271 30.549 31.823 -0.005 0.000 0.709 30 V HN 0.769 nan 8.190 nan 0.000 0.471 31 G N -1.208 107.590 108.800 -0.004 0.000 2.351 31 G HA2 0.445 4.405 3.960 0.000 0.000 0.296 31 G HA3 0.445 4.405 3.960 0.000 0.000 0.296 31 G C -1.138 173.760 174.900 -0.004 0.000 1.685 31 G CA -0.186 44.913 45.100 -0.003 0.000 0.936 31 G HN 0.602 nan 8.290 nan 0.000 0.714 32 E N 0.000 120.198 120.200 -0.003 0.000 0.000 32 E HA 0.000 4.350 4.350 0.000 0.000 0.000 32 E CA 0.000 56.398 56.400 -0.003 0.000 0.000 32 E CB 0.000 29.698 29.700 -0.004 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000