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 2eqq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENFSGGcVAG YMRTPDGRcK PTFYQLIT 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 E HA 0.000 4.378 4.350 0.047 0.000 0.291 1 E C 0.000 176.651 176.600 0.085 0.000 1.382 1 E CA 0.000 56.433 56.400 0.054 0.000 0.976 1 E CB 0.000 29.727 29.700 0.044 0.000 0.812 2 N N 3.575 122.328 118.700 0.088 0.000 2.521 2 N HA 0.121 4.913 4.740 0.086 0.000 0.236 2 N C -1.320 174.285 175.510 0.158 0.000 1.067 2 N CA 0.187 53.293 53.050 0.093 0.000 0.939 2 N CB 0.140 38.658 38.487 0.052 0.000 1.201 2 N HN 0.272 8.697 8.380 0.074 0.000 0.511 3 F N 3.970 123.921 119.950 0.003 0.000 2.495 3 F HA 0.131 4.659 4.527 0.001 0.000 0.271 3 F C 0.708 176.508 175.800 0.000 0.000 0.889 3 F CA 0.358 58.359 58.000 0.002 0.000 1.129 3 F CB 0.851 39.852 39.000 0.002 0.000 1.169 3 F HN -0.010 8.428 8.300 0.229 0.000 0.781 4 S N 0.527 116.248 115.700 0.036 0.000 2.671 4 S HA 0.048 4.363 4.470 -0.259 0.000 0.220 4 S C 0.990 175.566 174.600 -0.041 0.000 0.951 4 S CA -0.017 58.138 58.200 -0.076 0.000 0.932 4 S CB 0.672 63.913 63.200 0.068 0.000 0.777 4 S HN 0.380 8.868 8.310 0.297 0.000 0.508 5 G N 2.353 111.142 108.800 -0.018 0.000 4.039 5 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.220 5 G HA3 -0.344 3.600 3.960 -0.027 0.000 0.220 5 G C -0.235 174.676 174.900 0.018 0.000 1.391 5 G CA 0.043 45.139 45.100 -0.008 0.000 0.920 5 G HN -0.035 8.222 8.290 -0.003 0.030 0.599 6 G N 0.957 109.769 108.800 0.019 0.000 2.384 6 G HA2 -0.222 3.764 3.960 0.043 0.000 0.200 6 G HA3 -0.222 3.761 3.960 0.038 0.000 0.200 6 G C -2.259 172.650 174.900 0.015 0.000 1.205 6 G CA -0.512 44.606 45.100 0.031 0.000 1.116 6 G HN -0.186 8.031 8.290 0.009 0.078 0.547 7 c N -1.264 117.352 118.600 0.027 0.000 3.321 7 c HA 0.266 4.812 4.570 -0.039 0.000 0.363 7 c C -1.263 172.841 174.090 0.023 0.000 1.705 7 c CA -1.798 54.531 56.329 -0.001 0.000 1.298 7 c CB 1.889 44.404 42.510 0.009 0.000 2.086 7 c HN 0.124 8.382 8.230 0.048 0.000 0.438 8 V N 1.654 121.548 119.914 -0.034 0.000 3.032 8 V HA -0.132 4.006 4.120 0.029 0.000 0.307 8 V C -0.234 176.016 176.094 0.261 0.000 1.097 8 V CA 0.597 62.931 62.300 0.056 0.000 1.191 8 V CB 0.496 32.265 31.823 -0.090 0.000 0.964 8 V HN 0.164 8.241 8.190 -0.189 0.000 0.494 9 A N 4.590 127.516 122.820 0.177 0.000 2.553 9 A HA -0.163 4.219 4.320 0.105 0.000 0.258 9 A C 0.739 178.401 177.584 0.130 0.000 1.069 9 A CA 1.851 53.968 52.037 0.133 0.000 0.767 9 A CB -0.621 18.429 19.000 0.084 0.000 0.997 9 A HN 0.314 8.538 8.150 0.124 0.000 0.512 10 G N 2.229 111.057 108.800 0.046 0.000 2.134 10 G HA2 -0.281 3.626 3.960 -0.089 0.000 0.209 10 G HA3 -0.281 3.570 3.960 -0.182 0.000 0.209 10 G C -1.569 173.100 174.900 -0.385 0.000 0.993 10 G CA -0.095 44.924 45.100 -0.135 0.000 0.669 10 G HN 0.168 8.495 8.290 0.062 0.000 0.519 11 Y N -0.718 119.546 120.300 -0.061 0.000 2.326 11 Y HA 0.447 5.080 4.550 -0.132 -0.162 0.331 11 Y C -1.322 174.542 175.900 -0.059 0.000 0.962 11 Y CA -0.930 57.120 58.100 -0.083 0.000 1.167 11 Y CB 1.504 39.924 38.460 -0.067 0.000 1.148 11 Y HN -0.540 7.841 8.280 0.169 0.000 0.463 12 M N 2.239 121.854 119.600 0.025 0.000 2.159 12 M HA 0.205 4.706 4.480 0.036 0.000 0.293 12 M C -0.339 175.991 176.300 0.051 0.000 1.186 12 M CA -1.189 54.127 55.300 0.026 0.000 1.073 12 M CB 1.505 34.099 32.600 -0.010 0.000 1.419 12 M HN 0.633 8.881 8.290 -0.069 0.000 0.490 13 R N -2.856 117.667 120.500 0.038 0.000 2.668 13 R HA 0.939 5.602 4.340 0.036 -0.302 0.272 13 R C 0.043 176.360 176.300 0.028 0.000 1.019 13 R CA -1.415 54.706 56.100 0.035 0.000 0.894 13 R CB 3.802 34.123 30.300 0.036 0.000 1.228 13 R HN 0.083 8.372 8.270 0.032 0.000 0.460 14 T N 0.531 115.100 114.554 0.024 0.000 2.881 14 T HA 0.510 4.873 4.350 0.022 0.000 0.278 14 T C 0.243 174.956 174.700 0.022 0.000 0.982 14 T CA -2.871 59.242 62.100 0.021 0.000 0.989 14 T CB -0.034 68.845 68.868 0.018 0.000 1.058 14 T HN 0.117 8.370 8.240 0.022 0.000 0.529 15 P HA -0.110 4.327 4.420 0.028 0.000 0.221 15 P C -0.744 176.568 177.300 0.020 0.000 1.145 15 P CA 1.457 64.571 63.100 0.023 0.000 0.795 15 P CB -0.323 31.389 31.700 0.020 0.000 0.775 16 D N -4.619 115.790 120.400 0.016 0.000 2.289 16 D HA -0.127 4.520 4.640 0.012 0.000 0.207 16 D C 1.026 177.331 176.300 0.009 0.000 0.966 16 D CA 0.313 54.321 54.000 0.012 0.000 0.868 16 D CB -0.042 40.763 40.800 0.009 0.000 0.943 16 D HN -0.196 8.135 8.370 0.016 0.048 0.514 17 G N 0.078 108.885 108.800 0.011 0.000 2.151 17 G HA2 -0.393 3.574 3.960 0.011 0.000 0.156 17 G HA3 -0.393 3.568 3.960 0.002 0.000 0.156 17 G C -1.082 173.819 174.900 0.001 0.000 1.017 17 G CA -0.437 44.667 45.100 0.006 0.000 0.686 17 G HN -0.139 7.997 8.290 0.015 0.163 0.503 18 R N 0.398 120.902 120.500 0.006 0.000 2.234 18 R HA 0.156 4.494 4.340 -0.004 0.000 0.324 18 R C -1.401 174.908 176.300 0.014 0.000 1.054 18 R CA -0.824 55.278 56.100 0.005 0.000 0.912 18 R CB 0.709 31.014 30.300 0.009 0.000 1.030 18 R HN -0.561 7.715 8.270 0.011 0.000 0.455 19 c N 5.041 123.644 118.600 0.005 0.000 2.435 19 c HA 0.807 5.621 4.570 0.065 -0.205 0.375 19 c C -0.149 174.006 174.090 0.108 0.000 1.281 19 c CA -0.972 55.380 56.329 0.037 0.000 1.963 19 c CB 0.005 42.472 42.510 -0.072 0.000 2.490 19 c HN 0.685 8.905 8.230 -0.017 0.000 0.557 20 K N 4.241 124.762 120.400 0.202 0.000 2.607 20 K HA 0.474 4.956 4.320 0.270 0.000 0.287 20 K C -3.211 173.343 176.600 -0.078 0.000 0.996 20 K CA -3.191 53.183 56.287 0.145 0.000 0.876 20 K CB -0.198 32.306 32.500 0.006 0.000 1.496 20 K HN 0.552 8.912 8.250 0.184 0.000 0.415 21 P HA -0.138 3.736 4.420 -1.187 -0.166 0.268 21 P C 0.302 177.191 177.300 -0.685 0.000 1.171 21 P CA 0.466 62.985 63.100 -0.970 0.000 0.761 21 P CB 0.345 31.128 31.700 -1.528 0.000 0.786 22 T N -1.247 112.953 114.554 -0.590 0.000 2.849 22 T HA -0.337 3.921 4.350 -0.153 0.000 0.270 22 T C 0.088 174.726 174.700 -0.102 0.000 1.066 22 T CA 2.481 64.443 62.100 -0.229 0.000 1.130 22 T CB 0.231 69.048 68.868 -0.086 0.000 0.864 22 T HN 0.127 7.966 8.240 -0.669 0.000 0.481 23 F N -2.694 117.259 119.950 0.005 0.000 2.282 23 F HA 0.182 4.764 4.527 0.091 0.000 0.289 23 F C -0.878 175.017 175.800 0.159 0.000 0.959 23 F CA -2.879 55.183 58.000 0.103 0.000 1.129 23 F CB -0.107 38.992 39.000 0.164 0.000 1.864 23 F HN -0.965 6.775 8.300 -0.903 0.018 0.569 24 Y N -2.385 118.110 120.300 0.326 0.000 2.402 24 Y HA 0.053 4.638 4.550 0.058 0.000 0.333 24 Y C -0.572 175.423 175.900 0.160 0.000 1.076 24 Y CA -1.992 56.209 58.100 0.168 0.000 1.299 24 Y CB 0.285 38.836 38.460 0.151 0.000 1.197 24 Y HN -0.151 8.894 8.280 1.275 0.000 0.517 25 Q N 6.374 126.127 119.800 -0.077 0.000 1.967 25 Q HA -0.263 3.923 4.340 -0.257 0.000 0.202 25 Q C -1.146 174.740 176.000 -0.190 0.000 0.985 25 Q CA 2.859 58.562 55.803 -0.167 0.000 0.839 25 Q CB 0.092 28.776 28.738 -0.089 0.000 0.906 25 Q HN 0.737 8.920 8.270 0.009 0.092 0.423 26 L N -6.469 114.693 121.223 -0.102 0.000 1.492 26 L HA 0.071 4.297 4.340 -0.190 0.000 0.135 26 L C 0.103 177.008 176.870 0.058 0.000 1.363 26 L CA 0.444 55.239 54.840 -0.075 0.000 1.164 26 L CB 0.966 42.998 42.059 -0.044 0.000 2.427 26 L HN -0.470 7.744 8.230 -0.027 0.000 0.476 27 I N -0.986 119.616 120.570 0.053 0.000 2.664 27 I HA 0.218 4.446 4.170 0.096 0.000 0.291 27 I C -0.345 175.829 176.117 0.095 0.000 1.120 27 I CA -0.718 60.628 61.300 0.076 0.000 1.503 27 I CB -2.307 35.720 38.000 0.046 0.000 1.506 27 I HN -0.111 8.113 8.210 0.024 0.000 0.621 28 T N 0.000 114.654 114.554 0.167 0.000 3.816 28 T HA 0.000 4.540 4.350 0.316 0.000 0.228 28 T CA 0.000 62.211 62.100 0.185 0.000 1.349 28 T CB 0.000 68.941 68.868 0.122 0.000 0.612 28 T HN 0.000 8.295 8.240 0.235 0.086 0.658