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 2epc_1_A DATA FIRST_RESID 234 DATA SEQUENCE GSSGSSGGET PYLCGQCGKS FTQRGSLAVH QRSCSQSGPS SG 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 234 G HA2 0.000 nan 3.960 nan 0.000 0.244 234 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 234 G C 0.000 174.903 174.900 0.005 0.000 0.946 234 G CA 0.000 45.102 45.100 0.004 0.000 0.502 235 S N 0.891 116.594 115.700 0.005 0.000 2.601 235 S HA 0.262 4.736 4.470 0.006 0.000 0.271 235 S C -0.884 173.719 174.600 0.005 0.000 1.305 235 S CA 0.002 58.205 58.200 0.006 0.000 1.022 235 S CB 0.900 64.105 63.200 0.007 0.000 0.940 235 S HN -0.137 8.176 8.310 0.005 0.000 0.525 236 S N 0.314 116.017 115.700 0.005 0.000 2.583 236 S HA -0.001 4.472 4.470 0.004 0.000 0.294 236 S C -0.895 173.707 174.600 0.004 0.000 1.121 236 S CA 0.511 58.714 58.200 0.005 0.000 0.910 236 S CB 0.533 63.736 63.200 0.004 0.000 1.102 236 S HN 0.019 8.332 8.310 0.006 0.000 0.451 237 G N 2.649 111.451 108.800 0.004 0.000 2.298 237 G HA2 -0.207 3.755 3.960 0.003 0.000 0.287 237 G HA3 -0.207 3.755 3.960 0.003 0.000 0.287 237 G C -1.097 173.806 174.900 0.004 0.000 1.075 237 G CA 0.182 45.284 45.100 0.003 0.000 0.960 237 G HN 0.169 8.462 8.290 0.004 0.000 0.502 238 S N -0.469 115.234 115.700 0.005 0.000 2.489 238 S HA 0.067 4.540 4.470 0.006 0.000 0.277 238 S C 0.538 175.140 174.600 0.004 0.000 1.230 238 S CA -0.038 58.165 58.200 0.006 0.000 1.053 238 S CB 0.697 63.903 63.200 0.008 0.000 0.955 238 S HN -0.207 8.106 8.310 0.005 0.000 0.488 239 S N 9.056 124.757 115.700 0.002 0.000 2.257 239 S HA 0.255 4.724 4.470 -0.002 0.000 0.191 239 S C -0.552 174.045 174.600 -0.005 0.000 1.386 239 S CA -0.371 57.828 58.200 -0.002 0.000 1.233 239 S CB 0.491 63.688 63.200 -0.004 0.000 1.138 239 S HN 0.349 8.661 8.310 0.003 0.000 0.483 240 G N 0.187 108.987 108.800 -0.000 0.000 2.613 240 G HA2 0.482 4.435 3.960 -0.011 0.000 0.303 240 G HA3 0.482 4.448 3.960 0.010 0.000 0.303 240 G C -1.224 173.672 174.900 -0.006 0.000 1.312 240 G CA -0.674 44.425 45.100 -0.002 0.000 1.036 240 G HN -0.411 7.881 8.290 0.003 0.000 0.513 241 G N -1.500 107.293 108.800 -0.011 0.000 2.601 241 G HA2 -0.157 3.807 3.960 0.007 0.000 0.080 241 G HA3 -0.157 3.792 3.960 -0.019 0.000 0.080 241 G C -1.741 173.145 174.900 -0.023 0.000 1.046 241 G CA 0.732 45.826 45.100 -0.011 0.000 1.143 241 G HN 0.153 8.437 8.290 -0.011 0.000 0.507 242 E N 1.201 121.371 120.200 -0.050 0.000 2.585 242 E HA 0.185 4.503 4.350 -0.053 0.000 0.206 242 E C -0.445 176.045 176.600 -0.184 0.000 1.007 242 E CA -0.532 55.823 56.400 -0.075 0.000 1.028 242 E CB -0.549 29.141 29.700 -0.017 0.000 1.087 242 E HN 0.251 8.585 8.360 -0.043 0.000 0.455 243 T N 0.211 114.629 114.554 -0.225 0.000 2.802 243 T HA 0.087 4.339 4.350 -0.164 0.000 0.305 243 T C -1.435 173.008 174.700 -0.429 0.000 1.053 243 T CA -2.067 59.889 62.100 -0.240 0.000 1.058 243 T CB 0.037 68.804 68.868 -0.168 0.000 0.988 243 T HN -0.622 7.430 8.240 -0.179 0.081 0.539 244 P HA -0.164 4.146 4.420 -0.184 0.000 0.267 244 P C -1.124 175.996 177.300 -0.301 0.000 1.195 244 P CA 0.249 63.213 63.100 -0.227 0.000 0.773 244 P CB 0.371 32.016 31.700 -0.091 0.000 0.837 245 Y N 0.301 120.646 120.300 0.076 0.000 2.528 245 Y HA 0.201 4.801 4.550 0.083 0.000 0.335 245 Y C -0.729 175.250 175.900 0.132 0.000 1.093 245 Y CA -0.879 57.289 58.100 0.113 0.000 1.134 245 Y CB 3.322 41.878 38.460 0.161 0.000 1.253 245 Y HN -0.305 8.046 8.280 0.117 0.000 0.478 246 L N -0.509 120.915 121.223 0.336 0.000 2.526 246 L HA 0.493 5.203 4.340 0.228 -0.233 0.263 246 L C -0.974 176.042 176.870 0.243 0.000 0.943 246 L CA -1.418 53.563 54.840 0.234 0.000 0.859 246 L CB 3.931 46.066 42.059 0.126 0.000 1.313 246 L HN -0.162 8.292 8.230 0.374 0.000 0.406 247 C N 4.867 124.335 119.300 0.280 0.000 2.637 247 C HA 0.154 4.757 4.460 0.239 0.000 0.418 247 C C 1.347 176.436 174.990 0.165 0.000 1.319 247 C CA 0.106 59.283 59.018 0.265 0.000 1.949 247 C CB 2.246 30.227 27.740 0.401 0.000 2.639 247 C HN 0.357 8.758 8.230 0.286 0.000 0.594 248 G N 4.810 113.685 108.800 0.125 0.000 3.383 248 G HA2 0.104 4.112 3.960 0.080 0.000 0.251 248 G HA3 0.104 4.105 3.960 0.069 0.000 0.251 248 G C -0.536 174.406 174.900 0.070 0.000 1.203 248 G CA 0.788 45.938 45.100 0.084 0.000 0.852 248 G HN 0.539 8.903 8.290 0.122 0.000 0.531 249 Q N -0.851 119.004 119.800 0.091 0.000 2.459 249 Q HA 0.116 4.485 4.340 0.049 0.000 0.260 249 Q C -0.249 175.801 176.000 0.082 0.000 0.828 249 Q CA 1.138 56.983 55.803 0.070 0.000 0.987 249 Q CB 1.208 29.975 28.738 0.049 0.000 1.216 249 Q HN -0.118 8.129 8.270 0.129 0.101 0.558 250 C N -4.072 115.304 119.300 0.126 0.000 2.735 250 C HA 0.330 4.838 4.460 0.081 0.000 0.444 250 C C 0.920 175.960 174.990 0.084 0.000 1.331 250 C CA -0.869 58.217 59.018 0.113 0.000 2.225 250 C CB 2.299 30.140 27.740 0.168 0.000 2.917 250 C HN -0.397 7.935 8.230 0.169 0.000 0.567 251 G N 1.522 110.382 108.800 0.101 0.000 2.145 251 G HA2 -0.364 3.776 3.960 0.074 0.000 0.176 251 G HA3 -0.364 3.620 3.960 0.040 0.000 0.176 251 G C -1.071 173.837 174.900 0.013 0.000 1.013 251 G CA -0.331 44.805 45.100 0.060 0.000 0.689 251 G HN -0.026 8.354 8.290 0.150 0.000 0.506 252 K N -0.065 120.337 120.400 0.005 0.000 2.185 252 K HA 0.164 4.362 4.320 -0.203 0.000 0.271 252 K C -1.158 175.250 176.600 -0.321 0.000 1.013 252 K CA -0.628 55.531 56.287 -0.213 0.000 0.943 252 K CB 1.580 33.867 32.500 -0.356 0.000 0.998 252 K HN -0.730 7.582 8.250 0.104 0.000 0.468 253 S N 1.422 116.837 115.700 -0.476 0.000 2.578 253 S HA 0.574 5.176 4.470 -0.098 -0.190 0.283 253 S C -0.518 173.681 174.600 -0.667 0.000 1.195 253 S CA -0.306 57.690 58.200 -0.339 0.000 1.050 253 S CB 1.240 64.337 63.200 -0.171 0.000 1.012 253 S HN 0.067 8.105 8.310 -0.454 0.000 0.511 254 F N 2.048 122.036 119.950 0.063 0.000 2.613 254 F HA 0.314 4.853 4.527 0.020 0.000 0.314 254 F C 0.189 176.084 175.800 0.158 0.000 1.075 254 F CA -0.847 57.195 58.000 0.070 0.000 0.945 254 F CB 3.750 42.770 39.000 0.032 0.000 1.310 254 F HN -0.224 8.213 8.300 0.228 0.000 0.467 255 T N 0.391 115.133 114.554 0.313 0.000 3.034 255 T HA 0.006 4.488 4.350 0.220 0.000 0.248 255 T C 0.035 174.906 174.700 0.284 0.000 1.040 255 T CA 1.016 63.259 62.100 0.238 0.000 1.107 255 T CB 0.583 69.528 68.868 0.128 0.000 0.932 255 T HN 0.053 8.474 8.240 0.302 0.000 0.474 256 Q N 1.208 121.143 119.800 0.225 0.000 2.235 256 Q HA 0.210 4.645 4.340 0.157 0.000 0.256 256 Q C 0.321 176.292 176.000 -0.048 0.000 0.951 256 Q CA -1.272 54.603 55.803 0.120 0.000 0.890 256 Q CB 1.346 30.116 28.738 0.052 0.000 1.279 256 Q HN -0.361 8.047 8.270 0.231 0.000 0.444 257 R N 4.307 124.736 120.500 -0.118 0.000 2.062 257 R HA -0.324 3.337 4.340 -1.132 0.000 0.231 257 R C 2.076 178.164 176.300 -0.354 0.000 1.136 257 R CA 3.224 59.053 56.100 -0.451 0.000 0.948 257 R CB -0.081 30.107 30.300 -0.188 0.000 0.845 257 R HN 0.523 8.806 8.270 0.023 0.000 0.430 258 G N -1.851 106.836 108.800 -0.189 0.000 2.475 258 G HA2 -0.259 3.607 3.960 -0.157 0.000 0.220 258 G HA3 -0.259 3.637 3.960 -0.107 0.000 0.220 258 G C 1.196 175.975 174.900 -0.201 0.000 1.125 258 G CA 1.959 46.964 45.100 -0.159 0.000 0.755 258 G HN 0.482 8.698 8.290 -0.123 0.000 0.565 259 S N 1.913 117.481 115.700 -0.220 0.000 2.370 259 S HA -0.232 4.121 4.470 -0.194 0.000 0.226 259 S C 1.722 175.975 174.600 -0.579 0.000 1.033 259 S CA 2.911 60.939 58.200 -0.288 0.000 1.011 259 S CB -0.302 62.800 63.200 -0.164 0.000 0.852 259 S HN 0.070 8.251 8.310 -0.176 0.023 0.457 260 L N 1.284 122.104 121.223 -0.672 0.000 2.083 260 L HA -0.252 3.363 4.340 -1.208 0.000 0.209 260 L C 0.783 177.432 176.870 -0.370 0.000 1.083 260 L CA 2.753 57.165 54.840 -0.714 0.000 0.752 260 L CB -0.419 41.319 42.059 -0.534 0.000 0.899 260 L HN -0.653 7.165 8.230 -0.547 0.084 0.433 261 A N -0.615 122.031 122.820 -0.290 0.000 1.841 261 A HA -0.262 3.966 4.320 -0.154 0.000 0.214 261 A C 2.233 179.730 177.584 -0.145 0.000 1.195 261 A CA 3.203 55.132 52.037 -0.181 0.000 0.611 261 A CB -0.719 18.190 19.000 -0.152 0.000 0.835 261 A HN -0.528 7.346 8.150 -0.326 0.081 0.443 262 V N -2.406 117.423 119.914 -0.143 0.000 2.469 262 V HA -0.522 3.548 4.120 -0.083 0.000 0.251 262 V C 2.024 178.070 176.094 -0.080 0.000 1.064 262 V CA 4.159 66.401 62.300 -0.098 0.000 1.066 262 V CB -0.939 30.836 31.823 -0.080 0.000 0.667 262 V HN 0.159 8.248 8.190 -0.168 0.000 0.461 263 H N 0.540 119.474 119.070 -0.226 0.000 2.363 263 H HA -0.241 4.252 4.556 -0.106 0.000 0.301 263 H C 2.151 177.414 175.328 -0.108 0.000 1.074 263 H CA 3.144 59.083 56.048 -0.182 0.000 1.354 263 H CB 0.235 29.787 29.762 -0.350 0.000 1.397 263 H HN -0.372 7.710 8.280 -0.145 0.111 0.516 264 Q N -2.597 117.080 119.800 -0.206 0.000 2.234 264 Q HA -0.339 3.850 4.340 -0.252 0.000 0.206 264 Q C 0.903 176.796 176.000 -0.178 0.000 0.980 264 Q CA 2.975 58.659 55.803 -0.198 0.000 0.869 264 Q CB -0.100 28.577 28.738 -0.103 0.000 0.912 264 Q HN -0.513 7.600 8.270 -0.125 0.083 0.436 265 R N -2.965 117.447 120.500 -0.147 0.000 2.070 265 R HA -0.244 4.044 4.340 -0.087 0.000 0.232 265 R C 1.781 178.013 176.300 -0.113 0.000 1.138 265 R CA 2.395 58.431 56.100 -0.106 0.000 0.936 265 R CB -0.204 30.048 30.300 -0.079 0.000 0.839 265 R HN -0.418 7.624 8.270 -0.140 0.144 0.429 266 S N -1.454 114.164 115.700 -0.136 0.000 2.414 266 S HA -0.043 4.381 4.470 -0.078 0.000 0.227 266 S C 0.653 175.159 174.600 -0.157 0.000 1.022 266 S CA 1.543 59.674 58.200 -0.115 0.000 0.958 266 S CB 0.546 63.700 63.200 -0.076 0.000 0.797 266 S HN -0.427 7.795 8.310 -0.147 0.000 0.493 267 C N 3.534 122.653 119.300 -0.302 0.000 2.612 267 C HA 0.019 4.362 4.460 -0.194 0.000 0.403 267 C C 0.164 175.061 174.990 -0.155 0.000 1.056 267 C CA 0.806 59.646 59.018 -0.296 0.000 1.256 267 C CB -2.895 24.474 27.740 -0.618 0.000 1.741 267 C HN 0.161 8.144 8.230 -0.411 0.000 0.542 268 S N 5.513 121.158 115.700 -0.092 0.000 2.591 268 S HA 0.020 4.455 4.470 -0.058 0.000 0.235 268 S C 0.299 174.879 174.600 -0.033 0.000 1.074 268 S CA 0.563 58.729 58.200 -0.057 0.000 0.925 268 S CB 1.537 64.708 63.200 -0.047 0.000 0.818 268 S HN 0.196 8.428 8.310 -0.083 0.029 0.535 269 Q N 0.197 119.982 119.800 -0.025 0.000 2.494 269 Q HA -0.213 4.122 4.340 -0.008 0.000 0.266 269 Q C -1.790 174.205 176.000 -0.009 0.000 1.053 269 Q CA 0.788 56.585 55.803 -0.011 0.000 1.029 269 Q CB -0.550 28.186 28.738 -0.002 0.000 1.423 269 Q HN 0.274 8.526 8.270 -0.031 0.000 0.516 270 S N -1.743 113.950 115.700 -0.012 0.000 2.521 270 S HA 0.213 4.680 4.470 -0.006 0.000 0.295 270 S C -0.412 174.182 174.600 -0.009 0.000 1.098 270 S CA -0.304 57.890 58.200 -0.010 0.000 0.999 270 S CB 1.690 64.883 63.200 -0.011 0.000 1.034 270 S HN -0.257 8.014 8.310 -0.017 0.028 0.483 271 G N 2.531 111.327 108.800 -0.007 0.000 2.588 271 G HA2 0.286 4.242 3.960 -0.007 0.000 0.281 271 G HA3 0.286 4.244 3.960 -0.004 0.000 0.281 271 G C -2.416 172.480 174.900 -0.007 0.000 1.236 271 G CA -1.355 43.741 45.100 -0.006 0.000 0.969 271 G HN 0.032 8.319 8.290 -0.005 0.000 0.504 272 P HA -0.030 4.386 4.420 -0.008 0.000 0.255 272 P C -1.396 175.900 177.300 -0.006 0.000 1.173 272 P CA 0.331 63.427 63.100 -0.006 0.000 0.780 272 P CB 0.369 32.065 31.700 -0.005 0.000 0.758 273 S N 1.871 117.567 115.700 -0.007 0.000 2.593 273 S HA 0.198 4.665 4.470 -0.005 0.000 0.297 273 S C -0.655 173.941 174.600 -0.006 0.000 1.112 273 S CA -0.429 57.768 58.200 -0.006 0.000 1.043 273 S CB 1.282 64.478 63.200 -0.007 0.000 1.054 273 S HN 0.033 8.338 8.310 -0.008 0.000 0.516 274 S N 2.600 118.297 115.700 -0.005 0.000 2.689 274 S HA 0.333 4.800 4.470 -0.005 0.000 0.306 274 S C 0.180 174.777 174.600 -0.004 0.000 1.104 274 S CA -0.635 57.562 58.200 -0.005 0.000 0.973 274 S CB 0.703 63.901 63.200 -0.004 0.000 1.121 274 S HN 0.127 8.435 8.310 -0.004 0.000 0.523 275 G N 0.000 108.797 108.800 -0.004 0.000 5.446 275 G HA2 0.000 nan 3.960 nan 0.000 0.244 275 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 275 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 275 G HN 0.000 8.287 8.290 -0.004 0.000 0.925