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 1zmm_1_C DATA FIRST_RESID 1 DATA SEQUENCE VcScRLVFcR RTELRVGNcL IGGVSFTYcc T 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.045 176.094 -0.082 0.000 1.182 1 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 1 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 2 c N 2.314 120.855 118.600 -0.098 0.000 2.529 2 c HA 0.953 5.526 4.570 0.005 0.000 0.329 2 c C 0.335 174.344 174.090 -0.135 0.000 1.194 2 c CA -0.498 55.685 56.329 -0.243 0.000 1.779 2 c CB 1.879 44.102 42.510 -0.479 0.000 2.322 2 c HN 0.958 nan 8.230 nan 0.000 0.500 3 S N -0.055 115.539 115.700 -0.178 0.000 2.540 3 S HA 0.409 4.881 4.470 0.005 0.000 0.275 3 S C -1.029 173.626 174.600 0.093 0.000 1.123 3 S CA -0.458 57.740 58.200 -0.003 0.000 0.907 3 S CB 1.118 64.321 63.200 0.004 0.000 1.081 3 S HN 0.801 nan 8.310 nan 0.000 0.476 4 c N 3.482 122.178 118.600 0.159 0.000 2.442 4 c HA 0.429 5.002 4.570 0.005 0.000 0.362 4 c C 0.763 175.004 174.090 0.251 0.000 1.242 4 c CA -0.592 55.833 56.329 0.161 0.000 1.741 4 c CB -1.303 41.082 42.510 -0.208 0.000 2.378 4 c HN 0.634 nan 8.230 nan 0.000 0.549 5 R N 3.158 123.859 120.500 0.335 0.000 2.514 5 R HA 0.341 4.684 4.340 0.005 0.000 0.301 5 R C 0.574 177.027 176.300 0.256 0.000 0.962 5 R CA -0.657 55.612 56.100 0.281 0.000 0.882 5 R CB 1.352 31.739 30.300 0.144 0.000 1.143 5 R HN 0.711 nan 8.270 nan 0.000 0.452 6 L N 1.646 122.928 121.223 0.098 0.000 2.201 6 L HA -0.116 4.226 4.340 0.005 0.000 0.212 6 L C 1.225 177.958 176.870 -0.229 0.000 1.105 6 L CA 1.141 55.848 54.840 -0.222 0.000 0.775 6 L CB 0.012 41.942 42.059 -0.214 0.000 0.913 6 L HN 0.440 nan 8.230 nan 0.000 0.440 7 V N -2.862 116.930 119.914 -0.203 0.000 5.043 7 V HA 0.197 4.319 4.120 0.005 0.000 0.147 7 V C 0.025 175.929 176.094 -0.316 0.000 0.943 7 V CA -0.480 61.571 62.300 -0.416 0.000 1.408 7 V CB -0.063 31.387 31.823 -0.621 0.000 2.221 7 V HN -0.156 nan 8.190 nan 0.000 0.440 8 F N -0.214 119.742 119.950 0.011 0.000 2.432 8 F HA 0.505 5.034 4.527 0.003 0.000 0.329 8 F C 0.427 176.239 175.800 0.020 0.000 1.076 8 F CA -0.848 57.160 58.000 0.013 0.000 1.018 8 F CB 0.858 39.861 39.000 0.006 0.000 1.201 8 F HN 0.239 nan 8.300 nan 0.000 0.489 9 c N 2.013 120.753 118.600 0.232 0.000 2.689 9 c HA 0.192 4.765 4.570 0.005 0.000 0.409 9 c C 0.977 175.136 174.090 0.115 0.000 1.293 9 c CA -0.815 55.589 56.329 0.124 0.000 2.136 9 c CB -0.207 42.346 42.510 0.071 0.000 2.719 9 c HN 0.744 nan 8.230 nan 0.000 0.644 10 R N 1.186 121.727 120.500 0.069 0.000 2.738 10 R HA 0.077 4.420 4.340 0.005 0.000 0.268 10 R C 1.461 177.775 176.300 0.024 0.000 1.062 10 R CA -0.180 55.950 56.100 0.049 0.000 1.158 10 R CB 0.417 30.735 30.300 0.030 0.000 1.046 10 R HN 0.699 nan 8.270 nan 0.000 0.493 11 R N 0.175 120.682 120.500 0.011 0.000 2.152 11 R HA -0.103 4.240 4.340 0.005 0.000 0.232 11 R C 1.552 177.847 176.300 -0.008 0.000 1.117 11 R CA 1.925 58.020 56.100 -0.007 0.000 0.981 11 R CB -0.116 30.177 30.300 -0.012 0.000 0.870 11 R HN 0.717 nan 8.270 nan 0.000 0.451 12 T N -2.501 112.051 114.554 -0.004 0.000 3.144 12 T HA 0.169 4.522 4.350 0.005 0.000 0.249 12 T C 0.311 175.004 174.700 -0.012 0.000 1.089 12 T CA -0.078 62.017 62.100 -0.008 0.000 0.989 12 T CB 0.195 69.059 68.868 -0.007 0.000 0.992 12 T HN 0.107 nan 8.240 nan 0.000 0.540 13 E N 0.601 120.795 120.200 -0.011 0.000 2.249 13 E HA 0.663 5.016 4.350 0.005 0.000 0.263 13 E C -1.012 175.577 176.600 -0.017 0.000 0.950 13 E CA -0.971 55.417 56.400 -0.020 0.000 0.827 13 E CB 1.938 31.626 29.700 -0.020 0.000 1.220 13 E HN 0.241 nan 8.360 nan 0.000 0.411 14 L N 1.549 122.755 121.223 -0.028 0.000 2.322 14 L HA 0.480 4.822 4.340 0.005 0.000 0.281 14 L C 0.119 176.977 176.870 -0.020 0.000 1.014 14 L CA -0.802 54.027 54.840 -0.019 0.000 0.815 14 L CB 1.542 43.590 42.059 -0.019 0.000 1.247 14 L HN 0.344 nan 8.230 nan 0.000 0.421 15 R N 2.080 122.585 120.500 0.008 0.000 2.351 15 R HA 0.197 4.540 4.340 0.005 0.000 0.318 15 R C -0.046 176.277 176.300 0.038 0.000 1.055 15 R CA -0.081 56.037 56.100 0.031 0.000 0.968 15 R CB 0.824 31.155 30.300 0.053 0.000 0.974 15 R HN 0.594 nan 8.270 nan 0.000 0.439 16 V N 3.707 123.654 119.914 0.056 0.000 3.379 16 V HA 0.320 4.443 4.120 0.005 0.000 0.249 16 V C 0.957 177.146 176.094 0.159 0.000 1.184 16 V CA 1.130 63.487 62.300 0.095 0.000 1.106 16 V CB 0.752 32.621 31.823 0.078 0.000 0.826 16 V HN 1.031 nan 8.190 nan 0.000 0.465 17 G N -0.384 108.540 108.800 0.207 0.000 2.435 17 G HA2 0.255 4.218 3.960 0.005 0.000 0.228 17 G HA3 0.255 4.218 3.960 0.005 0.000 0.228 17 G C -1.932 173.076 174.900 0.180 0.000 1.198 17 G CA -0.484 44.718 45.100 0.170 0.000 0.948 17 G HN 0.108 nan 8.290 nan 0.000 0.487 18 N N -1.084 117.689 118.700 0.121 0.000 2.312 18 N HA 0.695 5.438 4.740 0.005 0.000 0.296 18 N C -1.095 174.449 175.510 0.056 0.000 1.193 18 N CA -0.133 52.987 53.050 0.116 0.000 0.773 18 N CB 1.873 40.407 38.487 0.080 0.000 1.435 18 N HN 0.731 nan 8.380 nan 0.000 0.484 19 c N 0.485 119.152 118.600 0.113 0.000 2.707 19 c HA 0.672 5.245 4.570 0.005 0.000 0.313 19 c C -0.407 173.773 174.090 0.150 0.000 1.209 19 c CA -0.813 55.536 56.329 0.035 0.000 1.635 19 c CB 0.922 43.381 42.510 -0.085 0.000 2.206 19 c HN 0.664 nan 8.230 nan 0.000 0.485 20 L N 2.824 124.089 121.223 0.069 0.000 2.372 20 L HA 0.759 5.102 4.340 0.005 0.000 0.273 20 L C -1.071 175.841 176.870 0.071 0.000 0.989 20 L CA -0.154 54.759 54.840 0.122 0.000 0.841 20 L CB 0.493 42.590 42.059 0.064 0.000 1.225 20 L HN 0.696 nan 8.230 nan 0.000 0.414 21 I N 5.188 125.857 120.570 0.165 0.000 2.468 21 I HA 0.475 4.647 4.170 0.005 0.000 0.285 21 I C 0.968 177.181 176.117 0.160 0.000 1.039 21 I CA -0.717 60.636 61.300 0.089 0.000 1.074 21 I CB 1.900 39.854 38.000 -0.077 0.000 1.228 21 I HN 0.783 nan 8.210 nan 0.000 0.436 22 G N 4.191 113.039 108.800 0.080 0.000 2.305 22 G HA2 -0.124 3.839 3.960 0.005 0.000 0.287 22 G HA3 -0.124 3.839 3.960 0.005 0.000 0.287 22 G C 1.031 175.972 174.900 0.067 0.000 1.036 22 G CA 0.698 45.839 45.100 0.068 0.000 0.887 22 G HN 1.574 nan 8.290 nan 0.000 0.505 23 G N -3.249 105.590 108.800 0.064 0.000 2.212 23 G HA2 -0.089 3.874 3.960 0.005 0.000 0.266 23 G HA3 -0.089 3.874 3.960 0.005 0.000 0.266 23 G C 0.498 175.427 174.900 0.048 0.000 0.978 23 G CA 0.690 45.818 45.100 0.046 0.000 0.632 23 G HN 1.685 nan 8.290 nan 0.000 0.537 24 V N 1.363 121.328 119.914 0.086 0.000 2.481 24 V HA 0.637 4.760 4.120 0.005 0.000 0.286 24 V C 0.676 176.815 176.094 0.075 0.000 1.042 24 V CA -0.178 62.133 62.300 0.018 0.000 0.928 24 V CB 1.760 33.552 31.823 -0.051 0.000 0.986 24 V HN 0.303 nan 8.190 nan 0.000 0.462 25 S N 4.143 119.813 115.700 -0.050 0.000 2.525 25 S HA 0.743 5.216 4.470 0.005 0.000 0.278 25 S C -0.758 173.760 174.600 -0.137 0.000 1.234 25 S CA -0.187 58.029 58.200 0.026 0.000 1.058 25 S CB 0.486 63.690 63.200 0.006 0.000 0.983 25 S HN 0.433 nan 8.310 nan 0.000 0.495 26 F N 0.386 120.344 119.950 0.013 0.000 2.593 26 F HA 0.439 4.968 4.527 0.003 0.000 0.320 26 F C 0.641 176.473 175.800 0.053 0.000 1.060 26 F CA -0.844 57.172 58.000 0.027 0.000 0.940 26 F CB 1.507 40.532 39.000 0.041 0.000 1.268 26 F HN 0.264 nan 8.300 nan 0.000 0.475 27 T N 1.044 115.749 114.554 0.252 0.000 2.799 27 T HA 0.189 4.542 4.350 0.005 0.000 0.286 27 T C -1.166 173.693 174.700 0.264 0.000 0.973 27 T CA -0.254 61.971 62.100 0.208 0.000 1.035 27 T CB 0.225 69.182 68.868 0.147 0.000 0.932 27 T HN 0.442 nan 8.240 nan 0.000 0.469 28 Y N 2.868 123.221 120.300 0.088 0.000 2.452 28 Y HA 0.408 4.960 4.550 0.003 0.000 0.348 28 Y C -0.306 175.624 175.900 0.049 0.000 0.985 28 Y CA -0.776 57.358 58.100 0.057 0.000 1.214 28 Y CB 0.218 38.699 38.460 0.034 0.000 1.136 28 Y HN 0.640 nan 8.280 nan 0.000 0.523 29 c N 5.206 123.670 118.600 -0.227 0.000 2.417 29 c HA 0.655 5.228 4.570 0.005 0.000 0.324 29 c C -0.644 173.255 174.090 -0.319 0.000 1.240 29 c CA -1.023 55.193 56.329 -0.188 0.000 1.632 29 c CB -0.184 42.294 42.510 -0.054 0.000 2.241 29 c HN 0.917 nan 8.230 nan 0.000 0.499 30 c N 2.097 120.556 118.600 -0.234 0.000 2.634 30 c HA 0.782 5.355 4.570 0.005 0.000 0.313 30 c C 0.867 174.895 174.090 -0.103 0.000 1.198 30 c CA -0.472 55.735 56.329 -0.203 0.000 1.605 30 c CB 1.538 43.929 42.510 -0.199 0.000 2.196 30 c HN 1.023 nan 8.230 nan 0.000 0.486 31 T N 0.000 114.506 114.554 -0.079 0.000 3.816 31 T HA 0.000 4.353 4.350 0.005 0.000 0.228 31 T CA 0.000 62.072 62.100 -0.047 0.000 1.349 31 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 31 T HN 0.000 nan 8.240 nan 0.000 0.658