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 1a92_1_A DATA FIRST_RESID 12 DATA SEQUENCE GREDILEQWV SGRKKLEELE RDLRKLKKKI KKLEEDNPWL GNIKGIIGKY 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.899 174.900 -0.001 0.000 0.946 12 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 13 R N -0.423 120.072 120.500 -0.009 0.000 2.105 13 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 13 R C 2.250 178.547 176.300 -0.005 0.000 1.135 13 R CA 1.845 57.935 56.100 -0.016 0.000 0.967 13 R CB -0.020 30.264 30.300 -0.027 0.000 0.861 13 R HN 0.707 nan 8.270 nan 0.000 0.442 14 E N 0.933 121.136 120.200 0.004 0.000 2.150 14 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 14 E C 1.502 178.118 176.600 0.027 0.000 0.985 14 E CA 1.664 58.073 56.400 0.015 0.000 0.814 14 E CB -0.042 29.666 29.700 0.014 0.000 0.752 14 E HN 0.206 nan 8.360 nan 0.000 0.466 15 D N -0.103 120.310 120.400 0.022 0.000 2.084 15 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 15 D C 1.821 178.147 176.300 0.043 0.000 0.985 15 D CA 1.364 55.382 54.000 0.029 0.000 0.826 15 D CB -0.059 40.754 40.800 0.021 0.000 0.978 15 D HN 0.199 nan 8.370 nan 0.000 0.456 16 I N 0.638 121.229 120.570 0.034 0.000 2.264 16 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 16 I C 2.383 178.554 176.117 0.090 0.000 1.111 16 I CA 0.698 62.025 61.300 0.046 0.000 1.382 16 I CB -1.158 36.845 38.000 0.006 0.000 1.060 16 I HN 0.245 nan 8.210 nan 0.000 0.418 17 L N 1.087 122.354 121.223 0.073 0.000 2.093 17 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 17 L C 2.362 179.347 176.870 0.193 0.000 1.085 17 L CA 1.704 56.624 54.840 0.135 0.000 0.755 17 L CB -0.615 41.491 42.059 0.079 0.000 0.904 17 L HN 0.217 nan 8.230 nan 0.000 0.435 18 E N -0.889 119.382 120.200 0.118 0.000 2.077 18 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 18 E C 2.159 178.819 176.600 0.100 0.000 0.989 18 E CA 1.483 57.939 56.400 0.093 0.000 0.800 18 E CB -0.186 29.549 29.700 0.058 0.000 0.746 18 E HN 0.637 nan 8.360 nan 0.000 0.452 19 Q N -0.313 119.553 119.800 0.111 0.000 2.050 19 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 19 Q C 1.856 177.945 176.000 0.148 0.000 0.980 19 Q CA 1.541 57.407 55.803 0.105 0.000 0.840 19 Q CB -0.239 28.560 28.738 0.101 0.000 0.898 19 Q HN 0.385 nan 8.270 nan 0.000 0.424 20 W N 0.264 121.564 121.300 -0.000 0.000 2.379 20 W HA -0.170 4.490 4.660 -0.000 0.000 0.307 20 W C 1.874 178.393 176.519 -0.000 0.000 1.200 20 W CA 1.228 58.572 57.345 -0.000 0.000 1.297 20 W CB -0.229 29.230 29.460 -0.000 0.000 1.140 20 W HN -0.158 nan 8.180 nan 0.000 0.507 21 V N 0.062 120.048 119.914 0.119 0.000 2.427 21 V HA -0.277 3.842 4.120 -0.000 0.000 0.248 21 V C 2.313 178.330 176.094 -0.129 0.000 1.051 21 V CA 2.163 64.410 62.300 -0.089 0.000 1.048 21 V CB -1.142 30.724 31.823 0.072 0.000 0.666 21 V HN 0.129 nan 8.190 nan 0.000 0.456 22 S N 0.558 116.228 115.700 -0.049 0.000 2.383 22 S HA -0.085 4.384 4.470 -0.000 0.000 0.227 22 S C 2.077 176.625 174.600 -0.086 0.000 1.026 22 S CA 1.282 59.451 58.200 -0.051 0.000 0.981 22 S CB -0.523 62.670 63.200 -0.012 0.000 0.818 22 S HN 0.687 nan 8.310 nan 0.000 0.472 23 G N 2.014 110.752 108.800 -0.104 0.000 2.402 23 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 23 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 23 G C 1.506 176.291 174.900 -0.193 0.000 1.162 23 G CA 0.246 45.274 45.100 -0.120 0.000 0.777 23 G HN 0.346 nan 8.290 nan 0.000 0.539 24 R N 0.372 120.671 120.500 -0.335 0.000 2.081 24 R HA -0.012 4.328 4.340 -0.000 0.000 0.235 24 R C 2.463 178.630 176.300 -0.223 0.000 1.131 24 R CA 1.231 57.112 56.100 -0.365 0.000 0.960 24 R CB -0.414 29.517 30.300 -0.614 0.000 0.856 24 R HN 0.352 nan 8.270 nan 0.000 0.436 25 K N 1.283 121.573 120.400 -0.184 0.000 2.002 25 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 25 K C 2.123 178.669 176.600 -0.090 0.000 1.048 25 K CA 1.645 57.862 56.287 -0.117 0.000 0.930 25 K CB -0.012 32.436 32.500 -0.088 0.000 0.714 25 K HN -0.183 nan 8.250 nan 0.000 0.438 26 K N 1.120 121.470 120.400 -0.084 0.000 2.063 26 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 26 K C 1.995 178.557 176.600 -0.064 0.000 1.048 26 K CA 1.243 57.493 56.287 -0.062 0.000 0.928 26 K CB -0.542 31.927 32.500 -0.052 0.000 0.713 26 K HN 0.180 nan 8.250 nan 0.000 0.442 27 L N 1.312 122.485 121.223 -0.083 0.000 2.042 27 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 27 L C 1.822 178.653 176.870 -0.066 0.000 1.076 27 L CA 1.884 56.679 54.840 -0.075 0.000 0.749 27 L CB -0.359 41.641 42.059 -0.097 0.000 0.893 27 L HN 0.313 nan 8.230 nan 0.000 0.432 28 E N -0.776 119.378 120.200 -0.076 0.000 2.153 28 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 28 E C 2.015 178.588 176.600 -0.046 0.000 0.988 28 E CA 1.412 57.775 56.400 -0.061 0.000 0.811 28 E CB -0.104 29.555 29.700 -0.068 0.000 0.746 28 E HN 0.635 nan 8.360 nan 0.000 0.466 29 E N 0.744 120.917 120.200 -0.045 0.000 2.072 29 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 29 E C 2.167 178.749 176.600 -0.030 0.000 0.982 29 E CA 0.581 56.960 56.400 -0.035 0.000 0.803 29 E CB 0.006 29.686 29.700 -0.033 0.000 0.755 29 E HN 0.190 nan 8.360 nan 0.000 0.453 30 L N 0.965 122.169 121.223 -0.032 0.000 2.046 30 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 30 L C 2.298 179.153 176.870 -0.025 0.000 1.077 30 L CA 1.281 56.105 54.840 -0.026 0.000 0.747 30 L CB -0.273 41.769 42.059 -0.028 0.000 0.896 30 L HN 0.149 nan 8.230 nan 0.000 0.432 31 E N -0.464 119.719 120.200 -0.028 0.000 2.106 31 E HA -0.231 4.118 4.350 -0.000 0.000 0.192 31 E C 2.275 178.861 176.600 -0.022 0.000 0.984 31 E CA 0.767 57.152 56.400 -0.025 0.000 0.806 31 E CB -0.023 29.660 29.700 -0.029 0.000 0.750 31 E HN 0.312 nan 8.360 nan 0.000 0.458 32 R N 1.020 121.506 120.500 -0.024 0.000 2.066 32 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 32 R C 1.444 177.733 176.300 -0.018 0.000 1.131 32 R CA 1.829 57.917 56.100 -0.020 0.000 0.955 32 R CB -0.032 30.255 30.300 -0.021 0.000 0.851 32 R HN 0.044 nan 8.270 nan 0.000 0.432 33 D N 0.924 121.313 120.400 -0.018 0.000 2.104 33 D HA -0.195 4.444 4.640 -0.000 0.000 0.194 33 D C 1.858 178.149 176.300 -0.015 0.000 0.994 33 D CA 1.024 55.014 54.000 -0.016 0.000 0.830 33 D CB -0.321 40.470 40.800 -0.016 0.000 0.959 33 D HN 0.152 nan 8.370 nan 0.000 0.452 34 L N 0.894 122.107 121.223 -0.016 0.000 2.012 34 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 34 L C 2.319 179.181 176.870 -0.015 0.000 1.073 34 L CA 1.709 56.540 54.840 -0.015 0.000 0.748 34 L CB -0.398 41.652 42.059 -0.015 0.000 0.891 34 L HN -0.104 nan 8.230 nan 0.000 0.431 35 R N -0.606 119.885 120.500 -0.015 0.000 2.096 35 R HA -0.216 4.124 4.340 -0.000 0.000 0.240 35 R C 2.359 178.650 176.300 -0.014 0.000 1.139 35 R CA 2.059 58.151 56.100 -0.015 0.000 0.952 35 R CB -0.133 30.159 30.300 -0.015 0.000 0.854 35 R HN 0.376 nan 8.270 nan 0.000 0.436 36 K N -0.005 120.387 120.400 -0.014 0.000 2.002 36 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 36 K C 2.052 178.643 176.600 -0.014 0.000 1.048 36 K CA 1.255 57.534 56.287 -0.013 0.000 0.930 36 K CB -0.297 32.196 32.500 -0.013 0.000 0.714 36 K HN 0.090 nan 8.250 nan 0.000 0.438 37 L N 2.072 123.287 121.223 -0.014 0.000 2.083 37 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 37 L C 1.831 178.691 176.870 -0.017 0.000 1.083 37 L CA 1.782 56.613 54.840 -0.015 0.000 0.752 37 L CB -0.232 41.819 42.059 -0.014 0.000 0.899 37 L HN 0.030 nan 8.230 nan 0.000 0.433 38 K N -0.752 119.638 120.400 -0.017 0.000 2.097 38 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 38 K C 2.112 178.699 176.600 -0.020 0.000 1.049 38 K CA 1.404 57.680 56.287 -0.018 0.000 0.933 38 K CB -0.059 32.432 32.500 -0.016 0.000 0.717 38 K HN 0.327 nan 8.250 nan 0.000 0.442 39 K N 0.819 121.208 120.400 -0.019 0.000 2.097 39 K HA -0.145 4.174 4.320 -0.000 0.000 0.205 39 K C 2.124 178.711 176.600 -0.022 0.000 1.050 39 K CA 1.025 57.300 56.287 -0.019 0.000 0.938 39 K CB 0.007 32.498 32.500 -0.016 0.000 0.718 39 K HN 0.057 nan 8.250 nan 0.000 0.442 40 K N 1.024 121.411 120.400 -0.021 0.000 2.057 40 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 40 K C 1.941 178.522 176.600 -0.032 0.000 1.049 40 K CA 1.072 57.345 56.287 -0.023 0.000 0.931 40 K CB 0.099 32.588 32.500 -0.019 0.000 0.714 40 K HN -0.029 nan 8.250 nan 0.000 0.440 41 I N 1.936 122.486 120.570 -0.034 0.000 2.286 41 I HA -0.203 3.966 4.170 -0.000 0.000 0.245 41 I C 2.410 178.494 176.117 -0.054 0.000 1.104 41 I CA 1.284 62.557 61.300 -0.045 0.000 1.397 41 I CB -1.045 36.933 38.000 -0.037 0.000 1.072 41 I HN 0.298 nan 8.210 nan 0.000 0.417 42 K N 1.438 121.813 120.400 -0.042 0.000 2.057 42 K HA -0.227 4.092 4.320 -0.000 0.000 0.207 42 K C 2.238 178.809 176.600 -0.049 0.000 1.049 42 K CA 1.528 57.789 56.287 -0.043 0.000 0.931 42 K CB -0.009 32.473 32.500 -0.031 0.000 0.714 42 K HN 0.109 nan 8.250 nan 0.000 0.440 43 K N 0.286 120.660 120.400 -0.043 0.000 2.025 43 K HA -0.134 4.185 4.320 -0.000 0.000 0.207 43 K C 2.128 178.692 176.600 -0.060 0.000 1.049 43 K CA 0.911 57.173 56.287 -0.042 0.000 0.933 43 K CB -0.056 32.426 32.500 -0.030 0.000 0.714 43 K HN 0.074 nan 8.250 nan 0.000 0.438 44 L N 2.215 123.395 121.223 -0.072 0.000 2.042 44 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 44 L C 1.972 178.742 176.870 -0.167 0.000 1.076 44 L CA 1.806 56.583 54.840 -0.106 0.000 0.749 44 L CB -0.655 41.341 42.059 -0.106 0.000 0.893 44 L HN 0.259 nan 8.230 nan 0.000 0.432 45 E N -1.024 119.086 120.200 -0.151 0.000 2.106 45 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 45 E C 1.977 178.492 176.600 -0.141 0.000 0.984 45 E CA 1.095 57.390 56.400 -0.176 0.000 0.806 45 E CB -0.039 29.586 29.700 -0.124 0.000 0.750 45 E HN 0.601 nan 8.360 nan 0.000 0.458 46 E N 0.815 120.959 120.200 -0.092 0.000 2.072 46 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 46 E C 1.521 178.086 176.600 -0.059 0.000 0.985 46 E CA 0.995 57.357 56.400 -0.063 0.000 0.801 46 E CB 0.087 29.762 29.700 -0.041 0.000 0.750 46 E HN 0.180 nan 8.360 nan 0.000 0.452 47 D N 0.322 120.683 120.400 -0.065 0.000 2.277 47 D HA -0.011 4.629 4.640 -0.000 0.000 0.208 47 D C 0.168 176.441 176.300 -0.046 0.000 0.962 47 D CA 0.656 54.634 54.000 -0.038 0.000 0.865 47 D CB 0.051 40.837 40.800 -0.023 0.000 0.939 47 D HN 0.071 nan 8.370 nan 0.000 0.510 48 N N 0.845 119.446 118.700 -0.165 0.000 2.790 48 N HA 0.140 4.880 4.740 -0.000 0.000 0.256 48 N C -2.203 173.001 175.510 -0.509 0.000 1.409 48 N CA -1.039 51.802 53.050 -0.350 0.000 0.799 48 N CB 2.153 40.261 38.487 -0.632 0.000 1.170 48 N HN -0.095 nan 8.380 nan 0.000 0.507 49 P HA -0.138 nan 4.420 nan 0.000 0.220 49 P C 1.557 178.823 177.300 -0.057 0.000 1.144 49 P CA 0.967 64.011 63.100 -0.094 0.000 0.800 49 P CB -0.103 31.607 31.700 0.016 0.000 0.772 50 W N -0.887 120.413 121.300 0.000 0.000 2.538 50 W HA -0.019 4.641 4.660 -0.000 0.000 0.254 50 W C 1.000 177.515 176.519 -0.007 0.000 1.249 50 W CA 0.249 57.591 57.345 -0.005 0.000 1.253 50 W CB -1.705 27.751 29.460 -0.007 0.000 1.130 50 W HN -0.030 nan 8.180 nan 0.000 0.618 51 L N 1.550 122.501 121.223 -0.453 0.000 2.362 51 L HA -0.011 4.329 4.340 -0.000 0.000 0.219 51 L C 2.793 179.589 176.870 -0.124 0.000 1.134 51 L CA 1.213 55.821 54.840 -0.386 0.000 0.807 51 L CB -1.087 40.646 42.059 -0.543 0.000 0.927 51 L HN 0.087 nan 8.230 nan 0.000 0.447 52 G N -0.160 108.599 108.800 -0.069 0.000 2.408 52 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 52 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 52 G C 1.404 176.307 174.900 0.005 0.000 1.150 52 G CA 0.384 45.481 45.100 -0.005 0.000 0.776 52 G HN 0.321 nan 8.290 nan 0.000 0.542 53 N N 0.758 119.480 118.700 0.036 0.000 2.188 53 N HA -0.067 4.672 4.740 -0.000 0.000 0.184 53 N C 2.166 177.668 175.510 -0.014 0.000 1.018 53 N CA 0.686 53.748 53.050 0.020 0.000 0.858 53 N CB -0.138 38.401 38.487 0.086 0.000 0.989 53 N HN 0.170 nan 8.380 nan 0.000 0.426 54 I N 1.738 122.333 120.570 0.042 0.000 2.226 54 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 54 I C 1.987 178.074 176.117 -0.049 0.000 1.100 54 I CA 1.157 62.474 61.300 0.028 0.000 1.374 54 I CB -0.797 37.249 38.000 0.077 0.000 1.057 54 I HN 0.115 nan 8.210 nan 0.000 0.413 55 K N 0.730 121.095 120.400 -0.060 0.000 2.057 55 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 55 K C 2.202 178.628 176.600 -0.289 0.000 1.049 55 K CA 1.441 57.690 56.287 -0.062 0.000 0.931 55 K CB -0.542 31.983 32.500 0.041 0.000 0.714 55 K HN 0.432 nan 8.250 nan 0.000 0.440 56 G N 1.190 109.689 108.800 -0.502 0.000 2.422 56 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 56 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 56 G C 1.497 176.027 174.900 -0.616 0.000 1.146 56 G CA 0.702 45.145 45.100 -1.096 0.000 0.769 56 G HN 0.140 nan 8.290 nan 0.000 0.547 57 I N 0.480 120.877 120.570 -0.289 0.000 2.202 57 I HA -0.093 4.077 4.170 -0.000 0.000 0.242 57 I C 2.630 178.678 176.117 -0.116 0.000 1.091 57 I CA 0.716 61.923 61.300 -0.156 0.000 1.368 57 I CB -0.130 37.824 38.000 -0.077 0.000 1.058 57 I HN 0.138 nan 8.210 nan 0.000 0.410 58 I N 0.471 120.982 120.570 -0.098 0.000 2.226 58 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 58 I C 2.279 178.388 176.117 -0.014 0.000 1.100 58 I CA 1.679 62.957 61.300 -0.038 0.000 1.374 58 I CB -0.705 37.287 38.000 -0.013 0.000 1.057 58 I HN 0.274 nan 8.210 nan 0.000 0.413 59 G N -0.085 108.697 108.800 -0.029 0.000 3.042 59 G HA2 0.007 3.967 3.960 -0.000 0.000 0.212 59 G HA3 0.007 3.967 3.960 -0.000 0.000 0.212 59 G C 0.640 175.624 174.900 0.141 0.000 1.166 59 G CA -0.230 44.949 45.100 0.132 0.000 0.767 59 G HN 0.363 nan 8.290 nan 0.000 0.546 60 K N -1.135 119.253 120.400 -0.020 0.000 3.150 60 K HA -0.234 4.086 4.320 -0.000 0.000 0.267 60 K C -0.345 176.305 176.600 0.085 0.000 1.028 60 K CA 0.852 57.143 56.287 0.007 0.000 0.753 60 K CB -2.189 30.337 32.500 0.044 0.000 1.288 60 K HN 0.767 nan 8.250 nan 0.000 0.473 61 Y N 0.000 120.305 120.300 0.009 0.000 0.000 61 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 61 Y CA 0.000 58.105 58.100 0.008 0.000 0.000 61 Y CB 0.000 38.463 38.460 0.006 0.000 0.000 61 Y HN 0.000 nan 8.280 nan 0.000 0.000