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 1y1w_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEC SSKLSLSRTD AVRCKDCGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.578 177.584 -0.010 0.000 1.274 25 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 25 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 26 T N -0.401 114.147 114.554 -0.010 0.000 0.541 26 T HA 0.032 4.382 4.350 -0.000 0.000 0.774 26 T C -0.149 174.538 174.700 -0.022 0.000 0.992 26 T CA 1.163 63.254 62.100 -0.015 0.000 4.077 26 T CB -0.707 68.149 68.868 -0.020 0.000 2.303 26 T HN 2.190 nan 8.240 nan 0.000 0.398 27 L N -1.969 119.236 121.223 -0.031 0.000 2.925 27 L HA 0.822 5.162 4.340 -0.000 0.000 0.280 27 L C -0.396 176.427 176.870 -0.078 0.000 0.981 27 L CA -1.165 53.648 54.840 -0.046 0.000 1.040 27 L CB 1.160 43.208 42.059 -0.018 0.000 1.614 27 L HN 0.593 nan 8.230 nan 0.000 0.353 28 K N -1.247 119.092 120.400 -0.101 0.000 2.886 28 K HA 0.359 4.679 4.320 -0.000 0.000 0.257 28 K C -0.269 176.362 176.600 0.051 0.000 2.209 28 K CA 0.072 56.248 56.287 -0.185 0.000 1.251 28 K CB 0.170 32.308 32.500 -0.603 0.000 2.489 28 K HN 0.605 nan 8.250 nan 0.000 0.388 29 Y N 0.838 121.143 120.300 0.009 0.000 2.534 29 Y HA 0.619 5.169 4.550 -0.000 0.000 0.338 29 Y C 0.696 176.602 175.900 0.010 0.000 1.279 29 Y CA -1.267 56.839 58.100 0.010 0.000 1.436 29 Y CB 1.118 39.585 38.460 0.011 0.000 1.573 29 Y HN -0.011 nan 8.280 nan 0.000 0.567 30 I N 0.070 120.762 120.570 0.203 0.000 2.908 30 I HA 0.148 4.318 4.170 -0.000 0.000 0.300 30 I C -1.362 174.804 176.117 0.083 0.000 1.385 30 I CA -0.770 60.595 61.300 0.107 0.000 1.004 30 I CB 2.221 40.264 38.000 0.072 0.000 1.309 30 I HN 0.572 nan 8.210 nan 0.000 0.449 31 C N 3.093 122.431 119.300 0.065 0.000 2.527 31 C HA 0.568 5.028 4.460 -0.000 0.000 0.396 31 C C 1.736 176.745 174.990 0.031 0.000 1.289 31 C CA 0.099 59.151 59.018 0.057 0.000 2.047 31 C CB 0.612 28.387 27.740 0.060 0.000 2.568 31 C HN 0.948 nan 8.230 nan 0.000 0.573 32 A N 3.395 126.225 122.820 0.017 0.000 2.172 32 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 32 A C 1.728 179.294 177.584 -0.030 0.000 1.154 32 A CA 1.617 53.648 52.037 -0.010 0.000 0.701 32 A CB -0.181 18.805 19.000 -0.022 0.000 0.789 32 A HN 0.982 nan 8.150 nan 0.000 0.465 33 E N -1.544 118.637 120.200 -0.031 0.000 2.756 33 E HA 0.032 4.382 4.350 -0.000 0.000 0.192 33 E C 1.047 177.640 176.600 -0.012 0.000 1.022 33 E CA 0.477 56.849 56.400 -0.048 0.000 1.224 33 E CB 0.049 29.676 29.700 -0.122 0.000 1.252 33 E HN 0.617 nan 8.360 nan 0.000 0.494 34 C N 2.830 122.138 119.300 0.014 0.000 2.329 34 C HA 0.330 4.790 4.460 -0.000 0.000 0.399 34 C C 0.797 175.804 174.990 0.027 0.000 1.323 34 C CA -1.358 57.675 59.018 0.026 0.000 1.721 34 C CB -2.331 25.437 27.740 0.047 0.000 2.124 34 C HN 0.200 nan 8.230 nan 0.000 0.585 35 S N 1.499 117.210 115.700 0.019 0.000 4.080 35 S HA 0.112 4.582 4.470 -0.000 0.000 0.487 35 S C 0.241 174.856 174.600 0.025 0.000 0.925 35 S CA 0.890 59.103 58.200 0.023 0.000 1.594 35 S CB -1.034 62.175 63.200 0.015 0.000 0.960 35 S HN 1.448 nan 8.310 nan 0.000 0.565 36 S N 1.780 117.500 115.700 0.032 0.000 2.750 36 S HA 0.405 4.875 4.470 -0.000 0.000 0.276 36 S C -0.652 173.967 174.600 0.032 0.000 1.165 36 S CA -1.323 56.894 58.200 0.028 0.000 1.047 36 S CB 0.732 63.948 63.200 0.026 0.000 1.056 36 S HN 0.645 nan 8.310 nan 0.000 0.481 37 K N 2.168 122.583 120.400 0.025 0.000 2.434 37 K HA -0.089 4.231 4.320 -0.000 0.000 0.266 37 K C 0.326 176.934 176.600 0.013 0.000 1.096 37 K CA 0.070 56.368 56.287 0.019 0.000 1.182 37 K CB 0.087 32.590 32.500 0.005 0.000 0.813 37 K HN 0.585 nan 8.250 nan 0.000 0.490 38 L N 2.427 123.661 121.223 0.019 0.000 2.864 38 L HA 0.253 4.593 4.340 -0.000 0.000 0.177 38 L C 0.020 176.858 176.870 -0.053 0.000 1.341 38 L CA 1.170 56.015 54.840 0.009 0.000 0.892 38 L CB -0.002 42.093 42.059 0.059 0.000 1.290 38 L HN 0.857 nan 8.230 nan 0.000 0.545 39 S N -1.851 113.771 115.700 -0.129 0.000 3.218 39 S HA 0.035 4.505 4.470 -0.000 0.000 0.840 39 S C -0.730 173.751 174.600 -0.199 0.000 1.043 39 S CA 0.283 58.299 58.200 -0.307 0.000 1.212 39 S CB -1.082 61.989 63.200 -0.215 0.000 0.842 39 S HN 0.708 nan 8.310 nan 0.000 0.264 40 L N 1.088 122.161 121.223 -0.250 0.000 2.599 40 L HA 0.691 5.031 4.340 -0.000 0.000 0.292 40 L C -0.221 176.608 176.870 -0.069 0.000 0.753 40 L CA -0.193 54.592 54.840 -0.091 0.000 1.134 40 L CB 0.753 42.818 42.059 0.010 0.000 1.670 40 L HN 1.459 nan 8.230 nan 0.000 0.337 41 S N -1.379 114.326 115.700 0.008 0.000 2.806 41 S HA 0.454 4.924 4.470 -0.000 0.000 0.294 41 S C -1.300 173.328 174.600 0.047 0.000 1.239 41 S CA -1.109 57.108 58.200 0.027 0.000 1.052 41 S CB 1.187 64.388 63.200 0.002 0.000 1.332 41 S HN 0.495 nan 8.310 nan 0.000 0.516 42 R N 1.185 121.706 120.500 0.035 0.000 2.638 42 R HA 0.378 4.718 4.340 -0.000 0.000 0.268 42 R C 0.453 176.769 176.300 0.026 0.000 1.006 42 R CA 1.089 57.208 56.100 0.031 0.000 1.088 42 R CB -0.568 29.745 30.300 0.022 0.000 0.950 42 R HN 0.812 nan 8.270 nan 0.000 0.419 43 T N -0.136 114.434 114.554 0.026 0.000 8.547 43 T HA -0.189 4.161 4.350 -0.000 0.000 0.354 43 T C 0.288 175.001 174.700 0.021 0.000 1.814 43 T CA 1.715 63.827 62.100 0.020 0.000 2.663 43 T CB -0.884 67.993 68.868 0.014 0.000 2.776 43 T HN 0.733 nan 8.240 nan 0.000 1.256 44 D N 1.446 121.863 120.400 0.028 0.000 2.346 44 D HA 0.438 5.078 4.640 -0.000 0.000 0.248 44 D C 1.381 177.701 176.300 0.033 0.000 1.173 44 D CA 0.922 54.939 54.000 0.028 0.000 0.878 44 D CB -0.436 40.382 40.800 0.029 0.000 0.919 44 D HN 0.915 nan 8.370 nan 0.000 0.513 45 A N -0.616 122.222 122.820 0.030 0.000 6.082 45 A HA -0.281 4.039 4.320 -0.000 0.000 0.269 45 A C 0.330 177.939 177.584 0.041 0.000 2.078 45 A CA 0.733 52.786 52.037 0.028 0.000 0.711 45 A CB -0.620 18.392 19.000 0.020 0.000 1.114 45 A HN 0.296 nan 8.150 nan 0.000 0.371 46 V N 0.496 120.431 119.914 0.036 0.000 2.786 46 V HA 0.361 4.481 4.120 -0.000 0.000 0.326 46 V C 0.370 176.488 176.094 0.040 0.000 1.185 46 V CA 0.233 62.561 62.300 0.046 0.000 1.355 46 V CB 0.086 31.923 31.823 0.023 0.000 1.275 46 V HN 0.794 nan 8.190 nan 0.000 0.611 47 R N -0.179 120.345 120.500 0.041 0.000 2.981 47 R HA 0.786 5.126 4.340 -0.000 0.000 0.228 47 R C -0.770 175.558 176.300 0.047 0.000 1.421 47 R CA -0.455 55.664 56.100 0.032 0.000 1.073 47 R CB 1.900 32.208 30.300 0.013 0.000 1.568 47 R HN 0.469 nan 8.270 nan 0.000 0.514 48 C N 0.365 119.688 119.300 0.038 0.000 2.719 48 C HA 0.429 4.889 4.460 -0.000 0.000 0.327 48 C C -0.820 174.188 174.990 0.030 0.000 1.238 48 C CA -0.879 58.167 59.018 0.046 0.000 1.727 48 C CB 1.369 29.146 27.740 0.062 0.000 2.256 48 C HN 0.531 nan 8.230 nan 0.000 0.489 49 K N 3.409 123.827 120.400 0.030 0.000 2.095 49 K HA 0.236 4.556 4.320 -0.000 0.000 0.258 49 K C 0.232 176.844 176.600 0.019 0.000 1.120 49 K CA 1.037 57.336 56.287 0.020 0.000 1.026 49 K CB -0.107 32.404 32.500 0.018 0.000 1.256 49 K HN 0.917 nan 8.250 nan 0.000 0.360 50 D N -0.021 120.386 120.400 0.011 0.000 3.684 50 D HA -0.208 4.432 4.640 -0.000 0.000 0.215 50 D C -0.790 175.509 176.300 -0.002 0.000 0.789 50 D CA 0.972 54.976 54.000 0.007 0.000 2.099 50 D CB -1.030 39.780 40.800 0.016 0.000 1.202 50 D HN 0.520 nan 8.370 nan 0.000 0.550 51 C N 2.540 121.856 119.300 0.026 0.000 2.638 51 C HA 0.526 4.986 4.460 -0.000 0.000 0.400 51 C C 2.227 177.201 174.990 -0.027 0.000 1.421 51 C CA 0.442 59.482 59.018 0.036 0.000 1.492 51 C CB -0.712 27.136 27.740 0.180 0.000 2.372 51 C HN 0.517 nan 8.230 nan 0.000 0.618 52 G N 2.696 111.399 108.800 -0.162 0.000 2.514 52 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 52 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 52 G C 0.722 175.569 174.900 -0.088 0.000 1.198 52 G CA 0.228 45.243 45.100 -0.141 0.000 0.780 52 G HN 0.925 nan 8.290 nan 0.000 0.565 53 H N 1.280 120.354 119.070 0.006 0.000 1.448 53 H HA -0.119 4.437 4.556 0.000 0.000 0.327 53 H C 0.594 175.924 175.328 0.003 0.000 0.748 53 H CA 0.856 56.906 56.048 0.004 0.000 1.109 53 H CB -0.707 29.057 29.762 0.004 0.000 1.437 53 H HN 0.468 nan 8.280 nan 0.000 0.238 54 R N 2.770 123.312 120.500 0.071 0.000 5.010 54 R HA 0.031 4.371 4.340 -0.000 0.000 0.175 54 R C 1.734 178.054 176.300 0.034 0.000 2.216 54 R CA 0.174 56.298 56.100 0.041 0.000 1.778 54 R CB -0.414 29.897 30.300 0.018 0.000 1.310 54 R HN 0.577 nan 8.270 nan 0.000 0.814 55 I N -2.103 118.495 120.570 0.046 0.000 3.025 55 I HA 0.110 4.280 4.170 -0.000 0.000 0.236 55 I C 0.406 176.513 176.117 -0.017 0.000 1.063 55 I CA -0.301 61.008 61.300 0.014 0.000 1.476 55 I CB -0.356 37.655 38.000 0.019 0.000 1.331 55 I HN 0.105 nan 8.210 nan 0.000 0.457 56 L N 2.354 123.577 121.223 0.001 0.000 2.975 56 L HA -0.165 4.175 4.340 -0.000 0.000 0.550 56 L C 0.061 176.889 176.870 -0.070 0.000 1.001 56 L CA -0.189 54.641 54.840 -0.017 0.000 1.291 56 L CB -0.987 41.050 42.059 -0.036 0.000 1.434 56 L HN 0.377 nan 8.230 nan 0.000 0.696 57 L N 2.982 124.192 121.223 -0.021 0.000 2.867 57 L HA 0.325 4.665 4.340 -0.000 0.000 0.158 57 L C 1.337 178.196 176.870 -0.019 0.000 1.387 57 L CA -0.065 54.758 54.840 -0.027 0.000 1.696 57 L CB 0.109 42.173 42.059 0.007 0.000 2.480 57 L HN 0.685 nan 8.230 nan 0.000 0.522 58 K N -0.848 119.578 120.400 0.044 0.000 2.603 58 K HA 0.301 4.621 4.320 -0.000 0.000 0.202 58 K C -0.444 176.238 176.600 0.136 0.000 1.279 58 K CA 0.432 56.802 56.287 0.139 0.000 1.056 58 K CB 0.978 33.529 32.500 0.086 0.000 1.062 58 K HN 0.651 nan 8.250 nan 0.000 0.606 59 A N 1.531 124.404 122.820 0.088 0.000 2.648 59 A HA -0.250 4.070 4.320 -0.000 0.000 0.680 59 A C -0.067 177.551 177.584 0.058 0.000 0.505 59 A CA 0.824 52.901 52.037 0.066 0.000 0.541 59 A CB -0.531 18.508 19.000 0.066 0.000 3.848 59 A HN 0.594 nan 8.150 nan 0.000 0.550 60 R N -0.203 120.324 120.500 0.045 0.000 2.980 60 R HA 0.328 4.668 4.340 -0.000 0.000 0.285 60 R C 0.180 176.505 176.300 0.042 0.000 1.072 60 R CA 0.987 57.113 56.100 0.043 0.000 1.203 60 R CB 0.093 30.415 30.300 0.036 0.000 1.163 60 R HN 0.867 nan 8.270 nan 0.000 0.545 61 T N 1.816 116.395 114.554 0.042 0.000 2.824 61 T HA 0.178 4.528 4.350 -0.000 0.000 0.280 61 T C 0.656 175.375 174.700 0.033 0.000 0.995 61 T CA -0.788 61.334 62.100 0.037 0.000 1.009 61 T CB 1.754 70.643 68.868 0.036 0.000 0.955 61 T HN 0.436 nan 8.240 nan 0.000 0.452 62 K N 1.642 122.057 120.400 0.025 0.000 2.009 62 K HA -0.087 4.233 4.320 -0.000 0.000 0.210 62 K C 0.926 177.541 176.600 0.025 0.000 1.049 62 K CA 1.018 57.318 56.287 0.022 0.000 0.929 62 K CB -0.175 32.335 32.500 0.015 0.000 0.714 62 K HN 0.606 nan 8.250 nan 0.000 0.440 63 R N 2.635 123.150 120.500 0.024 0.000 2.501 63 R HA -0.036 4.304 4.340 -0.000 0.000 0.319 63 R C -0.529 175.793 176.300 0.037 0.000 0.913 63 R CA -0.049 56.067 56.100 0.026 0.000 1.104 63 R CB -0.699 29.613 30.300 0.021 0.000 0.901 63 R HN 0.023 nan 8.270 nan 0.000 0.407 64 L N 3.103 124.349 121.223 0.040 0.000 2.529 64 L HA 0.045 4.385 4.340 -0.000 0.000 0.287 64 L C 0.580 177.496 176.870 0.076 0.000 1.241 64 L CA -0.355 54.520 54.840 0.058 0.000 0.857 64 L CB 0.026 42.116 42.059 0.051 0.000 1.113 64 L HN 0.537 nan 8.230 nan 0.000 0.504 65 V N 0.189 120.183 119.914 0.132 0.000 2.581 65 V HA 0.514 4.634 4.120 -0.000 0.000 0.303 65 V C -0.368 175.877 176.094 0.252 0.000 1.041 65 V CA -0.872 61.527 62.300 0.164 0.000 0.907 65 V CB 1.523 33.503 31.823 0.262 0.000 0.994 65 V HN 0.855 nan 8.190 nan 0.000 0.442 66 Q N 1.636 121.513 119.800 0.128 0.000 2.266 66 Q HA 0.711 5.051 4.340 -0.000 0.000 0.261 66 Q C -1.980 174.097 176.000 0.128 0.000 0.985 66 Q CA -0.568 55.341 55.803 0.178 0.000 0.873 66 Q CB 1.949 30.721 28.738 0.056 0.000 1.306 66 Q HN 0.750 nan 8.270 nan 0.000 0.447 67 F N 0.366 120.317 119.950 0.002 0.000 2.603 67 F HA 0.321 4.848 4.527 -0.000 0.000 0.317 67 F C -0.565 175.236 175.800 0.001 0.000 1.066 67 F CA -0.933 57.068 58.000 0.001 0.000 0.941 67 F CB 1.806 40.806 39.000 0.001 0.000 1.291 67 F HN 0.496 nan 8.300 nan 0.000 0.472 68 E N 0.289 120.600 120.200 0.184 0.000 2.313 68 E HA 0.500 4.850 4.350 -0.000 0.000 0.276 68 E C -0.104 176.566 176.600 0.117 0.000 1.031 68 E CA -0.248 56.214 56.400 0.103 0.000 0.857 68 E CB 1.102 30.838 29.700 0.059 0.000 1.040 68 E HN 0.637 nan 8.360 nan 0.000 0.408 69 A N 3.327 126.191 122.820 0.074 0.000 2.278 69 A HA 0.103 4.423 4.320 -0.000 0.000 0.212 69 A C 0.346 177.955 177.584 0.042 0.000 1.213 69 A CA 0.184 52.254 52.037 0.056 0.000 0.840 69 A CB -0.028 18.995 19.000 0.039 0.000 0.866 69 A HN 0.396 nan 8.150 nan 0.000 0.489 70 R N 0.000 120.526 120.500 0.043 0.000 2.786 70 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 70 R CA 0.000 56.119 56.100 0.032 0.000 0.921 70 R CB 0.000 30.315 30.300 0.025 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535