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 2eij_1_L DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.209 175.328 -0.199 0.000 0.993 2 H CA 0.000 55.846 56.048 -0.337 0.000 1.023 2 H CB 0.000 29.619 29.762 -0.238 0.000 1.292 3 Y N 0.638 120.750 120.300 -0.313 0.000 2.374 3 Y HA 0.222 4.772 4.550 0.000 0.000 0.322 3 Y C 0.976 176.870 175.900 -0.010 0.000 1.275 3 Y CA -0.641 57.360 58.100 -0.165 0.000 1.307 3 Y CB 0.321 38.620 38.460 -0.268 0.000 1.282 3 Y HN 0.287 nan 8.280 nan 0.000 0.509 4 E N 1.478 121.774 120.200 0.160 0.000 2.373 4 E HA 0.169 4.519 4.350 0.000 0.000 0.267 4 E C -0.782 175.860 176.600 0.071 0.000 1.032 4 E CA -0.060 56.388 56.400 0.079 0.000 0.889 4 E CB 0.711 30.424 29.700 0.021 0.000 0.984 4 E HN 0.640 nan 8.360 nan 0.000 0.425 5 E N -0.181 120.052 120.200 0.054 0.000 2.369 5 E HA 0.674 5.024 4.350 0.000 0.000 0.270 5 E C -0.267 176.338 176.600 0.008 0.000 0.909 5 E CA -0.924 55.500 56.400 0.040 0.000 0.775 5 E CB 2.117 31.856 29.700 0.064 0.000 1.270 5 E HN 0.618 nan 8.360 nan 0.000 0.445 6 G N 1.312 110.110 108.800 -0.003 0.000 2.541 6 G HA2 -0.112 3.848 3.960 0.000 0.000 0.686 6 G HA3 -0.112 3.848 3.960 0.000 0.000 0.686 6 G C -2.937 171.942 174.900 -0.034 0.000 1.286 6 G CA -1.352 43.739 45.100 -0.015 0.000 0.894 6 G HN 0.351 nan 8.290 nan 0.000 0.575 7 P HA 0.342 nan 4.420 nan 0.000 0.262 7 P C 1.162 178.421 177.300 -0.068 0.000 1.182 7 P CA 2.286 65.358 63.100 -0.046 0.000 0.761 7 P CB 0.572 32.252 31.700 -0.033 0.000 0.795 8 G N 2.554 111.293 108.800 -0.102 0.000 2.189 8 G HA2 -0.277 3.683 3.960 0.000 0.000 0.267 8 G HA3 -0.277 3.683 3.960 0.000 0.000 0.267 8 G C 0.988 175.786 174.900 -0.170 0.000 0.975 8 G CA 0.183 45.195 45.100 -0.146 0.000 0.644 8 G HN 0.509 nan 8.290 nan 0.000 0.537 9 K N 0.176 120.495 120.400 -0.136 0.000 2.412 9 K HA 0.116 4.436 4.320 0.000 0.000 0.202 9 K C 1.234 177.753 176.600 -0.135 0.000 1.102 9 K CA 0.672 56.885 56.287 -0.123 0.000 1.027 9 K CB 0.182 32.643 32.500 -0.065 0.000 0.931 9 K HN 0.605 nan 8.250 nan 0.000 0.557 10 N N 1.825 120.442 118.700 -0.139 0.000 2.455 10 N HA 0.078 4.818 4.740 0.000 0.000 0.258 10 N C 0.151 175.552 175.510 -0.181 0.000 1.158 10 N CA -0.262 52.713 53.050 -0.126 0.000 0.893 10 N CB -0.470 37.973 38.487 -0.072 0.000 1.173 10 N HN 0.212 nan 8.380 nan 0.000 0.503 11 I N -4.472 115.929 120.570 -0.280 0.000 2.865 11 I HA 0.507 4.677 4.170 0.000 0.000 0.302 11 I C -2.002 173.893 176.117 -0.370 0.000 1.140 11 I CA -2.091 58.971 61.300 -0.397 0.000 1.021 11 I CB 2.333 39.849 38.000 -0.807 0.000 1.233 11 I HN -0.342 nan 8.210 nan 0.000 0.427 12 P HA 0.088 nan 4.420 nan 0.000 0.241 12 P C -0.211 177.071 177.300 -0.031 0.000 1.191 12 P CA 0.714 63.751 63.100 -0.105 0.000 0.771 12 P CB -0.183 31.502 31.700 -0.024 0.000 0.929 13 F N -1.550 118.321 119.950 -0.132 0.000 2.556 13 F HA 0.741 5.268 4.527 0.000 0.000 0.327 13 F C 0.095 175.838 175.800 -0.096 0.000 1.059 13 F CA -1.723 56.202 58.000 -0.126 0.000 0.953 13 F CB 0.815 39.712 39.000 -0.171 0.000 1.227 13 F HN -0.347 nan 8.300 nan 0.000 0.478 14 S N 0.482 116.219 115.700 0.062 0.000 2.554 14 S HA 0.522 4.992 4.470 0.000 0.000 0.278 14 S C 0.082 174.709 174.600 0.044 0.000 1.242 14 S CA -0.230 57.957 58.200 -0.023 0.000 1.051 14 S CB 1.257 64.453 63.200 -0.006 0.000 0.986 14 S HN 1.193 nan 8.310 nan 0.000 0.502 15 V N 2.402 122.296 119.914 -0.034 0.000 3.070 15 V HA 0.486 4.606 4.120 0.000 0.000 0.345 15 V C 1.198 177.270 176.094 -0.036 0.000 1.403 15 V CA -0.057 62.241 62.300 -0.004 0.000 1.155 15 V CB -0.006 31.809 31.823 -0.013 0.000 1.140 15 V HN 0.745 nan 8.190 nan 0.000 0.505 16 E N 1.947 122.128 120.200 -0.031 0.000 2.072 16 E HA -0.064 4.286 4.350 0.000 0.000 0.191 16 E C 0.990 177.572 176.600 -0.031 0.000 0.985 16 E CA 1.135 57.517 56.400 -0.029 0.000 0.801 16 E CB 0.064 29.753 29.700 -0.019 0.000 0.750 16 E HN 0.767 nan 8.360 nan 0.000 0.452 17 N N -0.204 118.479 118.700 -0.027 0.000 2.399 17 N HA 0.034 4.774 4.740 0.000 0.000 0.280 17 N C 0.319 175.757 175.510 -0.119 0.000 1.008 17 N CA -0.118 52.908 53.050 -0.040 0.000 0.894 17 N CB 1.067 39.571 38.487 0.029 0.000 1.273 17 N HN 0.090 nan 8.380 nan 0.000 0.486 18 K N 2.404 122.628 120.400 -0.294 0.000 2.283 18 K HA -0.049 4.271 4.320 0.000 0.000 0.202 18 K C 0.807 177.057 176.600 -0.583 0.000 1.048 18 K CA 0.879 56.874 56.287 -0.486 0.000 0.948 18 K CB 0.032 32.116 32.500 -0.692 0.000 0.742 18 K HN 0.517 nan 8.250 nan 0.000 0.458 19 W N 1.273 122.588 121.300 0.024 0.000 2.494 19 W HA 0.211 4.871 4.660 -0.000 0.000 0.286 19 W C 2.576 179.109 176.519 0.023 0.000 1.218 19 W CA -0.230 57.127 57.345 0.021 0.000 1.313 19 W CB 0.069 29.538 29.460 0.016 0.000 1.105 19 W HN -0.046 nan 8.180 nan 0.000 0.561 20 R N 0.712 121.306 120.500 0.158 0.000 2.092 20 R HA -0.154 4.186 4.340 0.000 0.000 0.231 20 R C 2.125 178.466 176.300 0.067 0.000 1.119 20 R CA 1.287 57.452 56.100 0.108 0.000 0.970 20 R CB -0.606 29.741 30.300 0.077 0.000 0.864 20 R HN 0.193 nan 8.270 nan 0.000 0.440 21 L N 1.100 122.339 121.223 0.027 0.000 2.046 21 L HA -0.166 4.174 4.340 0.000 0.000 0.208 21 L C 2.094 178.972 176.870 0.013 0.000 1.077 21 L CA 1.509 56.359 54.840 0.016 0.000 0.747 21 L CB -0.650 41.405 42.059 -0.007 0.000 0.896 21 L HN 0.203 nan 8.230 nan 0.000 0.432 22 L N -0.047 121.191 121.223 0.025 0.000 2.042 22 L HA -0.121 4.219 4.340 0.000 0.000 0.210 22 L C 2.495 179.424 176.870 0.098 0.000 1.076 22 L CA 2.118 57.002 54.840 0.074 0.000 0.749 22 L CB -1.135 41.018 42.059 0.157 0.000 0.893 22 L HN 0.312 nan 8.230 nan 0.000 0.432 23 A N -0.999 121.885 122.820 0.106 0.000 1.902 23 A HA -0.193 4.127 4.320 0.000 0.000 0.217 23 A C 2.207 179.828 177.584 0.061 0.000 1.181 23 A CA 1.997 54.088 52.037 0.089 0.000 0.623 23 A CB -0.485 18.568 19.000 0.089 0.000 0.818 23 A HN 0.462 nan 8.150 nan 0.000 0.443 24 M N -0.869 118.752 119.600 0.034 0.000 2.086 24 M HA -0.096 4.384 4.480 0.000 0.000 0.261 24 M C 2.355 178.644 176.300 -0.019 0.000 1.067 24 M CA 1.601 56.895 55.300 -0.010 0.000 1.116 24 M CB -1.217 31.348 32.600 -0.058 0.000 1.348 24 M HN 0.452 nan 8.290 nan 0.000 0.407 25 M N -1.082 118.510 119.600 -0.013 0.000 2.159 25 M HA -0.169 4.311 4.480 0.000 0.000 0.263 25 M C 2.122 178.571 176.300 0.249 0.000 1.063 25 M CA 1.477 56.829 55.300 0.087 0.000 1.110 25 M CB -0.771 31.915 32.600 0.143 0.000 1.374 25 M HN 0.263 nan 8.290 nan 0.000 0.411 26 T N 1.242 115.896 114.554 0.166 0.000 2.708 26 T HA -0.063 4.287 4.350 0.000 0.000 0.266 26 T C 1.799 176.581 174.700 0.136 0.000 1.037 26 T CA 1.126 63.319 62.100 0.155 0.000 1.146 26 T CB -0.194 68.738 68.868 0.107 0.000 0.865 26 T HN 0.296 nan 8.240 nan 0.000 0.435 27 L N -0.315 120.969 121.223 0.101 0.000 2.056 27 L HA -0.018 4.322 4.340 0.000 0.000 0.207 27 L C 2.224 179.142 176.870 0.081 0.000 1.078 27 L CA 1.261 56.146 54.840 0.074 0.000 0.749 27 L CB -0.586 41.505 42.059 0.054 0.000 0.901 27 L HN 0.223 nan 8.230 nan 0.000 0.433 28 F N 0.803 120.683 119.950 -0.116 0.000 2.010 28 F HA -0.271 4.256 4.527 0.000 0.000 0.296 28 F C 2.265 177.935 175.800 -0.217 0.000 1.146 28 F CA 1.712 59.560 58.000 -0.253 0.000 1.181 28 F CB -0.627 38.075 39.000 -0.496 0.000 0.965 28 F HN -0.158 nan 8.300 nan 0.000 0.480 29 F N 0.296 120.280 119.950 0.056 0.000 2.186 29 F HA -0.034 4.493 4.527 0.000 0.000 0.299 29 F C 2.639 178.436 175.800 -0.004 0.000 1.090 29 F CA 1.024 58.996 58.000 -0.046 0.000 1.307 29 F CB -1.225 37.798 39.000 0.039 0.000 1.019 29 F HN 0.126 nan 8.300 nan 0.000 0.489 30 G N -0.223 108.701 108.800 0.207 0.000 2.402 30 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 30 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 30 G C 1.766 176.755 174.900 0.148 0.000 1.162 30 G CA 1.049 46.254 45.100 0.176 0.000 0.777 30 G HN 0.435 nan 8.290 nan 0.000 0.539 31 S N 0.758 116.486 115.700 0.047 0.000 2.368 31 S HA 0.027 4.497 4.470 0.000 0.000 0.225 31 S C 2.475 177.081 174.600 0.010 0.000 1.030 31 S CA 1.549 59.749 58.200 -0.001 0.000 0.999 31 S CB -0.884 62.280 63.200 -0.060 0.000 0.844 31 S HN 0.434 nan 8.310 nan 0.000 0.459 32 G N 0.706 109.486 108.800 -0.033 0.000 2.421 32 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 32 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 32 G C 1.221 176.205 174.900 0.140 0.000 1.171 32 G CA 0.787 45.879 45.100 -0.014 0.000 0.775 32 G HN 0.518 nan 8.290 nan 0.000 0.543 33 F N 2.252 122.249 119.950 0.079 0.000 2.234 33 F HA 0.175 4.702 4.527 0.000 0.000 0.299 33 F C 2.705 178.688 175.800 0.305 0.000 1.087 33 F CA 1.151 59.253 58.000 0.169 0.000 1.340 33 F CB -0.003 39.098 39.000 0.168 0.000 1.031 33 F HN 0.217 nan 8.300 nan 0.000 0.500 34 A N 0.168 123.199 122.820 0.352 0.000 1.968 34 A HA 0.073 4.393 4.320 0.000 0.000 0.217 34 A C 2.410 180.236 177.584 0.404 0.000 1.169 34 A CA 1.177 53.458 52.037 0.406 0.000 0.638 34 A CB -1.409 17.775 19.000 0.306 0.000 0.812 34 A HN 0.442 nan 8.150 nan 0.000 0.446 35 A N 0.830 123.764 122.820 0.190 0.000 1.896 35 A HA -0.165 4.155 4.320 0.000 0.000 0.220 35 A C 0.277 177.914 177.584 0.087 0.000 1.206 35 A CA 2.256 54.367 52.037 0.123 0.000 0.647 35 A CB -1.884 17.131 19.000 0.024 0.000 0.828 35 A HN 0.450 nan 8.150 nan 0.000 0.455 36 P HA -0.120 nan 4.420 nan 0.000 0.216 36 P C 1.058 178.198 177.300 -0.268 0.000 1.150 36 P CA 1.103 64.064 63.100 -0.231 0.000 0.837 36 P CB -0.202 31.236 31.700 -0.437 0.000 0.786 37 F N -2.293 117.605 119.950 -0.086 0.000 2.134 37 F HA -0.129 4.398 4.527 0.000 0.000 0.299 37 F C 1.976 177.642 175.800 -0.224 0.000 1.097 37 F CA 1.202 59.103 58.000 -0.166 0.000 1.264 37 F CB -1.164 37.709 39.000 -0.211 0.000 1.001 37 F HN -0.149 nan 8.300 nan 0.000 0.479 38 F N -0.362 119.663 119.950 0.125 0.000 2.456 38 F HA -0.028 4.499 4.527 0.000 0.000 0.298 38 F C 2.159 177.996 175.800 0.063 0.000 1.104 38 F CA 0.726 58.775 58.000 0.082 0.000 1.435 38 F CB -0.632 38.404 39.000 0.060 0.000 1.078 38 F HN -0.091 nan 8.300 nan 0.000 0.546 39 I N -1.186 119.473 120.570 0.148 0.000 2.286 39 I HA -0.209 3.961 4.170 0.000 0.000 0.245 39 I C 2.216 178.386 176.117 0.089 0.000 1.104 39 I CA 0.635 62.001 61.300 0.110 0.000 1.397 39 I CB -0.415 37.608 38.000 0.038 0.000 1.072 39 I HN -0.124 nan 8.210 nan 0.000 0.417 40 V N 1.037 120.951 119.914 -0.000 0.000 2.343 40 V HA -0.293 3.827 4.120 0.000 0.000 0.247 40 V C 2.645 178.730 176.094 -0.015 0.000 1.051 40 V CA 2.005 64.286 62.300 -0.033 0.000 1.036 40 V CB -0.767 31.004 31.823 -0.086 0.000 0.654 40 V HN 0.431 nan 8.190 nan 0.000 0.451 41 R N -0.464 120.022 120.500 -0.023 0.000 2.081 41 R HA -0.254 4.086 4.340 0.000 0.000 0.235 41 R C 2.412 178.738 176.300 0.042 0.000 1.131 41 R CA 2.287 58.368 56.100 -0.031 0.000 0.960 41 R CB -0.490 29.737 30.300 -0.122 0.000 0.856 41 R HN 0.719 nan 8.270 nan 0.000 0.436 42 H N 0.396 119.471 119.070 0.009 0.000 2.319 42 H HA -0.106 4.449 4.556 0.000 0.000 0.299 42 H C 1.986 177.316 175.328 0.005 0.000 1.092 42 H CA 2.188 58.250 56.048 0.024 0.000 1.302 42 H CB -0.037 29.749 29.762 0.040 0.000 1.373 42 H HN 0.211 nan 8.280 nan 0.000 0.497 43 Q N 0.101 119.836 119.800 -0.109 0.000 2.124 43 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 43 Q C 2.719 178.638 176.000 -0.134 0.000 0.977 43 Q CA 1.251 56.952 55.803 -0.171 0.000 0.850 43 Q CB -0.185 28.519 28.738 -0.057 0.000 0.901 43 Q HN 0.538 nan 8.270 nan 0.000 0.429 44 L N -0.070 121.104 121.223 -0.083 0.000 2.141 44 L HA -0.105 4.235 4.340 0.000 0.000 0.209 44 L C 2.001 178.830 176.870 -0.068 0.000 1.094 44 L CA 0.599 55.401 54.840 -0.065 0.000 0.763 44 L CB -0.210 41.822 42.059 -0.045 0.000 0.908 44 L HN 0.145 nan 8.230 nan 0.000 0.437 45 L N -0.721 120.456 121.223 -0.077 0.000 2.591 45 L HA -0.039 4.301 4.340 0.000 0.000 0.228 45 L C 1.985 178.802 176.870 -0.088 0.000 1.133 45 L CA 0.358 55.161 54.840 -0.061 0.000 0.880 45 L CB -0.154 41.893 42.059 -0.021 0.000 1.033 45 L HN 0.182 nan 8.230 nan 0.000 0.450 46 K N -0.004 120.311 120.400 -0.143 0.000 2.242 46 K HA 0.102 4.422 4.320 0.000 0.000 0.200 46 K C 0.522 177.073 176.600 -0.082 0.000 1.050 46 K CA 0.412 56.615 56.287 -0.140 0.000 0.981 46 K CB 0.593 32.961 32.500 -0.220 0.000 0.795 46 K HN 0.030 nan 8.250 nan 0.000 0.477 47 K N 0.000 120.355 120.400 -0.075 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.257 56.287 -0.051 0.000 0.838 47 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543