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 1z8y_1_K DATA FIRST_RESID 1 DATA SEQUENCE WLFALFGGAS SLLIIGLMIF ACSMMLTSTR R 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.491 176.519 -0.046 0.000 1.175 1 W CA 0.000 57.356 57.345 0.018 0.000 1.226 1 W CB 0.000 29.448 29.460 -0.020 0.000 1.126 2 L N 0.041 121.341 121.223 0.129 0.000 2.201 2 L HA -0.055 4.285 4.340 0.000 0.000 0.212 2 L C 1.632 178.408 176.870 -0.157 0.000 1.105 2 L CA 1.370 56.120 54.840 -0.151 0.000 0.775 2 L CB -0.538 41.397 42.059 -0.206 0.000 0.913 2 L HN -0.053 nan 8.230 nan 0.000 0.440 3 F N -0.573 119.445 119.950 0.115 0.000 2.780 3 F HA 0.080 4.607 4.527 0.000 0.000 0.299 3 F C 2.123 177.962 175.800 0.066 0.000 1.146 3 F CA 0.528 58.598 58.000 0.117 0.000 1.428 3 F CB -0.133 38.908 39.000 0.068 0.000 1.115 3 F HN -0.028 nan 8.300 nan 0.000 0.583 4 A N -0.896 122.023 122.820 0.164 0.000 2.390 4 A HA 0.353 4.673 4.320 0.000 0.000 0.232 4 A C 1.582 179.203 177.584 0.061 0.000 1.233 4 A CA 0.192 52.281 52.037 0.086 0.000 0.907 4 A CB -0.205 18.801 19.000 0.010 0.000 0.967 4 A HN 0.395 nan 8.150 nan 0.000 0.512 5 L N -2.813 118.413 121.223 0.005 0.000 2.717 5 L HA 0.313 4.653 4.340 0.000 0.000 0.239 5 L C 1.695 178.495 176.870 -0.116 0.000 1.086 5 L CA 0.392 55.177 54.840 -0.092 0.000 0.897 5 L CB 0.084 42.021 42.059 -0.202 0.000 1.214 5 L HN 0.426 nan 8.230 nan 0.000 0.508 6 F N -0.230 119.725 119.950 0.010 0.000 2.530 6 F HA 0.120 4.647 4.527 0.000 0.000 0.292 6 F C 2.235 178.047 175.800 0.020 0.000 1.109 6 F CA 0.605 58.601 58.000 -0.006 0.000 1.450 6 F CB 0.267 39.235 39.000 -0.054 0.000 1.114 6 F HN 0.033 nan 8.300 nan 0.000 0.560 7 G N -0.837 108.094 108.800 0.219 0.000 2.744 7 G HA2 0.032 3.992 3.960 0.000 0.000 0.211 7 G HA3 0.032 3.992 3.960 0.000 0.000 0.211 7 G C 1.670 176.629 174.900 0.098 0.000 1.146 7 G CA 0.646 45.836 45.100 0.149 0.000 0.787 7 G HN 0.395 nan 8.290 nan 0.000 0.534 8 G N -0.011 108.839 108.800 0.084 0.000 3.088 8 G HA2 0.378 4.338 3.960 0.000 0.000 0.217 8 G HA3 0.378 4.338 3.960 0.000 0.000 0.217 8 G C 1.317 176.243 174.900 0.044 0.000 1.159 8 G CA 1.025 46.156 45.100 0.051 0.000 0.760 8 G HN 0.458 nan 8.290 nan 0.000 0.550 9 A N 0.013 122.873 122.820 0.068 0.000 2.115 9 A HA 0.362 4.682 4.320 0.000 0.000 0.211 9 A C 2.312 179.933 177.584 0.062 0.000 1.169 9 A CA 1.246 53.322 52.037 0.066 0.000 0.787 9 A CB 0.054 19.121 19.000 0.112 0.000 0.858 9 A HN 0.181 nan 8.150 nan 0.000 0.474 10 S N 0.360 116.101 115.700 0.069 0.000 2.470 10 S HA -0.078 4.392 4.470 0.000 0.000 0.225 10 S C 2.151 176.769 174.600 0.030 0.000 1.006 10 S CA 1.273 59.503 58.200 0.050 0.000 0.934 10 S CB -0.140 63.092 63.200 0.054 0.000 0.778 10 S HN 0.828 nan 8.310 nan 0.000 0.517 11 S N 1.067 116.784 115.700 0.027 0.000 2.496 11 S HA 0.199 4.669 4.470 0.000 0.000 0.224 11 S C 1.358 175.958 174.600 0.000 0.000 0.996 11 S CA 0.226 58.435 58.200 0.014 0.000 0.927 11 S CB -0.353 62.856 63.200 0.016 0.000 0.774 11 S HN 0.425 nan 8.310 nan 0.000 0.524 12 L N 0.717 121.940 121.223 -0.001 0.000 2.591 12 L HA 0.331 4.671 4.340 0.000 0.000 0.228 12 L C 1.722 178.568 176.870 -0.040 0.000 1.133 12 L CA 0.094 54.920 54.840 -0.023 0.000 0.880 12 L CB -0.211 41.836 42.059 -0.019 0.000 1.033 12 L HN 0.327 nan 8.230 nan 0.000 0.450 13 L N -0.447 120.765 121.223 -0.020 0.000 2.240 13 L HA -0.101 4.239 4.340 0.000 0.000 0.211 13 L C 2.233 179.083 176.870 -0.034 0.000 1.106 13 L CA 1.068 55.895 54.840 -0.021 0.000 0.793 13 L CB 0.027 42.090 42.059 0.007 0.000 0.927 13 L HN 0.296 nan 8.230 nan 0.000 0.446 14 I N -0.318 120.235 120.570 -0.029 0.000 3.226 14 I HA -0.092 4.078 4.170 0.000 0.000 0.277 14 I C 1.648 177.735 176.117 -0.050 0.000 1.243 14 I CA 0.804 62.087 61.300 -0.028 0.000 1.459 14 I CB 0.383 38.374 38.000 -0.015 0.000 1.093 14 I HN 0.144 nan 8.210 nan 0.000 0.453 15 I N -0.249 120.279 120.570 -0.070 0.000 3.956 15 I HA 0.207 4.377 4.170 0.000 0.000 0.333 15 I C 1.793 177.805 176.117 -0.175 0.000 1.302 15 I CA 0.440 61.684 61.300 -0.094 0.000 1.122 15 I CB 0.243 38.200 38.000 -0.071 0.000 1.013 15 I HN 0.206 nan 8.210 nan 0.000 0.405 16 G N 0.689 109.365 108.800 -0.206 0.000 2.834 16 G HA2 0.159 4.119 3.960 0.000 0.000 0.198 16 G HA3 0.159 4.119 3.960 0.000 0.000 0.198 16 G C 1.370 176.010 174.900 -0.434 0.000 1.070 16 G CA 0.013 44.871 45.100 -0.403 0.000 0.771 16 G HN 0.106 nan 8.290 nan 0.000 0.601 17 L N 0.319 121.455 121.223 -0.145 0.000 2.127 17 L HA 0.185 4.525 4.340 0.000 0.000 0.203 17 L C 2.908 179.786 176.870 0.014 0.000 1.080 17 L CA 0.648 55.489 54.840 0.001 0.000 0.768 17 L CB -0.259 41.822 42.059 0.037 0.000 0.924 17 L HN 0.135 nan 8.230 nan 0.000 0.444 18 M N -0.587 118.998 119.600 -0.026 0.000 2.374 18 M HA -0.163 4.317 4.480 0.000 0.000 0.264 18 M C 2.074 178.371 176.300 -0.006 0.000 1.067 18 M CA 1.591 56.887 55.300 -0.006 0.000 1.103 18 M CB -0.094 32.497 32.600 -0.015 0.000 1.402 18 M HN 0.257 nan 8.290 nan 0.000 0.444 19 I N -1.313 119.219 120.570 -0.062 0.000 2.585 19 I HA -0.161 4.009 4.170 0.000 0.000 0.254 19 I C 1.653 177.828 176.117 0.097 0.000 1.129 19 I CA 1.009 62.281 61.300 -0.047 0.000 1.455 19 I CB -0.185 37.718 38.000 -0.160 0.000 1.111 19 I HN 0.195 nan 8.210 nan 0.000 0.433 20 F N 0.687 120.641 119.950 0.007 0.000 2.802 20 F HA 0.018 4.545 4.527 0.000 0.000 0.300 20 F C 2.223 178.027 175.800 0.005 0.000 1.168 20 F CA 0.100 58.103 58.000 0.006 0.000 1.433 20 F CB 0.108 39.112 39.000 0.007 0.000 1.115 20 F HN 0.074 nan 8.300 nan 0.000 0.582 21 A N -1.640 121.286 122.820 0.178 0.000 2.055 21 A HA 0.001 4.321 4.320 0.000 0.000 0.205 21 A C 1.811 179.440 177.584 0.074 0.000 1.235 21 A CA 0.286 52.385 52.037 0.102 0.000 0.822 21 A CB -0.870 18.173 19.000 0.073 0.000 0.903 21 A HN 0.381 nan 8.150 nan 0.000 0.473 22 C N 0.545 119.887 119.300 0.069 0.000 2.495 22 C HA 0.049 4.509 4.460 0.000 0.000 0.275 22 C C 2.906 177.930 174.990 0.056 0.000 1.392 22 C CA 1.190 60.237 59.018 0.049 0.000 1.766 22 C CB -0.735 27.024 27.740 0.033 0.000 1.933 22 C HN 0.726 nan 8.230 nan 0.000 0.519 23 S N -0.783 114.968 115.700 0.086 0.000 2.548 23 S HA 0.195 4.665 4.470 0.000 0.000 0.215 23 S C 1.304 175.943 174.600 0.063 0.000 0.976 23 S CA 0.422 58.672 58.200 0.083 0.000 0.908 23 S CB -0.329 62.948 63.200 0.128 0.000 0.781 23 S HN 0.597 nan 8.310 nan 0.000 0.519 24 M N 0.680 120.316 119.600 0.061 0.000 2.367 24 M HA 0.374 4.854 4.480 0.000 0.000 0.256 24 M C 1.822 178.137 176.300 0.026 0.000 1.091 24 M CA 0.290 55.610 55.300 0.034 0.000 1.049 24 M CB 0.169 32.787 32.600 0.030 0.000 1.406 24 M HN 0.538 nan 8.290 nan 0.000 0.498 25 M N -1.694 117.924 119.600 0.031 0.000 2.461 25 M HA 0.215 4.695 4.480 0.000 0.000 0.255 25 M C 1.006 177.318 176.300 0.019 0.000 1.137 25 M CA 0.961 56.275 55.300 0.023 0.000 1.086 25 M CB 0.176 32.790 32.600 0.024 0.000 1.356 25 M HN 0.098 nan 8.290 nan 0.000 0.487 26 L N 0.165 121.401 121.223 0.022 0.000 2.463 26 L HA 0.144 4.484 4.340 0.000 0.000 0.219 26 L C 1.757 178.636 176.870 0.016 0.000 1.088 26 L CA 0.561 55.412 54.840 0.018 0.000 0.849 26 L CB -0.124 41.947 42.059 0.021 0.000 1.012 26 L HN 0.314 nan 8.230 nan 0.000 0.468 27 T N -1.145 113.418 114.554 0.017 0.000 3.035 27 T HA -0.066 4.284 4.350 0.000 0.000 0.259 27 T C 1.980 176.685 174.700 0.008 0.000 1.078 27 T CA 1.262 63.370 62.100 0.012 0.000 1.132 27 T CB 0.103 68.979 68.868 0.013 0.000 0.900 27 T HN 0.402 nan 8.240 nan 0.000 0.480 28 S N 0.473 116.178 115.700 0.008 0.000 2.496 28 S HA 0.004 4.474 4.470 0.000 0.000 0.224 28 S C 1.855 176.458 174.600 0.006 0.000 0.996 28 S CA 0.487 58.691 58.200 0.005 0.000 0.927 28 S CB -0.385 62.818 63.200 0.005 0.000 0.774 28 S HN 0.303 nan 8.310 nan 0.000 0.524 29 T N 1.605 116.163 114.554 0.007 0.000 3.040 29 T HA 0.242 4.592 4.350 0.000 0.000 0.252 29 T C 1.763 176.467 174.700 0.006 0.000 1.064 29 T CA 0.204 62.308 62.100 0.007 0.000 1.110 29 T CB 0.024 68.897 68.868 0.008 0.000 0.921 29 T HN 0.381 nan 8.240 nan 0.000 0.480 30 R N 0.421 120.925 120.500 0.007 0.000 2.210 30 R HA 0.242 4.582 4.340 0.000 0.000 0.203 30 R C 1.173 177.476 176.300 0.005 0.000 1.010 30 R CA 0.214 56.318 56.100 0.006 0.000 1.008 30 R CB 0.310 30.614 30.300 0.007 0.000 0.923 30 R HN 0.221 nan 8.270 nan 0.000 0.469 31 R N 0.000 120.502 120.500 0.004 0.000 2.786 31 R HA 0.000 4.340 4.340 0.000 0.000 0.208 31 R CA 0.000 56.102 56.100 0.003 0.000 0.921 31 R CB 0.000 30.301 30.300 0.002 0.000 0.687 31 R HN 0.000 nan 8.270 nan 0.000 0.535