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 2e5u_1_A DATA FIRST_RESID 88 DATA SEQUENCE IDVLRAKAAK ERAERRLQSQ QDDIDFKRAE LALKRAMNRL 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 88 I HA 0.000 4.171 4.170 0.001 0.000 0.288 88 I C 0.000 176.118 176.117 0.001 0.000 1.063 88 I CA 0.000 61.301 61.300 0.001 0.000 1.566 88 I CB 0.000 38.001 38.000 0.001 0.000 1.214 89 D N 3.245 123.646 120.400 0.001 0.000 2.178 89 D HA -0.142 4.498 4.640 0.001 0.000 0.201 89 D C 1.361 177.662 176.300 0.001 0.000 0.980 89 D CA 3.185 57.186 54.000 0.001 0.000 0.842 89 D CB -0.392 40.408 40.800 0.001 0.000 0.948 89 D HN 0.407 8.777 8.370 0.001 0.000 0.472 90 V N -2.527 117.388 119.914 0.001 0.000 2.469 90 V HA -0.255 3.866 4.120 0.001 0.000 0.251 90 V C 1.027 177.122 176.094 0.001 0.000 1.064 90 V CA 2.954 65.255 62.300 0.001 0.000 1.066 90 V CB -0.805 31.018 31.823 0.001 0.000 0.667 90 V HN -0.056 8.117 8.190 0.001 0.018 0.461 91 L N -2.303 118.921 121.223 0.001 0.000 2.249 91 L HA -0.129 4.212 4.340 0.002 0.000 0.207 91 L C 1.819 178.690 176.870 0.002 0.000 1.090 91 L CA 1.607 56.448 54.840 0.001 0.000 0.802 91 L CB -0.067 41.993 42.059 0.001 0.000 0.947 91 L HN -0.909 7.203 8.230 0.001 0.119 0.453 92 R N -1.430 119.071 120.500 0.002 0.000 2.073 92 R HA -0.256 4.085 4.340 0.002 0.000 0.229 92 R C 2.548 178.849 176.300 0.002 0.000 1.120 92 R CA 2.987 59.088 56.100 0.002 0.000 0.967 92 R CB 0.232 30.533 30.300 0.002 0.000 0.862 92 R HN -0.334 7.851 8.270 0.002 0.086 0.436 93 A N -0.968 121.853 122.820 0.002 0.000 2.024 93 A HA -0.232 4.090 4.320 0.003 0.000 0.220 93 A C 1.204 178.790 177.584 0.003 0.000 1.164 93 A CA 2.951 54.990 52.037 0.002 0.000 0.643 93 A CB -0.890 18.112 19.000 0.002 0.000 0.806 93 A HN 0.411 8.454 8.150 0.002 0.108 0.451 94 K N -2.147 118.255 120.400 0.002 0.000 2.211 94 K HA -0.297 4.025 4.320 0.003 0.000 0.204 94 K C 1.624 178.226 176.600 0.003 0.000 1.047 94 K CA 2.721 59.009 56.287 0.003 0.000 0.935 94 K CB -0.249 32.252 32.500 0.002 0.000 0.728 94 K HN -0.043 8.067 8.250 0.002 0.140 0.452 95 A N -2.538 120.283 122.820 0.003 0.000 2.014 95 A HA -0.029 4.294 4.320 0.004 0.000 0.218 95 A C 1.555 179.142 177.584 0.004 0.000 1.163 95 A CA 2.467 54.506 52.037 0.004 0.000 0.652 95 A CB -0.686 18.316 19.000 0.003 0.000 0.808 95 A HN -0.153 7.843 8.150 0.003 0.155 0.449 96 A N -1.606 121.216 122.820 0.004 0.000 2.014 96 A HA -0.217 4.106 4.320 0.005 0.000 0.218 96 A C 2.012 179.599 177.584 0.005 0.000 1.163 96 A CA 2.730 54.770 52.037 0.005 0.000 0.652 96 A CB -0.763 18.239 19.000 0.004 0.000 0.808 96 A HN -0.386 7.628 8.150 0.004 0.138 0.449 97 K N -1.510 118.893 120.400 0.004 0.000 2.062 97 K HA -0.260 4.063 4.320 0.004 0.000 0.205 97 K C 2.178 178.781 176.600 0.005 0.000 1.051 97 K CA 3.278 59.568 56.287 0.004 0.000 0.941 97 K CB -0.015 32.487 32.500 0.004 0.000 0.719 97 K HN -0.584 7.551 8.250 0.004 0.118 0.440 98 E N -1.079 119.125 120.200 0.005 0.000 2.110 98 E HA -0.271 4.082 4.350 0.006 0.000 0.193 98 E C 2.376 178.981 176.600 0.008 0.000 0.988 98 E CA 2.473 58.877 56.400 0.006 0.000 0.804 98 E CB -0.373 29.331 29.700 0.006 0.000 0.745 98 E HN -0.661 7.702 8.360 0.005 0.000 0.458 99 R N -1.065 119.440 120.500 0.008 0.000 2.057 99 R HA -0.219 4.129 4.340 0.012 0.000 0.229 99 R C 2.089 178.396 176.300 0.011 0.000 1.136 99 R CA 2.992 59.099 56.100 0.010 0.000 0.952 99 R CB 0.036 30.342 30.300 0.010 0.000 0.848 99 R HN -0.647 7.614 8.270 0.007 0.013 0.430 100 A N -1.718 121.107 122.820 0.009 0.000 1.986 100 A HA -0.272 4.053 4.320 0.009 0.000 0.220 100 A C 2.398 179.987 177.584 0.009 0.000 1.171 100 A CA 3.064 55.106 52.037 0.008 0.000 0.640 100 A CB -1.066 17.938 19.000 0.006 0.000 0.811 100 A HN -0.178 7.977 8.150 0.008 0.000 0.451 101 E N -1.970 118.236 120.200 0.009 0.000 2.046 101 E HA -0.305 4.050 4.350 0.008 0.000 0.190 101 E C 2.193 178.800 176.600 0.012 0.000 0.982 101 E CA 3.037 59.442 56.400 0.009 0.000 0.800 101 E CB -0.017 29.688 29.700 0.008 0.000 0.756 101 E HN -0.537 7.804 8.360 0.008 0.024 0.449 102 R N -1.036 119.473 120.500 0.014 0.000 2.083 102 R HA -0.302 4.050 4.340 0.020 0.000 0.237 102 R C 3.003 179.318 176.300 0.024 0.000 1.137 102 R CA 3.039 59.151 56.100 0.020 0.000 0.951 102 R CB -0.101 30.212 30.300 0.021 0.000 0.851 102 R HN -0.621 7.584 8.270 0.013 0.073 0.434 103 R N -0.239 120.274 120.500 0.022 0.000 2.091 103 R HA -0.277 4.081 4.340 0.030 0.000 0.238 103 R C 2.043 178.352 176.300 0.015 0.000 1.136 103 R CA 2.690 58.803 56.100 0.022 0.000 0.959 103 R CB -0.558 29.752 30.300 0.016 0.000 0.856 103 R HN -0.295 7.986 8.270 0.019 0.000 0.437 104 L N -3.964 117.266 121.223 0.011 0.000 2.191 104 L HA -0.174 4.168 4.340 0.003 0.000 0.212 104 L C 1.785 178.661 176.870 0.009 0.000 1.103 104 L CA 2.111 56.956 54.840 0.007 0.000 0.769 104 L CB -0.711 41.351 42.059 0.006 0.000 0.908 104 L HN -0.666 7.481 8.230 0.011 0.090 0.438 105 Q N -1.131 118.678 119.800 0.015 0.000 3.179 105 Q HA -0.045 4.303 4.340 0.014 0.000 0.328 105 Q C 0.449 176.464 176.000 0.025 0.000 1.336 105 Q CA -0.103 55.711 55.803 0.019 0.000 0.939 105 Q CB -1.869 26.883 28.738 0.022 0.000 1.658 105 Q HN -0.454 7.667 8.270 0.017 0.159 0.486 106 S N 1.836 117.545 115.700 0.014 0.000 2.362 106 S HA -0.194 4.289 4.470 0.023 0.000 0.221 106 S C 1.838 176.442 174.600 0.008 0.000 1.032 106 S CA 3.400 61.604 58.200 0.007 0.000 0.973 106 S CB -0.047 63.141 63.200 -0.020 0.000 0.849 106 S HN 0.167 8.400 8.310 0.007 0.081 0.465 107 Q N 0.426 120.228 119.800 0.002 0.000 2.181 107 Q HA -0.302 4.196 4.340 -0.003 -0.161 0.205 107 Q C 2.141 178.152 176.000 0.019 0.000 0.980 107 Q CA 3.175 58.980 55.803 0.004 0.000 0.862 107 Q CB -0.348 28.391 28.738 0.001 0.000 0.905 107 Q HN 0.259 8.529 8.270 -0.000 0.000 0.429 108 Q N -3.102 116.713 119.800 0.025 0.000 2.245 108 Q HA -0.127 4.229 4.340 0.027 0.000 0.201 108 Q C 0.735 176.766 176.000 0.051 0.000 0.955 108 Q CA 2.280 58.102 55.803 0.032 0.000 0.870 108 Q CB -0.164 28.589 28.738 0.026 0.000 0.945 108 Q HN -0.043 8.214 8.270 0.022 0.026 0.461 109 D N -2.962 117.482 120.400 0.073 0.000 2.706 109 D HA 0.159 4.866 4.640 0.112 0.000 0.236 109 D C -0.415 175.998 176.300 0.189 0.000 1.231 109 D CA -0.744 53.336 54.000 0.132 0.000 0.828 109 D CB -0.317 40.582 40.800 0.165 0.000 1.015 109 D HN -0.524 7.734 8.370 0.059 0.148 0.484 110 D N -0.802 119.665 120.400 0.112 0.000 2.324 110 D HA 0.029 4.733 4.640 0.107 0.000 0.212 110 D C 1.107 177.480 176.300 0.121 0.000 0.984 110 D CA 1.956 56.015 54.000 0.098 0.000 0.885 110 D CB 1.571 42.389 40.800 0.030 0.000 0.996 110 D HN -0.539 7.781 8.370 0.078 0.097 0.505 111 I N -1.099 119.525 120.570 0.090 0.000 2.193 111 I HA -0.353 3.854 4.170 0.062 0.000 0.240 111 I C 1.591 177.754 176.117 0.077 0.000 1.084 111 I CA 2.698 64.039 61.300 0.069 0.000 1.365 111 I CB -0.626 37.400 38.000 0.043 0.000 1.064 111 I HN -0.419 7.838 8.210 0.077 0.000 0.410 112 D N -0.175 120.267 120.400 0.071 0.000 2.218 112 D HA -0.270 4.375 4.640 0.009 0.000 0.204 112 D C 2.636 178.946 176.300 0.018 0.000 0.976 112 D CA 3.605 57.621 54.000 0.026 0.000 0.853 112 D CB -0.480 40.318 40.800 -0.004 0.000 0.939 112 D HN 0.279 8.694 8.370 0.074 0.000 0.481 113 F N -1.937 118.013 119.950 -0.000 0.000 2.293 113 F HA -0.310 4.217 4.527 -0.000 0.000 0.297 113 F C 1.390 177.190 175.800 -0.000 0.000 1.089 113 F CA 3.236 61.236 58.000 -0.000 0.000 1.377 113 F CB 0.331 39.331 39.000 -0.000 0.000 1.051 113 F HN -0.078 8.253 8.300 0.262 0.126 0.511 114 K N -0.403 120.119 120.400 0.204 0.000 2.002 114 K HA -0.468 3.931 4.320 0.133 0.000 0.209 114 K C 2.205 178.850 176.600 0.075 0.000 1.048 114 K CA 3.700 60.059 56.287 0.121 0.000 0.930 114 K CB -0.150 32.396 32.500 0.077 0.000 0.714 114 K HN -0.589 7.670 8.250 0.190 0.105 0.438 115 R N -1.701 118.826 120.500 0.046 0.000 2.117 115 R HA -0.338 4.013 4.340 0.019 0.000 0.243 115 R C 2.195 178.498 176.300 0.006 0.000 1.143 115 R CA 2.967 59.078 56.100 0.017 0.000 0.968 115 R CB -0.553 29.748 30.300 0.001 0.000 0.863 115 R HN -0.591 7.708 8.270 0.049 0.000 0.444 116 A N -2.638 120.177 122.820 -0.008 0.000 2.024 116 A HA -0.152 4.140 4.320 -0.047 0.000 0.220 116 A C 1.627 179.221 177.584 0.015 0.000 1.164 116 A CA 2.745 54.763 52.037 -0.033 0.000 0.643 116 A CB -0.788 18.138 19.000 -0.124 0.000 0.806 116 A HN -0.511 7.534 8.150 -0.006 0.102 0.451 117 E N -2.541 117.691 120.200 0.053 0.000 2.166 117 E HA 0.006 4.387 4.350 0.052 0.000 0.192 117 E C 2.121 178.741 176.600 0.034 0.000 0.967 117 E CA 1.066 57.500 56.400 0.056 0.000 0.840 117 E CB 0.324 30.072 29.700 0.079 0.000 0.795 117 E HN -0.453 7.787 8.360 0.069 0.161 0.470 118 L N 0.005 121.246 121.223 0.029 0.000 2.127 118 L HA -0.260 4.092 4.340 0.020 0.000 0.211 118 L C 1.052 177.930 176.870 0.012 0.000 1.089 118 L CA 2.817 57.669 54.840 0.019 0.000 0.757 118 L CB 0.063 42.132 42.059 0.017 0.000 0.899 118 L HN 0.050 8.221 8.230 0.035 0.081 0.434 119 A N -3.443 119.382 122.820 0.008 0.000 2.015 119 A HA -0.232 4.089 4.320 0.002 0.000 0.219 119 A C 1.453 179.040 177.584 0.005 0.000 1.163 119 A CA 2.555 54.593 52.037 0.003 0.000 0.646 119 A CB -0.218 18.780 19.000 -0.004 0.000 0.806 119 A HN -0.503 7.633 8.150 0.009 0.020 0.448 120 L N -4.695 116.534 121.223 0.009 0.000 2.095 120 L HA -0.165 4.179 4.340 0.007 0.000 0.204 120 L C 0.367 177.243 176.870 0.010 0.000 1.080 120 L CA 1.614 56.460 54.840 0.010 0.000 0.759 120 L CB 0.807 42.876 42.059 0.016 0.000 0.914 120 L HN -0.618 7.473 8.230 0.013 0.147 0.439 121 K N -1.687 118.720 120.400 0.012 0.000 2.507 121 K HA 0.208 4.533 4.320 0.009 0.000 0.253 121 K C -1.337 175.268 176.600 0.009 0.000 0.969 121 K CA -0.667 55.627 56.287 0.011 0.000 0.908 121 K CB 0.127 32.634 32.500 0.012 0.000 1.127 121 K HN -0.583 7.676 8.250 0.015 0.000 0.437 122 R N 3.436 123.940 120.500 0.007 0.000 2.543 122 R HA 0.217 4.561 4.340 0.007 0.000 0.323 122 R C 0.156 176.460 176.300 0.005 0.000 1.002 122 R CA 0.070 56.174 56.100 0.006 0.000 1.106 122 R CB -0.281 30.022 30.300 0.005 0.000 1.280 122 R HN 0.617 8.891 8.270 0.006 0.000 0.549 123 A N 0.550 123.373 122.820 0.005 0.000 1.978 123 A HA -0.232 4.090 4.320 0.004 0.000 0.220 123 A C 1.931 179.518 177.584 0.005 0.000 1.170 123 A CA 2.988 55.028 52.037 0.005 0.000 0.636 123 A CB -0.683 18.320 19.000 0.005 0.000 0.810 123 A HN 0.178 8.263 8.150 0.006 0.068 0.448 124 M N -2.833 116.770 119.600 0.005 0.000 2.202 124 M HA -0.385 4.098 4.480 0.005 0.000 0.262 124 M C 1.581 177.884 176.300 0.005 0.000 1.063 124 M CA 3.212 58.515 55.300 0.005 0.000 1.097 124 M CB -0.398 32.206 32.600 0.006 0.000 1.382 124 M HN -0.459 7.818 8.290 0.006 0.017 0.413 125 N N -1.409 117.294 118.700 0.005 0.000 2.135 125 N HA -0.150 4.592 4.740 0.004 0.000 0.186 125 N C 1.588 177.100 175.510 0.003 0.000 1.027 125 N CA 2.257 55.309 53.050 0.004 0.000 0.849 125 N CB 0.139 38.628 38.487 0.004 0.000 1.002 125 N HN -0.568 7.688 8.380 0.005 0.127 0.425 126 R N -2.111 118.391 120.500 0.003 0.000 2.139 126 R HA -0.194 4.147 4.340 0.002 0.000 0.243 126 R C 0.582 176.883 176.300 0.002 0.000 1.145 126 R CA 1.307 57.408 56.100 0.003 0.000 0.976 126 R CB 0.170 30.472 30.300 0.003 0.000 0.866 126 R HN -0.642 7.630 8.270 0.003 0.000 0.449 127 L N 0.000 121.225 121.223 0.003 0.000 2.949 127 L HA 0.000 4.341 4.340 0.002 0.000 0.249 127 L CA 0.000 54.842 54.840 0.003 0.000 0.813 127 L CB 0.000 42.061 42.059 0.003 0.000 0.961 127 L HN 0.000 8.206 8.230 0.003 0.026 0.502