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 2gw9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLLcYcRKGH cKRGERVRGT cGIRFLYccP RR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.969 3.960 0.014 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.107 45.100 0.011 0.000 0.502 2 L N 1.112 122.347 121.223 0.020 0.000 2.382 2 L HA 0.006 4.356 4.340 0.016 0.000 0.259 2 L C -0.520 176.371 176.870 0.033 0.000 1.291 2 L CA 0.374 55.227 54.840 0.022 0.000 1.176 2 L CB -1.665 40.408 42.059 0.022 0.000 1.373 2 L HN 0.188 8.430 8.230 0.019 0.000 0.426 3 L N 2.816 124.059 121.223 0.035 0.000 2.641 3 L HA 0.393 4.761 4.340 0.047 0.000 0.261 3 L C -2.204 174.694 176.870 0.048 0.000 0.926 3 L CA 0.266 55.143 54.840 0.061 0.000 0.917 3 L CB 3.579 45.711 42.059 0.122 0.000 1.361 3 L HN -0.373 7.832 8.230 0.020 0.037 0.417 4 c N 4.172 122.748 118.600 -0.039 0.000 2.667 4 c HA 0.501 5.075 4.570 -0.091 -0.059 0.323 4 c C -1.778 172.232 174.090 -0.134 0.000 1.214 4 c CA -1.100 55.081 56.329 -0.246 0.000 1.721 4 c CB 2.538 44.514 42.510 -0.890 0.000 2.275 4 c HN 0.552 8.768 8.230 -0.024 0.000 0.491 5 Y N -1.568 118.573 120.300 -0.265 0.000 2.553 5 Y HA 0.220 4.878 4.550 0.180 0.000 0.347 5 Y C -1.207 174.773 175.900 0.134 0.000 1.019 5 Y CA -0.554 57.564 58.100 0.029 0.000 1.032 5 Y CB 4.747 43.224 38.460 0.030 0.000 1.284 5 Y HN 1.033 9.161 8.280 -0.083 0.102 0.466 6 c N 2.434 121.287 118.600 0.421 0.000 2.527 6 c HA 0.580 5.614 4.570 0.443 -0.199 0.396 6 c C -0.104 174.183 174.090 0.328 0.000 1.289 6 c CA -0.212 56.362 56.329 0.408 0.000 2.047 6 c CB -0.485 42.252 42.510 0.379 0.000 2.568 6 c HN 0.502 8.950 8.230 0.363 0.000 0.573 7 R N 2.471 123.119 120.500 0.247 0.000 2.740 7 R HA 0.346 4.764 4.340 0.131 0.000 0.282 7 R C -1.379 174.891 176.300 -0.050 0.000 0.969 7 R CA -2.385 53.787 56.100 0.121 0.000 0.918 7 R CB 3.115 33.472 30.300 0.095 0.000 1.175 7 R HN 1.004 9.314 8.270 0.258 0.115 0.464 8 K N 2.141 122.418 120.400 -0.205 0.000 2.262 8 K HA 0.417 4.298 4.320 -1.015 -0.171 0.282 8 K C 1.555 177.976 176.600 -0.299 0.000 1.066 8 K CA -0.203 55.749 56.287 -0.557 0.000 0.901 8 K CB 0.205 32.366 32.500 -0.565 0.000 1.089 8 K HN 0.460 8.661 8.250 -0.081 0.000 0.476 9 G N 6.271 114.882 108.800 -0.315 0.000 2.609 9 G HA2 -0.397 3.431 3.960 -0.220 0.000 0.235 9 G HA3 -0.397 3.331 3.960 -0.387 0.000 0.235 9 G C -1.257 173.565 174.900 -0.131 0.000 1.177 9 G CA 0.815 45.755 45.100 -0.267 0.000 0.707 9 G HN 0.895 8.841 8.290 -0.394 0.108 0.513 10 H N -3.543 115.481 119.070 -0.078 0.000 3.024 10 H HA 0.242 4.782 4.556 -0.027 0.000 0.324 10 H C -2.250 173.058 175.328 -0.033 0.000 1.347 10 H CA -2.455 53.568 56.048 -0.041 0.000 1.182 10 H CB 1.865 31.607 29.762 -0.034 0.000 1.889 10 H HN -0.164 8.068 8.280 0.106 0.112 0.528 11 c N -0.203 118.439 118.600 0.070 0.000 2.563 11 c HA -0.028 4.549 4.570 0.013 0.000 0.358 11 c C 0.491 174.502 174.090 -0.132 0.000 1.336 11 c CA -0.711 55.608 56.329 -0.017 0.000 2.454 11 c CB 0.078 42.582 42.510 -0.011 0.000 2.448 11 c HN 0.271 8.553 8.230 0.086 0.000 0.670 12 K N -0.141 120.194 120.400 -0.108 0.000 2.102 12 K HA 0.015 4.217 4.320 -0.196 0.000 0.244 12 K C 0.342 176.871 176.600 -0.117 0.000 1.021 12 K CA -0.503 55.702 56.287 -0.136 0.000 0.913 12 K CB 0.827 33.267 32.500 -0.101 0.000 1.062 12 K HN 0.132 8.642 8.250 -0.070 -0.302 0.485 13 R N 0.605 121.037 120.500 -0.113 0.000 3.572 13 R HA -0.229 4.061 4.340 -0.085 0.000 0.186 13 R C 0.094 176.355 176.300 -0.065 0.000 1.727 13 R CA 0.725 56.774 56.100 -0.085 0.000 1.267 13 R CB -2.176 28.078 30.300 -0.076 0.000 1.318 13 R HN 0.556 8.753 8.270 -0.121 0.000 0.718 14 G N 0.897 109.660 108.800 -0.062 0.000 3.897 14 G HA2 -0.079 3.855 3.960 -0.044 0.000 0.207 14 G HA3 -0.079 3.848 3.960 -0.055 0.000 0.207 14 G C -1.786 173.084 174.900 -0.050 0.000 0.872 14 G CA 0.795 45.864 45.100 -0.052 0.000 0.872 14 G HN 0.501 8.703 8.290 -0.066 0.049 0.442 15 E N 2.136 122.303 120.200 -0.055 0.000 2.146 15 E HA 0.183 4.616 4.350 -0.049 -0.112 0.282 15 E C -1.119 175.458 176.600 -0.038 0.000 0.989 15 E CA -0.507 55.864 56.400 -0.049 0.000 0.799 15 E CB 0.847 30.516 29.700 -0.052 0.000 1.088 15 E HN -0.309 8.013 8.360 -0.063 0.000 0.397 16 R N 4.144 124.623 120.500 -0.034 0.000 2.349 16 R HA 0.240 4.570 4.340 -0.017 0.000 0.299 16 R C -0.417 175.873 176.300 -0.017 0.000 1.027 16 R CA -2.768 53.319 56.100 -0.022 0.000 0.958 16 R CB 1.264 31.553 30.300 -0.018 0.000 1.047 16 R HN 0.624 8.785 8.270 -0.039 0.085 0.468 17 V N 5.661 125.577 119.914 0.003 0.000 2.540 17 V HA -0.320 3.815 4.120 0.025 0.000 0.297 17 V C 0.143 176.252 176.094 0.026 0.000 1.024 17 V CA 2.157 64.471 62.300 0.023 0.000 1.105 17 V CB -0.215 31.632 31.823 0.040 0.000 0.938 17 V HN 0.519 8.712 8.190 0.005 0.000 0.482 18 R N 8.776 129.298 120.500 0.036 0.000 2.221 18 R HA 0.304 4.668 4.340 0.041 0.000 0.195 18 R C -0.383 175.986 176.300 0.115 0.000 0.956 18 R CA -0.372 55.763 56.100 0.057 0.000 1.064 18 R CB 2.508 32.822 30.300 0.023 0.000 1.049 18 R HN 0.919 9.103 8.270 0.038 0.109 0.534 19 G N -1.740 107.157 108.800 0.162 0.000 2.494 19 G HA2 0.121 4.146 3.960 0.108 0.000 0.308 19 G HA3 0.121 4.185 3.960 0.174 0.000 0.308 19 G C -2.517 172.484 174.900 0.168 0.000 1.263 19 G CA 0.518 45.712 45.100 0.157 0.000 0.840 19 G HN -0.352 8.038 8.290 0.167 0.000 0.479 20 T N -2.608 112.022 114.554 0.127 0.000 2.855 20 T HA 0.360 4.797 4.350 0.145 0.000 0.281 20 T C -0.862 173.893 174.700 0.091 0.000 1.007 20 T CA -1.597 60.573 62.100 0.117 0.000 1.009 20 T CB 1.743 70.657 68.868 0.078 0.000 0.983 20 T HN -0.157 8.140 8.240 0.096 0.000 0.455 21 c N 3.944 122.623 118.600 0.131 0.000 2.525 21 c HA 0.124 4.668 4.570 -0.044 0.000 0.291 21 c C 0.417 174.523 174.090 0.027 0.000 1.351 21 c CA 0.176 56.545 56.329 0.066 0.000 1.771 21 c CB 1.039 43.654 42.510 0.175 0.000 2.177 21 c HN 0.849 9.071 8.230 0.188 0.121 0.510 22 G N -1.767 107.096 108.800 0.104 0.000 2.356 22 G HA2 -0.027 3.948 3.960 0.025 0.000 0.281 22 G HA3 -0.027 3.919 3.960 -0.022 0.000 0.281 22 G C -2.752 172.241 174.900 0.155 0.000 1.246 22 G CA 0.142 45.278 45.100 0.060 0.000 0.889 22 G HN -0.552 7.848 8.290 0.183 0.000 0.486 23 I N 2.243 122.891 120.570 0.130 0.000 2.680 23 I HA -0.201 4.040 4.170 0.119 0.000 0.286 23 I C 0.115 176.427 176.117 0.326 0.000 1.144 23 I CA 1.526 62.924 61.300 0.163 0.000 1.370 23 I CB -0.789 37.272 38.000 0.103 0.000 1.420 23 I HN 0.104 8.347 8.210 0.056 0.000 0.540 24 R N -0.557 120.067 120.500 0.207 0.000 3.908 24 R HA -0.450 3.892 4.340 0.004 0.000 0.381 24 R C -1.795 174.469 176.300 -0.060 0.000 1.135 24 R CA 1.710 57.852 56.100 0.071 0.000 0.990 24 R CB -2.213 28.094 30.300 0.010 0.000 1.557 24 R HN 0.600 8.953 8.270 0.139 0.000 0.535 25 F N -2.497 117.471 119.950 0.031 0.000 2.529 25 F HA 0.946 5.723 4.527 0.060 -0.213 0.320 25 F C -0.688 175.155 175.800 0.072 0.000 1.118 25 F CA -1.552 56.481 58.000 0.054 0.000 0.915 25 F CB 3.225 42.255 39.000 0.050 0.000 1.161 25 F HN -0.342 8.044 8.300 0.385 0.145 0.445 26 L N 1.145 122.496 121.223 0.214 0.000 2.346 26 L HA 0.379 4.904 4.340 0.194 -0.068 0.274 26 L C -1.717 175.315 176.870 0.269 0.000 1.007 26 L CA -1.268 53.690 54.840 0.196 0.000 0.818 26 L CB 3.389 45.522 42.059 0.123 0.000 1.284 26 L HN 1.130 9.345 8.230 0.155 0.108 0.424 27 Y N 5.472 125.829 120.300 0.095 0.000 2.504 27 Y HA 0.163 4.903 4.550 0.107 -0.126 0.351 27 Y C -1.711 174.236 175.900 0.079 0.000 0.988 27 Y CA -1.031 57.121 58.100 0.087 0.000 1.239 27 Y CB -0.454 38.043 38.460 0.060 0.000 1.128 27 Y HN 0.413 8.753 8.280 0.309 0.125 0.525 28 c N 5.979 124.535 118.600 -0.074 0.000 2.411 28 c HA 0.569 5.230 4.570 -0.068 -0.132 0.330 28 c C -1.124 172.845 174.090 -0.201 0.000 1.224 28 c CA -1.819 54.452 56.329 -0.098 0.000 1.770 28 c CB 1.360 43.863 42.510 -0.013 0.000 2.297 28 c HN 0.978 9.111 8.230 -0.000 0.098 0.507 29 c N 3.229 121.737 118.600 -0.154 0.000 2.298 29 c HA 0.587 5.072 4.570 -0.142 0.000 0.323 29 c C -2.177 171.874 174.090 -0.066 0.000 1.284 29 c CA -2.081 54.170 56.329 -0.129 0.000 1.577 29 c CB 0.702 43.138 42.510 -0.124 0.000 2.249 29 c HN 1.236 9.300 8.230 -0.106 0.103 0.497 30 P HA -0.115 4.410 4.420 -0.050 -0.135 0.267 30 P C 0.239 177.518 177.300 -0.035 0.000 1.200 30 P CA 0.041 63.114 63.100 -0.045 0.000 0.772 30 P CB 0.482 32.154 31.700 -0.047 0.000 0.855 31 R N 3.574 124.055 120.500 -0.033 0.000 3.732 31 R HA 0.029 4.355 4.340 -0.022 0.000 0.258 31 R C -0.867 175.420 176.300 -0.021 0.000 1.661 31 R CA -1.228 54.857 56.100 -0.025 0.000 1.424 31 R CB -2.100 28.186 30.300 -0.024 0.000 1.308 31 R HN 0.107 8.355 8.270 -0.037 0.000 0.634 32 R N 0.000 120.488 120.500 -0.020 0.000 0.000 32 R HA 0.000 4.333 4.340 -0.012 0.000 0.000 32 R CA 0.000 56.091 56.100 -0.015 0.000 0.000 32 R CB 0.000 30.289 30.300 -0.019 0.000 0.000 32 R HN 0.000 8.138 8.270 -0.022 0.118 0.000