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 3l35_1_C DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKIE EIESKQKKIE NEIARIKKLL QLTVWGIKQL QARIL 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 0.000 176.300 176.300 0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 M N 1.766 121.366 119.600 -0.000 0.000 2.080 2 M HA -0.047 4.434 4.480 0.001 0.000 0.260 2 M C 1.869 178.169 176.300 -0.000 0.000 1.068 2 M CA 1.933 57.233 55.300 -0.000 0.000 1.109 2 M CB -0.160 32.440 32.600 -0.000 0.000 1.342 2 M HN 0.140 nan 8.290 nan 0.000 0.405 3 K N -0.723 119.677 120.400 -0.000 0.000 2.097 3 K HA -0.203 4.118 4.320 0.001 0.000 0.206 3 K C 2.029 178.629 176.600 -0.000 0.000 1.049 3 K CA 1.672 57.959 56.287 -0.000 0.000 0.933 3 K CB -0.115 32.385 32.500 -0.000 0.000 0.717 3 K HN 0.498 nan 8.250 nan 0.000 0.442 4 Q N 0.188 119.988 119.800 -0.000 0.000 2.124 4 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 4 Q C 2.033 178.033 176.000 -0.000 0.000 0.977 4 Q CA 1.178 56.981 55.803 -0.000 0.000 0.850 4 Q CB 0.035 28.773 28.738 -0.000 0.000 0.901 4 Q HN 0.255 nan 8.270 nan 0.000 0.429 5 I N 0.855 121.425 120.570 -0.000 0.000 2.252 5 I HA -0.219 3.951 4.170 0.001 0.000 0.245 5 I C 1.908 178.025 176.117 -0.000 0.000 1.102 5 I CA 1.525 62.825 61.300 0.000 0.000 1.385 5 I CB -0.920 37.080 38.000 0.000 0.000 1.064 5 I HN 0.269 nan 8.210 nan 0.000 0.414 6 E N 0.476 120.676 120.200 -0.000 0.000 2.110 6 E HA -0.220 4.131 4.350 0.001 0.000 0.193 6 E C 1.700 178.300 176.600 -0.000 0.000 0.988 6 E CA 1.239 57.639 56.400 -0.000 0.000 0.804 6 E CB 0.035 29.735 29.700 -0.000 0.000 0.745 6 E HN 0.433 nan 8.360 nan 0.000 0.458 7 D N 0.360 120.760 120.400 -0.000 0.000 2.117 7 D HA -0.133 4.508 4.640 0.001 0.000 0.198 7 D C 1.794 178.094 176.300 -0.000 0.000 0.982 7 D CA 0.962 54.962 54.000 -0.000 0.000 0.828 7 D CB -0.091 40.709 40.800 -0.000 0.000 0.967 7 D HN -0.038 nan 8.370 nan 0.000 0.464 8 K N 0.517 120.917 120.400 -0.000 0.000 2.063 8 K HA -0.056 4.265 4.320 0.001 0.000 0.208 8 K C 2.124 178.724 176.600 -0.000 0.000 1.048 8 K CA 0.699 56.986 56.287 -0.000 0.000 0.928 8 K CB -0.195 32.305 32.500 0.000 0.000 0.713 8 K HN 0.085 nan 8.250 nan 0.000 0.442 9 I N 0.461 121.031 120.570 -0.000 0.000 2.179 9 I HA -0.268 3.903 4.170 0.001 0.000 0.242 9 I C 2.463 178.580 176.117 -0.000 0.000 1.088 9 I CA 1.461 62.761 61.300 -0.000 0.000 1.357 9 I CB -0.262 37.738 38.000 0.000 0.000 1.051 9 I HN 0.375 nan 8.210 nan 0.000 0.409 10 E N 0.963 121.162 120.200 -0.000 0.000 2.077 10 E HA -0.300 4.050 4.350 0.001 0.000 0.193 10 E C 2.110 178.710 176.600 -0.000 0.000 0.989 10 E CA 1.415 57.815 56.400 -0.000 0.000 0.800 10 E CB -0.004 29.696 29.700 -0.000 0.000 0.746 10 E HN 0.448 nan 8.360 nan 0.000 0.452 11 E N 0.341 120.541 120.200 -0.000 0.000 2.077 11 E HA -0.205 4.146 4.350 0.001 0.000 0.193 11 E C 2.142 178.742 176.600 -0.000 0.000 0.989 11 E CA 1.307 57.707 56.400 -0.000 0.000 0.800 11 E CB -0.106 29.594 29.700 -0.000 0.000 0.746 11 E HN 0.352 nan 8.360 nan 0.000 0.452 12 I N 0.919 121.489 120.570 -0.000 0.000 2.226 12 I HA -0.254 3.917 4.170 0.001 0.000 0.245 12 I C 2.306 178.423 176.117 0.000 0.000 1.100 12 I CA 1.331 62.631 61.300 0.000 0.000 1.374 12 I CB -0.231 37.769 38.000 0.000 0.000 1.057 12 I HN 0.164 nan 8.210 nan 0.000 0.413 13 E N 0.068 120.268 120.200 -0.000 0.000 2.077 13 E HA -0.228 4.123 4.350 0.001 0.000 0.193 13 E C 2.275 178.875 176.600 -0.000 0.000 0.989 13 E CA 1.539 57.939 56.400 -0.000 0.000 0.800 13 E CB -0.125 29.575 29.700 -0.000 0.000 0.746 13 E HN 0.320 nan 8.360 nan 0.000 0.452 14 S N 0.443 116.143 115.700 -0.000 0.000 2.356 14 S HA -0.179 4.291 4.470 0.001 0.000 0.223 14 S C 1.877 176.477 174.600 -0.000 0.000 1.032 14 S CA 1.130 59.330 58.200 -0.000 0.000 1.005 14 S CB 0.004 63.203 63.200 -0.000 0.000 0.867 14 S HN 0.051 nan 8.310 nan 0.000 0.449 15 K N 0.882 121.282 120.400 -0.000 0.000 2.063 15 K HA -0.078 4.243 4.320 0.001 0.000 0.208 15 K C 2.393 178.993 176.600 0.000 0.000 1.048 15 K CA 1.405 57.691 56.287 -0.000 0.000 0.928 15 K CB -0.574 31.926 32.500 0.000 0.000 0.713 15 K HN 0.584 nan 8.250 nan 0.000 0.442 16 Q N 0.334 120.134 119.800 0.000 0.000 2.124 16 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 16 Q C 2.030 178.030 176.000 0.000 0.000 0.977 16 Q CA 1.342 57.145 55.803 0.000 0.000 0.850 16 Q CB -0.037 28.701 28.738 0.000 0.000 0.901 16 Q HN 0.033 nan 8.270 nan 0.000 0.429 17 K N 0.982 121.382 120.400 -0.000 0.000 2.097 17 K HA -0.090 4.230 4.320 0.001 0.000 0.205 17 K C 1.734 178.333 176.600 -0.001 0.000 1.050 17 K CA 1.206 57.493 56.287 -0.000 0.000 0.938 17 K CB 0.112 32.611 32.500 -0.001 0.000 0.718 17 K HN 0.024 nan 8.250 nan 0.000 0.442 18 K N -0.025 120.374 120.400 -0.001 0.000 2.057 18 K HA -0.089 4.232 4.320 0.001 0.000 0.207 18 K C 2.010 178.609 176.600 -0.000 0.000 1.049 18 K CA 1.547 57.834 56.287 -0.001 0.000 0.931 18 K CB -0.190 32.309 32.500 -0.001 0.000 0.714 18 K HN 0.120 nan 8.250 nan 0.000 0.440 19 I N 1.121 121.691 120.570 0.000 0.000 2.226 19 I HA -0.270 3.900 4.170 0.001 0.000 0.245 19 I C 2.064 178.181 176.117 0.000 0.000 1.100 19 I CA 1.387 62.688 61.300 0.000 0.000 1.374 19 I CB -0.221 37.779 38.000 0.001 0.000 1.057 19 I HN 0.213 nan 8.210 nan 0.000 0.413 20 E N 0.741 120.941 120.200 0.000 0.000 2.077 20 E HA -0.210 4.141 4.350 0.001 0.000 0.193 20 E C 1.909 178.509 176.600 -0.000 0.000 0.989 20 E CA 1.164 57.564 56.400 0.000 0.000 0.800 20 E CB -0.101 29.599 29.700 0.000 0.000 0.746 20 E HN 0.448 nan 8.360 nan 0.000 0.452 21 N N 0.775 119.474 118.700 -0.001 0.000 2.188 21 N HA -0.177 4.564 4.740 0.001 0.000 0.184 21 N C 1.711 177.220 175.510 -0.001 0.000 1.018 21 N CA 0.912 53.961 53.050 -0.001 0.000 0.858 21 N CB -0.161 38.325 38.487 -0.002 0.000 0.989 21 N HN 0.249 nan 8.380 nan 0.000 0.426 22 E N 0.769 120.969 120.200 -0.001 0.000 2.051 22 E HA -0.079 4.272 4.350 0.001 0.000 0.192 22 E C 1.986 178.586 176.600 0.001 0.000 0.991 22 E CA 0.822 57.222 56.400 -0.000 0.000 0.799 22 E CB -0.072 29.628 29.700 0.000 0.000 0.748 22 E HN 0.261 nan 8.360 nan 0.000 0.449 23 I N 0.749 121.320 120.570 0.001 0.000 2.226 23 I HA -0.290 3.880 4.170 0.001 0.000 0.245 23 I C 2.481 178.599 176.117 0.002 0.000 1.100 23 I CA 1.055 62.356 61.300 0.002 0.000 1.374 23 I CB -0.298 37.703 38.000 0.002 0.000 1.057 23 I HN 0.216 nan 8.210 nan 0.000 0.413 24 A N 0.670 123.490 122.820 0.001 0.000 1.908 24 A HA -0.218 4.103 4.320 0.001 0.000 0.218 24 A C 2.402 179.985 177.584 -0.001 0.000 1.181 24 A CA 1.540 53.577 52.037 -0.000 0.000 0.627 24 A CB -0.548 18.451 19.000 -0.001 0.000 0.818 24 A HN 0.319 nan 8.150 nan 0.000 0.445 25 R N -0.718 119.781 120.500 -0.001 0.000 2.075 25 R HA -0.021 4.320 4.340 0.001 0.000 0.232 25 R C 2.038 178.338 176.300 -0.000 0.000 1.126 25 R CA 1.534 57.633 56.100 -0.002 0.000 0.963 25 R CB -0.478 29.820 30.300 -0.003 0.000 0.858 25 R HN 0.577 nan 8.270 nan 0.000 0.435 26 I N 1.097 121.668 120.570 0.002 0.000 2.226 26 I HA -0.300 3.871 4.170 0.001 0.000 0.245 26 I C 2.168 178.289 176.117 0.007 0.000 1.100 26 I CA 1.490 62.792 61.300 0.004 0.000 1.374 26 I CB -0.208 37.795 38.000 0.005 0.000 1.057 26 I HN 0.134 nan 8.210 nan 0.000 0.413 27 K N 0.714 121.118 120.400 0.006 0.000 2.057 27 K HA -0.231 4.089 4.320 0.001 0.000 0.207 27 K C 2.181 178.786 176.600 0.009 0.000 1.049 27 K CA 1.375 57.667 56.287 0.009 0.000 0.931 27 K CB -0.181 32.323 32.500 0.007 0.000 0.714 27 K HN 0.172 nan 8.250 nan 0.000 0.440 28 K N 0.903 121.305 120.400 0.003 0.000 2.032 28 K HA -0.180 4.140 4.320 0.001 0.000 0.209 28 K C 2.120 178.721 176.600 0.002 0.000 1.048 28 K CA 1.201 57.487 56.287 -0.001 0.000 0.927 28 K CB -0.124 32.370 32.500 -0.009 0.000 0.712 28 K HN -0.003 nan 8.250 nan 0.000 0.441 29 L N 0.892 122.117 121.223 0.004 0.000 2.109 29 L HA -0.082 4.259 4.340 0.001 0.000 0.207 29 L C 1.977 178.860 176.870 0.021 0.000 1.086 29 L CA 1.269 56.114 54.840 0.008 0.000 0.760 29 L CB -0.558 41.505 42.059 0.006 0.000 0.910 29 L HN 0.222 nan 8.230 nan 0.000 0.437 30 L N -0.406 120.830 121.223 0.021 0.000 2.046 30 L HA -0.233 4.108 4.340 0.001 0.000 0.208 30 L C 2.441 179.336 176.870 0.043 0.000 1.077 30 L CA 1.804 56.662 54.840 0.030 0.000 0.747 30 L CB -0.728 41.345 42.059 0.023 0.000 0.896 30 L HN 0.435 nan 8.230 nan 0.000 0.432 31 Q N -0.732 119.092 119.800 0.040 0.000 2.135 31 Q HA -0.207 4.134 4.340 0.001 0.000 0.204 31 Q C 2.302 178.357 176.000 0.091 0.000 0.981 31 Q CA 1.924 57.762 55.803 0.058 0.000 0.856 31 Q CB -0.321 28.442 28.738 0.042 0.000 0.902 31 Q HN 0.531 nan 8.270 nan 0.000 0.425 32 L N 0.368 121.629 121.223 0.062 0.000 2.083 32 L HA -0.207 4.134 4.340 0.001 0.000 0.209 32 L C 2.758 179.724 176.870 0.160 0.000 1.083 32 L CA 1.640 56.526 54.840 0.077 0.000 0.752 32 L CB -0.814 41.250 42.059 0.009 0.000 0.899 32 L HN 0.441 nan 8.230 nan 0.000 0.433 33 T N -3.704 110.916 114.554 0.110 0.000 2.867 33 T HA -0.109 4.242 4.350 0.001 0.000 0.268 33 T C 1.790 176.560 174.700 0.116 0.000 1.057 33 T CA 1.124 63.288 62.100 0.107 0.000 1.136 33 T CB -0.620 68.287 68.868 0.064 0.000 0.874 33 T HN 0.083 nan 8.240 nan 0.000 0.466 34 V N -0.050 119.931 119.914 0.113 0.000 2.343 34 V HA -0.078 4.043 4.120 0.001 0.000 0.247 34 V C 2.217 178.383 176.094 0.121 0.000 1.051 34 V CA 1.749 64.104 62.300 0.092 0.000 1.036 34 V CB -1.002 30.869 31.823 0.080 0.000 0.654 34 V HN 0.709 nan 8.190 nan 0.000 0.451 35 W N 1.307 122.607 121.300 -0.000 0.000 2.318 35 W HA -0.175 4.485 4.660 -0.000 0.000 0.313 35 W C 2.328 178.847 176.519 -0.000 0.000 1.221 35 W CA 2.159 59.504 57.345 -0.000 0.000 1.266 35 W CB -0.628 28.832 29.460 -0.000 0.000 1.150 35 W HN 0.250 nan 8.180 nan 0.000 0.496 36 G N 0.432 109.428 108.800 0.327 0.000 2.418 36 G HA2 -0.278 3.683 3.960 0.001 0.000 0.217 36 G HA3 -0.278 3.683 3.960 0.001 0.000 0.217 36 G C 1.471 176.348 174.900 -0.038 0.000 1.158 36 G CA 1.369 46.568 45.100 0.166 0.000 0.771 36 G HN 0.355 nan 8.290 nan 0.000 0.545 37 I N 0.404 120.966 120.570 -0.013 0.000 2.208 37 I HA -0.188 3.982 4.170 0.001 0.000 0.245 37 I C 2.699 178.751 176.117 -0.108 0.000 1.097 37 I CA 1.591 62.865 61.300 -0.044 0.000 1.363 37 I CB -0.143 37.848 38.000 -0.016 0.000 1.051 37 I HN 0.151 nan 8.210 nan 0.000 0.413 38 K N 0.541 120.844 120.400 -0.162 0.000 2.097 38 K HA -0.256 4.065 4.320 0.001 0.000 0.205 38 K C 2.214 178.641 176.600 -0.289 0.000 1.050 38 K CA 1.383 57.543 56.287 -0.211 0.000 0.938 38 K CB -0.008 32.353 32.500 -0.231 0.000 0.718 38 K HN 0.082 nan 8.250 nan 0.000 0.442 39 Q N 0.615 120.144 119.800 -0.451 0.000 2.084 39 Q HA -0.075 4.265 4.340 0.001 0.000 0.202 39 Q C 1.869 177.732 176.000 -0.229 0.000 0.978 39 Q CA 1.562 57.094 55.803 -0.450 0.000 0.844 39 Q CB -0.054 28.276 28.738 -0.679 0.000 0.898 39 Q HN 0.344 nan 8.270 nan 0.000 0.426 40 L N -0.081 121.043 121.223 -0.164 0.000 2.056 40 L HA -0.197 4.144 4.340 0.001 0.000 0.207 40 L C 2.640 179.462 176.870 -0.080 0.000 1.078 40 L CA 1.604 56.390 54.840 -0.090 0.000 0.749 40 L CB -0.551 41.475 42.059 -0.054 0.000 0.901 40 L HN 0.415 nan 8.230 nan 0.000 0.433 41 Q N 0.190 119.936 119.800 -0.090 0.000 2.079 41 Q HA -0.210 4.130 4.340 0.001 0.000 0.200 41 Q C 2.276 178.232 176.000 -0.073 0.000 0.974 41 Q CA 1.657 57.417 55.803 -0.070 0.000 0.840 41 Q CB -0.018 28.679 28.738 -0.069 0.000 0.898 41 Q HN 0.503 nan 8.270 nan 0.000 0.430 42 A N 1.532 124.294 122.820 -0.098 0.000 1.902 42 A HA -0.197 4.124 4.320 0.001 0.000 0.217 42 A C 2.161 179.705 177.584 -0.067 0.000 1.181 42 A CA 1.406 53.392 52.037 -0.086 0.000 0.623 42 A CB -0.674 18.259 19.000 -0.112 0.000 0.818 42 A HN 0.291 nan 8.150 nan 0.000 0.443 43 R N 0.293 120.751 120.500 -0.070 0.000 2.073 43 R HA -0.077 4.263 4.340 0.001 0.000 0.234 43 R C 1.875 178.153 176.300 -0.037 0.000 1.134 43 R CA 1.970 58.040 56.100 -0.049 0.000 0.952 43 R CB -0.728 29.545 30.300 -0.046 0.000 0.850 43 R HN 0.555 nan 8.270 nan 0.000 0.433 44 I N 1.126 121.673 120.570 -0.037 0.000 2.226 44 I HA -0.248 3.922 4.170 0.001 0.000 0.245 44 I C 0.884 176.985 176.117 -0.026 0.000 1.100 44 I CA 0.414 61.697 61.300 -0.028 0.000 1.374 44 I CB -0.199 37.784 38.000 -0.028 0.000 1.057 44 I HN 0.023 nan 8.210 nan 0.000 0.413 45 L N 0.000 121.204 121.223 -0.032 0.000 2.949 45 L HA 0.000 4.341 4.340 0.001 0.000 0.249 45 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 45 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502