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 1mea_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSDRFVKGTC PKCKSPDQYG DNCEVCGA 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 3.971 3.960 0.018 0.000 0.244 1 G C 0.000 174.912 174.900 0.020 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 S N 3.194 118.912 115.700 0.029 0.000 2.429 2 S HA 0.246 4.733 4.470 0.029 0.000 0.302 2 S C -0.668 173.958 174.600 0.043 0.000 1.115 2 S CA -0.529 57.693 58.200 0.037 0.000 1.095 2 S CB 0.666 63.896 63.200 0.049 0.000 0.987 2 S HN -0.219 8.110 8.310 0.032 0.000 0.474 3 D N 5.576 125.995 120.400 0.031 0.000 2.819 3 D HA 0.250 5.025 4.640 0.051 -0.105 0.326 3 D C 0.870 177.174 176.300 0.007 0.000 1.408 3 D CA -0.827 53.189 54.000 0.027 0.000 0.811 3 D CB 0.419 41.222 40.800 0.005 0.000 1.148 3 D HN 0.310 8.693 8.370 0.022 0.000 0.457 4 R N -0.086 120.438 120.500 0.040 0.000 2.143 4 R HA -0.348 3.989 4.340 -0.005 0.000 0.239 4 R C -0.114 176.168 176.300 -0.030 0.000 1.126 4 R CA 2.237 58.357 56.100 0.034 0.000 0.927 4 R CB -0.140 30.232 30.300 0.119 0.000 0.860 4 R HN -0.120 8.114 8.270 0.061 0.072 0.433 5 F N -3.680 116.269 119.950 -0.001 0.000 2.650 5 F HA 0.099 4.612 4.527 -0.023 0.000 0.320 5 F C -1.618 174.169 175.800 -0.021 0.000 1.091 5 F CA -1.693 56.291 58.000 -0.026 0.000 0.962 5 F CB 3.377 42.339 39.000 -0.063 0.000 1.363 5 F HN -0.722 7.715 8.300 0.199 -0.018 0.482 6 V N 3.121 123.297 119.914 0.436 0.000 2.304 6 V HA 0.037 4.241 4.120 0.139 0.000 0.269 6 V C -0.384 175.784 176.094 0.122 0.000 1.036 6 V CA -0.412 62.013 62.300 0.208 0.000 0.840 6 V CB -0.228 31.701 31.823 0.176 0.000 1.036 6 V HN 0.469 9.160 8.190 0.835 0.000 0.466 7 K N 6.171 126.613 120.400 0.070 0.000 3.315 7 K HA -0.264 4.080 4.320 0.040 0.000 0.270 7 K C 0.985 177.518 176.600 -0.111 0.000 1.139 7 K CA 0.129 56.419 56.287 0.005 0.000 0.806 7 K CB -1.853 30.641 32.500 -0.010 0.000 1.300 7 K HN 0.695 9.002 8.250 0.096 0.000 0.475 8 G N -2.439 106.293 108.800 -0.113 0.000 2.271 8 G HA2 -0.434 3.306 3.960 -0.366 0.000 0.277 8 G HA3 -0.434 3.141 3.960 -0.641 0.000 0.277 8 G C -0.697 173.648 174.900 -0.925 0.000 1.004 8 G CA 1.639 46.408 45.100 -0.553 0.000 0.679 8 G HN 0.657 8.966 8.290 0.032 0.000 0.540 9 T N -2.110 112.033 114.554 -0.686 0.000 2.804 9 T HA 0.238 4.175 4.350 -0.835 -0.088 0.290 9 T C -2.315 171.684 174.700 -1.169 0.000 1.099 9 T CA -1.509 60.119 62.100 -0.787 0.000 1.011 9 T CB 3.549 72.130 68.868 -0.477 0.000 1.291 9 T HN -0.602 7.233 8.240 -0.487 0.113 0.523 10 C N 3.575 122.247 119.300 -1.046 0.000 2.252 10 C HA 0.308 3.854 4.460 -1.523 0.000 0.342 10 C C -0.381 174.428 174.990 -0.302 0.000 1.110 10 C CA -3.074 55.416 59.018 -0.880 0.000 1.581 10 C CB -1.103 26.432 27.740 -0.343 0.000 2.087 10 C HN 0.485 8.287 8.230 -0.713 0.000 0.500 11 P HA -0.080 4.234 4.420 -0.177 0.000 0.225 11 P C -0.269 176.997 177.300 -0.057 0.000 1.148 11 P CA 1.414 64.451 63.100 -0.106 0.000 0.779 11 P CB 0.180 31.872 31.700 -0.013 0.000 0.780 12 K N -3.132 117.251 120.400 -0.027 0.000 2.078 12 K HA -0.018 4.295 4.320 -0.011 0.000 0.203 12 K C 0.984 177.567 176.600 -0.029 0.000 1.043 12 K CA 1.439 57.719 56.287 -0.012 0.000 0.960 12 K CB 0.853 33.364 32.500 0.019 0.000 0.761 12 K HN -0.019 8.150 8.250 -0.008 0.076 0.448 13 C N -3.307 115.969 119.300 -0.039 0.000 2.884 13 C HA 0.406 4.845 4.460 -0.035 0.000 0.287 13 C C -0.468 174.477 174.990 -0.074 0.000 1.310 13 C CA -2.398 56.594 59.018 -0.043 0.000 1.725 13 C CB -0.376 27.349 27.740 -0.024 0.000 2.060 13 C HN -0.266 7.942 8.230 -0.038 0.000 0.618 14 K N 3.327 123.661 120.400 -0.111 0.000 4.546 14 K HA -0.455 3.782 4.320 -0.230 -0.055 0.278 14 K C -1.261 175.264 176.600 -0.124 0.000 0.746 14 K CA 1.110 57.306 56.287 -0.152 0.000 0.826 14 K CB -1.060 31.365 32.500 -0.125 0.000 1.996 14 K HN -0.129 7.959 8.250 -0.107 0.098 0.387 15 S N 5.806 121.420 115.700 -0.144 0.000 2.411 15 S HA 0.192 4.617 4.470 -0.074 0.000 0.304 15 S C -0.285 174.246 174.600 -0.115 0.000 1.098 15 S CA -3.245 54.893 58.200 -0.102 0.000 1.068 15 S CB 0.374 63.522 63.200 -0.086 0.000 1.032 15 S HN 0.133 8.329 8.310 -0.189 0.000 0.511 16 P HA -0.274 4.101 4.420 -0.074 0.000 0.235 16 P C -1.238 175.999 177.300 -0.106 0.000 1.116 16 P CA 2.193 65.249 63.100 -0.074 0.000 0.991 16 P CB 0.145 31.826 31.700 -0.030 0.000 0.764 17 D N -5.162 115.177 120.400 -0.101 0.000 2.378 17 D HA 0.070 4.503 4.640 -0.344 0.000 0.265 17 D C -1.115 175.034 176.300 -0.252 0.000 1.229 17 D CA -1.891 52.017 54.000 -0.153 0.000 0.914 17 D CB -0.020 40.898 40.800 0.198 0.000 1.140 17 D HN -0.251 8.055 8.370 -0.070 0.021 0.516 18 Q N 1.764 121.279 119.800 -0.475 0.000 2.835 18 Q HA 0.189 4.441 4.340 -0.147 0.000 0.235 18 Q C -1.132 174.672 176.000 -0.327 0.000 1.313 18 Q CA -1.175 54.425 55.803 -0.338 0.000 1.053 18 Q CB -2.071 26.412 28.738 -0.426 0.000 1.443 18 Q HN -0.299 7.622 8.270 -0.582 0.000 0.576 19 Y N 1.456 121.758 120.300 0.003 0.000 2.314 19 Y HA -0.022 4.576 4.550 0.081 0.000 0.294 19 Y C 0.647 176.587 175.900 0.068 0.000 1.139 19 Y CA 1.675 59.804 58.100 0.048 0.000 1.162 19 Y CB 1.022 39.495 38.460 0.023 0.000 1.121 19 Y HN -0.546 7.720 8.280 0.055 0.047 0.529 20 G N -4.708 104.225 108.800 0.221 0.000 4.250 20 G HA2 0.086 4.121 3.960 0.125 0.000 0.295 20 G HA3 0.086 4.118 3.960 0.119 0.000 0.295 20 G C -1.180 173.777 174.900 0.095 0.000 1.081 20 G CA -0.287 44.893 45.100 0.134 0.000 0.854 20 G HN 0.080 8.525 8.290 0.258 0.000 0.524 21 D N 0.321 120.770 120.400 0.081 0.000 2.788 21 D HA 0.071 4.739 4.640 0.048 0.000 0.289 21 D C -1.206 175.126 176.300 0.053 0.000 1.340 21 D CA -1.000 53.029 54.000 0.048 0.000 0.831 21 D CB 0.836 41.646 40.800 0.018 0.000 1.103 21 D HN -0.226 8.202 8.370 0.085 -0.007 0.476 22 N N -0.425 118.329 118.700 0.091 0.000 3.096 22 N HA -0.366 4.490 4.740 0.193 0.000 0.305 22 N C -0.820 174.757 175.510 0.111 0.000 1.112 22 N CA 1.178 54.301 53.050 0.123 0.000 0.852 22 N CB -1.347 37.188 38.487 0.079 0.000 0.946 22 N HN -0.050 8.312 8.380 0.094 0.074 0.628 23 C N 0.609 119.994 119.300 0.141 0.000 0.844 23 C HA -0.347 4.121 4.460 0.013 0.000 0.523 23 C C -0.092 174.931 174.990 0.055 0.000 1.160 23 C CA 0.637 59.708 59.018 0.087 0.000 2.202 23 C CB -1.071 26.779 27.740 0.183 0.000 3.447 23 C HN 0.296 8.640 8.230 0.191 0.000 0.277 24 E N 7.225 127.440 120.200 0.024 0.000 2.405 24 E HA 0.124 4.489 4.350 0.025 0.000 0.214 24 E C -1.431 175.175 176.600 0.010 0.000 1.101 24 E CA -0.306 56.105 56.400 0.019 0.000 1.254 24 E CB -0.759 28.949 29.700 0.013 0.000 1.240 24 E HN 0.508 8.873 8.360 0.008 0.000 0.439 25 V N 0.020 119.941 119.914 0.011 0.000 2.950 25 V HA 0.049 4.170 4.120 0.001 0.000 0.231 25 V C 0.869 176.970 176.094 0.012 0.000 1.205 25 V CA 1.775 64.078 62.300 0.005 0.000 1.239 25 V CB 1.482 33.301 31.823 -0.007 0.000 1.050 25 V HN -0.296 7.811 8.190 0.021 0.097 0.498 26 C N -3.726 115.588 119.300 0.023 0.000 2.478 26 C HA 0.465 4.935 4.460 0.017 0.000 0.397 26 C C 0.653 175.661 174.990 0.031 0.000 1.360 26 C CA -0.538 58.495 59.018 0.025 0.000 2.191 26 C CB 2.921 30.679 27.740 0.030 0.000 2.654 26 C HN -0.076 8.172 8.230 0.030 0.000 0.548 27 G N 2.697 111.525 108.800 0.046 0.000 2.720 27 G HA2 -0.237 3.749 3.960 0.044 0.000 0.207 27 G HA3 -0.237 3.739 3.960 0.027 0.000 0.207 27 G C -0.414 174.513 174.900 0.045 0.000 1.068 27 G CA -0.264 44.861 45.100 0.042 0.000 1.077 27 G HN -0.542 7.785 8.290 0.061 0.000 0.597 28 A N 0.000 122.870 122.820 0.084 0.000 2.254 28 A HA 0.000 4.382 4.320 0.103 0.000 0.244 28 A CA 0.000 52.066 52.037 0.049 0.000 0.836 28 A CB 0.000 19.030 19.000 0.050 0.000 0.831 28 A HN 0.000 8.221 8.150 0.119 0.000 0.486