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 2pbd_1_V DATA FIRST_RESID 202 DATA SEQUENCE GPPPAPPLPA AXXXXXXXXX APGLAAAIAG AKLRKVS 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 202 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 202 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 202 G C 0.000 174.900 174.900 -0.000 0.000 0.946 202 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 203 P HA 0.369 4.789 4.420 -0.000 0.000 0.269 203 P C -1.865 175.435 177.300 -0.000 0.000 1.209 203 P CA -0.673 62.427 63.100 -0.000 0.000 0.776 203 P CB 0.302 32.002 31.700 -0.000 0.000 0.876 204 P HA 0.258 4.678 4.420 -0.000 0.000 0.274 204 P C -2.444 174.856 177.300 -0.000 0.000 1.256 204 P CA -1.088 62.012 63.100 -0.000 0.000 0.795 204 P CB -0.681 31.019 31.700 -0.000 0.000 1.038 205 P HA 0.195 4.615 4.420 -0.000 0.000 0.267 205 P C -0.569 176.731 177.300 -0.000 0.000 1.200 205 P CA 0.072 63.172 63.100 -0.000 0.000 0.772 205 P CB 0.095 31.795 31.700 -0.000 0.000 0.855 206 A N 3.913 126.733 122.820 -0.000 0.000 2.331 206 A HA 0.545 4.865 4.320 -0.000 0.000 0.283 206 A C -1.763 175.821 177.584 -0.000 0.000 1.142 206 A CA -0.980 51.057 52.037 -0.000 0.000 0.812 206 A CB -0.737 18.263 19.000 -0.000 0.000 1.074 206 A HN 0.479 8.629 8.150 -0.000 0.000 0.497 207 P HA 0.450 4.870 4.420 -0.000 0.000 0.276 207 P C -2.655 174.645 177.300 -0.000 0.000 1.244 207 P CA -1.128 61.972 63.100 -0.000 0.000 0.801 207 P CB -0.504 31.196 31.700 -0.000 0.000 1.006 208 P HA 0.128 4.548 4.420 -0.000 0.000 0.267 208 P C 0.235 177.535 177.300 -0.000 0.000 1.200 208 P CA 0.007 63.107 63.100 -0.000 0.000 0.772 208 P CB 0.324 32.024 31.700 -0.000 0.000 0.855 209 L N 3.520 124.743 121.223 -0.000 0.000 2.476 209 L HA 0.168 4.508 4.340 -0.000 0.000 0.264 209 L C -1.493 175.377 176.870 -0.000 0.000 1.224 209 L CA -1.570 53.270 54.840 -0.000 0.000 0.821 209 L CB -0.606 41.453 42.059 -0.000 0.000 1.101 209 L HN 0.361 8.591 8.230 -0.000 0.000 0.488 210 P HA 0.035 4.455 4.420 -0.000 0.000 0.266 210 P C -0.666 176.634 177.300 -0.000 0.000 1.195 210 P CA -0.035 63.065 63.100 -0.000 0.000 0.768 210 P CB 0.726 32.426 31.700 -0.000 0.000 0.838 211 A N 1.401 124.221 122.820 -0.000 0.000 2.503 211 A HA 0.578 4.898 4.320 -0.000 0.000 0.263 211 A C 0.758 178.342 177.584 -0.000 0.000 1.258 211 A CA 0.271 52.308 52.037 -0.000 0.000 0.936 211 A CB -0.152 18.848 19.000 -0.000 0.000 1.070 211 A HN 0.614 8.764 8.150 -0.000 0.000 0.522 223 P HA 0.368 4.788 4.420 -0.000 0.000 0.219 223 P C 0.981 178.281 177.300 -0.000 0.000 1.150 223 P CA 1.838 64.938 63.100 -0.000 0.000 0.814 223 P CB -0.296 31.404 31.700 -0.000 0.000 0.787 224 G N 0.002 108.802 108.800 -0.000 0.000 2.612 224 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 224 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 224 G C -0.078 174.822 174.900 -0.000 0.000 1.274 224 G CA -0.314 44.786 45.100 -0.000 0.000 0.849 224 G HN 0.310 8.600 8.290 -0.000 0.000 0.595 225 L N 0.911 122.134 121.223 -0.000 0.000 2.093 225 L HA 0.316 4.656 4.340 -0.000 0.000 0.208 225 L C 3.091 179.961 176.870 -0.000 0.000 1.085 225 L CA 3.341 58.181 54.840 -0.000 0.000 0.755 225 L CB -0.994 41.065 42.059 -0.000 0.000 0.904 225 L HN 1.603 9.833 8.230 -0.000 0.000 0.435 226 A N -0.430 122.390 122.820 -0.000 0.000 1.940 226 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 226 A C 2.448 180.032 177.584 -0.000 0.000 1.176 226 A CA 1.775 53.812 52.037 -0.000 0.000 0.631 226 A CB -1.085 17.915 19.000 -0.000 0.000 0.814 226 A HN 0.574 8.724 8.150 -0.000 0.000 0.446 227 A N -0.237 122.583 122.820 -0.000 0.000 1.930 227 A HA 0.207 4.527 4.320 -0.000 0.000 0.217 227 A C 2.483 180.067 177.584 -0.000 0.000 1.175 227 A CA 1.899 53.936 52.037 -0.000 0.000 0.627 227 A CB -0.921 18.079 19.000 -0.000 0.000 0.815 227 A HN 1.018 9.168 8.150 -0.000 0.000 0.443 228 A N 0.008 122.828 122.820 -0.000 0.000 1.902 228 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 228 A C 2.098 179.682 177.584 -0.000 0.000 1.181 228 A CA 1.464 53.501 52.037 -0.000 0.000 0.623 228 A CB -0.604 18.396 19.000 -0.000 0.000 0.818 228 A HN 0.485 8.635 8.150 -0.000 0.000 0.443 229 I N -0.140 120.430 120.570 -0.000 0.000 2.163 229 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 229 I C 2.971 179.088 176.117 -0.000 0.000 1.085 229 I CA 1.196 62.496 61.300 -0.000 0.000 1.347 229 I CB -0.313 37.687 38.000 -0.000 0.000 1.044 229 I HN 0.361 8.571 8.210 -0.000 0.000 0.408 230 A N 0.588 123.408 122.820 -0.000 0.000 1.933 230 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 230 A C 2.305 179.889 177.584 -0.000 0.000 1.175 230 A CA 1.873 53.910 52.037 -0.000 0.000 0.628 230 A CB -1.284 17.716 19.000 -0.000 0.000 0.814 230 A HN 0.491 8.641 8.150 -0.000 0.000 0.444 231 G N -0.998 107.802 108.800 -0.000 0.000 2.920 231 G HA2 0.367 4.327 3.960 -0.000 0.000 0.208 231 G HA3 0.367 4.327 3.960 -0.000 0.000 0.208 231 G C 0.579 175.479 174.900 -0.000 0.000 1.159 231 G CA 0.528 45.628 45.100 -0.000 0.000 0.784 231 G HN 0.786 9.076 8.290 -0.000 0.000 0.535 232 A N 0.914 123.734 122.820 -0.000 0.000 2.396 232 A HA 0.499 4.819 4.320 -0.000 0.000 0.279 232 A C 0.322 177.906 177.584 -0.000 0.000 1.165 232 A CA -0.225 51.812 52.037 -0.000 0.000 0.824 232 A CB 0.204 19.204 19.000 -0.000 0.000 1.100 232 A HN 0.243 8.393 8.150 -0.000 0.000 0.516 233 K N 3.942 124.342 120.400 -0.000 0.000 2.299 233 K HA 0.357 4.677 4.320 -0.000 0.000 0.268 233 K C -0.833 175.767 176.600 -0.000 0.000 1.075 233 K CA -0.094 56.193 56.287 -0.000 0.000 0.936 233 K CB 0.901 33.401 32.500 -0.000 0.000 1.228 233 K HN 0.669 8.919 8.250 -0.000 0.000 0.454 234 L N 4.226 125.449 121.223 -0.000 0.000 2.426 234 L HA 0.257 4.597 4.340 -0.000 0.000 0.271 234 L C 0.927 177.797 176.870 -0.000 0.000 1.169 234 L CA -0.336 54.504 54.840 -0.000 0.000 0.836 234 L CB 0.188 42.247 42.059 -0.000 0.000 1.112 234 L HN 0.491 8.721 8.230 -0.000 0.000 0.465 235 R N 2.380 122.880 120.500 -0.000 0.000 2.540 235 R HA 0.438 4.778 4.340 -0.000 0.000 0.287 235 R C -0.771 175.529 176.300 -0.000 0.000 0.980 235 R CA -1.066 55.034 56.100 -0.000 0.000 0.966 235 R CB 1.242 31.542 30.300 -0.000 0.000 1.106 235 R HN 0.559 8.829 8.270 -0.000 0.000 0.480 236 K N 0.782 121.182 120.400 -0.000 0.000 2.380 236 K HA 0.141 4.461 4.320 -0.000 0.000 0.267 236 K C -0.526 176.074 176.600 -0.000 0.000 0.990 236 K CA -0.644 55.643 56.287 -0.000 0.000 0.946 236 K CB 0.729 33.229 32.500 -0.000 0.000 0.937 236 K HN 0.296 8.546 8.250 -0.000 0.000 0.491 237 V N 2.271 122.185 119.914 -0.000 0.000 2.385 237 V HA 0.353 4.473 4.120 -0.000 0.000 0.269 237 V C 0.056 176.150 176.094 -0.000 0.000 1.043 237 V CA 0.117 62.417 62.300 -0.000 0.000 0.906 237 V CB 0.117 31.940 31.823 -0.000 0.000 0.995 237 V HN 0.968 9.158 8.190 -0.000 0.000 0.467 238 S N 0.000 115.700 115.700 -0.000 0.000 2.498 238 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 238 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 238 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 238 S HN 0.000 8.310 8.310 -0.000 0.000 0.517